Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74645/Gau-7141.inp -scrdir=/home/scan-user-1/run/74645/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7142. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4029518.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 1.9672 -0.00034 0.3928 C 0.38609 0.6866 -1.14215 C 0.38575 -0.68651 -1.14227 H 0.07612 1.32078 -1.93733 H 0.07584 -1.32018 -1.9379 C 1.43827 1.14429 -0.20504 C 1.43765 -1.1447 -0.20514 O 1.81679 -2.23936 0.07209 O 1.81797 2.23876 0.07214 C -2.29768 0.69958 -0.65428 C -1.37227 1.36314 0.10762 C -0.94112 0.77904 1.44167 C -0.94183 -0.77978 1.4412 C -1.37314 -1.3626 0.10662 C -2.29808 -0.69801 -0.65481 H -2.85198 1.22645 -1.40715 H -1.24233 2.42315 -0.00603 H 0.01117 1.17679 1.75647 H 0.01008 -1.17872 1.7558 H -1.2438 -2.42261 -0.00777 H -2.85262 -1.22398 -1.40813 H -1.67061 -1.12417 2.16715 H -1.66929 1.12379 2.16806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,18) 2.6592 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.6602 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3731 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0633 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4815 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.7278 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.2609 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.9062 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.6378 calculate D2E/DX2 analytically ! ! R12 R(3,5) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4814 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.9061 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.2606 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.7278 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.6375 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.7689 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.5063 calculate D2E/DX2 analytically ! ! R20 R(5,14) 2.5063 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.7693 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.8363 calculate D2E/DX2 analytically ! ! R24 R(6,12) 2.9166 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.4259 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.1912 calculate D2E/DX2 analytically ! ! R27 R(7,13) 2.9164 calculate D2E/DX2 analytically ! ! R28 R(7,14) 2.8364 calculate D2E/DX2 analytically ! ! R29 R(7,19) 2.4258 calculate D2E/DX2 analytically ! ! R30 R(8,19) 2.6878 calculate D2E/DX2 analytically ! ! R31 R(9,18) 2.6887 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.3701 calculate D2E/DX2 analytically ! ! R33 R(10,15) 1.3976 calculate D2E/DX2 analytically ! ! R34 R(10,16) 1.0731 calculate D2E/DX2 analytically ! ! R35 R(11,12) 1.5188 calculate D2E/DX2 analytically ! ! R36 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R37 R(12,13) 1.5588 calculate D2E/DX2 analytically ! ! R38 R(12,18) 1.079 calculate D2E/DX2 analytically ! ! R39 R(12,23) 1.0848 calculate D2E/DX2 analytically ! ! R40 R(13,14) 1.5188 calculate D2E/DX2 analytically ! ! R41 R(13,19) 1.079 calculate D2E/DX2 analytically ! ! R42 R(13,22) 1.0848 calculate D2E/DX2 analytically ! ! R43 R(14,15) 1.37 calculate D2E/DX2 analytically ! ! R44 R(14,20) 1.074 calculate D2E/DX2 analytically ! ! R45 R(15,21) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.1956 calculate D2E/DX2 analytically ! ! A2 A(6,1,19) 107.6971 calculate D2E/DX2 analytically ! ! A3 A(7,1,18) 107.6736 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 52.5674 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 126.6058 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 108.0091 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 90.2597 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 107.4032 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 91.8204 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 131.1636 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 119.725 calculate D2E/DX2 analytically ! ! A12 A(4,2,12) 120.8496 calculate D2E/DX2 analytically ! ! A13 A(4,2,17) 75.4922 calculate D2E/DX2 analytically ! ! A14 A(6,2,10) 125.7437 calculate D2E/DX2 analytically ! ! A15 A(6,2,17) 87.8573 calculate D2E/DX2 analytically ! ! A16 A(10,2,12) 52.5209 calculate D2E/DX2 analytically ! ! A17 A(10,2,17) 46.5646 calculate D2E/DX2 analytically ! ! A18 A(12,2,17) 46.7026 calculate D2E/DX2 analytically ! ! A19 A(2,3,5) 126.5892 calculate D2E/DX2 analytically ! ! A20 A(2,3,7) 108.0031 calculate D2E/DX2 analytically ! ! A21 A(2,3,13) 91.8415 calculate D2E/DX2 analytically ! ! A22 A(2,3,14) 107.4106 calculate D2E/DX2 analytically ! ! A23 A(2,3,15) 90.2545 calculate D2E/DX2 analytically ! ! A24 A(2,3,20) 131.1739 calculate D2E/DX2 analytically ! ! A25 A(5,3,7) 119.734 calculate D2E/DX2 analytically ! ! A26 A(5,3,13) 120.8584 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 75.4938 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 125.7516 calculate D2E/DX2 analytically ! ! A29 A(7,3,20) 87.8802 calculate D2E/DX2 analytically ! ! A30 A(13,3,15) 52.5215 calculate D2E/DX2 analytically ! ! A31 A(13,3,20) 46.7055 calculate D2E/DX2 analytically ! ! A32 A(15,3,20) 46.5658 calculate D2E/DX2 analytically ! ! A33 A(1,6,2) 106.6656 calculate D2E/DX2 analytically ! ! A34 A(1,6,9) 122.2185 calculate D2E/DX2 analytically ! ! A35 A(1,6,11) 113.0573 calculate D2E/DX2 analytically ! ! A36 A(1,6,12) 87.9724 calculate D2E/DX2 analytically ! ! A37 A(2,6,9) 131.1061 calculate D2E/DX2 analytically ! ! A38 A(2,6,18) 95.6123 calculate D2E/DX2 analytically ! ! A39 A(9,6,11) 102.6691 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 104.1073 calculate D2E/DX2 analytically ! ! A41 A(11,6,18) 47.6948 calculate D2E/DX2 analytically ! ! A42 A(1,7,3) 106.6696 calculate D2E/DX2 analytically ! ! A43 A(1,7,8) 122.2136 calculate D2E/DX2 analytically ! ! A44 A(1,7,13) 88.0012 calculate D2E/DX2 analytically ! ! A45 A(1,7,14) 113.075 calculate D2E/DX2 analytically ! ! A46 A(3,7,8) 131.107 calculate D2E/DX2 analytically ! ! A47 A(3,7,19) 95.6144 calculate D2E/DX2 analytically ! ! A48 A(8,7,13) 104.0815 calculate D2E/DX2 analytically ! ! A49 A(8,7,14) 102.6645 calculate D2E/DX2 analytically ! ! A50 A(14,7,19) 47.6922 calculate D2E/DX2 analytically ! ! A51 A(2,10,15) 89.7397 calculate D2E/DX2 analytically ! ! A52 A(2,10,16) 112.6465 calculate D2E/DX2 analytically ! ! A53 A(4,10,15) 102.9685 calculate D2E/DX2 analytically ! ! A54 A(4,10,16) 90.4347 calculate D2E/DX2 analytically ! ! A55 A(11,10,15) 118.9942 calculate D2E/DX2 analytically ! ! A56 A(11,10,16) 120.0807 calculate D2E/DX2 analytically ! ! A57 A(15,10,16) 119.376 calculate D2E/DX2 analytically ! ! A58 A(4,11,6) 48.4024 calculate D2E/DX2 analytically ! ! A59 A(4,11,12) 123.1017 calculate D2E/DX2 analytically ! ! A60 A(4,11,17) 81.9765 calculate D2E/DX2 analytically ! ! A61 A(6,11,10) 124.7935 calculate D2E/DX2 analytically ! ! A62 A(6,11,17) 86.8242 calculate D2E/DX2 analytically ! ! A63 A(10,11,12) 119.5989 calculate D2E/DX2 analytically ! ! A64 A(10,11,17) 120.0592 calculate D2E/DX2 analytically ! ! A65 A(12,11,17) 115.9876 calculate D2E/DX2 analytically ! ! A66 A(2,12,13) 88.1739 calculate D2E/DX2 analytically ! ! A67 A(2,12,18) 82.4181 calculate D2E/DX2 analytically ! ! A68 A(2,12,23) 155.783 calculate D2E/DX2 analytically ! ! A69 A(6,12,13) 97.2059 calculate D2E/DX2 analytically ! ! A70 A(6,12,23) 152.3618 calculate D2E/DX2 analytically ! ! A71 A(11,12,13) 112.5931 calculate D2E/DX2 analytically ! ! A72 A(11,12,18) 111.4102 calculate D2E/DX2 analytically ! ! A73 A(11,12,23) 105.9852 calculate D2E/DX2 analytically ! ! A74 A(13,12,18) 111.6625 calculate D2E/DX2 analytically ! ! A75 A(13,12,23) 108.5243 calculate D2E/DX2 analytically ! ! A76 A(18,12,23) 106.2561 calculate D2E/DX2 analytically ! ! A77 A(3,13,12) 88.1641 calculate D2E/DX2 analytically ! ! A78 A(3,13,19) 82.4172 calculate D2E/DX2 analytically ! ! A79 A(3,13,22) 155.7858 calculate D2E/DX2 analytically ! ! A80 A(7,13,12) 97.1764 calculate D2E/DX2 analytically ! ! A81 A(7,13,22) 152.3985 calculate D2E/DX2 analytically ! ! A82 A(12,13,14) 112.5897 calculate D2E/DX2 analytically ! ! A83 A(12,13,19) 111.6686 calculate D2E/DX2 analytically ! ! A84 A(12,13,22) 108.5167 calculate D2E/DX2 analytically ! ! A85 A(14,13,19) 111.3978 calculate D2E/DX2 analytically ! ! A86 A(14,13,22) 105.9876 calculate D2E/DX2 analytically ! ! A87 A(19,13,22) 106.272 calculate D2E/DX2 analytically ! ! A88 A(5,14,7) 48.4034 calculate D2E/DX2 analytically ! ! A89 A(5,14,13) 123.102 calculate D2E/DX2 analytically ! ! A90 A(5,14,20) 81.9633 calculate D2E/DX2 analytically ! ! A91 A(7,14,15) 124.7969 calculate D2E/DX2 analytically ! ! A92 A(7,14,20) 86.8338 calculate D2E/DX2 analytically ! ! A93 A(13,14,15) 119.5993 calculate D2E/DX2 analytically ! ! A94 A(13,14,20) 115.9847 calculate D2E/DX2 analytically ! ! A95 A(15,14,20) 120.0596 calculate D2E/DX2 analytically ! ! A96 A(3,15,10) 89.7462 calculate D2E/DX2 analytically ! ! A97 A(3,15,21) 112.6463 calculate D2E/DX2 analytically ! ! A98 A(5,15,10) 102.9794 calculate D2E/DX2 analytically ! ! A99 A(5,15,21) 90.4359 calculate D2E/DX2 analytically ! ! A100 A(10,15,14) 118.9922 calculate D2E/DX2 analytically ! ! A101 A(10,15,21) 119.3759 calculate D2E/DX2 analytically ! ! A102 A(14,15,21) 120.0826 calculate D2E/DX2 analytically ! ! A103 A(1,18,9) 50.1556 calculate D2E/DX2 analytically ! ! A104 A(1,18,12) 109.6582 calculate D2E/DX2 analytically ! ! A105 A(9,18,12) 123.7748 calculate D2E/DX2 analytically ! ! A106 A(1,19,8) 50.1556 calculate D2E/DX2 analytically ! ! A107 A(1,19,13) 109.6263 calculate D2E/DX2 analytically ! ! A108 A(8,19,13) 123.799 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) 6.7429 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) -174.2819 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,11) 62.352 calculate D2E/DX2 analytically ! ! D4 D(7,1,6,12) 80.2935 calculate D2E/DX2 analytically ! ! D5 D(19,1,6,2) -62.4274 calculate D2E/DX2 analytically ! ! D6 D(19,1,6,9) 116.5478 calculate D2E/DX2 analytically ! ! D7 D(19,1,6,11) -6.8183 calculate D2E/DX2 analytically ! ! D8 D(19,1,6,12) 11.1232 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,3) -6.7407 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,8) 174.2864 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -80.3018 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,14) -62.3406 calculate D2E/DX2 analytically ! ! D13 D(18,1,7,3) 62.4693 calculate D2E/DX2 analytically ! ! D14 D(18,1,7,8) -116.5036 calculate D2E/DX2 analytically ! ! D15 D(18,1,7,13) -11.0918 calculate D2E/DX2 analytically ! ! D16 D(18,1,7,14) 6.8694 calculate D2E/DX2 analytically ! ! D17 D(7,1,18,9) -133.6535 calculate D2E/DX2 analytically ! ! D18 D(7,1,18,12) -15.5685 calculate D2E/DX2 analytically ! ! D19 D(19,1,18,9) -170.2522 calculate D2E/DX2 analytically ! ! D20 D(19,1,18,12) -52.1673 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,8) 133.6475 calculate D2E/DX2 analytically ! ! D22 D(6,1,19,13) 15.507 calculate D2E/DX2 analytically ! ! D23 D(18,1,19,8) 170.2915 calculate D2E/DX2 analytically ! ! D24 D(18,1,19,13) 52.1509 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,5) 0.0314 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,7) 153.0004 calculate D2E/DX2 analytically ! ! D27 D(4,2,3,13) -131.4982 calculate D2E/DX2 analytically ! ! D28 D(4,2,3,14) -104.0753 calculate D2E/DX2 analytically ! ! D29 D(4,2,3,15) -78.9895 calculate D2E/DX2 analytically ! ! D30 D(4,2,3,20) -103.5514 calculate D2E/DX2 analytically ! ! D31 D(6,2,3,5) -152.9649 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) 0.0041 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,13) 75.5056 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,14) 102.9284 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,15) 128.0143 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,20) 103.4523 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,5) 79.0298 calculate D2E/DX2 analytically ! ! D38 D(10,2,3,7) -128.0012 calculate D2E/DX2 analytically ! ! D39 D(10,2,3,13) -52.4998 calculate D2E/DX2 analytically ! ! D40 D(10,2,3,14) -25.0769 calculate D2E/DX2 analytically ! ! D41 D(10,2,3,15) 0.0089 calculate D2E/DX2 analytically ! ! D42 D(10,2,3,20) -24.553 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,5) 104.1267 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,7) -102.9042 calculate D2E/DX2 analytically ! ! D45 D(11,2,3,13) -27.4028 calculate D2E/DX2 analytically ! ! D46 D(11,2,3,14) 0.02 calculate D2E/DX2 analytically ! ! D47 D(11,2,3,15) 25.1059 calculate D2E/DX2 analytically ! ! D48 D(11,2,3,20) 0.5439 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,5) 131.5385 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,7) -75.4925 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,13) 0.0089 calculate D2E/DX2 analytically ! ! D52 D(12,2,3,14) 27.4318 calculate D2E/DX2 analytically ! ! D53 D(12,2,3,15) 52.5176 calculate D2E/DX2 analytically ! ! D54 D(12,2,3,20) 27.9557 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,5) 103.6195 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,7) -103.4115 calculate D2E/DX2 analytically ! ! D57 D(17,2,3,13) -27.9101 calculate D2E/DX2 analytically ! ! D58 D(17,2,3,14) -0.4872 calculate D2E/DX2 analytically ! ! D59 D(17,2,3,15) 24.5986 calculate D2E/DX2 analytically ! ! D60 D(17,2,3,20) 0.0367 calculate D2E/DX2 analytically ! ! D61 D(3,2,6,1) -4.0536 calculate D2E/DX2 analytically ! ! D62 D(3,2,6,9) 177.097 calculate D2E/DX2 analytically ! ! D63 D(3,2,6,18) -88.9759 calculate D2E/DX2 analytically ! ! D64 D(4,2,6,1) -159.2368 calculate D2E/DX2 analytically ! ! D65 D(4,2,6,9) 21.9138 calculate D2E/DX2 analytically ! ! D66 D(4,2,6,18) 115.8409 calculate D2E/DX2 analytically ! ! D67 D(10,2,6,1) 99.8242 calculate D2E/DX2 analytically ! ! D68 D(10,2,6,9) -79.0251 calculate D2E/DX2 analytically ! ! D69 D(10,2,6,18) 14.9019 calculate D2E/DX2 analytically ! ! D70 D(17,2,6,1) 128.8245 calculate D2E/DX2 analytically ! ! D71 D(17,2,6,9) -50.0249 calculate D2E/DX2 analytically ! ! D72 D(17,2,6,18) 43.9022 calculate D2E/DX2 analytically ! ! D73 D(3,2,10,15) -0.0175 calculate D2E/DX2 analytically ! ! D74 D(3,2,10,16) -121.9979 calculate D2E/DX2 analytically ! ! D75 D(6,2,10,15) -112.6106 calculate D2E/DX2 analytically ! ! D76 D(6,2,10,16) 125.4089 calculate D2E/DX2 analytically ! ! D77 D(12,2,10,15) -92.1124 calculate D2E/DX2 analytically ! ! D78 D(12,2,10,16) 145.9071 calculate D2E/DX2 analytically ! ! D79 D(17,2,10,15) -154.4606 calculate D2E/DX2 analytically ! ! D80 D(17,2,10,16) 83.559 calculate D2E/DX2 analytically ! ! D81 D(3,2,12,13) -0.0166 calculate D2E/DX2 analytically ! ! D82 D(3,2,12,18) 112.1206 calculate D2E/DX2 analytically ! ! D83 D(3,2,12,23) -134.7684 calculate D2E/DX2 analytically ! ! D84 D(4,2,12,13) 135.5375 calculate D2E/DX2 analytically ! ! D85 D(4,2,12,18) -112.3253 calculate D2E/DX2 analytically ! ! D86 D(4,2,12,23) 0.7857 calculate D2E/DX2 analytically ! ! D87 D(10,2,12,13) 88.9144 calculate D2E/DX2 analytically ! ! D88 D(10,2,12,18) -158.9484 calculate D2E/DX2 analytically ! ! D89 D(10,2,12,23) -45.8374 calculate D2E/DX2 analytically ! ! D90 D(17,2,12,13) 151.0151 calculate D2E/DX2 analytically ! ! D91 D(17,2,12,18) -96.8477 calculate D2E/DX2 analytically ! ! D92 D(17,2,12,23) 16.2633 calculate D2E/DX2 analytically ! ! D93 D(2,3,7,1) 4.0467 calculate D2E/DX2 analytically ! ! D94 D(2,3,7,8) -177.1067 calculate D2E/DX2 analytically ! ! D95 D(2,3,7,19) 89.0231 calculate D2E/DX2 analytically ! ! D96 D(5,3,7,1) 159.197 calculate D2E/DX2 analytically ! ! D97 D(5,3,7,8) -21.9564 calculate D2E/DX2 analytically ! ! D98 D(5,3,7,19) -115.8266 calculate D2E/DX2 analytically ! ! D99 D(15,3,7,1) -99.8233 calculate D2E/DX2 analytically ! ! D100 D(15,3,7,8) 79.0233 calculate D2E/DX2 analytically ! ! D101 D(15,3,7,19) -14.8469 calculate D2E/DX2 analytically ! ! D102 D(20,3,7,1) -128.8504 calculate D2E/DX2 analytically ! ! D103 D(20,3,7,8) 49.9962 calculate D2E/DX2 analytically ! ! D104 D(20,3,7,19) -43.874 calculate D2E/DX2 analytically ! ! D105 D(2,3,13,12) -0.0166 calculate D2E/DX2 analytically ! ! D106 D(2,3,13,19) -112.1617 calculate D2E/DX2 analytically ! ! D107 D(2,3,13,22) 134.6865 calculate D2E/DX2 analytically ! ! D108 D(5,3,13,12) -135.573 calculate D2E/DX2 analytically ! ! D109 D(5,3,13,19) 112.282 calculate D2E/DX2 analytically ! ! D110 D(5,3,13,22) -0.8698 calculate D2E/DX2 analytically ! ! D111 D(15,3,13,12) -88.925 calculate D2E/DX2 analytically ! ! D112 D(15,3,13,19) 158.93 calculate D2E/DX2 analytically ! ! D113 D(15,3,13,22) 45.7782 calculate D2E/DX2 analytically ! ! D114 D(20,3,13,12) -151.0258 calculate D2E/DX2 analytically ! ! D115 D(20,3,13,19) 96.8291 calculate D2E/DX2 analytically ! ! D116 D(20,3,13,22) -16.3227 calculate D2E/DX2 analytically ! ! D117 D(2,3,15,10) -0.0175 calculate D2E/DX2 analytically ! ! D118 D(2,3,15,21) 121.966 calculate D2E/DX2 analytically ! ! D119 D(7,3,15,10) 112.5664 calculate D2E/DX2 analytically ! ! D120 D(7,3,15,21) -125.4502 calculate D2E/DX2 analytically ! ! D121 D(13,3,15,10) 92.108 calculate D2E/DX2 analytically ! ! D122 D(13,3,15,21) -145.9085 calculate D2E/DX2 analytically ! ! D123 D(20,3,15,10) 154.4595 calculate D2E/DX2 analytically ! ! D124 D(20,3,15,21) -83.5571 calculate D2E/DX2 analytically ! ! D125 D(2,4,10,11) 61.2177 calculate D2E/DX2 analytically ! ! D126 D(3,5,14,15) 108.9913 calculate D2E/DX2 analytically ! ! D127 D(1,6,11,4) -123.189 calculate D2E/DX2 analytically ! ! D128 D(1,6,11,10) -80.3629 calculate D2E/DX2 analytically ! ! D129 D(1,6,11,17) 154.7244 calculate D2E/DX2 analytically ! ! D130 D(9,6,11,4) 103.2139 calculate D2E/DX2 analytically ! ! D131 D(9,6,11,10) 146.04 calculate D2E/DX2 analytically ! ! D132 D(9,6,11,17) 21.1273 calculate D2E/DX2 analytically ! ! D133 D(18,6,11,4) -179.643 calculate D2E/DX2 analytically ! ! D134 D(18,6,11,10) -136.8169 calculate D2E/DX2 analytically ! ! D135 D(18,6,11,17) 98.2704 calculate D2E/DX2 analytically ! ! D136 D(1,6,12,13) -34.6631 calculate D2E/DX2 analytically ! ! D137 D(1,6,12,23) 124.0521 calculate D2E/DX2 analytically ! ! D138 D(9,6,12,13) -157.4269 calculate D2E/DX2 analytically ! ! D139 D(9,6,12,23) 1.2884 calculate D2E/DX2 analytically ! ! D140 D(1,7,13,12) 34.6233 calculate D2E/DX2 analytically ! ! D141 D(1,7,13,22) -124.0768 calculate D2E/DX2 analytically ! ! D142 D(8,7,13,12) 157.3868 calculate D2E/DX2 analytically ! ! D143 D(8,7,13,22) -1.3134 calculate D2E/DX2 analytically ! ! D144 D(1,7,14,5) 123.1735 calculate D2E/DX2 analytically ! ! D145 D(1,7,14,15) 80.3115 calculate D2E/DX2 analytically ! ! D146 D(1,7,14,20) -154.766 calculate D2E/DX2 analytically ! ! D147 D(8,7,14,5) -103.2268 calculate D2E/DX2 analytically ! ! D148 D(8,7,14,15) -146.0888 calculate D2E/DX2 analytically ! ! D149 D(8,7,14,20) -21.1663 calculate D2E/DX2 analytically ! ! D150 D(19,7,14,5) 179.6894 calculate D2E/DX2 analytically ! ! D151 D(19,7,14,15) 136.8274 calculate D2E/DX2 analytically ! ! D152 D(19,7,14,20) -98.2502 calculate D2E/DX2 analytically ! ! D153 D(15,10,11,6) 60.5179 calculate D2E/DX2 analytically ! ! D154 D(15,10,11,12) -34.9226 calculate D2E/DX2 analytically ! ! D155 D(15,10,11,17) 169.4342 calculate D2E/DX2 analytically ! ! D156 D(16,10,11,6) -105.2041 calculate D2E/DX2 analytically ! ! D157 D(16,10,11,12) 159.3554 calculate D2E/DX2 analytically ! ! D158 D(16,10,11,17) 3.7122 calculate D2E/DX2 analytically ! ! D159 D(2,10,15,3) 0.0088 calculate D2E/DX2 analytically ! ! D160 D(2,10,15,5) -18.0817 calculate D2E/DX2 analytically ! ! D161 D(2,10,15,14) 49.7689 calculate D2E/DX2 analytically ! ! D162 D(2,10,15,21) -116.0546 calculate D2E/DX2 analytically ! ! D163 D(4,10,15,3) 18.1034 calculate D2E/DX2 analytically ! ! D164 D(4,10,15,5) 0.0129 calculate D2E/DX2 analytically ! ! D165 D(4,10,15,14) 67.8636 calculate D2E/DX2 analytically ! ! D166 D(4,10,15,21) -97.96 calculate D2E/DX2 analytically ! ! D167 D(11,10,15,3) -49.7556 calculate D2E/DX2 analytically ! ! D168 D(11,10,15,5) -67.8462 calculate D2E/DX2 analytically ! ! D169 D(11,10,15,14) 0.0045 calculate D2E/DX2 analytically ! ! D170 D(11,10,15,21) -165.819 calculate D2E/DX2 analytically ! ! D171 D(16,10,15,3) 116.0684 calculate D2E/DX2 analytically ! ! D172 D(16,10,15,5) 97.9779 calculate D2E/DX2 analytically ! ! D173 D(16,10,15,14) 165.8285 calculate D2E/DX2 analytically ! ! D174 D(16,10,15,21) 0.005 calculate D2E/DX2 analytically ! ! D175 D(4,11,12,13) -72.9558 calculate D2E/DX2 analytically ! ! D176 D(4,11,12,18) 53.3873 calculate D2E/DX2 analytically ! ! D177 D(4,11,12,23) 168.5441 calculate D2E/DX2 analytically ! ! D178 D(10,11,12,13) 32.8313 calculate D2E/DX2 analytically ! ! D179 D(10,11,12,18) 159.1743 calculate D2E/DX2 analytically ! ! D180 D(10,11,12,23) -85.6689 calculate D2E/DX2 analytically ! ! D181 D(17,11,12,13) -170.5659 calculate D2E/DX2 analytically ! ! D182 D(17,11,12,18) -44.2228 calculate D2E/DX2 analytically ! ! D183 D(17,11,12,23) 70.934 calculate D2E/DX2 analytically ! ! D184 D(2,12,13,3) 0.0078 calculate D2E/DX2 analytically ! ! D185 D(2,12,13,7) 28.136 calculate D2E/DX2 analytically ! ! D186 D(2,12,13,14) -45.0904 calculate D2E/DX2 analytically ! ! D187 D(2,12,13,19) 81.1026 calculate D2E/DX2 analytically ! ! D188 D(2,12,13,22) -162.0875 calculate D2E/DX2 analytically ! ! D189 D(6,12,13,3) -28.1137 calculate D2E/DX2 analytically ! ! D190 D(6,12,13,7) 0.0144 calculate D2E/DX2 analytically ! ! D191 D(6,12,13,14) -73.212 calculate D2E/DX2 analytically ! ! D192 D(6,12,13,19) 52.981 calculate D2E/DX2 analytically ! ! D193 D(6,12,13,22) 169.7909 calculate D2E/DX2 analytically ! ! D194 D(11,12,13,3) 45.1149 calculate D2E/DX2 analytically ! ! D195 D(11,12,13,7) 73.2431 calculate D2E/DX2 analytically ! ! D196 D(11,12,13,14) 0.0167 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,19) 126.2097 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,22) -116.9805 calculate D2E/DX2 analytically ! ! D199 D(18,12,13,3) -81.0925 calculate D2E/DX2 analytically ! ! D200 D(18,12,13,7) -52.9643 calculate D2E/DX2 analytically ! ! D201 D(18,12,13,14) -126.1907 calculate D2E/DX2 analytically ! ! D202 D(18,12,13,19) 0.0023 calculate D2E/DX2 analytically ! ! D203 D(18,12,13,22) 116.8121 calculate D2E/DX2 analytically ! ! D204 D(23,12,13,3) 162.1159 calculate D2E/DX2 analytically ! ! D205 D(23,12,13,7) -169.7559 calculate D2E/DX2 analytically ! ! D206 D(23,12,13,14) 117.0177 calculate D2E/DX2 analytically ! ! D207 D(23,12,13,19) -116.7893 calculate D2E/DX2 analytically ! ! D208 D(23,12,13,22) 0.0205 calculate D2E/DX2 analytically ! ! D209 D(2,12,18,1) -35.3333 calculate D2E/DX2 analytically ! ! D210 D(2,12,18,9) 19.2456 calculate D2E/DX2 analytically ! ! D211 D(11,12,18,1) -77.2034 calculate D2E/DX2 analytically ! ! D212 D(11,12,18,9) -22.6245 calculate D2E/DX2 analytically ! ! D213 D(13,12,18,1) 49.6493 calculate D2E/DX2 analytically ! ! D214 D(13,12,18,9) 104.2282 calculate D2E/DX2 analytically ! ! D215 D(23,12,18,1) 167.8071 calculate D2E/DX2 analytically ! ! D216 D(23,12,18,9) -137.6139 calculate D2E/DX2 analytically ! ! D217 D(12,13,14,5) 72.9533 calculate D2E/DX2 analytically ! ! D218 D(12,13,14,15) -32.8586 calculate D2E/DX2 analytically ! ! D219 D(12,13,14,20) 170.5439 calculate D2E/DX2 analytically ! ! D220 D(19,13,14,5) -53.3853 calculate D2E/DX2 analytically ! ! D221 D(19,13,14,15) -159.1972 calculate D2E/DX2 analytically ! ! D222 D(19,13,14,20) 44.2053 calculate D2E/DX2 analytically ! ! D223 D(22,13,14,5) -168.5561 calculate D2E/DX2 analytically ! ! D224 D(22,13,14,15) 85.6319 calculate D2E/DX2 analytically ! ! D225 D(22,13,14,20) -70.9655 calculate D2E/DX2 analytically ! ! D226 D(3,13,19,1) 35.3568 calculate D2E/DX2 analytically ! ! D227 D(3,13,19,8) -19.2031 calculate D2E/DX2 analytically ! ! D228 D(12,13,19,1) -49.6137 calculate D2E/DX2 analytically ! ! D229 D(12,13,19,8) -104.1736 calculate D2E/DX2 analytically ! ! D230 D(14,13,19,1) 77.2294 calculate D2E/DX2 analytically ! ! D231 D(14,13,19,8) 22.6695 calculate D2E/DX2 analytically ! ! D232 D(22,13,19,1) -167.7754 calculate D2E/DX2 analytically ! ! D233 D(22,13,19,8) 137.6646 calculate D2E/DX2 analytically ! ! D234 D(7,14,15,10) -60.5029 calculate D2E/DX2 analytically ! ! D235 D(7,14,15,21) 105.2183 calculate D2E/DX2 analytically ! ! D236 D(13,14,15,10) 34.9265 calculate D2E/DX2 analytically ! ! D237 D(13,14,15,21) -159.3523 calculate D2E/DX2 analytically ! ! D238 D(20,14,15,10) -169.4367 calculate D2E/DX2 analytically ! ! D239 D(20,14,15,21) -3.7155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967200 -0.000343 0.392798 2 6 0 0.386086 0.686597 -1.142154 3 6 0 0.385750 -0.686507 -1.142265 4 1 0 0.076120 1.320778 -1.937328 5 1 0 0.075835 -1.320177 -1.937904 6 6 0 1.438266 1.144288 -0.205037 7 6 0 1.437648 -1.144704 -0.205137 8 8 0 1.816790 -2.239356 0.072092 9 8 0 1.817967 2.238760 0.072141 10 6 0 -2.297677 0.699576 -0.654278 11 6 0 -1.372269 1.363135 0.107619 12 6 0 -0.941120 0.779036 1.441671 13 6 0 -0.941833 -0.779778 1.441202 14 6 0 -1.373144 -1.362603 0.106622 15 6 0 -2.298079 -0.698005 -0.654813 16 1 0 -2.851979 1.226445 -1.407145 17 1 0 -1.242327 2.423151 -0.006025 18 1 0 0.011172 1.176793 1.756469 19 1 0 0.010080 -1.178719 1.755797 20 1 0 -1.243798 -2.422609 -0.007767 21 1 0 -2.852619 -1.223977 -1.408133 22 1 0 -1.670612 -1.124166 2.167151 23 1 0 -1.669293 1.123790 2.168058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308221 0.000000 3 C 2.308295 1.373104 0.000000 4 H 3.278877 1.063281 2.181098 0.000000 5 H 3.278932 2.180967 1.063309 2.640955 0.000000 6 C 1.395478 1.481470 2.310410 2.210752 3.306453 7 C 1.395533 2.310292 1.481433 3.306485 2.210839 8 O 2.266860 3.475990 2.435955 4.443226 2.813521 9 O 2.266864 2.435981 3.476092 2.813305 4.443122 10 C 4.446957 2.727778 3.059434 2.768939 3.370557 11 C 3.618349 2.260851 2.975546 2.506279 3.671693 12 C 3.188400 2.906230 3.253479 3.570139 4.106388 13 C 3.188909 3.253821 2.906110 4.106462 3.570159 14 C 3.618777 2.975492 2.260649 3.671326 2.506277 15 C 4.447114 3.059308 2.727761 3.370037 2.769276 16 H 5.288600 3.293436 3.769938 2.977206 3.916514 17 H 4.041466 2.637828 3.689397 2.585239 4.413866 18 H 2.659190 2.963590 3.466245 3.697173 4.459533 19 H 2.660198 3.466829 2.963472 4.459935 3.696994 20 H 4.042070 3.689244 2.637530 4.413427 2.584998 21 H 5.288789 3.769648 3.293417 3.915781 2.977542 22 H 4.200593 4.296553 3.920766 5.086804 4.465420 23 H 4.199917 3.920870 4.296349 4.465363 5.086980 6 7 8 9 10 6 C 0.000000 7 C 2.288992 0.000000 8 O 3.416010 1.191162 0.000000 9 O 1.191163 3.416044 4.478116 0.000000 10 C 3.789044 4.189958 5.108206 4.453684 0.000000 11 C 2.836328 3.779247 4.811372 3.308411 1.370101 12 C 2.916596 3.474376 4.311903 3.408661 2.497912 13 C 3.475198 2.916425 3.408054 4.313049 2.901351 14 C 3.779638 2.836411 3.308409 4.811880 2.384599 15 C 4.190062 3.789117 4.453796 5.108315 1.397581 16 H 4.456233 5.046590 5.999777 5.002146 1.073150 17 H 2.976689 4.466710 5.577031 3.066840 2.122429 18 H 2.425935 3.357392 4.215146 2.688725 3.371976 19 H 3.358712 2.425772 2.687753 4.216908 3.829125 20 H 4.467117 2.976936 3.067109 5.577558 3.358076 21 H 5.046564 4.456442 5.002543 5.999678 2.139232 22 H 4.520872 3.910173 4.218399 5.279064 3.417559 23 H 3.910105 4.520089 5.277935 4.218650 2.922397 11 12 13 14 15 11 C 0.000000 12 C 1.518801 0.000000 13 C 2.560429 1.558814 0.000000 14 C 2.725738 2.560394 1.518821 0.000000 15 C 2.384685 2.901419 2.497873 1.370029 0.000000 16 H 2.121965 3.459380 3.973244 3.343892 2.139233 17 H 1.073980 2.211258 3.527537 3.789688 3.358147 18 H 2.160402 1.078966 2.199041 3.329693 3.829072 19 H 3.329925 2.199150 1.079010 2.160301 3.371902 20 H 3.789680 3.527466 2.211241 1.073978 2.122366 21 H 3.343963 3.973320 3.459353 2.121920 1.073151 22 H 3.243046 2.163483 1.084769 2.095500 2.922124 23 H 2.095452 1.084772 2.163582 3.243358 3.418027 16 17 18 19 20 16 H 0.000000 17 H 2.446676 0.000000 18 H 4.267148 2.496208 0.000000 19 H 4.896978 4.200715 2.355512 0.000000 20 H 4.226121 4.845761 4.200378 2.495923 0.000000 21 H 2.450422 4.226167 4.896907 4.267030 2.446640 22 H 4.438084 4.182055 2.879491 1.731160 2.568734 23 H 3.767142 2.568516 1.730947 2.879549 4.182369 21 22 23 21 H 0.000000 22 H 3.766930 0.000000 23 H 4.438627 2.247957 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 8 0 -1.967200 0.000344 0.392798 2 6 0 -0.386086 -0.686597 -1.142154 3 6 0 -0.385750 0.686507 -1.142265 4 1 0 -0.076120 -1.320778 -1.937328 5 1 0 -0.075835 1.320177 -1.937904 6 6 0 -1.438266 -1.144287 -0.205037 7 6 0 -1.437648 1.144705 -0.205137 8 8 0 -1.816789 2.239357 0.072092 9 8 0 -1.817968 -2.238759 0.072141 10 6 0 2.297677 -0.699577 -0.654278 11 6 0 1.372269 -1.363135 0.107619 12 6 0 0.941120 -0.779036 1.441671 13 6 0 0.941833 0.779778 1.441202 14 6 0 1.373145 1.362603 0.106622 15 6 0 2.298079 0.698004 -0.654813 16 1 0 2.851979 -1.226446 -1.407145 17 1 0 1.242326 -2.423151 -0.006025 18 1 0 -0.011172 -1.176793 1.756469 19 1 0 -0.010080 1.178719 1.755797 20 1 0 1.243799 2.422609 -0.007767 21 1 0 2.852619 1.223976 -1.408133 22 1 0 1.670612 1.124165 2.167151 23 1 0 1.669293 -1.123791 2.168058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023172 0.9007977 0.6865306 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2788107917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591191 A.U. after 16 cycles Convg = 0.3983D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.32D-01 7.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.42D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.17D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.64D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.44D-08 2.09D-05. 31 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 1.27D-10 2.11D-06. 1 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 7.68D-13 1.40D-07. Inverted reduced A of dimension 362 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11762 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63100 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57839 -0.57400 -0.57260 -0.51827 -0.51783 Alpha occ. eigenvalues -- -0.49785 -0.48473 -0.47219 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35526 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09588 0.21745 0.22487 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30201 0.30690 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36077 0.38317 Alpha virt. eigenvalues -- 0.38935 0.40577 0.41113 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57759 0.64789 Alpha virt. eigenvalues -- 0.67557 0.68333 0.72610 0.83612 0.88138 Alpha virt. eigenvalues -- 0.89028 0.90477 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00142 1.01705 1.03182 1.03628 Alpha virt. eigenvalues -- 1.07184 1.07853 1.07984 1.10519 1.11754 Alpha virt. eigenvalues -- 1.13159 1.16325 1.18560 1.21672 1.23287 Alpha virt. eigenvalues -- 1.26239 1.26632 1.29429 1.29752 1.30152 Alpha virt. eigenvalues -- 1.32038 1.33762 1.34169 1.35383 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43180 1.50881 1.54289 Alpha virt. eigenvalues -- 1.60819 1.64326 1.70223 1.76959 1.77246 Alpha virt. eigenvalues -- 1.82423 1.88870 1.90564 1.93178 1.93631 Alpha virt. eigenvalues -- 1.96270 1.96589 2.00682 2.02865 2.09144 Alpha virt. eigenvalues -- 2.14243 2.16490 2.32314 2.43093 2.51569 Alpha virt. eigenvalues -- 2.64005 3.29721 3.57298 3.74202 3.96336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640064 -0.104340 -0.104373 0.001395 0.001394 0.185024 2 C -0.104340 5.966633 0.187486 0.395158 -0.024595 0.145244 3 C -0.104373 0.187486 5.966699 -0.024567 0.395179 -0.075612 4 H 0.001395 0.395158 -0.024567 0.378430 -0.000122 -0.025844 5 H 0.001394 -0.024595 0.395179 -0.000122 0.378455 0.002258 6 C 0.185024 0.145244 -0.075612 -0.025844 0.002258 4.406642 7 C 0.185124 -0.075645 0.145187 0.002258 -0.025839 -0.082165 8 O -0.045024 0.003661 -0.082090 -0.000003 -0.000912 -0.001272 9 O -0.045023 -0.082085 0.003662 -0.000910 -0.000003 0.565284 10 C -0.000014 -0.026776 -0.030575 -0.005092 -0.000014 0.000025 11 C -0.000443 0.046079 -0.019623 -0.009595 0.000604 -0.005672 12 C 0.000842 -0.015591 -0.002608 0.000206 0.000012 -0.018043 13 C 0.000843 -0.002602 -0.015593 0.000012 0.000205 0.002129 14 C -0.000441 -0.019629 0.046049 0.000603 -0.009602 0.001195 15 C -0.000014 -0.030586 -0.026788 -0.000014 -0.005096 0.000285 16 H 0.000000 0.000892 -0.000005 0.000138 0.000000 -0.000020 17 H 0.000022 -0.009906 0.000445 0.000216 -0.000007 0.000762 18 H 0.000600 -0.004779 0.000574 0.000034 -0.000008 0.002817 19 H 0.000583 0.000571 -0.004778 -0.000008 0.000035 -0.000184 20 H 0.000022 0.000445 -0.009911 -0.000007 0.000215 -0.000021 21 H 0.000000 -0.000005 0.000893 0.000000 0.000138 0.000002 22 H 0.000026 -0.000019 0.001202 0.000001 0.000001 0.000004 23 H 0.000026 0.001202 -0.000019 0.000001 0.000001 0.000034 7 8 9 10 11 12 1 O 0.185124 -0.045024 -0.045023 -0.000014 -0.000443 0.000842 2 C -0.075645 0.003661 -0.082085 -0.026776 0.046079 -0.015591 3 C 0.145187 -0.082090 0.003662 -0.030575 -0.019623 -0.002608 4 H 0.002258 -0.000003 -0.000910 -0.005092 -0.009595 0.000206 5 H -0.025839 -0.000912 -0.000003 -0.000014 0.000604 0.000012 6 C -0.082165 -0.001272 0.565284 0.000025 -0.005672 -0.018043 7 C 4.406684 0.565250 -0.001273 0.000286 0.001196 0.002128 8 O 0.565250 8.142117 -0.000001 0.000002 0.000001 0.000035 9 O -0.001273 -0.000001 8.142094 0.000030 -0.000239 -0.002737 10 C 0.000286 0.000002 0.000030 5.267102 0.441575 -0.105612 11 C 0.001196 0.000001 -0.000239 0.441575 5.466146 0.263954 12 C 0.002128 0.000035 -0.002737 -0.105612 0.263954 5.494898 13 C -0.018065 -0.002746 0.000035 0.009927 -0.063616 0.219274 14 C -0.005663 -0.000236 0.000001 -0.103378 -0.041922 -0.063627 15 C 0.000027 0.000030 0.000002 0.421961 -0.103360 0.009933 16 H 0.000002 0.000000 0.000000 0.404820 -0.036912 0.001921 17 H -0.000021 0.000000 0.001405 -0.036367 0.397119 -0.033028 18 H -0.000185 -0.000009 0.002991 0.003844 -0.042830 0.380073 19 H 0.002834 0.003011 -0.000009 -0.000265 0.002907 -0.032883 20 H 0.000761 0.001403 0.000000 0.003161 0.000028 0.002203 21 H -0.000020 0.000000 0.000000 -0.034951 0.002527 -0.000001 22 H 0.000034 -0.000020 0.000000 0.000168 0.003719 -0.043416 23 H 0.000004 0.000000 -0.000020 -0.001968 -0.053588 0.396839 13 14 15 16 17 18 1 O 0.000843 -0.000441 -0.000014 0.000000 0.000022 0.000600 2 C -0.002602 -0.019629 -0.030586 0.000892 -0.009906 -0.004779 3 C -0.015593 0.046049 -0.026788 -0.000005 0.000445 0.000574 4 H 0.000012 0.000603 -0.000014 0.000138 0.000216 0.000034 5 H 0.000205 -0.009602 -0.005096 0.000000 -0.000007 -0.000008 6 C 0.002129 0.001195 0.000285 -0.000020 0.000762 0.002817 7 C -0.018065 -0.005663 0.000027 0.000002 -0.000021 -0.000185 8 O -0.002746 -0.000236 0.000030 0.000000 0.000000 -0.000009 9 O 0.000035 0.000001 0.000002 0.000000 0.001405 0.002991 10 C 0.009927 -0.103378 0.421961 0.404820 -0.036367 0.003844 11 C -0.063616 -0.041922 -0.103360 -0.036912 0.397119 -0.042830 12 C 0.219274 -0.063627 0.009933 0.001921 -0.033028 0.380073 13 C 5.494877 0.263957 -0.105621 0.000000 0.002202 -0.032892 14 C 0.263957 5.466242 0.441541 0.002528 0.000028 0.002907 15 C -0.105621 0.441541 5.267130 -0.034952 0.003159 -0.000265 16 H 0.000000 0.002528 -0.034952 0.422460 -0.002019 -0.000026 17 H 0.002202 0.000028 0.003159 -0.002019 0.415091 -0.000601 18 H -0.032892 0.002907 -0.000265 -0.000026 -0.000601 0.457535 19 H 0.380076 -0.042851 0.003847 0.000001 -0.000038 -0.004043 20 H -0.033033 0.397133 -0.036376 -0.000032 0.000001 -0.000038 21 H 0.001922 -0.036915 0.404824 -0.001636 -0.000032 0.000001 22 H 0.396852 -0.053583 -0.001970 -0.000006 -0.000021 0.001860 23 H -0.043398 0.003718 0.000166 -0.000026 -0.000870 -0.025162 19 20 21 22 23 1 O 0.000583 0.000022 0.000000 0.000026 0.000026 2 C 0.000571 0.000445 -0.000005 -0.000019 0.001202 3 C -0.004778 -0.009911 0.000893 0.001202 -0.000019 4 H -0.000008 -0.000007 0.000000 0.000001 0.000001 5 H 0.000035 0.000215 0.000138 0.000001 0.000001 6 C -0.000184 -0.000021 0.000002 0.000004 0.000034 7 C 0.002834 0.000761 -0.000020 0.000034 0.000004 8 O 0.003011 0.001403 0.000000 -0.000020 0.000000 9 O -0.000009 0.000000 0.000000 0.000000 -0.000020 10 C -0.000265 0.003161 -0.034951 0.000168 -0.001968 11 C 0.002907 0.000028 0.002527 0.003719 -0.053588 12 C -0.032883 0.002203 -0.000001 -0.043416 0.396839 13 C 0.380076 -0.033033 0.001922 0.396852 -0.043398 14 C -0.042851 0.397133 -0.036915 -0.053583 0.003718 15 C 0.003847 -0.036376 0.404824 -0.001970 0.000166 16 H 0.000001 -0.000032 -0.001636 -0.000006 -0.000026 17 H -0.000038 0.000001 -0.000032 -0.000021 -0.000870 18 H -0.004043 -0.000038 0.000001 0.001860 -0.025162 19 H 0.457529 -0.000603 -0.000026 -0.025139 0.001857 20 H -0.000603 0.415111 -0.002021 -0.000869 -0.000021 21 H -0.000026 -0.002021 0.422459 -0.000026 -0.000006 22 H -0.025139 -0.000869 -0.000026 0.472108 -0.006038 23 H 0.001857 -0.000021 -0.000006 -0.006038 0.472138 Mulliken atomic charges: 1 1 O -0.716297 2 C -0.350813 3 C -0.350834 4 H 0.287708 5 H 0.287700 6 C 0.897128 7 C 0.897102 8 O -0.583198 9 O -0.583205 10 C -0.207889 11 C -0.248055 12 C -0.454772 13 C -0.454745 14 C -0.248055 15 C -0.207867 16 H 0.242872 17 H 0.262459 18 H 0.257603 19 H 0.257577 20 H 0.262448 21 H 0.242872 22 H 0.255132 23 H 0.255128 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716297 2 C -0.063104 3 C -0.063134 6 C 0.897128 7 C 0.897102 8 O -0.583198 9 O -0.583205 10 C 0.034984 11 C 0.014404 12 C 0.057959 13 C 0.057963 14 C 0.014393 15 C 0.035006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.539115 2 C -0.544770 3 C -0.544993 4 H 0.633749 5 H 0.633828 6 C -0.107525 7 C -0.107327 8 O 0.232851 9 O 0.233008 10 C -0.695846 11 C -0.545587 12 C -0.978989 13 C -0.979173 14 C -0.545638 15 C -0.695821 16 H 0.699781 17 H 0.576592 18 H 0.384043 19 H 0.383984 20 H 0.576595 21 H 0.699775 22 H 0.615303 23 H 0.615280 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.539115 2 C 0.088978 3 C 0.088835 4 H 0.000000 5 H 0.000000 6 C -0.107525 7 C -0.107327 8 O 0.232851 9 O 0.233008 10 C 0.003935 11 C 0.031004 12 C 0.020333 13 C 0.020114 14 C 0.030956 15 C 0.003953 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.5830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5123 Y= -0.0011 Z= -2.2072 Tot= 5.9378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0117 YY= -84.6366 ZZ= -70.1088 XY= -0.0020 XZ= 2.0889 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7593 YY= -4.3842 ZZ= 10.1436 XY= -0.0020 XZ= 2.0889 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5663 YYY= -0.0196 ZZZ= 1.6709 XYY= 30.7305 XXY= 0.0157 XXZ= -14.3768 XZZ= 0.5403 YZZ= 0.0014 YYZ= -5.9638 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7956 YYYY= -857.5886 ZZZZ= -408.7238 XXXY= -0.0325 XXXZ= -12.8946 YYYX= -0.0009 YYYZ= -0.0018 ZZZX= -7.5766 ZZZY= -0.0107 XXYY= -375.4752 XXZZ= -245.9439 YYZZ= -186.0730 XXYZ= 0.0088 YYXZ= -0.9537 ZZXY= 0.0020 N-N= 8.242788107917D+02 E-N=-3.065678523338D+03 KE= 6.044421866823D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.859 0.006 122.586 -7.900 -0.007 70.670 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 8 0.000013649 -0.000019722 -0.000006019 2 6 0.000001060 0.000056679 0.000030594 3 6 0.000000910 -0.000002534 -0.000034050 4 1 0.000006954 -0.000006218 -0.000034146 5 1 0.000003807 -0.000009503 0.000004285 6 6 -0.000022963 -0.000006147 -0.000001207 7 6 0.000019864 -0.000004102 0.000027308 8 8 -0.000017281 -0.000012242 -0.000007308 9 8 -0.000014972 0.000011405 -0.000002464 10 6 0.000038495 0.000055115 0.000031139 11 6 -0.000051457 -0.000067945 -0.000040315 12 6 0.000018334 0.000013151 0.000010913 13 6 0.000019709 -0.000003988 -0.000019648 14 6 -0.000011974 0.000014830 0.000009260 15 6 0.000000398 -0.000011076 -0.000003716 16 1 0.000001997 0.000000572 -0.000001073 17 1 0.000005988 -0.000003980 -0.000000927 18 1 0.000004408 0.000014286 0.000003087 19 1 -0.000036476 0.000005803 0.000025911 20 1 0.000001981 -0.000000108 0.000000281 21 1 -0.000000174 0.000001093 0.000000080 22 1 0.000018682 -0.000021543 0.000004734 23 1 -0.000000939 -0.000003823 0.000003280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067945 RMS 0.000020665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043560 RMS 0.000004555 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 --- -0.01863 0.00017 0.00114 0.00273 0.00274 Eigenvalues --- 0.00363 0.00426 0.00429 0.00726 0.00755 Eigenvalues --- 0.00778 0.00964 0.00975 0.01194 0.01225 Eigenvalues --- 0.01268 0.01429 0.01462 0.01653 0.01660 Eigenvalues --- 0.01734 0.01757 0.02037 0.02068 0.02178 Eigenvalues --- 0.02371 0.02860 0.02909 0.02999 0.03361 Eigenvalues --- 0.03623 0.04306 0.04321 0.04978 0.05818 Eigenvalues --- 0.06541 0.06973 0.07465 0.09093 0.10640 Eigenvalues --- 0.11164 0.11246 0.11289 0.15930 0.18875 Eigenvalues --- 0.20711 0.21404 0.22968 0.26068 0.27970 Eigenvalues --- 0.28099 0.29610 0.30522 0.30805 0.31360 Eigenvalues --- 0.34939 0.36597 0.37018 0.39644 0.39785 Eigenvalues --- 0.46643 0.80745 0.81878 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R19 1 0.31614 0.31513 0.22391 0.22271 0.16689 R20 R28 R14 R10 R23 1 0.16550 0.16431 0.16381 0.16375 0.16330 RFO step: Lambda0=1.459455544D-09 Lambda=-1.27108848D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017964 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63707 0.00002 0.00000 0.00008 0.00008 2.63715 R2 2.63718 0.00000 0.00000 -0.00003 -0.00003 2.63715 R3 5.02514 0.00000 0.00000 0.00118 0.00118 5.02632 R4 5.02705 0.00001 0.00000 -0.00070 -0.00070 5.02635 R5 2.59479 0.00002 0.00000 0.00005 0.00005 2.59484 R6 2.00931 0.00001 0.00000 0.00006 0.00006 2.00937 R7 2.79957 -0.00001 0.00000 -0.00006 -0.00006 2.79951 R8 5.15475 -0.00001 0.00000 -0.00010 -0.00010 5.15465 R9 4.27239 0.00000 0.00000 -0.00024 -0.00024 4.27215 R10 5.49198 0.00000 0.00000 0.00012 0.00012 5.49210 R11 4.98477 -0.00001 0.00000 -0.00052 -0.00052 4.98425 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.79950 0.00001 0.00000 0.00001 0.00001 2.79951 R14 5.49175 0.00000 0.00000 0.00035 0.00035 5.49210 R15 4.27201 0.00000 0.00000 0.00015 0.00015 4.27216 R16 5.15472 0.00000 0.00000 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0.86863 0.00000 0.00000 -0.00008 -0.00008 0.86855 D162 -2.02554 0.00000 0.00000 -0.00002 -0.00002 -2.02556 D163 0.31596 0.00000 0.00000 -0.00018 -0.00018 0.31578 D164 0.00023 0.00001 0.00000 -0.00022 -0.00022 0.00000 D165 1.18444 0.00001 0.00000 -0.00011 -0.00011 1.18434 D166 -1.70972 0.00001 0.00000 -0.00005 -0.00005 -1.70977 D167 -0.86840 0.00000 0.00000 -0.00015 -0.00015 -0.86855 D168 -1.18414 0.00000 0.00000 -0.00019 -0.00019 -1.18433 D169 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D170 -2.89409 0.00000 0.00000 -0.00002 -0.00002 -2.89411 D171 2.02578 0.00000 0.00000 -0.00022 -0.00022 2.02556 D172 1.71004 0.00000 0.00000 -0.00026 -0.00026 1.70978 D173 2.89425 0.00000 0.00000 -0.00015 -0.00015 2.89411 D174 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D175 -1.27332 -0.00001 0.00000 0.00000 0.00000 -1.27332 D176 0.93178 -0.00001 0.00000 0.00011 0.00011 0.93189 D177 2.94165 0.00000 0.00000 0.00008 0.00008 2.94173 D178 0.57301 0.00000 0.00000 0.00032 0.00032 0.57333 D179 2.77812 0.00001 0.00000 0.00043 0.00043 2.77855 D180 -1.49520 0.00001 0.00000 0.00041 0.00041 -1.49480 D181 -2.97694 0.00000 0.00000 0.00028 0.00028 -2.97666 D182 -0.77183 0.00000 0.00000 0.00039 0.00039 -0.77144 D183 1.23803 0.00001 0.00000 0.00037 0.00037 1.23840 D184 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D185 0.49107 0.00000 0.00000 -0.00019 -0.00019 0.49088 D186 -0.78698 0.00000 0.00000 -0.00014 -0.00014 -0.78711 D187 1.41551 0.00000 0.00000 0.00013 0.00013 1.41563 D188 -2.82896 0.00000 0.00000 -0.00013 -0.00013 -2.82909 D189 -0.49068 0.00000 0.00000 -0.00019 -0.00019 -0.49087 D190 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D191 -1.27779 0.00000 0.00000 -0.00020 -0.00020 -1.27799 D192 0.92469 0.00001 0.00000 0.00007 0.00007 0.92476 D193 2.96341 0.00000 0.00000 -0.00019 -0.00019 2.96322 D194 0.78740 0.00000 0.00000 -0.00029 -0.00029 0.78712 D195 1.27833 0.00000 0.00000 -0.00034 -0.00034 1.27799 D196 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D197 2.20277 0.00001 0.00000 -0.00003 -0.00003 2.20275 D198 -2.04169 0.00000 0.00000 -0.00028 -0.00028 -2.04197 D199 -1.41533 0.00000 0.00000 -0.00030 -0.00030 -1.41563 D200 -0.92440 0.00000 0.00000 -0.00035 -0.00035 -0.92475 D201 -2.20244 0.00000 0.00000 -0.00030 -0.00030 -2.20274 D202 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D203 2.03876 0.00000 0.00000 -0.00029 -0.00029 2.03847 D204 2.82946 0.00000 0.00000 -0.00036 -0.00036 2.82909 D205 -2.96280 0.00000 0.00000 -0.00042 -0.00042 -2.96322 D206 2.04234 0.00000 0.00000 -0.00036 -0.00036 2.04198 D207 -2.03836 0.00000 0.00000 -0.00010 -0.00010 -2.03846 D208 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D209 -0.61668 -0.00001 0.00000 -0.00017 -0.00017 -0.61685 D210 0.33590 0.00000 0.00000 -0.00038 -0.00038 0.33551 D211 -1.34745 0.00000 0.00000 -0.00019 -0.00019 -1.34764 D212 -0.39487 0.00000 0.00000 -0.00040 -0.00040 -0.39527 D213 0.86654 0.00000 0.00000 -0.00020 -0.00020 0.86634 D214 1.81913 0.00000 0.00000 -0.00042 -0.00042 1.81871 D215 2.92879 -0.00001 0.00000 -0.00016 -0.00016 2.92863 D216 -2.40182 0.00000 0.00000 -0.00037 -0.00037 -2.40219 D217 1.27328 0.00001 0.00000 0.00005 0.00005 1.27332 D218 -0.57349 0.00000 0.00000 0.00015 0.00015 -0.57334 D219 2.97655 0.00000 0.00000 0.00010 0.00010 2.97665 D220 -0.93175 0.00000 0.00000 -0.00014 -0.00014 -0.93189 D221 -2.77852 0.00000 0.00000 -0.00003 -0.00003 -2.77855 D222 0.77153 0.00000 0.00000 -0.00009 -0.00009 0.77144 D223 -2.94186 0.00001 0.00000 0.00013 0.00013 -2.94173 D224 1.49456 0.00000 0.00000 0.00023 0.00023 1.49479 D225 -1.23858 0.00000 0.00000 0.00018 0.00018 -1.23840 D226 0.61709 0.00000 0.00000 -0.00024 -0.00024 0.61686 D227 -0.33516 0.00000 0.00000 -0.00035 -0.00035 -0.33551 D228 -0.86592 0.00000 0.00000 -0.00041 -0.00041 -0.86633 D229 -1.81817 0.00000 0.00000 -0.00052 -0.00052 -1.81870 D230 1.34791 0.00000 0.00000 -0.00026 -0.00026 1.34765 D231 0.39566 0.00000 0.00000 -0.00037 -0.00037 0.39528 D232 -2.92823 0.00000 0.00000 -0.00039 -0.00039 -2.92862 D233 2.40270 0.00000 0.00000 -0.00050 -0.00050 2.40220 D234 -1.05598 0.00000 0.00000 -0.00015 -0.00015 -1.05612 D235 1.83641 0.00000 0.00000 -0.00020 -0.00020 1.83620 D236 0.60958 0.00000 0.00000 0.00005 0.00005 0.60964 D237 -2.78122 0.00000 0.00000 0.00000 0.00000 -2.78122 D238 -2.95723 0.00000 0.00000 0.00010 0.00010 -2.95712 D239 -0.06485 0.00000 0.00000 0.00005 0.00005 -0.06480 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-6.282470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,18) 2.6592 -DE/DX = 0.0 ! ! R4 R(1,19) 2.6602 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3731 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0633 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4815 -DE/DX = 0.0 ! ! R8 R(2,10) 2.7278 -DE/DX = 0.0 ! ! R9 R(2,11) 2.2609 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9062 -DE/DX = 0.0 ! ! R11 R(2,17) 2.6378 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0633 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4814 -DE/DX = 0.0 ! ! R14 R(3,13) 2.9061 -DE/DX = 0.0 ! ! R15 R(3,14) 2.2606 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7278 -DE/DX = 0.0 ! ! R17 R(3,20) 2.6375 -DE/DX = 0.0 ! ! R18 R(4,10) 2.7689 -DE/DX = 0.0 ! ! R19 R(4,11) 2.5063 -DE/DX = 0.0 ! ! R20 R(5,14) 2.5063 -DE/DX = 0.0 ! ! R21 R(5,15) 2.7693 -DE/DX = 0.0 ! ! R22 R(6,9) 1.1912 -DE/DX = 0.0 ! ! R23 R(6,11) 2.8363 -DE/DX = 0.0 ! ! R24 R(6,12) 2.9166 -DE/DX = 0.0 ! ! R25 R(6,18) 2.4259 -DE/DX = 0.0 ! ! R26 R(7,8) 1.1912 -DE/DX = 0.0 ! ! R27 R(7,13) 2.9164 -DE/DX = 0.0 ! ! R28 R(7,14) 2.8364 -DE/DX = 0.0 ! ! R29 R(7,19) 2.4258 -DE/DX = 0.0 ! ! R30 R(8,19) 2.6878 -DE/DX = 0.0 ! ! R31 R(9,18) 2.6887 -DE/DX = 0.0 ! ! R32 R(10,11) 1.3701 -DE/DX = 0.0 ! ! R33 R(10,15) 1.3976 -DE/DX = 0.0 ! ! R34 R(10,16) 1.0731 -DE/DX = 0.0 ! ! R35 R(11,12) 1.5188 -DE/DX = 0.0 ! ! R36 R(11,17) 1.074 -DE/DX = 0.0 ! ! R37 R(12,13) 1.5588 -DE/DX = 0.0 ! ! R38 R(12,18) 1.079 -DE/DX = 0.0 ! ! R39 R(12,23) 1.0848 -DE/DX = 0.0 ! ! R40 R(13,14) 1.5188 -DE/DX = 0.0 ! ! R41 R(13,19) 1.079 -DE/DX = 0.0 ! ! R42 R(13,22) 1.0848 -DE/DX = 0.0 ! ! R43 R(14,15) 1.37 -DE/DX = 0.0 ! ! R44 R(14,20) 1.074 -DE/DX = 0.0 ! ! R45 R(15,21) 1.0732 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1956 -DE/DX = 0.0 ! ! A2 A(6,1,19) 107.6971 -DE/DX = 0.0 ! ! A3 A(7,1,18) 107.6736 -DE/DX = 0.0 ! ! A4 A(18,1,19) 52.5674 -DE/DX = 0.0 ! ! A5 A(3,2,4) 126.6058 -DE/DX = 0.0 ! ! A6 A(3,2,6) 108.0091 -DE/DX = 0.0 ! ! A7 A(3,2,10) 90.2597 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.4032 -DE/DX = 0.0 ! ! A9 A(3,2,12) 91.8204 -DE/DX = 0.0 ! ! A10 A(3,2,17) 131.1636 -DE/DX = 0.0 ! ! A11 A(4,2,6) 119.725 -DE/DX = 0.0 ! ! A12 A(4,2,12) 120.8496 -DE/DX = 0.0 ! ! A13 A(4,2,17) 75.4922 -DE/DX = 0.0 ! ! A14 A(6,2,10) 125.7437 -DE/DX = 0.0 ! ! A15 A(6,2,17) 87.8573 -DE/DX = 0.0 ! ! A16 A(10,2,12) 52.5209 -DE/DX = 0.0 ! ! A17 A(10,2,17) 46.5646 -DE/DX = 0.0 ! ! A18 A(12,2,17) 46.7026 -DE/DX = 0.0 ! ! A19 A(2,3,5) 126.5892 -DE/DX = 0.0 ! ! A20 A(2,3,7) 108.0031 -DE/DX = 0.0 ! ! A21 A(2,3,13) 91.8415 -DE/DX = 0.0 ! ! A22 A(2,3,14) 107.4106 -DE/DX = 0.0 ! ! A23 A(2,3,15) 90.2545 -DE/DX = 0.0 ! ! A24 A(2,3,20) 131.1739 -DE/DX = 0.0 ! ! A25 A(5,3,7) 119.734 -DE/DX = 0.0 ! ! A26 A(5,3,13) 120.8584 -DE/DX = 0.0 ! ! A27 A(5,3,20) 75.4938 -DE/DX = 0.0 ! ! A28 A(7,3,15) 125.7516 -DE/DX = 0.0 ! ! A29 A(7,3,20) 87.8802 -DE/DX = 0.0 ! ! A30 A(13,3,15) 52.5215 -DE/DX = 0.0 ! ! A31 A(13,3,20) 46.7055 -DE/DX = 0.0 ! ! A32 A(15,3,20) 46.5658 -DE/DX = 0.0 ! ! A33 A(1,6,2) 106.6656 -DE/DX = 0.0 ! ! A34 A(1,6,9) 122.2185 -DE/DX = 0.0 ! ! A35 A(1,6,11) 113.0573 -DE/DX = 0.0 ! ! A36 A(1,6,12) 87.9724 -DE/DX = 0.0 ! ! A37 A(2,6,9) 131.1061 -DE/DX = 0.0 ! ! A38 A(2,6,18) 95.6123 -DE/DX = 0.0 ! ! A39 A(9,6,11) 102.6691 -DE/DX = 0.0 ! ! A40 A(9,6,12) 104.1073 -DE/DX = 0.0 ! ! A41 A(11,6,18) 47.6948 -DE/DX = 0.0 ! ! A42 A(1,7,3) 106.6696 -DE/DX = 0.0 ! ! A43 A(1,7,8) 122.2136 -DE/DX = 0.0 ! ! A44 A(1,7,13) 88.0012 -DE/DX = 0.0 ! ! A45 A(1,7,14) 113.075 -DE/DX = 0.0 ! ! A46 A(3,7,8) 131.107 -DE/DX = 0.0 ! ! A47 A(3,7,19) 95.6144 -DE/DX = 0.0 ! ! A48 A(8,7,13) 104.0815 -DE/DX = 0.0 ! ! A49 A(8,7,14) 102.6645 -DE/DX = 0.0 ! ! A50 A(14,7,19) 47.6922 -DE/DX = 0.0 ! ! A51 A(2,10,15) 89.7397 -DE/DX = 0.0 ! ! A52 A(2,10,16) 112.6465 -DE/DX = 0.0 ! ! A53 A(4,10,15) 102.9685 -DE/DX = 0.0 ! ! A54 A(4,10,16) 90.4347 -DE/DX = 0.0 ! ! A55 A(11,10,15) 118.9942 -DE/DX = 0.0 ! ! A56 A(11,10,16) 120.0807 -DE/DX = 0.0 ! ! A57 A(15,10,16) 119.376 -DE/DX = 0.0 ! ! A58 A(4,11,6) 48.4024 -DE/DX = 0.0 ! ! A59 A(4,11,12) 123.1017 -DE/DX = 0.0 ! ! A60 A(4,11,17) 81.9765 -DE/DX = 0.0 ! ! A61 A(6,11,10) 124.7935 -DE/DX = 0.0 ! ! A62 A(6,11,17) 86.8242 -DE/DX = 0.0 ! ! A63 A(10,11,12) 119.5989 -DE/DX = 0.0 ! ! A64 A(10,11,17) 120.0592 -DE/DX = 0.0 ! ! A65 A(12,11,17) 115.9876 -DE/DX = 0.0 ! ! A66 A(2,12,13) 88.1739 -DE/DX = 0.0 ! ! A67 A(2,12,18) 82.4181 -DE/DX = 0.0 ! ! A68 A(2,12,23) 155.783 -DE/DX = 0.0 ! ! A69 A(6,12,13) 97.2059 -DE/DX = 0.0 ! ! A70 A(6,12,23) 152.3618 -DE/DX = 0.0 ! ! A71 A(11,12,13) 112.5931 -DE/DX = 0.0 ! ! A72 A(11,12,18) 111.4102 -DE/DX = 0.0 ! ! A73 A(11,12,23) 105.9852 -DE/DX = 0.0 ! ! A74 A(13,12,18) 111.6625 -DE/DX = 0.0 ! ! A75 A(13,12,23) 108.5243 -DE/DX = 0.0 ! ! A76 A(18,12,23) 106.2561 -DE/DX = 0.0 ! ! A77 A(3,13,12) 88.1641 -DE/DX = 0.0 ! ! A78 A(3,13,19) 82.4172 -DE/DX = 0.0 ! ! A79 A(3,13,22) 155.7858 -DE/DX = 0.0 ! ! A80 A(7,13,12) 97.1764 -DE/DX = 0.0 ! ! A81 A(7,13,22) 152.3985 -DE/DX = 0.0 ! ! A82 A(12,13,14) 112.5897 -DE/DX = 0.0 ! ! A83 A(12,13,19) 111.6686 -DE/DX = 0.0 ! ! A84 A(12,13,22) 108.5167 -DE/DX = 0.0 ! ! A85 A(14,13,19) 111.3978 -DE/DX = 0.0 ! ! A86 A(14,13,22) 105.9876 -DE/DX = 0.0 ! ! A87 A(19,13,22) 106.272 -DE/DX = 0.0 ! ! A88 A(5,14,7) 48.4034 -DE/DX = 0.0 ! ! A89 A(5,14,13) 123.102 -DE/DX = 0.0 ! ! A90 A(5,14,20) 81.9633 -DE/DX = 0.0 ! ! A91 A(7,14,15) 124.7969 -DE/DX = 0.0 ! ! A92 A(7,14,20) 86.8338 -DE/DX = 0.0 ! ! A93 A(13,14,15) 119.5993 -DE/DX = 0.0 ! ! A94 A(13,14,20) 115.9847 -DE/DX = 0.0 ! ! A95 A(15,14,20) 120.0596 -DE/DX = 0.0 ! ! A96 A(3,15,10) 89.7462 -DE/DX = 0.0 ! ! A97 A(3,15,21) 112.6463 -DE/DX = 0.0 ! ! A98 A(5,15,10) 102.9794 -DE/DX = 0.0 ! ! A99 A(5,15,21) 90.4359 -DE/DX = 0.0 ! ! A100 A(10,15,14) 118.9922 -DE/DX = 0.0 ! ! A101 A(10,15,21) 119.3759 -DE/DX = 0.0 ! ! A102 A(14,15,21) 120.0826 -DE/DX = 0.0 ! ! A103 A(1,18,9) 50.1556 -DE/DX = 0.0 ! ! A104 A(1,18,12) 109.6582 -DE/DX = 0.0 ! ! A105 A(9,18,12) 123.7748 -DE/DX = 0.0 ! ! A106 A(1,19,8) 50.1556 -DE/DX = 0.0 ! ! A107 A(1,19,13) 109.6263 -DE/DX = 0.0 ! ! A108 A(8,19,13) 123.799 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 6.7429 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -174.2819 -DE/DX = 0.0 ! ! D3 D(7,1,6,11) 62.352 -DE/DX = 0.0 ! ! D4 D(7,1,6,12) 80.2935 -DE/DX = 0.0 ! ! D5 D(19,1,6,2) -62.4274 -DE/DX = 0.0 ! ! D6 D(19,1,6,9) 116.5478 -DE/DX = 0.0 ! ! D7 D(19,1,6,11) -6.8183 -DE/DX = 0.0 ! ! D8 D(19,1,6,12) 11.1232 -DE/DX = 0.0 ! ! D9 D(6,1,7,3) -6.7407 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) 174.2864 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -80.3018 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) -62.3406 -DE/DX = 0.0 ! ! D13 D(18,1,7,3) 62.4693 -DE/DX = 0.0 ! ! D14 D(18,1,7,8) -116.5036 -DE/DX = 0.0 ! ! D15 D(18,1,7,13) -11.0918 -DE/DX = 0.0 ! ! D16 D(18,1,7,14) 6.8694 -DE/DX = 0.0 ! ! D17 D(7,1,18,9) -133.6535 -DE/DX = 0.0 ! ! D18 D(7,1,18,12) -15.5685 -DE/DX = 0.0 ! ! D19 D(19,1,18,9) -170.2522 -DE/DX = 0.0 ! ! D20 D(19,1,18,12) -52.1673 -DE/DX = 0.0 ! ! D21 D(6,1,19,8) 133.6475 -DE/DX = 0.0 ! ! D22 D(6,1,19,13) 15.507 -DE/DX = 0.0 ! ! D23 D(18,1,19,8) 170.2915 -DE/DX = 0.0 ! ! D24 D(18,1,19,13) 52.1509 -DE/DX = 0.0 ! ! D25 D(4,2,3,5) 0.0314 -DE/DX = 0.0 ! ! D26 D(4,2,3,7) 153.0004 -DE/DX = 0.0 ! ! D27 D(4,2,3,13) -131.4982 -DE/DX = 0.0 ! ! D28 D(4,2,3,14) -104.0753 -DE/DX = 0.0 ! ! D29 D(4,2,3,15) -78.9895 -DE/DX = 0.0 ! ! D30 D(4,2,3,20) -103.5514 -DE/DX = 0.0 ! ! D31 D(6,2,3,5) -152.9649 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) 0.0041 -DE/DX = 0.0 ! ! D33 D(6,2,3,13) 75.5056 -DE/DX = 0.0 ! ! D34 D(6,2,3,14) 102.9284 -DE/DX = 0.0 ! ! D35 D(6,2,3,15) 128.0143 -DE/DX = 0.0 ! ! D36 D(6,2,3,20) 103.4523 -DE/DX = 0.0 ! ! D37 D(10,2,3,5) 79.0298 -DE/DX = 0.0 ! ! D38 D(10,2,3,7) -128.0012 -DE/DX = 0.0 ! ! D39 D(10,2,3,13) -52.4998 -DE/DX = 0.0 ! ! D40 D(10,2,3,14) -25.0769 -DE/DX = 0.0 ! ! D41 D(10,2,3,15) 0.0089 -DE/DX = 0.0 ! ! D42 D(10,2,3,20) -24.553 -DE/DX = 0.0 ! ! D43 D(11,2,3,5) 104.1267 -DE/DX = 0.0 ! ! D44 D(11,2,3,7) -102.9042 -DE/DX = 0.0 ! ! D45 D(11,2,3,13) -27.4028 -DE/DX = 0.0 ! ! D46 D(11,2,3,14) 0.02 -DE/DX = 0.0 ! ! D47 D(11,2,3,15) 25.1059 -DE/DX = 0.0 ! ! D48 D(11,2,3,20) 0.5439 -DE/DX = 0.0 ! ! D49 D(12,2,3,5) 131.5385 -DE/DX = 0.0 ! ! D50 D(12,2,3,7) -75.4925 -DE/DX = 0.0 ! ! D51 D(12,2,3,13) 0.0089 -DE/DX = 0.0 ! ! D52 D(12,2,3,14) 27.4318 -DE/DX = 0.0 ! ! D53 D(12,2,3,15) 52.5176 -DE/DX = 0.0 ! ! D54 D(12,2,3,20) 27.9557 -DE/DX = 0.0 ! ! D55 D(17,2,3,5) 103.6195 -DE/DX = 0.0 ! ! D56 D(17,2,3,7) -103.4115 -DE/DX = 0.0 ! ! D57 D(17,2,3,13) -27.9101 -DE/DX = 0.0 ! ! D58 D(17,2,3,14) -0.4872 -DE/DX = 0.0 ! ! D59 D(17,2,3,15) 24.5986 -DE/DX = 0.0 ! ! D60 D(17,2,3,20) 0.0367 -DE/DX = 0.0 ! ! D61 D(3,2,6,1) -4.0536 -DE/DX = 0.0 ! ! D62 D(3,2,6,9) 177.097 -DE/DX = 0.0 ! ! D63 D(3,2,6,18) -88.9759 -DE/DX = 0.0 ! ! D64 D(4,2,6,1) -159.2368 -DE/DX = 0.0 ! ! D65 D(4,2,6,9) 21.9138 -DE/DX = 0.0 ! ! D66 D(4,2,6,18) 115.8409 -DE/DX = 0.0 ! ! D67 D(10,2,6,1) 99.8242 -DE/DX = 0.0 ! ! D68 D(10,2,6,9) -79.0251 -DE/DX = 0.0 ! ! D69 D(10,2,6,18) 14.9019 -DE/DX = 0.0 ! ! D70 D(17,2,6,1) 128.8245 -DE/DX = 0.0 ! ! D71 D(17,2,6,9) -50.0249 -DE/DX = 0.0 ! ! D72 D(17,2,6,18) 43.9022 -DE/DX = 0.0 ! ! D73 D(3,2,10,15) -0.0175 -DE/DX = 0.0 ! ! D74 D(3,2,10,16) -121.9979 -DE/DX = 0.0 ! ! D75 D(6,2,10,15) -112.6106 -DE/DX = 0.0 ! ! D76 D(6,2,10,16) 125.4089 -DE/DX = 0.0 ! ! D77 D(12,2,10,15) -92.1124 -DE/DX = 0.0 ! ! D78 D(12,2,10,16) 145.9071 -DE/DX = 0.0 ! ! D79 D(17,2,10,15) -154.4606 -DE/DX = 0.0 ! ! D80 D(17,2,10,16) 83.559 -DE/DX = 0.0 ! ! D81 D(3,2,12,13) -0.0166 -DE/DX = 0.0 ! ! D82 D(3,2,12,18) 112.1206 -DE/DX = 0.0 ! ! D83 D(3,2,12,23) -134.7684 -DE/DX = 0.0 ! ! D84 D(4,2,12,13) 135.5375 -DE/DX = 0.0 ! ! D85 D(4,2,12,18) -112.3253 -DE/DX = 0.0 ! ! D86 D(4,2,12,23) 0.7857 -DE/DX = 0.0 ! ! D87 D(10,2,12,13) 88.9144 -DE/DX = 0.0 ! ! D88 D(10,2,12,18) -158.9484 -DE/DX = 0.0 ! ! D89 D(10,2,12,23) -45.8374 -DE/DX = 0.0 ! ! D90 D(17,2,12,13) 151.0151 -DE/DX = 0.0 ! ! D91 D(17,2,12,18) -96.8477 -DE/DX = 0.0 ! ! D92 D(17,2,12,23) 16.2633 -DE/DX = 0.0 ! ! D93 D(2,3,7,1) 4.0467 -DE/DX = 0.0 ! ! D94 D(2,3,7,8) -177.1067 -DE/DX = 0.0 ! ! D95 D(2,3,7,19) 89.0231 -DE/DX = 0.0 ! ! D96 D(5,3,7,1) 159.197 -DE/DX = 0.0 ! ! D97 D(5,3,7,8) -21.9564 -DE/DX = 0.0 ! ! D98 D(5,3,7,19) -115.8266 -DE/DX = 0.0 ! ! D99 D(15,3,7,1) -99.8233 -DE/DX = 0.0 ! ! D100 D(15,3,7,8) 79.0233 -DE/DX = 0.0 ! ! D101 D(15,3,7,19) -14.8469 -DE/DX = 0.0 ! ! D102 D(20,3,7,1) -128.8504 -DE/DX = 0.0 ! ! D103 D(20,3,7,8) 49.9962 -DE/DX = 0.0 ! ! D104 D(20,3,7,19) -43.874 -DE/DX = 0.0 ! ! D105 D(2,3,13,12) -0.0166 -DE/DX = 0.0 ! ! D106 D(2,3,13,19) -112.1617 -DE/DX = 0.0 ! ! D107 D(2,3,13,22) 134.6865 -DE/DX = 0.0 ! ! D108 D(5,3,13,12) -135.573 -DE/DX = 0.0 ! ! D109 D(5,3,13,19) 112.282 -DE/DX = 0.0 ! ! D110 D(5,3,13,22) -0.8698 -DE/DX = 0.0 ! ! D111 D(15,3,13,12) -88.925 -DE/DX = 0.0 ! ! D112 D(15,3,13,19) 158.93 -DE/DX = 0.0 ! ! D113 D(15,3,13,22) 45.7782 -DE/DX = 0.0 ! ! D114 D(20,3,13,12) -151.0258 -DE/DX = 0.0 ! ! D115 D(20,3,13,19) 96.8291 -DE/DX = 0.0 ! ! D116 D(20,3,13,22) -16.3227 -DE/DX = 0.0 ! ! D117 D(2,3,15,10) -0.0175 -DE/DX = 0.0 ! ! D118 D(2,3,15,21) 121.966 -DE/DX = 0.0 ! ! D119 D(7,3,15,10) 112.5664 -DE/DX = 0.0 ! ! D120 D(7,3,15,21) -125.4502 -DE/DX = 0.0 ! ! D121 D(13,3,15,10) 92.108 -DE/DX = 0.0 ! ! D122 D(13,3,15,21) -145.9085 -DE/DX = 0.0 ! ! D123 D(20,3,15,10) 154.4595 -DE/DX = 0.0 ! ! D124 D(20,3,15,21) -83.5571 -DE/DX = 0.0 ! ! D125 D(2,4,10,11) 61.2177 -DE/DX = 0.0 ! ! D126 D(3,5,14,15) 108.9913 -DE/DX = 0.0 ! ! D127 D(1,6,11,4) -123.189 -DE/DX = 0.0 ! ! D128 D(1,6,11,10) -80.3629 -DE/DX = 0.0 ! ! D129 D(1,6,11,17) 154.7244 -DE/DX = 0.0 ! ! D130 D(9,6,11,4) 103.2139 -DE/DX = 0.0 ! ! D131 D(9,6,11,10) 146.04 -DE/DX = 0.0 ! ! D132 D(9,6,11,17) 21.1273 -DE/DX = 0.0 ! ! D133 D(18,6,11,4) -179.643 -DE/DX = 0.0 ! ! D134 D(18,6,11,10) -136.8169 -DE/DX = 0.0 ! ! D135 D(18,6,11,17) 98.2704 -DE/DX = 0.0 ! ! D136 D(1,6,12,13) -34.6631 -DE/DX = 0.0 ! ! D137 D(1,6,12,23) 124.0521 -DE/DX = 0.0 ! ! D138 D(9,6,12,13) -157.4269 -DE/DX = 0.0 ! ! D139 D(9,6,12,23) 1.2884 -DE/DX = 0.0 ! ! D140 D(1,7,13,12) 34.6233 -DE/DX = 0.0 ! ! D141 D(1,7,13,22) -124.0768 -DE/DX = 0.0 ! ! D142 D(8,7,13,12) 157.3868 -DE/DX = 0.0 ! ! D143 D(8,7,13,22) -1.3134 -DE/DX = 0.0 ! ! D144 D(1,7,14,5) 123.1735 -DE/DX = 0.0 ! ! D145 D(1,7,14,15) 80.3115 -DE/DX = 0.0 ! ! D146 D(1,7,14,20) -154.766 -DE/DX = 0.0 ! ! D147 D(8,7,14,5) -103.2268 -DE/DX = 0.0 ! ! D148 D(8,7,14,15) -146.0888 -DE/DX = 0.0 ! ! D149 D(8,7,14,20) -21.1663 -DE/DX = 0.0 ! ! D150 D(19,7,14,5) 179.6894 -DE/DX = 0.0 ! ! D151 D(19,7,14,15) 136.8274 -DE/DX = 0.0 ! ! D152 D(19,7,14,20) -98.2502 -DE/DX = 0.0 ! ! D153 D(15,10,11,6) 60.5179 -DE/DX = 0.0 ! ! D154 D(15,10,11,12) -34.9226 -DE/DX = 0.0 ! ! D155 D(15,10,11,17) 169.4342 -DE/DX = 0.0 ! ! D156 D(16,10,11,6) -105.2041 -DE/DX = 0.0 ! ! D157 D(16,10,11,12) 159.3554 -DE/DX = 0.0 ! ! D158 D(16,10,11,17) 3.7122 -DE/DX = 0.0 ! ! D159 D(2,10,15,3) 0.0088 -DE/DX = 0.0 ! ! D160 D(2,10,15,5) -18.0817 -DE/DX = 0.0 ! ! D161 D(2,10,15,14) 49.7689 -DE/DX = 0.0 ! ! D162 D(2,10,15,21) -116.0546 -DE/DX = 0.0 ! ! D163 D(4,10,15,3) 18.1034 -DE/DX = 0.0 ! ! D164 D(4,10,15,5) 0.0129 -DE/DX = 0.0 ! ! D165 D(4,10,15,14) 67.8636 -DE/DX = 0.0 ! ! D166 D(4,10,15,21) -97.96 -DE/DX = 0.0 ! ! D167 D(11,10,15,3) -49.7556 -DE/DX = 0.0 ! ! D168 D(11,10,15,5) -67.8462 -DE/DX = 0.0 ! ! D169 D(11,10,15,14) 0.0045 -DE/DX = 0.0 ! ! D170 D(11,10,15,21) -165.819 -DE/DX = 0.0 ! ! D171 D(16,10,15,3) 116.0684 -DE/DX = 0.0 ! ! D172 D(16,10,15,5) 97.9779 -DE/DX = 0.0 ! ! D173 D(16,10,15,14) 165.8285 -DE/DX = 0.0 ! ! D174 D(16,10,15,21) 0.005 -DE/DX = 0.0 ! ! D175 D(4,11,12,13) -72.9558 -DE/DX = 0.0 ! ! D176 D(4,11,12,18) 53.3873 -DE/DX = 0.0 ! ! D177 D(4,11,12,23) 168.5441 -DE/DX = 0.0 ! ! D178 D(10,11,12,13) 32.8313 -DE/DX = 0.0 ! ! D179 D(10,11,12,18) 159.1743 -DE/DX = 0.0 ! ! D180 D(10,11,12,23) -85.6689 -DE/DX = 0.0 ! ! D181 D(17,11,12,13) -170.5659 -DE/DX = 0.0 ! ! D182 D(17,11,12,18) -44.2228 -DE/DX = 0.0 ! ! D183 D(17,11,12,23) 70.934 -DE/DX = 0.0 ! ! D184 D(2,12,13,3) 0.0078 -DE/DX = 0.0 ! ! D185 D(2,12,13,7) 28.136 -DE/DX = 0.0 ! ! D186 D(2,12,13,14) -45.0904 -DE/DX = 0.0 ! ! D187 D(2,12,13,19) 81.1026 -DE/DX = 0.0 ! ! D188 D(2,12,13,22) -162.0875 -DE/DX = 0.0 ! ! D189 D(6,12,13,3) -28.1137 -DE/DX = 0.0 ! ! D190 D(6,12,13,7) 0.0144 -DE/DX = 0.0 ! ! D191 D(6,12,13,14) -73.212 -DE/DX = 0.0 ! ! D192 D(6,12,13,19) 52.981 -DE/DX = 0.0 ! ! D193 D(6,12,13,22) 169.7909 -DE/DX = 0.0 ! ! D194 D(11,12,13,3) 45.1149 -DE/DX = 0.0 ! ! D195 D(11,12,13,7) 73.2431 -DE/DX = 0.0 ! ! D196 D(11,12,13,14) 0.0167 -DE/DX = 0.0 ! ! D197 D(11,12,13,19) 126.2097 -DE/DX = 0.0 ! ! D198 D(11,12,13,22) -116.9805 -DE/DX = 0.0 ! ! D199 D(18,12,13,3) -81.0925 -DE/DX = 0.0 ! ! D200 D(18,12,13,7) -52.9643 -DE/DX = 0.0 ! ! D201 D(18,12,13,14) -126.1907 -DE/DX = 0.0 ! ! D202 D(18,12,13,19) 0.0023 -DE/DX = 0.0 ! ! D203 D(18,12,13,22) 116.8121 -DE/DX = 0.0 ! ! D204 D(23,12,13,3) 162.1159 -DE/DX = 0.0 ! ! D205 D(23,12,13,7) -169.7559 -DE/DX = 0.0 ! ! D206 D(23,12,13,14) 117.0177 -DE/DX = 0.0 ! ! D207 D(23,12,13,19) -116.7893 -DE/DX = 0.0 ! ! D208 D(23,12,13,22) 0.0205 -DE/DX = 0.0 ! ! D209 D(2,12,18,1) -35.3333 -DE/DX = 0.0 ! ! D210 D(2,12,18,9) 19.2456 -DE/DX = 0.0 ! ! D211 D(11,12,18,1) -77.2034 -DE/DX = 0.0 ! ! D212 D(11,12,18,9) -22.6245 -DE/DX = 0.0 ! ! D213 D(13,12,18,1) 49.6493 -DE/DX = 0.0 ! ! D214 D(13,12,18,9) 104.2282 -DE/DX = 0.0 ! ! D215 D(23,12,18,1) 167.8071 -DE/DX = 0.0 ! ! D216 D(23,12,18,9) -137.6139 -DE/DX = 0.0 ! ! D217 D(12,13,14,5) 72.9533 -DE/DX = 0.0 ! ! D218 D(12,13,14,15) -32.8586 -DE/DX = 0.0 ! ! D219 D(12,13,14,20) 170.5439 -DE/DX = 0.0 ! ! D220 D(19,13,14,5) -53.3853 -DE/DX = 0.0 ! ! D221 D(19,13,14,15) -159.1972 -DE/DX = 0.0 ! ! D222 D(19,13,14,20) 44.2053 -DE/DX = 0.0 ! ! D223 D(22,13,14,5) -168.5561 -DE/DX = 0.0 ! ! D224 D(22,13,14,15) 85.6319 -DE/DX = 0.0 ! ! D225 D(22,13,14,20) -70.9655 -DE/DX = 0.0 ! ! D226 D(3,13,19,1) 35.3568 -DE/DX = 0.0 ! ! D227 D(3,13,19,8) -19.2031 -DE/DX = 0.0 ! ! D228 D(12,13,19,1) -49.6137 -DE/DX = 0.0 ! ! D229 D(12,13,19,8) -104.1736 -DE/DX = 0.0 ! ! D230 D(14,13,19,1) 77.2294 -DE/DX = 0.0 ! ! D231 D(14,13,19,8) 22.6695 -DE/DX = 0.0 ! ! D232 D(22,13,19,1) -167.7754 -DE/DX = 0.0 ! ! D233 D(22,13,19,8) 137.6646 -DE/DX = 0.0 ! ! D234 D(7,14,15,10) -60.5029 -DE/DX = 0.0 ! ! D235 D(7,14,15,21) 105.2183 -DE/DX = 0.0 ! ! D236 D(13,14,15,10) 34.9265 -DE/DX = 0.0 ! ! D237 D(13,14,15,21) -159.3523 -DE/DX = 0.0 ! ! D238 D(20,14,15,10) -169.4367 -DE/DX = 0.0 ! ! D239 D(20,14,15,21) -3.7155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967200 -0.000343 0.392798 2 6 0 0.386086 0.686597 -1.142154 3 6 0 0.385750 -0.686507 -1.142265 4 1 0 0.076120 1.320778 -1.937328 5 1 0 0.075835 -1.320177 -1.937904 6 6 0 1.438266 1.144288 -0.205037 7 6 0 1.437648 -1.144704 -0.205137 8 8 0 1.816790 -2.239356 0.072092 9 8 0 1.817967 2.238760 0.072141 10 6 0 -2.297677 0.699576 -0.654278 11 6 0 -1.372269 1.363135 0.107619 12 6 0 -0.941120 0.779036 1.441671 13 6 0 -0.941833 -0.779778 1.441202 14 6 0 -1.373144 -1.362603 0.106622 15 6 0 -2.298079 -0.698005 -0.654813 16 1 0 -2.851979 1.226445 -1.407145 17 1 0 -1.242327 2.423151 -0.006025 18 1 0 0.011172 1.176793 1.756469 19 1 0 0.010080 -1.178719 1.755797 20 1 0 -1.243798 -2.422609 -0.007767 21 1 0 -2.852619 -1.223977 -1.408133 22 1 0 -1.670612 -1.124166 2.167151 23 1 0 -1.669293 1.123790 2.168058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308221 0.000000 3 C 2.308295 1.373104 0.000000 4 H 3.278877 1.063281 2.181098 0.000000 5 H 3.278932 2.180967 1.063309 2.640955 0.000000 6 C 1.395478 1.481470 2.310410 2.210752 3.306453 7 C 1.395533 2.310292 1.481433 3.306485 2.210839 8 O 2.266860 3.475990 2.435955 4.443226 2.813521 9 O 2.266864 2.435981 3.476092 2.813305 4.443122 10 C 4.446957 2.727778 3.059434 2.768939 3.370557 11 C 3.618349 2.260851 2.975546 2.506279 3.671693 12 C 3.188400 2.906230 3.253479 3.570139 4.106388 13 C 3.188909 3.253821 2.906110 4.106462 3.570159 14 C 3.618777 2.975492 2.260649 3.671326 2.506277 15 C 4.447114 3.059308 2.727761 3.370037 2.769276 16 H 5.288600 3.293436 3.769938 2.977206 3.916514 17 H 4.041466 2.637828 3.689397 2.585239 4.413866 18 H 2.659190 2.963590 3.466245 3.697173 4.459533 19 H 2.660198 3.466829 2.963472 4.459935 3.696994 20 H 4.042070 3.689244 2.637530 4.413427 2.584998 21 H 5.288789 3.769648 3.293417 3.915781 2.977542 22 H 4.200593 4.296553 3.920766 5.086804 4.465420 23 H 4.199917 3.920870 4.296349 4.465363 5.086980 6 7 8 9 10 6 C 0.000000 7 C 2.288992 0.000000 8 O 3.416010 1.191162 0.000000 9 O 1.191163 3.416044 4.478116 0.000000 10 C 3.789044 4.189958 5.108206 4.453684 0.000000 11 C 2.836328 3.779247 4.811372 3.308411 1.370101 12 C 2.916596 3.474376 4.311903 3.408661 2.497912 13 C 3.475198 2.916425 3.408054 4.313049 2.901351 14 C 3.779638 2.836411 3.308409 4.811880 2.384599 15 C 4.190062 3.789117 4.453796 5.108315 1.397581 16 H 4.456233 5.046590 5.999777 5.002146 1.073150 17 H 2.976689 4.466710 5.577031 3.066840 2.122429 18 H 2.425935 3.357392 4.215146 2.688725 3.371976 19 H 3.358712 2.425772 2.687753 4.216908 3.829125 20 H 4.467117 2.976936 3.067109 5.577558 3.358076 21 H 5.046564 4.456442 5.002543 5.999678 2.139232 22 H 4.520872 3.910173 4.218399 5.279064 3.417559 23 H 3.910105 4.520089 5.277935 4.218650 2.922397 11 12 13 14 15 11 C 0.000000 12 C 1.518801 0.000000 13 C 2.560429 1.558814 0.000000 14 C 2.725738 2.560394 1.518821 0.000000 15 C 2.384685 2.901419 2.497873 1.370029 0.000000 16 H 2.121965 3.459380 3.973244 3.343892 2.139233 17 H 1.073980 2.211258 3.527537 3.789688 3.358147 18 H 2.160402 1.078966 2.199041 3.329693 3.829072 19 H 3.329925 2.199150 1.079010 2.160301 3.371902 20 H 3.789680 3.527466 2.211241 1.073978 2.122366 21 H 3.343963 3.973320 3.459353 2.121920 1.073151 22 H 3.243046 2.163483 1.084769 2.095500 2.922124 23 H 2.095452 1.084772 2.163582 3.243358 3.418027 16 17 18 19 20 16 H 0.000000 17 H 2.446676 0.000000 18 H 4.267148 2.496208 0.000000 19 H 4.896978 4.200715 2.355512 0.000000 20 H 4.226121 4.845761 4.200378 2.495923 0.000000 21 H 2.450422 4.226167 4.896907 4.267030 2.446640 22 H 4.438084 4.182055 2.879491 1.731160 2.568734 23 H 3.767142 2.568516 1.730947 2.879549 4.182369 21 22 23 21 H 0.000000 22 H 3.766930 0.000000 23 H 4.438627 2.247957 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 8 0 -1.967200 0.000344 0.392798 2 6 0 -0.386086 -0.686597 -1.142154 3 6 0 -0.385750 0.686507 -1.142265 4 1 0 -0.076120 -1.320778 -1.937328 5 1 0 -0.075835 1.320177 -1.937904 6 6 0 -1.438266 -1.144287 -0.205037 7 6 0 -1.437648 1.144705 -0.205137 8 8 0 -1.816789 2.239357 0.072092 9 8 0 -1.817968 -2.238759 0.072141 10 6 0 2.297677 -0.699577 -0.654278 11 6 0 1.372269 -1.363135 0.107619 12 6 0 0.941120 -0.779036 1.441671 13 6 0 0.941833 0.779778 1.441202 14 6 0 1.373145 1.362603 0.106622 15 6 0 2.298079 0.698004 -0.654813 16 1 0 2.851979 -1.226446 -1.407145 17 1 0 1.242326 -2.423151 -0.006025 18 1 0 -0.011172 -1.176793 1.756469 19 1 0 -0.010080 1.178719 1.755797 20 1 0 1.243799 2.422609 -0.007767 21 1 0 2.852619 1.223976 -1.408133 22 1 0 1.670612 1.124165 2.167151 23 1 0 1.669293 -1.123791 2.168058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023172 0.9007977 0.6865306 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\14-Mar-2013\0\\ # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\O,1.9672,-0.000343,0.392798\C,0.386086,0.686597,-1.14215 4\C,0.38575,-0.686507,-1.142265\H,0.07612,1.320778,-1.937328\H,0.07583 5,-1.320177,-1.937904\C,1.438266,1.144288,-0.205037\C,1.437648,-1.1447 04,-0.205137\O,1.81679,-2.239356,0.072092\O,1.817967,2.23876,0.072141\ C,-2.297677,0.699576,-0.654278\C,-1.372269,1.363135,0.107619\C,-0.9411 2,0.779036,1.441671\C,-0.941833,-0.779778,1.441202\C,-1.373144,-1.3626 03,0.106622\C,-2.298079,-0.698005,-0.654813\H,-2.851979,1.226445,-1.40 7145\H,-1.242327,2.423151,-0.006025\H,0.011172,1.176793,1.756469\H,0.0 1008,-1.178719,1.755797\H,-1.243798,-2.422609,-0.007767\H,-2.852619,-1 .223977,-1.408133\H,-1.670612,-1.124166,2.167151\H,-1.669293,1.12379,2 .168058\\Version=EM64L-G09RevC.01\State=1-A\HF=-605.6035912\RMSD=3.983 e-09\RMSF=2.067e-05\Dipole=-2.1687076,0.0004397,-0.8683784\Polar=0.,0. ,0.,0.,0.,0.\Quadrupole=-4.2819281,-3.2595742,7.5415023,-0.0014607,-1. 5530115,0.0010401\PG=C01 [X(C10H10O3)]\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 2 minutes 22.5 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:54:15 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.9672,-0.000343,0.392798 C,0,0.386086,0.686597,-1.142154 C,0,0.38575,-0.686507,-1.142265 H,0,0.07612,1.320778,-1.937328 H,0,0.075835,-1.320177,-1.937904 C,0,1.438266,1.144288,-0.205037 C,0,1.437648,-1.144704,-0.205137 O,0,1.81679,-2.239356,0.072092 O,0,1.817967,2.23876,0.072141 C,0,-2.297677,0.699576,-0.654278 C,0,-1.372269,1.363135,0.107619 C,0,-0.94112,0.779036,1.441671 C,0,-0.941833,-0.779778,1.441202 C,0,-1.373144,-1.362603,0.106622 C,0,-2.298079,-0.698005,-0.654813 H,0,-2.851979,1.226445,-1.407145 H,0,-1.242327,2.423151,-0.006025 H,0,0.011172,1.176793,1.756469 H,0,0.01008,-1.178719,1.755797 H,0,-1.243798,-2.422609,-0.007767 H,0,-2.852619,-1.223977,-1.408133 H,0,-1.670612,-1.124166,2.167151 H,0,-1.669293,1.12379,2.168058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,18) 2.6592 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.6602 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3731 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0633 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4815 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.7278 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.2609 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.9062 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.6378 calculate D2E/DX2 analytically ! ! R12 R(3,5) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4814 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.9061 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.2606 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.7278 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.6375 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.7689 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.5063 calculate D2E/DX2 analytically ! ! R20 R(5,14) 2.5063 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.7693 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.8363 calculate D2E/DX2 analytically ! ! R24 R(6,12) 2.9166 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.4259 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.1912 calculate D2E/DX2 analytically ! ! R27 R(7,13) 2.9164 calculate D2E/DX2 analytically ! ! R28 R(7,14) 2.8364 calculate D2E/DX2 analytically ! ! R29 R(7,19) 2.4258 calculate D2E/DX2 analytically ! ! R30 R(8,19) 2.6878 calculate D2E/DX2 analytically ! ! R31 R(9,18) 2.6887 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.3701 calculate D2E/DX2 analytically ! ! R33 R(10,15) 1.3976 calculate D2E/DX2 analytically ! ! R34 R(10,16) 1.0731 calculate D2E/DX2 analytically ! ! R35 R(11,12) 1.5188 calculate D2E/DX2 analytically ! ! R36 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R37 R(12,13) 1.5588 calculate D2E/DX2 analytically ! ! R38 R(12,18) 1.079 calculate D2E/DX2 analytically ! ! R39 R(12,23) 1.0848 calculate D2E/DX2 analytically ! ! R40 R(13,14) 1.5188 calculate D2E/DX2 analytically ! ! R41 R(13,19) 1.079 calculate D2E/DX2 analytically ! ! R42 R(13,22) 1.0848 calculate D2E/DX2 analytically ! ! R43 R(14,15) 1.37 calculate D2E/DX2 analytically ! ! R44 R(14,20) 1.074 calculate D2E/DX2 analytically ! ! R45 R(15,21) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.1956 calculate D2E/DX2 analytically ! ! A2 A(6,1,19) 107.6971 calculate D2E/DX2 analytically ! ! A3 A(7,1,18) 107.6736 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 52.5674 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 126.6058 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 108.0091 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 90.2597 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 107.4032 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 91.8204 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 131.1636 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 119.725 calculate D2E/DX2 analytically ! ! A12 A(4,2,12) 120.8496 calculate D2E/DX2 analytically ! ! A13 A(4,2,17) 75.4922 calculate D2E/DX2 analytically ! ! A14 A(6,2,10) 125.7437 calculate D2E/DX2 analytically ! ! A15 A(6,2,17) 87.8573 calculate D2E/DX2 analytically ! ! A16 A(10,2,12) 52.5209 calculate D2E/DX2 analytically ! ! A17 A(10,2,17) 46.5646 calculate D2E/DX2 analytically ! ! A18 A(12,2,17) 46.7026 calculate D2E/DX2 analytically ! ! A19 A(2,3,5) 126.5892 calculate D2E/DX2 analytically ! ! A20 A(2,3,7) 108.0031 calculate D2E/DX2 analytically ! ! A21 A(2,3,13) 91.8415 calculate D2E/DX2 analytically ! ! A22 A(2,3,14) 107.4106 calculate D2E/DX2 analytically ! ! A23 A(2,3,15) 90.2545 calculate D2E/DX2 analytically ! ! A24 A(2,3,20) 131.1739 calculate D2E/DX2 analytically ! ! A25 A(5,3,7) 119.734 calculate D2E/DX2 analytically ! ! A26 A(5,3,13) 120.8584 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 75.4938 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 125.7516 calculate D2E/DX2 analytically ! ! A29 A(7,3,20) 87.8802 calculate D2E/DX2 analytically ! ! A30 A(13,3,15) 52.5215 calculate D2E/DX2 analytically ! ! A31 A(13,3,20) 46.7055 calculate D2E/DX2 analytically ! ! A32 A(15,3,20) 46.5658 calculate D2E/DX2 analytically ! ! A33 A(1,6,2) 106.6656 calculate D2E/DX2 analytically ! ! A34 A(1,6,9) 122.2185 calculate D2E/DX2 analytically ! ! A35 A(1,6,11) 113.0573 calculate D2E/DX2 analytically ! ! A36 A(1,6,12) 87.9724 calculate D2E/DX2 analytically ! ! A37 A(2,6,9) 131.1061 calculate D2E/DX2 analytically ! ! A38 A(2,6,18) 95.6123 calculate D2E/DX2 analytically ! ! A39 A(9,6,11) 102.6691 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 104.1073 calculate D2E/DX2 analytically ! ! A41 A(11,6,18) 47.6948 calculate D2E/DX2 analytically ! ! A42 A(1,7,3) 106.6696 calculate D2E/DX2 analytically ! ! A43 A(1,7,8) 122.2136 calculate D2E/DX2 analytically ! ! A44 A(1,7,13) 88.0012 calculate D2E/DX2 analytically ! ! A45 A(1,7,14) 113.075 calculate D2E/DX2 analytically ! ! A46 A(3,7,8) 131.107 calculate D2E/DX2 analytically ! ! A47 A(3,7,19) 95.6144 calculate D2E/DX2 analytically ! ! A48 A(8,7,13) 104.0815 calculate D2E/DX2 analytically ! ! A49 A(8,7,14) 102.6645 calculate D2E/DX2 analytically ! ! A50 A(14,7,19) 47.6922 calculate D2E/DX2 analytically ! ! A51 A(2,10,15) 89.7397 calculate D2E/DX2 analytically ! ! A52 A(2,10,16) 112.6465 calculate D2E/DX2 analytically ! ! A53 A(4,10,15) 102.9685 calculate D2E/DX2 analytically ! ! A54 A(4,10,16) 90.4347 calculate D2E/DX2 analytically ! ! A55 A(11,10,15) 118.9942 calculate D2E/DX2 analytically ! ! A56 A(11,10,16) 120.0807 calculate D2E/DX2 analytically ! ! A57 A(15,10,16) 119.376 calculate D2E/DX2 analytically ! ! A58 A(4,11,6) 48.4024 calculate D2E/DX2 analytically ! ! A59 A(4,11,12) 123.1017 calculate D2E/DX2 analytically ! ! A60 A(4,11,17) 81.9765 calculate D2E/DX2 analytically ! ! A61 A(6,11,10) 124.7935 calculate D2E/DX2 analytically ! ! A62 A(6,11,17) 86.8242 calculate D2E/DX2 analytically ! ! A63 A(10,11,12) 119.5989 calculate D2E/DX2 analytically ! ! A64 A(10,11,17) 120.0592 calculate D2E/DX2 analytically ! ! A65 A(12,11,17) 115.9876 calculate D2E/DX2 analytically ! ! A66 A(2,12,13) 88.1739 calculate D2E/DX2 analytically ! ! A67 A(2,12,18) 82.4181 calculate D2E/DX2 analytically ! ! A68 A(2,12,23) 155.783 calculate D2E/DX2 analytically ! ! A69 A(6,12,13) 97.2059 calculate D2E/DX2 analytically ! ! A70 A(6,12,23) 152.3618 calculate D2E/DX2 analytically ! ! A71 A(11,12,13) 112.5931 calculate D2E/DX2 analytically ! ! A72 A(11,12,18) 111.4102 calculate D2E/DX2 analytically ! ! A73 A(11,12,23) 105.9852 calculate D2E/DX2 analytically ! ! A74 A(13,12,18) 111.6625 calculate D2E/DX2 analytically ! ! A75 A(13,12,23) 108.5243 calculate D2E/DX2 analytically ! ! A76 A(18,12,23) 106.2561 calculate D2E/DX2 analytically ! ! A77 A(3,13,12) 88.1641 calculate D2E/DX2 analytically ! ! A78 A(3,13,19) 82.4172 calculate D2E/DX2 analytically ! ! A79 A(3,13,22) 155.7858 calculate D2E/DX2 analytically ! ! A80 A(7,13,12) 97.1764 calculate D2E/DX2 analytically ! ! A81 A(7,13,22) 152.3985 calculate D2E/DX2 analytically ! ! A82 A(12,13,14) 112.5897 calculate D2E/DX2 analytically ! ! A83 A(12,13,19) 111.6686 calculate D2E/DX2 analytically ! ! A84 A(12,13,22) 108.5167 calculate D2E/DX2 analytically ! ! A85 A(14,13,19) 111.3978 calculate D2E/DX2 analytically ! ! A86 A(14,13,22) 105.9876 calculate D2E/DX2 analytically ! ! A87 A(19,13,22) 106.272 calculate D2E/DX2 analytically ! ! A88 A(5,14,7) 48.4034 calculate D2E/DX2 analytically ! ! A89 A(5,14,13) 123.102 calculate D2E/DX2 analytically ! ! A90 A(5,14,20) 81.9633 calculate D2E/DX2 analytically ! ! A91 A(7,14,15) 124.7969 calculate D2E/DX2 analytically ! ! A92 A(7,14,20) 86.8338 calculate D2E/DX2 analytically ! ! A93 A(13,14,15) 119.5993 calculate D2E/DX2 analytically ! ! A94 A(13,14,20) 115.9847 calculate D2E/DX2 analytically ! ! A95 A(15,14,20) 120.0596 calculate D2E/DX2 analytically ! ! A96 A(3,15,10) 89.7462 calculate D2E/DX2 analytically ! ! A97 A(3,15,21) 112.6463 calculate D2E/DX2 analytically ! ! A98 A(5,15,10) 102.9794 calculate D2E/DX2 analytically ! ! A99 A(5,15,21) 90.4359 calculate D2E/DX2 analytically ! ! A100 A(10,15,14) 118.9922 calculate D2E/DX2 analytically ! ! A101 A(10,15,21) 119.3759 calculate D2E/DX2 analytically ! ! A102 A(14,15,21) 120.0826 calculate D2E/DX2 analytically ! ! A103 A(1,18,9) 50.1556 calculate D2E/DX2 analytically ! ! A104 A(1,18,12) 109.6582 calculate D2E/DX2 analytically ! ! A105 A(9,18,12) 123.7748 calculate D2E/DX2 analytically ! ! A106 A(1,19,8) 50.1556 calculate D2E/DX2 analytically ! ! A107 A(1,19,13) 109.6263 calculate D2E/DX2 analytically ! ! A108 A(8,19,13) 123.799 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) 6.7429 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) -174.2819 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,11) 62.352 calculate D2E/DX2 analytically ! ! D4 D(7,1,6,12) 80.2935 calculate D2E/DX2 analytically ! ! D5 D(19,1,6,2) -62.4274 calculate D2E/DX2 analytically ! ! D6 D(19,1,6,9) 116.5478 calculate D2E/DX2 analytically ! ! D7 D(19,1,6,11) -6.8183 calculate D2E/DX2 analytically ! ! D8 D(19,1,6,12) 11.1232 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,3) -6.7407 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,8) 174.2864 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -80.3018 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,14) -62.3406 calculate D2E/DX2 analytically ! ! D13 D(18,1,7,3) 62.4693 calculate D2E/DX2 analytically ! ! D14 D(18,1,7,8) -116.5036 calculate D2E/DX2 analytically ! ! D15 D(18,1,7,13) -11.0918 calculate D2E/DX2 analytically ! ! D16 D(18,1,7,14) 6.8694 calculate D2E/DX2 analytically ! ! D17 D(7,1,18,9) -133.6535 calculate D2E/DX2 analytically ! ! D18 D(7,1,18,12) -15.5685 calculate D2E/DX2 analytically ! ! D19 D(19,1,18,9) -170.2522 calculate D2E/DX2 analytically ! ! D20 D(19,1,18,12) -52.1673 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,8) 133.6475 calculate D2E/DX2 analytically ! ! D22 D(6,1,19,13) 15.507 calculate D2E/DX2 analytically ! ! D23 D(18,1,19,8) 170.2915 calculate D2E/DX2 analytically ! ! D24 D(18,1,19,13) 52.1509 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,5) 0.0314 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,7) 153.0004 calculate D2E/DX2 analytically ! ! D27 D(4,2,3,13) -131.4982 calculate D2E/DX2 analytically ! ! D28 D(4,2,3,14) -104.0753 calculate D2E/DX2 analytically ! ! D29 D(4,2,3,15) -78.9895 calculate D2E/DX2 analytically ! ! D30 D(4,2,3,20) -103.5514 calculate D2E/DX2 analytically ! ! D31 D(6,2,3,5) -152.9649 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) 0.0041 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,13) 75.5056 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,14) 102.9284 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,15) 128.0143 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,20) 103.4523 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,5) 79.0298 calculate D2E/DX2 analytically ! ! D38 D(10,2,3,7) -128.0012 calculate D2E/DX2 analytically ! ! D39 D(10,2,3,13) -52.4998 calculate D2E/DX2 analytically ! ! D40 D(10,2,3,14) -25.0769 calculate D2E/DX2 analytically ! ! D41 D(10,2,3,15) 0.0089 calculate D2E/DX2 analytically ! ! D42 D(10,2,3,20) -24.553 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,5) 104.1267 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,7) -102.9042 calculate D2E/DX2 analytically ! ! D45 D(11,2,3,13) -27.4028 calculate D2E/DX2 analytically ! ! D46 D(11,2,3,14) 0.02 calculate D2E/DX2 analytically ! ! D47 D(11,2,3,15) 25.1059 calculate D2E/DX2 analytically ! ! D48 D(11,2,3,20) 0.5439 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,5) 131.5385 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,7) -75.4925 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,13) 0.0089 calculate D2E/DX2 analytically ! ! D52 D(12,2,3,14) 27.4318 calculate D2E/DX2 analytically ! ! D53 D(12,2,3,15) 52.5176 calculate D2E/DX2 analytically ! ! D54 D(12,2,3,20) 27.9557 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,5) 103.6195 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,7) -103.4115 calculate D2E/DX2 analytically ! ! D57 D(17,2,3,13) -27.9101 calculate D2E/DX2 analytically ! ! D58 D(17,2,3,14) -0.4872 calculate D2E/DX2 analytically ! ! D59 D(17,2,3,15) 24.5986 calculate D2E/DX2 analytically ! ! D60 D(17,2,3,20) 0.0367 calculate D2E/DX2 analytically ! ! D61 D(3,2,6,1) -4.0536 calculate D2E/DX2 analytically ! ! D62 D(3,2,6,9) 177.097 calculate D2E/DX2 analytically ! ! D63 D(3,2,6,18) -88.9759 calculate D2E/DX2 analytically ! ! D64 D(4,2,6,1) -159.2368 calculate D2E/DX2 analytically ! ! D65 D(4,2,6,9) 21.9138 calculate D2E/DX2 analytically ! ! D66 D(4,2,6,18) 115.8409 calculate D2E/DX2 analytically ! ! D67 D(10,2,6,1) 99.8242 calculate D2E/DX2 analytically ! ! D68 D(10,2,6,9) -79.0251 calculate D2E/DX2 analytically ! ! D69 D(10,2,6,18) 14.9019 calculate D2E/DX2 analytically ! ! D70 D(17,2,6,1) 128.8245 calculate D2E/DX2 analytically ! ! D71 D(17,2,6,9) -50.0249 calculate D2E/DX2 analytically ! ! D72 D(17,2,6,18) 43.9022 calculate D2E/DX2 analytically ! ! D73 D(3,2,10,15) -0.0175 calculate D2E/DX2 analytically ! ! D74 D(3,2,10,16) -121.9979 calculate D2E/DX2 analytically ! ! D75 D(6,2,10,15) -112.6106 calculate D2E/DX2 analytically ! ! D76 D(6,2,10,16) 125.4089 calculate D2E/DX2 analytically ! ! D77 D(12,2,10,15) -92.1124 calculate D2E/DX2 analytically ! ! D78 D(12,2,10,16) 145.9071 calculate D2E/DX2 analytically ! ! D79 D(17,2,10,15) -154.4606 calculate D2E/DX2 analytically ! ! D80 D(17,2,10,16) 83.559 calculate D2E/DX2 analytically ! ! D81 D(3,2,12,13) -0.0166 calculate D2E/DX2 analytically ! ! D82 D(3,2,12,18) 112.1206 calculate D2E/DX2 analytically ! ! D83 D(3,2,12,23) -134.7684 calculate D2E/DX2 analytically ! ! D84 D(4,2,12,13) 135.5375 calculate D2E/DX2 analytically ! ! D85 D(4,2,12,18) -112.3253 calculate D2E/DX2 analytically ! ! D86 D(4,2,12,23) 0.7857 calculate D2E/DX2 analytically ! ! D87 D(10,2,12,13) 88.9144 calculate D2E/DX2 analytically ! ! D88 D(10,2,12,18) -158.9484 calculate D2E/DX2 analytically ! ! D89 D(10,2,12,23) -45.8374 calculate D2E/DX2 analytically ! ! D90 D(17,2,12,13) 151.0151 calculate D2E/DX2 analytically ! ! D91 D(17,2,12,18) -96.8477 calculate D2E/DX2 analytically ! ! D92 D(17,2,12,23) 16.2633 calculate D2E/DX2 analytically ! ! D93 D(2,3,7,1) 4.0467 calculate D2E/DX2 analytically ! ! D94 D(2,3,7,8) -177.1067 calculate D2E/DX2 analytically ! ! D95 D(2,3,7,19) 89.0231 calculate D2E/DX2 analytically ! ! D96 D(5,3,7,1) 159.197 calculate D2E/DX2 analytically ! ! D97 D(5,3,7,8) -21.9564 calculate D2E/DX2 analytically ! ! D98 D(5,3,7,19) -115.8266 calculate D2E/DX2 analytically ! ! D99 D(15,3,7,1) -99.8233 calculate D2E/DX2 analytically ! ! D100 D(15,3,7,8) 79.0233 calculate D2E/DX2 analytically ! ! D101 D(15,3,7,19) -14.8469 calculate D2E/DX2 analytically ! ! D102 D(20,3,7,1) -128.8504 calculate D2E/DX2 analytically ! ! D103 D(20,3,7,8) 49.9962 calculate D2E/DX2 analytically ! ! D104 D(20,3,7,19) -43.874 calculate D2E/DX2 analytically ! ! D105 D(2,3,13,12) -0.0166 calculate D2E/DX2 analytically ! ! D106 D(2,3,13,19) -112.1617 calculate D2E/DX2 analytically ! ! D107 D(2,3,13,22) 134.6865 calculate D2E/DX2 analytically ! ! D108 D(5,3,13,12) -135.573 calculate D2E/DX2 analytically ! ! D109 D(5,3,13,19) 112.282 calculate D2E/DX2 analytically ! ! D110 D(5,3,13,22) -0.8698 calculate D2E/DX2 analytically ! ! D111 D(15,3,13,12) -88.925 calculate D2E/DX2 analytically ! ! D112 D(15,3,13,19) 158.93 calculate D2E/DX2 analytically ! ! D113 D(15,3,13,22) 45.7782 calculate D2E/DX2 analytically ! ! D114 D(20,3,13,12) -151.0258 calculate D2E/DX2 analytically ! ! D115 D(20,3,13,19) 96.8291 calculate D2E/DX2 analytically ! ! D116 D(20,3,13,22) -16.3227 calculate D2E/DX2 analytically ! ! D117 D(2,3,15,10) -0.0175 calculate D2E/DX2 analytically ! ! D118 D(2,3,15,21) 121.966 calculate D2E/DX2 analytically ! ! D119 D(7,3,15,10) 112.5664 calculate D2E/DX2 analytically ! ! D120 D(7,3,15,21) -125.4502 calculate D2E/DX2 analytically ! ! D121 D(13,3,15,10) 92.108 calculate D2E/DX2 analytically ! ! D122 D(13,3,15,21) -145.9085 calculate D2E/DX2 analytically ! ! D123 D(20,3,15,10) 154.4595 calculate D2E/DX2 analytically ! ! D124 D(20,3,15,21) -83.5571 calculate D2E/DX2 analytically ! ! D125 D(2,4,10,11) 61.2177 calculate D2E/DX2 analytically ! ! D126 D(3,5,14,15) 108.9913 calculate D2E/DX2 analytically ! ! D127 D(1,6,11,4) -123.189 calculate D2E/DX2 analytically ! ! D128 D(1,6,11,10) -80.3629 calculate D2E/DX2 analytically ! ! D129 D(1,6,11,17) 154.7244 calculate D2E/DX2 analytically ! ! D130 D(9,6,11,4) 103.2139 calculate D2E/DX2 analytically ! ! D131 D(9,6,11,10) 146.04 calculate D2E/DX2 analytically ! ! D132 D(9,6,11,17) 21.1273 calculate D2E/DX2 analytically ! ! D133 D(18,6,11,4) -179.643 calculate D2E/DX2 analytically ! ! D134 D(18,6,11,10) -136.8169 calculate D2E/DX2 analytically ! ! D135 D(18,6,11,17) 98.2704 calculate D2E/DX2 analytically ! ! D136 D(1,6,12,13) -34.6631 calculate D2E/DX2 analytically ! ! D137 D(1,6,12,23) 124.0521 calculate D2E/DX2 analytically ! ! D138 D(9,6,12,13) -157.4269 calculate D2E/DX2 analytically ! ! D139 D(9,6,12,23) 1.2884 calculate D2E/DX2 analytically ! ! D140 D(1,7,13,12) 34.6233 calculate D2E/DX2 analytically ! ! D141 D(1,7,13,22) -124.0768 calculate D2E/DX2 analytically ! ! D142 D(8,7,13,12) 157.3868 calculate D2E/DX2 analytically ! ! D143 D(8,7,13,22) -1.3134 calculate D2E/DX2 analytically ! ! D144 D(1,7,14,5) 123.1735 calculate D2E/DX2 analytically ! ! D145 D(1,7,14,15) 80.3115 calculate D2E/DX2 analytically ! ! D146 D(1,7,14,20) -154.766 calculate D2E/DX2 analytically ! ! D147 D(8,7,14,5) -103.2268 calculate D2E/DX2 analytically ! ! D148 D(8,7,14,15) -146.0888 calculate D2E/DX2 analytically ! ! D149 D(8,7,14,20) -21.1663 calculate D2E/DX2 analytically ! ! D150 D(19,7,14,5) 179.6894 calculate D2E/DX2 analytically ! ! D151 D(19,7,14,15) 136.8274 calculate D2E/DX2 analytically ! ! D152 D(19,7,14,20) -98.2502 calculate D2E/DX2 analytically ! ! D153 D(15,10,11,6) 60.5179 calculate D2E/DX2 analytically ! ! D154 D(15,10,11,12) -34.9226 calculate D2E/DX2 analytically ! ! D155 D(15,10,11,17) 169.4342 calculate D2E/DX2 analytically ! ! D156 D(16,10,11,6) -105.2041 calculate D2E/DX2 analytically ! ! D157 D(16,10,11,12) 159.3554 calculate D2E/DX2 analytically ! ! D158 D(16,10,11,17) 3.7122 calculate D2E/DX2 analytically ! ! D159 D(2,10,15,3) 0.0088 calculate D2E/DX2 analytically ! ! D160 D(2,10,15,5) -18.0817 calculate D2E/DX2 analytically ! ! D161 D(2,10,15,14) 49.7689 calculate D2E/DX2 analytically ! ! D162 D(2,10,15,21) -116.0546 calculate D2E/DX2 analytically ! ! D163 D(4,10,15,3) 18.1034 calculate D2E/DX2 analytically ! ! D164 D(4,10,15,5) 0.0129 calculate D2E/DX2 analytically ! ! D165 D(4,10,15,14) 67.8636 calculate D2E/DX2 analytically ! ! D166 D(4,10,15,21) -97.96 calculate D2E/DX2 analytically ! ! D167 D(11,10,15,3) -49.7556 calculate D2E/DX2 analytically ! ! D168 D(11,10,15,5) -67.8462 calculate D2E/DX2 analytically ! ! D169 D(11,10,15,14) 0.0045 calculate D2E/DX2 analytically ! ! D170 D(11,10,15,21) -165.819 calculate D2E/DX2 analytically ! ! D171 D(16,10,15,3) 116.0684 calculate D2E/DX2 analytically ! ! D172 D(16,10,15,5) 97.9779 calculate D2E/DX2 analytically ! ! D173 D(16,10,15,14) 165.8285 calculate D2E/DX2 analytically ! ! D174 D(16,10,15,21) 0.005 calculate D2E/DX2 analytically ! ! D175 D(4,11,12,13) -72.9558 calculate D2E/DX2 analytically ! ! D176 D(4,11,12,18) 53.3873 calculate D2E/DX2 analytically ! ! D177 D(4,11,12,23) 168.5441 calculate D2E/DX2 analytically ! ! D178 D(10,11,12,13) 32.8313 calculate D2E/DX2 analytically ! ! D179 D(10,11,12,18) 159.1743 calculate D2E/DX2 analytically ! ! D180 D(10,11,12,23) -85.6689 calculate D2E/DX2 analytically ! ! D181 D(17,11,12,13) -170.5659 calculate D2E/DX2 analytically ! ! D182 D(17,11,12,18) -44.2228 calculate D2E/DX2 analytically ! ! D183 D(17,11,12,23) 70.934 calculate D2E/DX2 analytically ! ! D184 D(2,12,13,3) 0.0078 calculate D2E/DX2 analytically ! ! D185 D(2,12,13,7) 28.136 calculate D2E/DX2 analytically ! ! D186 D(2,12,13,14) -45.0904 calculate D2E/DX2 analytically ! ! D187 D(2,12,13,19) 81.1026 calculate D2E/DX2 analytically ! ! D188 D(2,12,13,22) -162.0875 calculate D2E/DX2 analytically ! ! D189 D(6,12,13,3) -28.1137 calculate D2E/DX2 analytically ! ! D190 D(6,12,13,7) 0.0144 calculate D2E/DX2 analytically ! ! D191 D(6,12,13,14) -73.212 calculate D2E/DX2 analytically ! ! D192 D(6,12,13,19) 52.981 calculate D2E/DX2 analytically ! ! D193 D(6,12,13,22) 169.7909 calculate D2E/DX2 analytically ! ! D194 D(11,12,13,3) 45.1149 calculate D2E/DX2 analytically ! ! D195 D(11,12,13,7) 73.2431 calculate D2E/DX2 analytically ! ! D196 D(11,12,13,14) 0.0167 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,19) 126.2097 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,22) -116.9805 calculate D2E/DX2 analytically ! ! D199 D(18,12,13,3) -81.0925 calculate D2E/DX2 analytically ! ! D200 D(18,12,13,7) -52.9643 calculate D2E/DX2 analytically ! ! D201 D(18,12,13,14) -126.1907 calculate D2E/DX2 analytically ! ! D202 D(18,12,13,19) 0.0023 calculate D2E/DX2 analytically ! ! D203 D(18,12,13,22) 116.8121 calculate D2E/DX2 analytically ! ! D204 D(23,12,13,3) 162.1159 calculate D2E/DX2 analytically ! ! D205 D(23,12,13,7) -169.7559 calculate D2E/DX2 analytically ! ! D206 D(23,12,13,14) 117.0177 calculate D2E/DX2 analytically ! ! D207 D(23,12,13,19) -116.7893 calculate D2E/DX2 analytically ! ! D208 D(23,12,13,22) 0.0205 calculate D2E/DX2 analytically ! ! D209 D(2,12,18,1) -35.3333 calculate D2E/DX2 analytically ! ! D210 D(2,12,18,9) 19.2456 calculate D2E/DX2 analytically ! ! D211 D(11,12,18,1) -77.2034 calculate D2E/DX2 analytically ! ! D212 D(11,12,18,9) -22.6245 calculate D2E/DX2 analytically ! ! D213 D(13,12,18,1) 49.6493 calculate D2E/DX2 analytically ! ! D214 D(13,12,18,9) 104.2282 calculate D2E/DX2 analytically ! ! D215 D(23,12,18,1) 167.8071 calculate D2E/DX2 analytically ! ! D216 D(23,12,18,9) -137.6139 calculate D2E/DX2 analytically ! ! D217 D(12,13,14,5) 72.9533 calculate D2E/DX2 analytically ! ! D218 D(12,13,14,15) -32.8586 calculate D2E/DX2 analytically ! ! D219 D(12,13,14,20) 170.5439 calculate D2E/DX2 analytically ! ! D220 D(19,13,14,5) -53.3853 calculate D2E/DX2 analytically ! ! D221 D(19,13,14,15) -159.1972 calculate D2E/DX2 analytically ! ! D222 D(19,13,14,20) 44.2053 calculate D2E/DX2 analytically ! ! D223 D(22,13,14,5) -168.5561 calculate D2E/DX2 analytically ! ! D224 D(22,13,14,15) 85.6319 calculate D2E/DX2 analytically ! ! D225 D(22,13,14,20) -70.9655 calculate D2E/DX2 analytically ! ! D226 D(3,13,19,1) 35.3568 calculate D2E/DX2 analytically ! ! D227 D(3,13,19,8) -19.2031 calculate D2E/DX2 analytically ! ! D228 D(12,13,19,1) -49.6137 calculate D2E/DX2 analytically ! ! D229 D(12,13,19,8) -104.1736 calculate D2E/DX2 analytically ! ! D230 D(14,13,19,1) 77.2294 calculate D2E/DX2 analytically ! ! D231 D(14,13,19,8) 22.6695 calculate D2E/DX2 analytically ! ! D232 D(22,13,19,1) -167.7754 calculate D2E/DX2 analytically ! ! D233 D(22,13,19,8) 137.6646 calculate D2E/DX2 analytically ! ! D234 D(7,14,15,10) -60.5029 calculate D2E/DX2 analytically ! ! D235 D(7,14,15,21) 105.2183 calculate D2E/DX2 analytically ! ! D236 D(13,14,15,10) 34.9265 calculate D2E/DX2 analytically ! ! D237 D(13,14,15,21) -159.3523 calculate D2E/DX2 analytically ! ! D238 D(20,14,15,10) -169.4367 calculate D2E/DX2 analytically ! ! D239 D(20,14,15,21) -3.7155 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 8 0 1.967200 -0.000343 0.392798 2 6 0 0.386086 0.686597 -1.142154 3 6 0 0.385750 -0.686507 -1.142265 4 1 0 0.076120 1.320778 -1.937328 5 1 0 0.075835 -1.320177 -1.937904 6 6 0 1.438266 1.144288 -0.205037 7 6 0 1.437648 -1.144704 -0.205137 8 8 0 1.816790 -2.239356 0.072092 9 8 0 1.817967 2.238760 0.072141 10 6 0 -2.297677 0.699576 -0.654278 11 6 0 -1.372269 1.363135 0.107619 12 6 0 -0.941120 0.779036 1.441671 13 6 0 -0.941833 -0.779778 1.441202 14 6 0 -1.373144 -1.362603 0.106622 15 6 0 -2.298079 -0.698005 -0.654813 16 1 0 -2.851979 1.226445 -1.407145 17 1 0 -1.242327 2.423151 -0.006025 18 1 0 0.011172 1.176793 1.756469 19 1 0 0.010080 -1.178719 1.755797 20 1 0 -1.243798 -2.422609 -0.007767 21 1 0 -2.852619 -1.223977 -1.408133 22 1 0 -1.670612 -1.124166 2.167151 23 1 0 -1.669293 1.123790 2.168058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308221 0.000000 3 C 2.308295 1.373104 0.000000 4 H 3.278877 1.063281 2.181098 0.000000 5 H 3.278932 2.180967 1.063309 2.640955 0.000000 6 C 1.395478 1.481470 2.310410 2.210752 3.306453 7 C 1.395533 2.310292 1.481433 3.306485 2.210839 8 O 2.266860 3.475990 2.435955 4.443226 2.813521 9 O 2.266864 2.435981 3.476092 2.813305 4.443122 10 C 4.446957 2.727778 3.059434 2.768939 3.370557 11 C 3.618349 2.260851 2.975546 2.506279 3.671693 12 C 3.188400 2.906230 3.253479 3.570139 4.106388 13 C 3.188909 3.253821 2.906110 4.106462 3.570159 14 C 3.618777 2.975492 2.260649 3.671326 2.506277 15 C 4.447114 3.059308 2.727761 3.370037 2.769276 16 H 5.288600 3.293436 3.769938 2.977206 3.916514 17 H 4.041466 2.637828 3.689397 2.585239 4.413866 18 H 2.659190 2.963590 3.466245 3.697173 4.459533 19 H 2.660198 3.466829 2.963472 4.459935 3.696994 20 H 4.042070 3.689244 2.637530 4.413427 2.584998 21 H 5.288789 3.769648 3.293417 3.915781 2.977542 22 H 4.200593 4.296553 3.920766 5.086804 4.465420 23 H 4.199917 3.920870 4.296349 4.465363 5.086980 6 7 8 9 10 6 C 0.000000 7 C 2.288992 0.000000 8 O 3.416010 1.191162 0.000000 9 O 1.191163 3.416044 4.478116 0.000000 10 C 3.789044 4.189958 5.108206 4.453684 0.000000 11 C 2.836328 3.779247 4.811372 3.308411 1.370101 12 C 2.916596 3.474376 4.311903 3.408661 2.497912 13 C 3.475198 2.916425 3.408054 4.313049 2.901351 14 C 3.779638 2.836411 3.308409 4.811880 2.384599 15 C 4.190062 3.789117 4.453796 5.108315 1.397581 16 H 4.456233 5.046590 5.999777 5.002146 1.073150 17 H 2.976689 4.466710 5.577031 3.066840 2.122429 18 H 2.425935 3.357392 4.215146 2.688725 3.371976 19 H 3.358712 2.425772 2.687753 4.216908 3.829125 20 H 4.467117 2.976936 3.067109 5.577558 3.358076 21 H 5.046564 4.456442 5.002543 5.999678 2.139232 22 H 4.520872 3.910173 4.218399 5.279064 3.417559 23 H 3.910105 4.520089 5.277935 4.218650 2.922397 11 12 13 14 15 11 C 0.000000 12 C 1.518801 0.000000 13 C 2.560429 1.558814 0.000000 14 C 2.725738 2.560394 1.518821 0.000000 15 C 2.384685 2.901419 2.497873 1.370029 0.000000 16 H 2.121965 3.459380 3.973244 3.343892 2.139233 17 H 1.073980 2.211258 3.527537 3.789688 3.358147 18 H 2.160402 1.078966 2.199041 3.329693 3.829072 19 H 3.329925 2.199150 1.079010 2.160301 3.371902 20 H 3.789680 3.527466 2.211241 1.073978 2.122366 21 H 3.343963 3.973320 3.459353 2.121920 1.073151 22 H 3.243046 2.163483 1.084769 2.095500 2.922124 23 H 2.095452 1.084772 2.163582 3.243358 3.418027 16 17 18 19 20 16 H 0.000000 17 H 2.446676 0.000000 18 H 4.267148 2.496208 0.000000 19 H 4.896978 4.200715 2.355512 0.000000 20 H 4.226121 4.845761 4.200378 2.495923 0.000000 21 H 2.450422 4.226167 4.896907 4.267030 2.446640 22 H 4.438084 4.182055 2.879491 1.731160 2.568734 23 H 3.767142 2.568516 1.730947 2.879549 4.182369 21 22 23 21 H 0.000000 22 H 3.766930 0.000000 23 H 4.438627 2.247957 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 8 0 -1.967200 0.000344 0.392798 2 6 0 -0.386086 -0.686597 -1.142154 3 6 0 -0.385750 0.686507 -1.142265 4 1 0 -0.076120 -1.320778 -1.937328 5 1 0 -0.075835 1.320177 -1.937904 6 6 0 -1.438266 -1.144287 -0.205037 7 6 0 -1.437648 1.144705 -0.205137 8 8 0 -1.816789 2.239357 0.072092 9 8 0 -1.817968 -2.238759 0.072141 10 6 0 2.297677 -0.699577 -0.654278 11 6 0 1.372269 -1.363135 0.107619 12 6 0 0.941120 -0.779036 1.441671 13 6 0 0.941833 0.779778 1.441202 14 6 0 1.373145 1.362603 0.106622 15 6 0 2.298079 0.698004 -0.654813 16 1 0 2.851979 -1.226446 -1.407145 17 1 0 1.242326 -2.423151 -0.006025 18 1 0 -0.011172 -1.176793 1.756469 19 1 0 -0.010080 1.178719 1.755797 20 1 0 1.243799 2.422609 -0.007767 21 1 0 2.852619 1.223976 -1.408133 22 1 0 1.670612 1.124165 2.167151 23 1 0 1.669293 -1.123791 2.168058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023172 0.9007977 0.6865306 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2788107917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591191 A.U. after 1 cycles Convg = 0.9212D-09 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.26D-11 6.46D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.58D-13 2.54D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.30D-14 5.23D-08. Inverted reduced A of dimension 40 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 7.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-10 2.11D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.16D-13 1.29D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-15 7.11D-09. Inverted reduced A of dimension 473 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47534 -20.47484 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11762 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63100 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57839 -0.57400 -0.57260 -0.51827 -0.51783 Alpha occ. eigenvalues -- -0.49785 -0.48473 -0.47219 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35526 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09588 0.21745 0.22487 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28731 0.30201 0.30690 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36077 0.38317 Alpha virt. eigenvalues -- 0.38935 0.40577 0.41113 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57759 0.64789 Alpha virt. eigenvalues -- 0.67557 0.68333 0.72610 0.83612 0.88138 Alpha virt. eigenvalues -- 0.89028 0.90477 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00142 1.01705 1.03182 1.03628 Alpha virt. eigenvalues -- 1.07184 1.07853 1.07984 1.10519 1.11754 Alpha virt. eigenvalues -- 1.13159 1.16325 1.18560 1.21672 1.23287 Alpha virt. eigenvalues -- 1.26239 1.26632 1.29429 1.29752 1.30152 Alpha virt. eigenvalues -- 1.32038 1.33762 1.34169 1.35383 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43180 1.50881 1.54289 Alpha virt. eigenvalues -- 1.60819 1.64326 1.70223 1.76959 1.77246 Alpha virt. eigenvalues -- 1.82423 1.88870 1.90564 1.93178 1.93631 Alpha virt. eigenvalues -- 1.96270 1.96589 2.00682 2.02865 2.09144 Alpha virt. eigenvalues -- 2.14243 2.16490 2.32314 2.43093 2.51569 Alpha virt. eigenvalues -- 2.64005 3.29721 3.57298 3.74202 3.96336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640064 -0.104340 -0.104373 0.001395 0.001394 0.185024 2 C -0.104340 5.966633 0.187486 0.395158 -0.024595 0.145244 3 C -0.104373 0.187486 5.966699 -0.024567 0.395179 -0.075612 4 H 0.001395 0.395158 -0.024567 0.378430 -0.000122 -0.025844 5 H 0.001394 -0.024595 0.395179 -0.000122 0.378455 0.002258 6 C 0.185024 0.145244 -0.075612 -0.025844 0.002258 4.406642 7 C 0.185124 -0.075645 0.145187 0.002258 -0.025839 -0.082165 8 O -0.045024 0.003661 -0.082090 -0.000003 -0.000912 -0.001272 9 O -0.045023 -0.082085 0.003662 -0.000910 -0.000003 0.565284 10 C -0.000014 -0.026776 -0.030575 -0.005092 -0.000014 0.000025 11 C -0.000443 0.046079 -0.019623 -0.009595 0.000604 -0.005672 12 C 0.000842 -0.015591 -0.002608 0.000206 0.000012 -0.018043 13 C 0.000843 -0.002602 -0.015593 0.000012 0.000205 0.002129 14 C -0.000441 -0.019629 0.046049 0.000603 -0.009602 0.001195 15 C -0.000014 -0.030586 -0.026788 -0.000014 -0.005096 0.000285 16 H 0.000000 0.000892 -0.000005 0.000138 0.000000 -0.000020 17 H 0.000022 -0.009906 0.000445 0.000216 -0.000007 0.000762 18 H 0.000600 -0.004779 0.000574 0.000034 -0.000008 0.002817 19 H 0.000583 0.000571 -0.004778 -0.000008 0.000035 -0.000184 20 H 0.000022 0.000445 -0.009911 -0.000007 0.000215 -0.000021 21 H 0.000000 -0.000005 0.000893 0.000000 0.000138 0.000002 22 H 0.000026 -0.000019 0.001202 0.000001 0.000001 0.000004 23 H 0.000026 0.001202 -0.000019 0.000001 0.000001 0.000034 7 8 9 10 11 12 1 O 0.185124 -0.045024 -0.045023 -0.000014 -0.000443 0.000842 2 C -0.075645 0.003661 -0.082085 -0.026776 0.046079 -0.015591 3 C 0.145187 -0.082090 0.003662 -0.030575 -0.019623 -0.002608 4 H 0.002258 -0.000003 -0.000910 -0.005092 -0.009595 0.000206 5 H -0.025839 -0.000912 -0.000003 -0.000014 0.000604 0.000012 6 C -0.082165 -0.001272 0.565284 0.000025 -0.005672 -0.018043 7 C 4.406684 0.565250 -0.001273 0.000286 0.001196 0.002128 8 O 0.565250 8.142117 -0.000001 0.000002 0.000001 0.000035 9 O -0.001273 -0.000001 8.142094 0.000030 -0.000239 -0.002737 10 C 0.000286 0.000002 0.000030 5.267102 0.441575 -0.105612 11 C 0.001196 0.000001 -0.000239 0.441575 5.466146 0.263954 12 C 0.002128 0.000035 -0.002737 -0.105612 0.263954 5.494898 13 C -0.018065 -0.002746 0.000035 0.009927 -0.063616 0.219274 14 C -0.005663 -0.000236 0.000001 -0.103378 -0.041922 -0.063627 15 C 0.000027 0.000030 0.000002 0.421961 -0.103360 0.009933 16 H 0.000002 0.000000 0.000000 0.404820 -0.036912 0.001921 17 H -0.000021 0.000000 0.001405 -0.036367 0.397119 -0.033028 18 H -0.000185 -0.000009 0.002991 0.003844 -0.042830 0.380073 19 H 0.002834 0.003011 -0.000009 -0.000265 0.002907 -0.032883 20 H 0.000761 0.001403 0.000000 0.003161 0.000028 0.002203 21 H -0.000020 0.000000 0.000000 -0.034951 0.002527 -0.000001 22 H 0.000034 -0.000020 0.000000 0.000168 0.003719 -0.043416 23 H 0.000004 0.000000 -0.000020 -0.001968 -0.053588 0.396839 13 14 15 16 17 18 1 O 0.000843 -0.000441 -0.000014 0.000000 0.000022 0.000600 2 C -0.002602 -0.019629 -0.030586 0.000892 -0.009906 -0.004779 3 C -0.015593 0.046049 -0.026788 -0.000005 0.000445 0.000574 4 H 0.000012 0.000603 -0.000014 0.000138 0.000216 0.000034 5 H 0.000205 -0.009602 -0.005096 0.000000 -0.000007 -0.000008 6 C 0.002129 0.001195 0.000285 -0.000020 0.000762 0.002817 7 C -0.018065 -0.005663 0.000027 0.000002 -0.000021 -0.000185 8 O -0.002746 -0.000236 0.000030 0.000000 0.000000 -0.000009 9 O 0.000035 0.000001 0.000002 0.000000 0.001405 0.002991 10 C 0.009927 -0.103378 0.421961 0.404820 -0.036367 0.003844 11 C -0.063616 -0.041922 -0.103360 -0.036912 0.397119 -0.042830 12 C 0.219274 -0.063627 0.009933 0.001921 -0.033028 0.380073 13 C 5.494877 0.263957 -0.105621 0.000000 0.002202 -0.032892 14 C 0.263957 5.466242 0.441541 0.002528 0.000028 0.002907 15 C -0.105621 0.441541 5.267130 -0.034952 0.003159 -0.000265 16 H 0.000000 0.002528 -0.034952 0.422460 -0.002019 -0.000026 17 H 0.002202 0.000028 0.003159 -0.002019 0.415091 -0.000601 18 H -0.032892 0.002907 -0.000265 -0.000026 -0.000601 0.457535 19 H 0.380076 -0.042851 0.003847 0.000001 -0.000038 -0.004043 20 H -0.033033 0.397133 -0.036376 -0.000032 0.000001 -0.000038 21 H 0.001922 -0.036915 0.404824 -0.001636 -0.000032 0.000001 22 H 0.396852 -0.053583 -0.001970 -0.000006 -0.000021 0.001860 23 H -0.043398 0.003718 0.000166 -0.000026 -0.000870 -0.025162 19 20 21 22 23 1 O 0.000583 0.000022 0.000000 0.000026 0.000026 2 C 0.000571 0.000445 -0.000005 -0.000019 0.001202 3 C -0.004778 -0.009911 0.000893 0.001202 -0.000019 4 H -0.000008 -0.000007 0.000000 0.000001 0.000001 5 H 0.000035 0.000215 0.000138 0.000001 0.000001 6 C -0.000184 -0.000021 0.000002 0.000004 0.000034 7 C 0.002834 0.000761 -0.000020 0.000034 0.000004 8 O 0.003011 0.001403 0.000000 -0.000020 0.000000 9 O -0.000009 0.000000 0.000000 0.000000 -0.000020 10 C -0.000265 0.003161 -0.034951 0.000168 -0.001968 11 C 0.002907 0.000028 0.002527 0.003719 -0.053588 12 C -0.032883 0.002203 -0.000001 -0.043416 0.396839 13 C 0.380076 -0.033033 0.001922 0.396852 -0.043398 14 C -0.042851 0.397133 -0.036915 -0.053583 0.003718 15 C 0.003847 -0.036376 0.404824 -0.001970 0.000166 16 H 0.000001 -0.000032 -0.001636 -0.000006 -0.000026 17 H -0.000038 0.000001 -0.000032 -0.000021 -0.000870 18 H -0.004043 -0.000038 0.000001 0.001860 -0.025162 19 H 0.457529 -0.000603 -0.000026 -0.025139 0.001857 20 H -0.000603 0.415111 -0.002021 -0.000869 -0.000021 21 H -0.000026 -0.002021 0.422459 -0.000026 -0.000006 22 H -0.025139 -0.000869 -0.000026 0.472108 -0.006038 23 H 0.001857 -0.000021 -0.000006 -0.006038 0.472138 Mulliken atomic charges: 1 1 O -0.716297 2 C -0.350813 3 C -0.350834 4 H 0.287708 5 H 0.287700 6 C 0.897128 7 C 0.897102 8 O -0.583198 9 O -0.583205 10 C -0.207889 11 C -0.248055 12 C -0.454772 13 C -0.454745 14 C -0.248055 15 C -0.207867 16 H 0.242872 17 H 0.262459 18 H 0.257603 19 H 0.257577 20 H 0.262448 21 H 0.242872 22 H 0.255132 23 H 0.255128 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716297 2 C -0.063104 3 C -0.063134 6 C 0.897128 7 C 0.897102 8 O -0.583198 9 O -0.583205 10 C 0.034984 11 C 0.014404 12 C 0.057959 13 C 0.057963 14 C 0.014393 15 C 0.035005 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.869384 2 C -0.090281 3 C -0.090138 4 H 0.039266 5 H 0.039231 6 C 1.222318 7 C 1.222261 8 O -0.765515 9 O -0.765543 10 C -0.094192 11 C -0.059686 12 C 0.049044 13 C 0.049126 14 C -0.059739 15 C -0.094297 16 H 0.058596 17 H 0.038220 18 H 0.028694 19 H 0.028677 20 H 0.038218 21 H 0.058605 22 H 0.008258 23 H 0.008260 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.869384 2 C -0.051015 3 C -0.050906 4 H 0.000000 5 H 0.000000 6 C 1.222318 7 C 1.222261 8 O -0.765515 9 O -0.765543 10 C -0.035595 11 C -0.021466 12 C 0.085998 13 C 0.086060 14 C -0.021521 15 C -0.035692 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.5830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5123 Y= -0.0011 Z= -2.2072 Tot= 5.9378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0117 YY= -84.6366 ZZ= -70.1088 XY= -0.0020 XZ= 2.0889 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7593 YY= -4.3842 ZZ= 10.1436 XY= -0.0020 XZ= 2.0889 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5663 YYY= -0.0196 ZZZ= 1.6709 XYY= 30.7305 XXY= 0.0157 XXZ= -14.3767 XZZ= 0.5403 YZZ= 0.0014 YYZ= -5.9638 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7957 YYYY= -857.5886 ZZZZ= -408.7238 XXXY= -0.0325 XXXZ= -12.8946 YYYX= -0.0009 YYYZ= -0.0018 ZZZX= -7.5766 ZZZY= -0.0107 XXYY= -375.4752 XXZZ= -245.9439 YYZZ= -186.0730 XXYZ= 0.0088 YYXZ= -0.9537 ZZXY= 0.0020 N-N= 8.242788107917D+02 E-N=-3.065678523091D+03 KE= 6.044421866116D+02 Exact polarizability: 102.636 0.004 111.382 -5.205 -0.004 74.900 Approx polarizability: 99.859 0.006 122.586 -7.900 -0.007 70.670 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 --- -647.4729 -2.2892 -0.8256 -0.0009 -0.0008 -0.0006 Low frequencies --- 1.6264 42.3320 131.3858 ****** 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 -- -647.4729 42.3319 131.3858 Red. masses -- 7.8744 4.4550 6.9180 Frc consts -- 1.9450 0.0047 0.0704 IR Inten -- 67.5571 0.5148 0.0051 Raman Activ -- 123.0947 0.4900 3.1622 Depolar (P) -- 0.5615 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 2 6 0.29 -0.11 0.23 0.02 0.02 -0.03 0.02 0.15 -0.04 3 6 0.29 0.11 0.23 -0.02 0.02 0.03 -0.02 0.15 0.04 4 1 -0.21 0.04 -0.10 0.05 0.07 -0.04 0.00 0.20 -0.08 5 1 -0.21 -0.04 -0.10 -0.05 0.07 0.04 0.00 0.20 0.08 6 6 0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 0.06 0.02 7 6 0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 0.06 -0.02 8 8 -0.02 0.00 0.00 0.01 -0.07 0.18 -0.32 0.01 -0.11 9 8 -0.02 0.00 0.00 -0.01 -0.07 -0.18 0.32 0.01 0.11 10 6 0.04 0.10 -0.04 -0.05 -0.09 0.07 -0.10 -0.14 -0.04 11 6 -0.33 0.09 -0.17 -0.11 0.04 0.11 -0.19 -0.04 -0.06 12 6 -0.01 0.00 0.00 -0.11 0.19 0.05 -0.04 -0.03 -0.01 13 6 -0.01 0.00 0.00 0.11 0.19 -0.05 0.04 -0.03 0.01 14 6 -0.33 -0.09 -0.17 0.11 0.04 -0.11 0.19 -0.04 0.06 15 6 0.04 -0.10 -0.04 0.05 -0.09 -0.07 0.10 -0.14 0.04 16 1 0.21 0.00 0.15 -0.07 -0.19 0.12 -0.18 -0.18 -0.07 17 1 -0.13 0.06 -0.07 -0.17 0.04 0.20 -0.35 -0.02 -0.09 18 1 0.02 0.01 0.10 -0.18 0.35 0.02 -0.03 0.01 0.07 19 1 0.02 -0.01 0.10 0.18 0.34 -0.03 0.03 0.01 -0.07 20 1 -0.13 -0.06 -0.07 0.17 0.04 -0.20 0.35 -0.02 0.09 21 1 0.21 0.00 0.15 0.07 -0.19 -0.12 0.18 -0.18 0.07 22 1 0.10 0.03 -0.13 0.19 0.14 -0.11 -0.01 -0.08 0.09 23 1 0.10 -0.03 -0.13 -0.19 0.14 0.11 0.01 -0.08 -0.09 4 5 6 A A A Frequencies -- 155.0065 192.5928 230.1129 Red. masses -- 8.9865 13.6441 5.5485 Frc consts -- 0.1272 0.2982 0.1731 IR Inten -- 6.3341 0.2302 0.8706 Raman Activ -- 1.5749 0.1590 2.2024 Depolar (P) -- 0.4317 0.7498 0.7500 Depolar (U) -- 0.6031 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.00 -0.04 0.60 0.00 0.50 0.00 0.05 0.00 2 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 3 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 4 1 -0.05 -0.02 -0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 5 1 -0.05 0.02 -0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 6 6 0.12 -0.01 -0.03 0.13 0.01 0.04 0.04 0.07 -0.06 7 6 0.12 0.01 -0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 8 8 0.33 0.02 0.20 -0.15 -0.04 -0.23 -0.10 0.05 0.06 9 8 0.33 -0.02 0.19 -0.15 0.04 -0.23 0.10 0.05 -0.06 10 6 -0.12 0.00 0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 11 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 12 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 13 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 14 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 15 6 -0.12 0.00 0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 16 1 -0.07 0.00 0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 17 1 -0.20 0.01 -0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 18 1 -0.22 -0.02 -0.04 -0.12 0.02 0.01 0.09 -0.13 0.04 19 1 -0.22 0.02 -0.04 -0.12 -0.02 0.01 -0.09 -0.12 -0.04 20 1 -0.20 -0.01 -0.04 -0.08 0.00 0.00 -0.25 -0.14 -0.22 21 1 -0.07 0.00 0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 22 1 -0.24 -0.01 -0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 23 1 -0.24 0.01 -0.02 -0.12 0.00 0.00 0.05 0.10 0.20 7 8 9 A A A Frequencies -- 263.2463 265.1951 403.2757 Red. masses -- 1.9062 3.7388 3.4734 Frc consts -- 0.0778 0.1549 0.3328 IR Inten -- 0.0146 3.6719 5.7888 Raman Activ -- 0.7880 4.9283 12.1991 Depolar (P) -- 0.7500 0.7459 0.4463 Depolar (U) -- 0.8571 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 0.05 -0.05 0.00 0.04 2 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.09 0.01 0.15 3 6 0.02 0.00 0.02 -0.03 0.00 0.02 0.09 -0.01 0.15 4 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 0.17 5 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 0.17 6 6 0.00 0.00 -0.01 -0.03 0.00 0.05 0.03 0.00 0.06 7 6 0.00 0.00 0.01 -0.03 0.00 0.05 0.03 0.00 0.06 8 8 -0.03 0.00 -0.04 -0.05 -0.02 0.07 0.06 0.04 -0.07 9 8 0.03 0.00 0.05 -0.05 0.02 0.07 0.06 -0.04 -0.07 10 6 0.05 0.04 0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 11 6 0.04 0.00 0.00 0.06 0.00 -0.09 0.10 -0.02 0.04 12 6 -0.16 -0.03 -0.05 -0.13 0.00 -0.16 -0.15 0.01 -0.05 13 6 0.16 -0.03 0.05 -0.14 0.00 -0.16 -0.15 -0.01 -0.05 14 6 -0.04 0.00 -0.01 0.07 0.00 -0.09 0.10 0.02 0.04 15 6 -0.04 0.04 -0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 16 1 0.11 0.04 0.09 0.38 0.00 0.21 -0.21 -0.01 -0.22 17 1 0.11 -0.01 -0.01 0.10 -0.01 -0.11 0.16 -0.03 0.08 18 1 -0.30 0.13 -0.30 -0.16 -0.01 -0.27 -0.20 0.00 -0.25 19 1 0.30 0.13 0.29 -0.17 0.01 -0.28 -0.20 0.00 -0.25 20 1 -0.10 -0.01 0.01 0.11 0.01 -0.11 0.16 0.03 0.08 21 1 -0.11 0.04 -0.08 0.39 0.00 0.21 -0.21 0.01 -0.22 22 1 0.41 -0.23 -0.11 -0.24 -0.02 -0.05 -0.32 -0.01 0.13 23 1 -0.41 -0.23 0.11 -0.23 0.02 -0.05 -0.32 0.01 0.13 10 11 12 A A A Frequencies -- 436.1872 483.7788 588.0863 Red. masses -- 8.3060 6.0052 4.1049 Frc consts -- 0.9311 0.8281 0.8364 IR Inten -- 11.0770 0.3524 0.2494 Raman Activ -- 1.5561 10.4126 5.7826 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.19 0.00 0.22 0.00 0.06 0.00 0.00 -0.03 0.00 2 6 -0.18 0.03 0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 3 6 -0.18 -0.03 0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 4 1 -0.23 -0.01 0.07 0.21 -0.19 0.38 0.04 0.06 -0.02 5 1 -0.23 0.01 0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 6 6 -0.07 -0.01 0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 7 6 -0.07 0.01 0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 8 8 0.22 0.20 -0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 9 8 0.22 -0.20 -0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 10 6 0.07 -0.01 0.10 0.02 0.02 0.08 -0.20 0.14 0.00 11 6 -0.07 0.00 -0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 12 6 0.07 -0.01 -0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 13 6 0.07 0.01 -0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 14 6 -0.07 0.00 -0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 15 6 0.07 0.01 0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 16 1 0.20 0.01 0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 17 1 -0.15 0.02 -0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 18 1 0.11 0.00 0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 19 1 0.11 0.00 0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 20 1 -0.15 -0.02 -0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 21 1 0.20 -0.01 0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 22 1 0.17 -0.01 -0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 23 1 0.17 0.01 -0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 13 14 15 A A A Frequencies -- 619.3888 635.2623 648.8596 Red. masses -- 3.0786 5.8162 4.5366 Frc consts -- 0.6959 1.3829 1.1253 IR Inten -- 0.5133 0.0775 11.1537 Raman Activ -- 3.9486 16.4121 1.2356 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.06 0.00 0.03 0.00 0.03 0.00 -0.10 0.00 2 6 0.05 0.07 -0.05 -0.06 -0.02 -0.05 0.20 0.12 -0.01 3 6 -0.05 0.07 0.05 -0.06 0.02 -0.05 -0.20 0.12 0.01 4 1 0.11 0.19 -0.13 -0.12 0.00 -0.10 0.36 0.28 -0.08 5 1 -0.11 0.19 0.13 -0.12 0.00 -0.10 -0.36 0.28 0.08 6 6 0.01 -0.05 -0.06 -0.06 -0.05 -0.05 0.15 -0.09 -0.05 7 6 -0.01 -0.05 0.06 -0.06 0.05 -0.05 -0.15 -0.09 0.05 8 8 0.06 0.01 -0.07 0.01 0.07 0.01 0.12 0.05 -0.09 9 8 -0.06 0.01 0.07 0.01 -0.07 0.02 -0.12 0.05 0.09 10 6 0.09 0.04 0.18 0.15 0.03 -0.18 -0.03 -0.06 -0.12 11 6 -0.12 0.04 -0.02 0.03 0.30 0.02 0.08 -0.04 0.00 12 6 0.00 -0.07 0.04 -0.07 0.06 0.20 0.01 0.05 -0.03 13 6 0.00 -0.07 -0.04 -0.07 -0.06 0.20 -0.01 0.05 0.03 14 6 0.12 0.04 0.02 0.03 -0.30 0.02 -0.08 -0.04 0.00 15 6 -0.09 0.04 -0.18 0.15 -0.04 -0.18 0.03 -0.06 0.12 16 1 0.28 -0.06 0.39 0.08 -0.20 -0.06 -0.13 0.01 -0.25 17 1 -0.02 0.03 -0.05 0.10 0.28 0.14 -0.02 -0.03 0.03 18 1 0.07 -0.10 0.22 -0.11 -0.02 -0.05 -0.04 0.07 -0.16 19 1 -0.07 -0.10 -0.22 -0.11 0.02 -0.05 0.04 0.07 0.16 20 1 0.02 0.03 0.05 0.10 -0.28 0.14 0.02 -0.03 -0.03 21 1 -0.28 -0.06 -0.39 0.08 0.20 -0.06 0.13 0.01 0.25 22 1 -0.18 -0.04 0.12 -0.16 0.12 0.22 0.12 0.02 -0.08 23 1 0.18 -0.04 -0.12 -0.16 -0.12 0.22 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 685.7752 791.5192 810.4170 Red. masses -- 10.5901 8.3393 3.4125 Frc consts -- 2.9344 3.0782 1.3205 IR Inten -- 1.7378 20.7595 3.5005 Raman Activ -- 10.3118 0.4391 5.9958 Depolar (P) -- 0.1274 0.7500 0.3471 Depolar (U) -- 0.2260 0.8571 0.5153 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 2 6 0.00 -0.05 0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 3 6 0.00 0.05 0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 4 1 0.20 0.21 -0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 5 1 0.20 -0.21 -0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 6 6 -0.03 -0.36 -0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 7 6 -0.03 0.36 -0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 8 8 -0.10 0.39 0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 9 8 -0.10 -0.39 0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 10 6 -0.05 0.00 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 11 6 0.02 -0.11 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 12 6 0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 13 6 0.02 0.02 -0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 14 6 0.02 0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 15 6 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 16 1 0.03 0.06 0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 17 1 0.13 -0.13 0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 18 1 0.00 0.06 -0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 19 1 0.00 -0.06 -0.04 0.01 0.01 0.09 0.02 0.09 0.07 20 1 0.13 0.13 0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 21 1 0.03 -0.06 0.04 -0.06 -0.01 0.01 -0.30 0.00 -0.25 22 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 23 1 -0.01 0.01 -0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 19 20 21 A A A Frequencies -- 819.3733 847.7744 861.3228 Red. masses -- 1.4522 6.5424 3.5392 Frc consts -- 0.5744 2.7704 1.5470 IR Inten -- 131.2047 1.6496 12.2220 Raman Activ -- 7.8510 10.2405 16.5762 Depolar (P) -- 0.2205 0.7500 0.0223 Depolar (U) -- 0.3613 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 2 6 0.02 0.02 0.03 -0.14 -0.02 -0.17 -0.02 0.01 0.00 3 6 0.02 -0.02 0.03 0.14 -0.02 0.17 -0.02 -0.01 0.00 4 1 0.29 -0.01 0.16 -0.33 -0.03 -0.25 0.10 -0.03 0.09 5 1 0.29 0.01 0.16 0.33 -0.03 0.25 0.10 0.03 0.09 6 6 -0.07 0.01 -0.06 0.33 -0.03 0.26 0.03 0.00 0.02 7 6 -0.07 -0.01 -0.06 -0.33 -0.03 -0.27 0.03 0.00 0.02 8 8 0.01 0.00 0.02 0.07 0.04 0.07 -0.01 0.00 -0.01 9 8 0.01 0.00 0.02 -0.07 0.04 -0.07 -0.01 0.00 -0.01 10 6 0.04 -0.02 0.05 -0.04 0.04 0.02 -0.07 0.01 0.04 11 6 -0.01 0.04 0.01 -0.02 -0.04 -0.01 -0.03 0.14 0.10 12 6 0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 -0.17 13 6 0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 -0.17 14 6 -0.01 -0.04 0.01 0.02 -0.04 0.01 -0.03 -0.14 0.10 15 6 0.04 0.02 0.05 0.04 0.04 -0.02 -0.07 -0.01 0.04 16 1 -0.31 0.04 -0.25 0.05 0.01 0.11 0.05 -0.11 0.21 17 1 -0.37 0.12 -0.21 0.16 -0.07 0.04 0.07 0.11 0.40 18 1 -0.02 0.05 -0.10 0.00 0.04 0.16 0.09 0.21 -0.09 19 1 -0.02 -0.05 -0.10 0.00 0.04 -0.16 0.09 -0.21 -0.09 20 1 -0.37 -0.12 -0.21 -0.16 -0.07 -0.04 0.07 -0.11 0.40 21 1 -0.31 -0.04 -0.25 -0.05 0.01 -0.11 0.05 0.11 0.21 22 1 -0.04 0.01 0.02 -0.04 0.01 0.08 0.06 -0.17 -0.20 23 1 -0.04 -0.01 0.02 0.04 0.01 -0.08 0.06 0.17 -0.20 22 23 24 A A A Frequencies -- 897.3377 926.2394 937.8728 Red. masses -- 1.1943 7.1288 1.7694 Frc consts -- 0.5666 3.6034 0.9170 IR Inten -- 4.4239 1.1617 0.9701 Raman Activ -- 10.1705 4.0337 16.0236 Depolar (P) -- 0.4461 0.5385 0.7500 Depolar (U) -- 0.6169 0.7000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.28 0.00 -0.27 0.00 -0.01 0.00 2 6 0.01 -0.02 -0.02 -0.27 0.03 0.28 -0.05 -0.02 -0.01 3 6 0.01 0.02 -0.02 -0.27 -0.03 0.28 0.05 -0.02 0.01 4 1 -0.24 0.02 -0.16 -0.15 0.14 0.27 0.09 -0.09 0.10 5 1 -0.24 -0.02 -0.16 -0.15 -0.14 0.27 -0.09 -0.09 -0.10 6 6 0.01 0.00 0.01 0.01 0.06 -0.06 0.05 -0.01 0.00 7 6 0.01 0.00 0.01 0.01 -0.06 -0.06 -0.05 -0.01 0.00 8 8 0.00 0.00 0.00 0.05 -0.09 -0.03 0.01 0.01 0.00 9 8 0.00 0.00 0.00 0.05 0.09 -0.03 -0.01 0.01 0.00 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.08 -0.05 0.02 11 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.11 0.04 12 6 0.07 0.02 0.00 0.03 -0.01 0.02 0.04 -0.04 -0.01 13 6 0.07 -0.02 0.00 0.03 0.01 0.02 -0.04 -0.04 0.01 14 6 -0.01 0.02 0.00 -0.01 0.01 -0.03 -0.03 0.11 -0.05 15 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.08 -0.05 -0.02 16 1 -0.05 0.06 -0.05 0.19 -0.03 0.13 -0.16 -0.06 -0.14 17 1 -0.04 -0.02 0.00 -0.09 0.01 -0.07 -0.50 0.21 -0.20 18 1 -0.15 0.34 -0.28 -0.07 0.11 -0.11 0.01 -0.09 -0.17 19 1 -0.15 -0.34 -0.28 -0.07 -0.11 -0.11 -0.01 -0.09 0.17 20 1 -0.04 0.02 0.01 -0.09 -0.01 -0.07 0.50 0.21 0.20 21 1 -0.05 -0.06 -0.05 0.19 0.03 0.13 0.16 -0.06 0.14 22 1 -0.27 0.26 0.21 -0.11 0.14 0.10 0.06 -0.09 -0.07 23 1 -0.27 -0.26 0.21 -0.11 -0.14 0.10 -0.06 -0.09 0.07 25 26 27 A A A Frequencies -- 952.8347 973.9150 1009.9472 Red. masses -- 2.3860 1.2461 7.6717 Frc consts -- 1.2763 0.6964 4.6104 IR Inten -- 3.3998 21.5654 101.6169 Raman Activ -- 1.4849 23.2721 0.1521 Depolar (P) -- 0.7500 0.5495 0.7500 Depolar (U) -- 0.8571 0.7092 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 2 6 -0.01 0.01 0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 3 6 0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 4 1 0.07 -0.02 0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 5 1 -0.07 -0.02 -0.06 0.46 0.09 0.26 -0.27 0.25 0.33 6 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 7 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 10 6 -0.10 -0.01 0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 11 6 0.00 0.07 0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 12 6 0.03 -0.02 -0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 13 6 -0.03 -0.02 0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 14 6 0.00 0.07 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 15 6 0.10 -0.01 -0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 16 1 -0.12 -0.20 0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 17 1 0.22 0.02 0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 18 1 0.11 -0.21 -0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 19 1 -0.11 -0.21 0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 20 1 -0.22 0.02 -0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 21 1 0.12 -0.20 -0.16 0.27 0.07 0.21 0.09 -0.03 0.05 22 1 -0.08 -0.12 0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 23 1 0.08 -0.12 -0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 1066.1076 1067.3495 1097.1628 Red. masses -- 2.6859 1.7612 2.2161 Frc consts -- 1.7986 1.1822 1.5717 IR Inten -- 7.1905 4.7481 22.3377 Raman Activ -- 10.1494 14.9229 2.8557 Depolar (P) -- 0.2231 0.7500 0.7500 Depolar (U) -- 0.3649 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 2 6 -0.02 -0.01 -0.01 0.09 -0.03 -0.03 0.05 -0.01 -0.01 3 6 -0.02 0.01 -0.01 -0.09 -0.03 0.03 -0.05 -0.01 0.01 4 1 0.09 -0.09 0.10 -0.41 0.18 -0.41 -0.14 0.10 -0.18 5 1 0.09 0.09 0.10 0.41 0.18 0.41 0.14 0.10 0.18 6 6 0.01 0.00 0.02 -0.06 0.05 0.07 -0.04 0.03 0.03 7 6 0.01 0.00 0.02 0.06 0.05 -0.07 0.04 0.03 -0.04 8 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.08 0.12 0.08 0.02 -0.04 -0.04 0.02 0.05 0.15 11 6 0.01 0.14 -0.01 0.00 0.07 0.02 0.01 -0.11 0.02 12 6 0.04 -0.16 -0.05 0.04 -0.03 0.03 0.02 0.04 -0.08 13 6 0.04 0.16 -0.05 -0.04 -0.02 -0.03 -0.02 0.04 0.08 14 6 0.01 -0.14 -0.01 0.00 0.07 -0.02 -0.01 -0.11 -0.02 15 6 -0.08 -0.12 0.08 -0.02 -0.04 0.04 -0.02 0.05 -0.15 16 1 -0.11 0.13 0.07 0.07 -0.07 0.03 -0.46 0.12 -0.26 17 1 0.43 0.10 -0.13 0.03 0.05 0.13 -0.18 -0.06 -0.19 18 1 0.00 -0.20 -0.22 -0.01 -0.05 -0.17 0.03 0.05 -0.03 19 1 0.00 0.20 -0.22 0.01 -0.05 0.17 -0.03 0.05 0.03 20 1 0.43 -0.10 -0.13 -0.03 0.05 -0.13 0.18 -0.07 0.19 21 1 -0.11 -0.13 0.07 -0.07 -0.07 -0.03 0.46 0.12 0.26 22 1 -0.03 0.25 -0.02 0.09 -0.07 -0.14 0.00 0.07 0.05 23 1 -0.03 -0.25 -0.02 -0.09 -0.07 0.14 0.00 0.07 -0.05 31 32 33 A A A Frequencies -- 1116.5203 1149.1153 1161.0413 Red. masses -- 1.4137 1.5517 2.1290 Frc consts -- 1.0383 1.2072 1.6909 IR Inten -- 2.4933 0.1728 27.6383 Raman Activ -- 2.0305 0.2580 0.7497 Depolar (P) -- 0.6950 0.7498 0.7500 Depolar (U) -- 0.8200 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 2 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 3 6 -0.03 0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 4 1 0.14 -0.22 0.21 0.23 0.00 0.03 0.57 0.07 0.03 5 1 0.14 0.22 0.21 -0.23 0.00 -0.03 -0.57 0.07 -0.03 6 6 0.00 0.01 0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 7 6 0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.05 0.01 0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 11 6 -0.04 -0.03 -0.07 0.01 -0.06 0.01 0.02 0.02 0.02 12 6 -0.02 0.06 0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 13 6 -0.02 -0.06 0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 14 6 -0.04 0.03 -0.07 -0.01 -0.06 0.00 -0.02 0.02 -0.02 15 6 0.05 -0.01 0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 16 1 -0.23 0.14 -0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 17 1 0.39 -0.11 0.15 -0.28 0.00 -0.20 -0.01 0.02 0.04 18 1 -0.03 0.15 0.11 0.00 0.07 -0.21 0.02 -0.09 0.23 19 1 -0.03 -0.15 0.11 0.00 0.07 0.21 -0.02 -0.09 -0.23 20 1 0.39 0.11 0.15 0.28 0.00 0.20 0.01 0.02 -0.04 21 1 -0.23 -0.14 -0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 22 1 0.01 0.01 -0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 23 1 0.01 -0.01 -0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 34 35 36 A A A Frequencies -- 1166.1505 1182.1566 1189.0974 Red. masses -- 1.5244 1.5745 1.6794 Frc consts -- 1.2214 1.2964 1.3991 IR Inten -- 27.6743 15.3869 2.5775 Raman Activ -- 29.1332 1.6021 8.9059 Depolar (P) -- 0.2227 0.7500 0.4789 Depolar (U) -- 0.3643 0.8571 0.6476 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 2 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 3 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 4 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 5 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 6 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 7 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 8 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 11 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 12 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 13 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 14 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 15 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 16 1 -0.01 0.14 -0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 17 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.13 -0.07 0.38 18 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 19 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 20 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.14 0.07 0.38 21 1 -0.01 -0.14 -0.03 0.19 0.02 0.14 -0.19 0.33 -0.04 22 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 23 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3051 1303.3195 1317.4915 Red. masses -- 1.2205 2.0958 1.5861 Frc consts -- 1.2047 2.0975 1.6221 IR Inten -- 1.1565 221.3366 114.6955 Raman Activ -- 9.8203 61.2836 10.8419 Depolar (P) -- 0.7500 0.2228 0.2190 Depolar (U) -- 0.8571 0.3644 0.3593 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.08 0.00 0.07 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 -0.07 -0.05 0.02 0.02 0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 0.05 0.02 0.02 -0.03 -0.03 4 1 0.01 0.02 -0.02 0.04 -0.10 0.11 0.15 0.21 -0.11 5 1 -0.01 0.02 0.02 0.04 0.10 0.11 0.15 -0.21 -0.11 6 6 -0.01 0.00 0.00 0.12 -0.06 -0.10 -0.08 0.05 0.09 7 6 0.01 0.00 0.00 0.12 0.06 -0.10 -0.08 -0.05 0.09 8 8 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.01 9 8 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.01 -0.01 10 6 -0.03 -0.04 0.02 0.03 0.05 -0.02 0.00 0.02 0.00 11 6 0.05 0.04 -0.05 -0.02 -0.02 0.03 -0.02 0.00 -0.01 12 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 13 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 14 6 -0.05 0.04 0.05 -0.02 0.02 0.03 -0.02 0.00 -0.01 15 6 0.03 -0.04 -0.02 0.03 -0.05 -0.02 0.00 -0.02 0.00 16 1 -0.17 -0.35 0.14 0.17 0.41 -0.17 0.15 0.34 -0.13 17 1 0.29 0.06 -0.47 -0.19 -0.03 0.31 -0.16 -0.03 0.34 18 1 -0.01 0.03 0.03 0.04 -0.19 -0.14 0.05 -0.25 -0.17 19 1 0.01 0.03 -0.03 0.04 0.19 -0.14 0.05 0.25 -0.17 20 1 -0.29 0.06 0.47 -0.20 0.03 0.32 -0.16 0.03 0.34 21 1 0.17 -0.35 -0.14 0.17 -0.41 -0.17 0.15 -0.34 -0.13 22 1 -0.01 0.09 -0.02 -0.02 -0.05 0.05 -0.04 0.04 0.04 23 1 0.01 0.09 0.02 -0.02 0.06 0.05 -0.04 -0.04 0.04 40 41 42 A A A Frequencies -- 1380.0980 1407.6422 1420.0154 Red. masses -- 1.1120 1.8136 1.0864 Frc consts -- 1.2479 2.1172 1.2907 IR Inten -- 4.9879 21.8706 1.5968 Raman Activ -- 8.6309 31.5620 3.9282 Depolar (P) -- 0.5568 0.2892 0.7500 Depolar (U) -- 0.7153 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 3 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 4 1 -0.08 -0.04 0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 5 1 -0.08 0.04 0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 6 6 -0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 11 6 0.04 0.01 0.02 -0.05 0.00 0.09 0.03 0.00 0.02 12 6 -0.04 -0.01 -0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 13 6 -0.04 0.01 -0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 14 6 0.04 -0.01 0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 15 6 0.00 -0.01 -0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 16 1 0.08 0.17 -0.06 0.07 0.11 -0.07 -0.02 -0.04 0.00 17 1 -0.13 0.03 0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 18 1 -0.07 0.23 0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 19 1 -0.07 -0.23 0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 20 1 -0.13 -0.03 0.08 0.04 0.00 -0.05 0.01 0.01 0.01 21 1 0.08 -0.17 -0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 22 1 0.13 0.42 -0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 23 1 0.13 -0.42 -0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 43 44 45 A A A Frequencies -- 1465.3236 1515.0641 1529.0279 Red. masses -- 1.5288 1.3793 1.4035 Frc consts -- 1.9341 1.8653 1.9333 IR Inten -- 4.8839 7.4986 1.1180 Raman Activ -- 1.6437 0.3270 0.3157 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.58 -0.28 0.00 -0.01 0.01 0.01 0.00 0.00 5 1 -0.23 0.58 0.28 0.00 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.06 0.00 11 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.06 -0.02 -0.09 12 6 0.00 0.00 0.00 -0.01 0.09 0.08 -0.02 0.00 0.04 13 6 0.00 0.00 0.00 0.01 0.09 -0.08 0.02 0.00 -0.04 14 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.02 0.09 15 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.06 0.00 16 1 0.02 0.03 0.00 0.02 0.08 -0.02 -0.23 -0.42 0.16 17 1 0.01 0.00 0.02 0.05 -0.02 -0.11 -0.27 -0.03 0.38 18 1 0.01 -0.05 -0.02 0.07 -0.36 -0.23 -0.01 -0.06 -0.02 19 1 -0.01 -0.05 0.02 -0.07 -0.36 0.23 0.01 -0.06 0.02 20 1 -0.01 0.00 -0.02 -0.05 -0.02 0.11 0.27 -0.03 -0.38 21 1 -0.02 0.03 0.00 -0.02 0.08 0.02 0.23 -0.42 -0.16 22 1 0.01 0.02 -0.02 -0.06 -0.46 0.24 -0.03 -0.04 0.03 23 1 -0.01 0.02 0.02 0.06 -0.46 -0.24 0.03 -0.04 -0.02 46 47 48 A A A Frequencies -- 1545.5688 1600.9245 1655.5374 Red. masses -- 2.3405 1.7034 3.6734 Frc consts -- 3.2941 2.5722 5.9319 IR Inten -- 31.3078 4.0278 7.2411 Raman Activ -- 92.8756 5.2791 5.9666 Depolar (P) -- 0.2791 0.4946 0.7430 Depolar (U) -- 0.4364 0.6619 0.8526 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.19 0.00 0.01 0.05 0.00 0.01 0.21 -0.02 3 6 0.05 -0.19 0.00 0.01 -0.05 0.00 0.01 -0.21 -0.02 4 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 -0.13 -0.10 0.21 5 1 -0.30 0.16 0.17 -0.05 0.02 0.04 -0.13 0.10 0.21 6 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 7 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 8 8 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 9 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 10 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 0.08 0.22 -0.05 11 6 0.00 0.06 -0.06 -0.08 0.00 0.11 -0.05 -0.09 0.05 12 6 0.01 -0.07 0.00 0.01 0.04 -0.01 0.01 0.05 -0.02 13 6 0.01 0.07 0.00 0.01 -0.04 -0.01 0.01 -0.05 -0.02 14 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 -0.05 0.09 0.05 15 6 -0.03 0.08 0.02 0.02 0.09 -0.03 0.07 -0.22 -0.05 16 1 0.11 0.19 -0.06 0.20 0.26 -0.17 -0.19 -0.28 0.12 17 1 0.02 0.03 0.22 0.31 0.00 -0.42 -0.07 -0.09 0.00 18 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 0.15 -0.22 0.10 19 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 0.14 0.22 0.10 20 1 0.02 -0.03 0.22 0.31 0.00 -0.42 -0.07 0.09 0.00 21 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 -0.19 0.28 0.12 22 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 -0.17 0.23 0.04 23 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 -0.17 -0.23 0.05 49 50 51 A A A Frequencies -- 1669.3923 1702.8452 1725.1786 Red. masses -- 1.1684 1.1369 2.6353 Frc consts -- 1.9185 1.9424 4.6211 IR Inten -- 17.4849 6.2485 14.1861 Raman Activ -- 14.0398 19.3666 12.3414 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.03 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.01 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 -0.13 -0.10 0.12 11 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.11 0.07 -0.12 12 6 0.01 0.04 -0.04 0.01 0.02 -0.05 -0.01 0.00 0.00 13 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 0.01 0.00 0.00 14 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.11 0.07 0.12 15 6 -0.03 0.03 0.03 -0.01 0.03 0.01 0.13 -0.10 -0.12 16 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 0.10 0.42 -0.05 17 1 0.03 -0.02 -0.04 0.00 0.02 0.01 -0.12 0.09 0.20 18 1 0.22 -0.19 0.40 0.21 -0.16 0.44 0.09 -0.03 0.32 19 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 -0.09 -0.03 -0.32 20 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 0.12 0.09 -0.20 21 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 -0.10 0.42 0.05 22 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 0.18 -0.09 -0.15 23 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 -0.18 -0.09 0.15 52 53 54 A A A Frequencies -- 1980.6997 2064.5242 3206.8500 Red. masses -- 12.7060 12.3337 1.0742 Frc consts -- 29.3696 30.9731 6.5086 IR Inten -- 637.8611 229.9566 9.0491 Raman Activ -- 34.3414 96.4605 54.1636 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 3 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 4 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 5 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 6 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 7 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 8 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 9 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 14 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 18 1 0.01 0.03 0.04 -0.01 0.04 0.02 -0.10 -0.03 0.01 19 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 0.10 -0.03 -0.01 20 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 -0.21 -0.46 23 1 -0.02 -0.01 0.03 0.00 0.01 0.01 0.48 -0.21 0.47 55 56 57 A A A Frequencies -- 3228.0565 3289.9514 3304.5957 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5741 6.9399 7.0223 IR Inten -- 20.7353 3.3007 7.8854 Raman Activ -- 182.1382 18.4264 38.7067 Depolar (P) -- 0.1830 0.7500 0.5750 Depolar (U) -- 0.3094 0.8571 0.7301 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.02 0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 13 6 0.03 0.02 0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 18 1 0.15 0.05 -0.03 0.62 0.24 -0.19 0.62 0.25 -0.19 19 1 0.15 -0.05 -0.03 -0.63 0.25 0.19 0.61 -0.24 -0.18 20 1 0.00 0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.47 -0.20 -0.46 -0.05 -0.03 -0.07 0.09 0.05 0.10 23 1 -0.47 0.20 -0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 58 59 60 A A A Frequencies -- 3339.3777 3350.3858 3362.7506 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2864 IR Inten -- 1.1681 4.0954 10.0598 Raman Activ -- 48.9427 88.7815 19.7129 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 -0.04 -0.02 0.02 0.03 -0.02 0.01 0.02 11 6 0.00 0.03 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 -0.01 0.05 -0.01 -0.01 0.05 0.00 15 6 -0.03 -0.03 0.04 -0.02 -0.02 0.03 0.02 0.01 -0.02 16 1 -0.33 0.31 0.44 0.23 -0.22 -0.31 0.17 -0.16 -0.23 17 1 -0.04 -0.32 -0.04 0.07 0.54 0.06 -0.08 -0.61 -0.07 18 1 -0.02 -0.01 0.01 0.04 0.02 -0.01 -0.03 -0.01 0.01 19 1 0.02 -0.01 -0.01 0.04 -0.02 -0.01 0.03 -0.01 -0.01 20 1 0.04 -0.32 0.04 0.07 -0.54 0.06 0.08 -0.61 0.07 21 1 0.33 0.31 -0.44 0.23 0.22 -0.31 -0.17 -0.16 0.23 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3372.9893 3470.1657 3487.7787 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7401 7.8868 IR Inten -- 13.0644 0.1244 1.2549 Raman Activ -- 212.4237 42.8184 73.3209 Depolar (P) -- 0.1480 0.7499 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.02 0.04 0.05 0.02 -0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 4 1 0.00 0.00 0.00 0.22 -0.41 -0.52 -0.22 0.42 0.53 5 1 0.00 0.00 0.00 -0.22 -0.42 0.53 -0.22 -0.42 0.52 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.44 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.44 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 21 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.052422003.492302628.78482 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04323 0.03295 Rotational constants (GHZ): 1.20232 0.90080 0.68653 1 imaginary frequencies ignored. Zero-point vibrational energy 513159.7 (Joules/Mol) 122.64811 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.91 189.03 223.02 277.10 331.08 (Kelvin) 378.75 381.56 580.22 627.58 696.05 846.12 891.16 914.00 933.56 986.68 1138.82 1166.01 1178.89 1219.76 1239.25 1291.07 1332.65 1349.39 1370.91 1401.24 1453.09 1533.89 1535.68 1578.57 1606.42 1653.32 1670.48 1677.83 1700.86 1710.84 1862.21 1875.18 1895.57 1985.65 2025.28 2043.08 2108.27 2179.84 2199.93 2223.73 2303.37 2381.95 2401.88 2450.01 2482.14 2849.78 2970.39 4613.94 4644.45 4733.50 4754.57 4804.61 4820.45 4838.24 4852.97 4992.79 5018.13 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159899 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.840 Vibration 1 0.595 1.980 5.147 Vibration 2 0.612 1.922 2.926 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282810D-73 -73.548505 -169.351690 Total V=0 0.225463D+17 16.353075 37.654346 Vib (Bot) 0.300860D-87 -87.521636 -201.526014 Vib (Bot) 1 0.488673D+01 0.689019 1.586524 Vib (Bot) 2 0.155111D+01 0.190644 0.438973 Vib (Bot) 3 0.130621D+01 0.116014 0.267132 Vib (Bot) 4 0.103820D+01 0.016282 0.037492 Vib (Bot) 5 0.855879D+00 -0.067588 -0.155627 Vib (Bot) 6 0.736649D+00 -0.132739 -0.305644 Vib (Bot) 7 0.730524D+00 -0.136365 -0.313993 Vib (Bot) 8 0.440909D+00 -0.355651 -0.818916 Vib (Bot) 9 0.397523D+00 -0.400638 -0.922502 Vib (Bot) 10 0.344587D+00 -0.462702 -1.065410 Vib (Bot) 11 0.257014D+00 -0.590043 -1.358625 Vib (Bot) 12 0.236257D+00 -0.626615 -1.442834 Vib (V=0) 0.239852D+03 2.379943 5.480022 Vib (V=0) 1 0.541225D+01 0.733378 1.688665 Vib (V=0) 2 0.212971D+01 0.328320 0.755986 Vib (V=0) 3 0.189864D+01 0.278442 0.641137 Vib (V=0) 4 0.165233D+01 0.218097 0.502187 Vib (V=0) 5 0.149123D+01 0.173543 0.399598 Vib (V=0) 6 0.139031D+01 0.143112 0.329527 Vib (V=0) 7 0.138525D+01 0.141528 0.325880 Vib (V=0) 8 0.116663D+01 0.066935 0.154123 Vib (V=0) 9 0.113877D+01 0.056435 0.129947 Vib (V=0) 10 0.110724D+01 0.044242 0.101870 Vib (V=0) 11 0.106219D+01 0.026202 0.060332 Vib (V=0) 12 0.105301D+01 0.022432 0.051651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100650D+07 6.002816 13.821994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000013653 -0.000019720 -0.000006022 2 6 0.000001049 0.000056686 0.000030592 3 6 0.000000898 -0.000002535 -0.000034051 4 1 0.000006956 -0.000006221 -0.000034143 5 1 0.000003808 -0.000009504 0.000004286 6 6 -0.000022956 -0.000006144 -0.000001202 7 6 0.000019872 -0.000004108 0.000027312 8 8 -0.000017283 -0.000012239 -0.000007308 9 8 -0.000014975 0.000011400 -0.000002465 10 6 0.000038496 0.000055117 0.000031142 11 6 -0.000051448 -0.000067943 -0.000040315 12 6 0.000018337 0.000013153 0.000010907 13 6 0.000019711 -0.000003989 -0.000019655 14 6 -0.000011964 0.000014830 0.000009263 15 6 0.000000396 -0.000011075 -0.000003711 16 1 0.000001994 0.000000572 -0.000001076 17 1 0.000005987 -0.000003985 -0.000000927 18 1 0.000004405 0.000014285 0.000003087 19 1 -0.000036478 0.000005803 0.000025911 20 1 0.000001980 -0.000000108 0.000000280 21 1 -0.000000177 0.000001091 0.000000076 22 1 0.000018679 -0.000021543 0.000004737 23 1 -0.000000941 -0.000003824 0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067943 RMS 0.000020665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043559 RMS 0.000004555 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 --- -0.01864 0.00017 0.00114 0.00273 0.00273 Eigenvalues --- 0.00362 0.00425 0.00428 0.00725 0.00755 Eigenvalues --- 0.00778 0.00964 0.00975 0.01194 0.01224 Eigenvalues --- 0.01268 0.01429 0.01462 0.01653 0.01660 Eigenvalues --- 0.01734 0.01757 0.02037 0.02068 0.02178 Eigenvalues --- 0.02371 0.02860 0.02910 0.02999 0.03361 Eigenvalues --- 0.03624 0.04306 0.04321 0.04979 0.05818 Eigenvalues --- 0.06541 0.06974 0.07466 0.09094 0.10642 Eigenvalues --- 0.11164 0.11246 0.11290 0.15934 0.18878 Eigenvalues --- 0.20710 0.21406 0.22970 0.26069 0.27972 Eigenvalues --- 0.28102 0.29612 0.30526 0.30808 0.31362 Eigenvalues --- 0.34942 0.36599 0.37020 0.39647 0.39788 Eigenvalues --- 0.46651 0.80744 0.81879 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R19 1 0.31614 0.31513 0.22391 0.22271 0.16690 R20 R28 R14 R10 R23 1 0.16551 0.16432 0.16381 0.16375 0.16331 Angle between quadratic step and forces= 76.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018168 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63707 0.00002 0.00000 0.00008 0.00008 2.63715 R2 2.63718 0.00000 0.00000 -0.00003 -0.00003 2.63715 R3 5.02514 0.00000 0.00000 0.00120 0.00120 5.02634 R4 5.02705 0.00001 0.00000 -0.00071 -0.00071 5.02633 R5 2.59479 0.00002 0.00000 0.00005 0.00005 2.59484 R6 2.00931 0.00001 0.00000 0.00006 0.00006 2.00937 R7 2.79957 -0.00001 0.00000 -0.00006 -0.00006 2.79951 R8 5.15475 -0.00001 0.00000 -0.00010 -0.00010 5.15465 R9 4.27239 0.00000 0.00000 -0.00023 -0.00023 4.27216 R10 5.49198 0.00000 0.00000 0.00012 0.00012 5.49210 R11 4.98477 -0.00001 0.00000 -0.00052 -0.00052 4.98425 R12 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.79950 0.00001 0.00000 0.00001 0.00001 2.79951 R14 5.49175 0.00000 0.00000 0.00035 0.00035 5.49210 R15 4.27201 0.00000 0.00000 0.00015 0.00015 4.27215 R16 5.15472 0.00000 0.00000 -0.00007 -0.00007 5.15465 R17 4.98421 0.00000 0.00000 0.00004 0.00004 4.98425 R18 5.23254 0.00000 0.00000 0.00065 0.00065 5.23319 R19 4.73618 0.00001 0.00000 0.00040 0.00040 4.73658 R20 4.73618 0.00000 0.00000 0.00041 0.00041 4.73658 R21 5.23317 0.00000 0.00000 0.00001 0.00001 5.23319 R22 2.25097 0.00001 0.00000 0.00001 0.00001 2.25098 R23 5.35988 0.00000 0.00000 -0.00047 -0.00047 5.35941 R24 5.51157 -0.00001 0.00000 -0.00058 -0.00058 5.51099 R25 4.58435 0.00000 0.00000 -0.00015 -0.00015 4.58421 R26 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R27 5.51124 -0.00001 0.00000 -0.00025 -0.00025 5.51099 R28 5.36004 0.00000 0.00000 -0.00063 -0.00063 5.35941 R29 4.58404 0.00001 0.00000 0.00016 0.00016 4.58421 R30 5.07912 0.00000 0.00000 0.00019 0.00019 5.07931 R31 5.08095 0.00000 0.00000 -0.00165 -0.00165 5.07930 R32 2.58912 -0.00004 0.00000 -0.00012 -0.00012 2.58899 R33 2.64105 0.00001 0.00000 0.00002 0.00002 2.64107 R34 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R35 2.87012 0.00001 0.00000 0.00004 0.00004 2.87016 R36 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R37 2.94573 0.00001 0.00000 0.00002 0.00002 2.94575 R38 2.03895 0.00000 0.00000 0.00002 0.00002 2.03897 R39 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R40 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R41 2.03903 -0.00002 0.00000 -0.00006 -0.00006 2.03897 R42 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R43 2.58898 0.00000 0.00000 0.00001 0.00001 2.58899 R44 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R45 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.92328 0.00000 0.00000 0.00001 0.00001 1.92328 A2 1.87967 0.00000 0.00000 -0.00025 -0.00025 1.87942 A3 1.87926 0.00000 0.00000 0.00016 0.00016 1.87942 A4 0.91747 0.00000 0.00000 0.00004 0.00004 0.91751 A5 2.20969 -0.00001 0.00000 -0.00018 -0.00018 2.20951 A6 1.88512 0.00000 0.00000 -0.00005 -0.00005 1.88507 A7 1.57533 0.00000 0.00000 -0.00005 -0.00005 1.57528 A8 1.87454 -0.00001 0.00000 0.00003 0.00003 1.87457 A9 1.60257 0.00000 0.00000 0.00018 0.00018 1.60275 A10 2.28924 0.00000 0.00000 0.00009 0.00009 2.28932 A11 2.08960 0.00001 0.00000 0.00010 0.00010 2.08969 A12 2.10922 0.00001 0.00000 0.00027 0.00027 2.10950 A13 1.31759 0.00001 0.00000 0.00022 0.00022 1.31781 A14 2.19464 -0.00001 0.00000 -0.00016 -0.00016 2.19448 A15 1.53340 0.00000 0.00000 0.00000 0.00000 1.53340 A16 0.91666 0.00000 0.00000 0.00000 0.00000 0.91666 A17 0.81271 -0.00001 0.00000 0.00003 0.00003 0.81273 A18 0.81511 0.00000 0.00000 0.00000 0.00000 0.81512 A19 2.20940 0.00000 0.00000 0.00011 0.00011 2.20951 A20 1.88501 0.00000 0.00000 0.00006 0.00006 1.88507 A21 1.60294 0.00000 0.00000 -0.00019 -0.00019 1.60275 A22 1.87467 0.00000 0.00000 -0.00010 -0.00010 1.87457 A23 1.57524 0.00000 0.00000 0.00004 0.00004 1.57528 A24 2.28942 0.00000 0.00000 -0.00009 -0.00009 2.28932 A25 2.08975 0.00000 0.00000 -0.00006 -0.00006 2.08969 A26 2.10938 0.00000 0.00000 0.00012 0.00012 2.10950 A27 1.31762 0.00000 0.00000 0.00019 0.00019 1.31781 A28 2.19478 0.00000 0.00000 -0.00030 -0.00030 2.19448 A29 1.53380 0.00000 0.00000 -0.00040 -0.00040 1.53340 A30 0.91667 0.00000 0.00000 -0.00001 -0.00001 0.91666 A31 0.81517 0.00000 0.00000 -0.00005 -0.00005 0.81512 A32 0.81273 0.00000 0.00000 0.00001 0.00001 0.81273 A33 1.86167 0.00000 0.00000 0.00005 0.00005 1.86172 A34 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A35 1.97322 0.00000 0.00000 0.00025 0.00024 1.97347 A36 1.53541 0.00000 0.00000 0.00033 0.00033 1.53574 A37 2.28823 -0.00001 0.00000 -0.00007 -0.00007 2.28816 A38 1.66875 0.00001 0.00000 0.00029 0.00029 1.66904 A39 1.79191 0.00000 0.00000 -0.00030 -0.00030 1.79161 A40 1.81702 0.00000 0.00000 -0.00055 -0.00055 1.81647 A41 0.83243 0.00000 0.00000 0.00007 0.00007 0.83250 A42 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A43 2.13303 0.00001 0.00000 0.00010 0.00010 2.13313 A44 1.53591 0.00000 0.00000 -0.00018 -0.00018 1.53573 A45 1.97353 0.00000 0.00000 -0.00007 -0.00007 1.97347 A46 2.28825 0.00000 0.00000 -0.00009 -0.00009 2.28816 A47 1.66879 0.00000 0.00000 0.00025 0.00025 1.66904 A48 1.81656 0.00000 0.00000 -0.00010 -0.00010 1.81647 A49 1.79183 -0.00001 0.00000 -0.00022 -0.00022 1.79161 A50 0.83239 0.00000 0.00000 0.00011 0.00011 0.83250 A51 1.56625 0.00000 0.00000 0.00006 0.00006 1.56631 A52 1.96605 0.00000 0.00000 -0.00009 -0.00009 1.96596 A53 1.79714 0.00000 0.00000 0.00008 0.00008 1.79722 A54 1.57838 0.00000 0.00000 -0.00007 -0.00007 1.57831 A55 2.07684 0.00000 0.00000 -0.00006 -0.00006 2.07678 A56 2.09580 0.00000 0.00000 0.00003 0.00003 2.09583 A57 2.08350 0.00000 0.00000 0.00001 0.00001 2.08352 A58 0.84478 0.00000 0.00000 0.00005 0.00005 0.84483 A59 2.14853 0.00000 0.00000 0.00008 0.00008 2.14861 A60 1.43076 0.00000 0.00000 -0.00021 -0.00021 1.43055 A61 2.17806 0.00001 0.00000 0.00009 0.00009 2.17815 A62 1.51537 0.00000 0.00000 -0.00002 -0.00002 1.51535 A63 2.08739 0.00001 0.00000 0.00006 0.00006 2.08745 A64 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A65 2.02437 -0.00001 0.00000 -0.00008 -0.00008 2.02428 A66 1.53893 0.00000 0.00000 -0.00008 -0.00008 1.53884 A67 1.43847 0.00000 0.00000 0.00019 0.00019 1.43866 A68 2.71893 0.00000 0.00000 -0.00008 -0.00008 2.71884 A69 1.69656 0.00000 0.00000 -0.00025 -0.00025 1.69632 A70 2.65922 0.00000 0.00000 0.00032 0.00032 2.65953 A71 1.96512 0.00000 0.00000 -0.00008 -0.00008 1.96504 A72 1.94447 0.00000 0.00000 -0.00003 -0.00003 1.94444 A73 1.84979 0.00000 0.00000 -0.00001 -0.00001 1.84978 A74 1.94888 0.00000 0.00000 0.00015 0.00015 1.94903 A75 1.89411 0.00000 0.00000 -0.00003 -0.00003 1.89408 A76 1.85452 0.00000 0.00000 0.00000 0.00000 1.85452 A77 1.53875 0.00000 0.00000 0.00009 0.00009 1.53884 A78 1.43845 0.00001 0.00000 0.00021 0.00021 1.43866 A79 2.71898 0.00000 0.00000 -0.00013 -0.00013 2.71884 A80 1.69605 0.00000 0.00000 0.00027 0.00027 1.69632 A81 2.65986 0.00000 0.00000 -0.00033 -0.00033 2.65953 A82 1.96506 -0.00001 0.00000 -0.00002 -0.00002 1.96504 A83 1.94898 0.00000 0.00000 0.00004 0.00004 1.94903 A84 1.89397 0.00000 0.00000 0.00010 0.00010 1.89408 A85 1.94426 0.00001 0.00000 0.00018 0.00018 1.94444 A86 1.84983 0.00000 0.00000 -0.00005 -0.00005 1.84978 A87 1.85480 -0.00001 0.00000 -0.00028 -0.00028 1.85452 A88 0.84480 0.00000 0.00000 0.00004 0.00004 0.84483 A89 2.14854 0.00000 0.00000 0.00007 0.00007 2.14861 A90 1.43053 0.00000 0.00000 0.00003 0.00003 1.43055 A91 2.17812 0.00000 0.00000 0.00003 0.00003 2.17815 A92 1.51554 0.00000 0.00000 -0.00019 -0.00019 1.51535 A93 2.08740 0.00000 0.00000 0.00005 0.00005 2.08745 A94 2.02432 0.00000 0.00000 -0.00003 -0.00003 2.02428 A95 2.09543 0.00000 0.00000 0.00000 0.00000 2.09544 A96 1.56637 0.00000 0.00000 -0.00005 -0.00005 1.56631 A97 1.96605 0.00000 0.00000 -0.00009 -0.00009 1.96596 A98 1.79733 0.00000 0.00000 -0.00011 -0.00011 1.79722 A99 1.57840 0.00000 0.00000 -0.00009 -0.00009 1.57831 A100 2.07681 0.00000 0.00000 -0.00003 -0.00003 2.07678 A101 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A102 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A103 0.87538 0.00001 0.00000 0.00007 0.00007 0.87545 A104 1.91390 0.00000 0.00000 -0.00053 -0.00053 1.91337 A105 2.16028 0.00000 0.00000 0.00001 0.00001 2.16029 A106 0.87538 0.00000 0.00000 0.00007 0.00007 0.87545 A107 1.91334 0.00000 0.00000 0.00003 0.00003 1.91337 A108 2.16070 0.00000 0.00000 -0.00041 -0.00041 2.16029 D1 0.11769 0.00000 0.00000 -0.00041 -0.00041 0.11728 D2 -3.04179 0.00000 0.00000 -0.00050 -0.00050 -3.04229 D3 1.08825 0.00000 0.00000 -0.00031 -0.00031 1.08794 D4 1.40139 0.00000 0.00000 -0.00006 -0.00006 1.40133 D5 -1.08956 0.00000 0.00000 -0.00066 -0.00066 -1.09022 D6 2.03414 0.00000 0.00000 -0.00075 -0.00075 2.03339 D7 -0.11900 0.00000 0.00000 -0.00056 -0.00056 -0.11956 D8 0.19414 0.00000 0.00000 -0.00031 -0.00031 0.19382 D9 -0.11765 0.00000 0.00000 0.00037 0.00037 -0.11728 D10 3.04187 0.00001 0.00000 0.00042 0.00042 3.04229 D11 -1.40153 0.00000 0.00000 0.00020 0.00020 -1.40133 D12 -1.08805 0.00000 0.00000 0.00011 0.00011 -1.08794 D13 1.09029 0.00000 0.00000 -0.00008 -0.00008 1.09022 D14 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2.92879 -0.00001 0.00000 -0.00016 -0.00016 2.92862 D216 -2.40182 0.00000 0.00000 -0.00038 -0.00038 -2.40220 D217 1.27328 0.00001 0.00000 0.00005 0.00005 1.27332 D218 -0.57349 0.00000 0.00000 0.00016 0.00016 -0.57333 D219 2.97655 0.00000 0.00000 0.00010 0.00010 2.97665 D220 -0.93175 0.00000 0.00000 -0.00014 -0.00014 -0.93189 D221 -2.77852 0.00000 0.00000 -0.00003 -0.00003 -2.77855 D222 0.77153 0.00000 0.00000 -0.00009 -0.00009 0.77144 D223 -2.94186 0.00001 0.00000 0.00013 0.00013 -2.94173 D224 1.49456 0.00000 0.00000 0.00024 0.00024 1.49480 D225 -1.23858 0.00000 0.00000 0.00018 0.00018 -1.23840 D226 0.61709 0.00000 0.00000 -0.00024 -0.00024 0.61685 D227 -0.33516 0.00000 0.00000 -0.00035 -0.00035 -0.33551 D228 -0.86592 0.00000 0.00000 -0.00042 -0.00042 -0.86634 D229 -1.81817 0.00000 0.00000 -0.00053 -0.00053 -1.81870 D230 1.34791 0.00000 0.00000 -0.00027 -0.00027 1.34764 D231 0.39566 0.00000 0.00000 -0.00038 -0.00038 0.39528 D232 -2.92823 0.00000 0.00000 -0.00039 -0.00039 -2.92863 D233 2.40270 0.00000 0.00000 -0.00051 -0.00051 2.40219 D234 -1.05598 0.00000 0.00000 -0.00015 -0.00015 -1.05612 D235 1.83641 0.00000 0.00000 -0.00021 -0.00021 1.83620 D236 0.60958 0.00000 0.00000 0.00005 0.00005 0.60964 D237 -2.78122 0.00000 0.00000 0.00000 0.00000 -2.78123 D238 -2.95723 0.00000 0.00000 0.00010 0.00010 -2.95712 D239 -0.06485 0.00000 0.00000 0.00005 0.00005 -0.06480 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001523 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-6.286879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,18) 2.6592 -DE/DX = 0.0 ! ! R4 R(1,19) 2.6602 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3731 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0633 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4815 -DE/DX = 0.0 ! ! R8 R(2,10) 2.7278 -DE/DX = 0.0 ! ! R9 R(2,11) 2.2609 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9062 -DE/DX = 0.0 ! ! R11 R(2,17) 2.6378 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0633 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4814 -DE/DX = 0.0 ! ! R14 R(3,13) 2.9061 -DE/DX = 0.0 ! ! R15 R(3,14) 2.2606 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7278 -DE/DX = 0.0 ! ! R17 R(3,20) 2.6375 -DE/DX = 0.0 ! ! R18 R(4,10) 2.7689 -DE/DX = 0.0 ! ! R19 R(4,11) 2.5063 -DE/DX = 0.0 ! ! R20 R(5,14) 2.5063 -DE/DX = 0.0 ! ! R21 R(5,15) 2.7693 -DE/DX = 0.0 ! ! R22 R(6,9) 1.1912 -DE/DX = 0.0 ! ! R23 R(6,11) 2.8363 -DE/DX = 0.0 ! ! R24 R(6,12) 2.9166 -DE/DX = 0.0 ! ! R25 R(6,18) 2.4259 -DE/DX = 0.0 ! ! R26 R(7,8) 1.1912 -DE/DX = 0.0 ! ! R27 R(7,13) 2.9164 -DE/DX = 0.0 ! ! R28 R(7,14) 2.8364 -DE/DX = 0.0 ! ! R29 R(7,19) 2.4258 -DE/DX = 0.0 ! ! R30 R(8,19) 2.6878 -DE/DX = 0.0 ! ! R31 R(9,18) 2.6887 -DE/DX = 0.0 ! ! R32 R(10,11) 1.3701 -DE/DX = 0.0 ! ! R33 R(10,15) 1.3976 -DE/DX = 0.0 ! ! R34 R(10,16) 1.0731 -DE/DX = 0.0 ! ! R35 R(11,12) 1.5188 -DE/DX = 0.0 ! ! R36 R(11,17) 1.074 -DE/DX = 0.0 ! ! R37 R(12,13) 1.5588 -DE/DX = 0.0 ! ! R38 R(12,18) 1.079 -DE/DX = 0.0 ! ! R39 R(12,23) 1.0848 -DE/DX = 0.0 ! ! R40 R(13,14) 1.5188 -DE/DX = 0.0 ! ! R41 R(13,19) 1.079 -DE/DX = 0.0 ! ! R42 R(13,22) 1.0848 -DE/DX = 0.0 ! ! R43 R(14,15) 1.37 -DE/DX = 0.0 ! ! R44 R(14,20) 1.074 -DE/DX = 0.0 ! ! R45 R(15,21) 1.0732 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1956 -DE/DX = 0.0 ! ! A2 A(6,1,19) 107.6971 -DE/DX = 0.0 ! ! A3 A(7,1,18) 107.6736 -DE/DX = 0.0 ! ! A4 A(18,1,19) 52.5674 -DE/DX = 0.0 ! ! A5 A(3,2,4) 126.6058 -DE/DX = 0.0 ! ! A6 A(3,2,6) 108.0091 -DE/DX = 0.0 ! ! A7 A(3,2,10) 90.2597 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.4032 -DE/DX = 0.0 ! ! A9 A(3,2,12) 91.8204 -DE/DX = 0.0 ! ! A10 A(3,2,17) 131.1636 -DE/DX = 0.0 ! ! A11 A(4,2,6) 119.725 -DE/DX = 0.0 ! ! A12 A(4,2,12) 120.8496 -DE/DX = 0.0 ! ! A13 A(4,2,17) 75.4922 -DE/DX = 0.0 ! ! A14 A(6,2,10) 125.7437 -DE/DX = 0.0 ! ! A15 A(6,2,17) 87.8573 -DE/DX = 0.0 ! ! A16 A(10,2,12) 52.5209 -DE/DX = 0.0 ! ! A17 A(10,2,17) 46.5646 -DE/DX = 0.0 ! ! A18 A(12,2,17) 46.7026 -DE/DX = 0.0 ! ! A19 A(2,3,5) 126.5892 -DE/DX = 0.0 ! ! A20 A(2,3,7) 108.0031 -DE/DX = 0.0 ! ! A21 A(2,3,13) 91.8415 -DE/DX = 0.0 ! ! A22 A(2,3,14) 107.4106 -DE/DX = 0.0 ! ! A23 A(2,3,15) 90.2545 -DE/DX = 0.0 ! ! A24 A(2,3,20) 131.1739 -DE/DX = 0.0 ! ! A25 A(5,3,7) 119.734 -DE/DX = 0.0 ! ! A26 A(5,3,13) 120.8584 -DE/DX = 0.0 ! ! A27 A(5,3,20) 75.4938 -DE/DX = 0.0 ! ! A28 A(7,3,15) 125.7516 -DE/DX = 0.0 ! ! A29 A(7,3,20) 87.8802 -DE/DX = 0.0 ! ! A30 A(13,3,15) 52.5215 -DE/DX = 0.0 ! ! A31 A(13,3,20) 46.7055 -DE/DX = 0.0 ! ! A32 A(15,3,20) 46.5658 -DE/DX = 0.0 ! ! A33 A(1,6,2) 106.6656 -DE/DX = 0.0 ! ! A34 A(1,6,9) 122.2185 -DE/DX = 0.0 ! ! A35 A(1,6,11) 113.0573 -DE/DX = 0.0 ! ! A36 A(1,6,12) 87.9724 -DE/DX = 0.0 ! ! A37 A(2,6,9) 131.1061 -DE/DX = 0.0 ! ! A38 A(2,6,18) 95.6123 -DE/DX = 0.0 ! ! A39 A(9,6,11) 102.6691 -DE/DX = 0.0 ! ! A40 A(9,6,12) 104.1073 -DE/DX = 0.0 ! ! A41 A(11,6,18) 47.6948 -DE/DX = 0.0 ! ! A42 A(1,7,3) 106.6696 -DE/DX = 0.0 ! ! A43 A(1,7,8) 122.2136 -DE/DX = 0.0 ! ! A44 A(1,7,13) 88.0012 -DE/DX = 0.0 ! ! A45 A(1,7,14) 113.075 -DE/DX = 0.0 ! ! A46 A(3,7,8) 131.107 -DE/DX = 0.0 ! ! A47 A(3,7,19) 95.6144 -DE/DX = 0.0 ! ! A48 A(8,7,13) 104.0815 -DE/DX = 0.0 ! ! A49 A(8,7,14) 102.6645 -DE/DX = 0.0 ! ! A50 A(14,7,19) 47.6922 -DE/DX = 0.0 ! ! A51 A(2,10,15) 89.7397 -DE/DX = 0.0 ! ! A52 A(2,10,16) 112.6465 -DE/DX = 0.0 ! ! A53 A(4,10,15) 102.9685 -DE/DX = 0.0 ! ! A54 A(4,10,16) 90.4347 -DE/DX = 0.0 ! ! A55 A(11,10,15) 118.9942 -DE/DX = 0.0 ! ! A56 A(11,10,16) 120.0807 -DE/DX = 0.0 ! ! A57 A(15,10,16) 119.376 -DE/DX = 0.0 ! ! A58 A(4,11,6) 48.4024 -DE/DX = 0.0 ! ! A59 A(4,11,12) 123.1017 -DE/DX = 0.0 ! ! A60 A(4,11,17) 81.9765 -DE/DX = 0.0 ! ! A61 A(6,11,10) 124.7935 -DE/DX = 0.0 ! ! A62 A(6,11,17) 86.8242 -DE/DX = 0.0 ! ! A63 A(10,11,12) 119.5989 -DE/DX = 0.0 ! ! A64 A(10,11,17) 120.0592 -DE/DX = 0.0 ! ! A65 A(12,11,17) 115.9876 -DE/DX = 0.0 ! ! A66 A(2,12,13) 88.1739 -DE/DX = 0.0 ! ! A67 A(2,12,18) 82.4181 -DE/DX = 0.0 ! ! A68 A(2,12,23) 155.783 -DE/DX = 0.0 ! ! A69 A(6,12,13) 97.2059 -DE/DX = 0.0 ! ! A70 A(6,12,23) 152.3618 -DE/DX = 0.0 ! ! A71 A(11,12,13) 112.5931 -DE/DX = 0.0 ! ! A72 A(11,12,18) 111.4102 -DE/DX = 0.0 ! ! A73 A(11,12,23) 105.9852 -DE/DX = 0.0 ! ! A74 A(13,12,18) 111.6625 -DE/DX = 0.0 ! ! A75 A(13,12,23) 108.5243 -DE/DX = 0.0 ! ! A76 A(18,12,23) 106.2561 -DE/DX = 0.0 ! ! A77 A(3,13,12) 88.1641 -DE/DX = 0.0 ! ! A78 A(3,13,19) 82.4172 -DE/DX = 0.0 ! ! A79 A(3,13,22) 155.7858 -DE/DX = 0.0 ! ! A80 A(7,13,12) 97.1764 -DE/DX = 0.0 ! ! A81 A(7,13,22) 152.3985 -DE/DX = 0.0 ! ! A82 A(12,13,14) 112.5897 -DE/DX = 0.0 ! ! A83 A(12,13,19) 111.6686 -DE/DX = 0.0 ! ! A84 A(12,13,22) 108.5167 -DE/DX = 0.0 ! ! A85 A(14,13,19) 111.3978 -DE/DX = 0.0 ! ! A86 A(14,13,22) 105.9876 -DE/DX = 0.0 ! ! A87 A(19,13,22) 106.272 -DE/DX = 0.0 ! ! A88 A(5,14,7) 48.4034 -DE/DX = 0.0 ! ! A89 A(5,14,13) 123.102 -DE/DX = 0.0 ! ! A90 A(5,14,20) 81.9633 -DE/DX = 0.0 ! ! A91 A(7,14,15) 124.7969 -DE/DX = 0.0 ! ! A92 A(7,14,20) 86.8338 -DE/DX = 0.0 ! ! A93 A(13,14,15) 119.5993 -DE/DX = 0.0 ! ! A94 A(13,14,20) 115.9847 -DE/DX = 0.0 ! ! A95 A(15,14,20) 120.0596 -DE/DX = 0.0 ! ! A96 A(3,15,10) 89.7462 -DE/DX = 0.0 ! ! A97 A(3,15,21) 112.6463 -DE/DX = 0.0 ! ! A98 A(5,15,10) 102.9794 -DE/DX = 0.0 ! ! A99 A(5,15,21) 90.4359 -DE/DX = 0.0 ! ! A100 A(10,15,14) 118.9922 -DE/DX = 0.0 ! ! A101 A(10,15,21) 119.3759 -DE/DX = 0.0 ! ! A102 A(14,15,21) 120.0826 -DE/DX = 0.0 ! ! A103 A(1,18,9) 50.1556 -DE/DX = 0.0 ! ! A104 A(1,18,12) 109.6582 -DE/DX = 0.0 ! ! A105 A(9,18,12) 123.7748 -DE/DX = 0.0 ! ! A106 A(1,19,8) 50.1556 -DE/DX = 0.0 ! ! A107 A(1,19,13) 109.6263 -DE/DX = 0.0 ! ! A108 A(8,19,13) 123.799 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 6.7429 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -174.2819 -DE/DX = 0.0 ! ! D3 D(7,1,6,11) 62.352 -DE/DX = 0.0 ! ! D4 D(7,1,6,12) 80.2935 -DE/DX = 0.0 ! ! D5 D(19,1,6,2) -62.4274 -DE/DX = 0.0 ! ! D6 D(19,1,6,9) 116.5478 -DE/DX = 0.0 ! ! D7 D(19,1,6,11) -6.8183 -DE/DX = 0.0 ! ! D8 D(19,1,6,12) 11.1232 -DE/DX = 0.0 ! ! D9 D(6,1,7,3) -6.7407 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) 174.2864 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -80.3018 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) -62.3406 -DE/DX = 0.0 ! ! D13 D(18,1,7,3) 62.4693 -DE/DX = 0.0 ! ! D14 D(18,1,7,8) -116.5036 -DE/DX = 0.0 ! ! D15 D(18,1,7,13) -11.0918 -DE/DX = 0.0 ! ! D16 D(18,1,7,14) 6.8694 -DE/DX = 0.0 ! ! D17 D(7,1,18,9) -133.6535 -DE/DX = 0.0 ! ! D18 D(7,1,18,12) -15.5685 -DE/DX = 0.0 ! ! D19 D(19,1,18,9) -170.2522 -DE/DX = 0.0 ! ! D20 D(19,1,18,12) -52.1673 -DE/DX = 0.0 ! ! D21 D(6,1,19,8) 133.6475 -DE/DX = 0.0 ! ! D22 D(6,1,19,13) 15.507 -DE/DX = 0.0 ! ! D23 D(18,1,19,8) 170.2915 -DE/DX = 0.0 ! ! D24 D(18,1,19,13) 52.1509 -DE/DX = 0.0 ! ! D25 D(4,2,3,5) 0.0314 -DE/DX = 0.0 ! ! D26 D(4,2,3,7) 153.0004 -DE/DX = 0.0 ! ! D27 D(4,2,3,13) -131.4982 -DE/DX = 0.0 ! ! D28 D(4,2,3,14) -104.0753 -DE/DX = 0.0 ! ! D29 D(4,2,3,15) -78.9895 -DE/DX = 0.0 ! ! D30 D(4,2,3,20) -103.5514 -DE/DX = 0.0 ! ! D31 D(6,2,3,5) -152.9649 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) 0.0041 -DE/DX = 0.0 ! ! D33 D(6,2,3,13) 75.5056 -DE/DX = 0.0 ! ! D34 D(6,2,3,14) 102.9284 -DE/DX = 0.0 ! ! D35 D(6,2,3,15) 128.0143 -DE/DX = 0.0 ! ! D36 D(6,2,3,20) 103.4523 -DE/DX = 0.0 ! ! D37 D(10,2,3,5) 79.0298 -DE/DX = 0.0 ! ! D38 D(10,2,3,7) -128.0012 -DE/DX = 0.0 ! ! D39 D(10,2,3,13) -52.4998 -DE/DX = 0.0 ! ! D40 D(10,2,3,14) -25.0769 -DE/DX = 0.0 ! ! D41 D(10,2,3,15) 0.0089 -DE/DX = 0.0 ! ! D42 D(10,2,3,20) -24.553 -DE/DX = 0.0 ! ! D43 D(11,2,3,5) 104.1267 -DE/DX = 0.0 ! ! D44 D(11,2,3,7) -102.9042 -DE/DX = 0.0 ! ! D45 D(11,2,3,13) -27.4028 -DE/DX = 0.0 ! ! D46 D(11,2,3,14) 0.02 -DE/DX = 0.0 ! ! D47 D(11,2,3,15) 25.1059 -DE/DX = 0.0 ! ! D48 D(11,2,3,20) 0.5439 -DE/DX = 0.0 ! ! D49 D(12,2,3,5) 131.5385 -DE/DX = 0.0 ! ! D50 D(12,2,3,7) -75.4925 -DE/DX = 0.0 ! ! D51 D(12,2,3,13) 0.0089 -DE/DX = 0.0 ! ! D52 D(12,2,3,14) 27.4318 -DE/DX = 0.0 ! ! D53 D(12,2,3,15) 52.5176 -DE/DX = 0.0 ! ! D54 D(12,2,3,20) 27.9557 -DE/DX = 0.0 ! ! D55 D(17,2,3,5) 103.6195 -DE/DX = 0.0 ! ! D56 D(17,2,3,7) -103.4115 -DE/DX = 0.0 ! ! D57 D(17,2,3,13) -27.9101 -DE/DX = 0.0 ! ! D58 D(17,2,3,14) -0.4872 -DE/DX = 0.0 ! ! D59 D(17,2,3,15) 24.5986 -DE/DX = 0.0 ! ! D60 D(17,2,3,20) 0.0367 -DE/DX = 0.0 ! ! D61 D(3,2,6,1) -4.0536 -DE/DX = 0.0 ! ! D62 D(3,2,6,9) 177.097 -DE/DX = 0.0 ! ! D63 D(3,2,6,18) -88.9759 -DE/DX = 0.0 ! ! D64 D(4,2,6,1) -159.2368 -DE/DX = 0.0 ! ! D65 D(4,2,6,9) 21.9138 -DE/DX = 0.0 ! ! D66 D(4,2,6,18) 115.8409 -DE/DX = 0.0 ! ! D67 D(10,2,6,1) 99.8242 -DE/DX = 0.0 ! ! D68 D(10,2,6,9) -79.0251 -DE/DX = 0.0 ! ! D69 D(10,2,6,18) 14.9019 -DE/DX = 0.0 ! ! D70 D(17,2,6,1) 128.8245 -DE/DX = 0.0 ! ! D71 D(17,2,6,9) -50.0249 -DE/DX = 0.0 ! ! D72 D(17,2,6,18) 43.9022 -DE/DX = 0.0 ! ! D73 D(3,2,10,15) -0.0175 -DE/DX = 0.0 ! ! D74 D(3,2,10,16) -121.9979 -DE/DX = 0.0 ! ! D75 D(6,2,10,15) -112.6106 -DE/DX = 0.0 ! ! D76 D(6,2,10,16) 125.4089 -DE/DX = 0.0 ! ! D77 D(12,2,10,15) -92.1124 -DE/DX = 0.0 ! ! D78 D(12,2,10,16) 145.9071 -DE/DX = 0.0 ! ! D79 D(17,2,10,15) -154.4606 -DE/DX = 0.0 ! ! D80 D(17,2,10,16) 83.559 -DE/DX = 0.0 ! ! D81 D(3,2,12,13) -0.0166 -DE/DX = 0.0 ! ! D82 D(3,2,12,18) 112.1206 -DE/DX = 0.0 ! ! D83 D(3,2,12,23) -134.7684 -DE/DX = 0.0 ! ! D84 D(4,2,12,13) 135.5375 -DE/DX = 0.0 ! ! D85 D(4,2,12,18) -112.3253 -DE/DX = 0.0 ! ! D86 D(4,2,12,23) 0.7857 -DE/DX = 0.0 ! ! D87 D(10,2,12,13) 88.9144 -DE/DX = 0.0 ! ! D88 D(10,2,12,18) -158.9484 -DE/DX = 0.0 ! ! D89 D(10,2,12,23) -45.8374 -DE/DX = 0.0 ! ! D90 D(17,2,12,13) 151.0151 -DE/DX = 0.0 ! ! D91 D(17,2,12,18) -96.8477 -DE/DX = 0.0 ! ! D92 D(17,2,12,23) 16.2633 -DE/DX = 0.0 ! ! D93 D(2,3,7,1) 4.0467 -DE/DX = 0.0 ! ! D94 D(2,3,7,8) -177.1067 -DE/DX = 0.0 ! ! D95 D(2,3,7,19) 89.0231 -DE/DX = 0.0 ! ! D96 D(5,3,7,1) 159.197 -DE/DX = 0.0 ! ! D97 D(5,3,7,8) -21.9564 -DE/DX = 0.0 ! ! D98 D(5,3,7,19) -115.8266 -DE/DX = 0.0 ! ! D99 D(15,3,7,1) -99.8233 -DE/DX = 0.0 ! ! D100 D(15,3,7,8) 79.0233 -DE/DX = 0.0 ! ! D101 D(15,3,7,19) -14.8469 -DE/DX = 0.0 ! ! D102 D(20,3,7,1) -128.8504 -DE/DX = 0.0 ! ! D103 D(20,3,7,8) 49.9962 -DE/DX = 0.0 ! ! D104 D(20,3,7,19) -43.874 -DE/DX = 0.0 ! ! D105 D(2,3,13,12) -0.0166 -DE/DX = 0.0 ! ! D106 D(2,3,13,19) -112.1617 -DE/DX = 0.0 ! ! D107 D(2,3,13,22) 134.6865 -DE/DX = 0.0 ! ! D108 D(5,3,13,12) -135.573 -DE/DX = 0.0 ! ! D109 D(5,3,13,19) 112.282 -DE/DX = 0.0 ! ! D110 D(5,3,13,22) -0.8698 -DE/DX = 0.0 ! ! D111 D(15,3,13,12) -88.925 -DE/DX = 0.0 ! ! D112 D(15,3,13,19) 158.93 -DE/DX = 0.0 ! ! D113 D(15,3,13,22) 45.7782 -DE/DX = 0.0 ! ! D114 D(20,3,13,12) -151.0258 -DE/DX = 0.0 ! ! D115 D(20,3,13,19) 96.8291 -DE/DX = 0.0 ! ! D116 D(20,3,13,22) -16.3227 -DE/DX = 0.0 ! ! D117 D(2,3,15,10) -0.0175 -DE/DX = 0.0 ! ! D118 D(2,3,15,21) 121.966 -DE/DX = 0.0 ! ! D119 D(7,3,15,10) 112.5664 -DE/DX = 0.0 ! ! D120 D(7,3,15,21) -125.4502 -DE/DX = 0.0 ! ! D121 D(13,3,15,10) 92.108 -DE/DX = 0.0 ! ! D122 D(13,3,15,21) -145.9085 -DE/DX = 0.0 ! ! D123 D(20,3,15,10) 154.4595 -DE/DX = 0.0 ! ! D124 D(20,3,15,21) -83.5571 -DE/DX = 0.0 ! ! D125 D(2,4,10,11) 61.2177 -DE/DX = 0.0 ! ! D126 D(3,5,14,15) 108.9913 -DE/DX = 0.0 ! ! D127 D(1,6,11,4) -123.189 -DE/DX = 0.0 ! ! D128 D(1,6,11,10) -80.3629 -DE/DX = 0.0 ! ! D129 D(1,6,11,17) 154.7244 -DE/DX = 0.0 ! ! D130 D(9,6,11,4) 103.2139 -DE/DX = 0.0 ! ! D131 D(9,6,11,10) 146.04 -DE/DX = 0.0 ! ! D132 D(9,6,11,17) 21.1273 -DE/DX = 0.0 ! ! D133 D(18,6,11,4) -179.643 -DE/DX = 0.0 ! ! D134 D(18,6,11,10) -136.8169 -DE/DX = 0.0 ! ! D135 D(18,6,11,17) 98.2704 -DE/DX = 0.0 ! ! D136 D(1,6,12,13) -34.6631 -DE/DX = 0.0 ! ! D137 D(1,6,12,23) 124.0521 -DE/DX = 0.0 ! ! D138 D(9,6,12,13) -157.4269 -DE/DX = 0.0 ! ! D139 D(9,6,12,23) 1.2884 -DE/DX = 0.0 ! ! D140 D(1,7,13,12) 34.6233 -DE/DX = 0.0 ! ! D141 D(1,7,13,22) -124.0768 -DE/DX = 0.0 ! ! D142 D(8,7,13,12) 157.3868 -DE/DX = 0.0 ! ! D143 D(8,7,13,22) -1.3134 -DE/DX = 0.0 ! ! D144 D(1,7,14,5) 123.1735 -DE/DX = 0.0 ! ! D145 D(1,7,14,15) 80.3115 -DE/DX = 0.0 ! ! D146 D(1,7,14,20) -154.766 -DE/DX = 0.0 ! ! D147 D(8,7,14,5) -103.2268 -DE/DX = 0.0 ! ! D148 D(8,7,14,15) -146.0888 -DE/DX = 0.0 ! ! D149 D(8,7,14,20) -21.1663 -DE/DX = 0.0 ! ! D150 D(19,7,14,5) 179.6894 -DE/DX = 0.0 ! ! D151 D(19,7,14,15) 136.8274 -DE/DX = 0.0 ! ! D152 D(19,7,14,20) -98.2502 -DE/DX = 0.0 ! ! D153 D(15,10,11,6) 60.5179 -DE/DX = 0.0 ! ! D154 D(15,10,11,12) -34.9226 -DE/DX = 0.0 ! ! D155 D(15,10,11,17) 169.4342 -DE/DX = 0.0 ! ! D156 D(16,10,11,6) -105.2041 -DE/DX = 0.0 ! ! D157 D(16,10,11,12) 159.3554 -DE/DX = 0.0 ! ! D158 D(16,10,11,17) 3.7122 -DE/DX = 0.0 ! ! D159 D(2,10,15,3) 0.0088 -DE/DX = 0.0 ! ! D160 D(2,10,15,5) -18.0817 -DE/DX = 0.0 ! ! D161 D(2,10,15,14) 49.7689 -DE/DX = 0.0 ! ! D162 D(2,10,15,21) -116.0546 -DE/DX = 0.0 ! ! D163 D(4,10,15,3) 18.1034 -DE/DX = 0.0 ! ! D164 D(4,10,15,5) 0.0129 -DE/DX = 0.0 ! ! D165 D(4,10,15,14) 67.8636 -DE/DX = 0.0 ! ! D166 D(4,10,15,21) -97.96 -DE/DX = 0.0 ! ! D167 D(11,10,15,3) -49.7556 -DE/DX = 0.0 ! ! D168 D(11,10,15,5) -67.8462 -DE/DX = 0.0 ! ! D169 D(11,10,15,14) 0.0045 -DE/DX = 0.0 ! ! D170 D(11,10,15,21) -165.819 -DE/DX = 0.0 ! ! D171 D(16,10,15,3) 116.0684 -DE/DX = 0.0 ! ! D172 D(16,10,15,5) 97.9779 -DE/DX = 0.0 ! ! D173 D(16,10,15,14) 165.8285 -DE/DX = 0.0 ! ! D174 D(16,10,15,21) 0.005 -DE/DX = 0.0 ! ! D175 D(4,11,12,13) -72.9558 -DE/DX = 0.0 ! ! D176 D(4,11,12,18) 53.3873 -DE/DX = 0.0 ! ! D177 D(4,11,12,23) 168.5441 -DE/DX = 0.0 ! ! D178 D(10,11,12,13) 32.8313 -DE/DX = 0.0 ! ! D179 D(10,11,12,18) 159.1743 -DE/DX = 0.0 ! ! D180 D(10,11,12,23) -85.6689 -DE/DX = 0.0 ! ! D181 D(17,11,12,13) -170.5659 -DE/DX = 0.0 ! ! D182 D(17,11,12,18) -44.2228 -DE/DX = 0.0 ! ! D183 D(17,11,12,23) 70.934 -DE/DX = 0.0 ! ! D184 D(2,12,13,3) 0.0078 -DE/DX = 0.0 ! ! D185 D(2,12,13,7) 28.136 -DE/DX = 0.0 ! ! D186 D(2,12,13,14) -45.0904 -DE/DX = 0.0 ! ! D187 D(2,12,13,19) 81.1026 -DE/DX = 0.0 ! ! D188 D(2,12,13,22) -162.0875 -DE/DX = 0.0 ! ! D189 D(6,12,13,3) -28.1137 -DE/DX = 0.0 ! ! D190 D(6,12,13,7) 0.0144 -DE/DX = 0.0 ! ! D191 D(6,12,13,14) -73.212 -DE/DX = 0.0 ! ! D192 D(6,12,13,19) 52.981 -DE/DX = 0.0 ! ! D193 D(6,12,13,22) 169.7909 -DE/DX = 0.0 ! ! D194 D(11,12,13,3) 45.1149 -DE/DX = 0.0 ! ! D195 D(11,12,13,7) 73.2431 -DE/DX = 0.0 ! ! D196 D(11,12,13,14) 0.0167 -DE/DX = 0.0 ! ! D197 D(11,12,13,19) 126.2097 -DE/DX = 0.0 ! ! D198 D(11,12,13,22) -116.9805 -DE/DX = 0.0 ! ! D199 D(18,12,13,3) -81.0925 -DE/DX = 0.0 ! ! D200 D(18,12,13,7) -52.9643 -DE/DX = 0.0 ! ! D201 D(18,12,13,14) -126.1907 -DE/DX = 0.0 ! ! D202 D(18,12,13,19) 0.0023 -DE/DX = 0.0 ! ! D203 D(18,12,13,22) 116.8121 -DE/DX = 0.0 ! ! D204 D(23,12,13,3) 162.1159 -DE/DX = 0.0 ! ! D205 D(23,12,13,7) -169.7559 -DE/DX = 0.0 ! ! D206 D(23,12,13,14) 117.0177 -DE/DX = 0.0 ! ! D207 D(23,12,13,19) -116.7893 -DE/DX = 0.0 ! ! D208 D(23,12,13,22) 0.0205 -DE/DX = 0.0 ! ! D209 D(2,12,18,1) -35.3333 -DE/DX = 0.0 ! ! D210 D(2,12,18,9) 19.2456 -DE/DX = 0.0 ! ! D211 D(11,12,18,1) -77.2034 -DE/DX = 0.0 ! ! D212 D(11,12,18,9) -22.6245 -DE/DX = 0.0 ! ! D213 D(13,12,18,1) 49.6493 -DE/DX = 0.0 ! ! D214 D(13,12,18,9) 104.2282 -DE/DX = 0.0 ! ! D215 D(23,12,18,1) 167.8071 -DE/DX = 0.0 ! ! D216 D(23,12,18,9) -137.6139 -DE/DX = 0.0 ! ! D217 D(12,13,14,5) 72.9533 -DE/DX = 0.0 ! ! D218 D(12,13,14,15) -32.8586 -DE/DX = 0.0 ! ! D219 D(12,13,14,20) 170.5439 -DE/DX = 0.0 ! ! D220 D(19,13,14,5) -53.3853 -DE/DX = 0.0 ! ! D221 D(19,13,14,15) -159.1972 -DE/DX = 0.0 ! ! D222 D(19,13,14,20) 44.2053 -DE/DX = 0.0 ! ! D223 D(22,13,14,5) -168.5561 -DE/DX = 0.0 ! ! D224 D(22,13,14,15) 85.6319 -DE/DX = 0.0 ! ! D225 D(22,13,14,20) -70.9655 -DE/DX = 0.0 ! ! D226 D(3,13,19,1) 35.3568 -DE/DX = 0.0 ! ! D227 D(3,13,19,8) -19.2031 -DE/DX = 0.0 ! ! D228 D(12,13,19,1) -49.6137 -DE/DX = 0.0 ! ! D229 D(12,13,19,8) -104.1736 -DE/DX = 0.0 ! ! D230 D(14,13,19,1) 77.2294 -DE/DX = 0.0 ! ! D231 D(14,13,19,8) 22.6695 -DE/DX = 0.0 ! ! D232 D(22,13,19,1) -167.7754 -DE/DX = 0.0 ! ! D233 D(22,13,19,8) 137.6646 -DE/DX = 0.0 ! ! D234 D(7,14,15,10) -60.5029 -DE/DX = 0.0 ! ! D235 D(7,14,15,21) 105.2183 -DE/DX = 0.0 ! ! D236 D(13,14,15,10) 34.9265 -DE/DX = 0.0 ! ! D237 D(13,14,15,21) -159.3523 -DE/DX = 0.0 ! ! D238 D(20,14,15,10) -169.4367 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 8.8 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:55:05 2013.