Entering Link 1 = C:\G09W\l1.exe PID= 2524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.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: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %NoSave %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EndoHF631GNFDA_new.chk %rwf={parent file name}.rwf ------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) ------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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 TS HF B3YLP 631G op freq ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.50846 -1.1418 -0.20671 C 1.50845 1.1418 -0.2067 O 2.06935 0. 0.37794 O 1.93675 2.24234 0.01585 O 1.93677 -2.24234 0.01584 C -2.39752 -0.77912 -0.5798 C -2.39751 0.7791 -0.57981 H -2.32425 -1.17513 -1.59815 H -3.35702 -1.1421 -0.18833 H -2.32426 1.17511 -1.59817 H -3.35701 1.14209 -0.18833 C -0.93364 0.70153 1.46092 H -0.42758 1.24124 2.25683 C -0.93365 -0.70151 1.46094 H -0.4276 -1.24121 2.25686 C -1.31072 1.36555 0.29795 H -1.15803 2.44026 0.232 C -1.31074 -1.36556 0.29798 H -1.15805 -2.44026 0.23206 C 0.38176 -0.69703 -1.05621 H 0.00549 -1.34298 -1.83798 C 0.38175 0.69702 -1.0562 H 0.00549 1.34297 -1.83799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2017 calculate D2E/DX2 analytically ! ! R3 R(1,18) 2.8727 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4795 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2017 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.8727 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.4795 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.098 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(6,20) 2.821 calculate D2E/DX2 analytically ! ! R14 R(6,21) 2.7705 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.098 calculate D2E/DX2 analytically ! ! R17 R(7,16) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(7,22) 2.821 calculate D2E/DX2 analytically ! ! R19 R(7,23) 2.7705 calculate D2E/DX2 analytically ! ! R20 R(8,20) 2.8008 calculate D2E/DX2 analytically ! ! R21 R(10,22) 2.8009 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.403 calculate D2E/DX2 analytically ! ! R24 R(12,16) 1.3913 calculate D2E/DX2 analytically ! ! R25 R(12,22) 2.8401 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.0867 calculate D2E/DX2 analytically ! ! R27 R(14,18) 1.3913 calculate D2E/DX2 analytically ! ! R28 R(14,20) 2.8401 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.0875 calculate D2E/DX2 analytically ! ! R30 R(16,22) 2.2683 calculate D2E/DX2 analytically ! ! R31 R(16,23) 2.509 calculate D2E/DX2 analytically ! ! R32 R(17,22) 2.6588 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.0875 calculate D2E/DX2 analytically ! ! R34 R(18,20) 2.2683 calculate D2E/DX2 analytically ! ! R35 R(18,21) 2.509 calculate D2E/DX2 analytically ! ! R36 R(19,20) 2.6588 calculate D2E/DX2 analytically ! ! R37 R(20,21) 1.0817 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.394 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.7865 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 112.5392 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 107.4391 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 104.2352 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 130.7726 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 121.7866 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 112.5401 calculate D2E/DX2 analytically ! ! A8 A(3,2,22) 107.4391 calculate D2E/DX2 analytically ! ! A9 A(4,2,16) 104.2347 calculate D2E/DX2 analytically ! ! A10 A(4,2,22) 130.7724 calculate D2E/DX2 analytically ! ! A11 A(1,3,2) 109.283 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 111.1998 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 109.3041 calculate D2E/DX2 analytically ! ! A14 A(7,6,18) 112.7724 calculate D2E/DX2 analytically ! ! A15 A(7,6,20) 88.3324 calculate D2E/DX2 analytically ! ! A16 A(7,6,21) 101.7431 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 105.6912 calculate D2E/DX2 analytically ! ! A18 A(8,6,18) 110.5357 calculate D2E/DX2 analytically ! ! A19 A(8,6,21) 56.3615 calculate D2E/DX2 analytically ! ! A20 A(9,6,18) 106.9961 calculate D2E/DX2 analytically ! ! A21 A(9,6,20) 158.5521 calculate D2E/DX2 analytically ! ! A22 A(9,6,21) 148.4932 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 111.1997 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 109.304 calculate D2E/DX2 analytically ! ! A25 A(6,7,16) 112.7724 calculate D2E/DX2 analytically ! ! A26 A(6,7,22) 88.3327 calculate D2E/DX2 analytically ! ! A27 A(6,7,23) 101.7436 calculate D2E/DX2 analytically ! ! A28 A(10,7,11) 105.6914 calculate D2E/DX2 analytically ! ! A29 A(10,7,16) 110.5357 calculate D2E/DX2 analytically ! ! A30 A(10,7,23) 56.3625 calculate D2E/DX2 analytically ! ! A31 A(11,7,16) 106.996 calculate D2E/DX2 analytically ! ! A32 A(11,7,22) 158.5512 calculate D2E/DX2 analytically ! ! A33 A(11,7,23) 148.4931 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 119.7788 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 120.0941 calculate D2E/DX2 analytically ! ! A36 A(13,12,22) 115.7371 calculate D2E/DX2 analytically ! ! A37 A(14,12,16) 118.5084 calculate D2E/DX2 analytically ! ! A38 A(14,12,22) 89.9097 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 119.7788 calculate D2E/DX2 analytically ! ! A40 A(12,14,18) 118.5084 calculate D2E/DX2 analytically ! ! A41 A(12,14,20) 89.9088 calculate D2E/DX2 analytically ! ! A42 A(15,14,18) 120.0941 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 115.7375 calculate D2E/DX2 analytically ! ! A44 A(2,16,7) 124.8915 calculate D2E/DX2 analytically ! ! A45 A(2,16,12) 81.007 calculate D2E/DX2 analytically ! ! A46 A(2,16,17) 85.9016 calculate D2E/DX2 analytically ! ! A47 A(2,16,23) 48.3126 calculate D2E/DX2 analytically ! ! A48 A(7,16,12) 119.6006 calculate D2E/DX2 analytically ! ! A49 A(7,16,17) 116.6222 calculate D2E/DX2 analytically ! ! A50 A(12,16,17) 118.9664 calculate D2E/DX2 analytically ! ! A51 A(12,16,23) 124.4118 calculate D2E/DX2 analytically ! ! A52 A(17,16,23) 83.3166 calculate D2E/DX2 analytically ! ! A53 A(1,18,6) 124.89 calculate D2E/DX2 analytically ! ! A54 A(1,18,14) 81.007 calculate D2E/DX2 analytically ! ! A55 A(1,18,19) 85.9019 calculate D2E/DX2 analytically ! ! A56 A(1,18,21) 48.3119 calculate D2E/DX2 analytically ! ! A57 A(6,18,14) 119.6009 calculate D2E/DX2 analytically ! ! A58 A(6,18,19) 116.6223 calculate D2E/DX2 analytically ! ! A59 A(14,18,19) 118.9665 calculate D2E/DX2 analytically ! ! A60 A(14,18,21) 124.4108 calculate D2E/DX2 analytically ! ! A61 A(19,18,21) 83.3173 calculate D2E/DX2 analytically ! ! A62 A(1,20,6) 130.1328 calculate D2E/DX2 analytically ! ! A63 A(1,20,8) 142.7061 calculate D2E/DX2 analytically ! ! A64 A(1,20,14) 80.9876 calculate D2E/DX2 analytically ! ! A65 A(1,20,19) 88.0361 calculate D2E/DX2 analytically ! ! A66 A(1,20,21) 120.0243 calculate D2E/DX2 analytically ! ! A67 A(1,20,22) 107.4951 calculate D2E/DX2 analytically ! ! A68 A(6,20,14) 52.6977 calculate D2E/DX2 analytically ! ! A69 A(6,20,19) 47.8201 calculate D2E/DX2 analytically ! ! A70 A(6,20,22) 91.6671 calculate D2E/DX2 analytically ! ! A71 A(8,20,14) 73.9636 calculate D2E/DX2 analytically ! ! A72 A(8,20,18) 49.0294 calculate D2E/DX2 analytically ! ! A73 A(8,20,19) 54.7125 calculate D2E/DX2 analytically ! ! A74 A(8,20,21) 54.6997 calculate D2E/DX2 analytically ! ! A75 A(8,20,22) 99.8282 calculate D2E/DX2 analytically ! ! A76 A(14,20,19) 45.6792 calculate D2E/DX2 analytically ! ! A77 A(14,20,21) 118.5879 calculate D2E/DX2 analytically ! ! A78 A(14,20,22) 90.0902 calculate D2E/DX2 analytically ! ! A79 A(18,20,22) 107.1406 calculate D2E/DX2 analytically ! ! A80 A(19,20,21) 75.9482 calculate D2E/DX2 analytically ! ! A81 A(19,20,22) 130.9674 calculate D2E/DX2 analytically ! ! A82 A(21,20,22) 126.6685 calculate D2E/DX2 analytically ! ! A83 A(2,22,7) 130.1329 calculate D2E/DX2 analytically ! ! A84 A(2,22,10) 142.7063 calculate D2E/DX2 analytically ! ! A85 A(2,22,12) 80.9873 calculate D2E/DX2 analytically ! ! A86 A(2,22,17) 88.036 calculate D2E/DX2 analytically ! ! A87 A(2,22,20) 107.495 calculate D2E/DX2 analytically ! ! A88 A(2,22,23) 120.0241 calculate D2E/DX2 analytically ! ! A89 A(7,22,12) 52.6981 calculate D2E/DX2 analytically ! ! A90 A(7,22,17) 47.8205 calculate D2E/DX2 analytically ! ! A91 A(7,22,20) 91.6678 calculate D2E/DX2 analytically ! ! A92 A(10,22,12) 73.964 calculate D2E/DX2 analytically ! ! A93 A(10,22,16) 49.0296 calculate D2E/DX2 analytically ! ! A94 A(10,22,17) 54.7128 calculate D2E/DX2 analytically ! ! A95 A(10,22,20) 99.8285 calculate D2E/DX2 analytically ! ! A96 A(10,22,23) 54.7001 calculate D2E/DX2 analytically ! ! A97 A(12,22,17) 45.6797 calculate D2E/DX2 analytically ! ! A98 A(12,22,20) 90.0913 calculate D2E/DX2 analytically ! ! A99 A(12,22,23) 118.5883 calculate D2E/DX2 analytically ! ! A100 A(16,22,20) 107.1418 calculate D2E/DX2 analytically ! ! A101 A(17,22,20) 130.969 calculate D2E/DX2 analytically ! ! A102 A(17,22,23) 75.9479 calculate D2E/DX2 analytically ! ! A103 A(20,22,23) 126.6681 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 171.2723 calculate D2E/DX2 analytically ! ! D2 D(18,1,3,2) -63.9495 calculate D2E/DX2 analytically ! ! D3 D(20,1,3,2) -9.1696 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,6) 89.5743 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,14) -30.3815 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,19) -150.575 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,21) 124.7279 calculate D2E/DX2 analytically ! ! D8 D(5,1,18,6) -136.5043 calculate D2E/DX2 analytically ! ! D9 D(5,1,18,14) 103.5399 calculate D2E/DX2 analytically ! ! D10 D(5,1,18,19) -16.6536 calculate D2E/DX2 analytically ! ! D11 D(5,1,18,21) -101.3507 calculate D2E/DX2 analytically ! ! D12 D(3,1,20,6) -102.2476 calculate D2E/DX2 analytically ! ! D13 D(3,1,20,8) -129.6244 calculate D2E/DX2 analytically ! ! D14 D(3,1,20,14) -81.6816 calculate D2E/DX2 analytically ! ! D15 D(3,1,20,19) -127.0629 calculate D2E/DX2 analytically ! ! D16 D(3,1,20,21) 160.4194 calculate D2E/DX2 analytically ! ! D17 D(3,1,20,22) 5.5486 calculate D2E/DX2 analytically ! ! D18 D(5,1,20,6) 77.2564 calculate D2E/DX2 analytically ! ! D19 D(5,1,20,8) 49.8796 calculate D2E/DX2 analytically ! ! D20 D(5,1,20,14) 97.8224 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,19) 52.4411 calculate D2E/DX2 analytically ! ! D22 D(5,1,20,21) -20.0766 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,22) -174.9474 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,1) -171.2723 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,1) 63.9492 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,1) 9.1696 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,7) -89.5729 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,12) 30.3828 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,17) 150.5763 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,23) -124.7273 calculate D2E/DX2 analytically ! ! D31 D(4,2,16,7) 136.5052 calculate D2E/DX2 analytically ! ! D32 D(4,2,16,12) -103.539 calculate D2E/DX2 analytically ! ! D33 D(4,2,16,17) 16.6544 calculate D2E/DX2 analytically ! ! D34 D(4,2,16,23) 101.3509 calculate D2E/DX2 analytically ! ! D35 D(3,2,22,7) 102.2484 calculate D2E/DX2 analytically ! ! D36 D(3,2,22,10) 129.6251 calculate D2E/DX2 analytically ! ! D37 D(3,2,22,12) 81.6826 calculate D2E/DX2 analytically ! ! D38 D(3,2,22,17) 127.0644 calculate D2E/DX2 analytically ! ! D39 D(3,2,22,20) -5.5488 calculate D2E/DX2 analytically ! ! D40 D(3,2,22,23) -160.4182 calculate D2E/DX2 analytically ! ! D41 D(4,2,22,7) -77.2556 calculate D2E/DX2 analytically ! ! D42 D(4,2,22,10) -49.8788 calculate D2E/DX2 analytically ! ! D43 D(4,2,22,12) -97.8213 calculate D2E/DX2 analytically ! ! D44 D(4,2,22,17) -52.4395 calculate D2E/DX2 analytically ! ! D45 D(4,2,22,20) 174.9473 calculate D2E/DX2 analytically ! ! D46 D(4,2,22,23) 20.0779 calculate D2E/DX2 analytically ! ! D47 D(8,6,7,10) 0.001 calculate D2E/DX2 analytically ! ! D48 D(8,6,7,11) 116.311 calculate D2E/DX2 analytically ! ! D49 D(8,6,7,16) -124.8111 calculate D2E/DX2 analytically ! ! D50 D(8,6,7,22) -76.1581 calculate D2E/DX2 analytically ! ! D51 D(8,6,7,23) -58.2489 calculate D2E/DX2 analytically ! ! D52 D(9,6,7,10) -116.3089 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,11) 0.0011 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,16) 118.879 calculate D2E/DX2 analytically ! ! D55 D(9,6,7,22) 167.532 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,23) -174.5588 calculate D2E/DX2 analytically ! ! D57 D(18,6,7,10) 124.8131 calculate D2E/DX2 analytically ! ! D58 D(18,6,7,11) -118.8769 calculate D2E/DX2 analytically ! ! D59 D(18,6,7,16) 0.001 calculate D2E/DX2 analytically ! ! D60 D(18,6,7,22) 48.6539 calculate D2E/DX2 analytically ! ! D61 D(18,6,7,23) 66.5632 calculate D2E/DX2 analytically ! ! D62 D(20,6,7,10) 76.1589 calculate D2E/DX2 analytically ! ! D63 D(20,6,7,11) -167.531 calculate D2E/DX2 analytically ! ! D64 D(20,6,7,16) -48.6532 calculate D2E/DX2 analytically ! ! D65 D(20,6,7,22) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(20,6,7,23) 17.9091 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,10) 58.2497 calculate D2E/DX2 analytically ! ! D68 D(21,6,7,11) 174.5597 calculate D2E/DX2 analytically ! ! D69 D(21,6,7,16) -66.5624 calculate D2E/DX2 analytically ! ! D70 D(21,6,7,22) -17.9094 calculate D2E/DX2 analytically ! ! D71 D(21,6,7,23) -0.0001 calculate D2E/DX2 analytically ! ! D72 D(7,6,18,1) -66.6883 calculate D2E/DX2 analytically ! ! D73 D(7,6,18,14) 33.5062 calculate D2E/DX2 analytically ! ! D74 D(7,6,18,19) -171.2895 calculate D2E/DX2 analytically ! ! D75 D(8,6,18,1) 58.4854 calculate D2E/DX2 analytically ! ! D76 D(8,6,18,14) 158.6799 calculate D2E/DX2 analytically ! ! D77 D(8,6,18,19) -46.1157 calculate D2E/DX2 analytically ! ! D78 D(9,6,18,1) 173.0987 calculate D2E/DX2 analytically ! ! D79 D(9,6,18,14) -86.7068 calculate D2E/DX2 analytically ! ! D80 D(9,6,18,19) 68.4976 calculate D2E/DX2 analytically ! ! D81 D(7,6,20,1) 114.7029 calculate D2E/DX2 analytically ! ! D82 D(7,6,20,14) 88.8433 calculate D2E/DX2 analytically ! ! D83 D(7,6,20,19) 149.1764 calculate D2E/DX2 analytically ! ! D84 D(7,6,20,22) 0.0004 calculate D2E/DX2 analytically ! ! D85 D(9,6,20,1) -31.4327 calculate D2E/DX2 analytically ! ! D86 D(9,6,20,14) -57.2923 calculate D2E/DX2 analytically ! ! D87 D(9,6,20,19) 3.0408 calculate D2E/DX2 analytically ! ! D88 D(9,6,20,22) -146.1352 calculate D2E/DX2 analytically ! ! D89 D(6,7,16,2) 66.6876 calculate D2E/DX2 analytically ! ! D90 D(6,7,16,12) -33.5078 calculate D2E/DX2 analytically ! ! D91 D(6,7,16,17) 171.2893 calculate D2E/DX2 analytically ! ! D92 D(10,7,16,2) -58.4861 calculate D2E/DX2 analytically ! ! D93 D(10,7,16,12) -158.6815 calculate D2E/DX2 analytically ! ! D94 D(10,7,16,17) 46.1156 calculate D2E/DX2 analytically ! ! D95 D(11,7,16,2) -173.0996 calculate D2E/DX2 analytically ! ! D96 D(11,7,16,12) 86.705 calculate D2E/DX2 analytically ! ! D97 D(11,7,16,17) -68.4979 calculate D2E/DX2 analytically ! ! D98 D(6,7,22,2) -114.7026 calculate D2E/DX2 analytically ! ! D99 D(6,7,22,12) -88.8434 calculate D2E/DX2 analytically ! ! D100 D(6,7,22,17) -149.177 calculate D2E/DX2 analytically ! ! D101 D(6,7,22,20) 0.0004 calculate D2E/DX2 analytically ! ! D102 D(11,7,22,2) 31.4305 calculate D2E/DX2 analytically ! ! D103 D(11,7,22,12) 57.2897 calculate D2E/DX2 analytically ! ! D104 D(11,7,22,17) -3.0438 calculate D2E/DX2 analytically ! ! D105 D(11,7,22,20) 146.1335 calculate D2E/DX2 analytically ! ! D106 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,18) -165.5163 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,20) -119.9607 calculate D2E/DX2 analytically ! ! D109 D(16,12,14,15) 165.5161 calculate D2E/DX2 analytically ! ! D110 D(16,12,14,18) -0.0002 calculate D2E/DX2 analytically ! ! D111 D(16,12,14,20) 45.5555 calculate D2E/DX2 analytically ! ! D112 D(22,12,14,15) 119.9608 calculate D2E/DX2 analytically ! ! D113 D(22,12,14,18) -45.5555 calculate D2E/DX2 analytically ! ! D114 D(22,12,14,20) 0.0001 calculate D2E/DX2 analytically ! ! D115 D(13,12,16,2) 75.6854 calculate D2E/DX2 analytically ! ! D116 D(13,12,16,7) -159.1332 calculate D2E/DX2 analytically ! ! D117 D(13,12,16,17) -4.5089 calculate D2E/DX2 analytically ! ! D118 D(13,12,16,23) 98.0794 calculate D2E/DX2 analytically ! ! D119 D(14,12,16,2) -89.7838 calculate D2E/DX2 analytically ! ! D120 D(14,12,16,7) 35.3976 calculate D2E/DX2 analytically ! ! D121 D(14,12,16,17) -169.9781 calculate D2E/DX2 analytically ! ! D122 D(14,12,16,23) -67.3897 calculate D2E/DX2 analytically ! ! D123 D(13,12,22,2) 15.7015 calculate D2E/DX2 analytically ! ! D124 D(13,12,22,7) -144.5656 calculate D2E/DX2 analytically ! ! D125 D(13,12,22,10) -136.3888 calculate D2E/DX2 analytically ! ! D126 D(13,12,22,17) -80.4058 calculate D2E/DX2 analytically ! ! D127 D(13,12,22,20) 123.4072 calculate D2E/DX2 analytically ! ! D128 D(13,12,22,23) -103.6736 calculate D2E/DX2 analytically ! ! D129 D(14,12,22,2) -107.706 calculate D2E/DX2 analytically ! ! D130 D(14,12,22,7) 92.027 calculate D2E/DX2 analytically ! ! D131 D(14,12,22,10) 100.2037 calculate D2E/DX2 analytically ! ! D132 D(14,12,22,17) 156.1867 calculate D2E/DX2 analytically ! ! D133 D(14,12,22,20) -0.0002 calculate D2E/DX2 analytically ! ! D134 D(14,12,22,23) 132.9189 calculate D2E/DX2 analytically ! ! D135 D(12,14,18,1) 89.7828 calculate D2E/DX2 analytically ! ! D136 D(12,14,18,6) -35.3969 calculate D2E/DX2 analytically ! ! D137 D(12,14,18,19) 169.9773 calculate D2E/DX2 analytically ! ! D138 D(12,14,18,21) 67.3886 calculate D2E/DX2 analytically ! ! D139 D(15,14,18,1) -75.6865 calculate D2E/DX2 analytically ! ! D140 D(15,14,18,6) 159.1338 calculate D2E/DX2 analytically ! ! D141 D(15,14,18,19) 4.508 calculate D2E/DX2 analytically ! ! D142 D(15,14,18,21) -98.0807 calculate D2E/DX2 analytically ! ! D143 D(12,14,20,1) 107.7058 calculate D2E/DX2 analytically ! ! D144 D(12,14,20,6) -92.0275 calculate D2E/DX2 analytically ! ! D145 D(12,14,20,8) -100.2043 calculate D2E/DX2 analytically ! ! D146 D(12,14,20,19) -156.187 calculate D2E/DX2 analytically ! ! D147 D(12,14,20,21) -132.9187 calculate D2E/DX2 analytically ! ! D148 D(12,14,20,22) -0.0002 calculate D2E/DX2 analytically ! ! D149 D(15,14,20,1) -15.7013 calculate D2E/DX2 analytically ! ! D150 D(15,14,20,6) 144.5655 calculate D2E/DX2 analytically ! ! D151 D(15,14,20,8) 136.3887 calculate D2E/DX2 analytically ! ! D152 D(15,14,20,19) 80.406 calculate D2E/DX2 analytically ! ! D153 D(15,14,20,21) 103.6742 calculate D2E/DX2 analytically ! ! D154 D(15,14,20,22) -123.4073 calculate D2E/DX2 analytically ! ! D155 D(22,16,23,7) 115.4477 calculate D2E/DX2 analytically ! ! D156 D(20,18,21,6) -115.4479 calculate D2E/DX2 analytically ! ! D157 D(1,20,22,2) 0.0001 calculate D2E/DX2 analytically ! ! D158 D(1,20,22,7) -133.2581 calculate D2E/DX2 analytically ! ! D159 D(1,20,22,10) -154.3103 calculate D2E/DX2 analytically ! ! D160 D(1,20,22,12) -80.5753 calculate D2E/DX2 analytically ! ! D161 D(1,20,22,16) -104.3213 calculate D2E/DX2 analytically ! ! D162 D(1,20,22,17) -103.0682 calculate D2E/DX2 analytically ! ! D163 D(1,20,22,23) 152.7154 calculate D2E/DX2 analytically ! ! D164 D(6,20,22,2) 133.258 calculate D2E/DX2 analytically ! ! D165 D(6,20,22,7) -0.0002 calculate D2E/DX2 analytically ! ! D166 D(6,20,22,10) -21.0523 calculate D2E/DX2 analytically ! ! D167 D(6,20,22,12) 52.6826 calculate D2E/DX2 analytically ! ! D168 D(6,20,22,16) 28.9366 calculate D2E/DX2 analytically ! ! D169 D(6,20,22,17) 30.1897 calculate D2E/DX2 analytically ! ! D170 D(6,20,22,23) -74.0267 calculate D2E/DX2 analytically ! ! D171 D(8,20,22,2) 154.3099 calculate D2E/DX2 analytically ! ! D172 D(8,20,22,7) 21.0517 calculate D2E/DX2 analytically ! ! D173 D(8,20,22,10) -0.0004 calculate D2E/DX2 analytically ! ! D174 D(8,20,22,12) 73.7345 calculate D2E/DX2 analytically ! ! D175 D(8,20,22,16) 49.9885 calculate D2E/DX2 analytically ! ! D176 D(8,20,22,17) 51.2416 calculate D2E/DX2 analytically ! ! D177 D(8,20,22,23) -52.9748 calculate D2E/DX2 analytically ! ! D178 D(14,20,22,2) 80.5755 calculate D2E/DX2 analytically ! ! D179 D(14,20,22,7) -52.6827 calculate D2E/DX2 analytically ! ! D180 D(14,20,22,10) -73.7348 calculate D2E/DX2 analytically ! ! D181 D(14,20,22,12) 0.0001 calculate D2E/DX2 analytically ! ! D182 D(14,20,22,16) -23.7459 calculate D2E/DX2 analytically ! ! D183 D(14,20,22,17) -22.4928 calculate D2E/DX2 analytically ! ! D184 D(14,20,22,23) -126.7092 calculate D2E/DX2 analytically ! ! D185 D(18,20,22,2) 104.3212 calculate D2E/DX2 analytically ! ! D186 D(18,20,22,7) -28.9371 calculate D2E/DX2 analytically ! ! D187 D(18,20,22,10) -49.9892 calculate D2E/DX2 analytically ! ! D188 D(18,20,22,12) 23.7458 calculate D2E/DX2 analytically ! ! D189 D(18,20,22,16) -0.0002 calculate D2E/DX2 analytically ! ! D190 D(18,20,22,17) 1.2529 calculate D2E/DX2 analytically ! ! D191 D(18,20,22,23) -102.9636 calculate D2E/DX2 analytically ! ! D192 D(19,20,22,2) 103.0678 calculate D2E/DX2 analytically ! ! D193 D(19,20,22,7) -30.1905 calculate D2E/DX2 analytically ! ! D194 D(19,20,22,10) -51.2426 calculate D2E/DX2 analytically ! ! D195 D(19,20,22,12) 22.4924 calculate D2E/DX2 analytically ! ! D196 D(19,20,22,16) -1.2536 calculate D2E/DX2 analytically ! ! D197 D(19,20,22,17) -0.0005 calculate D2E/DX2 analytically ! ! D198 D(19,20,22,23) -104.217 calculate D2E/DX2 analytically ! ! D199 D(21,20,22,2) -152.7166 calculate D2E/DX2 analytically ! ! D200 D(21,20,22,7) 74.0252 calculate D2E/DX2 analytically ! ! D201 D(21,20,22,10) 52.973 calculate D2E/DX2 analytically ! ! D202 D(21,20,22,12) 126.708 calculate D2E/DX2 analytically ! ! D203 D(21,20,22,16) 102.962 calculate D2E/DX2 analytically ! ! D204 D(21,20,22,17) 104.2151 calculate D2E/DX2 analytically ! ! D205 D(21,20,22,23) -0.0013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.508464 -1.141800 -0.206705 2 6 0 1.508453 1.141800 -0.206700 3 8 0 2.069353 0.000003 0.377940 4 8 0 1.936749 2.242342 0.015847 5 8 0 1.936774 -2.242337 0.015840 6 6 0 -2.397515 -0.779117 -0.579796 7 6 0 -2.397513 0.779104 -0.579806 8 1 0 -2.324247 -1.175134 -1.598150 9 1 0 -3.357019 -1.142099 -0.188331 10 1 0 -2.324262 1.175107 -1.598167 11 1 0 -3.357008 1.142091 -0.188327 12 6 0 -0.933643 0.701533 1.460919 13 1 0 -0.427583 1.241239 2.256834 14 6 0 -0.933651 -0.701512 1.460936 15 1 0 -0.427597 -1.241205 2.256864 16 6 0 -1.310721 1.365554 0.297945 17 1 0 -1.158029 2.440255 0.232001 18 6 0 -1.310740 -1.365558 0.297980 19 1 0 -1.158049 -2.440261 0.232056 20 6 0 0.381755 -0.697029 -1.056207 21 1 0 0.005492 -1.342984 -1.837982 22 6 0 0.381746 0.697020 -1.056204 23 1 0 0.005491 1.342969 -1.837989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283600 0.000000 3 O 1.400043 1.400040 0.000000 4 O 3.418388 1.201731 2.275254 0.000000 5 O 1.201731 3.418386 2.275254 4.484679 0.000000 6 C 3.940483 4.368719 4.634350 5.316940 4.613226 7 C 4.368722 3.940473 4.634347 4.613209 5.316949 8 H 4.077610 4.689766 4.958790 5.695631 4.679763 9 H 4.865518 5.374881 5.574098 6.286502 5.410772 10 H 4.689778 4.077621 4.958802 4.679770 5.695645 11 H 5.374878 4.865496 5.574084 5.410740 6.286507 12 C 3.484642 2.989753 3.268482 3.563913 4.358201 13 H 3.936518 3.134824 3.362380 3.407975 4.769438 14 C 2.989784 3.484635 3.268491 4.358183 3.563956 15 H 3.134866 3.936515 3.362397 4.769422 3.408035 16 C 3.806481 2.872712 3.646372 3.375559 4.862374 17 H 4.487067 2.998094 4.048719 3.108624 5.617045 18 C 2.872749 3.806494 3.646393 4.862379 3.375602 19 H 2.998133 4.487082 4.048740 5.617054 3.108674 20 C 1.479509 2.317844 2.321770 3.493882 2.440358 21 H 2.227210 3.330784 3.312619 4.474483 2.824065 22 C 2.317844 1.479512 2.321771 2.440358 3.493882 23 H 3.330780 2.227211 3.312616 2.824064 4.474478 6 7 8 9 10 6 C 0.000000 7 C 1.558221 0.000000 8 H 1.095099 2.204867 0.000000 9 H 1.098020 2.182871 1.747941 0.000000 10 H 2.204867 1.095100 2.350241 2.902356 0.000000 11 H 2.182869 1.098019 2.902366 2.284190 1.747943 12 C 2.915435 2.512666 3.848839 3.462911 3.393538 13 H 4.001117 3.484354 4.929208 4.498970 4.296836 14 C 2.512669 2.915432 3.393535 2.964272 3.848845 15 H 3.484357 4.001114 4.296834 3.817108 4.929216 16 C 2.559524 1.515087 3.328289 3.272938 2.158420 17 H 3.543966 2.225932 4.216700 4.224393 2.512014 18 C 1.515085 2.559523 2.158418 2.115110 3.328300 19 H 2.225933 3.543967 2.512015 2.587937 4.216711 20 C 2.821001 3.182806 2.800845 3.863901 3.334838 21 H 2.770455 3.443936 2.348058 3.750758 3.438902 22 C 3.182803 2.820988 3.334826 4.256046 2.800852 23 H 3.443942 2.770451 3.438902 4.494820 2.348072 11 12 13 14 15 11 H 0.000000 12 C 2.964254 0.000000 13 H 3.817090 1.086674 0.000000 14 C 3.462889 1.403045 2.159593 0.000000 15 H 4.498945 2.159593 2.482444 1.086674 0.000000 16 C 2.115109 1.391266 2.152355 2.401560 3.378234 17 H 2.587936 2.140968 2.463968 3.381024 4.264592 18 C 3.272921 2.401561 3.378234 1.391266 2.152355 19 H 4.224380 3.381025 4.264592 2.140969 2.463969 20 C 4.256046 3.165781 3.922773 2.840127 3.453638 21 H 4.494815 3.993091 4.861407 3.489461 4.118943 22 C 3.863881 2.840102 3.453608 3.165779 3.922776 23 H 3.750751 3.489442 4.118917 3.993094 4.861414 16 17 18 19 20 16 C 0.000000 17 H 1.087495 0.000000 18 C 2.731112 3.809447 0.000000 19 H 3.809446 4.880516 1.087496 0.000000 20 C 2.992065 3.724643 2.268324 2.658849 0.000000 21 H 3.691988 4.466711 2.509046 2.615894 1.081667 22 C 2.268282 2.658806 2.992081 3.724663 1.394049 23 H 2.509011 2.615851 3.692011 4.466737 2.216833 21 22 23 21 H 0.000000 22 C 2.216836 0.000000 23 H 2.685953 1.081668 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 1.508464 -1.141800 -0.206705 2 6 0 1.508453 1.141800 -0.206700 3 8 0 2.069353 0.000003 0.377940 4 8 0 1.936749 2.242342 0.015847 5 8 0 1.936774 -2.242337 0.015840 6 6 0 -2.397515 -0.779117 -0.579796 7 6 0 -2.397513 0.779104 -0.579806 8 1 0 -2.324247 -1.175134 -1.598150 9 1 0 -3.357019 -1.142100 -0.188331 10 1 0 -2.324262 1.175107 -1.598167 11 1 0 -3.357008 1.142090 -0.188327 12 6 0 -0.933643 0.701533 1.460919 13 1 0 -0.427583 1.241239 2.256834 14 6 0 -0.933651 -0.701512 1.460936 15 1 0 -0.427597 -1.241205 2.256864 16 6 0 -1.310721 1.365554 0.297945 17 1 0 -1.158029 2.440255 0.232001 18 6 0 -1.310740 -1.365558 0.297980 19 1 0 -1.158049 -2.440261 0.232056 20 6 0 0.381755 -0.697029 -1.056207 21 1 0 0.005492 -1.342984 -1.837982 22 6 0 0.381746 0.697020 -1.056204 23 1 0 0.005491 1.342969 -1.837989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240728 0.8477969 0.6467487 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3791836165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396697 A.U. after 16 cycles Convg = 0.2486D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.35D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 2.31D-01 1.81D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 2.55D-03 9.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 2.67D-05 7.25D-04. 44 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.01D-07 4.25D-05. 5 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.89D-10 1.46D-06. Inverted reduced A of dimension 313 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81555 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48968 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43821 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38176 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10576 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16666 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19837 0.21243 0.22065 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32446 0.38983 Alpha virt. eigenvalues -- 0.39924 0.42225 0.44298 0.45565 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56253 0.57121 0.59321 0.61785 Alpha virt. eigenvalues -- 0.62009 0.63279 0.64374 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82097 0.82294 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94366 0.94390 0.97261 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07567 1.07800 1.08168 Alpha virt. eigenvalues -- 1.14960 1.15947 1.18249 1.19680 1.23765 Alpha virt. eigenvalues -- 1.24273 1.31784 1.35086 1.35626 1.37406 Alpha virt. eigenvalues -- 1.38492 1.40378 1.43688 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50210 1.51630 1.52386 1.61584 1.63364 Alpha virt. eigenvalues -- 1.69146 1.71420 1.72025 1.73008 1.76306 Alpha virt. eigenvalues -- 1.77757 1.77920 1.79648 1.80456 1.82034 Alpha virt. eigenvalues -- 1.82444 1.84879 1.85992 1.86528 1.89841 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96030 1.98628 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07181 2.08686 2.08816 Alpha virt. eigenvalues -- 2.13521 2.14455 2.22479 2.22565 2.25999 Alpha virt. eigenvalues -- 2.26703 2.29474 2.29542 2.31465 2.37114 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41451 2.42268 2.46729 Alpha virt. eigenvalues -- 2.52129 2.57991 2.58154 2.62353 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67080 2.67364 2.69214 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81355 2.83418 2.89748 2.92079 Alpha virt. eigenvalues -- 2.99341 3.03258 3.08485 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03897 4.09585 4.10943 4.17763 4.30251 Alpha virt. eigenvalues -- 4.34179 4.40755 4.41733 4.50921 4.54864 Alpha virt. eigenvalues -- 4.55471 4.74086 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305787 -0.025532 0.215515 0.000059 0.610146 0.000742 2 C -0.025532 4.305789 0.215517 0.610144 0.000059 0.000133 3 O 0.215515 0.215517 8.360725 -0.065074 -0.065074 -0.000007 4 O 0.000059 0.610144 -0.065074 7.984620 -0.000027 0.000000 5 O 0.610146 0.000059 -0.065074 -0.000027 7.984618 0.000089 6 C 0.000742 0.000133 -0.000007 0.000000 0.000089 5.061494 7 C 0.000133 0.000742 -0.000007 0.000089 0.000000 0.327561 8 H 0.000255 -0.000019 0.000000 0.000000 0.000004 0.364450 9 H -0.000028 0.000002 0.000000 0.000000 -0.000001 0.375137 10 H -0.000019 0.000255 0.000000 0.000004 0.000000 -0.029471 11 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 -0.032129 12 C -0.000914 -0.002575 0.003596 -0.002278 0.000144 -0.028368 13 H -0.000066 0.001553 -0.000306 0.000300 0.000002 -0.000087 14 C -0.002575 -0.000914 0.003596 0.000144 -0.002278 -0.031220 15 H 0.001553 -0.000066 -0.000306 0.000002 0.000300 0.005056 16 C 0.000234 -0.005503 -0.002031 -0.002598 0.000023 -0.031954 17 H -0.000021 -0.000207 0.000070 0.002778 0.000000 0.004711 18 C -0.005502 0.000234 -0.002031 0.000023 -0.002597 0.372817 19 H -0.000207 -0.000021 0.000070 0.000000 0.002777 -0.045640 20 C 0.325395 -0.030439 -0.099408 0.003663 -0.074189 -0.012748 21 H -0.026616 0.003712 0.002655 -0.000034 0.000417 -0.003138 22 C -0.030439 0.325391 -0.099409 -0.074189 0.003663 -0.010358 23 H 0.003712 -0.026616 0.002655 0.000417 -0.000034 -0.000388 7 8 9 10 11 12 1 C 0.000133 0.000255 -0.000028 -0.000019 0.000002 -0.000914 2 C 0.000742 -0.000019 0.000002 0.000255 -0.000028 -0.002575 3 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.003596 4 O 0.000089 0.000000 0.000000 0.000004 -0.000001 -0.002278 5 O 0.000000 0.000004 -0.000001 0.000000 0.000000 0.000144 6 C 0.327561 0.364450 0.375137 -0.029471 -0.032129 -0.028368 7 C 5.061493 -0.029471 -0.032129 0.364451 0.375138 -0.031220 8 H -0.029471 0.587027 -0.037925 -0.009551 0.004233 0.000743 9 H -0.032129 -0.037925 0.570714 0.004233 -0.011444 0.001668 10 H 0.364451 -0.009551 0.004233 0.587027 -0.037924 0.003594 11 H 0.375138 0.004233 -0.011444 -0.037924 0.570713 -0.005806 12 C -0.031220 0.000743 0.001668 0.003594 -0.005806 4.896014 13 H 0.005056 0.000012 -0.000002 -0.000151 -0.000088 0.372198 14 C -0.028368 0.003594 -0.005806 0.000743 0.001668 0.512313 15 H -0.000087 -0.000151 -0.000088 0.000012 -0.000002 -0.045388 16 C 0.372816 0.001400 0.001682 -0.033833 -0.035597 0.546414 17 H -0.045639 -0.000143 -0.000094 -0.001300 -0.000719 -0.038226 18 C -0.031955 -0.033833 -0.035597 0.001400 0.001682 -0.042802 19 H 0.004711 -0.001300 -0.000719 -0.000143 -0.000094 0.006672 20 C -0.010359 -0.005206 0.002101 0.001200 0.000187 -0.030026 21 H -0.000388 0.004554 0.000061 -0.000242 0.000014 0.000617 22 C -0.012749 0.001200 0.000187 -0.005205 0.002101 -0.003746 23 H -0.003138 -0.000242 0.000014 0.004554 0.000061 0.000293 13 14 15 16 17 18 1 C -0.000066 -0.002575 0.001553 0.000234 -0.000021 -0.005502 2 C 0.001553 -0.000914 -0.000066 -0.005503 -0.000207 0.000234 3 O -0.000306 0.003596 -0.000306 -0.002031 0.000070 -0.002031 4 O 0.000300 0.000144 0.000002 -0.002598 0.002778 0.000023 5 O 0.000002 -0.002278 0.000300 0.000023 0.000000 -0.002597 6 C -0.000087 -0.031220 0.005056 -0.031954 0.004711 0.372817 7 C 0.005056 -0.028368 -0.000087 0.372816 -0.045639 -0.031955 8 H 0.000012 0.003594 -0.000151 0.001400 -0.000143 -0.033833 9 H -0.000002 -0.005806 -0.000088 0.001682 -0.000094 -0.035597 10 H -0.000151 0.000743 0.000012 -0.033833 -0.001300 0.001400 11 H -0.000088 0.001668 -0.000002 -0.035597 -0.000719 0.001682 12 C 0.372198 0.512313 -0.045388 0.546414 -0.038226 -0.042802 13 H 0.557636 -0.045388 -0.006170 -0.047015 -0.006574 0.005500 14 C -0.045388 4.896007 0.372198 -0.042803 0.006672 0.546417 15 H -0.006170 0.372198 0.557637 0.005500 -0.000121 -0.047015 16 C -0.047015 -0.042803 0.005500 4.989210 0.364727 -0.021650 17 H -0.006574 0.006672 -0.000121 0.364727 0.559472 0.000227 18 C 0.005500 0.546417 -0.047015 -0.021650 0.000227 4.989202 19 H -0.000121 -0.038226 -0.006574 0.000227 -0.000004 0.364727 20 C -0.000076 -0.003744 0.000664 -0.018695 0.001416 0.100705 21 H 0.000007 0.000293 -0.000073 0.000943 -0.000042 -0.009879 22 C 0.000664 -0.030025 -0.000076 0.100709 -0.013645 -0.018693 23 H -0.000073 0.000617 0.000007 -0.009880 -0.000242 0.000943 19 20 21 22 23 1 C -0.000207 0.325395 -0.026616 -0.030439 0.003712 2 C -0.000021 -0.030439 0.003712 0.325391 -0.026616 3 O 0.000070 -0.099408 0.002655 -0.099409 0.002655 4 O 0.000000 0.003663 -0.000034 -0.074189 0.000417 5 O 0.002777 -0.074189 0.000417 0.003663 -0.000034 6 C -0.045640 -0.012748 -0.003138 -0.010358 -0.000388 7 C 0.004711 -0.010359 -0.000388 -0.012749 -0.003138 8 H -0.001300 -0.005206 0.004554 0.001200 -0.000242 9 H -0.000719 0.002101 0.000061 0.000187 0.000014 10 H -0.000143 0.001200 -0.000242 -0.005205 0.004554 11 H -0.000094 0.000187 0.000014 0.002101 0.000061 12 C 0.006672 -0.030026 0.000617 -0.003746 0.000293 13 H -0.000121 -0.000076 0.000007 0.000664 -0.000073 14 C -0.038226 -0.003744 0.000293 -0.030025 0.000617 15 H -0.006574 0.000664 -0.000073 -0.000076 0.000007 16 C 0.000227 -0.018695 0.000943 0.100709 -0.009880 17 H -0.000004 0.001416 -0.000042 -0.013645 -0.000242 18 C 0.364727 0.100705 -0.009879 -0.018693 0.000943 19 H 0.559472 -0.013643 -0.000242 0.001416 -0.000042 20 C -0.013643 5.397123 0.356131 0.368433 -0.030383 21 H -0.000242 0.356131 0.527674 -0.030384 -0.002602 22 C 0.001416 0.368433 -0.030384 5.397131 0.356131 23 H -0.000042 -0.030383 -0.002602 0.356131 0.527673 Mulliken atomic charges: 1 1 C 0.628385 2 C 0.628388 3 O -0.470747 4 O -0.458042 5 O -0.458041 6 C -0.286683 7 C -0.286681 8 H 0.150366 9 H 0.168034 10 H 0.150366 11 H 0.168034 12 C -0.112916 13 H 0.163189 14 C -0.112916 15 H 0.163188 16 C -0.132326 17 H 0.166905 18 C -0.132322 19 H 0.166905 20 C -0.228103 21 H 0.176562 22 C -0.228107 23 H 0.176564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628385 2 C 0.628388 3 O -0.470747 4 O -0.458042 5 O -0.458041 6 C 0.031717 7 C 0.031719 12 C 0.050273 14 C 0.050272 16 C 0.034579 18 C 0.034582 20 C -0.051542 22 C -0.051544 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.389597 2 C -0.389590 3 O -0.173386 4 O 0.420350 5 O 0.420359 6 C -0.989630 7 C -0.989631 8 H 0.428206 9 H 0.630803 10 H 0.428210 11 H 0.630799 12 C -0.451723 13 H 0.499565 14 C -0.451723 15 H 0.499566 16 C -0.520995 17 H 0.504828 18 C -0.520991 19 H 0.504830 20 C -0.567948 21 H 0.522821 22 C -0.567949 23 H 0.522823 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.389597 2 C -0.389590 3 O -0.173386 4 O 0.420350 5 O 0.420359 6 C 0.069380 7 C 0.069379 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.047842 13 H 0.000000 14 C 0.047843 15 H 0.000000 16 C -0.016167 17 H 0.000000 18 C -0.016161 19 H 0.000000 20 C -0.045126 21 H 0.000000 22 C -0.045126 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.8338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9143 Y= 0.0000 Z= -1.5516 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1728 YY= -82.0844 ZZ= -69.1610 XY= 0.0001 XZ= -0.6969 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7001 YY= -4.6117 ZZ= 8.3118 XY= 0.0001 XZ= -0.6969 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7891 YYY= -0.0002 ZZZ= 1.7473 XYY= -27.6207 XXY= 0.0002 XXZ= -9.5742 XZZ= 7.9236 YZZ= 0.0000 YYZ= -1.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6346 YYYY= -846.9280 ZZZZ= -371.7311 XXXY= 0.0011 XXXZ= -3.5635 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 14.3717 ZZZY= -0.0001 XXYY= -393.4546 XXZZ= -282.7763 YYZZ= -183.2065 XXYZ= -0.0001 YYXZ= 1.2281 ZZXY= 0.0000 N-N= 8.133791836165D+02 E-N=-3.054129419634D+03 KE= 6.071003128561D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.093 -0.001 232.682 -16.761 0.001 170.743 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 -0.000005763 -0.000009972 0.000003090 2 6 -0.000005014 0.000009699 0.000002557 3 8 -0.000003249 0.000000107 -0.000006218 4 8 -0.000000732 0.000004538 0.000009714 5 8 -0.000000723 -0.000004491 0.000009616 6 6 0.000006249 0.000002680 0.000000381 7 6 0.000006649 -0.000003080 0.000000289 8 1 0.000006660 -0.000005564 -0.000015675 9 1 0.000003329 -0.000001162 -0.000009831 10 1 0.000006689 0.000005497 -0.000015507 11 1 0.000002809 0.000001599 -0.000009749 12 6 -0.000009828 0.000011228 0.000001782 13 1 -0.000010524 -0.000000289 -0.000001253 14 6 -0.000009849 -0.000011950 0.000000730 15 1 -0.000010572 0.000000395 -0.000001384 16 6 -0.000001699 -0.000000820 -0.000006055 17 1 0.000001917 -0.000004382 -0.000002289 18 6 -0.000000595 0.000000984 -0.000005324 19 1 0.000001766 0.000004827 -0.000002319 20 6 0.000002776 0.000048031 0.000017595 21 1 0.000008453 -0.000004763 0.000006423 22 6 0.000002690 -0.000047730 0.000016732 23 1 0.000008563 0.000004617 0.000006695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048031 RMS 0.000010621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018913 RMS 0.000002069 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 --- -0.00888 0.00033 0.00101 0.00194 0.00268 Eigenvalues --- 0.00354 0.00530 0.00532 0.00578 0.00759 Eigenvalues --- 0.00822 0.00828 0.01046 0.01056 0.01111 Eigenvalues --- 0.01199 0.01364 0.01625 0.01749 0.01806 Eigenvalues --- 0.01862 0.02093 0.02151 0.02298 0.02403 Eigenvalues --- 0.02992 0.03027 0.03439 0.03587 0.03759 Eigenvalues --- 0.04469 0.04528 0.05800 0.06222 0.06589 Eigenvalues --- 0.07022 0.07776 0.08489 0.09279 0.09546 Eigenvalues --- 0.10848 0.13506 0.14826 0.17010 0.19852 Eigenvalues --- 0.22257 0.23016 0.24354 0.25318 0.25451 Eigenvalues --- 0.25978 0.26970 0.27201 0.27693 0.29298 Eigenvalues --- 0.30518 0.32773 0.33109 0.36136 0.36193 Eigenvalues --- 0.41105 0.90194 0.91388 Eigenvectors required to have negative eigenvalues: R30 R34 R32 R36 R7 1 -0.31403 -0.31402 -0.23028 -0.23028 -0.17624 R3 R31 R35 R18 R13 1 -0.17623 -0.15958 -0.15958 -0.14322 -0.14321 RFO step: Lambda0=1.667849287D-10 Lambda=-3.13561697D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009271 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R2 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R3 5.42871 0.00000 0.00000 0.00032 0.00032 5.42903 R4 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R5 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R6 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R7 5.42864 0.00000 0.00000 0.00039 0.00039 5.42903 R8 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R9 2.94461 0.00000 0.00000 0.00001 0.00001 2.94463 R10 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R11 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R12 2.86310 0.00000 0.00000 -0.00001 -0.00001 2.86308 R13 5.33092 0.00000 0.00000 -0.00020 -0.00020 5.33072 R14 5.23540 0.00000 0.00000 -0.00057 -0.00057 5.23483 R15 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R16 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.86310 -0.00001 0.00000 -0.00002 -0.00002 2.86308 R18 5.33089 0.00000 0.00000 -0.00018 -0.00018 5.33072 R19 5.23539 0.00000 0.00000 -0.00056 -0.00056 5.23483 R20 5.29283 0.00000 0.00000 -0.00026 -0.00026 5.29257 R21 5.29284 0.00000 0.00000 -0.00027 -0.00027 5.29257 R22 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R23 2.65137 0.00001 0.00000 0.00005 0.00005 2.65142 R24 2.62911 0.00000 0.00000 -0.00003 -0.00003 2.62908 R25 5.36701 0.00000 0.00000 0.00016 0.00016 5.36718 R26 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R27 2.62911 0.00000 0.00000 -0.00003 -0.00003 2.62908 R28 5.36706 0.00000 0.00000 0.00012 0.00012 5.36718 R29 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R30 4.28643 0.00000 0.00000 0.00010 0.00010 4.28654 R31 4.74134 0.00000 0.00000 -0.00028 -0.00028 4.74107 R32 5.02441 0.00000 0.00000 0.00000 0.00000 5.02441 R33 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R34 4.28651 0.00000 0.00000 0.00003 0.00003 4.28654 R35 4.74141 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0.00000 0.00000 0.00002 0.00002 0.36745 D173 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D174 1.28691 0.00000 0.00000 0.00002 0.00002 1.28693 D175 0.87246 0.00000 0.00000 0.00005 0.00005 0.87252 D176 0.89434 0.00000 0.00000 0.00007 0.00007 0.89441 D177 -0.92459 0.00000 0.00000 0.00028 0.00028 -0.92431 D178 1.40631 0.00000 0.00000 0.00021 0.00021 1.40652 D179 -0.91949 0.00000 0.00000 0.00000 0.00000 -0.91949 D180 -1.28692 0.00000 0.00000 -0.00002 -0.00002 -1.28693 D181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D182 -0.41444 0.00000 0.00000 0.00003 0.00003 -0.41441 D183 -0.39257 0.00000 0.00000 0.00005 0.00005 -0.39252 D184 -2.21149 0.00000 0.00000 0.00026 0.00026 -2.21124 D185 1.82075 0.00000 0.00000 0.00018 0.00018 1.82093 D186 -0.50505 0.00000 0.00000 -0.00003 -0.00003 -0.50507 D187 -0.87248 0.00000 0.00000 -0.00004 -0.00004 -0.87252 D188 0.41444 0.00000 0.00000 -0.00003 -0.00003 0.41441 D189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D190 0.02187 0.00000 0.00000 0.00002 0.00002 0.02189 D191 -1.79705 0.00000 0.00000 0.00023 0.00023 -1.79682 D192 1.79887 0.00000 0.00000 0.00017 0.00017 1.79904 D193 -0.52692 0.00000 0.00000 -0.00004 -0.00004 -0.52696 D194 -0.89435 0.00000 0.00000 -0.00006 -0.00006 -0.89441 D195 0.39257 0.00000 0.00000 -0.00004 -0.00004 0.39252 D196 -0.02188 0.00000 0.00000 -0.00001 -0.00001 -0.02189 D197 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D198 -1.81893 0.00000 0.00000 0.00022 0.00022 -1.81871 D199 -2.66541 0.00000 0.00000 -0.00002 -0.00002 -2.66543 D200 1.29198 0.00000 0.00000 -0.00023 -0.00023 1.29175 D201 0.92455 0.00000 0.00000 -0.00025 -0.00025 0.92431 D202 2.21147 0.00000 0.00000 -0.00023 -0.00023 2.21124 D203 1.79703 0.00000 0.00000 -0.00020 -0.00020 1.79682 D204 1.81890 0.00000 0.00000 -0.00018 -0.00018 1.81871 D205 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.559469D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2017 -DE/DX = 0.0 ! ! R3 R(1,18) 2.8727 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4795 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2017 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8727 -DE/DX = 0.0 ! ! R8 R(2,22) 1.4795 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5582 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0951 -DE/DX = 0.0 ! ! R11 R(6,9) 1.098 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5151 -DE/DX = 0.0 ! ! R13 R(6,20) 2.821 -DE/DX = 0.0 ! ! R14 R(6,21) 2.7705 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0951 -DE/DX = 0.0 ! ! R16 R(7,11) 1.098 -DE/DX = 0.0 ! ! R17 R(7,16) 1.5151 -DE/DX = 0.0 ! ! R18 R(7,22) 2.821 -DE/DX = 0.0 ! ! R19 R(7,23) 2.7705 -DE/DX = 0.0 ! ! R20 R(8,20) 2.8008 -DE/DX = 0.0 ! ! R21 R(10,22) 2.8009 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R23 R(12,14) 1.403 -DE/DX = 0.0 ! ! R24 R(12,16) 1.3913 -DE/DX = 0.0 ! ! R25 R(12,22) 2.8401 -DE/DX = 0.0 ! ! R26 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R27 R(14,18) 1.3913 -DE/DX = 0.0 ! ! R28 R(14,20) 2.8401 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0875 -DE/DX = 0.0 ! ! R30 R(16,22) 2.2683 -DE/DX = 0.0 ! ! R31 R(16,23) 2.509 -DE/DX = 0.0 ! ! R32 R(17,22) 2.6588 -DE/DX = 0.0 ! ! R33 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R34 R(18,20) 2.2683 -DE/DX = 0.0 ! ! R35 R(18,21) 2.509 -DE/DX = 0.0 ! ! R36 R(19,20) 2.6588 -DE/DX = 0.0 ! ! R37 R(20,21) 1.0817 -DE/DX = 0.0 ! ! R38 R(20,22) 1.394 -DE/DX = 0.0 ! ! R39 R(22,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.7865 -DE/DX = 0.0 ! ! A2 A(3,1,18) 112.5392 -DE/DX = 0.0 ! ! A3 A(3,1,20) 107.4391 -DE/DX = 0.0 ! ! A4 A(5,1,18) 104.2352 -DE/DX = 0.0 ! ! A5 A(5,1,20) 130.7726 -DE/DX = 0.0 ! ! A6 A(3,2,4) 121.7866 -DE/DX = 0.0 ! ! A7 A(3,2,16) 112.5401 -DE/DX = 0.0 ! ! A8 A(3,2,22) 107.4391 -DE/DX = 0.0 ! ! A9 A(4,2,16) 104.2347 -DE/DX = 0.0 ! ! A10 A(4,2,22) 130.7724 -DE/DX = 0.0 ! ! A11 A(1,3,2) 109.283 -DE/DX = 0.0 ! ! A12 A(7,6,8) 111.1998 -DE/DX = 0.0 ! ! A13 A(7,6,9) 109.3041 -DE/DX = 0.0 ! ! A14 A(7,6,18) 112.7724 -DE/DX = 0.0 ! ! A15 A(7,6,20) 88.3324 -DE/DX = 0.0 ! ! A16 A(7,6,21) 101.7431 -DE/DX = 0.0 ! ! A17 A(8,6,9) 105.6912 -DE/DX = 0.0 ! ! A18 A(8,6,18) 110.5357 -DE/DX = 0.0 ! ! A19 A(8,6,21) 56.3615 -DE/DX = 0.0 ! ! A20 A(9,6,18) 106.9961 -DE/DX = 0.0 ! ! A21 A(9,6,20) 158.5521 -DE/DX = 0.0 ! ! A22 A(9,6,21) 148.4932 -DE/DX = 0.0 ! ! A23 A(6,7,10) 111.1997 -DE/DX = 0.0 ! ! A24 A(6,7,11) 109.304 -DE/DX = 0.0 ! ! A25 A(6,7,16) 112.7724 -DE/DX = 0.0 ! ! A26 A(6,7,22) 88.3327 -DE/DX = 0.0 ! ! A27 A(6,7,23) 101.7436 -DE/DX = 0.0 ! ! A28 A(10,7,11) 105.6914 -DE/DX = 0.0 ! ! A29 A(10,7,16) 110.5357 -DE/DX = 0.0 ! ! A30 A(10,7,23) 56.3625 -DE/DX = 0.0 ! ! A31 A(11,7,16) 106.996 -DE/DX = 0.0 ! ! A32 A(11,7,22) 158.5512 -DE/DX = 0.0 ! ! A33 A(11,7,23) 148.4931 -DE/DX = 0.0 ! ! A34 A(13,12,14) 119.7788 -DE/DX = 0.0 ! ! A35 A(13,12,16) 120.0941 -DE/DX = 0.0 ! ! A36 A(13,12,22) 115.7371 -DE/DX = 0.0 ! ! A37 A(14,12,16) 118.5084 -DE/DX = 0.0 ! ! A38 A(14,12,22) 89.9097 -DE/DX = 0.0 ! ! A39 A(12,14,15) 119.7788 -DE/DX = 0.0 ! ! A40 A(12,14,18) 118.5084 -DE/DX = 0.0 ! ! A41 A(12,14,20) 89.9088 -DE/DX = 0.0 ! ! A42 A(15,14,18) 120.0941 -DE/DX = 0.0 ! ! A43 A(15,14,20) 115.7375 -DE/DX = 0.0 ! ! A44 A(2,16,7) 124.8915 -DE/DX = 0.0 ! ! A45 A(2,16,12) 81.007 -DE/DX = 0.0 ! ! A46 A(2,16,17) 85.9016 -DE/DX = 0.0 ! ! A47 A(2,16,23) 48.3126 -DE/DX = 0.0 ! ! A48 A(7,16,12) 119.6006 -DE/DX = 0.0 ! ! A49 A(7,16,17) 116.6222 -DE/DX = 0.0 ! ! A50 A(12,16,17) 118.9664 -DE/DX = 0.0 ! ! A51 A(12,16,23) 124.4118 -DE/DX = 0.0 ! ! A52 A(17,16,23) 83.3166 -DE/DX = 0.0 ! ! A53 A(1,18,6) 124.89 -DE/DX = 0.0 ! ! A54 A(1,18,14) 81.007 -DE/DX = 0.0 ! ! A55 A(1,18,19) 85.9019 -DE/DX = 0.0 ! ! A56 A(1,18,21) 48.3119 -DE/DX = 0.0 ! ! A57 A(6,18,14) 119.6009 -DE/DX = 0.0 ! ! A58 A(6,18,19) 116.6223 -DE/DX = 0.0 ! ! A59 A(14,18,19) 118.9665 -DE/DX = 0.0 ! ! A60 A(14,18,21) 124.4108 -DE/DX = 0.0 ! ! A61 A(19,18,21) 83.3173 -DE/DX = 0.0 ! ! A62 A(1,20,6) 130.1328 -DE/DX = 0.0 ! ! A63 A(1,20,8) 142.7061 -DE/DX = 0.0 ! ! A64 A(1,20,14) 80.9876 -DE/DX = 0.0 ! ! A65 A(1,20,19) 88.0361 -DE/DX = 0.0 ! ! A66 A(1,20,21) 120.0243 -DE/DX = 0.0 ! ! A67 A(1,20,22) 107.4951 -DE/DX = 0.0 ! ! A68 A(6,20,14) 52.6977 -DE/DX = 0.0 ! ! A69 A(6,20,19) 47.8201 -DE/DX = 0.0 ! ! A70 A(6,20,22) 91.6671 -DE/DX = 0.0 ! ! A71 A(8,20,14) 73.9636 -DE/DX = 0.0 ! ! A72 A(8,20,18) 49.0294 -DE/DX = 0.0 ! ! A73 A(8,20,19) 54.7125 -DE/DX = 0.0 ! ! A74 A(8,20,21) 54.6997 -DE/DX = 0.0 ! ! A75 A(8,20,22) 99.8282 -DE/DX = 0.0 ! ! A76 A(14,20,19) 45.6792 -DE/DX = 0.0 ! ! A77 A(14,20,21) 118.5879 -DE/DX = 0.0 ! ! A78 A(14,20,22) 90.0902 -DE/DX = 0.0 ! ! A79 A(18,20,22) 107.1406 -DE/DX = 0.0 ! ! A80 A(19,20,21) 75.9482 -DE/DX = 0.0 ! ! A81 A(19,20,22) 130.9674 -DE/DX = 0.0 ! ! A82 A(21,20,22) 126.6685 -DE/DX = 0.0 ! ! A83 A(2,22,7) 130.1329 -DE/DX = 0.0 ! ! A84 A(2,22,10) 142.7063 -DE/DX = 0.0 ! ! A85 A(2,22,12) 80.9873 -DE/DX = 0.0 ! ! A86 A(2,22,17) 88.036 -DE/DX = 0.0 ! ! A87 A(2,22,20) 107.495 -DE/DX = 0.0 ! ! A88 A(2,22,23) 120.0241 -DE/DX = 0.0 ! ! A89 A(7,22,12) 52.6981 -DE/DX = 0.0 ! ! A90 A(7,22,17) 47.8205 -DE/DX = 0.0 ! ! A91 A(7,22,20) 91.6678 -DE/DX = 0.0 ! ! A92 A(10,22,12) 73.964 -DE/DX = 0.0 ! ! A93 A(10,22,16) 49.0296 -DE/DX = 0.0 ! ! A94 A(10,22,17) 54.7128 -DE/DX = 0.0 ! ! A95 A(10,22,20) 99.8285 -DE/DX = 0.0 ! ! A96 A(10,22,23) 54.7001 -DE/DX = 0.0 ! ! A97 A(12,22,17) 45.6797 -DE/DX = 0.0 ! ! A98 A(12,22,20) 90.0913 -DE/DX = 0.0 ! ! A99 A(12,22,23) 118.5883 -DE/DX = 0.0 ! ! A100 A(16,22,20) 107.1418 -DE/DX = 0.0 ! ! A101 A(17,22,20) 130.969 -DE/DX = 0.0 ! ! A102 A(17,22,23) 75.9479 -DE/DX = 0.0 ! ! A103 A(20,22,23) 126.6681 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 171.2723 -DE/DX = 0.0 ! ! D2 D(18,1,3,2) -63.9495 -DE/DX = 0.0 ! ! D3 D(20,1,3,2) -9.1696 -DE/DX = 0.0 ! ! D4 D(3,1,18,6) 89.5743 -DE/DX = 0.0 ! ! D5 D(3,1,18,14) -30.3815 -DE/DX = 0.0 ! ! D6 D(3,1,18,19) -150.575 -DE/DX = 0.0 ! ! D7 D(3,1,18,21) 124.7279 -DE/DX = 0.0 ! ! D8 D(5,1,18,6) -136.5043 -DE/DX = 0.0 ! ! D9 D(5,1,18,14) 103.5399 -DE/DX = 0.0 ! ! D10 D(5,1,18,19) -16.6536 -DE/DX = 0.0 ! ! D11 D(5,1,18,21) -101.3507 -DE/DX = 0.0 ! ! D12 D(3,1,20,6) -102.2476 -DE/DX = 0.0 ! ! D13 D(3,1,20,8) -129.6244 -DE/DX = 0.0 ! ! D14 D(3,1,20,14) -81.6816 -DE/DX = 0.0 ! ! D15 D(3,1,20,19) -127.0629 -DE/DX = 0.0 ! ! D16 D(3,1,20,21) 160.4194 -DE/DX = 0.0 ! ! D17 D(3,1,20,22) 5.5486 -DE/DX = 0.0 ! ! D18 D(5,1,20,6) 77.2564 -DE/DX = 0.0 ! ! D19 D(5,1,20,8) 49.8796 -DE/DX = 0.0 ! ! D20 D(5,1,20,14) 97.8224 -DE/DX = 0.0 ! ! D21 D(5,1,20,19) 52.4411 -DE/DX = 0.0 ! ! D22 D(5,1,20,21) -20.0766 -DE/DX = 0.0 ! ! D23 D(5,1,20,22) -174.9474 -DE/DX = 0.0 ! ! D24 D(4,2,3,1) -171.2723 -DE/DX = 0.0 ! ! D25 D(16,2,3,1) 63.9492 -DE/DX = 0.0 ! ! D26 D(22,2,3,1) 9.1696 -DE/DX = 0.0 ! ! D27 D(3,2,16,7) -89.5729 -DE/DX = 0.0 ! ! D28 D(3,2,16,12) 30.3828 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) 150.5763 -DE/DX = 0.0 ! ! D30 D(3,2,16,23) -124.7273 -DE/DX = 0.0 ! ! D31 D(4,2,16,7) 136.5052 -DE/DX = 0.0 ! ! D32 D(4,2,16,12) -103.539 -DE/DX = 0.0 ! ! D33 D(4,2,16,17) 16.6544 -DE/DX = 0.0 ! ! D34 D(4,2,16,23) 101.3509 -DE/DX = 0.0 ! ! D35 D(3,2,22,7) 102.2484 -DE/DX = 0.0 ! ! D36 D(3,2,22,10) 129.6251 -DE/DX = 0.0 ! ! D37 D(3,2,22,12) 81.6826 -DE/DX = 0.0 ! ! D38 D(3,2,22,17) 127.0644 -DE/DX = 0.0 ! ! D39 D(3,2,22,20) -5.5488 -DE/DX = 0.0 ! ! D40 D(3,2,22,23) -160.4182 -DE/DX = 0.0 ! ! D41 D(4,2,22,7) -77.2556 -DE/DX = 0.0 ! ! D42 D(4,2,22,10) -49.8788 -DE/DX = 0.0 ! ! D43 D(4,2,22,12) -97.8213 -DE/DX = 0.0 ! ! D44 D(4,2,22,17) -52.4395 -DE/DX = 0.0 ! ! D45 D(4,2,22,20) 174.9473 -DE/DX = 0.0 ! ! D46 D(4,2,22,23) 20.0779 -DE/DX = 0.0 ! ! D47 D(8,6,7,10) 0.001 -DE/DX = 0.0 ! ! D48 D(8,6,7,11) 116.311 -DE/DX = 0.0 ! ! D49 D(8,6,7,16) -124.8111 -DE/DX = 0.0 ! ! D50 D(8,6,7,22) -76.1581 -DE/DX = 0.0 ! ! D51 D(8,6,7,23) -58.2489 -DE/DX = 0.0 ! ! D52 D(9,6,7,10) -116.3089 -DE/DX = 0.0 ! ! D53 D(9,6,7,11) 0.0011 -DE/DX = 0.0 ! ! D54 D(9,6,7,16) 118.879 -DE/DX = 0.0 ! ! D55 D(9,6,7,22) 167.532 -DE/DX = 0.0 ! ! D56 D(9,6,7,23) -174.5588 -DE/DX = 0.0 ! ! D57 D(18,6,7,10) 124.8131 -DE/DX = 0.0 ! ! D58 D(18,6,7,11) -118.8769 -DE/DX = 0.0 ! ! D59 D(18,6,7,16) 0.001 -DE/DX = 0.0 ! ! D60 D(18,6,7,22) 48.6539 -DE/DX = 0.0 ! ! D61 D(18,6,7,23) 66.5632 -DE/DX = 0.0 ! ! D62 D(20,6,7,10) 76.1589 -DE/DX = 0.0 ! ! D63 D(20,6,7,11) -167.531 -DE/DX = 0.0 ! ! D64 D(20,6,7,16) -48.6532 -DE/DX = 0.0 ! ! D65 D(20,6,7,22) -0.0002 -DE/DX = 0.0 ! ! D66 D(20,6,7,23) 17.9091 -DE/DX = 0.0 ! ! D67 D(21,6,7,10) 58.2497 -DE/DX = 0.0 ! ! D68 D(21,6,7,11) 174.5597 -DE/DX = 0.0 ! ! D69 D(21,6,7,16) -66.5624 -DE/DX = 0.0 ! ! D70 D(21,6,7,22) -17.9094 -DE/DX = 0.0 ! ! D71 D(21,6,7,23) -0.0001 -DE/DX = 0.0 ! ! D72 D(7,6,18,1) -66.6883 -DE/DX = 0.0 ! ! D73 D(7,6,18,14) 33.5062 -DE/DX = 0.0 ! ! D74 D(7,6,18,19) -171.2895 -DE/DX = 0.0 ! ! D75 D(8,6,18,1) 58.4854 -DE/DX = 0.0 ! ! D76 D(8,6,18,14) 158.6799 -DE/DX = 0.0 ! ! D77 D(8,6,18,19) -46.1157 -DE/DX = 0.0 ! ! D78 D(9,6,18,1) 173.0987 -DE/DX = 0.0 ! ! D79 D(9,6,18,14) -86.7068 -DE/DX = 0.0 ! ! D80 D(9,6,18,19) 68.4976 -DE/DX = 0.0 ! ! D81 D(7,6,20,1) 114.7029 -DE/DX = 0.0 ! ! D82 D(7,6,20,14) 88.8433 -DE/DX = 0.0 ! ! D83 D(7,6,20,19) 149.1764 -DE/DX = 0.0 ! ! D84 D(7,6,20,22) 0.0004 -DE/DX = 0.0 ! ! D85 D(9,6,20,1) -31.4327 -DE/DX = 0.0 ! ! D86 D(9,6,20,14) -57.2923 -DE/DX = 0.0 ! ! D87 D(9,6,20,19) 3.0408 -DE/DX = 0.0 ! ! D88 D(9,6,20,22) -146.1352 -DE/DX = 0.0 ! ! D89 D(6,7,16,2) 66.6876 -DE/DX = 0.0 ! ! D90 D(6,7,16,12) -33.5078 -DE/DX = 0.0 ! ! D91 D(6,7,16,17) 171.2893 -DE/DX = 0.0 ! ! D92 D(10,7,16,2) -58.4861 -DE/DX = 0.0 ! ! D93 D(10,7,16,12) -158.6815 -DE/DX = 0.0 ! ! D94 D(10,7,16,17) 46.1156 -DE/DX = 0.0 ! ! D95 D(11,7,16,2) -173.0996 -DE/DX = 0.0 ! ! D96 D(11,7,16,12) 86.705 -DE/DX = 0.0 ! ! D97 D(11,7,16,17) -68.4979 -DE/DX = 0.0 ! ! D98 D(6,7,22,2) -114.7026 -DE/DX = 0.0 ! ! D99 D(6,7,22,12) -88.8434 -DE/DX = 0.0 ! ! D100 D(6,7,22,17) -149.177 -DE/DX = 0.0 ! ! D101 D(6,7,22,20) 0.0004 -DE/DX = 0.0 ! ! D102 D(11,7,22,2) 31.4305 -DE/DX = 0.0 ! ! D103 D(11,7,22,12) 57.2897 -DE/DX = 0.0 ! ! D104 D(11,7,22,17) -3.0438 -DE/DX = 0.0 ! ! D105 D(11,7,22,20) 146.1335 -DE/DX = 0.0 ! ! D106 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D107 D(13,12,14,18) -165.5163 -DE/DX = 0.0 ! ! D108 D(13,12,14,20) -119.9607 -DE/DX = 0.0 ! ! D109 D(16,12,14,15) 165.5161 -DE/DX = 0.0 ! ! D110 D(16,12,14,18) -0.0002 -DE/DX = 0.0 ! ! D111 D(16,12,14,20) 45.5555 -DE/DX = 0.0 ! ! D112 D(22,12,14,15) 119.9608 -DE/DX = 0.0 ! ! D113 D(22,12,14,18) -45.5555 -DE/DX = 0.0 ! ! D114 D(22,12,14,20) 0.0001 -DE/DX = 0.0 ! ! D115 D(13,12,16,2) 75.6854 -DE/DX = 0.0 ! ! D116 D(13,12,16,7) -159.1332 -DE/DX = 0.0 ! ! D117 D(13,12,16,17) -4.5089 -DE/DX = 0.0 ! ! D118 D(13,12,16,23) 98.0794 -DE/DX = 0.0 ! ! D119 D(14,12,16,2) -89.7838 -DE/DX = 0.0 ! ! D120 D(14,12,16,7) 35.3976 -DE/DX = 0.0 ! ! D121 D(14,12,16,17) -169.9781 -DE/DX = 0.0 ! ! D122 D(14,12,16,23) -67.3897 -DE/DX = 0.0 ! ! D123 D(13,12,22,2) 15.7015 -DE/DX = 0.0 ! ! D124 D(13,12,22,7) -144.5656 -DE/DX = 0.0 ! ! D125 D(13,12,22,10) -136.3888 -DE/DX = 0.0 ! ! D126 D(13,12,22,17) -80.4058 -DE/DX = 0.0 ! ! D127 D(13,12,22,20) 123.4072 -DE/DX = 0.0 ! ! D128 D(13,12,22,23) -103.6736 -DE/DX = 0.0 ! ! D129 D(14,12,22,2) -107.706 -DE/DX = 0.0 ! ! D130 D(14,12,22,7) 92.027 -DE/DX = 0.0 ! ! D131 D(14,12,22,10) 100.2037 -DE/DX = 0.0 ! ! D132 D(14,12,22,17) 156.1867 -DE/DX = 0.0 ! ! D133 D(14,12,22,20) -0.0002 -DE/DX = 0.0 ! ! D134 D(14,12,22,23) 132.9189 -DE/DX = 0.0 ! ! D135 D(12,14,18,1) 89.7828 -DE/DX = 0.0 ! ! D136 D(12,14,18,6) -35.3969 -DE/DX = 0.0 ! ! D137 D(12,14,18,19) 169.9773 -DE/DX = 0.0 ! ! D138 D(12,14,18,21) 67.3886 -DE/DX = 0.0 ! ! D139 D(15,14,18,1) -75.6865 -DE/DX = 0.0 ! ! D140 D(15,14,18,6) 159.1338 -DE/DX = 0.0 ! ! D141 D(15,14,18,19) 4.508 -DE/DX = 0.0 ! ! D142 D(15,14,18,21) -98.0807 -DE/DX = 0.0 ! ! D143 D(12,14,20,1) 107.7058 -DE/DX = 0.0 ! ! D144 D(12,14,20,6) -92.0275 -DE/DX = 0.0 ! ! D145 D(12,14,20,8) -100.2043 -DE/DX = 0.0 ! ! D146 D(12,14,20,19) -156.187 -DE/DX = 0.0 ! ! D147 D(12,14,20,21) -132.9187 -DE/DX = 0.0 ! ! D148 D(12,14,20,22) -0.0002 -DE/DX = 0.0 ! ! D149 D(15,14,20,1) -15.7013 -DE/DX = 0.0 ! ! D150 D(15,14,20,6) 144.5655 -DE/DX = 0.0 ! ! D151 D(15,14,20,8) 136.3887 -DE/DX = 0.0 ! ! D152 D(15,14,20,19) 80.406 -DE/DX = 0.0 ! ! D153 D(15,14,20,21) 103.6742 -DE/DX = 0.0 ! ! D154 D(15,14,20,22) -123.4073 -DE/DX = 0.0 ! ! D155 D(22,16,23,7) 115.4477 -DE/DX = 0.0 ! ! D156 D(20,18,21,6) -115.4479 -DE/DX = 0.0 ! ! D157 D(1,20,22,2) 0.0001 -DE/DX = 0.0 ! ! D158 D(1,20,22,7) -133.2581 -DE/DX = 0.0 ! ! D159 D(1,20,22,10) -154.3103 -DE/DX = 0.0 ! ! D160 D(1,20,22,12) -80.5753 -DE/DX = 0.0 ! ! D161 D(1,20,22,16) -104.3213 -DE/DX = 0.0 ! ! D162 D(1,20,22,17) -103.0682 -DE/DX = 0.0 ! ! D163 D(1,20,22,23) 152.7154 -DE/DX = 0.0 ! ! D164 D(6,20,22,2) 133.258 -DE/DX = 0.0 ! ! D165 D(6,20,22,7) -0.0002 -DE/DX = 0.0 ! ! D166 D(6,20,22,10) -21.0523 -DE/DX = 0.0 ! ! D167 D(6,20,22,12) 52.6826 -DE/DX = 0.0 ! ! D168 D(6,20,22,16) 28.9366 -DE/DX = 0.0 ! ! D169 D(6,20,22,17) 30.1897 -DE/DX = 0.0 ! ! D170 D(6,20,22,23) -74.0267 -DE/DX = 0.0 ! ! D171 D(8,20,22,2) 154.3099 -DE/DX = 0.0 ! ! D172 D(8,20,22,7) 21.0517 -DE/DX = 0.0 ! ! D173 D(8,20,22,10) -0.0004 -DE/DX = 0.0 ! ! D174 D(8,20,22,12) 73.7345 -DE/DX = 0.0 ! ! D175 D(8,20,22,16) 49.9885 -DE/DX = 0.0 ! ! D176 D(8,20,22,17) 51.2416 -DE/DX = 0.0 ! ! D177 D(8,20,22,23) -52.9748 -DE/DX = 0.0 ! ! D178 D(14,20,22,2) 80.5755 -DE/DX = 0.0 ! ! D179 D(14,20,22,7) -52.6827 -DE/DX = 0.0 ! ! D180 D(14,20,22,10) -73.7348 -DE/DX = 0.0 ! ! D181 D(14,20,22,12) 0.0001 -DE/DX = 0.0 ! ! D182 D(14,20,22,16) -23.7459 -DE/DX = 0.0 ! ! D183 D(14,20,22,17) -22.4928 -DE/DX = 0.0 ! ! D184 D(14,20,22,23) -126.7092 -DE/DX = 0.0 ! ! D185 D(18,20,22,2) 104.3212 -DE/DX = 0.0 ! ! D186 D(18,20,22,7) -28.9371 -DE/DX = 0.0 ! ! D187 D(18,20,22,10) -49.9892 -DE/DX = 0.0 ! ! D188 D(18,20,22,12) 23.7458 -DE/DX = 0.0 ! ! D189 D(18,20,22,16) -0.0002 -DE/DX = 0.0 ! ! D190 D(18,20,22,17) 1.2529 -DE/DX = 0.0 ! ! D191 D(18,20,22,23) -102.9636 -DE/DX = 0.0 ! ! D192 D(19,20,22,2) 103.0678 -DE/DX = 0.0 ! ! D193 D(19,20,22,7) -30.1905 -DE/DX = 0.0 ! ! D194 D(19,20,22,10) -51.2426 -DE/DX = 0.0 ! ! D195 D(19,20,22,12) 22.4924 -DE/DX = 0.0 ! ! D196 D(19,20,22,16) -1.2536 -DE/DX = 0.0 ! ! D197 D(19,20,22,17) -0.0005 -DE/DX = 0.0 ! ! D198 D(19,20,22,23) -104.217 -DE/DX = 0.0 ! ! D199 D(21,20,22,2) -152.7166 -DE/DX = 0.0 ! ! D200 D(21,20,22,7) 74.0252 -DE/DX = 0.0 ! ! D201 D(21,20,22,10) 52.973 -DE/DX = 0.0 ! ! D202 D(21,20,22,12) 126.708 -DE/DX = 0.0 ! ! D203 D(21,20,22,16) 102.962 -DE/DX = 0.0 ! ! D204 D(21,20,22,17) 104.2151 -DE/DX = 0.0 ! ! D205 D(21,20,22,23) -0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508464 -1.141800 -0.206705 2 6 0 1.508453 1.141800 -0.206700 3 8 0 2.069353 0.000003 0.377940 4 8 0 1.936749 2.242342 0.015847 5 8 0 1.936774 -2.242337 0.015840 6 6 0 -2.397515 -0.779117 -0.579796 7 6 0 -2.397513 0.779104 -0.579806 8 1 0 -2.324247 -1.175134 -1.598150 9 1 0 -3.357019 -1.142099 -0.188331 10 1 0 -2.324262 1.175107 -1.598167 11 1 0 -3.357008 1.142091 -0.188327 12 6 0 -0.933643 0.701533 1.460919 13 1 0 -0.427583 1.241239 2.256834 14 6 0 -0.933651 -0.701512 1.460936 15 1 0 -0.427597 -1.241205 2.256864 16 6 0 -1.310721 1.365554 0.297945 17 1 0 -1.158029 2.440255 0.232001 18 6 0 -1.310740 -1.365558 0.297980 19 1 0 -1.158049 -2.440261 0.232056 20 6 0 0.381755 -0.697029 -1.056207 21 1 0 0.005492 -1.342984 -1.837982 22 6 0 0.381746 0.697020 -1.056204 23 1 0 0.005491 1.342969 -1.837989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283600 0.000000 3 O 1.400043 1.400040 0.000000 4 O 3.418388 1.201731 2.275254 0.000000 5 O 1.201731 3.418386 2.275254 4.484679 0.000000 6 C 3.940483 4.368719 4.634350 5.316940 4.613226 7 C 4.368722 3.940473 4.634347 4.613209 5.316949 8 H 4.077610 4.689766 4.958790 5.695631 4.679763 9 H 4.865518 5.374881 5.574098 6.286502 5.410772 10 H 4.689778 4.077621 4.958802 4.679770 5.695645 11 H 5.374878 4.865496 5.574084 5.410740 6.286507 12 C 3.484642 2.989753 3.268482 3.563913 4.358201 13 H 3.936518 3.134824 3.362380 3.407975 4.769438 14 C 2.989784 3.484635 3.268491 4.358183 3.563956 15 H 3.134866 3.936515 3.362397 4.769422 3.408035 16 C 3.806481 2.872712 3.646372 3.375559 4.862374 17 H 4.487067 2.998094 4.048719 3.108624 5.617045 18 C 2.872749 3.806494 3.646393 4.862379 3.375602 19 H 2.998133 4.487082 4.048740 5.617054 3.108674 20 C 1.479509 2.317844 2.321770 3.493882 2.440358 21 H 2.227210 3.330784 3.312619 4.474483 2.824065 22 C 2.317844 1.479512 2.321771 2.440358 3.493882 23 H 3.330780 2.227211 3.312616 2.824064 4.474478 6 7 8 9 10 6 C 0.000000 7 C 1.558221 0.000000 8 H 1.095099 2.204867 0.000000 9 H 1.098020 2.182871 1.747941 0.000000 10 H 2.204867 1.095100 2.350241 2.902356 0.000000 11 H 2.182869 1.098019 2.902366 2.284190 1.747943 12 C 2.915435 2.512666 3.848839 3.462911 3.393538 13 H 4.001117 3.484354 4.929208 4.498970 4.296836 14 C 2.512669 2.915432 3.393535 2.964272 3.848845 15 H 3.484357 4.001114 4.296834 3.817108 4.929216 16 C 2.559524 1.515087 3.328289 3.272938 2.158420 17 H 3.543966 2.225932 4.216700 4.224393 2.512014 18 C 1.515085 2.559523 2.158418 2.115110 3.328300 19 H 2.225933 3.543967 2.512015 2.587937 4.216711 20 C 2.821001 3.182806 2.800845 3.863901 3.334838 21 H 2.770455 3.443936 2.348058 3.750758 3.438902 22 C 3.182803 2.820988 3.334826 4.256046 2.800852 23 H 3.443942 2.770451 3.438902 4.494820 2.348072 11 12 13 14 15 11 H 0.000000 12 C 2.964254 0.000000 13 H 3.817090 1.086674 0.000000 14 C 3.462889 1.403045 2.159593 0.000000 15 H 4.498945 2.159593 2.482444 1.086674 0.000000 16 C 2.115109 1.391266 2.152355 2.401560 3.378234 17 H 2.587936 2.140968 2.463968 3.381024 4.264592 18 C 3.272921 2.401561 3.378234 1.391266 2.152355 19 H 4.224380 3.381025 4.264592 2.140969 2.463969 20 C 4.256046 3.165781 3.922773 2.840127 3.453638 21 H 4.494815 3.993091 4.861407 3.489461 4.118943 22 C 3.863881 2.840102 3.453608 3.165779 3.922776 23 H 3.750751 3.489442 4.118917 3.993094 4.861414 16 17 18 19 20 16 C 0.000000 17 H 1.087495 0.000000 18 C 2.731112 3.809447 0.000000 19 H 3.809446 4.880516 1.087496 0.000000 20 C 2.992065 3.724643 2.268324 2.658849 0.000000 21 H 3.691988 4.466711 2.509046 2.615894 1.081667 22 C 2.268282 2.658806 2.992081 3.724663 1.394049 23 H 2.509011 2.615851 3.692011 4.466737 2.216833 21 22 23 21 H 0.000000 22 C 2.216836 0.000000 23 H 2.685953 1.081668 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 1.508464 -1.141800 -0.206705 2 6 0 1.508453 1.141800 -0.206700 3 8 0 2.069353 0.000003 0.377940 4 8 0 1.936749 2.242342 0.015847 5 8 0 1.936774 -2.242337 0.015840 6 6 0 -2.397515 -0.779117 -0.579796 7 6 0 -2.397513 0.779104 -0.579806 8 1 0 -2.324247 -1.175134 -1.598150 9 1 0 -3.357019 -1.142100 -0.188331 10 1 0 -2.324262 1.175107 -1.598167 11 1 0 -3.357008 1.142090 -0.188327 12 6 0 -0.933643 0.701533 1.460919 13 1 0 -0.427583 1.241239 2.256834 14 6 0 -0.933651 -0.701512 1.460936 15 1 0 -0.427597 -1.241205 2.256864 16 6 0 -1.310721 1.365554 0.297945 17 1 0 -1.158029 2.440255 0.232001 18 6 0 -1.310740 -1.365558 0.297980 19 1 0 -1.158049 -2.440261 0.232056 20 6 0 0.381755 -0.697029 -1.056207 21 1 0 0.005492 -1.342984 -1.837982 22 6 0 0.381746 0.697020 -1.056204 23 1 0 0.005491 1.342969 -1.837989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240728 0.8477969 0.6467487 1|1|UNPC-CHWS-269|FTS|RB3LYP|6-31G(d)|C10H10O3|NF710|14-Mar-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d)||Endo TS HF B3YLP 631G op freq||0, 1|C,1.508464,-1.1418,-0.206705|C,1.508453,1.1418,-0.2067|O,2.069353,0. 000003,0.37794|O,1.936749,2.242342,0.015847|O,1.936774,-2.242337,0.015 84|C,-2.397515,-0.779117,-0.579796|C,-2.397513,0.779104,-0.579806|H,-2 .324247,-1.175134,-1.59815|H,-3.357019,-1.142099,-0.188331|H,-2.324262 ,1.175107,-1.598167|H,-3.357008,1.142091,-0.188327|C,-0.933643,0.70153 3,1.460919|H,-0.427583,1.241239,2.256834|C,-0.933651,-0.701512,1.46093 6|H,-0.427597,-1.241205,2.256864|C,-1.310721,1.365554,0.297945|H,-1.15 8029,2.440255,0.232001|C,-1.31074,-1.365558,0.29798|H,-1.158049,-2.440 261,0.232056|C,0.381755,-0.697029,-1.056207|H,0.005492,-1.342984,-1.83 7982|C,0.381746,0.69702,-1.056204|H,0.005491,1.342969,-1.837989||Versi on=EM64W-G09RevC.01|State=1-A|HF=-612.6833967|RMSD=2.486e-009|RMSF=1.0 62e-005|Dipole=-2.3268576,0.0000002,-0.6104656|Polar=0.,0.,0.,0.,0.,0. |Quadrupole=-2.7509333,-3.4286546,6.1795879,0.0000967,-0.5181417,-0.00 00448|PG=C01 [X(C10H10O3)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 8 minutes 21.0 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:32:33 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EndoHF631GNFDA_new.chk ----------------------------- Endo TS HF B3YLP 631G op freq ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.508464,-1.1418,-0.206705 C,0,1.508453,1.1418,-0.2067 O,0,2.069353,0.000003,0.37794 O,0,1.936749,2.242342,0.015847 O,0,1.936774,-2.242337,0.01584 C,0,-2.397515,-0.779117,-0.579796 C,0,-2.397513,0.779104,-0.579806 H,0,-2.324247,-1.175134,-1.59815 H,0,-3.357019,-1.142099,-0.188331 H,0,-2.324262,1.175107,-1.598167 H,0,-3.357008,1.142091,-0.188327 C,0,-0.933643,0.701533,1.460919 H,0,-0.427583,1.241239,2.256834 C,0,-0.933651,-0.701512,1.460936 H,0,-0.427597,-1.241205,2.256864 C,0,-1.310721,1.365554,0.297945 H,0,-1.158029,2.440255,0.232001 C,0,-1.31074,-1.365558,0.29798 H,0,-1.158049,-2.440261,0.232056 C,0,0.381755,-0.697029,-1.056207 H,0,0.005492,-1.342984,-1.837982 C,0,0.381746,0.69702,-1.056204 H,0,0.005491,1.342969,-1.837989 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2017 calculate D2E/DX2 analytically ! ! R3 R(1,18) 2.8727 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4795 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2017 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.8727 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.4795 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.098 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(6,20) 2.821 calculate D2E/DX2 analytically ! ! R14 R(6,21) 2.7705 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.098 calculate D2E/DX2 analytically ! ! R17 R(7,16) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(7,22) 2.821 calculate D2E/DX2 analytically ! ! R19 R(7,23) 2.7705 calculate D2E/DX2 analytically ! ! R20 R(8,20) 2.8008 calculate D2E/DX2 analytically ! ! R21 R(10,22) 2.8009 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.403 calculate D2E/DX2 analytically ! ! R24 R(12,16) 1.3913 calculate D2E/DX2 analytically ! ! R25 R(12,22) 2.8401 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.0867 calculate D2E/DX2 analytically ! ! R27 R(14,18) 1.3913 calculate D2E/DX2 analytically ! ! R28 R(14,20) 2.8401 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.0875 calculate D2E/DX2 analytically ! ! R30 R(16,22) 2.2683 calculate D2E/DX2 analytically ! ! R31 R(16,23) 2.509 calculate D2E/DX2 analytically ! ! R32 R(17,22) 2.6588 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.0875 calculate D2E/DX2 analytically ! ! R34 R(18,20) 2.2683 calculate D2E/DX2 analytically ! ! R35 R(18,21) 2.509 calculate D2E/DX2 analytically ! ! R36 R(19,20) 2.6588 calculate D2E/DX2 analytically ! ! R37 R(20,21) 1.0817 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.394 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.7865 calculate D2E/DX2 analytically ! ! A2 A(3,1,18) 112.5392 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 107.4391 calculate D2E/DX2 analytically ! ! A4 A(5,1,18) 104.2352 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 130.7726 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 121.7866 calculate D2E/DX2 analytically ! ! A7 A(3,2,16) 112.5401 calculate D2E/DX2 analytically ! ! A8 A(3,2,22) 107.4391 calculate D2E/DX2 analytically ! ! A9 A(4,2,16) 104.2347 calculate D2E/DX2 analytically ! ! A10 A(4,2,22) 130.7724 calculate D2E/DX2 analytically ! ! A11 A(1,3,2) 109.283 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 111.1998 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 109.3041 calculate D2E/DX2 analytically ! ! A14 A(7,6,18) 112.7724 calculate D2E/DX2 analytically ! ! A15 A(7,6,20) 88.3324 calculate D2E/DX2 analytically ! ! A16 A(7,6,21) 101.7431 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 105.6912 calculate D2E/DX2 analytically ! ! A18 A(8,6,18) 110.5357 calculate D2E/DX2 analytically ! ! A19 A(8,6,21) 56.3615 calculate D2E/DX2 analytically ! ! A20 A(9,6,18) 106.9961 calculate D2E/DX2 analytically ! ! A21 A(9,6,20) 158.5521 calculate D2E/DX2 analytically ! ! A22 A(9,6,21) 148.4932 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 111.1997 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 109.304 calculate D2E/DX2 analytically ! ! A25 A(6,7,16) 112.7724 calculate D2E/DX2 analytically ! ! A26 A(6,7,22) 88.3327 calculate D2E/DX2 analytically ! ! A27 A(6,7,23) 101.7436 calculate D2E/DX2 analytically ! ! A28 A(10,7,11) 105.6914 calculate D2E/DX2 analytically ! ! A29 A(10,7,16) 110.5357 calculate D2E/DX2 analytically ! ! A30 A(10,7,23) 56.3625 calculate D2E/DX2 analytically ! ! A31 A(11,7,16) 106.996 calculate D2E/DX2 analytically ! ! A32 A(11,7,22) 158.5512 calculate D2E/DX2 analytically ! ! A33 A(11,7,23) 148.4931 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 119.7788 calculate D2E/DX2 analytically ! ! A35 A(13,12,16) 120.0941 calculate D2E/DX2 analytically ! ! A36 A(13,12,22) 115.7371 calculate D2E/DX2 analytically ! ! A37 A(14,12,16) 118.5084 calculate D2E/DX2 analytically ! ! A38 A(14,12,22) 89.9097 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 119.7788 calculate D2E/DX2 analytically ! ! A40 A(12,14,18) 118.5084 calculate D2E/DX2 analytically ! ! A41 A(12,14,20) 89.9088 calculate D2E/DX2 analytically ! ! A42 A(15,14,18) 120.0941 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 115.7375 calculate D2E/DX2 analytically ! ! A44 A(2,16,7) 124.8915 calculate D2E/DX2 analytically ! ! A45 A(2,16,12) 81.007 calculate D2E/DX2 analytically ! ! A46 A(2,16,17) 85.9016 calculate D2E/DX2 analytically ! ! A47 A(2,16,23) 48.3126 calculate D2E/DX2 analytically ! ! A48 A(7,16,12) 119.6006 calculate D2E/DX2 analytically ! ! A49 A(7,16,17) 116.6222 calculate D2E/DX2 analytically ! ! A50 A(12,16,17) 118.9664 calculate D2E/DX2 analytically ! ! A51 A(12,16,23) 124.4118 calculate D2E/DX2 analytically ! ! A52 A(17,16,23) 83.3166 calculate D2E/DX2 analytically ! ! A53 A(1,18,6) 124.89 calculate D2E/DX2 analytically ! ! A54 A(1,18,14) 81.007 calculate D2E/DX2 analytically ! ! A55 A(1,18,19) 85.9019 calculate D2E/DX2 analytically ! ! A56 A(1,18,21) 48.3119 calculate D2E/DX2 analytically ! ! A57 A(6,18,14) 119.6009 calculate D2E/DX2 analytically ! ! A58 A(6,18,19) 116.6223 calculate D2E/DX2 analytically ! ! A59 A(14,18,19) 118.9665 calculate D2E/DX2 analytically ! ! A60 A(14,18,21) 124.4108 calculate D2E/DX2 analytically ! ! A61 A(19,18,21) 83.3173 calculate D2E/DX2 analytically ! ! A62 A(1,20,6) 130.1328 calculate D2E/DX2 analytically ! ! A63 A(1,20,8) 142.7061 calculate D2E/DX2 analytically ! ! A64 A(1,20,14) 80.9876 calculate D2E/DX2 analytically ! ! A65 A(1,20,19) 88.0361 calculate D2E/DX2 analytically ! ! A66 A(1,20,21) 120.0243 calculate D2E/DX2 analytically ! ! A67 A(1,20,22) 107.4951 calculate D2E/DX2 analytically ! ! A68 A(6,20,14) 52.6977 calculate D2E/DX2 analytically ! ! A69 A(6,20,19) 47.8201 calculate D2E/DX2 analytically ! ! A70 A(6,20,22) 91.6671 calculate D2E/DX2 analytically ! ! A71 A(8,20,14) 73.9636 calculate D2E/DX2 analytically ! ! A72 A(8,20,18) 49.0294 calculate D2E/DX2 analytically ! ! A73 A(8,20,19) 54.7125 calculate D2E/DX2 analytically ! ! A74 A(8,20,21) 54.6997 calculate D2E/DX2 analytically ! ! A75 A(8,20,22) 99.8282 calculate D2E/DX2 analytically ! ! A76 A(14,20,19) 45.6792 calculate D2E/DX2 analytically ! ! A77 A(14,20,21) 118.5879 calculate D2E/DX2 analytically ! ! A78 A(14,20,22) 90.0902 calculate D2E/DX2 analytically ! ! A79 A(18,20,22) 107.1406 calculate D2E/DX2 analytically ! ! A80 A(19,20,21) 75.9482 calculate D2E/DX2 analytically ! ! A81 A(19,20,22) 130.9674 calculate D2E/DX2 analytically ! ! A82 A(21,20,22) 126.6685 calculate D2E/DX2 analytically ! ! A83 A(2,22,7) 130.1329 calculate D2E/DX2 analytically ! ! A84 A(2,22,10) 142.7063 calculate D2E/DX2 analytically ! ! A85 A(2,22,12) 80.9873 calculate D2E/DX2 analytically ! ! A86 A(2,22,17) 88.036 calculate D2E/DX2 analytically ! ! A87 A(2,22,20) 107.495 calculate D2E/DX2 analytically ! ! A88 A(2,22,23) 120.0241 calculate D2E/DX2 analytically ! ! A89 A(7,22,12) 52.6981 calculate D2E/DX2 analytically ! ! A90 A(7,22,17) 47.8205 calculate D2E/DX2 analytically ! ! A91 A(7,22,20) 91.6678 calculate D2E/DX2 analytically ! ! A92 A(10,22,12) 73.964 calculate D2E/DX2 analytically ! ! A93 A(10,22,16) 49.0296 calculate D2E/DX2 analytically ! ! A94 A(10,22,17) 54.7128 calculate D2E/DX2 analytically ! ! A95 A(10,22,20) 99.8285 calculate D2E/DX2 analytically ! ! A96 A(10,22,23) 54.7001 calculate D2E/DX2 analytically ! ! A97 A(12,22,17) 45.6797 calculate D2E/DX2 analytically ! ! A98 A(12,22,20) 90.0913 calculate D2E/DX2 analytically ! ! A99 A(12,22,23) 118.5883 calculate D2E/DX2 analytically ! ! A100 A(16,22,20) 107.1418 calculate D2E/DX2 analytically ! ! A101 A(17,22,20) 130.969 calculate D2E/DX2 analytically ! ! A102 A(17,22,23) 75.9479 calculate D2E/DX2 analytically ! ! A103 A(20,22,23) 126.6681 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 171.2723 calculate D2E/DX2 analytically ! ! D2 D(18,1,3,2) -63.9495 calculate D2E/DX2 analytically ! ! D3 D(20,1,3,2) -9.1696 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,6) 89.5743 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,14) -30.3815 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,19) -150.575 calculate D2E/DX2 analytically ! ! D7 D(3,1,18,21) 124.7279 calculate D2E/DX2 analytically ! ! D8 D(5,1,18,6) -136.5043 calculate D2E/DX2 analytically ! ! D9 D(5,1,18,14) 103.5399 calculate D2E/DX2 analytically ! ! D10 D(5,1,18,19) -16.6536 calculate D2E/DX2 analytically ! ! D11 D(5,1,18,21) -101.3507 calculate D2E/DX2 analytically ! ! D12 D(3,1,20,6) -102.2476 calculate D2E/DX2 analytically ! ! D13 D(3,1,20,8) -129.6244 calculate D2E/DX2 analytically ! ! D14 D(3,1,20,14) -81.6816 calculate D2E/DX2 analytically ! ! D15 D(3,1,20,19) -127.0629 calculate D2E/DX2 analytically ! ! D16 D(3,1,20,21) 160.4194 calculate D2E/DX2 analytically ! ! D17 D(3,1,20,22) 5.5486 calculate D2E/DX2 analytically ! ! D18 D(5,1,20,6) 77.2564 calculate D2E/DX2 analytically ! ! D19 D(5,1,20,8) 49.8796 calculate D2E/DX2 analytically ! ! D20 D(5,1,20,14) 97.8224 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,19) 52.4411 calculate D2E/DX2 analytically ! ! D22 D(5,1,20,21) -20.0766 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,22) -174.9474 calculate D2E/DX2 analytically ! ! D24 D(4,2,3,1) -171.2723 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,1) 63.9492 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,1) 9.1696 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,7) -89.5729 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,12) 30.3828 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,17) 150.5763 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,23) -124.7273 calculate D2E/DX2 analytically ! ! D31 D(4,2,16,7) 136.5052 calculate D2E/DX2 analytically ! ! D32 D(4,2,16,12) -103.539 calculate D2E/DX2 analytically ! ! D33 D(4,2,16,17) 16.6544 calculate D2E/DX2 analytically ! ! D34 D(4,2,16,23) 101.3509 calculate D2E/DX2 analytically ! ! D35 D(3,2,22,7) 102.2484 calculate D2E/DX2 analytically ! ! D36 D(3,2,22,10) 129.6251 calculate D2E/DX2 analytically ! ! D37 D(3,2,22,12) 81.6826 calculate D2E/DX2 analytically ! ! D38 D(3,2,22,17) 127.0644 calculate D2E/DX2 analytically ! ! D39 D(3,2,22,20) -5.5488 calculate D2E/DX2 analytically ! ! D40 D(3,2,22,23) -160.4182 calculate D2E/DX2 analytically ! ! D41 D(4,2,22,7) -77.2556 calculate D2E/DX2 analytically ! ! D42 D(4,2,22,10) -49.8788 calculate D2E/DX2 analytically ! ! D43 D(4,2,22,12) -97.8213 calculate D2E/DX2 analytically ! ! D44 D(4,2,22,17) -52.4395 calculate D2E/DX2 analytically ! ! D45 D(4,2,22,20) 174.9473 calculate D2E/DX2 analytically ! ! D46 D(4,2,22,23) 20.0779 calculate D2E/DX2 analytically ! ! D47 D(8,6,7,10) 0.001 calculate D2E/DX2 analytically ! ! D48 D(8,6,7,11) 116.311 calculate D2E/DX2 analytically ! ! D49 D(8,6,7,16) -124.8111 calculate D2E/DX2 analytically ! ! D50 D(8,6,7,22) -76.1581 calculate D2E/DX2 analytically ! ! D51 D(8,6,7,23) -58.2489 calculate D2E/DX2 analytically ! ! D52 D(9,6,7,10) -116.3089 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,11) 0.0011 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,16) 118.879 calculate D2E/DX2 analytically ! ! D55 D(9,6,7,22) 167.532 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,23) -174.5588 calculate D2E/DX2 analytically ! ! D57 D(18,6,7,10) 124.8131 calculate D2E/DX2 analytically ! ! D58 D(18,6,7,11) -118.8769 calculate D2E/DX2 analytically ! ! D59 D(18,6,7,16) 0.001 calculate D2E/DX2 analytically ! ! D60 D(18,6,7,22) 48.6539 calculate D2E/DX2 analytically ! ! D61 D(18,6,7,23) 66.5632 calculate D2E/DX2 analytically ! ! D62 D(20,6,7,10) 76.1589 calculate D2E/DX2 analytically ! ! D63 D(20,6,7,11) -167.531 calculate D2E/DX2 analytically ! ! D64 D(20,6,7,16) -48.6532 calculate D2E/DX2 analytically ! ! D65 D(20,6,7,22) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(20,6,7,23) 17.9091 calculate D2E/DX2 analytically ! ! D67 D(21,6,7,10) 58.2497 calculate D2E/DX2 analytically ! ! D68 D(21,6,7,11) 174.5597 calculate D2E/DX2 analytically ! ! D69 D(21,6,7,16) -66.5624 calculate D2E/DX2 analytically ! ! D70 D(21,6,7,22) -17.9094 calculate D2E/DX2 analytically ! ! D71 D(21,6,7,23) -0.0001 calculate D2E/DX2 analytically ! ! D72 D(7,6,18,1) -66.6883 calculate D2E/DX2 analytically ! ! D73 D(7,6,18,14) 33.5062 calculate D2E/DX2 analytically ! ! D74 D(7,6,18,19) -171.2895 calculate D2E/DX2 analytically ! ! D75 D(8,6,18,1) 58.4854 calculate D2E/DX2 analytically ! ! D76 D(8,6,18,14) 158.6799 calculate D2E/DX2 analytically ! ! D77 D(8,6,18,19) -46.1157 calculate D2E/DX2 analytically ! ! D78 D(9,6,18,1) 173.0987 calculate D2E/DX2 analytically ! ! D79 D(9,6,18,14) -86.7068 calculate D2E/DX2 analytically ! ! D80 D(9,6,18,19) 68.4976 calculate D2E/DX2 analytically ! ! D81 D(7,6,20,1) 114.7029 calculate D2E/DX2 analytically ! ! D82 D(7,6,20,14) 88.8433 calculate D2E/DX2 analytically ! ! D83 D(7,6,20,19) 149.1764 calculate D2E/DX2 analytically ! ! D84 D(7,6,20,22) 0.0004 calculate D2E/DX2 analytically ! ! D85 D(9,6,20,1) -31.4327 calculate D2E/DX2 analytically ! ! D86 D(9,6,20,14) -57.2923 calculate D2E/DX2 analytically ! ! D87 D(9,6,20,19) 3.0408 calculate D2E/DX2 analytically ! ! D88 D(9,6,20,22) -146.1352 calculate D2E/DX2 analytically ! ! D89 D(6,7,16,2) 66.6876 calculate D2E/DX2 analytically ! ! D90 D(6,7,16,12) -33.5078 calculate D2E/DX2 analytically ! ! D91 D(6,7,16,17) 171.2893 calculate D2E/DX2 analytically ! ! D92 D(10,7,16,2) -58.4861 calculate D2E/DX2 analytically ! ! D93 D(10,7,16,12) -158.6815 calculate D2E/DX2 analytically ! ! D94 D(10,7,16,17) 46.1156 calculate D2E/DX2 analytically ! ! D95 D(11,7,16,2) -173.0996 calculate D2E/DX2 analytically ! ! D96 D(11,7,16,12) 86.705 calculate D2E/DX2 analytically ! ! D97 D(11,7,16,17) -68.4979 calculate D2E/DX2 analytically ! ! D98 D(6,7,22,2) -114.7026 calculate D2E/DX2 analytically ! ! D99 D(6,7,22,12) -88.8434 calculate D2E/DX2 analytically ! ! D100 D(6,7,22,17) -149.177 calculate D2E/DX2 analytically ! ! D101 D(6,7,22,20) 0.0004 calculate D2E/DX2 analytically ! ! D102 D(11,7,22,2) 31.4305 calculate D2E/DX2 analytically ! ! D103 D(11,7,22,12) 57.2897 calculate D2E/DX2 analytically ! ! D104 D(11,7,22,17) -3.0438 calculate D2E/DX2 analytically ! ! D105 D(11,7,22,20) 146.1335 calculate D2E/DX2 analytically ! ! D106 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,18) -165.5163 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,20) -119.9607 calculate D2E/DX2 analytically ! ! D109 D(16,12,14,15) 165.5161 calculate D2E/DX2 analytically ! ! D110 D(16,12,14,18) -0.0002 calculate D2E/DX2 analytically ! ! D111 D(16,12,14,20) 45.5555 calculate D2E/DX2 analytically ! ! D112 D(22,12,14,15) 119.9608 calculate D2E/DX2 analytically ! ! D113 D(22,12,14,18) -45.5555 calculate D2E/DX2 analytically ! ! D114 D(22,12,14,20) 0.0001 calculate D2E/DX2 analytically ! ! D115 D(13,12,16,2) 75.6854 calculate D2E/DX2 analytically ! ! D116 D(13,12,16,7) -159.1332 calculate D2E/DX2 analytically ! ! D117 D(13,12,16,17) -4.5089 calculate D2E/DX2 analytically ! ! D118 D(13,12,16,23) 98.0794 calculate D2E/DX2 analytically ! ! D119 D(14,12,16,2) -89.7838 calculate D2E/DX2 analytically ! ! D120 D(14,12,16,7) 35.3976 calculate D2E/DX2 analytically ! ! D121 D(14,12,16,17) -169.9781 calculate D2E/DX2 analytically ! ! D122 D(14,12,16,23) -67.3897 calculate D2E/DX2 analytically ! ! D123 D(13,12,22,2) 15.7015 calculate D2E/DX2 analytically ! ! D124 D(13,12,22,7) -144.5656 calculate D2E/DX2 analytically ! ! D125 D(13,12,22,10) -136.3888 calculate D2E/DX2 analytically ! ! D126 D(13,12,22,17) -80.4058 calculate D2E/DX2 analytically ! ! D127 D(13,12,22,20) 123.4072 calculate D2E/DX2 analytically ! ! D128 D(13,12,22,23) -103.6736 calculate D2E/DX2 analytically ! ! D129 D(14,12,22,2) -107.706 calculate D2E/DX2 analytically ! ! D130 D(14,12,22,7) 92.027 calculate D2E/DX2 analytically ! ! D131 D(14,12,22,10) 100.2037 calculate D2E/DX2 analytically ! ! D132 D(14,12,22,17) 156.1867 calculate D2E/DX2 analytically ! ! D133 D(14,12,22,20) -0.0002 calculate D2E/DX2 analytically ! ! D134 D(14,12,22,23) 132.9189 calculate D2E/DX2 analytically ! ! D135 D(12,14,18,1) 89.7828 calculate D2E/DX2 analytically ! ! D136 D(12,14,18,6) -35.3969 calculate D2E/DX2 analytically ! ! D137 D(12,14,18,19) 169.9773 calculate D2E/DX2 analytically ! ! D138 D(12,14,18,21) 67.3886 calculate D2E/DX2 analytically ! ! D139 D(15,14,18,1) -75.6865 calculate D2E/DX2 analytically ! ! D140 D(15,14,18,6) 159.1338 calculate D2E/DX2 analytically ! ! D141 D(15,14,18,19) 4.508 calculate D2E/DX2 analytically ! ! D142 D(15,14,18,21) -98.0807 calculate D2E/DX2 analytically ! ! D143 D(12,14,20,1) 107.7058 calculate D2E/DX2 analytically ! ! D144 D(12,14,20,6) -92.0275 calculate D2E/DX2 analytically ! ! D145 D(12,14,20,8) -100.2043 calculate D2E/DX2 analytically ! ! D146 D(12,14,20,19) -156.187 calculate D2E/DX2 analytically ! ! D147 D(12,14,20,21) -132.9187 calculate D2E/DX2 analytically ! ! D148 D(12,14,20,22) -0.0002 calculate D2E/DX2 analytically ! ! D149 D(15,14,20,1) -15.7013 calculate D2E/DX2 analytically ! ! D150 D(15,14,20,6) 144.5655 calculate D2E/DX2 analytically ! ! D151 D(15,14,20,8) 136.3887 calculate D2E/DX2 analytically ! ! D152 D(15,14,20,19) 80.406 calculate D2E/DX2 analytically ! ! D153 D(15,14,20,21) 103.6742 calculate D2E/DX2 analytically ! ! D154 D(15,14,20,22) -123.4073 calculate D2E/DX2 analytically ! ! D155 D(22,16,23,7) 115.4477 calculate D2E/DX2 analytically ! ! D156 D(20,18,21,6) -115.4479 calculate D2E/DX2 analytically ! ! D157 D(1,20,22,2) 0.0001 calculate D2E/DX2 analytically ! ! D158 D(1,20,22,7) -133.2581 calculate D2E/DX2 analytically ! ! D159 D(1,20,22,10) -154.3103 calculate D2E/DX2 analytically ! ! D160 D(1,20,22,12) -80.5753 calculate D2E/DX2 analytically ! ! D161 D(1,20,22,16) -104.3213 calculate D2E/DX2 analytically ! ! D162 D(1,20,22,17) -103.0682 calculate D2E/DX2 analytically ! ! D163 D(1,20,22,23) 152.7154 calculate D2E/DX2 analytically ! ! D164 D(6,20,22,2) 133.258 calculate D2E/DX2 analytically ! ! D165 D(6,20,22,7) -0.0002 calculate D2E/DX2 analytically ! ! D166 D(6,20,22,10) -21.0523 calculate D2E/DX2 analytically ! ! D167 D(6,20,22,12) 52.6826 calculate D2E/DX2 analytically ! ! D168 D(6,20,22,16) 28.9366 calculate D2E/DX2 analytically ! ! D169 D(6,20,22,17) 30.1897 calculate D2E/DX2 analytically ! ! D170 D(6,20,22,23) -74.0267 calculate D2E/DX2 analytically ! ! D171 D(8,20,22,2) 154.3099 calculate D2E/DX2 analytically ! ! D172 D(8,20,22,7) 21.0517 calculate D2E/DX2 analytically ! ! D173 D(8,20,22,10) -0.0004 calculate D2E/DX2 analytically ! ! D174 D(8,20,22,12) 73.7345 calculate D2E/DX2 analytically ! ! D175 D(8,20,22,16) 49.9885 calculate D2E/DX2 analytically ! ! D176 D(8,20,22,17) 51.2416 calculate D2E/DX2 analytically ! ! D177 D(8,20,22,23) -52.9748 calculate D2E/DX2 analytically ! ! D178 D(14,20,22,2) 80.5755 calculate D2E/DX2 analytically ! ! D179 D(14,20,22,7) -52.6827 calculate D2E/DX2 analytically ! ! D180 D(14,20,22,10) -73.7348 calculate D2E/DX2 analytically ! ! D181 D(14,20,22,12) 0.0001 calculate D2E/DX2 analytically ! ! D182 D(14,20,22,16) -23.7459 calculate D2E/DX2 analytically ! ! D183 D(14,20,22,17) -22.4928 calculate D2E/DX2 analytically ! ! D184 D(14,20,22,23) -126.7092 calculate D2E/DX2 analytically ! ! D185 D(18,20,22,2) 104.3212 calculate D2E/DX2 analytically ! ! D186 D(18,20,22,7) -28.9371 calculate D2E/DX2 analytically ! ! D187 D(18,20,22,10) -49.9892 calculate D2E/DX2 analytically ! ! D188 D(18,20,22,12) 23.7458 calculate D2E/DX2 analytically ! ! D189 D(18,20,22,16) -0.0002 calculate D2E/DX2 analytically ! ! D190 D(18,20,22,17) 1.2529 calculate D2E/DX2 analytically ! ! D191 D(18,20,22,23) -102.9636 calculate D2E/DX2 analytically ! ! D192 D(19,20,22,2) 103.0678 calculate D2E/DX2 analytically ! ! D193 D(19,20,22,7) -30.1905 calculate D2E/DX2 analytically ! ! D194 D(19,20,22,10) -51.2426 calculate D2E/DX2 analytically ! ! D195 D(19,20,22,12) 22.4924 calculate D2E/DX2 analytically ! ! D196 D(19,20,22,16) -1.2536 calculate D2E/DX2 analytically ! ! D197 D(19,20,22,17) -0.0005 calculate D2E/DX2 analytically ! ! D198 D(19,20,22,23) -104.217 calculate D2E/DX2 analytically ! ! D199 D(21,20,22,2) -152.7166 calculate D2E/DX2 analytically ! ! D200 D(21,20,22,7) 74.0252 calculate D2E/DX2 analytically ! ! D201 D(21,20,22,10) 52.973 calculate D2E/DX2 analytically ! ! D202 D(21,20,22,12) 126.708 calculate D2E/DX2 analytically ! ! D203 D(21,20,22,16) 102.962 calculate D2E/DX2 analytically ! ! D204 D(21,20,22,17) 104.2151 calculate D2E/DX2 analytically ! ! D205 D(21,20,22,23) -0.0013 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 1.508464 -1.141800 -0.206705 2 6 0 1.508453 1.141800 -0.206700 3 8 0 2.069353 0.000003 0.377940 4 8 0 1.936749 2.242342 0.015847 5 8 0 1.936774 -2.242337 0.015840 6 6 0 -2.397515 -0.779117 -0.579796 7 6 0 -2.397513 0.779104 -0.579806 8 1 0 -2.324247 -1.175134 -1.598150 9 1 0 -3.357019 -1.142099 -0.188331 10 1 0 -2.324262 1.175107 -1.598167 11 1 0 -3.357008 1.142091 -0.188327 12 6 0 -0.933643 0.701533 1.460919 13 1 0 -0.427583 1.241239 2.256834 14 6 0 -0.933651 -0.701512 1.460936 15 1 0 -0.427597 -1.241205 2.256864 16 6 0 -1.310721 1.365554 0.297945 17 1 0 -1.158029 2.440255 0.232001 18 6 0 -1.310740 -1.365558 0.297980 19 1 0 -1.158049 -2.440261 0.232056 20 6 0 0.381755 -0.697029 -1.056207 21 1 0 0.005492 -1.342984 -1.837982 22 6 0 0.381746 0.697020 -1.056204 23 1 0 0.005491 1.342969 -1.837989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.283600 0.000000 3 O 1.400043 1.400040 0.000000 4 O 3.418388 1.201731 2.275254 0.000000 5 O 1.201731 3.418386 2.275254 4.484679 0.000000 6 C 3.940483 4.368719 4.634350 5.316940 4.613226 7 C 4.368722 3.940473 4.634347 4.613209 5.316949 8 H 4.077610 4.689766 4.958790 5.695631 4.679763 9 H 4.865518 5.374881 5.574098 6.286502 5.410772 10 H 4.689778 4.077621 4.958802 4.679770 5.695645 11 H 5.374878 4.865496 5.574084 5.410740 6.286507 12 C 3.484642 2.989753 3.268482 3.563913 4.358201 13 H 3.936518 3.134824 3.362380 3.407975 4.769438 14 C 2.989784 3.484635 3.268491 4.358183 3.563956 15 H 3.134866 3.936515 3.362397 4.769422 3.408035 16 C 3.806481 2.872712 3.646372 3.375559 4.862374 17 H 4.487067 2.998094 4.048719 3.108624 5.617045 18 C 2.872749 3.806494 3.646393 4.862379 3.375602 19 H 2.998133 4.487082 4.048740 5.617054 3.108674 20 C 1.479509 2.317844 2.321770 3.493882 2.440358 21 H 2.227210 3.330784 3.312619 4.474483 2.824065 22 C 2.317844 1.479512 2.321771 2.440358 3.493882 23 H 3.330780 2.227211 3.312616 2.824064 4.474478 6 7 8 9 10 6 C 0.000000 7 C 1.558221 0.000000 8 H 1.095099 2.204867 0.000000 9 H 1.098020 2.182871 1.747941 0.000000 10 H 2.204867 1.095100 2.350241 2.902356 0.000000 11 H 2.182869 1.098019 2.902366 2.284190 1.747943 12 C 2.915435 2.512666 3.848839 3.462911 3.393538 13 H 4.001117 3.484354 4.929208 4.498970 4.296836 14 C 2.512669 2.915432 3.393535 2.964272 3.848845 15 H 3.484357 4.001114 4.296834 3.817108 4.929216 16 C 2.559524 1.515087 3.328289 3.272938 2.158420 17 H 3.543966 2.225932 4.216700 4.224393 2.512014 18 C 1.515085 2.559523 2.158418 2.115110 3.328300 19 H 2.225933 3.543967 2.512015 2.587937 4.216711 20 C 2.821001 3.182806 2.800845 3.863901 3.334838 21 H 2.770455 3.443936 2.348058 3.750758 3.438902 22 C 3.182803 2.820988 3.334826 4.256046 2.800852 23 H 3.443942 2.770451 3.438902 4.494820 2.348072 11 12 13 14 15 11 H 0.000000 12 C 2.964254 0.000000 13 H 3.817090 1.086674 0.000000 14 C 3.462889 1.403045 2.159593 0.000000 15 H 4.498945 2.159593 2.482444 1.086674 0.000000 16 C 2.115109 1.391266 2.152355 2.401560 3.378234 17 H 2.587936 2.140968 2.463968 3.381024 4.264592 18 C 3.272921 2.401561 3.378234 1.391266 2.152355 19 H 4.224380 3.381025 4.264592 2.140969 2.463969 20 C 4.256046 3.165781 3.922773 2.840127 3.453638 21 H 4.494815 3.993091 4.861407 3.489461 4.118943 22 C 3.863881 2.840102 3.453608 3.165779 3.922776 23 H 3.750751 3.489442 4.118917 3.993094 4.861414 16 17 18 19 20 16 C 0.000000 17 H 1.087495 0.000000 18 C 2.731112 3.809447 0.000000 19 H 3.809446 4.880516 1.087496 0.000000 20 C 2.992065 3.724643 2.268324 2.658849 0.000000 21 H 3.691988 4.466711 2.509046 2.615894 1.081667 22 C 2.268282 2.658806 2.992081 3.724663 1.394049 23 H 2.509011 2.615851 3.692011 4.466737 2.216833 21 22 23 21 H 0.000000 22 C 2.216836 0.000000 23 H 2.685953 1.081668 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 1.508464 -1.141800 -0.206705 2 6 0 1.508453 1.141800 -0.206700 3 8 0 2.069353 0.000003 0.377940 4 8 0 1.936749 2.242342 0.015847 5 8 0 1.936774 -2.242337 0.015840 6 6 0 -2.397515 -0.779117 -0.579796 7 6 0 -2.397513 0.779104 -0.579806 8 1 0 -2.324247 -1.175134 -1.598150 9 1 0 -3.357019 -1.142100 -0.188331 10 1 0 -2.324262 1.175107 -1.598167 11 1 0 -3.357008 1.142090 -0.188327 12 6 0 -0.933643 0.701533 1.460919 13 1 0 -0.427583 1.241239 2.256834 14 6 0 -0.933651 -0.701512 1.460936 15 1 0 -0.427597 -1.241205 2.256864 16 6 0 -1.310721 1.365554 0.297945 17 1 0 -1.158029 2.440255 0.232001 18 6 0 -1.310740 -1.365558 0.297980 19 1 0 -1.158049 -2.440261 0.232056 20 6 0 0.381755 -0.697029 -1.056207 21 1 0 0.005492 -1.342984 -1.837982 22 6 0 0.381746 0.697020 -1.056204 23 1 0 0.005491 1.342969 -1.837989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240728 0.8477969 0.6467487 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3791836165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EndoHF631GNFDA_new.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396697 A.U. after 1 cycles Convg = 0.1522D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-12 3.17D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.78D-15 1.17D-08. Inverted reduced A of dimension 419 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81555 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57388 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48968 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43821 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38176 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10576 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15263 0.16666 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19837 0.21243 0.22065 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32446 0.38983 Alpha virt. eigenvalues -- 0.39924 0.42225 0.44298 0.45565 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56253 0.57121 0.59321 0.61786 Alpha virt. eigenvalues -- 0.62009 0.63279 0.64374 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82097 0.82294 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94366 0.94390 0.97261 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07567 1.07800 1.08168 Alpha virt. eigenvalues -- 1.14960 1.15947 1.18249 1.19680 1.23765 Alpha virt. eigenvalues -- 1.24273 1.31784 1.35086 1.35626 1.37406 Alpha virt. eigenvalues -- 1.38492 1.40378 1.43688 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50210 1.51630 1.52386 1.61584 1.63364 Alpha virt. eigenvalues -- 1.69146 1.71420 1.72025 1.73008 1.76306 Alpha virt. eigenvalues -- 1.77757 1.77920 1.79648 1.80456 1.82034 Alpha virt. eigenvalues -- 1.82444 1.84879 1.85992 1.86528 1.89841 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96030 1.98628 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07181 2.08686 2.08816 Alpha virt. eigenvalues -- 2.13521 2.14455 2.22479 2.22565 2.25999 Alpha virt. eigenvalues -- 2.26703 2.29474 2.29542 2.31465 2.37114 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41451 2.42268 2.46729 Alpha virt. eigenvalues -- 2.52129 2.57991 2.58154 2.62353 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67080 2.67364 2.69214 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81355 2.83418 2.89748 2.92079 Alpha virt. eigenvalues -- 2.99341 3.03258 3.08485 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03897 4.09585 4.10943 4.17763 4.30251 Alpha virt. eigenvalues -- 4.34179 4.40755 4.41733 4.50921 4.54864 Alpha virt. eigenvalues -- 4.55471 4.74086 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305787 -0.025532 0.215515 0.000059 0.610146 0.000742 2 C -0.025532 4.305789 0.215517 0.610144 0.000059 0.000133 3 O 0.215515 0.215517 8.360725 -0.065074 -0.065074 -0.000007 4 O 0.000059 0.610144 -0.065074 7.984620 -0.000027 0.000000 5 O 0.610146 0.000059 -0.065074 -0.000027 7.984618 0.000089 6 C 0.000742 0.000133 -0.000007 0.000000 0.000089 5.061493 7 C 0.000133 0.000742 -0.000007 0.000089 0.000000 0.327561 8 H 0.000255 -0.000019 0.000000 0.000000 0.000004 0.364450 9 H -0.000028 0.000002 0.000000 0.000000 -0.000001 0.375137 10 H -0.000019 0.000255 0.000000 0.000004 0.000000 -0.029471 11 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 -0.032129 12 C -0.000914 -0.002575 0.003596 -0.002278 0.000144 -0.028368 13 H -0.000066 0.001553 -0.000306 0.000300 0.000002 -0.000087 14 C -0.002575 -0.000914 0.003596 0.000144 -0.002278 -0.031220 15 H 0.001553 -0.000066 -0.000306 0.000002 0.000300 0.005056 16 C 0.000234 -0.005503 -0.002031 -0.002598 0.000023 -0.031954 17 H -0.000021 -0.000207 0.000070 0.002778 0.000000 0.004711 18 C -0.005502 0.000234 -0.002031 0.000023 -0.002597 0.372817 19 H -0.000207 -0.000021 0.000070 0.000000 0.002777 -0.045640 20 C 0.325395 -0.030439 -0.099408 0.003663 -0.074189 -0.012748 21 H -0.026616 0.003712 0.002655 -0.000034 0.000417 -0.003138 22 C -0.030439 0.325391 -0.099409 -0.074189 0.003663 -0.010358 23 H 0.003712 -0.026616 0.002655 0.000417 -0.000034 -0.000388 7 8 9 10 11 12 1 C 0.000133 0.000255 -0.000028 -0.000019 0.000002 -0.000914 2 C 0.000742 -0.000019 0.000002 0.000255 -0.000028 -0.002575 3 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.003596 4 O 0.000089 0.000000 0.000000 0.000004 -0.000001 -0.002278 5 O 0.000000 0.000004 -0.000001 0.000000 0.000000 0.000144 6 C 0.327561 0.364450 0.375137 -0.029471 -0.032129 -0.028368 7 C 5.061493 -0.029471 -0.032129 0.364451 0.375138 -0.031220 8 H -0.029471 0.587027 -0.037925 -0.009551 0.004233 0.000743 9 H -0.032129 -0.037925 0.570714 0.004233 -0.011444 0.001668 10 H 0.364451 -0.009551 0.004233 0.587027 -0.037924 0.003594 11 H 0.375138 0.004233 -0.011444 -0.037924 0.570713 -0.005806 12 C -0.031220 0.000743 0.001668 0.003594 -0.005806 4.896014 13 H 0.005056 0.000012 -0.000002 -0.000151 -0.000088 0.372198 14 C -0.028368 0.003594 -0.005806 0.000743 0.001668 0.512314 15 H -0.000087 -0.000151 -0.000088 0.000012 -0.000002 -0.045388 16 C 0.372816 0.001400 0.001682 -0.033833 -0.035597 0.546414 17 H -0.045639 -0.000143 -0.000094 -0.001300 -0.000719 -0.038226 18 C -0.031955 -0.033833 -0.035597 0.001400 0.001682 -0.042802 19 H 0.004711 -0.001300 -0.000719 -0.000143 -0.000094 0.006672 20 C -0.010359 -0.005206 0.002101 0.001200 0.000187 -0.030026 21 H -0.000388 0.004554 0.000061 -0.000242 0.000014 0.000617 22 C -0.012749 0.001200 0.000187 -0.005205 0.002101 -0.003746 23 H -0.003138 -0.000242 0.000014 0.004554 0.000061 0.000293 13 14 15 16 17 18 1 C -0.000066 -0.002575 0.001553 0.000234 -0.000021 -0.005502 2 C 0.001553 -0.000914 -0.000066 -0.005503 -0.000207 0.000234 3 O -0.000306 0.003596 -0.000306 -0.002031 0.000070 -0.002031 4 O 0.000300 0.000144 0.000002 -0.002598 0.002778 0.000023 5 O 0.000002 -0.002278 0.000300 0.000023 0.000000 -0.002597 6 C -0.000087 -0.031220 0.005056 -0.031954 0.004711 0.372817 7 C 0.005056 -0.028368 -0.000087 0.372816 -0.045639 -0.031955 8 H 0.000012 0.003594 -0.000151 0.001400 -0.000143 -0.033833 9 H -0.000002 -0.005806 -0.000088 0.001682 -0.000094 -0.035597 10 H -0.000151 0.000743 0.000012 -0.033833 -0.001300 0.001400 11 H -0.000088 0.001668 -0.000002 -0.035597 -0.000719 0.001682 12 C 0.372198 0.512314 -0.045388 0.546414 -0.038226 -0.042802 13 H 0.557636 -0.045388 -0.006170 -0.047015 -0.006574 0.005500 14 C -0.045388 4.896007 0.372198 -0.042803 0.006672 0.546417 15 H -0.006170 0.372198 0.557638 0.005500 -0.000121 -0.047015 16 C -0.047015 -0.042803 0.005500 4.989210 0.364727 -0.021650 17 H -0.006574 0.006672 -0.000121 0.364727 0.559472 0.000227 18 C 0.005500 0.546417 -0.047015 -0.021650 0.000227 4.989202 19 H -0.000121 -0.038226 -0.006574 0.000227 -0.000004 0.364727 20 C -0.000076 -0.003744 0.000664 -0.018695 0.001416 0.100705 21 H 0.000007 0.000293 -0.000073 0.000943 -0.000042 -0.009879 22 C 0.000664 -0.030025 -0.000076 0.100709 -0.013645 -0.018693 23 H -0.000073 0.000617 0.000007 -0.009880 -0.000242 0.000943 19 20 21 22 23 1 C -0.000207 0.325395 -0.026616 -0.030439 0.003712 2 C -0.000021 -0.030439 0.003712 0.325391 -0.026616 3 O 0.000070 -0.099408 0.002655 -0.099409 0.002655 4 O 0.000000 0.003663 -0.000034 -0.074189 0.000417 5 O 0.002777 -0.074189 0.000417 0.003663 -0.000034 6 C -0.045640 -0.012748 -0.003138 -0.010358 -0.000388 7 C 0.004711 -0.010359 -0.000388 -0.012749 -0.003138 8 H -0.001300 -0.005206 0.004554 0.001200 -0.000242 9 H -0.000719 0.002101 0.000061 0.000187 0.000014 10 H -0.000143 0.001200 -0.000242 -0.005205 0.004554 11 H -0.000094 0.000187 0.000014 0.002101 0.000061 12 C 0.006672 -0.030026 0.000617 -0.003746 0.000293 13 H -0.000121 -0.000076 0.000007 0.000664 -0.000073 14 C -0.038226 -0.003744 0.000293 -0.030025 0.000617 15 H -0.006574 0.000664 -0.000073 -0.000076 0.000007 16 C 0.000227 -0.018695 0.000943 0.100709 -0.009880 17 H -0.000004 0.001416 -0.000042 -0.013645 -0.000242 18 C 0.364727 0.100705 -0.009879 -0.018693 0.000943 19 H 0.559472 -0.013643 -0.000242 0.001416 -0.000042 20 C -0.013643 5.397123 0.356131 0.368433 -0.030383 21 H -0.000242 0.356131 0.527674 -0.030384 -0.002602 22 C 0.001416 0.368433 -0.030384 5.397131 0.356131 23 H -0.000042 -0.030383 -0.002602 0.356131 0.527673 Mulliken atomic charges: 1 1 C 0.628385 2 C 0.628388 3 O -0.470747 4 O -0.458042 5 O -0.458041 6 C -0.286682 7 C -0.286680 8 H 0.150366 9 H 0.168034 10 H 0.150365 11 H 0.168034 12 C -0.112916 13 H 0.163189 14 C -0.112916 15 H 0.163188 16 C -0.132326 17 H 0.166905 18 C -0.132322 19 H 0.166905 20 C -0.228103 21 H 0.176562 22 C -0.228107 23 H 0.176564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628385 2 C 0.628388 3 O -0.470747 4 O -0.458042 5 O -0.458041 6 C 0.031717 7 C 0.031719 12 C 0.050273 14 C 0.050272 16 C 0.034579 18 C 0.034582 20 C -0.051542 22 C -0.051543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.079613 2 C 1.079604 3 O -0.752000 4 O -0.706663 5 O -0.706667 6 C 0.074746 7 C 0.074750 8 H -0.020086 9 H -0.024414 10 H -0.020087 11 H -0.024414 12 C -0.096327 13 H 0.048046 14 C -0.096330 15 H 0.048045 16 C 0.114653 17 H 0.003836 18 C 0.114667 19 H 0.003834 20 C -0.140916 21 H 0.043503 22 C -0.140895 23 H 0.043501 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.079613 2 C 1.079604 3 O -0.752000 4 O -0.706663 5 O -0.706667 6 C 0.030246 7 C 0.030250 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.048282 13 H 0.000000 14 C -0.048285 15 H 0.000000 16 C 0.118489 17 H 0.000000 18 C 0.118501 19 H 0.000000 20 C -0.097413 21 H 0.000000 22 C -0.097394 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.8338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9143 Y= 0.0000 Z= -1.5516 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1728 YY= -82.0844 ZZ= -69.1610 XY= 0.0001 XZ= -0.6969 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7001 YY= -4.6117 ZZ= 8.3118 XY= 0.0001 XZ= -0.6969 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7891 YYY= -0.0002 ZZZ= 1.7473 XYY= -27.6207 XXY= 0.0002 XXZ= -9.5742 XZZ= 7.9236 YZZ= 0.0000 YYZ= -1.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6347 YYYY= -846.9281 ZZZZ= -371.7312 XXXY= 0.0011 XXXZ= -3.5635 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 14.3717 ZZZY= -0.0001 XXYY= -393.4547 XXZZ= -282.7763 YYZZ= -183.2065 XXYZ= -0.0001 YYXZ= 1.2281 ZZXY= 0.0000 N-N= 8.133791836165D+02 E-N=-3.054129412365D+03 KE= 6.071003106144D+02 Exact polarizability: 116.717 0.000 120.934 -1.897 0.000 93.072 Approx polarizability: 182.093 -0.001 232.682 -16.761 0.001 170.743 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 --- -447.1361 -14.2268 -0.0010 -0.0009 -0.0008 4.6473 Low frequencies --- 11.3689 59.6557 118.3798 ****** 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 -- -447.1355 59.6415 118.3586 Red. masses -- 7.5741 4.5306 6.0150 Frc consts -- 0.8922 0.0095 0.0496 IR Inten -- 1.4358 1.2842 0.2317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 2 6 -0.04 0.01 0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 3 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 5 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 6 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 7 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 8 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 9 1 0.10 -0.02 0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 10 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 11 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 12 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 13 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 14 6 0.01 0.06 0.02 0.04 0.16 0.07 -0.10 0.04 0.04 15 1 -0.23 -0.01 0.12 0.09 0.27 0.11 -0.19 0.01 0.08 16 6 0.28 -0.09 -0.24 -0.05 0.02 -0.15 0.18 0.02 -0.08 17 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 18 6 0.28 0.09 -0.24 0.05 0.02 0.15 -0.18 0.02 0.08 19 1 0.16 0.07 -0.14 0.12 0.03 0.23 -0.32 0.00 0.14 20 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 21 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 22 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 23 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 4 5 6 A A A Frequencies -- 126.1894 164.5109 175.5089 Red. masses -- 6.9833 4.9124 15.1549 Frc consts -- 0.0655 0.0783 0.2750 IR Inten -- 4.0369 0.0021 2.3907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 2 6 -0.12 0.01 0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 3 8 -0.20 0.00 0.08 0.00 0.07 0.00 -0.53 0.00 0.55 4 8 -0.21 0.01 0.15 0.08 0.07 -0.03 0.26 -0.08 -0.30 5 8 -0.21 -0.01 0.15 -0.08 0.07 0.03 0.26 0.08 -0.30 6 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 7 6 0.04 0.00 0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 8 1 -0.06 0.00 0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 9 1 0.09 0.00 0.17 -0.19 0.16 0.15 0.01 0.00 0.04 10 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 11 1 0.09 0.00 0.17 0.19 0.16 -0.15 0.01 0.00 0.04 12 6 0.26 0.00 -0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 13 1 0.36 0.00 -0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 14 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 15 1 0.36 0.00 -0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 16 6 0.14 0.00 -0.05 0.23 -0.13 -0.12 0.01 0.00 0.00 17 1 0.15 -0.01 -0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 18 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 19 1 0.15 0.01 -0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 20 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 21 1 0.06 -0.01 -0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 22 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 23 1 0.06 0.01 -0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 7 8 9 A A A Frequencies -- 208.5249 242.3262 365.1946 Red. masses -- 1.9735 3.9020 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0728 2.7865 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 2 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 3 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.02 4 8 -0.05 0.00 0.00 -0.10 0.02 -0.06 -0.04 0.02 -0.06 5 8 0.05 0.00 0.00 -0.10 -0.02 -0.06 -0.04 -0.02 -0.06 6 6 -0.09 0.05 0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 7 6 0.09 0.05 -0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 8 1 -0.40 -0.09 0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 9 1 -0.03 0.22 0.42 0.15 0.02 -0.25 -0.04 -0.01 -0.31 10 1 0.40 -0.09 -0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 11 1 0.03 0.22 -0.42 0.15 -0.02 -0.25 -0.04 0.01 -0.31 12 6 -0.05 -0.04 0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 13 1 -0.11 -0.05 0.08 -0.20 0.00 0.23 0.36 0.01 -0.19 14 6 0.05 -0.04 -0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 15 1 0.11 -0.05 -0.08 -0.20 0.00 0.23 0.36 -0.01 -0.19 16 6 -0.05 0.02 0.07 0.08 0.01 0.10 -0.10 0.02 0.05 17 1 -0.03 0.02 0.13 0.10 0.00 0.12 -0.17 0.03 0.08 18 6 0.05 0.02 -0.07 0.08 -0.01 0.10 -0.10 -0.02 0.05 19 1 0.03 0.02 -0.13 0.10 0.00 0.12 -0.17 -0.03 0.08 20 6 -0.02 -0.03 0.03 -0.03 0.01 -0.04 -0.09 0.01 0.15 21 1 0.01 -0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 0.18 22 6 0.02 -0.03 -0.03 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 23 1 -0.01 -0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 0.18 10 11 12 A A A Frequencies -- 409.0500 414.8817 537.5539 Red. masses -- 9.1866 6.2815 4.5733 Frc consts -- 0.9056 0.6370 0.7786 IR Inten -- 7.9885 1.1001 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 0.01 0.02 0.00 2 6 0.08 0.02 0.09 -0.12 -0.07 0.13 -0.01 0.02 0.00 3 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 0.03 0.00 4 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 0.03 0.00 0.02 5 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 -0.03 0.00 -0.02 6 6 -0.05 0.00 0.07 0.04 0.08 0.02 0.15 0.16 0.11 7 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 -0.15 0.16 -0.11 8 1 -0.20 0.00 0.05 0.02 0.06 0.03 0.11 0.10 0.13 9 1 0.02 0.00 0.23 0.04 0.07 0.03 0.21 0.10 0.18 10 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 -0.11 0.10 -0.13 11 1 0.02 0.00 0.23 -0.04 0.07 -0.03 -0.21 0.10 -0.18 12 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 0.06 -0.16 -0.20 13 1 -0.10 -0.02 0.01 -0.23 0.07 0.07 0.23 -0.06 -0.38 14 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 -0.06 -0.16 0.20 15 1 -0.10 0.02 0.01 0.23 0.07 -0.07 -0.23 -0.06 0.38 16 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 -0.13 -0.03 -0.09 17 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 0.06 -0.05 0.08 18 6 0.05 0.00 -0.06 0.02 0.02 0.03 0.13 -0.03 0.09 19 1 0.12 0.02 -0.11 0.04 0.03 -0.04 -0.06 -0.05 -0.08 20 6 0.18 0.02 0.07 0.25 0.03 -0.29 0.02 -0.02 0.01 21 1 0.26 -0.01 0.06 0.20 0.14 -0.36 0.04 -0.04 0.02 22 6 0.18 -0.02 0.07 -0.25 0.03 0.29 -0.02 -0.02 -0.01 23 1 0.26 0.01 0.06 -0.20 0.14 0.36 -0.04 -0.04 -0.02 13 14 15 A A A Frequencies -- 552.2524 593.1901 600.6170 Red. masses -- 3.0952 6.0101 4.7771 Frc consts -- 0.5562 1.2460 1.0153 IR Inten -- 0.4152 0.1647 5.9035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.05 0.08 0.05 0.15 0.11 0.08 2 6 -0.01 -0.03 0.05 -0.05 -0.08 0.05 -0.15 0.11 -0.08 3 8 0.00 -0.04 0.00 0.05 0.00 -0.01 0.00 0.13 0.00 4 8 -0.04 0.00 -0.05 -0.01 -0.10 -0.02 0.15 -0.06 0.10 5 8 0.04 0.00 0.05 -0.01 0.10 -0.02 -0.15 -0.06 -0.10 6 6 -0.02 -0.08 -0.02 0.16 -0.06 0.13 -0.03 -0.04 -0.01 7 6 0.02 -0.08 0.02 0.16 0.06 0.13 0.03 -0.04 0.01 8 1 -0.21 -0.09 -0.03 -0.08 0.04 0.07 -0.15 -0.05 -0.02 9 1 0.06 -0.06 0.19 0.13 0.11 0.21 0.01 0.00 0.12 10 1 0.21 -0.09 0.03 -0.08 -0.04 0.07 0.15 -0.05 0.02 11 1 -0.06 -0.06 -0.19 0.13 -0.11 0.21 -0.01 0.00 -0.12 12 6 0.23 0.04 -0.03 -0.10 0.03 -0.21 0.08 0.05 0.03 13 1 0.48 -0.04 -0.13 -0.06 -0.21 -0.07 0.17 -0.01 0.01 14 6 -0.23 0.04 0.03 -0.10 -0.03 -0.21 -0.08 0.05 -0.03 15 1 -0.48 -0.04 0.13 -0.06 0.21 -0.07 -0.17 -0.01 -0.01 16 6 -0.07 0.05 0.10 0.02 0.31 -0.01 -0.01 0.02 0.06 17 1 -0.05 0.04 -0.02 0.12 0.30 -0.01 0.00 0.01 -0.04 18 6 0.07 0.05 -0.10 0.02 -0.31 -0.01 0.01 0.02 -0.06 19 1 0.05 0.04 0.02 0.12 -0.30 -0.01 0.00 0.01 0.04 20 6 -0.02 0.04 -0.06 -0.05 0.03 0.05 0.20 -0.12 0.02 21 1 0.00 0.15 -0.16 -0.11 -0.04 0.14 0.40 -0.33 0.10 22 6 0.02 0.04 0.06 -0.05 -0.03 0.05 -0.20 -0.12 -0.02 23 1 0.00 0.15 0.16 -0.11 0.04 0.14 -0.40 -0.33 -0.10 16 17 18 A A A Frequencies -- 625.2088 717.7791 730.7989 Red. masses -- 9.3277 8.0398 4.1060 Frc consts -- 2.1482 2.4405 1.2920 IR Inten -- 3.6225 22.4877 17.4069 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.33 -0.08 -0.12 0.04 -0.27 -0.21 -0.06 0.23 2 6 0.04 0.33 -0.08 0.12 0.04 0.27 -0.21 0.06 0.23 3 8 -0.22 0.00 -0.09 0.00 0.10 0.00 0.06 0.00 -0.15 4 8 0.10 0.35 0.07 0.10 0.18 0.00 0.07 0.02 -0.05 5 8 0.10 -0.35 0.07 -0.10 0.18 0.00 0.07 -0.02 -0.05 6 6 0.05 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 0.00 7 6 0.05 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 8 1 0.00 0.03 0.02 -0.04 0.02 -0.03 -0.01 -0.01 0.01 9 1 0.02 0.04 0.02 0.02 0.00 0.02 0.01 0.02 0.03 10 1 0.00 -0.03 0.02 0.04 0.02 0.03 -0.01 0.01 0.01 11 1 0.02 -0.04 0.02 -0.02 0.00 -0.02 0.01 -0.02 0.03 12 6 -0.02 0.00 -0.08 -0.02 0.03 0.02 0.03 0.00 0.00 13 1 -0.06 -0.09 0.00 -0.03 0.03 0.03 -0.19 0.04 0.11 14 6 -0.02 0.00 -0.08 0.02 0.03 -0.02 0.03 0.00 0.00 15 1 -0.06 0.09 0.00 0.03 0.03 -0.03 -0.19 -0.04 0.11 16 6 -0.02 0.14 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 17 1 -0.11 0.16 0.09 0.12 -0.03 -0.11 -0.15 0.03 0.09 18 6 -0.02 -0.14 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 19 1 -0.11 -0.16 0.09 -0.12 -0.03 0.11 -0.15 -0.03 0.09 20 6 -0.01 -0.05 0.07 -0.14 -0.35 -0.14 0.04 -0.01 -0.06 21 1 -0.26 0.22 -0.04 0.01 -0.29 -0.28 0.44 0.04 -0.30 22 6 -0.01 0.05 0.07 0.14 -0.35 0.14 0.04 0.01 -0.06 23 1 -0.26 -0.22 -0.04 -0.01 -0.29 0.28 0.44 -0.04 -0.30 19 20 21 A A A Frequencies -- 746.9755 759.7688 814.2900 Red. masses -- 1.2787 8.4060 1.2310 Frc consts -- 0.4204 2.8589 0.4809 IR Inten -- 15.5112 1.8889 30.7796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.38 0.05 -0.32 0.02 0.01 -0.02 2 6 -0.04 0.02 0.04 -0.38 0.05 0.32 0.02 -0.01 -0.02 3 8 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 4 8 0.02 0.01 -0.01 0.08 -0.06 -0.09 -0.01 0.00 0.00 5 8 0.02 -0.01 -0.01 -0.08 -0.06 0.09 -0.01 0.00 0.00 6 6 0.01 -0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.04 7 6 0.01 0.02 0.00 0.04 0.00 0.00 -0.05 0.03 0.04 8 1 0.03 -0.01 0.00 0.06 0.01 0.00 0.27 0.20 -0.02 9 1 -0.01 -0.01 -0.02 -0.08 0.01 -0.10 -0.11 -0.21 -0.29 10 1 0.03 0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 -0.02 11 1 -0.01 0.01 -0.02 0.08 0.01 0.10 -0.11 0.21 -0.29 12 6 -0.06 0.01 0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.01 13 1 0.41 -0.06 -0.23 -0.07 0.00 0.01 0.13 -0.08 -0.03 14 6 -0.06 -0.01 0.02 0.01 -0.02 0.02 -0.02 0.00 0.01 15 1 0.41 0.06 -0.23 0.07 0.00 -0.01 0.13 0.08 -0.03 16 6 0.01 -0.03 0.00 0.02 0.00 -0.02 0.01 0.05 0.01 17 1 0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 0.04 -0.02 18 6 0.01 0.03 0.00 -0.02 0.00 0.02 0.01 -0.05 0.01 19 1 0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 -0.04 -0.02 20 6 0.01 0.02 0.00 -0.13 0.05 0.21 -0.02 -0.02 0.01 21 1 -0.14 -0.01 0.11 -0.28 0.11 0.23 0.34 0.10 -0.28 22 6 0.01 -0.02 0.00 0.13 0.05 -0.21 -0.02 0.02 0.01 23 1 -0.14 0.01 0.11 0.28 0.11 -0.23 0.34 -0.10 -0.28 22 23 24 A A A Frequencies -- 838.6499 847.2631 863.6343 Red. masses -- 2.7120 1.5551 1.3083 Frc consts -- 1.1238 0.6577 0.5749 IR Inten -- 0.6800 0.5534 20.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 3 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.08 0.16 0.14 0.07 0.02 0.00 0.07 0.03 -0.01 7 6 0.08 -0.16 0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 8 1 0.32 0.40 0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 9 1 0.06 -0.09 -0.14 0.14 0.02 0.16 0.07 0.25 0.20 10 1 0.32 -0.40 0.07 0.11 0.01 0.01 -0.14 0.17 0.06 11 1 0.06 0.09 -0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 12 6 -0.04 -0.01 -0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 13 1 -0.05 0.04 -0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 14 6 -0.04 0.01 -0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 15 1 -0.05 -0.04 -0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 16 6 -0.05 -0.11 -0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 17 1 -0.26 -0.09 -0.12 0.46 -0.16 -0.33 -0.14 -0.01 0.03 18 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 19 1 -0.26 0.09 -0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 20 6 0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 21 1 -0.08 -0.04 0.08 0.00 0.04 0.00 0.34 0.13 -0.27 22 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 23 1 -0.08 0.04 0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 25 26 27 A A A Frequencies -- 893.8101 902.4636 915.4670 Red. masses -- 8.3360 3.5595 2.5920 Frc consts -- 3.9237 1.7080 1.2799 IR Inten -- 4.6085 135.6008 13.3836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 2 6 0.01 0.08 0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 3 8 0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 4 8 0.07 0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 5 8 0.07 -0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 6 6 0.03 0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 7 6 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 8 1 0.01 -0.02 0.01 0.01 -0.12 0.06 -0.14 0.21 -0.14 9 1 0.00 0.08 0.00 0.14 -0.10 0.13 -0.18 0.16 -0.14 10 1 0.01 0.02 0.01 -0.01 -0.12 -0.06 0.14 0.21 0.14 11 1 0.00 -0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 12 6 -0.03 -0.01 0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 13 1 0.17 -0.04 -0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 14 6 -0.03 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 15 1 0.17 0.04 -0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 16 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 17 1 -0.06 0.01 0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 18 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 19 1 -0.06 -0.01 0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 20 6 -0.31 -0.04 -0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 21 1 -0.29 -0.15 -0.22 -0.49 -0.03 0.25 0.18 0.19 -0.29 22 6 -0.31 0.04 -0.28 -0.01 0.02 0.03 0.06 0.01 0.01 23 1 -0.29 0.15 -0.22 0.49 -0.03 -0.25 -0.18 0.19 0.29 28 29 30 A A A Frequencies -- 939.0165 983.5155 989.0144 Red. masses -- 1.4665 1.7896 1.2803 Frc consts -- 0.7619 1.0199 0.7378 IR Inten -- 0.3055 5.7608 4.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.02 4 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.05 0.07 0.04 0.02 0.02 0.04 0.00 7 6 -0.02 -0.03 -0.05 -0.07 0.04 -0.02 0.02 -0.04 0.00 8 1 0.20 -0.12 0.10 -0.04 0.04 0.01 -0.01 -0.01 0.02 9 1 0.01 -0.11 -0.04 0.09 0.07 0.08 -0.04 0.17 -0.01 10 1 -0.20 -0.12 -0.10 0.04 0.04 -0.01 -0.01 0.01 0.02 11 1 -0.01 -0.11 0.04 -0.09 0.07 -0.08 -0.04 -0.17 -0.01 12 6 -0.01 -0.03 0.00 0.13 0.04 0.02 0.05 0.03 0.00 13 1 -0.04 -0.09 0.06 -0.51 0.12 0.37 -0.27 0.11 0.16 14 6 0.01 -0.03 0.00 -0.13 0.04 -0.02 0.05 -0.03 0.00 15 1 0.04 -0.09 -0.06 0.51 0.12 -0.37 -0.27 -0.11 0.16 16 6 0.03 0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 0.01 17 1 0.24 0.05 -0.01 -0.05 -0.08 -0.03 0.35 -0.07 -0.41 18 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 0.01 19 1 -0.24 0.05 0.01 0.05 -0.08 0.03 0.35 0.07 -0.41 20 6 -0.07 -0.01 0.01 -0.02 0.00 0.02 -0.02 0.02 0.01 21 1 0.39 0.19 -0.38 0.10 0.06 -0.09 0.03 0.18 -0.14 22 6 0.07 -0.01 -0.01 0.02 0.00 -0.02 -0.02 -0.02 0.01 23 1 -0.39 0.19 0.38 -0.10 0.06 0.09 0.03 -0.18 -0.14 31 32 33 A A A Frequencies -- 1024.4740 1029.0940 1053.0465 Red. masses -- 1.6596 2.6723 1.8126 Frc consts -- 1.0263 1.6674 1.1843 IR Inten -- 1.7079 2.4698 7.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 3 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.03 0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 7 6 -0.04 0.03 -0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 8 1 0.16 0.02 0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 9 1 -0.02 0.03 -0.07 -0.04 0.17 -0.03 -0.22 -0.07 -0.32 10 1 -0.16 0.02 -0.10 -0.21 -0.31 -0.13 -0.35 0.13 -0.11 11 1 0.02 0.03 0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 12 6 0.00 0.05 0.10 0.01 0.10 0.13 0.05 0.00 0.03 13 1 0.37 -0.05 -0.07 0.23 0.06 0.04 -0.02 0.01 0.07 14 6 0.00 0.05 -0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 15 1 -0.37 -0.05 0.07 0.23 -0.06 0.04 0.02 0.01 -0.07 16 6 0.04 -0.07 -0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 17 1 -0.44 0.02 0.26 -0.25 0.17 -0.24 0.21 -0.07 -0.16 18 6 -0.04 -0.07 0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 19 1 0.44 0.02 -0.26 -0.25 -0.17 -0.24 -0.21 -0.07 0.16 20 6 -0.03 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 21 1 0.10 0.05 -0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.10 22 6 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 23 1 -0.10 0.05 0.11 -0.01 0.15 0.11 0.26 -0.02 -0.10 34 35 36 A A A Frequencies -- 1063.0052 1084.0196 1114.6064 Red. masses -- 1.2496 2.4700 1.7506 Frc consts -- 0.8319 1.7101 1.2814 IR Inten -- 6.4556 35.3691 0.7828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 2 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 3 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 5 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 0.04 -0.11 0.03 7 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 0.04 0.11 0.03 8 1 -0.03 0.07 -0.03 0.10 0.04 0.03 0.11 -0.16 0.05 9 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 0.10 -0.27 0.06 10 1 -0.03 -0.07 -0.03 -0.10 0.04 -0.03 0.11 0.16 0.05 11 1 0.03 0.08 0.01 0.07 -0.02 0.08 0.10 0.27 0.06 12 6 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 0.10 0.05 13 1 0.05 0.02 -0.03 0.01 0.01 0.01 -0.03 0.44 -0.14 14 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.05 15 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 -0.03 -0.44 -0.14 16 6 0.04 0.00 -0.01 -0.03 0.00 0.02 -0.04 0.01 -0.07 17 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 -0.26 0.03 -0.24 18 6 0.04 0.00 -0.01 0.03 0.00 -0.02 -0.04 -0.01 -0.07 19 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 -0.26 -0.03 -0.24 20 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 21 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 -0.02 0.01 22 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 23 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 0.02 0.01 37 38 39 A A A Frequencies -- 1187.0303 1192.3981 1236.3607 Red. masses -- 1.1898 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0520 2.0880 19.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 7 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 8 1 0.03 -0.05 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 9 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 10 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 11 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 12 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 13 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 14 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 15 1 0.07 0.36 0.21 -0.08 -0.41 -0.23 -0.02 -0.18 -0.10 16 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 17 1 0.28 -0.05 0.47 0.25 -0.02 0.32 -0.02 0.03 0.12 18 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 19 1 -0.28 -0.05 -0.47 0.25 0.02 0.32 -0.02 -0.03 0.12 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 21 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 22 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 23 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 40 41 42 A A A Frequencies -- 1266.8820 1291.2200 1318.7407 Red. masses -- 7.5861 1.0896 1.9938 Frc consts -- 7.1737 1.0703 2.0429 IR Inten -- 254.3725 1.4071 3.5646 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 2 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 3 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 4 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 5 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 6 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.13 -0.04 7 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.13 -0.04 8 1 -0.03 0.02 -0.03 0.11 -0.42 0.13 0.24 -0.42 0.19 9 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.29 0.13 10 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 0.24 0.42 0.19 11 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.29 0.13 12 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 13 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 14 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 15 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 16 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 17 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 0.04 0.01 -0.03 18 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 19 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.04 -0.01 -0.03 20 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 21 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 22 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 23 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 43 44 45 A A A Frequencies -- 1340.3933 1371.5882 1407.2342 Red. masses -- 1.8405 1.3198 1.5850 Frc consts -- 1.9483 1.4629 1.8493 IR Inten -- 0.5798 0.4884 2.6834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 7 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 8 1 0.03 -0.08 0.03 0.19 -0.35 0.15 -0.12 0.23 -0.06 9 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 -0.08 0.19 -0.09 10 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 0.12 0.23 0.06 11 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 0.08 0.19 0.09 12 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.06 0.01 13 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.06 -0.01 15 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.06 0.39 0.25 16 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 17 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 -0.18 0.05 -0.32 18 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 19 1 -0.01 0.00 0.00 0.18 -0.01 0.27 0.18 0.05 0.32 20 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 22 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 23 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1436.5570 1482.3930 1516.0971 Red. masses -- 3.0458 1.9538 1.1119 Frc consts -- 3.7034 2.5296 1.5058 IR Inten -- 26.1929 3.3459 3.4193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 5 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 7 6 0.00 0.07 0.00 -0.01 0.04 -0.02 0.03 -0.04 0.03 8 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 0.44 0.22 -0.07 9 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 0.07 0.23 0.42 10 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 -0.44 0.22 0.07 11 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 -0.07 0.23 -0.42 12 6 -0.01 0.07 -0.04 -0.02 -0.08 -0.05 0.01 -0.01 0.03 13 1 -0.01 -0.09 0.07 -0.08 0.21 -0.23 -0.01 0.07 -0.02 14 6 -0.01 -0.07 -0.04 -0.02 0.08 -0.05 -0.01 -0.01 -0.03 15 1 -0.01 0.09 0.07 -0.08 -0.21 -0.23 0.01 0.07 0.02 16 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 0.01 -0.02 17 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 0.02 0.01 0.03 18 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 0.01 0.02 19 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 -0.02 0.01 -0.03 20 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 21 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 -0.01 0.00 0.00 22 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 23 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1535.4957 1558.3207 1589.3993 Red. masses -- 1.3474 2.6240 3.3574 Frc consts -- 1.8718 3.7543 4.9971 IR Inten -- 7.8856 3.2492 9.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 7 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.01 0.00 0.02 8 1 0.42 0.23 -0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 9 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 10 1 0.42 -0.23 -0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 11 1 0.05 -0.25 0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 12 6 0.00 0.08 -0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 13 1 0.02 -0.08 0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 14 6 0.00 -0.08 -0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 15 1 0.02 0.08 0.07 0.03 0.21 0.19 0.00 0.44 0.11 16 6 0.00 -0.02 0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 17 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 0.17 0.09 0.23 18 6 0.00 0.02 0.02 0.03 0.08 0.05 0.09 0.08 0.19 19 1 -0.01 0.02 0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 20 6 0.00 -0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 21 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 22 6 0.00 0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 23 1 -0.05 -0.02 -0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1853.8656 1913.3691 3034.4463 Red. masses -- 12.7586 12.5316 1.0701 Frc consts -- 25.8351 27.0306 5.8056 IR Inten -- 570.0280 271.5506 16.8199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 2 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 4 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 5 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 8 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.18 9 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.25 10 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 -0.18 11 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 0.25 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 18 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 20 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 21 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 22 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 23 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6138 3076.4103 3095.6311 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8478 6.1043 6.1972 IR Inten -- 35.8309 9.0580 30.9373 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 7 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 8 1 -0.03 0.09 0.25 -0.05 0.24 0.63 -0.05 0.23 0.61 9 1 0.57 0.20 -0.25 -0.16 -0.06 0.05 -0.23 -0.09 0.08 10 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 -0.05 -0.23 0.61 11 1 0.57 -0.20 -0.25 0.16 -0.06 -0.05 -0.23 0.09 0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3185.3808 3189.8139 3200.5874 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4924 6.5262 6.5927 IR Inten -- 1.6180 1.0654 10.2705 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 13 1 -0.21 -0.23 -0.34 -0.13 -0.14 -0.20 0.25 0.26 0.40 14 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 15 1 0.21 -0.23 0.34 -0.13 0.14 -0.20 -0.25 0.26 -0.40 16 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 17 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.07 0.45 -0.03 18 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 19 1 -0.08 0.53 0.03 0.10 -0.64 -0.04 -0.07 0.45 0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3212.0149 3250.6475 3265.0114 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6695 6.7824 6.9022 IR Inten -- 5.6819 0.8534 0.6237 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 18 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 21 1 0.00 0.00 0.00 0.25 0.42 0.51 -0.25 -0.42 -0.50 22 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 23 1 0.00 0.00 0.00 -0.25 0.42 -0.51 -0.25 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1474.374022128.742432790.48291 X 0.99985 0.00000 0.01721 Y 0.00000 1.00000 0.00000 Z -0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22407 0.84780 0.64675 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.1 (Joules/Mol) 113.73902 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.29 181.56 236.69 252.52 (Kelvin) 300.02 348.65 525.43 588.53 596.92 773.42 794.57 853.47 864.15 899.53 1032.72 1051.46 1074.73 1093.14 1171.58 1206.63 1219.02 1242.58 1285.99 1298.44 1317.15 1351.03 1415.06 1422.97 1473.99 1480.63 1515.10 1529.43 1559.66 1603.67 1707.87 1715.59 1778.85 1822.76 1857.78 1897.37 1928.52 1973.41 2024.69 2066.88 2132.83 2181.32 2209.23 2242.07 2286.79 2667.30 2752.91 4365.89 4389.15 4426.26 4453.92 4583.05 4589.42 4604.93 4621.37 4676.95 4697.62 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145067 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.848 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.003 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.057 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187887D-66 -66.726104 -153.642532 Total V=0 0.441651D+17 16.645079 38.326710 Vib (Bot) 0.189902D-80 -80.721471 -185.868056 Vib (Bot) 1 0.346255D+01 0.539396 1.242004 Vib (Bot) 2 0.172725D+01 0.237355 0.546529 Vib (Bot) 3 0.161707D+01 0.208729 0.480617 Vib (Bot) 4 0.122716D+01 0.088902 0.204704 Vib (Bot) 5 0.114614D+01 0.059239 0.136403 Vib (Bot) 6 0.953044D+00 -0.020887 -0.048095 Vib (Bot) 7 0.808300D+00 -0.092428 -0.212822 Vib (Bot) 8 0.500154D+00 -0.300896 -0.692838 Vib (Bot) 9 0.432827D+00 -0.363686 -0.837417 Vib (Bot) 10 0.424877D+00 -0.371736 -0.855955 Vib (Bot) 11 0.295415D+00 -0.529568 -1.219376 Vib (Bot) 12 0.283553D+00 -0.547365 -1.260355 Vib (Bot) 13 0.253485D+00 -0.596048 -1.372452 Vib (Bot) 14 0.248453D+00 -0.604756 -1.392502 Vib (V=0) 0.446387D+03 2.649712 6.101186 Vib (V=0) 1 0.399846D+01 0.601893 1.385909 Vib (V=0) 2 0.229816D+01 0.361381 0.832110 Vib (V=0) 3 0.219261D+01 0.340961 0.785092 Vib (V=0) 4 0.182511D+01 0.261290 0.601642 Vib (V=0) 5 0.175046D+01 0.243152 0.559877 Vib (V=0) 6 0.157624D+01 0.197622 0.455042 Vib (V=0) 7 0.145045D+01 0.161502 0.371871 Vib (V=0) 8 0.120722D+01 0.081785 0.188317 Vib (V=0) 9 0.116132D+01 0.064951 0.149554 Vib (V=0) 10 0.115614D+01 0.063011 0.145088 Vib (V=0) 11 0.108075D+01 0.033725 0.077655 Vib (V=0) 12 0.107481D+01 0.031330 0.072141 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024620 0.056689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105938D+07 6.025051 13.873194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005769 -0.000009921 0.000003086 2 6 -0.000005019 0.000009648 0.000002553 3 8 -0.000003256 0.000000107 -0.000006219 4 8 -0.000000726 0.000004555 0.000009717 5 8 -0.000000717 -0.000004508 0.000009620 6 6 0.000006252 0.000002706 0.000000390 7 6 0.000006652 -0.000003107 0.000000298 8 1 0.000006660 -0.000005567 -0.000015675 9 1 0.000003334 -0.000001165 -0.000009834 10 1 0.000006689 0.000005500 -0.000015507 11 1 0.000002814 0.000001602 -0.000009752 12 6 -0.000009836 0.000011199 0.000001763 13 1 -0.000010525 -0.000000286 -0.000001252 14 6 -0.000009857 -0.000011921 0.000000711 15 1 -0.000010573 0.000000392 -0.000001383 16 6 -0.000001705 -0.000000857 -0.000006041 17 1 0.000001918 -0.000004369 -0.000002286 18 6 -0.000000600 0.000001021 -0.000005310 19 1 0.000001768 0.000004815 -0.000002316 20 6 0.000002780 0.000048060 0.000017586 21 1 0.000008456 -0.000004762 0.000006428 22 6 0.000002694 -0.000047759 0.000016723 23 1 0.000008566 0.000004615 0.000006700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048060 RMS 0.000010623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018953 RMS 0.000002070 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 --- -0.00887 0.00033 0.00101 0.00194 0.00268 Eigenvalues --- 0.00354 0.00530 0.00532 0.00577 0.00758 Eigenvalues --- 0.00822 0.00828 0.01046 0.01057 0.01111 Eigenvalues --- 0.01199 0.01364 0.01625 0.01748 0.01805 Eigenvalues --- 0.01862 0.02093 0.02151 0.02298 0.02403 Eigenvalues --- 0.02992 0.03027 0.03438 0.03587 0.03759 Eigenvalues --- 0.04469 0.04527 0.05800 0.06221 0.06589 Eigenvalues --- 0.07021 0.07775 0.08488 0.09279 0.09545 Eigenvalues --- 0.10848 0.13505 0.14824 0.17009 0.19849 Eigenvalues --- 0.22257 0.23015 0.24353 0.25318 0.25451 Eigenvalues --- 0.25978 0.26969 0.27207 0.27693 0.29297 Eigenvalues --- 0.30517 0.32774 0.33109 0.36135 0.36192 Eigenvalues --- 0.41102 0.90197 0.91381 Eigenvectors required to have negative eigenvalues: R30 R34 R32 R36 R7 1 -0.31402 -0.31400 -0.23027 -0.23027 -0.17620 R3 R31 R35 R18 R13 1 -0.17620 -0.15953 -0.15953 -0.14316 -0.14316 Angle between quadratic step and forces= 70.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009304 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R2 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R3 5.42871 0.00000 0.00000 0.00033 0.00033 5.42903 R4 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R5 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R6 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R7 5.42864 0.00000 0.00000 0.00039 0.00039 5.42903 R8 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R9 2.94461 0.00000 0.00000 0.00001 0.00001 2.94463 R10 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R11 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R12 2.86310 0.00000 0.00000 -0.00001 -0.00001 2.86308 R13 5.33092 0.00000 0.00000 -0.00020 -0.00020 5.33071 R14 5.23540 0.00000 0.00000 -0.00057 -0.00057 5.23483 R15 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R16 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.86310 -0.00001 0.00000 -0.00002 -0.00002 2.86308 R18 5.33089 0.00000 0.00000 -0.00018 -0.00018 5.33071 R19 5.23539 0.00000 0.00000 -0.00056 -0.00056 5.23483 R20 5.29283 0.00000 0.00000 -0.00026 -0.00026 5.29257 R21 5.29284 0.00000 0.00000 -0.00027 -0.00027 5.29257 R22 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R23 2.65137 0.00001 0.00000 0.00005 0.00005 2.65142 R24 2.62911 0.00000 0.00000 -0.00003 -0.00003 2.62908 R25 5.36701 0.00000 0.00000 0.00016 0.00016 5.36718 R26 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R27 2.62911 0.00000 0.00000 -0.00003 -0.00003 2.62908 R28 5.36706 0.00000 0.00000 0.00012 0.00012 5.36718 R29 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R30 4.28643 0.00000 0.00000 0.00010 0.00010 4.28654 R31 4.74134 0.00000 0.00000 -0.00028 -0.00028 4.74106 R32 5.02441 0.00000 0.00000 0.00000 0.00000 5.02441 R33 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R34 4.28651 0.00000 0.00000 0.00003 0.00003 4.28654 R35 4.74141 0.00000 0.00000 -0.00034 -0.00034 4.74107 R36 5.02450 0.00000 0.00000 -0.00008 -0.00008 5.02441 R37 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R38 2.63437 -0.00002 0.00000 -0.00013 -0.00013 2.63424 R39 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04405 A1 2.12557 0.00000 0.00000 0.00002 0.00002 2.12560 A2 1.96418 0.00000 0.00000 0.00019 0.00019 1.96437 A3 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87515 A4 1.81925 0.00000 0.00000 -0.00006 -0.00006 1.81919 A5 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A6 2.12558 0.00000 0.00000 0.00002 0.00002 2.12560 A7 1.96420 0.00000 0.00000 0.00017 0.00017 1.96437 A8 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87515 A9 1.81924 0.00000 0.00000 -0.00005 -0.00005 1.81919 A10 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A11 1.90735 0.00000 0.00000 0.00002 0.00002 1.90737 A12 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A14 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A15 1.54169 0.00000 0.00000 -0.00001 -0.00001 1.54168 A16 1.77575 0.00000 0.00000 0.00004 0.00004 1.77579 A17 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A18 1.92921 0.00000 0.00000 0.00001 0.00001 1.92922 A19 0.98369 0.00000 0.00000 -0.00005 -0.00005 0.98364 A20 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A21 2.76726 0.00000 0.00000 0.00004 0.00004 2.76729 A22 2.59170 0.00000 0.00000 -0.00004 -0.00004 2.59165 A23 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A24 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A25 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A26 1.54170 0.00000 0.00000 -0.00002 -0.00002 1.54168 A27 1.77576 0.00000 0.00000 0.00003 0.00003 1.77579 A28 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A29 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A30 0.98371 0.00000 0.00000 -0.00007 -0.00007 0.98365 A31 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A32 2.76724 0.00000 0.00000 0.00005 0.00005 2.76729 A33 2.59169 0.00000 0.00000 -0.00004 -0.00004 2.59165 A34 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2.17974 0.00000 0.00000 -0.00014 -0.00014 2.17960 A54 1.41384 0.00000 0.00000 0.00013 0.00013 1.41397 A55 1.49927 0.00000 0.00000 -0.00009 -0.00009 1.49918 A56 0.84320 0.00000 0.00000 -0.00005 -0.00005 0.84316 A57 2.08743 0.00000 0.00000 0.00002 0.00002 2.08744 A58 2.03544 0.00000 0.00000 0.00002 0.00002 2.03547 A59 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A60 2.17138 0.00000 0.00000 0.00009 0.00009 2.17147 A61 1.45416 0.00000 0.00000 -0.00007 -0.00007 1.45409 A62 2.27125 0.00000 0.00000 0.00018 0.00018 2.27142 A63 2.49069 0.00000 0.00000 0.00011 0.00011 2.49080 A64 1.41350 0.00000 0.00000 0.00019 0.00019 1.41369 A65 1.53652 0.00000 0.00000 0.00009 0.00009 1.53661 A66 2.09482 0.00000 0.00000 -0.00009 -0.00009 2.09473 A67 1.87614 0.00000 0.00000 0.00003 0.00003 1.87618 A68 0.91975 0.00000 0.00000 0.00000 0.00000 0.91975 A69 0.83462 0.00000 0.00000 0.00003 0.00003 0.83465 A70 1.59989 0.00000 0.00000 0.00002 0.00002 1.59991 A71 1.29091 0.00000 0.00000 0.00002 0.00002 1.29093 A72 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Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.562365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2017 -DE/DX = 0.0 ! ! R3 R(1,18) 2.8727 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4795 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2017 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8727 -DE/DX = 0.0 ! ! R8 R(2,22) 1.4795 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5582 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0951 -DE/DX = 0.0 ! ! R11 R(6,9) 1.098 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5151 -DE/DX = 0.0 ! ! R13 R(6,20) 2.821 -DE/DX = 0.0 ! ! R14 R(6,21) 2.7705 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0951 -DE/DX = 0.0 ! ! R16 R(7,11) 1.098 -DE/DX = 0.0 ! ! R17 R(7,16) 1.5151 -DE/DX = 0.0 ! ! R18 R(7,22) 2.821 -DE/DX = 0.0 ! ! R19 R(7,23) 2.7705 -DE/DX = 0.0 ! ! R20 R(8,20) 2.8008 -DE/DX = 0.0 ! ! R21 R(10,22) 2.8009 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R23 R(12,14) 1.403 -DE/DX = 0.0 ! ! R24 R(12,16) 1.3913 -DE/DX = 0.0 ! ! R25 R(12,22) 2.8401 -DE/DX = 0.0 ! ! R26 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R27 R(14,18) 1.3913 -DE/DX = 0.0 ! ! R28 R(14,20) 2.8401 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0875 -DE/DX = 0.0 ! ! R30 R(16,22) 2.2683 -DE/DX = 0.0 ! ! R31 R(16,23) 2.509 -DE/DX = 0.0 ! ! R32 R(17,22) 2.6588 -DE/DX = 0.0 ! ! R33 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R34 R(18,20) 2.2683 -DE/DX = 0.0 ! ! R35 R(18,21) 2.509 -DE/DX = 0.0 ! ! R36 R(19,20) 2.6588 -DE/DX = 0.0 ! ! R37 R(20,21) 1.0817 -DE/DX = 0.0 ! ! R38 R(20,22) 1.394 -DE/DX = 0.0 ! ! R39 R(22,23) 1.0817 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.7865 -DE/DX = 0.0 ! ! A2 A(3,1,18) 112.5392 -DE/DX = 0.0 ! ! A3 A(3,1,20) 107.4391 -DE/DX = 0.0 ! ! A4 A(5,1,18) 104.2352 -DE/DX = 0.0 ! ! A5 A(5,1,20) 130.7726 -DE/DX = 0.0 ! ! A6 A(3,2,4) 121.7866 -DE/DX = 0.0 ! ! A7 A(3,2,16) 112.5401 -DE/DX = 0.0 ! ! A8 A(3,2,22) 107.4391 -DE/DX = 0.0 ! ! A9 A(4,2,16) 104.2347 -DE/DX = 0.0 ! ! A10 A(4,2,22) 130.7724 -DE/DX = 0.0 ! ! A11 A(1,3,2) 109.283 -DE/DX = 0.0 ! ! A12 A(7,6,8) 111.1998 -DE/DX = 0.0 ! ! A13 A(7,6,9) 109.3041 -DE/DX = 0.0 ! ! A14 A(7,6,18) 112.7724 -DE/DX = 0.0 ! ! A15 A(7,6,20) 88.3324 -DE/DX = 0.0 ! ! A16 A(7,6,21) 101.7431 -DE/DX = 0.0 ! ! A17 A(8,6,9) 105.6912 -DE/DX = 0.0 ! ! A18 A(8,6,18) 110.5357 -DE/DX = 0.0 ! ! A19 A(8,6,21) 56.3615 -DE/DX = 0.0 ! ! A20 A(9,6,18) 106.9961 -DE/DX = 0.0 ! ! A21 A(9,6,20) 158.5521 -DE/DX = 0.0 ! ! A22 A(9,6,21) 148.4932 -DE/DX = 0.0 ! ! A23 A(6,7,10) 111.1997 -DE/DX = 0.0 ! ! A24 A(6,7,11) 109.304 -DE/DX = 0.0 ! ! A25 A(6,7,16) 112.7724 -DE/DX = 0.0 ! ! A26 A(6,7,22) 88.3327 -DE/DX = 0.0 ! ! A27 A(6,7,23) 101.7436 -DE/DX = 0.0 ! ! A28 A(10,7,11) 105.6914 -DE/DX = 0.0 ! ! A29 A(10,7,16) 110.5357 -DE/DX = 0.0 ! ! A30 A(10,7,23) 56.3625 -DE/DX = 0.0 ! ! A31 A(11,7,16) 106.996 -DE/DX = 0.0 ! ! A32 A(11,7,22) 158.5512 -DE/DX = 0.0 ! ! A33 A(11,7,23) 148.4931 -DE/DX = 0.0 ! ! A34 A(13,12,14) 119.7788 -DE/DX = 0.0 ! ! A35 A(13,12,16) 120.0941 -DE/DX = 0.0 ! ! A36 A(13,12,22) 115.7371 -DE/DX = 0.0 ! ! A37 A(14,12,16) 118.5084 -DE/DX = 0.0 ! ! A38 A(14,12,22) 89.9097 -DE/DX = 0.0 ! ! A39 A(12,14,15) 119.7788 -DE/DX = 0.0 ! ! A40 A(12,14,18) 118.5084 -DE/DX = 0.0 ! ! A41 A(12,14,20) 89.9088 -DE/DX = 0.0 ! ! A42 A(15,14,18) 120.0941 -DE/DX = 0.0 ! ! A43 A(15,14,20) 115.7375 -DE/DX = 0.0 ! ! A44 A(2,16,7) 124.8915 -DE/DX = 0.0 ! ! A45 A(2,16,12) 81.007 -DE/DX = 0.0 ! ! A46 A(2,16,17) 85.9016 -DE/DX = 0.0 ! ! A47 A(2,16,23) 48.3126 -DE/DX = 0.0 ! ! A48 A(7,16,12) 119.6006 -DE/DX = 0.0 ! ! A49 A(7,16,17) 116.6222 -DE/DX = 0.0 ! ! A50 A(12,16,17) 118.9664 -DE/DX = 0.0 ! ! A51 A(12,16,23) 124.4118 -DE/DX = 0.0 ! ! A52 A(17,16,23) 83.3166 -DE/DX = 0.0 ! ! A53 A(1,18,6) 124.89 -DE/DX = 0.0 ! ! A54 A(1,18,14) 81.007 -DE/DX = 0.0 ! ! A55 A(1,18,19) 85.9019 -DE/DX = 0.0 ! ! A56 A(1,18,21) 48.3119 -DE/DX = 0.0 ! ! A57 A(6,18,14) 119.6009 -DE/DX = 0.0 ! ! A58 A(6,18,19) 116.6223 -DE/DX = 0.0 ! ! A59 A(14,18,19) 118.9665 -DE/DX = 0.0 ! ! A60 A(14,18,21) 124.4108 -DE/DX = 0.0 ! ! A61 A(19,18,21) 83.3173 -DE/DX = 0.0 ! ! A62 A(1,20,6) 130.1328 -DE/DX = 0.0 ! ! A63 A(1,20,8) 142.7061 -DE/DX = 0.0 ! ! A64 A(1,20,14) 80.9876 -DE/DX = 0.0 ! ! A65 A(1,20,19) 88.0361 -DE/DX = 0.0 ! ! A66 A(1,20,21) 120.0243 -DE/DX = 0.0 ! ! A67 A(1,20,22) 107.4951 -DE/DX = 0.0 ! ! A68 A(6,20,14) 52.6977 -DE/DX = 0.0 ! ! A69 A(6,20,19) 47.8201 -DE/DX = 0.0 ! ! A70 A(6,20,22) 91.6671 -DE/DX = 0.0 ! ! A71 A(8,20,14) 73.9636 -DE/DX = 0.0 ! ! A72 A(8,20,18) 49.0294 -DE/DX = 0.0 ! ! A73 A(8,20,19) 54.7125 -DE/DX = 0.0 ! ! A74 A(8,20,21) 54.6997 -DE/DX = 0.0 ! ! A75 A(8,20,22) 99.8282 -DE/DX = 0.0 ! ! A76 A(14,20,19) 45.6792 -DE/DX = 0.0 ! ! A77 A(14,20,21) 118.5879 -DE/DX = 0.0 ! ! A78 A(14,20,22) 90.0902 -DE/DX = 0.0 ! ! A79 A(18,20,22) 107.1406 -DE/DX = 0.0 ! ! A80 A(19,20,21) 75.9482 -DE/DX = 0.0 ! ! A81 A(19,20,22) 130.9674 -DE/DX = 0.0 ! ! A82 A(21,20,22) 126.6685 -DE/DX = 0.0 ! ! A83 A(2,22,7) 130.1329 -DE/DX = 0.0 ! ! A84 A(2,22,10) 142.7063 -DE/DX = 0.0 ! ! A85 A(2,22,12) 80.9873 -DE/DX = 0.0 ! ! A86 A(2,22,17) 88.036 -DE/DX = 0.0 ! ! A87 A(2,22,20) 107.495 -DE/DX = 0.0 ! ! A88 A(2,22,23) 120.0241 -DE/DX = 0.0 ! ! A89 A(7,22,12) 52.6981 -DE/DX = 0.0 ! ! A90 A(7,22,17) 47.8205 -DE/DX = 0.0 ! ! A91 A(7,22,20) 91.6678 -DE/DX = 0.0 ! ! A92 A(10,22,12) 73.964 -DE/DX = 0.0 ! ! A93 A(10,22,16) 49.0296 -DE/DX = 0.0 ! ! A94 A(10,22,17) 54.7128 -DE/DX = 0.0 ! ! A95 A(10,22,20) 99.8285 -DE/DX = 0.0 ! ! A96 A(10,22,23) 54.7001 -DE/DX = 0.0 ! ! A97 A(12,22,17) 45.6797 -DE/DX = 0.0 ! ! A98 A(12,22,20) 90.0913 -DE/DX = 0.0 ! ! A99 A(12,22,23) 118.5883 -DE/DX = 0.0 ! ! A100 A(16,22,20) 107.1418 -DE/DX = 0.0 ! ! A101 A(17,22,20) 130.969 -DE/DX = 0.0 ! ! A102 A(17,22,23) 75.9479 -DE/DX = 0.0 ! ! A103 A(20,22,23) 126.6681 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 171.2723 -DE/DX = 0.0 ! ! D2 D(18,1,3,2) -63.9495 -DE/DX = 0.0 ! ! D3 D(20,1,3,2) -9.1696 -DE/DX = 0.0 ! ! D4 D(3,1,18,6) 89.5743 -DE/DX = 0.0 ! ! D5 D(3,1,18,14) -30.3815 -DE/DX = 0.0 ! ! D6 D(3,1,18,19) -150.575 -DE/DX = 0.0 ! ! D7 D(3,1,18,21) 124.7279 -DE/DX = 0.0 ! ! D8 D(5,1,18,6) -136.5043 -DE/DX = 0.0 ! ! D9 D(5,1,18,14) 103.5399 -DE/DX = 0.0 ! ! D10 D(5,1,18,19) -16.6536 -DE/DX = 0.0 ! ! D11 D(5,1,18,21) -101.3507 -DE/DX = 0.0 ! ! D12 D(3,1,20,6) -102.2476 -DE/DX = 0.0 ! ! D13 D(3,1,20,8) -129.6244 -DE/DX = 0.0 ! ! D14 D(3,1,20,14) -81.6816 -DE/DX = 0.0 ! ! D15 D(3,1,20,19) -127.0629 -DE/DX = 0.0 ! ! D16 D(3,1,20,21) 160.4194 -DE/DX = 0.0 ! ! D17 D(3,1,20,22) 5.5486 -DE/DX = 0.0 ! ! D18 D(5,1,20,6) 77.2564 -DE/DX = 0.0 ! ! D19 D(5,1,20,8) 49.8796 -DE/DX = 0.0 ! ! D20 D(5,1,20,14) 97.8224 -DE/DX = 0.0 ! ! D21 D(5,1,20,19) 52.4411 -DE/DX = 0.0 ! ! D22 D(5,1,20,21) -20.0766 -DE/DX = 0.0 ! ! D23 D(5,1,20,22) -174.9474 -DE/DX = 0.0 ! ! D24 D(4,2,3,1) -171.2723 -DE/DX = 0.0 ! ! D25 D(16,2,3,1) 63.9492 -DE/DX = 0.0 ! ! D26 D(22,2,3,1) 9.1696 -DE/DX = 0.0 ! ! D27 D(3,2,16,7) -89.5729 -DE/DX = 0.0 ! ! D28 D(3,2,16,12) 30.3828 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) 150.5763 -DE/DX = 0.0 ! ! D30 D(3,2,16,23) -124.7273 -DE/DX = 0.0 ! ! D31 D(4,2,16,7) 136.5052 -DE/DX = 0.0 ! ! D32 D(4,2,16,12) -103.539 -DE/DX = 0.0 ! ! D33 D(4,2,16,17) 16.6544 -DE/DX = 0.0 ! ! D34 D(4,2,16,23) 101.3509 -DE/DX = 0.0 ! ! D35 D(3,2,22,7) 102.2484 -DE/DX = 0.0 ! ! D36 D(3,2,22,10) 129.6251 -DE/DX = 0.0 ! ! D37 D(3,2,22,12) 81.6826 -DE/DX = 0.0 ! ! D38 D(3,2,22,17) 127.0644 -DE/DX = 0.0 ! ! D39 D(3,2,22,20) -5.5488 -DE/DX = 0.0 ! ! D40 D(3,2,22,23) -160.4182 -DE/DX = 0.0 ! ! D41 D(4,2,22,7) -77.2556 -DE/DX = 0.0 ! ! D42 D(4,2,22,10) -49.8788 -DE/DX = 0.0 ! ! D43 D(4,2,22,12) -97.8213 -DE/DX = 0.0 ! ! D44 D(4,2,22,17) -52.4395 -DE/DX = 0.0 ! ! D45 D(4,2,22,20) 174.9473 -DE/DX = 0.0 ! ! D46 D(4,2,22,23) 20.0779 -DE/DX = 0.0 ! ! D47 D(8,6,7,10) 0.001 -DE/DX = 0.0 ! ! D48 D(8,6,7,11) 116.311 -DE/DX = 0.0 ! ! D49 D(8,6,7,16) -124.8111 -DE/DX = 0.0 ! ! D50 D(8,6,7,22) -76.1581 -DE/DX = 0.0 ! ! D51 D(8,6,7,23) -58.2489 -DE/DX = 0.0 ! ! D52 D(9,6,7,10) -116.3089 -DE/DX = 0.0 ! ! D53 D(9,6,7,11) 0.0011 -DE/DX = 0.0 ! ! D54 D(9,6,7,16) 118.879 -DE/DX = 0.0 ! ! D55 D(9,6,7,22) 167.532 -DE/DX = 0.0 ! ! D56 D(9,6,7,23) -174.5588 -DE/DX = 0.0 ! ! D57 D(18,6,7,10) 124.8131 -DE/DX = 0.0 ! ! D58 D(18,6,7,11) -118.8769 -DE/DX = 0.0 ! ! D59 D(18,6,7,16) 0.001 -DE/DX = 0.0 ! ! D60 D(18,6,7,22) 48.6539 -DE/DX = 0.0 ! ! D61 D(18,6,7,23) 66.5632 -DE/DX = 0.0 ! ! D62 D(20,6,7,10) 76.1589 -DE/DX = 0.0 ! ! D63 D(20,6,7,11) -167.531 -DE/DX = 0.0 ! ! D64 D(20,6,7,16) -48.6532 -DE/DX = 0.0 ! ! D65 D(20,6,7,22) -0.0002 -DE/DX = 0.0 ! ! D66 D(20,6,7,23) 17.9091 -DE/DX = 0.0 ! ! D67 D(21,6,7,10) 58.2497 -DE/DX = 0.0 ! ! D68 D(21,6,7,11) 174.5597 -DE/DX = 0.0 ! ! D69 D(21,6,7,16) -66.5624 -DE/DX = 0.0 ! ! D70 D(21,6,7,22) -17.9094 -DE/DX = 0.0 ! ! D71 D(21,6,7,23) -0.0001 -DE/DX = 0.0 ! ! D72 D(7,6,18,1) -66.6883 -DE/DX = 0.0 ! ! D73 D(7,6,18,14) 33.5062 -DE/DX = 0.0 ! ! D74 D(7,6,18,19) -171.2895 -DE/DX = 0.0 ! ! D75 D(8,6,18,1) 58.4854 -DE/DX = 0.0 ! ! D76 D(8,6,18,14) 158.6799 -DE/DX = 0.0 ! ! D77 D(8,6,18,19) -46.1157 -DE/DX = 0.0 ! ! D78 D(9,6,18,1) 173.0987 -DE/DX = 0.0 ! ! D79 D(9,6,18,14) -86.7068 -DE/DX = 0.0 ! ! D80 D(9,6,18,19) 68.4976 -DE/DX = 0.0 ! ! D81 D(7,6,20,1) 114.7029 -DE/DX = 0.0 ! ! D82 D(7,6,20,14) 88.8433 -DE/DX = 0.0 ! ! D83 D(7,6,20,19) 149.1764 -DE/DX = 0.0 ! ! D84 D(7,6,20,22) 0.0004 -DE/DX = 0.0 ! ! D85 D(9,6,20,1) -31.4327 -DE/DX = 0.0 ! ! D86 D(9,6,20,14) -57.2923 -DE/DX = 0.0 ! ! D87 D(9,6,20,19) 3.0408 -DE/DX = 0.0 ! ! D88 D(9,6,20,22) -146.1352 -DE/DX = 0.0 ! ! D89 D(6,7,16,2) 66.6876 -DE/DX = 0.0 ! ! D90 D(6,7,16,12) -33.5078 -DE/DX = 0.0 ! ! D91 D(6,7,16,17) 171.2893 -DE/DX = 0.0 ! ! D92 D(10,7,16,2) -58.4861 -DE/DX = 0.0 ! ! D93 D(10,7,16,12) -158.6815 -DE/DX = 0.0 ! ! D94 D(10,7,16,17) 46.1156 -DE/DX = 0.0 ! ! D95 D(11,7,16,2) -173.0996 -DE/DX = 0.0 ! ! D96 D(11,7,16,12) 86.705 -DE/DX = 0.0 ! ! D97 D(11,7,16,17) -68.4979 -DE/DX = 0.0 ! ! D98 D(6,7,22,2) -114.7026 -DE/DX = 0.0 ! ! D99 D(6,7,22,12) -88.8434 -DE/DX = 0.0 ! ! D100 D(6,7,22,17) -149.177 -DE/DX = 0.0 ! ! D101 D(6,7,22,20) 0.0004 -DE/DX = 0.0 ! ! D102 D(11,7,22,2) 31.4305 -DE/DX = 0.0 ! ! D103 D(11,7,22,12) 57.2897 -DE/DX = 0.0 ! ! D104 D(11,7,22,17) -3.0438 -DE/DX = 0.0 ! ! D105 D(11,7,22,20) 146.1335 -DE/DX = 0.0 ! ! D106 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D107 D(13,12,14,18) -165.5163 -DE/DX = 0.0 ! ! D108 D(13,12,14,20) -119.9607 -DE/DX = 0.0 ! ! D109 D(16,12,14,15) 165.5161 -DE/DX = 0.0 ! ! D110 D(16,12,14,18) -0.0002 -DE/DX = 0.0 ! ! D111 D(16,12,14,20) 45.5555 -DE/DX = 0.0 ! ! D112 D(22,12,14,15) 119.9608 -DE/DX = 0.0 ! ! D113 D(22,12,14,18) -45.5555 -DE/DX = 0.0 ! ! D114 D(22,12,14,20) 0.0001 -DE/DX = 0.0 ! ! D115 D(13,12,16,2) 75.6854 -DE/DX = 0.0 ! ! D116 D(13,12,16,7) -159.1332 -DE/DX = 0.0 ! ! D117 D(13,12,16,17) -4.5089 -DE/DX = 0.0 ! ! D118 D(13,12,16,23) 98.0794 -DE/DX = 0.0 ! ! D119 D(14,12,16,2) -89.7838 -DE/DX = 0.0 ! ! D120 D(14,12,16,7) 35.3976 -DE/DX = 0.0 ! ! D121 D(14,12,16,17) -169.9781 -DE/DX = 0.0 ! ! D122 D(14,12,16,23) -67.3897 -DE/DX = 0.0 ! ! D123 D(13,12,22,2) 15.7015 -DE/DX = 0.0 ! ! D124 D(13,12,22,7) -144.5656 -DE/DX = 0.0 ! ! D125 D(13,12,22,10) -136.3888 -DE/DX = 0.0 ! ! D126 D(13,12,22,17) -80.4058 -DE/DX = 0.0 ! ! D127 D(13,12,22,20) 123.4072 -DE/DX = 0.0 ! ! D128 D(13,12,22,23) -103.6736 -DE/DX = 0.0 ! ! D129 D(14,12,22,2) -107.706 -DE/DX = 0.0 ! ! D130 D(14,12,22,7) 92.027 -DE/DX = 0.0 ! ! D131 D(14,12,22,10) 100.2037 -DE/DX = 0.0 ! ! D132 D(14,12,22,17) 156.1867 -DE/DX = 0.0 ! ! D133 D(14,12,22,20) -0.0002 -DE/DX = 0.0 ! ! D134 D(14,12,22,23) 132.9189 -DE/DX = 0.0 ! ! D135 D(12,14,18,1) 89.7828 -DE/DX = 0.0 ! ! D136 D(12,14,18,6) -35.3969 -DE/DX = 0.0 ! ! D137 D(12,14,18,19) 169.9773 -DE/DX = 0.0 ! ! D138 D(12,14,18,21) 67.3886 -DE/DX = 0.0 ! ! D139 D(15,14,18,1) -75.6865 -DE/DX = 0.0 ! ! D140 D(15,14,18,6) 159.1338 -DE/DX = 0.0 ! ! D141 D(15,14,18,19) 4.508 -DE/DX = 0.0 ! ! D142 D(15,14,18,21) -98.0807 -DE/DX = 0.0 ! ! D143 D(12,14,20,1) 107.7058 -DE/DX = 0.0 ! ! D144 D(12,14,20,6) -92.0275 -DE/DX = 0.0 ! ! D145 D(12,14,20,8) -100.2043 -DE/DX = 0.0 ! ! D146 D(12,14,20,19) -156.187 -DE/DX = 0.0 ! ! D147 D(12,14,20,21) -132.9187 -DE/DX = 0.0 ! ! D148 D(12,14,20,22) -0.0002 -DE/DX = 0.0 ! ! D149 D(15,14,20,1) -15.7013 -DE/DX = 0.0 ! ! D150 D(15,14,20,6) 144.5655 -DE/DX = 0.0 ! ! D151 D(15,14,20,8) 136.3887 -DE/DX = 0.0 ! ! D152 D(15,14,20,19) 80.406 -DE/DX = 0.0 ! ! D153 D(15,14,20,21) 103.6742 -DE/DX = 0.0 ! ! D154 D(15,14,20,22) -123.4073 -DE/DX = 0.0 ! ! D155 D(22,16,23,7) 115.4477 -DE/DX = 0.0 ! ! D156 D(20,18,21,6) -115.4479 -DE/DX = 0.0 ! ! D157 D(1,20,22,2) 0.0001 -DE/DX = 0.0 ! ! D158 D(1,20,22,7) -133.2581 -DE/DX = 0.0 ! ! D159 D(1,20,22,10) -154.3103 -DE/DX = 0.0 ! ! D160 D(1,20,22,12) -80.5753 -DE/DX = 0.0 ! ! D161 D(1,20,22,16) -104.3213 -DE/DX = 0.0 ! ! D162 D(1,20,22,17) -103.0682 -DE/DX = 0.0 ! ! D163 D(1,20,22,23) 152.7154 -DE/DX = 0.0 ! ! D164 D(6,20,22,2) 133.258 -DE/DX = 0.0 ! ! D165 D(6,20,22,7) -0.0002 -DE/DX = 0.0 ! ! D166 D(6,20,22,10) -21.0523 -DE/DX = 0.0 ! ! D167 D(6,20,22,12) 52.6826 -DE/DX = 0.0 ! ! D168 D(6,20,22,16) 28.9366 -DE/DX = 0.0 ! ! D169 D(6,20,22,17) 30.1897 -DE/DX = 0.0 ! ! D170 D(6,20,22,23) -74.0267 -DE/DX = 0.0 ! ! D171 D(8,20,22,2) 154.3099 -DE/DX = 0.0 ! ! D172 D(8,20,22,7) 21.0517 -DE/DX = 0.0 ! ! D173 D(8,20,22,10) -0.0004 -DE/DX = 0.0 ! ! D174 D(8,20,22,12) 73.7345 -DE/DX = 0.0 ! ! D175 D(8,20,22,16) 49.9885 -DE/DX = 0.0 ! ! D176 D(8,20,22,17) 51.2416 -DE/DX = 0.0 ! ! D177 D(8,20,22,23) -52.9748 -DE/DX = 0.0 ! ! D178 D(14,20,22,2) 80.5755 -DE/DX = 0.0 ! ! D179 D(14,20,22,7) -52.6827 -DE/DX = 0.0 ! ! D180 D(14,20,22,10) -73.7348 -DE/DX = 0.0 ! ! D181 D(14,20,22,12) 0.0001 -DE/DX = 0.0 ! ! D182 D(14,20,22,16) -23.7459 -DE/DX = 0.0 ! ! D183 D(14,20,22,17) -22.4928 -DE/DX = 0.0 ! ! D184 D(14,20,22,23) -126.7092 -DE/DX = 0.0 ! ! D185 D(18,20,22,2) 104.3212 -DE/DX = 0.0 ! ! D186 D(18,20,22,7) -28.9371 -DE/DX = 0.0 ! ! D187 D(18,20,22,10) -49.9892 -DE/DX = 0.0 ! ! D188 D(18,20,22,12) 23.7458 -DE/DX = 0.0 ! ! D189 D(18,20,22,16) -0.0002 -DE/DX = 0.0 ! ! D190 D(18,20,22,17) 1.2529 -DE/DX = 0.0 ! ! D191 D(18,20,22,23) -102.9636 -DE/DX = 0.0 ! ! D192 D(19,20,22,2) 103.0678 -DE/DX = 0.0 ! ! D193 D(19,20,22,7) -30.1905 -DE/DX = 0.0 ! ! D194 D(19,20,22,10) -51.2426 -DE/DX = 0.0 ! ! D195 D(19,20,22,12) 22.4924 -DE/DX = 0.0 ! ! D196 D(19,20,22,16) -1.2536 -DE/DX = 0.0 ! ! D197 D(19,20,22,17) -0.0005 -DE/DX = 0.0 ! ! D198 D(19,20,22,23) -104.217 -DE/DX = 0.0 ! ! D199 D(21,20,22,2) -152.7166 -DE/DX = 0.0 ! ! D200 D(21,20,22,7) 74.0252 -DE/DX = 0.0 ! ! D201 D(21,20,22,10) 52.973 -DE/DX = 0.0 ! ! D202 D(21,20,22,12) 126.708 -DE/DX = 0.0 ! ! D203 D(21,20,22,16) 102.962 -DE/DX = 0.0 ! ! D204 D(21,20,22,17) 104.2151 -DE/DX = 0.0 ! ! 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 8 minutes 49.0 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:41:22 2013.