Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65070/Gau-2724.inp -scrdir=/home/scan-user-1/run/65070/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2725. 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 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2856994.cx1b/rwf ----------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq rhf/3-21g ----------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 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=1,16=1,25=1,30=1,71=1,116=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; ----------- ENDO Frozen ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.40415 -0.76121 -0.50483 C -1.31611 -1.36294 0.31531 C -1.31605 1.36275 0.31556 C -2.40416 0.76125 -0.50463 H -2.35241 -1.14392 -1.55879 H -3.38174 -1.12824 -0.0822 H -2.35253 1.14424 -1.55849 H -3.3817 1.12817 -0.0818 C 0.28272 -0.69728 -1.04139 H -0.17732 -1.36063 -1.77703 C 0.28259 0.69718 -1.04142 H -0.17765 1.36043 -1.77702 H -1.16642 2.44899 0.20058 H -1.16655 -2.44916 0.20017 C -0.82158 0.70498 1.42331 H -0.2833 1.24909 2.21451 C -0.82162 -0.7054 1.42318 H -0.28331 -1.24969 2.21425 C 1.4635 1.13909 -0.24613 C 1.46375 -1.13892 -0.24611 O 1.94164 2.22045 0.05515 O 1.9422 -2.22015 0.0552 O 2.14987 0.00017 0.22073 The following ModRedundant input section has been read: B 3 11 D B 2 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5225 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1225 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1265 calculate D2E/DX2 analytically ! ! R5 R(1,9) 2.7407 calculate D2E/DX2 analytically ! ! R6 R(1,10) 2.6337 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3822 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(2,17) 1.3799 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.8448 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4895 calculate D2E/DX2 analytically ! ! R13 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,12) 2.3822 calculate D2E/DX2 analytically ! ! R15 R(3,13) 1.1025 calculate D2E/DX2 analytically ! ! R16 R(3,15) 1.38 calculate D2E/DX2 analytically ! ! R17 R(3,19) 2.8445 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.1225 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.1265 calculate D2E/DX2 analytically ! ! R20 R(4,11) 2.7406 calculate D2E/DX2 analytically ! ! R21 R(4,12) 2.6335 calculate D2E/DX2 analytically ! ! R22 R(5,9) 2.7223 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.7223 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3945 calculate D2E/DX2 analytically ! ! R26 R(9,14) 2.5906 calculate D2E/DX2 analytically ! ! R27 R(9,17) 2.7007 calculate D2E/DX2 analytically ! ! R28 R(9,20) 1.4908 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.0922 calculate D2E/DX2 analytically ! ! R30 R(11,13) 2.5906 calculate D2E/DX2 analytically ! ! R31 R(11,15) 2.7008 calculate D2E/DX2 analytically ! ! R32 R(11,19) 1.4907 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.1008 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.4104 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.1008 calculate D2E/DX2 analytically ! ! R36 R(19,21) 1.2201 calculate D2E/DX2 analytically ! ! R37 R(19,23) 1.4093 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.2201 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.4093 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.8234 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2183 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.2007 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9422 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0118 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 88.6653 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 103.1596 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 106.3307 calculate D2E/DX2 analytically ! ! A9 A(5,1,10) 55.241 calculate D2E/DX2 analytically ! ! A10 A(6,1,9) 158.7209 calculate D2E/DX2 analytically ! ! A11 A(6,1,10) 147.2247 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 116.0793 calculate D2E/DX2 analytically ! ! A13 A(1,2,17) 120.7522 calculate D2E/DX2 analytically ! ! A14 A(1,2,20) 124.9826 calculate D2E/DX2 analytically ! ! A15 A(10,2,14) 81.047 calculate D2E/DX2 analytically ! ! A16 A(10,2,17) 122.2348 calculate D2E/DX2 analytically ! ! A17 A(10,2,20) 50.1676 calculate D2E/DX2 analytically ! ! A18 A(14,2,17) 120.3109 calculate D2E/DX2 analytically ! ! A19 A(14,2,20) 85.6651 calculate D2E/DX2 analytically ! ! A20 A(17,2,20) 76.7473 calculate D2E/DX2 analytically ! ! A21 A(4,3,13) 116.0782 calculate D2E/DX2 analytically ! ! A22 A(4,3,15) 120.7513 calculate D2E/DX2 analytically ! ! A23 A(4,3,19) 124.9847 calculate D2E/DX2 analytically ! ! A24 A(12,3,13) 81.0535 calculate D2E/DX2 analytically ! ! A25 A(12,3,15) 122.239 calculate D2E/DX2 analytically ! ! A26 A(12,3,19) 50.1716 calculate D2E/DX2 analytically ! ! A27 A(13,3,15) 120.3127 calculate D2E/DX2 analytically ! ! A28 A(13,3,19) 85.6561 calculate D2E/DX2 analytically ! ! A29 A(15,3,19) 76.7557 calculate D2E/DX2 analytically ! ! A30 A(1,4,3) 113.8227 calculate D2E/DX2 analytically ! ! A31 A(1,4,7) 109.9426 calculate D2E/DX2 analytically ! ! A32 A(1,4,8) 109.0122 calculate D2E/DX2 analytically ! ! A33 A(1,4,11) 88.6586 calculate D2E/DX2 analytically ! ! A34 A(1,4,12) 103.1474 calculate D2E/DX2 analytically ! ! A35 A(3,4,7) 110.2188 calculate D2E/DX2 analytically ! ! A36 A(3,4,8) 107.2003 calculate D2E/DX2 analytically ! ! A37 A(7,4,8) 106.3303 calculate D2E/DX2 analytically ! ! A38 A(7,4,12) 55.2405 calculate D2E/DX2 analytically ! ! A39 A(8,4,11) 158.7253 calculate D2E/DX2 analytically ! ! A40 A(8,4,12) 147.2355 calculate D2E/DX2 analytically ! ! A41 A(1,9,11) 91.3312 calculate D2E/DX2 analytically ! ! A42 A(1,9,14) 48.8473 calculate D2E/DX2 analytically ! ! A43 A(1,9,17) 54.5766 calculate D2E/DX2 analytically ! ! A44 A(1,9,20) 131.7076 calculate D2E/DX2 analytically ! ! A45 A(2,9,5) 50.5134 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 107.6083 calculate D2E/DX2 analytically ! ! A47 A(5,9,10) 50.5512 calculate D2E/DX2 analytically ! ! A48 A(5,9,11) 99.4371 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 55.8483 calculate D2E/DX2 analytically ! ! A50 A(5,9,17) 77.1227 calculate D2E/DX2 analytically ! ! A51 A(5,9,20) 145.0493 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 127.3956 calculate D2E/DX2 analytically ! ! A53 A(10,9,14) 71.1209 calculate D2E/DX2 analytically ! ! A54 A(10,9,17) 116.1423 calculate D2E/DX2 analytically ! ! A55 A(10,9,20) 120.8706 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 132.5481 calculate D2E/DX2 analytically ! ! A57 A(11,9,17) 90.1707 calculate D2E/DX2 analytically ! ! A58 A(11,9,20) 107.2378 calculate D2E/DX2 analytically ! ! A59 A(14,9,17) 48.0748 calculate D2E/DX2 analytically ! ! A60 A(14,9,20) 89.2661 calculate D2E/DX2 analytically ! ! A61 A(17,9,20) 80.5739 calculate D2E/DX2 analytically ! ! A62 A(3,11,7) 50.5133 calculate D2E/DX2 analytically ! ! A63 A(3,11,9) 107.6135 calculate D2E/DX2 analytically ! ! A64 A(4,11,9) 91.3449 calculate D2E/DX2 analytically ! ! A65 A(4,11,13) 48.8477 calculate D2E/DX2 analytically ! ! A66 A(4,11,15) 54.5763 calculate D2E/DX2 analytically ! ! A67 A(4,11,19) 131.6957 calculate D2E/DX2 analytically ! ! A68 A(7,11,9) 99.4577 calculate D2E/DX2 analytically ! ! A69 A(7,11,12) 50.539 calculate D2E/DX2 analytically ! ! A70 A(7,11,13) 55.8466 calculate D2E/DX2 analytically ! ! A71 A(7,11,15) 77.1221 calculate D2E/DX2 analytically ! ! A72 A(7,11,19) 145.0279 calculate D2E/DX2 analytically ! ! A73 A(9,11,12) 127.397 calculate D2E/DX2 analytically ! ! A74 A(9,11,13) 132.5532 calculate D2E/DX2 analytically ! ! A75 A(9,11,15) 90.167 calculate D2E/DX2 analytically ! ! A76 A(9,11,19) 107.2386 calculate D2E/DX2 analytically ! ! A77 A(12,11,13) 71.1279 calculate D2E/DX2 analytically ! ! A78 A(12,11,15) 116.1437 calculate D2E/DX2 analytically ! ! A79 A(12,11,19) 120.871 calculate D2E/DX2 analytically ! ! A80 A(13,11,15) 48.0746 calculate D2E/DX2 analytically ! ! A81 A(13,11,19) 89.247 calculate D2E/DX2 analytically ! ! A82 A(15,11,19) 80.5694 calculate D2E/DX2 analytically ! ! A83 A(3,15,16) 121.1026 calculate D2E/DX2 analytically ! ! A84 A(3,15,17) 118.4623 calculate D2E/DX2 analytically ! ! A85 A(11,15,16) 117.2219 calculate D2E/DX2 analytically ! ! A86 A(11,15,17) 89.8302 calculate D2E/DX2 analytically ! ! A87 A(16,15,17) 119.6273 calculate D2E/DX2 analytically ! ! A88 A(2,17,15) 118.4622 calculate D2E/DX2 analytically ! ! A89 A(2,17,18) 121.102 calculate D2E/DX2 analytically ! ! A90 A(9,17,15) 89.8321 calculate D2E/DX2 analytically ! ! A91 A(9,17,18) 117.2137 calculate D2E/DX2 analytically ! ! A92 A(15,17,18) 119.6274 calculate D2E/DX2 analytically ! ! A93 A(3,19,21) 105.336 calculate D2E/DX2 analytically ! ! A94 A(3,19,23) 118.2959 calculate D2E/DX2 analytically ! ! A95 A(11,19,21) 134.8199 calculate D2E/DX2 analytically ! ! A96 A(11,19,23) 108.8423 calculate D2E/DX2 analytically ! ! A97 A(21,19,23) 116.3316 calculate D2E/DX2 analytically ! ! A98 A(2,20,22) 105.3466 calculate D2E/DX2 analytically ! ! A99 A(2,20,23) 118.294 calculate D2E/DX2 analytically ! ! A100 A(9,20,22) 134.8227 calculate D2E/DX2 analytically ! ! A101 A(9,20,23) 108.8419 calculate D2E/DX2 analytically ! ! A102 A(22,20,23) 116.3292 calculate D2E/DX2 analytically ! ! A103 A(19,23,20) 107.8387 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,14) -169.418 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 29.6635 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -65.5443 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -45.3666 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,17) 153.7148 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 58.5071 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,14) 69.954 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,17) -90.9645 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 173.8277 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.2065 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6009 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,11) 48.3092 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,12) 66.7593 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,3) -124.1947 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,7) 0.0062 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,8) 116.1988 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,11) -75.8911 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,12) -57.441 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,3) 119.6127 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,7) -116.1864 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,8) 0.0062 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,11) 167.9163 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,12) -173.6336 calculate D2E/DX2 analytically ! ! D25 D(9,1,4,3) -48.2988 calculate D2E/DX2 analytically ! ! D26 D(9,1,4,7) 75.9021 calculate D2E/DX2 analytically ! ! D27 D(9,1,4,8) -167.9053 calculate D2E/DX2 analytically ! ! D28 D(9,1,4,11) 0.0048 calculate D2E/DX2 analytically ! ! D29 D(9,1,4,12) 18.4549 calculate D2E/DX2 analytically ! ! D30 D(10,1,4,3) -66.7435 calculate D2E/DX2 analytically ! ! D31 D(10,1,4,7) 57.4573 calculate D2E/DX2 analytically ! ! D32 D(10,1,4,8) 173.65 calculate D2E/DX2 analytically ! ! D33 D(10,1,4,11) -18.4399 calculate D2E/DX2 analytically ! ! D34 D(10,1,4,12) 0.0102 calculate D2E/DX2 analytically ! ! D35 D(4,1,9,11) -0.0094 calculate D2E/DX2 analytically ! ! D36 D(4,1,9,14) 151.3931 calculate D2E/DX2 analytically ! ! D37 D(4,1,9,17) 89.2532 calculate D2E/DX2 analytically ! ! D38 D(4,1,9,20) 114.6839 calculate D2E/DX2 analytically ! ! D39 D(6,1,9,11) -146.9449 calculate D2E/DX2 analytically ! ! D40 D(6,1,9,14) 4.4576 calculate D2E/DX2 analytically ! ! D41 D(6,1,9,17) -57.6823 calculate D2E/DX2 analytically ! ! D42 D(6,1,9,20) -32.2516 calculate D2E/DX2 analytically ! ! D43 D(9,2,10,1) -114.6547 calculate D2E/DX2 analytically ! ! D44 D(1,2,17,15) -30.9995 calculate D2E/DX2 analytically ! ! D45 D(1,2,17,18) 159.3365 calculate D2E/DX2 analytically ! ! D46 D(10,2,17,15) 69.9375 calculate D2E/DX2 analytically ! ! D47 D(10,2,17,18) -99.7266 calculate D2E/DX2 analytically ! ! D48 D(14,2,17,15) 168.8849 calculate D2E/DX2 analytically ! ! D49 D(14,2,17,18) -0.7792 calculate D2E/DX2 analytically ! ! D50 D(20,2,17,15) 92.0428 calculate D2E/DX2 analytically ! ! D51 D(20,2,17,18) -77.6212 calculate D2E/DX2 analytically ! ! D52 D(1,2,20,22) -142.7189 calculate D2E/DX2 analytically ! ! D53 D(1,2,20,23) 85.2088 calculate D2E/DX2 analytically ! ! D54 D(10,2,20,22) -105.6546 calculate D2E/DX2 analytically ! ! D55 D(10,2,20,23) 122.2731 calculate D2E/DX2 analytically ! ! D56 D(14,2,20,22) -23.703 calculate D2E/DX2 analytically ! ! D57 D(14,2,20,23) -155.7753 calculate D2E/DX2 analytically ! ! D58 D(17,2,20,22) 98.8338 calculate D2E/DX2 analytically ! ! D59 D(17,2,20,23) -33.2385 calculate D2E/DX2 analytically ! ! D60 D(13,3,4,1) 169.4093 calculate D2E/DX2 analytically ! ! D61 D(13,3,4,7) 45.3574 calculate D2E/DX2 analytically ! ! D62 D(13,3,4,8) -69.9628 calculate D2E/DX2 analytically ! ! D63 D(15,3,4,1) -29.6724 calculate D2E/DX2 analytically ! ! D64 D(15,3,4,7) -153.7243 calculate D2E/DX2 analytically ! ! D65 D(15,3,4,8) 90.9555 calculate D2E/DX2 analytically ! ! D66 D(19,3,4,1) 65.5477 calculate D2E/DX2 analytically ! ! D67 D(19,3,4,7) -58.5042 calculate D2E/DX2 analytically ! ! D68 D(19,3,4,8) -173.8244 calculate D2E/DX2 analytically ! ! D69 D(4,3,15,16) -159.3294 calculate D2E/DX2 analytically ! ! D70 D(4,3,15,17) 31.0025 calculate D2E/DX2 analytically ! ! D71 D(12,3,15,16) 99.746 calculate D2E/DX2 analytically ! ! D72 D(12,3,15,17) -69.922 calculate D2E/DX2 analytically ! ! D73 D(13,3,15,16) 0.7854 calculate D2E/DX2 analytically ! ! D74 D(13,3,15,17) -168.8826 calculate D2E/DX2 analytically ! ! D75 D(19,3,15,16) 77.6212 calculate D2E/DX2 analytically ! ! D76 D(19,3,15,17) -92.0468 calculate D2E/DX2 analytically ! ! D77 D(4,3,19,21) 142.6989 calculate D2E/DX2 analytically ! ! D78 D(4,3,19,23) -85.234 calculate D2E/DX2 analytically ! ! D79 D(12,3,19,21) 105.6584 calculate D2E/DX2 analytically ! ! D80 D(12,3,19,23) -122.2745 calculate D2E/DX2 analytically ! ! D81 D(13,3,19,21) 23.6905 calculate D2E/DX2 analytically ! ! D82 D(13,3,19,23) 155.7577 calculate D2E/DX2 analytically ! ! D83 D(15,3,19,21) -98.8491 calculate D2E/DX2 analytically ! ! D84 D(15,3,19,23) 33.2181 calculate D2E/DX2 analytically ! ! D85 D(1,4,11,9) -0.0094 calculate D2E/DX2 analytically ! ! D86 D(1,4,11,13) -151.3972 calculate D2E/DX2 analytically ! ! D87 D(1,4,11,15) -89.2575 calculate D2E/DX2 analytically ! ! D88 D(1,4,11,19) -114.7121 calculate D2E/DX2 analytically ! ! D89 D(8,4,11,9) 146.9144 calculate D2E/DX2 analytically ! ! D90 D(8,4,11,13) -4.4734 calculate D2E/DX2 analytically ! ! D91 D(8,4,11,15) 57.6663 calculate D2E/DX2 analytically ! ! D92 D(8,4,11,19) 32.2117 calculate D2E/DX2 analytically ! ! D93 D(11,4,12,3) -57.326 calculate D2E/DX2 analytically ! ! D94 D(1,9,11,3) 29.0339 calculate D2E/DX2 analytically ! ! D95 D(1,9,11,4) 0.0052 calculate D2E/DX2 analytically ! ! D96 D(1,9,11,7) -22.3951 calculate D2E/DX2 analytically ! ! D97 D(1,9,11,12) -69.264 calculate D2E/DX2 analytically ! ! D98 D(1,9,11,13) 29.3119 calculate D2E/DX2 analytically ! ! D99 D(1,9,11,15) 54.5749 calculate D2E/DX2 analytically ! ! D100 D(1,9,11,19) 134.7489 calculate D2E/DX2 analytically ! ! D101 D(2,9,11,3) 0.012 calculate D2E/DX2 analytically ! ! D102 D(2,9,11,4) -29.0167 calculate D2E/DX2 analytically ! ! D103 D(2,9,11,7) -51.417 calculate D2E/DX2 analytically ! ! D104 D(2,9,11,12) -98.2859 calculate D2E/DX2 analytically ! ! D105 D(2,9,11,13) 0.29 calculate D2E/DX2 analytically ! ! D106 D(2,9,11,15) 25.553 calculate D2E/DX2 analytically ! ! D107 D(2,9,11,19) 105.727 calculate D2E/DX2 analytically ! ! D108 D(5,9,11,3) 51.4357 calculate D2E/DX2 analytically ! ! D109 D(5,9,11,4) 22.407 calculate D2E/DX2 analytically ! ! D110 D(5,9,11,7) 0.0067 calculate D2E/DX2 analytically ! ! D111 D(5,9,11,12) -46.8622 calculate D2E/DX2 analytically ! ! D112 D(5,9,11,13) 51.7136 calculate D2E/DX2 analytically ! ! D113 D(5,9,11,15) 76.9767 calculate D2E/DX2 analytically ! ! D114 D(5,9,11,19) 157.1507 calculate D2E/DX2 analytically ! ! D115 D(10,9,11,3) 98.3034 calculate D2E/DX2 analytically ! ! D116 D(10,9,11,4) 69.2747 calculate D2E/DX2 analytically ! ! D117 D(10,9,11,7) 46.8744 calculate D2E/DX2 analytically ! ! D118 D(10,9,11,12) 0.0055 calculate D2E/DX2 analytically ! ! D119 D(10,9,11,13) 98.5813 calculate D2E/DX2 analytically ! ! D120 D(10,9,11,15) 123.8444 calculate D2E/DX2 analytically ! ! D121 D(10,9,11,19) -155.9816 calculate D2E/DX2 analytically ! ! D122 D(14,9,11,3) -0.2549 calculate D2E/DX2 analytically ! ! D123 D(14,9,11,4) -29.2836 calculate D2E/DX2 analytically ! ! D124 D(14,9,11,7) -51.6839 calculate D2E/DX2 analytically ! ! D125 D(14,9,11,12) -98.5528 calculate D2E/DX2 analytically ! ! D126 D(14,9,11,13) 0.0231 calculate D2E/DX2 analytically ! ! D127 D(14,9,11,15) 25.2861 calculate D2E/DX2 analytically ! ! D128 D(14,9,11,19) 105.4601 calculate D2E/DX2 analytically ! ! D129 D(17,9,11,3) -25.5363 calculate D2E/DX2 analytically ! ! D130 D(17,9,11,4) -54.5651 calculate D2E/DX2 analytically ! ! D131 D(17,9,11,7) -76.9653 calculate D2E/DX2 analytically ! ! D132 D(17,9,11,12) -123.8343 calculate D2E/DX2 analytically ! ! D133 D(17,9,11,13) -25.2584 calculate D2E/DX2 analytically ! ! D134 D(17,9,11,15) 0.0047 calculate D2E/DX2 analytically ! ! D135 D(17,9,11,19) 80.1787 calculate D2E/DX2 analytically ! ! D136 D(20,9,11,3) -105.7163 calculate D2E/DX2 analytically ! ! D137 D(20,9,11,4) -134.745 calculate D2E/DX2 analytically ! ! D138 D(20,9,11,7) -157.1453 calculate D2E/DX2 analytically ! ! D139 D(20,9,11,12) 155.9858 calculate D2E/DX2 analytically ! ! D140 D(20,9,11,13) -105.4384 calculate D2E/DX2 analytically ! ! D141 D(20,9,11,15) -80.1753 calculate D2E/DX2 analytically ! ! D142 D(20,9,11,19) -0.0013 calculate D2E/DX2 analytically ! ! D143 D(1,9,17,15) -91.5211 calculate D2E/DX2 analytically ! ! D144 D(1,9,17,18) 144.8104 calculate D2E/DX2 analytically ! ! D145 D(5,9,17,15) -99.6523 calculate D2E/DX2 analytically ! ! D146 D(5,9,17,18) 136.6792 calculate D2E/DX2 analytically ! ! D147 D(10,9,17,15) -132.6955 calculate D2E/DX2 analytically ! ! D148 D(10,9,17,18) 103.636 calculate D2E/DX2 analytically ! ! D149 D(11,9,17,15) -0.009 calculate D2E/DX2 analytically ! ! D150 D(11,9,17,18) -123.6775 calculate D2E/DX2 analytically ! ! D151 D(14,9,17,15) -154.9931 calculate D2E/DX2 analytically ! ! D152 D(14,9,17,18) 81.3385 calculate D2E/DX2 analytically ! ! D153 D(20,9,17,15) 107.4427 calculate D2E/DX2 analytically ! ! D154 D(20,9,17,18) -16.2258 calculate D2E/DX2 analytically ! ! D155 D(1,9,20,22) 73.139 calculate D2E/DX2 analytically ! ! D156 D(1,9,20,23) -107.8359 calculate D2E/DX2 analytically ! ! D157 D(5,9,20,22) 43.1045 calculate D2E/DX2 analytically ! ! D158 D(5,9,20,23) -137.8704 calculate D2E/DX2 analytically ! ! D159 D(10,9,20,22) -20.9893 calculate D2E/DX2 analytically ! ! D160 D(10,9,20,23) 158.0358 calculate D2E/DX2 analytically ! ! D161 D(11,9,20,22) -178.856 calculate D2E/DX2 analytically ! ! D162 D(11,9,20,23) 0.1691 calculate D2E/DX2 analytically ! ! D163 D(14,9,20,22) 46.3875 calculate D2E/DX2 analytically ! ! D164 D(14,9,20,23) -134.5874 calculate D2E/DX2 analytically ! ! D165 D(17,9,20,22) 93.9152 calculate D2E/DX2 analytically ! ! D166 D(17,9,20,23) -87.0597 calculate D2E/DX2 analytically ! ! D167 D(4,11,15,16) -144.8073 calculate D2E/DX2 analytically ! ! D168 D(4,11,15,17) 91.5227 calculate D2E/DX2 analytically ! ! D169 D(7,11,15,16) -136.6737 calculate D2E/DX2 analytically ! ! D170 D(7,11,15,17) 99.6564 calculate D2E/DX2 analytically ! ! D171 D(9,11,15,16) 123.661 calculate D2E/DX2 analytically ! ! D172 D(9,11,15,17) -0.009 calculate D2E/DX2 analytically ! ! D173 D(12,11,15,16) -103.6527 calculate D2E/DX2 analytically ! ! D174 D(12,11,15,17) 132.6773 calculate D2E/DX2 analytically ! ! D175 D(13,11,15,16) -81.3347 calculate D2E/DX2 analytically ! ! D176 D(13,11,15,17) 154.9953 calculate D2E/DX2 analytically ! ! D177 D(19,11,15,16) 16.2077 calculate D2E/DX2 analytically ! ! D178 D(19,11,15,17) -107.4623 calculate D2E/DX2 analytically ! ! D179 D(4,11,19,21) -73.1221 calculate D2E/DX2 analytically ! ! D180 D(4,11,19,23) 107.8518 calculate D2E/DX2 analytically ! ! D181 D(7,11,19,21) -43.0878 calculate D2E/DX2 analytically ! ! D182 D(7,11,19,23) 137.8861 calculate D2E/DX2 analytically ! ! D183 D(9,11,19,21) 178.8592 calculate D2E/DX2 analytically ! ! D184 D(9,11,19,23) -0.1669 calculate D2E/DX2 analytically ! ! D185 D(12,11,19,21) 20.986 calculate D2E/DX2 analytically ! ! D186 D(12,11,19,23) -158.0401 calculate D2E/DX2 analytically ! ! D187 D(13,11,19,21) -46.3867 calculate D2E/DX2 analytically ! ! D188 D(13,11,19,23) 134.5872 calculate D2E/DX2 analytically ! ! D189 D(15,11,19,21) -93.9176 calculate D2E/DX2 analytically ! ! D190 D(15,11,19,23) 87.0563 calculate D2E/DX2 analytically ! ! D191 D(3,15,17,2) 0.0001 calculate D2E/DX2 analytically ! ! D192 D(3,15,17,9) 48.1907 calculate D2E/DX2 analytically ! ! D193 D(3,15,17,18) 169.8205 calculate D2E/DX2 analytically ! ! D194 D(11,15,17,2) -48.1859 calculate D2E/DX2 analytically ! ! D195 D(11,15,17,9) 0.0046 calculate D2E/DX2 analytically ! ! D196 D(11,15,17,18) 121.6345 calculate D2E/DX2 analytically ! ! D197 D(16,15,17,2) -169.8243 calculate D2E/DX2 analytically ! ! D198 D(16,15,17,9) -121.6337 calculate D2E/DX2 analytically ! ! D199 D(16,15,17,18) -0.0039 calculate D2E/DX2 analytically ! ! D200 D(3,19,23,20) 54.0593 calculate D2E/DX2 analytically ! ! D201 D(11,19,23,20) 0.272 calculate D2E/DX2 analytically ! ! D202 D(21,19,23,20) -178.9572 calculate D2E/DX2 analytically ! ! D203 D(2,20,23,19) -54.0492 calculate D2E/DX2 analytically ! ! D204 D(9,20,23,19) -0.2728 calculate D2E/DX2 analytically ! ! D205 D(22,20,23,19) 178.9557 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404153 -0.761205 -0.504829 2 6 0 -1.316114 -1.362935 0.315312 3 6 0 -1.316048 1.362752 0.315563 4 6 0 -2.404160 0.761246 -0.504629 5 1 0 -2.352409 -1.143916 -1.558794 6 1 0 -3.381741 -1.128237 -0.082202 7 1 0 -2.352535 1.144241 -1.558492 8 1 0 -3.381702 1.128165 -0.081801 9 6 0 0.282722 -0.697284 -1.041393 10 1 0 -0.177324 -1.360634 -1.777035 11 6 0 0.282587 0.697175 -1.041416 12 1 0 -0.177650 1.360433 -1.777021 13 1 0 -1.166417 2.448986 0.200579 14 1 0 -1.166553 -2.449161 0.200174 15 6 0 -0.821580 0.704979 1.423308 16 1 0 -0.283295 1.249092 2.214514 17 6 0 -0.821616 -0.705398 1.423178 18 1 0 -0.283306 -1.249686 2.214245 19 6 0 1.463497 1.139087 -0.246125 20 6 0 1.463747 -1.138923 -0.246107 21 8 0 1.941642 2.220450 0.055154 22 8 0 1.942195 -2.220154 0.055198 23 8 0 2.149868 0.000172 0.220731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489476 0.000000 3 C 2.523531 2.725687 0.000000 4 C 1.522451 2.523548 1.489467 0.000000 5 H 1.122491 2.152707 3.297065 2.177977 0.000000 6 H 1.126501 2.116581 3.260419 2.168930 1.800026 7 H 2.177980 3.297157 2.152703 1.122487 2.288157 8 H 2.168934 3.260358 2.116567 1.126500 2.898845 9 C 2.740672 2.200004 2.939582 3.103992 2.722334 10 H 2.633740 2.382176 3.618354 3.328692 2.196723 11 C 3.103767 2.939492 2.200004 2.740594 3.255841 12 H 3.328233 3.618106 2.382197 2.633506 3.323998 13 H 3.512110 3.816584 1.102504 2.208573 4.172639 14 H 2.208592 1.102503 3.816588 3.512141 2.490761 15 C 2.893431 2.397601 1.379950 2.494928 3.828156 16 H 3.991761 3.390629 2.164604 3.482786 4.923979 17 C 2.494944 1.379946 2.397606 2.893428 3.380499 18 H 3.482811 2.164594 3.390631 3.991760 4.304439 19 C 4.317031 3.781741 2.844537 3.894658 4.636415 20 C 3.894901 2.844820 3.781681 4.317196 4.035619 21 O 5.299979 4.849877 3.378758 4.618293 5.688819 22 O 4.618755 3.379210 4.849861 5.300279 4.712418 23 O 4.673889 3.725592 3.725344 4.673815 4.974549 6 7 8 9 10 6 H 0.000000 7 H 2.898768 0.000000 8 H 2.256402 1.800017 0.000000 9 C 3.812356 3.256253 4.204889 0.000000 10 H 3.632459 3.324711 4.397270 1.092174 0.000000 11 C 4.204702 2.722333 3.812299 1.394459 2.233211 12 H 4.396827 2.196501 3.632309 2.233224 2.721067 13 H 4.217126 2.490696 2.594571 3.679880 4.404823 14 H 2.594539 4.172769 4.217068 2.590553 2.464310 15 C 3.490224 3.380518 2.999777 3.043120 3.863162 16 H 4.530669 4.304453 3.858472 3.835321 4.770153 17 C 2.999867 3.828215 3.490122 2.700693 3.329535 18 H 3.858591 4.924037 4.530570 3.350331 3.994228 19 C 5.352006 4.035397 4.847997 2.323562 3.359254 20 C 4.848271 4.636723 5.352108 1.490753 2.255218 21 O 6.290547 4.711903 5.435976 3.530949 4.546548 22 O 5.436493 5.689275 6.290778 2.505094 2.930565 23 O 5.653651 4.974550 5.653509 2.359160 3.355396 11 12 13 14 15 11 C 0.000000 12 H 1.092173 0.000000 13 H 2.590560 2.464449 0.000000 14 H 3.679808 4.404570 4.898147 0.000000 15 C 2.700761 3.329621 2.157670 3.400539 0.000000 16 H 3.350510 3.994485 2.505111 4.302881 1.100825 17 C 3.043140 3.863110 3.400554 2.157645 1.410377 18 H 3.835340 4.770125 4.302896 2.505064 2.176244 19 C 1.490746 2.255216 2.971839 4.471228 2.863047 20 C 2.323556 3.359265 4.471060 2.972267 3.377817 21 O 2.505054 2.930511 3.119841 5.611344 3.435680 22 O 3.530959 4.546578 5.611191 3.120542 4.250480 23 O 2.359145 3.355393 4.122479 4.122900 3.282141 16 17 18 19 20 16 H 0.000000 17 C 2.176243 0.000000 18 H 2.498778 1.100825 0.000000 19 C 3.019624 3.377934 3.848504 0.000000 20 C 3.848302 2.863100 3.019569 2.278010 0.000000 21 O 3.249110 4.250608 4.653377 1.220138 3.406542 22 O 4.653076 3.435769 3.249023 3.406530 1.220147 23 O 3.384561 3.282290 3.384757 1.409321 1.409339 21 22 23 21 O 0.000000 22 O 4.440604 0.000000 23 O 2.236159 2.236152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404153 -0.761205 -0.504829 2 6 0 -1.316114 -1.362935 0.315312 3 6 0 -1.316048 1.362752 0.315563 4 6 0 -2.404160 0.761246 -0.504629 5 1 0 -2.352409 -1.143916 -1.558794 6 1 0 -3.381741 -1.128237 -0.082202 7 1 0 -2.352535 1.144241 -1.558492 8 1 0 -3.381702 1.128165 -0.081801 9 6 0 0.282722 -0.697284 -1.041393 10 1 0 -0.177324 -1.360634 -1.777035 11 6 0 0.282587 0.697175 -1.041416 12 1 0 -0.177650 1.360433 -1.777021 13 1 0 -1.166417 2.448986 0.200579 14 1 0 -1.166553 -2.449161 0.200174 15 6 0 -0.821580 0.704979 1.423308 16 1 0 -0.283295 1.249092 2.214514 17 6 0 -0.821616 -0.705398 1.423178 18 1 0 -0.283306 -1.249686 2.214245 19 6 0 1.463497 1.139087 -0.246125 20 6 0 1.463747 -1.138923 -0.246107 21 8 0 1.941642 2.220450 0.055154 22 8 0 1.942195 -2.220154 0.055198 23 8 0 2.149868 0.000172 0.220731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582253 0.8608697 0.6516106 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 817.9956128304 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=46074925. SCF Done: E(RHF) = -605.588345542 A.U. after 16 cycles Convg = 0.5287D-08 -V/T = 2.0031 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= 1.23D-01 8.67D-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= 2.06D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.90D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.98D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.28D-08 1.25D-05. 26 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 8.75D-11 1.18D-06. Inverted reduced A of dimension 356 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 -- -20.51836 -20.46070 -20.46022 -11.34924 -11.34825 Alpha occ. eigenvalues -- -11.23662 -11.23582 -11.23487 -11.23457 -11.21409 Alpha occ. eigenvalues -- -11.21364 -11.20472 -11.20429 -1.48746 -1.40951 Alpha occ. eigenvalues -- -1.35643 -1.19162 -1.11364 -1.05637 -1.05308 Alpha occ. eigenvalues -- -0.93264 -0.87748 -0.85222 -0.82144 -0.79366 Alpha occ. eigenvalues -- -0.73317 -0.68804 -0.68677 -0.67860 -0.64935 Alpha occ. eigenvalues -- -0.64521 -0.62869 -0.61883 -0.61148 -0.60349 Alpha occ. eigenvalues -- -0.58397 -0.56882 -0.54487 -0.52355 -0.51652 Alpha occ. eigenvalues -- -0.50709 -0.48777 -0.46628 -0.44322 -0.42830 Alpha occ. eigenvalues -- -0.35599 -0.32859 Alpha virt. eigenvalues -- 0.07033 0.08171 0.17854 0.20235 0.23034 Alpha virt. eigenvalues -- 0.25012 0.26419 0.26642 0.30611 0.30982 Alpha virt. eigenvalues -- 0.32060 0.32317 0.34702 0.35581 0.36745 Alpha virt. eigenvalues -- 0.38036 0.40429 0.41067 0.41103 0.45946 Alpha virt. eigenvalues -- 0.47997 0.48030 0.53950 0.55808 0.65266 Alpha virt. eigenvalues -- 0.66578 0.68433 0.70393 0.85547 0.86726 Alpha virt. eigenvalues -- 0.87398 0.91554 0.93227 0.93624 0.95874 Alpha virt. eigenvalues -- 0.98027 0.99165 1.00229 1.02996 1.03720 Alpha virt. eigenvalues -- 1.05447 1.06267 1.09124 1.10263 1.12720 Alpha virt. eigenvalues -- 1.15178 1.16263 1.16823 1.19794 1.22093 Alpha virt. eigenvalues -- 1.25554 1.25772 1.25859 1.27165 1.28046 Alpha virt. eigenvalues -- 1.29657 1.32065 1.33580 1.34751 1.34957 Alpha virt. eigenvalues -- 1.36790 1.37031 1.45120 1.47925 1.49953 Alpha virt. eigenvalues -- 1.61958 1.64936 1.69644 1.72662 1.74864 Alpha virt. eigenvalues -- 1.83466 1.86586 1.91876 1.92250 1.94281 Alpha virt. eigenvalues -- 1.94371 2.00852 2.04311 2.05270 2.07893 Alpha virt. eigenvalues -- 2.13623 2.14521 2.45044 2.46519 2.53623 Alpha virt. eigenvalues -- 2.63530 3.20734 3.57617 3.68110 3.93418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.487836 0.252724 -0.068139 0.208581 0.389419 0.398287 2 C 0.252724 5.492791 -0.037956 -0.068138 -0.048673 -0.051866 3 C -0.068139 -0.037956 5.492838 0.252718 0.003633 0.003792 4 C 0.208581 -0.068138 0.252718 5.487837 -0.042297 -0.044385 5 H 0.389419 -0.048673 0.003633 -0.042297 0.507241 -0.023344 6 H 0.398287 -0.051866 0.003792 -0.044385 -0.023344 0.477497 7 H -0.042295 0.003633 -0.048673 0.389423 -0.006142 0.002224 8 H -0.044387 0.003792 -0.051871 0.398290 0.002224 -0.006999 9 C -0.039888 0.052755 -0.024299 -0.004740 -0.004848 0.001774 10 H -0.001474 -0.012809 0.001015 -0.000359 0.003512 0.000009 11 C -0.004748 -0.024305 0.052754 -0.039899 0.001289 -0.000004 12 H -0.000360 0.001015 -0.012809 -0.001475 -0.000227 0.000012 13 H 0.002366 -0.000006 0.393316 -0.034155 -0.000052 -0.000019 14 H -0.034155 0.393325 -0.000006 0.002366 -0.001267 -0.001288 15 C 0.011759 -0.107685 0.432875 -0.105126 -0.000429 -0.000010 16 H 0.000029 0.002176 -0.032090 0.001621 0.000001 -0.000003 17 C -0.105116 0.432867 -0.107686 0.011761 0.004113 -0.000815 18 H 0.001621 -0.032093 0.002176 0.000029 -0.000021 -0.000031 19 C 0.000021 0.001547 -0.013620 0.000225 -0.000003 0.000002 20 C 0.000225 -0.013608 0.001547 0.000021 0.000085 -0.000019 21 O 0.000000 0.000002 -0.001132 0.000006 0.000000 0.000000 22 O 0.000006 -0.001130 0.000002 0.000000 0.000000 0.000000 23 O -0.000009 -0.000189 -0.000190 -0.000009 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042295 -0.044387 -0.039888 -0.001474 -0.004748 -0.000360 2 C 0.003633 0.003792 0.052755 -0.012809 -0.024305 0.001015 3 C -0.048673 -0.051871 -0.024299 0.001015 0.052754 -0.012809 4 C 0.389423 0.398290 -0.004740 -0.000359 -0.039899 -0.001475 5 H -0.006142 0.002224 -0.004848 0.003512 0.001289 -0.000227 6 H 0.002224 -0.006999 0.001774 0.000009 -0.000004 0.000012 7 H 0.507238 -0.023345 0.001288 -0.000227 -0.004849 0.003513 8 H -0.023345 0.477505 -0.000005 0.000012 0.001775 0.000009 9 C 0.001288 -0.000005 6.008166 0.383914 0.207916 -0.021370 10 H -0.000227 0.000012 0.383914 0.372364 -0.021373 -0.000235 11 C -0.004849 0.001775 0.207916 -0.021373 6.008227 0.383914 12 H 0.003513 0.000009 -0.021370 -0.000235 0.383914 0.372359 13 H -0.001267 -0.001288 0.000562 -0.000009 -0.011991 -0.000245 14 H -0.000052 -0.000019 -0.011986 -0.000245 0.000562 -0.000009 15 C 0.004114 -0.000816 -0.035638 0.000090 -0.024451 0.000054 16 H -0.000021 -0.000031 -0.000091 0.000000 0.000839 -0.000006 17 C -0.000429 -0.000009 -0.024457 0.000053 -0.035638 0.000090 18 H 0.000001 -0.000003 0.000839 -0.000006 -0.000091 0.000000 19 C 0.000085 -0.000019 -0.064382 0.001917 0.103973 -0.020369 20 C -0.000003 0.000002 0.103969 -0.020368 -0.064383 0.001918 21 O 0.000000 0.000000 0.002838 -0.000002 -0.072681 -0.000734 22 O 0.000000 0.000000 -0.072672 -0.000734 0.002838 -0.000002 23 O 0.000000 0.000000 -0.094213 0.001015 -0.094213 0.001015 13 14 15 16 17 18 1 C 0.002366 -0.034155 0.011759 0.000029 -0.105116 0.001621 2 C -0.000006 0.393325 -0.107685 0.002176 0.432867 -0.032093 3 C 0.393316 -0.000006 0.432875 -0.032090 -0.107686 0.002176 4 C -0.034155 0.002366 -0.105126 0.001621 0.011761 0.000029 5 H -0.000052 -0.001267 -0.000429 0.000001 0.004113 -0.000021 6 H -0.000019 -0.001288 -0.000010 -0.000003 -0.000815 -0.000031 7 H -0.001267 -0.000052 0.004114 -0.000021 -0.000429 0.000001 8 H -0.001288 -0.000019 -0.000816 -0.000031 -0.000009 -0.000003 9 C 0.000562 -0.011986 -0.035638 -0.000091 -0.024457 0.000839 10 H -0.000009 -0.000245 0.000090 0.000000 0.000053 -0.000006 11 C -0.011991 0.000562 -0.024451 0.000839 -0.035638 -0.000091 12 H -0.000245 -0.000009 0.000054 -0.000006 0.000090 0.000000 13 H 0.409767 0.000002 -0.031616 -0.001508 0.002793 -0.000026 14 H 0.000002 0.409779 0.002793 -0.000026 -0.031621 -0.001508 15 C -0.031616 0.002793 5.302748 0.395897 0.428308 -0.029502 16 H -0.001508 -0.000026 0.395897 0.392603 -0.029503 -0.001194 17 C 0.002793 -0.031621 0.428308 -0.029503 5.302748 0.395898 18 H -0.000026 -0.001508 -0.029502 -0.001194 0.395898 0.392606 19 C 0.001443 -0.000042 -0.020909 0.000581 0.003078 0.000036 20 C -0.000042 0.001442 0.003077 0.000036 -0.020906 0.000582 21 O 0.001254 0.000000 -0.001479 0.000252 0.000107 0.000001 22 O 0.000000 0.001250 0.000107 0.000001 -0.001478 0.000252 23 O 0.000018 0.000018 0.001138 -0.000118 0.001136 -0.000118 19 20 21 22 23 1 C 0.000021 0.000225 0.000000 0.000006 -0.000009 2 C 0.001547 -0.013608 0.000002 -0.001130 -0.000189 3 C -0.013620 0.001547 -0.001132 0.000002 -0.000190 4 C 0.000225 0.000021 0.000006 0.000000 -0.000009 5 H -0.000003 0.000085 0.000000 0.000000 0.000000 6 H 0.000002 -0.000019 0.000000 0.000000 0.000000 7 H 0.000085 -0.000003 0.000000 0.000000 0.000000 8 H -0.000019 0.000002 0.000000 0.000000 0.000000 9 C -0.064382 0.103969 0.002838 -0.072672 -0.094213 10 H 0.001917 -0.020368 -0.000002 -0.000734 0.001015 11 C 0.103973 -0.064383 -0.072681 0.002838 -0.094213 12 H -0.020369 0.001918 -0.000734 -0.000002 0.001015 13 H 0.001443 -0.000042 0.001254 0.000000 0.000018 14 H -0.000042 0.001442 0.000000 0.001250 0.000018 15 C -0.020909 0.003077 -0.001479 0.000107 0.001138 16 H 0.000581 0.000036 0.000252 0.000001 -0.000118 17 C 0.003078 -0.020906 0.000107 -0.001478 0.001136 18 H 0.000036 0.000582 0.000001 0.000252 -0.000118 19 C 4.456264 -0.092993 0.564347 -0.000926 0.202166 20 C -0.092993 4.456293 -0.000926 0.564344 0.202176 21 O 0.564347 -0.000926 8.152994 -0.000002 -0.052513 22 O -0.000926 0.564344 -0.000002 8.152971 -0.052515 23 O 0.202166 0.202176 -0.052513 -0.052515 8.565744 Mulliken atomic charges: 1 1 C -0.412303 2 C -0.238168 3 C -0.238194 4 C -0.412295 5 H 0.215785 6 H 0.245187 7 H 0.215785 8 H 0.245183 9 C -0.365431 10 H 0.293940 11 C -0.365459 12 H 0.293940 13 H 0.270702 14 H 0.270688 15 C -0.225299 16 H 0.270554 17 C -0.225295 18 H 0.270552 19 C 0.877576 20 C 0.877532 21 O -0.592332 22 O -0.592311 23 O -0.680337 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048669 2 C 0.032520 3 C 0.032508 4 C 0.048674 9 C -0.071491 11 C -0.071519 15 C 0.045255 17 C 0.045257 19 C 0.877576 20 C 0.877532 21 O -0.592332 22 O -0.592311 23 O -0.680337 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.320033 2 C -0.302552 3 C -0.302475 4 C -1.320051 5 H 0.436388 6 H 0.650518 7 H 0.436419 8 H 0.650486 9 C -0.480742 10 H 0.603217 11 C -0.480694 12 H 0.603189 13 H 0.577085 14 H 0.577122 15 C -0.549185 16 H 0.576211 17 C -0.549162 18 H 0.576195 19 C -0.210127 20 C -0.210244 21 O 0.235932 22 O 0.236030 23 O -0.433525 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233127 2 C 0.274569 3 C 0.274610 4 C -0.233147 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.122475 10 H 0.000000 11 C 0.122494 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.027026 16 H 0.000000 17 C 0.027033 18 H 0.000000 19 C -0.210127 20 C -0.210244 21 O 0.235932 22 O 0.236030 23 O -0.433525 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1904.1796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4443 Y= -0.0010 Z= -2.2374 Tot= 7.7733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6443 YY= -84.8451 ZZ= -71.6774 XY= 0.0001 XZ= -0.2880 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2554 YY= -3.4562 ZZ= 9.7116 XY= 0.0001 XZ= -0.2880 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7912 YYY= -0.0102 ZZZ= 1.9541 XYY= -33.6909 XXY= 0.0057 XXZ= -12.6091 XZZ= 10.4229 YZZ= 0.0003 YYZ= -4.1820 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1315.4049 YYYY= -853.1478 ZZZZ= -360.8657 XXXY= 0.0192 XXXZ= -6.8353 YYYX= -0.0066 YYYZ= 0.0016 ZZZX= 26.0298 ZZZY= 0.0013 XXYY= -409.7129 XXZZ= -286.0512 YYZZ= -177.5452 XXYZ= 0.0023 YYXZ= 0.1037 ZZXY= -0.0036 N-N= 8.179956128304D+02 E-N=-3.052565525715D+03 KE= 6.037167289528D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.309 -0.003 120.226 0.673 0.000 89.096 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031436173 -0.027288201 -0.021422188 2 6 0.024673023 -0.017981534 0.005784116 3 6 0.024671851 0.017974813 0.005784182 4 6 -0.031443969 0.027290275 -0.021408438 5 1 -0.003589437 0.005826836 0.024633468 6 1 0.022087639 0.006603021 -0.010141790 7 1 -0.003587243 -0.005834556 0.024631181 8 1 0.022084259 -0.006601417 -0.010144718 9 6 -0.001991127 0.001465427 -0.006576439 10 1 0.012698502 0.013049332 0.011006089 11 6 -0.001982784 -0.001459629 -0.006563928 12 1 0.012705040 -0.013049156 0.011003814 13 1 -0.002958738 -0.019183766 0.006154509 14 1 -0.002961298 0.019181739 0.006153617 15 6 -0.000472377 -0.004518768 0.016750206 16 1 -0.008100106 -0.009413382 -0.016860233 17 6 -0.000467363 0.004521149 0.016749673 18 1 -0.008105232 0.009417186 -0.016854586 19 6 0.045884283 0.039810265 0.021911502 20 6 0.045905942 -0.039803108 0.021928559 21 8 -0.033999737 -0.030805911 -0.021108178 22 8 -0.034021798 0.030808659 -0.021116234 23 8 -0.045593157 -0.000009272 -0.020294184 ------------------------------------------------------------------- Cartesian Forces: Max 0.045905942 RMS 0.020194436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045856274 RMS 0.005750315 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 --- -0.02181 0.00034 0.00141 0.00310 0.00335 Eigenvalues --- 0.00359 0.00612 0.00633 0.00779 0.00964 Eigenvalues --- 0.01026 0.01044 0.01237 0.01302 0.01403 Eigenvalues --- 0.01483 0.01765 0.01944 0.02102 0.02140 Eigenvalues --- 0.02217 0.02486 0.02516 0.02722 0.02738 Eigenvalues --- 0.03533 0.03607 0.04066 0.04125 0.04293 Eigenvalues --- 0.05604 0.05615 0.07298 0.07419 0.07863 Eigenvalues --- 0.07865 0.09000 0.09941 0.10175 0.10428 Eigenvalues --- 0.11839 0.14490 0.15940 0.18094 0.19562 Eigenvalues --- 0.22030 0.23421 0.23981 0.24260 0.25190 Eigenvalues --- 0.25870 0.26073 0.27963 0.27992 0.28383 Eigenvalues --- 0.28894 0.31340 0.31629 0.33887 0.34045 Eigenvalues --- 0.44689 0.83951 0.85349 Eigenvectors required to have negative eigenvalues: R7 R13 R26 R30 R11 1 -0.31028 -0.30918 -0.22061 -0.21933 -0.18152 R17 R14 R8 R5 R20 1 -0.18042 -0.14102 -0.13901 -0.12657 -0.12613 RFO step: Lambda0=9.162228856D-05 Lambda=-3.51058784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.01685218 RMS(Int)= 0.00040610 Iteration 2 RMS(Cart)= 0.00040090 RMS(Int)= 0.00014883 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00014883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81470 0.00856 0.00000 0.03543 0.03545 2.85015 R2 2.87702 0.00640 0.00000 0.04035 0.04062 2.91763 R3 2.12120 -0.01946 0.00000 -0.06573 -0.06593 2.05527 R4 2.12878 -0.02512 0.00000 -0.06950 -0.06950 2.05928 R5 5.17912 0.00327 0.00000 0.02773 0.02741 5.20653 R6 4.97705 -0.00041 0.00000 0.00983 0.00996 4.98701 R7 4.15741 0.00195 0.00000 0.03049 0.03046 4.18786 R8 4.50166 -0.00267 0.00000 0.01827 0.01838 4.52004 R9 2.08343 -0.01471 0.00000 -0.04599 -0.04602 2.03741 R10 2.60772 -0.00105 0.00000 -0.01501 -0.01514 2.59258 R11 5.37593 -0.00628 0.00000 -0.02042 -0.02041 5.35552 R12 2.81468 0.00848 0.00000 0.03535 0.03536 2.85004 R13 4.15740 0.00191 0.00000 0.03055 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-0.00712 -0.00706 1.63207 D166 -1.51948 0.00179 0.00000 0.01384 0.01372 -1.50576 D167 -2.52736 0.00131 0.00000 0.00418 0.00419 -2.52317 D168 1.59737 0.00154 0.00000 0.00781 0.00787 1.60524 D169 -2.38541 0.00059 0.00000 0.00338 0.00329 -2.38212 D170 1.73933 0.00082 0.00000 0.00701 0.00696 1.74629 D171 2.15829 -0.00023 0.00000 -0.00363 -0.00367 2.15462 D172 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D173 -1.80908 0.00013 0.00000 -0.00544 -0.00542 -1.81450 D174 2.31566 0.00036 0.00000 -0.00182 -0.00175 2.31391 D175 -1.41956 -0.00045 0.00000 0.00432 0.00435 -1.41520 D176 2.70518 -0.00022 0.00000 0.00795 0.00803 2.71320 D177 0.28288 -0.00169 0.00000 -0.01551 -0.01549 0.26739 D178 -1.87557 -0.00146 0.00000 -0.01188 -0.01182 -1.88739 D179 -1.27622 0.00509 0.00000 0.02412 0.02382 -1.25240 D180 1.88237 0.00177 0.00000 0.00314 0.00303 1.88540 D181 -0.75202 0.00019 0.00000 0.00026 0.00031 -0.75171 D182 2.40657 -0.00314 0.00000 -0.02072 -0.02047 2.38609 D183 3.12168 0.00191 0.00000 0.00799 0.00795 3.12964 D184 -0.00291 -0.00141 0.00000 -0.01299 -0.01283 -0.01575 D185 0.36628 0.00198 0.00000 0.00091 0.00085 0.36712 D186 -2.75832 -0.00135 0.00000 -0.02007 -0.01994 -2.77826 D187 -0.80960 -0.00053 0.00000 -0.00612 -0.00627 -0.81587 D188 2.34899 -0.00385 0.00000 -0.02710 -0.02706 2.32193 D189 -1.63917 0.00152 0.00000 0.00709 0.00702 -1.63215 D190 1.51942 -0.00180 0.00000 -0.01389 -0.01377 1.50565 D191 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 D192 0.84109 -0.00125 0.00000 -0.00968 -0.00984 0.83125 D193 2.96393 -0.00200 0.00000 -0.02285 -0.02306 2.94087 D194 -0.84100 0.00126 0.00000 0.00971 0.00986 -0.83114 D195 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D196 2.12292 -0.00076 0.00000 -0.01317 -0.01322 2.10970 D197 -2.96399 0.00202 0.00000 0.02292 0.02313 -2.94086 D198 -2.12291 0.00076 0.00000 0.01321 0.01326 -2.10965 D199 -0.00007 0.00001 0.00000 0.00005 0.00005 -0.00002 D200 0.94351 0.00126 0.00000 0.02469 0.02549 0.96900 D201 0.00475 0.00234 0.00000 0.02118 0.02151 0.02626 D202 -3.12339 -0.00009 0.00000 0.00567 0.00480 -3.11859 D203 -0.94334 -0.00127 0.00000 -0.02468 -0.02548 -0.96882 D204 -0.00476 -0.00234 0.00000 -0.02116 -0.02150 -0.02626 D205 3.12337 0.00009 0.00000 -0.00566 -0.00480 3.11857 Item Value Threshold Converged? Maximum Force 0.045856 0.000450 NO RMS Force 0.005750 0.000300 NO Maximum Displacement 0.123417 0.001800 NO RMS Displacement 0.016843 0.001200 NO Predicted change in Energy=-1.951482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404282 -0.771890 -0.512417 2 6 0 -1.302128 -1.363856 0.329960 3 6 0 -1.302104 1.363632 0.330251 4 6 0 -2.404337 0.772055 -0.512197 5 1 0 -2.347349 -1.152499 -1.529655 6 1 0 -3.349320 -1.131070 -0.105738 7 1 0 -2.347506 1.152957 -1.529327 8 1 0 -3.349337 1.131116 -0.105332 9 6 0 0.297232 -0.687539 -1.046935 10 1 0 -0.152190 -1.335799 -1.767195 11 6 0 0.297089 0.687444 -1.046952 12 1 0 -0.152768 1.335279 -1.767241 13 1 0 -1.149160 2.425938 0.227670 14 1 0 -1.149310 -2.426159 0.227183 15 6 0 -0.828908 0.699926 1.433776 16 1 0 -0.296717 1.232210 2.202150 17 6 0 -0.828932 -0.700405 1.433643 18 1 0 -0.296743 -1.232848 2.201908 19 6 0 1.462877 1.144139 -0.250196 20 6 0 1.463153 -1.143921 -0.250144 21 8 0 1.876332 2.230471 0.019664 22 8 0 1.876892 -2.230133 0.019752 23 8 0 2.107169 0.000199 0.215486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508233 0.000000 3 C 2.546633 2.727488 0.000000 4 C 1.543945 2.546804 1.508178 0.000000 5 H 1.087603 2.143672 3.298894 2.177700 0.000000 6 H 1.089722 2.105948 3.256488 2.163351 1.741248 7 H 2.177697 3.299108 2.143660 1.087597 2.305456 8 H 2.163395 3.256598 2.105934 1.089720 2.871859 9 C 2.755178 2.216122 2.943097 3.116863 2.728190 10 H 2.639012 2.391904 3.606731 3.330201 2.215570 11 C 3.116536 2.942995 2.216154 2.755145 3.257522 12 H 3.329274 3.606191 2.391914 2.638545 3.325910 13 H 3.514138 3.794259 1.078151 2.204133 4.162819 14 H 2.204216 1.078148 3.794270 3.514306 2.478707 15 C 2.904430 2.387791 1.371928 2.504794 3.810390 16 H 3.978332 3.354923 2.128869 3.467202 4.880400 17 C 2.504793 1.371932 2.387805 2.904537 3.360226 18 H 3.467242 2.128885 3.354930 3.978437 4.258639 19 C 4.323754 3.777813 2.833764 3.893897 4.629189 20 C 3.894130 2.834020 3.777741 4.324016 4.019596 21 O 5.255563 4.808126 3.309129 4.553458 5.628887 22 O 4.553913 3.309506 4.808073 5.255951 4.626680 23 O 4.634561 3.673834 3.673590 4.634541 4.921074 6 7 8 9 10 6 H 0.000000 7 H 2.871761 0.000000 8 H 2.262186 1.741236 0.000000 9 C 3.792085 3.258031 4.182295 0.000000 10 H 3.608877 3.327146 4.366831 1.068174 0.000000 11 C 4.182006 2.728236 3.792086 1.374983 2.194109 12 H 4.365938 2.215113 3.608557 2.193885 2.671078 13 H 4.195732 2.478620 2.574536 3.662022 4.373111 14 H 2.574516 4.163060 4.195818 2.595893 2.482071 15 C 3.474929 3.360262 2.984517 3.057316 3.853355 16 H 4.497758 4.258631 3.827948 3.820310 4.729827 17 C 2.984547 3.810539 3.474961 2.724276 3.332728 18 H 3.828030 4.880554 4.497779 3.347410 3.973069 19 C 5.324911 4.019363 4.814412 2.312696 3.325631 20 C 4.814655 4.629587 5.325112 1.484093 2.224318 21 O 6.214750 4.626146 5.341519 3.485107 4.475047 22 O 5.342001 5.629430 6.215071 2.452089 2.847838 23 O 5.581776 4.921113 5.581699 2.311399 3.289471 11 12 13 14 15 11 C 0.000000 12 H 1.068118 0.000000 13 H 2.595893 2.482339 0.000000 14 H 3.661969 4.372555 4.852097 0.000000 15 C 2.724342 3.332769 2.129875 3.366145 0.000000 16 H 3.347543 3.973338 2.459719 4.243946 1.075617 17 C 3.057352 3.853163 3.366145 2.129886 1.400331 18 H 3.820373 4.729709 4.243930 2.459756 2.146821 19 C 1.484066 2.224470 2.948576 4.449544 2.878431 20 C 2.312684 3.325540 4.449312 2.949057 3.389528 21 O 2.452062 2.848095 3.038927 5.557138 3.414763 22 O 3.485096 4.474932 5.556907 3.039630 4.231556 23 O 2.311373 3.289523 4.060546 4.061035 3.254904 16 17 18 19 20 16 H 0.000000 17 C 2.146825 0.000000 18 H 2.465058 1.075617 0.000000 19 C 3.019591 3.389697 3.841763 0.000000 20 C 3.841469 2.878454 3.019553 2.288060 0.000000 21 O 3.237578 4.231764 4.634546 1.193267 3.410284 22 O 4.634140 3.414768 3.237448 3.410277 1.193264 23 O 3.353111 3.255064 3.353367 1.393044 1.393047 21 22 23 21 O 0.000000 22 O 4.460604 0.000000 23 O 2.250721 2.250715 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388167 -0.771937 -0.532266 2 6 0 -1.294750 -1.363895 0.321426 3 6 0 -1.294780 1.363593 0.321759 4 6 0 -2.388253 0.772008 -0.532024 5 1 0 -2.320737 -1.152529 -1.548869 6 1 0 -3.337343 -1.131141 -0.135363 7 1 0 -2.320941 1.152926 -1.548507 8 1 0 -3.337407 1.131045 -0.134923 9 6 0 0.318716 -0.687527 -1.038887 10 1 0 -0.123240 -1.335785 -1.763755 11 6 0 0.318547 0.687456 -1.038885 12 1 0 -0.123868 1.335293 -1.763767 13 1 0 -1.140806 2.425903 0.220777 14 1 0 -1.140860 -2.426194 0.220215 15 6 0 -0.832980 0.699879 1.430096 16 1 0 -0.308753 1.232161 2.203927 17 6 0 -0.832977 -0.700452 1.429942 18 1 0 -0.308731 -1.232896 2.203648 19 6 0 1.476045 1.144160 -0.230139 20 6 0 1.476363 -1.143900 -0.230118 21 8 0 1.886675 2.230496 0.043988 22 8 0 1.887317 -2.230108 0.044014 23 8 0 2.115521 0.000225 0.242147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516472 0.8765732 0.6602025 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 822.5261530310 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. 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=46074925. SCF Done: E(RHF) = -605.607318920 A.U. after 14 cycles Convg = 0.6713D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006848950 -0.007288363 -0.005224592 2 6 0.008954922 -0.001525089 0.000995986 3 6 0.008965802 0.001564261 0.000999492 4 6 -0.006837734 0.007252049 -0.005214868 5 1 -0.000790079 0.000357951 0.003740432 6 1 0.002773861 0.001094538 -0.000266046 7 1 -0.000787436 -0.000357533 0.003738887 8 1 0.002772750 -0.001100294 -0.000262762 9 6 0.000307205 0.001746044 -0.003028527 10 1 0.003283192 0.002313156 0.000179601 11 6 0.000280503 -0.001807019 -0.003038365 12 1 0.003295359 -0.002256436 0.000163870 13 1 -0.000268182 -0.002849167 0.003425698 14 1 -0.000273855 0.002849022 0.003420778 15 6 -0.004867900 -0.001448476 0.004925743 16 1 0.000178395 -0.001203516 -0.003150756 17 6 -0.004863052 0.001446883 0.004923204 18 1 0.000174464 0.001202603 -0.003148795 19 6 0.008185188 0.003604533 0.002695335 20 6 0.008181632 -0.003590272 0.002705272 21 8 -0.005327639 0.000836069 -0.004309506 22 8 -0.005328982 -0.000839830 -0.004310020 23 8 -0.011159464 -0.000001116 0.000039938 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159464 RMS 0.003960981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004436316 RMS 0.000974684 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02188 0.00034 0.00141 0.00261 0.00332 Eigenvalues --- 0.00359 0.00612 0.00631 0.00779 0.00963 Eigenvalues --- 0.01026 0.01043 0.01237 0.01298 0.01403 Eigenvalues --- 0.01463 0.01765 0.01943 0.02082 0.02138 Eigenvalues --- 0.02143 0.02485 0.02492 0.02721 0.02737 Eigenvalues --- 0.03530 0.03606 0.04056 0.04124 0.04292 Eigenvalues --- 0.05598 0.05614 0.07296 0.07417 0.07852 Eigenvalues --- 0.07861 0.08998 0.09940 0.10174 0.10275 Eigenvalues --- 0.11836 0.14487 0.15903 0.18138 0.19559 Eigenvalues --- 0.22179 0.23524 0.23982 0.24258 0.25244 Eigenvalues --- 0.26003 0.26069 0.27960 0.27985 0.28382 Eigenvalues --- 0.29426 0.31336 0.31654 0.33887 0.34203 Eigenvalues --- 0.44729 0.83951 0.86692 Eigenvectors required to have negative eigenvalues: R7 R13 R26 R30 R11 1 -0.31057 -0.30948 -0.22281 -0.22154 -0.17897 R17 R14 R8 R5 R20 1 -0.17789 -0.14605 -0.14412 -0.12551 -0.12510 RFO step: Lambda0=5.135462782D-06 Lambda=-4.64197363D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01578923 RMS(Int)= 0.00066454 Iteration 2 RMS(Cart)= 0.00051263 RMS(Int)= 0.00038235 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00038235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85015 0.00224 0.00000 0.01781 0.01789 2.86803 R2 2.91763 0.00266 0.00000 0.02866 0.02910 2.94673 R3 2.05527 -0.00288 0.00000 -0.01066 -0.01098 2.04429 R4 2.05928 -0.00287 0.00000 -0.00765 -0.00765 2.05163 R5 5.20653 0.00103 0.00000 0.02657 0.02655 5.23308 R6 4.98701 0.00051 0.00000 0.06555 0.06577 5.05278 R7 4.18786 0.00050 0.00000 0.02078 0.02099 4.20885 R8 4.52004 0.00035 0.00000 0.07243 0.07247 4.59251 R9 2.03741 -0.00242 0.00000 -0.00839 -0.00851 2.02889 R10 2.59258 -0.00037 0.00000 -0.00414 -0.00426 2.58832 R11 5.35552 -0.00177 0.00000 -0.06036 -0.06086 5.29466 R12 2.85004 0.00224 0.00000 0.01791 0.01799 2.86803 R13 4.18792 0.00051 0.00000 0.02105 0.02126 4.20918 R14 4.52006 0.00034 0.00000 0.07226 0.07231 4.59237 R15 2.03741 -0.00242 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0.00000 -0.00239 -0.00253 -2.52570 D168 1.60524 0.00042 0.00000 0.00465 0.00478 1.61002 D169 -2.38212 0.00027 0.00000 -0.00097 -0.00114 -2.38325 D170 1.74629 0.00037 0.00000 0.00606 0.00618 1.75247 D171 2.15462 -0.00010 0.00000 -0.00699 -0.00727 2.14735 D172 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D173 -1.81450 -0.00012 0.00000 -0.00700 -0.00702 -1.82152 D174 2.31391 -0.00003 0.00000 0.00004 0.00029 2.31420 D175 -1.41520 0.00027 0.00000 0.00976 0.00979 -1.40541 D176 2.71320 0.00037 0.00000 0.01679 0.01711 2.73031 D177 0.26739 -0.00068 0.00000 -0.01415 -0.01389 0.25350 D178 -1.88739 -0.00058 0.00000 -0.00712 -0.00657 -1.89396 D179 -1.25240 0.00121 0.00000 -0.04678 -0.04709 -1.29950 D180 1.88540 0.00013 0.00000 -0.05873 -0.05932 1.82608 D181 -0.75171 0.00037 0.00000 -0.07358 -0.07262 -0.82433 D182 2.38609 -0.00072 0.00000 -0.08553 -0.08485 2.30124 D183 3.12964 0.00044 0.00000 -0.03737 -0.03733 3.09230 D184 -0.01575 -0.00064 0.00000 -0.04932 -0.04956 -0.06531 D185 0.36712 0.00035 0.00000 -0.03584 -0.03585 0.33127 D186 -2.77826 -0.00073 0.00000 -0.04779 -0.04808 -2.82634 D187 -0.81587 -0.00019 0.00000 -0.05793 -0.05782 -0.87370 D188 2.32193 -0.00127 0.00000 -0.06988 -0.07005 2.25188 D189 -1.63215 0.00024 0.00000 -0.04535 -0.04539 -1.67754 D190 1.50565 -0.00084 0.00000 -0.05730 -0.05761 1.44804 D191 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D192 0.83125 -0.00071 0.00000 -0.02396 -0.02407 0.80717 D193 2.94087 -0.00108 0.00000 -0.04448 -0.04478 2.89609 D194 -0.83114 0.00071 0.00000 0.02397 0.02408 -0.80706 D195 0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00005 D196 2.10970 -0.00037 0.00000 -0.02054 -0.02073 2.08897 D197 -2.94086 0.00109 0.00000 0.04455 0.04485 -2.89601 D198 -2.10965 0.00037 0.00000 0.02055 0.02075 -2.08890 D199 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D200 0.96900 0.00104 0.00000 0.10570 0.10553 1.07453 D201 0.02626 0.00113 0.00000 0.08241 0.08309 0.10935 D202 -3.11859 0.00018 0.00000 0.07203 0.07210 -3.04649 D203 -0.96882 -0.00104 0.00000 -0.10574 -0.10557 -1.07438 D204 -0.02626 -0.00113 0.00000 -0.08242 -0.08309 -0.10935 D205 3.11857 -0.00018 0.00000 -0.07203 -0.07210 3.04647 Item Value Threshold Converged? Maximum Force 0.004436 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.136130 0.001800 NO RMS Displacement 0.015835 0.001200 NO Predicted change in Energy=-3.001085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402874 -0.779681 -0.515124 2 6 0 -1.284625 -1.360467 0.330816 3 6 0 -1.284661 1.360346 0.331096 4 6 0 -2.402925 0.779662 -0.514894 5 1 0 -2.354126 -1.166412 -1.524250 6 1 0 -3.338584 -1.133969 -0.093680 7 1 0 -2.354305 1.166689 -1.523915 8 1 0 -3.338627 1.133755 -0.093260 9 6 0 0.308277 -0.683750 -1.071064 10 1 0 -0.124268 -1.323291 -1.804206 11 6 0 0.308206 0.683645 -1.071108 12 1 0 -0.124619 1.323278 -1.804012 13 1 0 -1.125091 2.419214 0.253474 14 1 0 -1.125146 -2.419347 0.253039 15 6 0 -0.841845 0.697558 1.444937 16 1 0 -0.296956 1.226849 2.201949 17 6 0 -0.841861 -0.697899 1.444810 18 1 0 -0.297004 -1.227356 2.201729 19 6 0 1.448375 1.146914 -0.247498 20 6 0 1.448534 -1.146793 -0.247416 21 8 0 1.854170 2.242410 -0.008760 22 8 0 1.854478 -2.242222 -0.008632 23 8 0 2.035132 0.000112 0.284083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517698 0.000000 3 C 2.558555 2.720813 0.000000 4 C 1.559343 2.558510 1.517698 0.000000 5 H 1.081791 2.150061 3.312184 2.192802 0.000000 6 H 1.085674 2.109560 3.258932 2.171372 1.736876 7 H 2.192801 3.312214 2.150048 1.081794 2.333101 8 H 2.171369 3.258820 2.109549 1.085677 2.882315 9 C 2.769225 2.227230 2.946495 3.130738 2.743489 10 H 2.673815 2.430253 3.620487 3.358126 2.252832 11 C 3.130557 2.946335 2.227402 2.769264 3.273539 12 H 3.357695 3.620165 2.430176 2.673579 3.353733 13 H 3.529363 3.783837 1.073634 2.216164 4.186591 14 H 2.216115 1.073643 3.783862 3.529319 2.497798 15 C 2.908760 2.381761 1.369677 2.506920 3.818042 16 H 3.980394 3.342279 2.119782 3.466456 4.883053 17 C 2.506949 1.369678 2.381765 2.908702 3.364784 18 H 3.466467 2.119771 3.342295 3.980335 4.256570 19 C 4.314570 3.753758 2.801751 3.878001 4.630398 20 C 3.878115 2.801815 3.753768 4.314685 4.011348 21 O 5.245175 4.790414 3.278078 4.529753 5.623747 22 O 4.529967 3.278214 4.790418 5.245338 4.600741 23 O 4.576320 3.588056 3.587962 4.576289 4.888398 6 7 8 9 10 6 H 0.000000 7 H 2.882257 0.000000 8 H 2.267724 1.736879 0.000000 9 C 3.802311 3.273919 4.190386 0.000000 10 H 3.646034 3.354345 4.392780 1.064709 0.000000 11 C 4.190245 2.743598 3.802390 1.367395 2.179967 12 H 4.392365 2.252659 3.645880 2.180086 2.646569 13 H 4.200616 2.497779 2.583093 3.665697 4.386575 14 H 2.582967 4.186652 4.200471 2.611560 2.536799 15 C 3.457678 3.364773 2.964833 3.092095 3.893029 16 H 4.482730 4.256568 3.811616 3.837879 4.752085 17 C 2.964917 3.818050 3.457522 2.766341 3.385581 18 H 3.811671 4.883070 4.482554 3.372395 4.010805 19 C 5.304815 4.011235 4.789504 2.308553 3.316393 20 C 4.789602 4.630684 5.304863 1.480875 2.220012 21 O 6.194500 4.600449 5.310498 3.475728 4.455566 22 O 5.310683 5.624111 6.194572 2.438921 2.825590 23 O 5.505058 4.888448 5.504981 2.299157 3.282584 11 12 13 14 15 11 C 0.000000 12 H 1.064715 0.000000 13 H 2.611716 2.536784 0.000000 14 H 3.665571 4.386315 4.838561 0.000000 15 C 2.766458 3.385500 2.112797 3.349026 0.000000 16 H 3.372565 4.010826 2.429835 4.216502 1.072437 17 C 3.092112 3.892871 3.349014 2.112806 1.395457 18 H 3.837924 4.751991 4.216503 2.429826 2.138898 19 C 1.480857 2.219944 2.914181 4.426258 2.882944 20 C 2.308532 3.316482 4.426155 2.914391 3.392864 21 O 2.438921 2.825480 2.996001 5.538667 3.430495 22 O 3.475703 4.455672 5.538549 2.996331 4.245625 23 O 2.299138 3.282596 3.979950 3.980213 3.179782 16 17 18 19 20 16 H 0.000000 17 C 2.138886 0.000000 18 H 2.454205 1.072437 0.000000 19 C 3.008714 3.392996 3.831739 0.000000 20 C 3.831488 2.882888 3.008606 2.293707 0.000000 21 O 3.247452 4.245805 4.642530 1.192382 3.421724 22 O 4.642175 3.430404 3.247233 3.421728 1.192382 23 O 3.259099 3.179873 3.259280 1.393563 1.393550 21 22 23 21 O 0.000000 22 O 4.484632 0.000000 23 O 2.268569 2.268564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376865 -0.779645 -0.540961 2 6 0 -1.269758 -1.360446 0.319499 3 6 0 -1.269771 1.360366 0.319796 4 6 0 -2.376905 0.779698 -0.540721 5 1 0 -2.314954 -1.166369 -1.549367 6 1 0 -3.317999 -1.133926 -0.131768 7 1 0 -2.315115 1.166732 -1.549019 8 1 0 -3.318026 1.133798 -0.131334 9 6 0 0.341312 -0.683736 -1.061467 10 1 0 -0.081634 -1.323268 -1.800196 11 6 0 0.341254 0.683659 -1.061503 12 1 0 -0.081961 1.323302 -1.799990 13 1 0 -1.109192 2.419234 0.244271 14 1 0 -1.109287 -2.419327 0.243803 15 6 0 -0.841538 0.697567 1.439317 16 1 0 -0.306570 1.226847 2.203381 17 6 0 -0.841565 -0.697890 1.439181 18 1 0 -0.306639 -1.227357 2.203144 19 6 0 1.470581 1.146912 -0.223079 20 6 0 1.470717 -1.146795 -0.223010 21 8 0 1.873236 2.242402 0.020943 22 8 0 1.873500 -2.242230 0.021045 23 8 0 2.050339 0.000101 0.316108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380273 0.8860526 0.6665596 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 823.2782173013 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. 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=46074925. SCF Done: E(RHF) = -605.610042193 A.U. after 14 cycles Convg = 0.4289D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686679 -0.000449936 0.000028598 2 6 0.000440172 -0.000013818 0.000025529 3 6 0.000445767 -0.000016081 0.000034333 4 6 -0.000697445 0.000465089 0.000020408 5 1 -0.000165458 -0.000022439 -0.000014950 6 1 0.000524451 0.000513128 0.000443133 7 1 -0.000168232 0.000020896 -0.000013072 8 1 0.000525127 -0.000512774 0.000441486 9 6 -0.000147963 -0.001901369 -0.001613048 10 1 0.000932536 -0.000111084 -0.000527660 11 6 -0.000149185 0.001939151 -0.001587270 12 1 0.000943425 0.000087413 -0.000541800 13 1 0.000017751 0.000335511 0.000105860 14 1 0.000022121 -0.000330302 0.000109965 15 6 -0.000292079 0.000968844 0.000739749 16 1 0.000026393 -0.000104025 -0.000119131 17 6 -0.000293143 -0.000966716 0.000739702 18 1 0.000026312 0.000105891 -0.000117909 19 6 0.000215907 0.001452363 0.001315091 20 6 0.000219396 -0.001460117 0.001308014 21 8 -0.000310573 -0.001305895 -0.000959890 22 8 -0.000312249 0.001307575 -0.000957882 23 8 -0.001116354 -0.000001307 0.001140744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939151 RMS 0.000736214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001499385 RMS 0.000188219 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02186 0.00034 0.00141 0.00307 0.00358 Eigenvalues --- 0.00362 0.00612 0.00626 0.00779 0.00968 Eigenvalues --- 0.01026 0.01057 0.01237 0.01296 0.01402 Eigenvalues --- 0.01472 0.01764 0.01942 0.02100 0.02136 Eigenvalues --- 0.02168 0.02484 0.02498 0.02720 0.02734 Eigenvalues --- 0.03534 0.03604 0.04069 0.04121 0.04288 Eigenvalues --- 0.05595 0.05610 0.07292 0.07410 0.07855 Eigenvalues --- 0.07856 0.08993 0.09927 0.10168 0.10277 Eigenvalues --- 0.11825 0.14474 0.15866 0.18124 0.19548 Eigenvalues --- 0.22181 0.23507 0.23970 0.24252 0.25241 Eigenvalues --- 0.25997 0.26060 0.27913 0.27929 0.28379 Eigenvalues --- 0.29426 0.31310 0.31643 0.33886 0.34201 Eigenvalues --- 0.44794 0.83945 0.86752 Eigenvectors required to have negative eigenvalues: R7 R13 R26 R30 R11 1 -0.31168 -0.31059 -0.22343 -0.22218 -0.17882 R17 R14 R8 R5 R20 1 -0.17775 -0.14679 -0.14492 -0.12576 -0.12532 RFO step: Lambda0=6.163600827D-07 Lambda=-6.54949054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01285952 RMS(Int)= 0.00034963 Iteration 2 RMS(Cart)= 0.00025162 RMS(Int)= 0.00020922 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 0.00004 0.00000 -0.00028 -0.00035 2.86768 R2 2.94673 0.00058 0.00000 0.00292 0.00292 2.94965 R3 2.04429 0.00025 0.00000 -0.00068 -0.00104 2.04325 R4 2.05163 -0.00045 0.00000 -0.00160 -0.00160 2.05003 R5 5.23308 -0.00001 0.00000 0.02420 0.02432 5.25740 R6 5.05278 0.00033 0.00000 0.07625 0.07639 5.12917 R7 4.20885 0.00003 0.00000 0.01063 0.01076 4.21962 R8 4.59251 0.00026 0.00000 0.05245 0.05251 4.64502 R9 2.02889 0.00023 0.00000 0.00132 0.00140 2.03029 R10 2.58832 0.00012 0.00000 0.00127 0.00105 2.58936 R11 5.29466 -0.00027 0.00000 -0.06069 -0.06105 5.23361 R12 2.86803 0.00004 0.00000 -0.00026 -0.00033 2.86770 R13 4.20918 0.00003 0.00000 0.00992 0.01004 4.21922 R14 4.59237 0.00026 0.00000 0.05237 0.05245 4.64481 R15 2.02887 0.00024 0.00000 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-0.00006 0.00000 -0.00021 -0.00020 1.60982 D169 -2.38325 -0.00004 0.00000 -0.00326 -0.00338 -2.38664 D170 1.75247 -0.00004 0.00000 -0.00072 -0.00080 1.75167 D171 2.14735 0.00000 0.00000 -0.00243 -0.00247 2.14488 D172 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D173 -1.82152 0.00005 0.00000 0.00805 0.00814 -1.81338 D174 2.31420 0.00004 0.00000 0.01059 0.01073 2.32493 D175 -1.40541 0.00003 0.00000 -0.00145 -0.00145 -1.40686 D176 2.73031 0.00003 0.00000 0.00109 0.00114 2.73145 D177 0.25350 0.00001 0.00000 -0.00324 -0.00306 0.25045 D178 -1.89396 0.00001 0.00000 -0.00070 -0.00047 -1.89443 D179 -1.29950 -0.00026 0.00000 -0.05484 -0.05478 -1.35428 D180 1.82608 -0.00031 0.00000 -0.04725 -0.04717 1.77891 D181 -0.82433 -0.00031 0.00000 -0.08283 -0.08187 -0.90620 D182 2.30124 -0.00036 0.00000 -0.07524 -0.07426 2.22699 D183 3.09230 -0.00005 0.00000 -0.03145 -0.03174 3.06056 D184 -0.06531 -0.00009 0.00000 -0.02386 -0.02413 -0.08944 D185 0.33127 -0.00007 0.00000 -0.03598 -0.03618 0.29509 D186 -2.82634 -0.00011 0.00000 -0.02839 -0.02856 -2.85490 D187 -0.87370 -0.00009 0.00000 -0.04176 -0.04184 -0.91554 D188 2.25188 -0.00014 0.00000 -0.03417 -0.03422 2.21765 D189 -1.67754 -0.00013 0.00000 -0.04240 -0.04269 -1.72023 D190 1.44804 -0.00018 0.00000 -0.03481 -0.03508 1.41296 D191 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D192 0.80717 -0.00009 0.00000 -0.00216 -0.00212 0.80505 D193 2.89609 -0.00005 0.00000 -0.00406 -0.00405 2.89203 D194 -0.80706 0.00009 0.00000 0.00200 0.00196 -0.80510 D195 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D196 2.08897 0.00004 0.00000 -0.00196 -0.00199 2.08698 D197 -2.89601 0.00005 0.00000 0.00394 0.00393 -2.89208 D198 -2.08890 -0.00004 0.00000 0.00188 0.00191 -2.08699 D199 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D200 1.07453 0.00023 0.00000 0.06220 0.06214 1.13667 D201 0.10935 0.00018 0.00000 0.03992 0.04027 0.14961 D202 -3.04649 0.00013 0.00000 0.04666 0.04703 -2.99946 D203 -1.07438 -0.00023 0.00000 -0.06242 -0.06235 -1.13673 D204 -0.10935 -0.00018 0.00000 -0.03992 -0.04027 -0.14962 D205 3.04647 -0.00013 0.00000 -0.04668 -0.04705 2.99942 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.111530 0.001800 NO RMS Displacement 0.012903 0.001200 NO Predicted change in Energy=-3.779581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404597 -0.780521 -0.509836 2 6 0 -1.276421 -1.361198 0.322553 3 6 0 -1.276423 1.361024 0.322618 4 6 0 -2.404631 0.780367 -0.509766 5 1 0 -2.372347 -1.168421 -1.518583 6 1 0 -3.332380 -1.129973 -0.069430 7 1 0 -2.372448 1.168384 -1.518476 8 1 0 -3.332400 1.129722 -0.069263 9 6 0 0.314468 -0.684993 -1.090872 10 1 0 -0.099328 -1.325229 -1.835020 11 6 0 0.314407 0.685163 -1.090707 12 1 0 -0.099322 1.325503 -1.834832 13 1 0 -1.114886 2.420183 0.242460 14 1 0 -1.114804 -2.420322 0.242306 15 6 0 -0.832590 0.698420 1.436858 16 1 0 -0.283625 1.225753 2.192023 17 6 0 -0.832568 -0.698645 1.436803 18 1 0 -0.283581 -1.226012 2.191929 19 6 0 1.428529 1.146179 -0.230973 20 6 0 1.428607 -1.146138 -0.231287 21 8 0 1.844393 2.238829 -0.001441 22 8 0 1.844612 -2.238798 -0.002053 23 8 0 1.976992 -0.000030 0.343102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517510 0.000000 3 C 2.559682 2.722222 0.000000 4 C 1.560888 2.559670 1.517523 0.000000 5 H 1.081239 2.151278 3.314991 2.194660 0.000000 6 H 1.084830 2.105726 3.253571 2.168873 1.738731 7 H 2.194679 3.315033 2.151280 1.081244 2.336805 8 H 2.168859 3.253498 2.105733 1.084826 2.881613 9 C 2.782094 2.232925 2.952131 3.143003 2.763262 10 H 2.714238 2.458041 3.641004 3.391793 2.300291 11 C 3.143028 2.952225 2.232715 2.782036 3.292036 12 H 3.391938 3.641185 2.457929 2.714299 3.389146 13 H 3.531828 3.785676 1.074401 2.217720 4.190532 14 H 2.217709 1.074386 3.785651 3.531809 2.499881 15 C 2.906560 2.383419 1.370243 2.503472 3.819762 16 H 3.977902 3.342586 2.120996 3.463625 4.885021 17 C 2.503474 1.370232 2.383412 2.906542 3.365400 18 H 3.463627 2.120985 3.342577 3.977885 4.258423 19 C 4.299162 3.729622 2.769366 3.860655 4.632707 20 C 3.860663 2.769507 3.729593 4.299149 4.013089 21 O 5.237256 4.775421 3.258074 4.521030 5.629562 22 O 4.521083 3.258281 4.775457 5.237288 4.607419 23 O 4.531556 3.526741 3.526698 4.531559 4.873168 6 7 8 9 10 6 H 0.000000 7 H 2.881605 0.000000 8 H 2.259694 1.738741 0.000000 9 C 3.813247 3.292016 4.199586 0.000000 10 H 3.688911 3.389009 4.426899 1.065310 0.000000 11 C 4.199617 2.763273 3.813159 1.370156 2.183313 12 H 4.427038 2.300406 3.688950 2.183299 2.650732 13 H 4.197399 2.499872 2.584536 3.669189 4.401749 14 H 2.584536 4.190565 4.197335 2.613724 2.558458 15 C 3.443962 3.365417 2.950165 3.101450 3.916378 16 H 4.467496 4.258436 3.797060 3.845266 4.770593 17 C 2.950228 3.819777 3.443881 2.775791 3.411023 18 H 3.797124 4.885039 4.467412 3.380407 4.032384 19 C 5.279509 4.013176 4.763703 2.309490 3.318911 20 C 4.763765 4.632697 5.279487 1.480826 2.222300 21 O 6.176765 4.607493 5.294705 3.475092 4.454500 22 O 5.294835 5.629566 6.176803 2.437452 2.823699 23 O 5.443932 4.873222 5.443899 2.299879 3.288081 11 12 13 14 15 11 C 0.000000 12 H 1.065330 0.000000 13 H 2.613524 2.558288 0.000000 14 H 3.669279 4.401921 4.840505 0.000000 15 C 2.775674 3.410993 2.114414 3.351589 0.000000 16 H 3.380266 4.032304 2.432787 4.217359 1.072249 17 C 3.101416 3.916429 3.351603 2.114391 1.397065 18 H 3.845242 4.770638 4.217373 2.432764 2.138921 19 C 1.480860 2.222352 2.883780 4.405958 2.845138 20 C 2.309482 3.318875 4.405955 2.883882 3.361267 21 O 2.437465 2.823741 2.974846 5.524848 3.407023 22 O 3.475089 4.454458 5.524899 2.975030 4.226715 23 O 2.299889 3.288087 3.927757 3.927745 3.094816 16 17 18 19 20 16 H 0.000000 17 C 2.138926 0.000000 18 H 2.451765 1.072250 0.000000 19 C 2.967948 3.361162 3.798561 0.000000 20 C 3.798689 2.845292 2.968155 2.292317 0.000000 21 O 3.219638 4.226513 4.619986 1.191433 3.418144 22 O 4.620224 3.407296 3.220015 3.418127 1.191433 23 O 3.167245 3.094814 3.167236 1.394334 1.394351 21 22 23 21 O 0.000000 22 O 4.477627 0.000000 23 O 2.269092 2.269083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376865 -0.780533 -0.522281 2 6 0 -1.253580 -1.361117 0.316761 3 6 0 -1.253552 1.361104 0.316484 4 6 0 -2.376881 0.780355 -0.522407 5 1 0 -2.338724 -1.168560 -1.530774 6 1 0 -3.307210 -1.129919 -0.087262 7 1 0 -2.338799 1.168244 -1.530960 8 1 0 -3.307205 1.129775 -0.087378 9 6 0 0.345551 -0.685107 -1.087426 10 1 0 -0.063896 -1.325433 -1.833900 11 6 0 0.345504 0.685049 -1.087434 12 1 0 -0.063861 1.325299 -1.834045 13 1 0 -1.091537 2.420251 0.237138 14 1 0 -1.091509 -2.420254 0.237593 15 6 0 -0.816246 0.698635 1.433383 16 1 0 -0.271698 1.226058 2.191677 17 6 0 -0.816240 -0.698429 1.433503 18 1 0 -0.271681 -1.225708 2.191891 19 6 0 1.454588 1.146160 -0.221261 20 6 0 1.454641 -1.146157 -0.221287 21 8 0 1.869115 2.238835 0.010561 22 8 0 1.869286 -2.238792 0.010512 23 8 0 1.999673 0.000018 0.356154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366822 0.8955142 0.6729921 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 824.7860547947 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. 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=46074925. SCF Done: E(RHF) = -605.610358262 A.U. after 13 cycles Convg = 0.7266D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103687 0.000395811 0.000087469 2 6 -0.000294140 -0.000037880 0.000462210 3 6 -0.000304307 0.000047813 0.000466336 4 6 0.000108166 -0.000392511 0.000089726 5 1 -0.000109451 -0.000138101 -0.000295575 6 1 -0.000086397 0.000010740 0.000036294 7 1 -0.000110712 0.000133678 -0.000293407 8 1 -0.000087471 -0.000007754 0.000036226 9 6 0.000145402 0.001171972 -0.000067715 10 1 0.000482960 0.000035451 0.000146377 11 6 0.000152325 -0.001167341 -0.000082192 12 1 0.000485227 -0.000039103 0.000160537 13 1 -0.000083277 -0.000279057 0.000165926 14 1 -0.000082888 0.000268295 0.000164091 15 6 -0.000097117 0.000111374 0.000021973 16 1 0.000055300 -0.000024554 -0.000086448 17 6 -0.000096675 -0.000111780 0.000028969 18 1 0.000055140 0.000024420 -0.000087002 19 6 0.000166343 0.000182887 -0.000346604 20 6 0.000174317 -0.000184553 -0.000335268 21 8 0.000097746 0.000611125 0.000261629 22 8 0.000094335 -0.000613920 0.000260773 23 8 -0.000768511 0.000002987 -0.000794325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171972 RMS 0.000325184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646135 RMS 0.000096329 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02188 0.00034 0.00140 0.00315 0.00358 Eigenvalues --- 0.00434 0.00611 0.00623 0.00779 0.00975 Eigenvalues --- 0.01026 0.01059 0.01236 0.01295 0.01402 Eigenvalues --- 0.01471 0.01764 0.01940 0.02097 0.02135 Eigenvalues --- 0.02166 0.02484 0.02497 0.02721 0.02733 Eigenvalues --- 0.03532 0.03601 0.04068 0.04117 0.04287 Eigenvalues --- 0.05584 0.05599 0.07292 0.07399 0.07853 Eigenvalues --- 0.07858 0.08989 0.09921 0.10166 0.10260 Eigenvalues --- 0.11816 0.14464 0.15835 0.18104 0.19530 Eigenvalues --- 0.22173 0.23502 0.23965 0.24248 0.25238 Eigenvalues --- 0.25990 0.26045 0.27850 0.27885 0.28375 Eigenvalues --- 0.29425 0.31291 0.31631 0.33886 0.34201 Eigenvalues --- 0.44798 0.83939 0.86776 Eigenvectors required to have negative eigenvalues: R7 R13 R26 R30 R11 1 -0.31287 -0.31172 -0.22355 -0.22225 -0.17167 R17 R14 R8 R5 R20 1 -0.17058 -0.15220 -0.15036 -0.12889 -0.12841 RFO step: Lambda0=6.614772898D-06 Lambda=-2.92657990D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121383 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86768 -0.00002 0.00000 0.00038 0.00038 2.86806 R2 2.94965 -0.00045 0.00000 -0.00102 -0.00102 2.94863 R3 2.04325 0.00021 0.00000 0.00116 0.00116 2.04441 R4 2.05003 0.00009 0.00000 0.00035 0.00035 2.05038 R5 5.25740 0.00006 0.00000 0.00035 0.00035 5.25775 R6 5.12917 0.00010 0.00000 0.00906 0.00906 5.13823 R7 4.21962 0.00019 0.00000 -0.00268 -0.00268 4.21693 R8 4.64502 0.00009 0.00000 0.00525 0.00526 4.65028 R9 2.03029 -0.00024 0.00000 -0.00080 -0.00079 2.02950 R10 2.58936 -0.00017 0.00000 0.00088 0.00088 2.59024 R11 5.23361 -0.00001 0.00000 0.00334 0.00334 5.23694 R12 2.86770 -0.00002 0.00000 0.00036 0.00036 2.86807 R13 4.21922 0.00019 0.00000 -0.00214 -0.00214 4.21708 R14 4.64481 0.00009 0.00000 0.00556 0.00556 4.65038 R15 2.03032 -0.00025 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-2.52795 D168 1.60982 -0.00002 0.00000 0.00001 0.00001 1.60983 D169 -2.38664 0.00002 0.00000 0.00077 0.00077 -2.38586 D170 1.75167 0.00000 0.00000 0.00025 0.00025 1.75192 D171 2.14488 0.00001 0.00000 0.00054 0.00053 2.14542 D172 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D173 -1.81338 0.00008 0.00000 0.00248 0.00248 -1.81090 D174 2.32493 0.00007 0.00000 0.00195 0.00196 2.32689 D175 -1.40686 -0.00002 0.00000 0.00018 0.00018 -1.40668 D176 2.73145 -0.00004 0.00000 -0.00034 -0.00034 2.73110 D177 0.25045 -0.00010 0.00000 -0.00004 -0.00004 0.25041 D178 -1.89443 -0.00011 0.00000 -0.00056 -0.00056 -1.89499 D179 -1.35428 0.00011 0.00000 0.00623 0.00623 -1.34805 D180 1.77891 0.00007 0.00000 0.00418 0.00418 1.78309 D181 -0.90620 0.00017 0.00000 0.00832 0.00833 -0.89788 D182 2.22699 0.00014 0.00000 0.00627 0.00628 2.23326 D183 3.06056 0.00003 0.00000 0.00427 0.00427 3.06483 D184 -0.08944 -0.00001 0.00000 0.00223 0.00222 -0.08722 D185 0.29509 0.00000 0.00000 0.01116 0.01115 0.30624 D186 -2.85490 -0.00003 0.00000 0.00912 0.00910 -2.84580 D187 -0.91554 -0.00005 0.00000 0.00432 0.00432 -0.91121 D188 2.21765 -0.00009 0.00000 0.00227 0.00227 2.21993 D189 -1.72023 0.00004 0.00000 0.00481 0.00481 -1.71542 D190 1.41296 0.00000 0.00000 0.00276 0.00276 1.41572 D191 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D192 0.80505 0.00004 0.00000 -0.00049 -0.00049 0.80456 D193 2.89203 0.00001 0.00000 -0.00125 -0.00125 2.89079 D194 -0.80510 -0.00004 0.00000 0.00054 0.00054 -0.80456 D195 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D196 2.08698 -0.00003 0.00000 -0.00077 -0.00077 2.08621 D197 -2.89208 -0.00001 0.00000 0.00130 0.00130 -2.89078 D198 -2.08699 0.00003 0.00000 0.00075 0.00075 -2.08623 D199 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D200 1.13667 0.00002 0.00000 -0.00595 -0.00595 1.13072 D201 0.14961 0.00004 0.00000 -0.00350 -0.00350 0.14611 D202 -2.99946 0.00001 0.00000 -0.00532 -0.00532 -3.00479 D203 -1.13673 -0.00001 0.00000 0.00600 0.00601 -1.13072 D204 -0.14962 -0.00004 0.00000 0.00353 0.00353 -0.14609 D205 2.99942 -0.00001 0.00000 0.00541 0.00541 3.00483 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.010994 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.135651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405461 -0.780240 -0.510149 2 6 0 -1.276710 -1.360379 0.322201 3 6 0 -1.276833 1.360222 0.322430 4 6 0 -2.405504 0.780110 -0.510057 5 1 0 -2.374415 -1.169283 -1.519152 6 1 0 -3.333045 -1.129219 -0.068490 7 1 0 -2.374433 1.169278 -1.519009 8 1 0 -3.333134 1.128988 -0.068411 9 6 0 0.314202 -0.684937 -1.089320 10 1 0 -0.094926 -1.324958 -1.835987 11 6 0 0.314190 0.685101 -1.089243 12 1 0 -0.094989 1.325226 -1.835790 13 1 0 -1.116496 2.419265 0.244247 14 1 0 -1.116291 -2.419402 0.243851 15 6 0 -0.833672 0.697970 1.437693 16 1 0 -0.284662 1.225847 2.192349 17 6 0 -0.833615 -0.698268 1.437585 18 1 0 -0.284555 -1.226218 2.192153 19 6 0 1.430075 1.147093 -0.232413 20 6 0 1.430082 -1.147012 -0.232504 21 8 0 1.844658 2.240110 -0.000497 22 8 0 1.844623 -2.240060 -0.000658 23 8 0 1.980567 0.000012 0.337284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517711 0.000000 3 C 2.559017 2.720601 0.000000 4 C 1.560350 2.559008 1.517716 0.000000 5 H 1.081853 2.152221 3.315797 2.195307 0.000000 6 H 1.085016 2.105845 3.252406 2.168145 1.739251 7 H 2.195308 3.315752 2.152227 1.081850 2.338561 8 H 2.168146 3.252445 2.105848 1.085018 2.881986 9 C 2.782281 2.231505 2.950781 3.143041 2.765504 10 H 2.719032 2.460822 3.642233 3.395316 2.306662 11 C 3.143100 2.950784 2.231583 2.782304 3.294262 12 H 3.395378 3.642233 2.460873 2.719043 3.393909 13 H 3.530917 3.783841 1.073960 2.217508 4.191612 14 H 2.217505 1.073965 3.783848 3.530910 2.500771 15 C 2.906839 2.382731 1.370687 2.504223 3.821447 16 H 3.978149 3.342182 2.121098 3.464052 4.886611 17 C 2.504214 1.370696 2.382729 2.906845 3.367227 18 H 3.464041 2.121106 3.342178 3.978155 4.259641 19 C 4.301521 3.731179 2.771394 3.863085 4.636318 20 C 3.863030 2.771272 3.731161 4.301459 4.016237 21 O 5.238871 4.776044 3.259171 4.522735 5.633015 22 O 4.522596 3.258957 4.775972 5.238750 4.610062 23 O 4.534775 3.529978 3.530021 4.534772 4.876421 6 7 8 9 10 6 H 0.000000 7 H 2.882018 0.000000 8 H 2.258207 1.739243 0.000000 9 C 3.813383 3.294162 4.199480 0.000000 10 H 3.694289 3.393794 4.430819 1.065141 0.000000 11 C 4.199526 2.765469 3.813411 1.370038 2.182966 12 H 4.430875 2.306629 3.694282 2.182982 2.650184 13 H 4.195549 2.500789 2.583805 3.668973 4.403428 14 H 2.583820 4.191565 4.195589 2.613814 2.562561 15 C 3.442974 3.367219 2.949819 3.100942 3.918542 16 H 4.466584 4.259639 3.796524 3.844357 4.771803 17 C 2.949768 3.821426 3.443033 2.775412 3.413895 18 H 3.796473 4.886585 4.466651 3.379283 4.033810 19 C 5.281645 4.016230 4.766065 2.309934 3.317848 20 C 4.765983 4.636230 5.281602 1.480822 2.220017 21 O 6.177832 4.610129 5.296105 3.476166 4.454293 22 O 5.295924 5.632887 6.177721 2.438397 2.822711 23 O 5.447411 4.876375 5.447438 2.298070 3.284255 11 12 13 14 15 11 C 0.000000 12 H 1.065138 0.000000 13 H 2.613883 2.562606 0.000000 14 H 3.668972 4.403430 4.838666 0.000000 15 C 2.775457 3.413912 2.113565 3.350095 0.000000 16 H 3.379331 4.033826 2.431316 4.216170 1.072181 17 C 3.100972 3.918556 3.350088 2.113577 1.396238 18 H 3.844372 4.771805 4.216160 2.431327 2.138513 19 C 1.480809 2.219993 2.886287 4.408025 2.848775 20 C 2.309947 3.317880 4.408024 2.886157 3.364238 21 O 2.438392 2.822684 2.976648 5.526118 3.408818 22 O 3.476178 4.454332 5.526076 2.976401 4.227782 23 O 2.298073 3.284262 3.931061 3.931008 3.101288 16 17 18 19 20 16 H 0.000000 17 C 2.138513 0.000000 18 H 2.452065 1.072180 0.000000 19 C 2.970858 3.364304 3.801457 0.000000 20 C 3.801410 2.848665 2.970726 2.294104 0.000000 21 O 3.220452 4.227919 4.621330 1.191785 3.420277 22 O 4.621217 3.408611 3.220201 3.420287 1.191785 23 O 3.174145 3.101271 3.174107 1.394055 1.394043 21 22 23 21 O 0.000000 22 O 4.480170 0.000000 23 O 2.269495 2.269496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377670 -0.780076 -0.523735 2 6 0 -1.254294 -1.360262 0.315824 3 6 0 -1.254235 1.360340 0.315955 4 6 0 -2.377608 0.780274 -0.523699 5 1 0 -2.340211 -1.169159 -1.532505 6 1 0 -3.308077 -1.128978 -0.087993 7 1 0 -2.340072 1.169402 -1.532446 8 1 0 -3.308014 1.129229 -0.087994 9 6 0 0.345641 -0.684978 -1.085538 10 1 0 -0.058756 -1.324998 -1.834779 11 6 0 0.345721 0.685060 -1.085510 12 1 0 -0.058641 1.325186 -1.834676 13 1 0 -1.093330 2.419368 0.238759 14 1 0 -1.093449 -2.419298 0.238537 15 6 0 -0.818246 0.698098 1.434048 16 1 0 -0.274027 1.225965 2.192173 17 6 0 -0.818282 -0.698140 1.433990 18 1 0 -0.274085 -1.226100 2.192065 19 6 0 1.456146 1.147008 -0.221592 20 6 0 1.455998 -1.147097 -0.221600 21 8 0 1.869314 2.240006 0.012926 22 8 0 1.868978 -2.240164 0.012925 23 8 0 2.002913 -0.000089 0.351649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364334 0.8947455 0.6723742 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 824.6216222100 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=46074925. SCF Done: E(RHF) = -605.610368011 A.U. after 11 cycles Convg = 0.5739D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002929 0.000015443 -0.000079235 2 6 -0.000067681 0.000058326 0.000088302 3 6 -0.000066525 -0.000060327 0.000080662 4 6 0.000001573 -0.000012907 -0.000075266 5 1 -0.000025264 0.000048504 0.000124796 6 1 0.000023117 -0.000013084 -0.000040159 7 1 -0.000023989 -0.000047771 0.000123225 8 1 0.000023834 0.000012334 -0.000039859 9 6 0.000020143 -0.000070130 -0.000092261 10 1 0.000009936 0.000023748 0.000048398 11 6 0.000018032 0.000066459 -0.000086518 12 1 0.000009647 -0.000025641 0.000045083 13 1 0.000002686 0.000045409 -0.000020658 14 1 0.000003363 -0.000041428 -0.000019914 15 6 0.000041675 0.000085020 -0.000074088 16 1 -0.000005107 0.000004548 0.000015002 17 6 0.000041641 -0.000086453 -0.000079859 18 1 -0.000005031 -0.000004865 0.000015159 19 6 -0.000011747 -0.000012586 -0.000020426 20 6 -0.000015384 0.000014282 -0.000027934 21 8 -0.000059192 -0.000114560 -0.000025794 22 8 -0.000056632 0.000114535 -0.000026352 23 8 0.000137978 0.000001144 0.000167695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167695 RMS 0.000058287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130676 RMS 0.000018137 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02128 0.00034 0.00141 0.00290 0.00359 Eigenvalues --- 0.00443 0.00562 0.00611 0.00779 0.00974 Eigenvalues --- 0.01026 0.01063 0.01236 0.01298 0.01402 Eigenvalues --- 0.01474 0.01764 0.01940 0.02095 0.02135 Eigenvalues --- 0.02186 0.02484 0.02497 0.02714 0.02732 Eigenvalues --- 0.03533 0.03601 0.04068 0.04118 0.04287 Eigenvalues --- 0.05581 0.05596 0.07292 0.07400 0.07852 Eigenvalues --- 0.07864 0.08989 0.09972 0.10166 0.10266 Eigenvalues --- 0.11816 0.14464 0.15858 0.18132 0.19531 Eigenvalues --- 0.22189 0.23530 0.23978 0.24247 0.25243 Eigenvalues --- 0.25982 0.26042 0.27856 0.27902 0.28376 Eigenvalues --- 0.29430 0.31291 0.31629 0.33886 0.34202 Eigenvalues --- 0.44798 0.83940 0.86828 Eigenvectors required to have negative eigenvalues: R7 R13 R26 R30 R11 1 -0.31451 -0.31381 -0.22587 -0.22489 -0.17553 R17 R14 R8 R5 R20 1 -0.17504 -0.15729 -0.15519 -0.13050 -0.13017 RFO step: Lambda0=1.332148024D-07 Lambda=-6.68145529D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025056 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86806 0.00001 0.00000 -0.00003 -0.00003 2.86803 R2 2.94863 -0.00004 0.00000 -0.00027 -0.00027 2.94836 R3 2.04441 -0.00009 0.00000 -0.00045 -0.00045 2.04396 R4 2.05038 -0.00003 0.00000 -0.00009 -0.00009 2.05030 R5 5.25775 0.00001 0.00000 0.00009 0.00009 5.25784 R6 5.13823 -0.00001 0.00000 0.00110 0.00110 5.13932 R7 4.21693 0.00001 0.00000 -0.00071 -0.00071 4.21622 R8 4.65028 -0.00001 0.00000 0.00001 0.00001 4.65029 R9 2.02950 0.00003 0.00000 0.00014 0.00014 2.02964 R10 2.59024 -0.00003 0.00000 0.00009 0.00009 2.59033 R11 5.23694 0.00001 0.00000 -0.00101 -0.00101 5.23593 R12 2.86807 0.00001 0.00000 -0.00004 -0.00004 2.86803 R13 4.21708 0.00001 0.00000 -0.00096 -0.00096 4.21613 R14 4.65038 -0.00001 0.00000 -0.00015 -0.00015 4.65022 R15 2.02949 0.00003 0.00000 0.00016 0.00016 2.02965 R16 2.59022 -0.00003 0.00000 0.00011 0.00011 2.59034 R17 5.23718 0.00001 0.00000 -0.00133 -0.00133 5.23585 R18 2.04440 -0.00009 0.00000 -0.00044 -0.00044 2.04396 R19 2.05039 -0.00003 0.00000 -0.00009 -0.00009 2.05030 R20 5.25779 0.00000 0.00000 0.00000 0.00000 5.25779 R21 5.13825 -0.00001 0.00000 0.00108 0.00108 5.13933 R22 5.22604 -0.00001 0.00000 0.00043 0.00043 5.22647 R23 5.22598 -0.00001 0.00000 0.00043 0.00043 5.22641 R24 2.01282 -0.00004 0.00000 -0.00012 -0.00012 2.01271 R25 2.58900 -0.00004 0.00000 0.00024 0.00024 2.58924 R26 4.93939 0.00001 0.00000 -0.00064 -0.00064 4.93876 R27 5.24477 -0.00002 0.00000 -0.00098 -0.00098 5.24379 R28 2.79835 0.00000 0.00000 -0.00009 -0.00009 2.79826 R29 2.01282 -0.00004 0.00000 -0.00010 -0.00010 2.01271 R30 4.93952 0.00001 0.00000 -0.00085 -0.00085 4.93867 R31 5.24485 -0.00002 0.00000 -0.00113 -0.00113 5.24372 R32 2.79832 0.00000 0.00000 -0.00005 -0.00005 2.79827 R33 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R34 2.63851 0.00006 0.00000 -0.00003 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0.00000 0.00008 0.00008 3.00491 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.674680D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5603 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0819 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.085 -DE/DX = 0.0 ! ! R5 R(1,9) 2.7823 -DE/DX = 0.0 ! ! R6 R(1,10) 2.719 -DE/DX = 0.0 ! ! R7 R(2,9) 2.2315 -DE/DX = 0.0 ! ! R8 R(2,10) 2.4608 -DE/DX = 0.0 ! ! R9 R(2,14) 1.074 -DE/DX = 0.0 ! ! R10 R(2,17) 1.3707 -DE/DX = 0.0 ! ! R11 R(2,20) 2.7713 -DE/DX = 0.0 ! ! R12 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R13 R(3,11) 2.2316 -DE/DX = 0.0 ! ! R14 R(3,12) 2.4609 -DE/DX = 0.0 ! ! R15 R(3,13) 1.074 -DE/DX = 0.0 ! ! R16 R(3,15) 1.3707 -DE/DX = 0.0 ! ! R17 R(3,19) 2.7714 -DE/DX = 0.0 ! ! R18 R(4,7) 1.0819 -DE/DX = -0.0001 ! ! R19 R(4,8) 1.085 -DE/DX = 0.0 ! ! R20 R(4,11) 2.7823 -DE/DX = 0.0 ! ! R21 R(4,12) 2.719 -DE/DX = 0.0 ! ! R22 R(5,9) 2.7655 -DE/DX = 0.0 ! ! R23 R(7,11) 2.7655 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R25 R(9,11) 1.37 -DE/DX = 0.0 ! ! R26 R(9,14) 2.6138 -DE/DX = 0.0 ! ! R27 R(9,17) 2.7754 -DE/DX = 0.0 ! ! R28 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R29 R(11,12) 1.0651 -DE/DX = 0.0 ! ! R30 R(11,13) 2.6139 -DE/DX = 0.0 ! ! R31 R(11,15) 2.7755 -DE/DX = 0.0 ! ! R32 R(11,19) 1.4808 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0722 -DE/DX = 0.0 ! ! R34 R(15,17) 1.3962 -DE/DX = 0.0001 ! ! R35 R(17,18) 1.0722 -DE/DX = 0.0 ! ! R36 R(19,21) 1.1918 -DE/DX = -0.0001 ! ! R37 R(19,23) 1.3941 -DE/DX = 0.0 ! ! R38 R(20,22) 1.1918 -DE/DX = -0.0001 ! ! R39 R(20,23) 1.394 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.4721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.6521 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.8356 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.0796 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.759 -DE/DX = 0.0 ! ! A6 A(4,1,9) 88.0393 -DE/DX = 0.0 ! ! A7 A(4,1,10) 101.5596 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.7689 -DE/DX = 0.0 ! ! A9 A(5,1,10) 56.5501 -DE/DX = 0.0 ! ! A10 A(6,1,9) 158.6562 -DE/DX = 0.0 ! ! A11 A(6,1,10) 149.3745 -DE/DX = 0.0 ! ! A12 A(1,2,14) 116.616 -DE/DX = 0.0 ! ! A13 A(1,2,17) 120.1355 -DE/DX = 0.0 ! ! A14 A(1,2,20) 125.9593 -DE/DX = 0.0 ! ! A15 A(10,2,14) 83.0201 -DE/DX = 0.0 ! ! A16 A(10,2,17) 123.4676 -DE/DX = 0.0 ! ! A17 A(10,2,20) 49.7803 -DE/DX = 0.0 ! ! A18 A(14,2,17) 119.1702 -DE/DX = 0.0 ! ! A19 A(14,2,20) 85.1483 -DE/DX = 0.0 ! ! A20 A(17,2,20) 79.0441 -DE/DX = 0.0 ! ! A21 A(4,3,13) 116.6162 -DE/DX = 0.0 ! ! A22 A(4,3,15) 120.1365 -DE/DX = 0.0 ! ! A23 A(4,3,19) 125.9551 -DE/DX = 0.0 ! ! A24 A(12,3,13) 83.0201 -DE/DX = 0.0 ! ! A25 A(12,3,15) 123.466 -DE/DX = 0.0 ! ! A26 A(12,3,19) 49.7777 -DE/DX = 0.0 ! ! A27 A(13,3,15) 119.1702 -DE/DX = 0.0 ! ! A28 A(13,3,19) 85.1492 -DE/DX = 0.0 ! ! A29 A(15,3,19) 79.0443 -DE/DX = 0.0 ! ! A30 A(1,4,3) 112.4724 -DE/DX = 0.0 ! ! A31 A(1,4,7) 111.0798 -DE/DX = 0.0 ! ! A32 A(1,4,8) 108.759 -DE/DX = 0.0 ! ! A33 A(1,4,11) 88.0409 -DE/DX = 0.0 ! ! A34 A(1,4,12) 101.562 -DE/DX = 0.0 ! ! A35 A(3,4,7) 110.6525 -DE/DX = 0.0 ! ! A36 A(3,4,8) 106.8353 -DE/DX = 0.0 ! ! A37 A(7,4,8) 106.7683 -DE/DX = 0.0 ! ! A38 A(7,4,12) 56.5478 -DE/DX = 0.0 ! ! A39 A(8,4,11) 158.6569 -DE/DX = 0.0 ! ! A40 A(8,4,12) 149.3717 -DE/DX = 0.0 ! ! A41 A(1,9,11) 91.9618 -DE/DX = 0.0 ! ! A42 A(1,9,14) 48.4045 -DE/DX = 0.0 ! ! A43 A(1,9,17) 53.5623 -DE/DX = 0.0 ! ! A44 A(1,9,20) 127.262 -DE/DX = 0.0 ! ! A45 A(2,9,5) 49.6233 -DE/DX = 0.0 ! ! A46 A(2,9,11) 107.6164 -DE/DX = 0.0 ! ! A47 A(5,9,10) 54.0117 -DE/DX = 0.0 ! ! A48 A(5,9,11) 100.0867 -DE/DX = 0.0 ! ! A49 A(5,9,14) 55.3188 -DE/DX = 0.0 ! ! A50 A(5,9,17) 74.8468 -DE/DX = 0.0 ! ! A51 A(5,9,20) 140.1643 -DE/DX = 0.0 ! ! A52 A(10,9,11) 126.9354 -DE/DX = 0.0 ! ! A53 A(10,9,14) 75.4397 -DE/DX = 0.0 ! ! A54 A(10,9,17) 118.4568 -DE/DX = 0.0 ! ! A55 A(10,9,20) 120.5011 -DE/DX = 0.0 ! ! A56 A(11,9,14) 131.5706 -DE/DX = 0.0 ! ! A57 A(11,9,17) 90.2721 -DE/DX = 0.0 ! ! A58 A(11,9,20) 108.1806 -DE/DX = 0.0 ! ! A59 A(14,9,17) 46.0601 -DE/DX = 0.0 ! ! A60 A(14,9,20) 84.8494 -DE/DX = 0.0 ! ! A61 A(17,9,20) 77.4874 -DE/DX = 0.0 ! ! A62 A(3,11,7) 49.6237 -DE/DX = 0.0 ! ! A63 A(3,11,9) 107.6121 -DE/DX = 0.0 ! ! A64 A(4,11,9) 91.9581 -DE/DX = 0.0 ! ! A65 A(4,11,13) 48.4037 -DE/DX = 0.0 ! ! A66 A(4,11,15) 53.5618 -DE/DX = 0.0 ! ! A67 A(4,11,19) 127.265 -DE/DX = 0.0 ! ! A68 A(7,11,9) 100.0833 -DE/DX = 0.0 ! ! A69 A(7,11,12) 54.0116 -DE/DX = 0.0 ! ! A70 A(7,11,13) 55.319 -DE/DX = 0.0 ! ! A71 A(7,11,15) 74.8465 -DE/DX = 0.0 ! ! A72 A(7,11,19) 140.1678 -DE/DX = 0.0 ! ! A73 A(9,11,12) 126.9374 -DE/DX = 0.0 ! ! A74 A(9,11,13) 131.5656 -DE/DX = 0.0 ! ! A75 A(9,11,15) 90.2688 -DE/DX = 0.0 ! ! A76 A(9,11,19) 108.1805 -DE/DX = 0.0 ! ! A77 A(12,11,13) 75.4388 -DE/DX = 0.0 ! ! A78 A(12,11,15) 118.455 -DE/DX = 0.0 ! ! A79 A(12,11,19) 120.5002 -DE/DX = 0.0 ! ! A80 A(13,11,15) 46.0588 -DE/DX = 0.0 ! ! A81 A(13,11,19) 84.8527 -DE/DX = 0.0 ! ! A82 A(15,11,19) 77.4904 -DE/DX = 0.0 ! ! A83 A(3,15,16) 120.0243 -DE/DX = 0.0 ! ! A84 A(3,15,17) 118.8883 -DE/DX = 0.0 ! ! A85 A(11,15,16) 115.5525 -DE/DX = 0.0 ! ! A86 A(11,15,17) 89.7293 -DE/DX = 0.0 ! ! A87 A(16,15,17) 119.4967 -DE/DX = 0.0 ! ! A88 A(2,17,15) 118.8879 -DE/DX = 0.0 ! ! A89 A(2,17,18) 120.0244 -DE/DX = 0.0 ! ! A90 A(9,17,15) 89.7298 -DE/DX = 0.0 ! ! A91 A(9,17,18) 115.5522 -DE/DX = 0.0 ! ! A92 A(15,17,18) 119.4967 -DE/DX = 0.0 ! ! A93 A(3,19,21) 103.3138 -DE/DX = 0.0 ! ! A94 A(3,19,23) 111.5406 -DE/DX = 0.0 ! ! A95 A(11,19,21) 131.3661 -DE/DX = 0.0 ! ! A96 A(11,19,23) 106.1003 -DE/DX = 0.0 ! ! A97 A(21,19,23) 122.5309 -DE/DX = 0.0 ! ! A98 A(2,20,22) 103.3081 -DE/DX = 0.0 ! ! A99 A(2,20,23) 111.5451 -DE/DX = 0.0 ! ! A100 A(9,20,22) 131.3654 -DE/DX = 0.0 ! ! A101 A(9,20,23) 106.1 -DE/DX = 0.0 ! ! A102 A(22,20,23) 122.532 -DE/DX = 0.0 ! ! A103 A(19,23,20) 110.7363 -DE/DX = -0.0001 ! ! D1 D(4,1,2,14) -170.5163 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 32.3699 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -66.2363 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -45.6365 -DE/DX = 0.0 ! ! D5 D(5,1,2,17) 157.2497 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 58.6435 -DE/DX = 0.0 ! ! D7 D(6,1,2,14) 70.2242 -DE/DX = 0.0 ! ! D8 D(6,1,2,17) -86.8895 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 174.5043 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0035 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.6424 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.1347 -DE/DX = 0.0 ! ! D13 D(2,1,4,11) 48.4289 -DE/DX = 0.0 ! ! D14 D(2,1,4,12) 66.2537 -DE/DX = 0.0 ! ! D15 D(5,1,4,3) -124.6485 -DE/DX = 0.0 ! ! D16 D(5,1,4,7) -0.0026 -DE/DX = 0.0 ! ! D17 D(5,1,4,8) 117.2202 -DE/DX = 0.0 ! ! D18 D(5,1,4,11) -76.2162 -DE/DX = 0.0 ! ! D19 D(5,1,4,12) -58.3913 -DE/DX = 0.0 ! ! D20 D(6,1,4,3) 118.1279 -DE/DX = 0.0 ! ! D21 D(6,1,4,7) -117.2262 -DE/DX = 0.0 ! ! D22 D(6,1,4,8) -0.0033 -DE/DX = 0.0 ! ! D23 D(6,1,4,11) 166.5602 -DE/DX = 0.0 ! ! D24 D(6,1,4,12) -175.6149 -DE/DX = 0.0 ! ! D25 D(9,1,4,3) -48.4324 -DE/DX = 0.0 ! ! D26 D(9,1,4,7) 76.2135 -DE/DX = 0.0 ! ! D27 D(9,1,4,8) -166.5636 -DE/DX = 0.0 ! ! D28 D(9,1,4,11) 0.0 -DE/DX = 0.0 ! ! D29 D(9,1,4,12) 17.8248 -DE/DX = 0.0 ! ! D30 D(10,1,4,3) -66.2581 -DE/DX = 0.0 ! ! D31 D(10,1,4,7) 58.3878 -DE/DX = 0.0 ! ! D32 D(10,1,4,8) 175.6107 -DE/DX = 0.0 ! ! D33 D(10,1,4,11) -17.8257 -DE/DX = 0.0 ! ! D34 D(10,1,4,12) -0.0009 -DE/DX = 0.0 ! ! D35 D(4,1,9,11) 0.0001 -DE/DX = 0.0 ! ! D36 D(4,1,9,14) 149.0239 -DE/DX = 0.0 ! ! D37 D(4,1,9,17) 88.8895 -DE/DX = 0.0 ! ! D38 D(4,1,9,20) 114.729 -DE/DX = 0.0 ! ! D39 D(6,1,9,11) -142.7953 -DE/DX = 0.0 ! ! D40 D(6,1,9,14) 6.2286 -DE/DX = 0.0 ! ! D41 D(6,1,9,17) -53.9058 -DE/DX = 0.0 ! ! D42 D(6,1,9,20) -28.0663 -DE/DX = 0.0 ! ! D43 D(9,2,10,1) -115.4164 -DE/DX = 0.0 ! ! D44 D(1,2,17,15) -34.4034 -DE/DX = 0.0 ! ! D45 D(1,2,17,18) 160.0451 -DE/DX = 0.0 ! ! D46 D(10,2,17,15) 67.3974 -DE/DX = 0.0 ! ! D47 D(10,2,17,18) -98.154 -DE/DX = 0.0 ! ! D48 D(14,2,17,15) 169.0617 -DE/DX = 0.0 ! ! D49 D(14,2,17,18) 3.5102 -DE/DX = 0.0 ! ! D50 D(20,2,17,15) 90.9916 -DE/DX = 0.0 ! ! D51 D(20,2,17,18) -74.5598 -DE/DX = 0.0 ! ! D52 D(1,2,20,22) -137.5039 -DE/DX = 0.0 ! ! D53 D(1,2,20,23) 89.0626 -DE/DX = 0.0 ! ! D54 D(10,2,20,22) -102.8618 -DE/DX = 0.0 ! ! D55 D(10,2,20,23) 123.7048 -DE/DX = 0.0 ! ! D56 D(14,2,20,22) -17.9069 -DE/DX = 0.0 ! ! D57 D(14,2,20,23) -151.3404 -DE/DX = 0.0 ! ! D58 D(17,2,20,22) 103.0685 -DE/DX = 0.0 ! ! D59 D(17,2,20,23) -30.365 -DE/DX = 0.0 ! ! D60 D(13,3,4,1) 170.5189 -DE/DX = 0.0 ! ! D61 D(13,3,4,7) 45.6383 -DE/DX = 0.0 ! ! D62 D(13,3,4,8) -70.2217 -DE/DX = 0.0 ! ! D63 D(15,3,4,1) -32.364 -DE/DX = 0.0 ! ! D64 D(15,3,4,7) -157.2446 -DE/DX = 0.0 ! ! D65 D(15,3,4,8) 86.8955 -DE/DX = 0.0 ! ! D66 D(19,3,4,1) 66.2403 -DE/DX = 0.0 ! ! D67 D(19,3,4,7) -58.6403 -DE/DX = 0.0 ! ! D68 D(19,3,4,8) -174.5003 -DE/DX = 0.0 ! ! D69 D(4,3,15,16) -160.0469 -DE/DX = 0.0 ! ! D70 D(4,3,15,17) 34.4002 -DE/DX = 0.0 ! ! D71 D(12,3,15,16) 98.1547 -DE/DX = 0.0 ! ! D72 D(12,3,15,17) -67.3983 -DE/DX = 0.0 ! ! D73 D(13,3,15,16) -3.5085 -DE/DX = 0.0 ! ! D74 D(13,3,15,17) -169.0614 -DE/DX = 0.0 ! ! D75 D(19,3,15,16) 74.5627 -DE/DX = 0.0 ! ! D76 D(19,3,15,17) -90.9902 -DE/DX = 0.0 ! ! D77 D(4,3,19,21) 137.5004 -DE/DX = 0.0 ! ! D78 D(4,3,19,23) -89.0662 -DE/DX = 0.0 ! ! D79 D(12,3,19,21) 102.8579 -DE/DX = 0.0 ! ! D80 D(12,3,19,23) -123.7088 -DE/DX = 0.0 ! ! D81 D(13,3,19,21) 17.9038 -DE/DX = 0.0 ! ! D82 D(13,3,19,23) 151.3371 -DE/DX = 0.0 ! ! D83 D(15,3,19,21) -103.0714 -DE/DX = 0.0 ! ! D84 D(15,3,19,23) 30.3619 -DE/DX = 0.0 ! ! D85 D(1,4,11,9) 0.0001 -DE/DX = 0.0 ! ! D86 D(1,4,11,13) -149.0212 -DE/DX = 0.0 ! ! D87 D(1,4,11,15) -88.888 -DE/DX = 0.0 ! ! D88 D(1,4,11,19) -114.7267 -DE/DX = 0.0 ! ! D89 D(8,4,11,9) 142.8044 -DE/DX = 0.0 ! ! D90 D(8,4,11,13) -6.2168 -DE/DX = 0.0 ! ! D91 D(8,4,11,15) 53.9164 -DE/DX = 0.0 ! ! D92 D(8,4,11,19) 28.0776 -DE/DX = 0.0 ! ! D93 D(11,4,12,3) -55.7572 -DE/DX = 0.0 ! ! D94 D(1,9,11,3) 29.5591 -DE/DX = 0.0 ! ! D95 D(1,9,11,4) 0.0 -DE/DX = 0.0 ! ! D96 D(1,9,11,7) -21.1043 -DE/DX = 0.0 ! ! D97 D(1,9,11,12) -73.2966 -DE/DX = 0.0 ! ! D98 D(1,9,11,13) 30.9624 -DE/DX = 0.0 ! ! D99 D(1,9,11,15) 53.548 -DE/DX = 0.0 ! ! D100 D(1,9,11,19) 130.4601 -DE/DX = 0.0 ! ! D101 D(2,9,11,3) -0.0002 -DE/DX = 0.0 ! ! D102 D(2,9,11,4) -29.5594 -DE/DX = 0.0 ! ! D103 D(2,9,11,7) -50.6636 -DE/DX = 0.0 ! ! D104 D(2,9,11,12) -102.8559 -DE/DX = 0.0 ! ! D105 D(2,9,11,13) 1.403 -DE/DX = 0.0 ! ! D106 D(2,9,11,15) 23.9887 -DE/DX = 0.0 ! ! D107 D(2,9,11,19) 100.9008 -DE/DX = 0.0 ! ! D108 D(5,9,11,3) 50.6637 -DE/DX = 0.0 ! ! D109 D(5,9,11,4) 21.1045 -DE/DX = 0.0 ! ! D110 D(5,9,11,7) 0.0002 -DE/DX = 0.0 ! ! D111 D(5,9,11,12) -52.192 -DE/DX = 0.0 ! ! D112 D(5,9,11,13) 52.0669 -DE/DX = 0.0 ! ! D113 D(5,9,11,15) 74.6526 -DE/DX = 0.0 ! ! D114 D(5,9,11,19) 151.5646 -DE/DX = 0.0 ! ! D115 D(10,9,11,3) 102.8596 -DE/DX = 0.0 ! ! D116 D(10,9,11,4) 73.3005 -DE/DX = 0.0 ! ! D117 D(10,9,11,7) 52.1962 -DE/DX = 0.0 ! ! D118 D(10,9,11,12) 0.0039 -DE/DX = 0.0 ! ! D119 D(10,9,11,13) 104.2628 -DE/DX = 0.0 ! ! D120 D(10,9,11,15) 126.8485 -DE/DX = 0.0 ! ! D121 D(10,9,11,19) -156.2394 -DE/DX = 0.0 ! ! D122 D(14,9,11,3) -1.4038 -DE/DX = 0.0 ! ! D123 D(14,9,11,4) -30.9629 -DE/DX = 0.0 ! ! D124 D(14,9,11,7) -52.0672 -DE/DX = 0.0 ! ! D125 D(14,9,11,12) -104.2595 -DE/DX = 0.0 ! ! D126 D(14,9,11,13) -0.0006 -DE/DX = 0.0 ! ! D127 D(14,9,11,15) 22.5851 -DE/DX = 0.0 ! ! D128 D(14,9,11,19) 99.4972 -DE/DX = 0.0 ! ! D129 D(17,9,11,3) -23.9895 -DE/DX = 0.0 ! ! D130 D(17,9,11,4) -53.5486 -DE/DX = 0.0 ! ! D131 D(17,9,11,7) -74.6529 -DE/DX = 0.0 ! ! D132 D(17,9,11,12) -126.8452 -DE/DX = 0.0 ! ! D133 D(17,9,11,13) -22.5862 -DE/DX = 0.0 ! ! D134 D(17,9,11,15) -0.0006 -DE/DX = 0.0 ! ! D135 D(17,9,11,19) 76.9115 -DE/DX = 0.0 ! ! D136 D(20,9,11,3) -100.8994 -DE/DX = 0.0 ! ! D137 D(20,9,11,4) -130.4586 -DE/DX = 0.0 ! ! D138 D(20,9,11,7) -151.5629 -DE/DX = 0.0 ! ! D139 D(20,9,11,12) 156.2449 -DE/DX = 0.0 ! ! D140 D(20,9,11,13) -99.4962 -DE/DX = 0.0 ! ! D141 D(20,9,11,15) -76.9105 -DE/DX = 0.0 ! ! D142 D(20,9,11,19) 0.0015 -DE/DX = 0.0 ! ! D143 D(1,9,17,15) -92.2366 -DE/DX = 0.0 ! ! D144 D(1,9,17,18) 144.8409 -DE/DX = 0.0 ! ! D145 D(5,9,17,15) -100.3781 -DE/DX = 0.0 ! ! D146 D(5,9,17,18) 136.6994 -DE/DX = 0.0 ! ! D147 D(10,9,17,15) -133.3194 -DE/DX = 0.0 ! ! D148 D(10,9,17,18) 103.7582 -DE/DX = 0.0 ! ! D149 D(11,9,17,15) 0.0011 -DE/DX = 0.0 ! ! D150 D(11,9,17,18) -122.9213 -DE/DX = 0.0 ! ! D151 D(14,9,17,15) -156.4809 -DE/DX = 0.0 ! ! D152 D(14,9,17,18) 80.5966 -DE/DX = 0.0 ! ! D153 D(20,9,17,15) 108.5767 -DE/DX = 0.0 ! ! D154 D(20,9,17,18) -14.3458 -DE/DX = 0.0 ! ! D155 D(1,9,20,22) 77.2298 -DE/DX = 0.0 ! ! D156 D(1,9,20,23) -102.1696 -DE/DX = 0.0 ! ! D157 D(5,9,20,22) 51.4377 -DE/DX = 0.0 ! ! D158 D(5,9,20,23) -127.9616 -DE/DX = 0.0 ! ! D159 D(10,9,20,22) -17.5536 -DE/DX = 0.0 ! ! D160 D(10,9,20,23) 163.0471 -DE/DX = 0.0 ! ! D161 D(11,9,20,22) -175.6061 -DE/DX = 0.0 ! ! D162 D(11,9,20,23) 4.9945 -DE/DX = 0.0 ! ! D163 D(14,9,20,22) 52.2002 -DE/DX = 0.0 ! ! D164 D(14,9,20,23) -127.1991 -DE/DX = 0.0 ! ! D165 D(17,9,20,22) 98.2794 -DE/DX = 0.0 ! ! D166 D(17,9,20,23) -81.12 -DE/DX = 0.0 ! ! D167 D(4,11,15,16) -144.841 -DE/DX = 0.0 ! ! D168 D(4,11,15,17) 92.2367 -DE/DX = 0.0 ! ! D169 D(7,11,15,16) -136.7 -DE/DX = 0.0 ! ! D170 D(7,11,15,17) 100.3778 -DE/DX = 0.0 ! ! D171 D(9,11,15,16) 122.9234 -DE/DX = 0.0 ! ! D172 D(9,11,15,17) 0.0011 -DE/DX = 0.0 ! ! D173 D(12,11,15,16) -103.757 -DE/DX = 0.0 ! ! D174 D(12,11,15,17) 133.3207 -DE/DX = 0.0 ! ! D175 D(13,11,15,16) -80.597 -DE/DX = 0.0 ! ! D176 D(13,11,15,17) 156.4807 -DE/DX = 0.0 ! ! D177 D(19,11,15,16) 14.3474 -DE/DX = 0.0 ! ! D178 D(19,11,15,17) -108.5748 -DE/DX = 0.0 ! ! D179 D(4,11,19,21) -77.2376 -DE/DX = 0.0 ! ! D180 D(4,11,19,23) 102.1635 -DE/DX = 0.0 ! ! D181 D(7,11,19,21) -51.4445 -DE/DX = 0.0 ! ! D182 D(7,11,19,23) 127.9566 -DE/DX = 0.0 ! ! D183 D(9,11,19,21) 175.6018 -DE/DX = 0.0 ! ! D184 D(9,11,19,23) -4.9971 -DE/DX = 0.0 ! ! D185 D(12,11,19,21) 17.5463 -DE/DX = 0.0 ! ! D186 D(12,11,19,23) -163.0525 -DE/DX = 0.0 ! ! D187 D(13,11,19,21) -52.2088 -DE/DX = 0.0 ! ! D188 D(13,11,19,23) 127.1924 -DE/DX = 0.0 ! ! D189 D(15,11,19,21) -98.2861 -DE/DX = 0.0 ! ! D190 D(15,11,19,23) 81.115 -DE/DX = 0.0 ! ! D191 D(3,15,17,2) 0.0009 -DE/DX = 0.0 ! ! D192 D(3,15,17,9) 46.0982 -DE/DX = 0.0 ! ! D193 D(3,15,17,18) 165.6298 -DE/DX = 0.0 ! ! D194 D(11,15,17,2) -46.0979 -DE/DX = 0.0 ! ! D195 D(11,15,17,9) -0.0006 -DE/DX = 0.0 ! ! D196 D(11,15,17,18) 119.5311 -DE/DX = 0.0 ! ! D197 D(16,15,17,2) -165.6296 -DE/DX = 0.0 ! ! D198 D(16,15,17,9) -119.5323 -DE/DX = 0.0 ! ! D199 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D200 D(3,19,23,20) 64.7852 -DE/DX = 0.0 ! ! D201 D(11,19,23,20) 8.3716 -DE/DX = 0.0 ! ! D202 D(21,19,23,20) -172.1615 -DE/DX = 0.0 ! ! D203 D(2,20,23,19) -64.7857 -DE/DX = 0.0 ! ! D204 D(9,20,23,19) -8.3706 -DE/DX = 0.0 ! ! D205 D(22,20,23,19) 172.1641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405461 -0.780240 -0.510149 2 6 0 -1.276710 -1.360379 0.322201 3 6 0 -1.276833 1.360222 0.322430 4 6 0 -2.405504 0.780110 -0.510057 5 1 0 -2.374415 -1.169283 -1.519152 6 1 0 -3.333045 -1.129219 -0.068490 7 1 0 -2.374433 1.169278 -1.519009 8 1 0 -3.333134 1.128988 -0.068411 9 6 0 0.314202 -0.684937 -1.089320 10 1 0 -0.094926 -1.324958 -1.835987 11 6 0 0.314190 0.685101 -1.089243 12 1 0 -0.094989 1.325226 -1.835790 13 1 0 -1.116496 2.419265 0.244247 14 1 0 -1.116291 -2.419402 0.243851 15 6 0 -0.833672 0.697970 1.437693 16 1 0 -0.284662 1.225847 2.192349 17 6 0 -0.833615 -0.698268 1.437585 18 1 0 -0.284555 -1.226218 2.192153 19 6 0 1.430075 1.147093 -0.232413 20 6 0 1.430082 -1.147012 -0.232504 21 8 0 1.844658 2.240110 -0.000497 22 8 0 1.844623 -2.240060 -0.000658 23 8 0 1.980567 0.000012 0.337284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517711 0.000000 3 C 2.559017 2.720601 0.000000 4 C 1.560350 2.559008 1.517716 0.000000 5 H 1.081853 2.152221 3.315797 2.195307 0.000000 6 H 1.085016 2.105845 3.252406 2.168145 1.739251 7 H 2.195308 3.315752 2.152227 1.081850 2.338561 8 H 2.168146 3.252445 2.105848 1.085018 2.881986 9 C 2.782281 2.231505 2.950781 3.143041 2.765504 10 H 2.719032 2.460822 3.642233 3.395316 2.306662 11 C 3.143100 2.950784 2.231583 2.782304 3.294262 12 H 3.395378 3.642233 2.460873 2.719043 3.393909 13 H 3.530917 3.783841 1.073960 2.217508 4.191612 14 H 2.217505 1.073965 3.783848 3.530910 2.500771 15 C 2.906839 2.382731 1.370687 2.504223 3.821447 16 H 3.978149 3.342182 2.121098 3.464052 4.886611 17 C 2.504214 1.370696 2.382729 2.906845 3.367227 18 H 3.464041 2.121106 3.342178 3.978155 4.259641 19 C 4.301521 3.731179 2.771394 3.863085 4.636318 20 C 3.863030 2.771272 3.731161 4.301459 4.016237 21 O 5.238871 4.776044 3.259171 4.522735 5.633015 22 O 4.522596 3.258957 4.775972 5.238750 4.610062 23 O 4.534775 3.529978 3.530021 4.534772 4.876421 6 7 8 9 10 6 H 0.000000 7 H 2.882018 0.000000 8 H 2.258207 1.739243 0.000000 9 C 3.813383 3.294162 4.199480 0.000000 10 H 3.694289 3.393794 4.430819 1.065141 0.000000 11 C 4.199526 2.765469 3.813411 1.370038 2.182966 12 H 4.430875 2.306629 3.694282 2.182982 2.650184 13 H 4.195549 2.500789 2.583805 3.668973 4.403428 14 H 2.583820 4.191565 4.195589 2.613814 2.562561 15 C 3.442974 3.367219 2.949819 3.100942 3.918542 16 H 4.466584 4.259639 3.796524 3.844357 4.771803 17 C 2.949768 3.821426 3.443033 2.775412 3.413895 18 H 3.796473 4.886585 4.466651 3.379283 4.033810 19 C 5.281645 4.016230 4.766065 2.309934 3.317848 20 C 4.765983 4.636230 5.281602 1.480822 2.220017 21 O 6.177832 4.610129 5.296105 3.476166 4.454293 22 O 5.295924 5.632887 6.177721 2.438397 2.822711 23 O 5.447411 4.876375 5.447438 2.298070 3.284255 11 12 13 14 15 11 C 0.000000 12 H 1.065138 0.000000 13 H 2.613883 2.562606 0.000000 14 H 3.668972 4.403430 4.838666 0.000000 15 C 2.775457 3.413912 2.113565 3.350095 0.000000 16 H 3.379331 4.033826 2.431316 4.216170 1.072181 17 C 3.100972 3.918556 3.350088 2.113577 1.396238 18 H 3.844372 4.771805 4.216160 2.431327 2.138513 19 C 1.480809 2.219993 2.886287 4.408025 2.848775 20 C 2.309947 3.317880 4.408024 2.886157 3.364238 21 O 2.438392 2.822684 2.976648 5.526118 3.408818 22 O 3.476178 4.454332 5.526076 2.976401 4.227782 23 O 2.298073 3.284262 3.931061 3.931008 3.101288 16 17 18 19 20 16 H 0.000000 17 C 2.138513 0.000000 18 H 2.452065 1.072180 0.000000 19 C 2.970858 3.364304 3.801457 0.000000 20 C 3.801410 2.848665 2.970726 2.294104 0.000000 21 O 3.220452 4.227919 4.621330 1.191785 3.420277 22 O 4.621217 3.408611 3.220201 3.420287 1.191785 23 O 3.174145 3.101271 3.174107 1.394055 1.394043 21 22 23 21 O 0.000000 22 O 4.480170 0.000000 23 O 2.269495 2.269496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377670 -0.780076 -0.523735 2 6 0 -1.254294 -1.360262 0.315824 3 6 0 -1.254235 1.360340 0.315955 4 6 0 -2.377608 0.780274 -0.523699 5 1 0 -2.340211 -1.169159 -1.532505 6 1 0 -3.308077 -1.128978 -0.087993 7 1 0 -2.340072 1.169402 -1.532446 8 1 0 -3.308014 1.129229 -0.087994 9 6 0 0.345641 -0.684978 -1.085538 10 1 0 -0.058756 -1.324998 -1.834779 11 6 0 0.345721 0.685060 -1.085510 12 1 0 -0.058641 1.325186 -1.834676 13 1 0 -1.093330 2.419368 0.238759 14 1 0 -1.093449 -2.419298 0.238537 15 6 0 -0.818246 0.698098 1.434048 16 1 0 -0.274027 1.225965 2.192173 17 6 0 -0.818282 -0.698140 1.433990 18 1 0 -0.274085 -1.226100 2.192065 19 6 0 1.456146 1.147008 -0.221592 20 6 0 1.455998 -1.147097 -0.221600 21 8 0 1.869314 2.240006 0.012926 22 8 0 1.868978 -2.240164 0.012925 23 8 0 2.002913 -0.000089 0.351649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364334 0.8947455 0.6723742 ********************************************************************** 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 -- -20.52168 -20.46636 -20.46592 -11.35045 -11.34951 Alpha occ. eigenvalues -- -11.22468 -11.22388 -11.22312 -11.22288 -11.20316 Alpha occ. eigenvalues -- -11.20281 -11.19491 -11.19452 -1.50189 -1.43501 Alpha occ. eigenvalues -- -1.38488 -1.18282 -1.11701 -1.05027 -1.04819 Alpha occ. eigenvalues -- -0.94037 -0.88083 -0.85105 -0.83646 -0.79767 Alpha occ. eigenvalues -- -0.73419 -0.69782 -0.69367 -0.68645 -0.65463 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61815 -0.61788 -0.60771 Alpha occ. eigenvalues -- -0.57944 -0.57131 -0.55916 -0.53480 -0.51226 Alpha occ. eigenvalues -- -0.50142 -0.48345 -0.46611 -0.45948 -0.43662 Alpha occ. eigenvalues -- -0.36238 -0.32440 Alpha virt. eigenvalues -- 0.07327 0.09471 0.18756 0.22028 0.23631 Alpha virt. eigenvalues -- 0.26849 0.27708 0.28219 0.31401 0.32340 Alpha virt. eigenvalues -- 0.32816 0.32986 0.36296 0.36591 0.36870 Alpha virt. eigenvalues -- 0.38870 0.41147 0.41330 0.42259 0.45858 Alpha virt. eigenvalues -- 0.47900 0.48373 0.56221 0.57574 0.64967 Alpha virt. eigenvalues -- 0.66599 0.68661 0.70571 0.84614 0.86096 Alpha virt. eigenvalues -- 0.87226 0.92480 0.93673 0.94059 0.96622 Alpha virt. eigenvalues -- 0.96728 0.99868 1.00624 1.02605 1.03183 Alpha virt. eigenvalues -- 1.05223 1.09008 1.09023 1.10974 1.13460 Alpha virt. eigenvalues -- 1.15771 1.16326 1.17325 1.20258 1.23273 Alpha virt. eigenvalues -- 1.27387 1.27413 1.27699 1.29185 1.30504 Alpha virt. eigenvalues -- 1.31571 1.34013 1.35605 1.36648 1.38072 Alpha virt. eigenvalues -- 1.39615 1.41424 1.45452 1.49114 1.52607 Alpha virt. eigenvalues -- 1.59558 1.62058 1.69674 1.73430 1.77553 Alpha virt. eigenvalues -- 1.83145 1.87394 1.91080 1.91430 1.94388 Alpha virt. eigenvalues -- 1.94507 1.99507 2.03807 2.04669 2.09422 Alpha virt. eigenvalues -- 2.14104 2.16331 2.42444 2.46440 2.52169 Alpha virt. eigenvalues -- 2.61837 3.24314 3.57036 3.76572 3.94587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441375 0.266982 -0.061986 0.231155 0.387050 0.396799 2 C 0.266982 5.483289 -0.041120 -0.061987 -0.046014 -0.051867 3 C -0.061986 -0.041120 5.483234 0.266986 0.002995 0.003452 4 C 0.231155 -0.061987 0.266986 5.441378 -0.037038 -0.042585 5 H 0.387050 -0.046014 0.002995 -0.037038 0.495955 -0.026065 6 H 0.396799 -0.051867 0.003452 -0.042585 -0.026065 0.473372 7 H -0.037038 0.002995 -0.046013 0.387048 -0.004333 0.002061 8 H -0.042585 0.003452 -0.051867 0.396798 0.002061 -0.005573 9 C -0.031917 0.047201 -0.020828 -0.005432 -0.003353 0.001582 10 H -0.001203 -0.009061 0.000753 -0.000226 0.002419 0.000019 11 C -0.005430 -0.020829 0.047202 -0.031913 0.001096 0.000032 12 H -0.000225 0.000753 -0.009058 -0.001202 -0.000145 0.000008 13 H 0.002132 0.000054 0.395534 -0.031454 -0.000045 -0.000017 14 H -0.031454 0.395531 0.000054 0.002132 -0.000993 -0.001019 15 C 0.010134 -0.108401 0.440088 -0.103350 -0.000345 0.000042 16 H 0.000025 0.002504 -0.035682 0.001772 0.000001 -0.000005 17 C -0.103354 0.440082 -0.108398 0.010133 0.003979 -0.001002 18 H 0.001772 -0.035682 0.002504 0.000025 -0.000021 -0.000041 19 C -0.000004 0.001838 -0.016271 0.000387 0.000000 0.000002 20 C 0.000388 -0.016280 0.001838 -0.000004 0.000054 -0.000021 21 O 0.000000 0.000004 -0.001869 0.000014 0.000000 0.000000 22 O 0.000014 -0.001870 0.000004 0.000000 0.000001 0.000000 23 O -0.000012 -0.000996 -0.000996 -0.000012 0.000000 0.000000 7 8 9 10 11 12 1 C -0.037038 -0.042585 -0.031917 -0.001203 -0.005430 -0.000225 2 C 0.002995 0.003452 0.047201 -0.009061 -0.020829 0.000753 3 C -0.046013 -0.051867 -0.020828 0.000753 0.047202 -0.009058 4 C 0.387048 0.396798 -0.005432 -0.000226 -0.031913 -0.001202 5 H -0.004333 0.002061 -0.003353 0.002419 0.001096 -0.000145 6 H 0.002061 -0.005573 0.001582 0.000019 0.000032 0.000008 7 H 0.495955 -0.026066 0.001096 -0.000145 -0.003354 0.002419 8 H -0.026066 0.473373 0.000032 0.000008 0.001582 0.000019 9 C 0.001096 0.000032 6.010834 0.388018 0.178057 -0.024394 10 H -0.000145 0.000008 0.388018 0.374452 -0.024397 -0.000081 11 C -0.003354 0.001582 0.178057 -0.024397 6.010813 0.388017 12 H 0.002419 0.000019 -0.024394 -0.000081 0.388017 0.374452 13 H -0.000993 -0.001018 0.000591 -0.000007 -0.011932 -0.000102 14 H -0.000045 -0.000017 -0.011935 -0.000102 0.000592 -0.000007 15 C 0.003979 -0.001001 -0.030356 0.000050 -0.016583 0.000212 16 H -0.000021 -0.000041 -0.000164 0.000000 0.000982 -0.000006 17 C -0.000345 0.000041 -0.016588 0.000212 -0.030356 0.000050 18 H 0.000001 -0.000005 0.000982 -0.000006 -0.000164 0.000000 19 C 0.000054 -0.000021 -0.071541 0.002091 0.140889 -0.022221 20 C 0.000000 0.000002 0.140894 -0.022219 -0.071541 0.002091 21 O 0.000001 0.000000 0.003743 -0.000002 -0.083293 -0.000964 22 O 0.000000 0.000000 -0.083294 -0.000964 0.003743 -0.000002 23 O 0.000000 0.000000 -0.106713 0.001389 -0.106710 0.001389 13 14 15 16 17 18 1 C 0.002132 -0.031454 0.010134 0.000025 -0.103354 0.001772 2 C 0.000054 0.395531 -0.108401 0.002504 0.440082 -0.035682 3 C 0.395534 0.000054 0.440088 -0.035682 -0.108398 0.002504 4 C -0.031454 0.002132 -0.103350 0.001772 0.010133 0.000025 5 H -0.000045 -0.000993 -0.000345 0.000001 0.003979 -0.000021 6 H -0.000017 -0.001019 0.000042 -0.000005 -0.001002 -0.000041 7 H -0.000993 -0.000045 0.003979 -0.000021 -0.000345 0.000001 8 H -0.001018 -0.000017 -0.001001 -0.000041 0.000041 -0.000005 9 C 0.000591 -0.011935 -0.030356 -0.000164 -0.016588 0.000982 10 H -0.000007 -0.000102 0.000050 0.000000 0.000212 -0.000006 11 C -0.011932 0.000592 -0.016583 0.000982 -0.030356 -0.000164 12 H -0.000102 -0.000007 0.000212 -0.000006 0.000050 0.000000 13 H 0.412471 0.000001 -0.037552 -0.001860 0.003348 -0.000031 14 H 0.000001 0.412469 0.003348 -0.000031 -0.037551 -0.001860 15 C -0.037552 0.003348 5.308751 0.401373 0.407112 -0.032220 16 H -0.001860 -0.000031 0.401373 0.395748 -0.032219 -0.001394 17 C 0.003348 -0.037551 0.407112 -0.032219 5.308764 0.401372 18 H -0.000031 -0.001860 -0.032220 -0.001394 0.401372 0.395744 19 C 0.001453 -0.000045 -0.021787 0.000659 0.002634 0.000057 20 C -0.000045 0.001453 0.002634 0.000057 -0.021795 0.000660 21 O 0.002102 0.000000 -0.001941 0.000294 0.000119 0.000000 22 O 0.000000 0.002104 0.000119 0.000000 -0.001943 0.000294 23 O 0.000036 0.000036 0.002767 -0.000207 0.002767 -0.000207 19 20 21 22 23 1 C -0.000004 0.000388 0.000000 0.000014 -0.000012 2 C 0.001838 -0.016280 0.000004 -0.001870 -0.000996 3 C -0.016271 0.001838 -0.001869 0.000004 -0.000996 4 C 0.000387 -0.000004 0.000014 0.000000 -0.000012 5 H 0.000000 0.000054 0.000000 0.000001 0.000000 6 H 0.000002 -0.000021 0.000000 0.000000 0.000000 7 H 0.000054 0.000000 0.000001 0.000000 0.000000 8 H -0.000021 0.000002 0.000000 0.000000 0.000000 9 C -0.071541 0.140894 0.003743 -0.083294 -0.106713 10 H 0.002091 -0.022219 -0.000002 -0.000964 0.001389 11 C 0.140889 -0.071541 -0.083293 0.003743 -0.106710 12 H -0.022221 0.002091 -0.000964 -0.000002 0.001389 13 H 0.001453 -0.000045 0.002102 0.000000 0.000036 14 H -0.000045 0.001453 0.000000 0.002104 0.000036 15 C -0.021787 0.002634 -0.001941 0.000119 0.002767 16 H 0.000659 0.000057 0.000294 0.000000 -0.000207 17 C 0.002634 -0.021795 0.000119 -0.001943 0.002767 18 H 0.000057 0.000660 0.000000 0.000294 -0.000207 19 C 4.383912 -0.082669 0.576619 -0.001262 0.189915 20 C -0.082669 4.383903 -0.001262 0.576615 0.189915 21 O 0.576619 -0.001262 8.141999 -0.000001 -0.045222 22 O -0.001262 0.576615 -0.000001 8.142010 -0.045221 23 O 0.189915 0.189915 -0.045222 -0.045221 8.630756 Mulliken atomic charges: 1 1 C -0.422617 2 C -0.250577 3 C -0.250554 4 C -0.422625 5 H 0.222743 6 H 0.250826 7 H 0.222745 8 H 0.250826 9 C -0.366515 10 H 0.289002 11 C -0.366503 12 H 0.289000 13 H 0.267334 14 H 0.267338 15 C -0.227071 16 H 0.268214 17 C -0.227063 18 H 0.268217 19 C 0.915309 20 C 0.915330 21 O -0.590341 22 O -0.590347 23 O -0.712674 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050953 2 C 0.016762 3 C 0.016780 4 C 0.050945 9 C -0.077513 11 C -0.077503 15 C 0.041144 17 C 0.041155 19 C 0.915309 20 C 0.915330 21 O -0.590341 22 O -0.590347 23 O -0.712674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3189 Y= 0.0004 Z= -2.2663 Tot= 6.7130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1222 YY= -85.0874 ZZ= -71.4823 XY= -0.0006 XZ= -0.5018 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5582 YY= -4.5234 ZZ= 9.0816 XY= -0.0006 XZ= -0.5018 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1158 YYY= 0.0052 ZZZ= 0.4139 XYY= -31.8063 XXY= -0.0038 XXZ= -12.6592 XZZ= 9.4500 YZZ= -0.0005 YYZ= -2.8934 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.0672 YYYY= -860.9786 ZZZZ= -368.4508 XXXY= -0.0132 XXXZ= -4.7181 YYYX= 0.0017 YYYZ= 0.0000 ZZZX= 24.6872 ZZZY= -0.0001 XXYY= -394.6506 XXZZ= -276.9222 YYZZ= -179.8085 XXYZ= 0.0007 YYXZ= 2.2928 ZZXY= 0.0012 N-N= 8.246216222100D+02 E-N=-3.066393153526D+03 KE= 6.044472541249D+02 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\01-Nov-2012\0\ \# opt=(calcfc,ts,modredundant,noeigen) freq rhf/3-21g\\ENDO Frozen\\0 ,1\C,-2.4054613867,-0.7802396491,-0.5101491761\C,-1.2767104877,-1.3603 790466,0.3222006865\C,-1.2768333086,1.3602223837,0.3224300256\C,-2.405 5037863,0.7801102982,-0.5100573612\H,-2.374415361,-1.1692833672,-1.519 1522682\H,-3.3330447522,-1.1292193781,-0.0684902607\H,-2.3744331577,1. 1692777405,-1.5190090333\H,-3.333133515,1.1289875199,-0.0684105805\C,0 .3142020265,-0.6849370178,-1.0893198004\H,-0.0949263766,-1.3249577062, -1.8359874862\C,0.3141897735,0.6851011857,-1.0892431886\H,-0.094989105 4,1.3252259594,-1.8357898514\H,-1.1164963459,2.4192645235,0.2442471817 \H,-1.1162908442,-2.4194015798,0.2438511118\C,-0.8336723106,0.69796997 36,1.437693427\H,-0.2846617196,1.2258469131,2.1923491694\C,-0.83361535 66,-0.6982684425,1.4375852004\H,-0.2845547667,-1.2262181759,2.19215271 06\C,1.4300749988,1.1470926174,-0.2324127262\C,1.4300817908,-1.1470117 64,-0.2325036198\O,1.8446581025,2.2401102923,-0.0004972329\O,1.8446233 963,-2.2400601003,-0.0006581402\O,1.9805668723,0.0000122999,0.33728439 28\\Version=EM64L-G09RevC.01\State=1-A\HF=-605.610368\RMSD=5.739e-09\R MSF=5.829e-05\Dipole=-2.4916803,0.0000141,-0.8757449\Quadrupole=-3.393 2842,-3.3630456,6.7563298,-0.0004729,-0.3083201,-0.000247\PG=C01 [X(C1 0H10O3)]\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 6 minutes 37.5 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 11:57:42 2012. 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 ----------- ENDO Frozen ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4054613867,-0.7802396491,-0.5101491761 C,0,-1.2767104877,-1.3603790466,0.3222006865 C,0,-1.2768333086,1.3602223837,0.3224300256 C,0,-2.4055037863,0.7801102982,-0.5100573612 H,0,-2.374415361,-1.1692833672,-1.5191522682 H,0,-3.3330447522,-1.1292193781,-0.0684902607 H,0,-2.3744331577,1.1692777405,-1.5190090333 H,0,-3.333133515,1.1289875199,-0.0684105805 C,0,0.3142020265,-0.6849370178,-1.0893198004 H,0,-0.0949263766,-1.3249577062,-1.8359874862 C,0,0.3141897735,0.6851011857,-1.0892431886 H,0,-0.0949891054,1.3252259594,-1.8357898514 H,0,-1.1164963459,2.4192645235,0.2442471817 H,0,-1.1162908442,-2.4194015798,0.2438511118 C,0,-0.8336723106,0.6979699736,1.437693427 H,0,-0.2846617196,1.2258469131,2.1923491694 C,0,-0.8336153566,-0.6982684425,1.4375852004 H,0,-0.2845547667,-1.2262181759,2.1921527106 C,0,1.4300749988,1.1470926174,-0.2324127262 C,0,1.4300817908,-1.147011764,-0.2325036198 O,0,1.8446581025,2.2401102923,-0.0004972329 O,0,1.8446233963,-2.2400601003,-0.0006581402 O,0,1.9805668723,0.0000122999,0.3372843928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5603 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.085 calculate D2E/DX2 analytically ! ! R5 R(1,9) 2.7823 calculate D2E/DX2 analytically ! ! R6 R(1,10) 2.719 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.2315 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.4608 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.074 calculate D2E/DX2 analytically ! ! R10 R(2,17) 1.3707 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.7713 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(3,11) 2.2316 calculate D2E/DX2 analytically ! ! R14 R(3,12) 2.4609 calculate D2E/DX2 analytically ! ! R15 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R16 R(3,15) 1.3707 calculate D2E/DX2 analytically ! ! R17 R(3,19) 2.7714 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.085 calculate D2E/DX2 analytically ! ! R20 R(4,11) 2.7823 calculate D2E/DX2 analytically ! ! R21 R(4,12) 2.719 calculate D2E/DX2 analytically ! ! R22 R(5,9) 2.7655 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.7655 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0651 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.37 calculate D2E/DX2 analytically ! ! R26 R(9,14) 2.6138 calculate D2E/DX2 analytically ! ! R27 R(9,17) 2.7754 calculate D2E/DX2 analytically ! ! R28 R(9,20) 1.4808 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.0651 calculate D2E/DX2 analytically ! ! R30 R(11,13) 2.6139 calculate D2E/DX2 analytically ! ! R31 R(11,15) 2.7755 calculate D2E/DX2 analytically ! ! R32 R(11,19) 1.4808 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0722 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.3962 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.0722 calculate D2E/DX2 analytically ! ! R36 R(19,21) 1.1918 calculate D2E/DX2 analytically ! ! R37 R(19,23) 1.3941 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.1918 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.394 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.4721 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.6521 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.8356 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.0796 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.759 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 88.0393 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 101.5596 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 106.7689 calculate D2E/DX2 analytically ! ! A9 A(5,1,10) 56.5501 calculate D2E/DX2 analytically ! ! A10 A(6,1,9) 158.6562 calculate D2E/DX2 analytically ! ! A11 A(6,1,10) 149.3745 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 116.616 calculate D2E/DX2 analytically ! ! A13 A(1,2,17) 120.1355 calculate D2E/DX2 analytically ! ! A14 A(1,2,20) 125.9593 calculate D2E/DX2 analytically ! ! A15 A(10,2,14) 83.0201 calculate D2E/DX2 analytically ! ! A16 A(10,2,17) 123.4676 calculate D2E/DX2 analytically ! ! A17 A(10,2,20) 49.7803 calculate D2E/DX2 analytically ! ! A18 A(14,2,17) 119.1702 calculate D2E/DX2 analytically ! ! A19 A(14,2,20) 85.1483 calculate D2E/DX2 analytically ! ! A20 A(17,2,20) 79.0441 calculate D2E/DX2 analytically ! ! A21 A(4,3,13) 116.6162 calculate D2E/DX2 analytically ! ! A22 A(4,3,15) 120.1365 calculate D2E/DX2 analytically ! ! A23 A(4,3,19) 125.9551 calculate D2E/DX2 analytically ! ! A24 A(12,3,13) 83.0201 calculate D2E/DX2 analytically ! ! A25 A(12,3,15) 123.466 calculate D2E/DX2 analytically ! ! A26 A(12,3,19) 49.7777 calculate D2E/DX2 analytically ! ! A27 A(13,3,15) 119.1702 calculate D2E/DX2 analytically ! ! A28 A(13,3,19) 85.1492 calculate D2E/DX2 analytically ! ! A29 A(15,3,19) 79.0443 calculate D2E/DX2 analytically ! ! A30 A(1,4,3) 112.4724 calculate D2E/DX2 analytically ! ! A31 A(1,4,7) 111.0798 calculate D2E/DX2 analytically ! ! A32 A(1,4,8) 108.759 calculate D2E/DX2 analytically ! ! A33 A(1,4,11) 88.0409 calculate D2E/DX2 analytically ! ! A34 A(1,4,12) 101.562 calculate D2E/DX2 analytically ! ! A35 A(3,4,7) 110.6525 calculate D2E/DX2 analytically ! ! A36 A(3,4,8) 106.8353 calculate D2E/DX2 analytically ! ! A37 A(7,4,8) 106.7683 calculate D2E/DX2 analytically ! ! A38 A(7,4,12) 56.5478 calculate D2E/DX2 analytically ! ! A39 A(8,4,11) 158.6569 calculate D2E/DX2 analytically ! ! A40 A(8,4,12) 149.3717 calculate D2E/DX2 analytically ! ! A41 A(1,9,11) 91.9618 calculate D2E/DX2 analytically ! ! A42 A(1,9,14) 48.4045 calculate D2E/DX2 analytically ! ! A43 A(1,9,17) 53.5623 calculate D2E/DX2 analytically ! ! A44 A(1,9,20) 127.262 calculate D2E/DX2 analytically ! ! A45 A(2,9,5) 49.6233 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 107.6164 calculate D2E/DX2 analytically ! ! A47 A(5,9,10) 54.0117 calculate D2E/DX2 analytically ! ! A48 A(5,9,11) 100.0867 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 55.3188 calculate D2E/DX2 analytically ! ! A50 A(5,9,17) 74.8468 calculate D2E/DX2 analytically ! ! A51 A(5,9,20) 140.1643 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 126.9354 calculate D2E/DX2 analytically ! ! A53 A(10,9,14) 75.4397 calculate D2E/DX2 analytically ! ! A54 A(10,9,17) 118.4568 calculate D2E/DX2 analytically ! ! A55 A(10,9,20) 120.5011 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 131.5706 calculate D2E/DX2 analytically ! ! A57 A(11,9,17) 90.2721 calculate D2E/DX2 analytically ! ! A58 A(11,9,20) 108.1806 calculate D2E/DX2 analytically ! ! A59 A(14,9,17) 46.0601 calculate D2E/DX2 analytically ! ! A60 A(14,9,20) 84.8494 calculate D2E/DX2 analytically ! ! A61 A(17,9,20) 77.4874 calculate D2E/DX2 analytically ! ! A62 A(3,11,7) 49.6237 calculate D2E/DX2 analytically ! ! A63 A(3,11,9) 107.6121 calculate D2E/DX2 analytically ! ! A64 A(4,11,9) 91.9581 calculate D2E/DX2 analytically ! ! A65 A(4,11,13) 48.4037 calculate D2E/DX2 analytically ! ! A66 A(4,11,15) 53.5618 calculate D2E/DX2 analytically ! ! A67 A(4,11,19) 127.265 calculate D2E/DX2 analytically ! ! A68 A(7,11,9) 100.0833 calculate D2E/DX2 analytically ! ! A69 A(7,11,12) 54.0116 calculate D2E/DX2 analytically ! ! A70 A(7,11,13) 55.319 calculate D2E/DX2 analytically ! ! A71 A(7,11,15) 74.8465 calculate D2E/DX2 analytically ! ! A72 A(7,11,19) 140.1678 calculate D2E/DX2 analytically ! ! A73 A(9,11,12) 126.9374 calculate D2E/DX2 analytically ! ! A74 A(9,11,13) 131.5656 calculate D2E/DX2 analytically ! ! A75 A(9,11,15) 90.2688 calculate D2E/DX2 analytically ! ! A76 A(9,11,19) 108.1805 calculate D2E/DX2 analytically ! ! A77 A(12,11,13) 75.4388 calculate D2E/DX2 analytically ! ! A78 A(12,11,15) 118.455 calculate D2E/DX2 analytically ! ! A79 A(12,11,19) 120.5002 calculate D2E/DX2 analytically ! ! A80 A(13,11,15) 46.0588 calculate D2E/DX2 analytically ! ! A81 A(13,11,19) 84.8527 calculate D2E/DX2 analytically ! ! A82 A(15,11,19) 77.4904 calculate D2E/DX2 analytically ! ! A83 A(3,15,16) 120.0243 calculate D2E/DX2 analytically ! ! A84 A(3,15,17) 118.8883 calculate D2E/DX2 analytically ! ! A85 A(11,15,16) 115.5525 calculate D2E/DX2 analytically ! ! A86 A(11,15,17) 89.7293 calculate D2E/DX2 analytically ! ! A87 A(16,15,17) 119.4967 calculate D2E/DX2 analytically ! ! A88 A(2,17,15) 118.8879 calculate D2E/DX2 analytically ! ! A89 A(2,17,18) 120.0244 calculate D2E/DX2 analytically ! ! A90 A(9,17,15) 89.7298 calculate D2E/DX2 analytically ! ! A91 A(9,17,18) 115.5522 calculate D2E/DX2 analytically ! ! A92 A(15,17,18) 119.4967 calculate D2E/DX2 analytically ! ! A93 A(3,19,21) 103.3138 calculate D2E/DX2 analytically ! ! A94 A(3,19,23) 111.5406 calculate D2E/DX2 analytically ! ! A95 A(11,19,21) 131.3661 calculate D2E/DX2 analytically ! ! A96 A(11,19,23) 106.1003 calculate D2E/DX2 analytically ! ! A97 A(21,19,23) 122.5309 calculate D2E/DX2 analytically ! ! A98 A(2,20,22) 103.3081 calculate D2E/DX2 analytically ! ! A99 A(2,20,23) 111.5451 calculate D2E/DX2 analytically ! ! A100 A(9,20,22) 131.3654 calculate D2E/DX2 analytically ! ! A101 A(9,20,23) 106.1 calculate D2E/DX2 analytically ! ! A102 A(22,20,23) 122.532 calculate D2E/DX2 analytically ! ! A103 A(19,23,20) 110.7363 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,14) -170.5163 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 32.3699 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -66.2363 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -45.6365 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,17) 157.2497 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 58.6435 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,14) 70.2242 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,17) -86.8895 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 174.5043 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0035 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.6424 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -118.1347 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,11) 48.4289 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,12) 66.2537 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,3) -124.6485 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,7) -0.0026 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,8) 117.2202 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,11) -76.2162 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,12) -58.3913 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,3) 118.1279 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,7) -117.2262 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,8) -0.0033 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,11) 166.5602 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,12) -175.6149 calculate D2E/DX2 analytically ! ! D25 D(9,1,4,3) -48.4324 calculate D2E/DX2 analytically ! ! D26 D(9,1,4,7) 76.2135 calculate D2E/DX2 analytically ! ! D27 D(9,1,4,8) -166.5636 calculate D2E/DX2 analytically ! ! D28 D(9,1,4,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(9,1,4,12) 17.8248 calculate D2E/DX2 analytically ! ! D30 D(10,1,4,3) -66.2581 calculate D2E/DX2 analytically ! ! D31 D(10,1,4,7) 58.3878 calculate D2E/DX2 analytically ! ! D32 D(10,1,4,8) 175.6107 calculate D2E/DX2 analytically ! ! D33 D(10,1,4,11) -17.8257 calculate D2E/DX2 analytically ! ! D34 D(10,1,4,12) -0.0009 calculate D2E/DX2 analytically ! ! D35 D(4,1,9,11) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(4,1,9,14) 149.0239 calculate D2E/DX2 analytically ! ! D37 D(4,1,9,17) 88.8895 calculate D2E/DX2 analytically ! ! D38 D(4,1,9,20) 114.729 calculate D2E/DX2 analytically ! ! D39 D(6,1,9,11) -142.7953 calculate D2E/DX2 analytically ! ! D40 D(6,1,9,14) 6.2286 calculate D2E/DX2 analytically ! ! D41 D(6,1,9,17) -53.9058 calculate D2E/DX2 analytically ! ! D42 D(6,1,9,20) -28.0663 calculate D2E/DX2 analytically ! ! D43 D(9,2,10,1) -115.4164 calculate D2E/DX2 analytically ! ! D44 D(1,2,17,15) -34.4034 calculate D2E/DX2 analytically ! ! D45 D(1,2,17,18) 160.0451 calculate D2E/DX2 analytically ! ! D46 D(10,2,17,15) 67.3974 calculate D2E/DX2 analytically ! ! D47 D(10,2,17,18) -98.154 calculate D2E/DX2 analytically ! ! D48 D(14,2,17,15) 169.0617 calculate D2E/DX2 analytically ! ! D49 D(14,2,17,18) 3.5102 calculate D2E/DX2 analytically ! ! D50 D(20,2,17,15) 90.9916 calculate D2E/DX2 analytically ! ! D51 D(20,2,17,18) -74.5598 calculate D2E/DX2 analytically ! ! D52 D(1,2,20,22) -137.5039 calculate D2E/DX2 analytically ! ! D53 D(1,2,20,23) 89.0626 calculate D2E/DX2 analytically ! ! D54 D(10,2,20,22) -102.8618 calculate D2E/DX2 analytically ! ! D55 D(10,2,20,23) 123.7048 calculate D2E/DX2 analytically ! ! D56 D(14,2,20,22) -17.9069 calculate D2E/DX2 analytically ! ! D57 D(14,2,20,23) -151.3404 calculate D2E/DX2 analytically ! ! D58 D(17,2,20,22) 103.0685 calculate D2E/DX2 analytically ! ! D59 D(17,2,20,23) -30.365 calculate D2E/DX2 analytically ! ! D60 D(13,3,4,1) 170.5189 calculate D2E/DX2 analytically ! ! D61 D(13,3,4,7) 45.6383 calculate D2E/DX2 analytically ! ! D62 D(13,3,4,8) -70.2217 calculate D2E/DX2 analytically ! ! D63 D(15,3,4,1) -32.364 calculate D2E/DX2 analytically ! ! D64 D(15,3,4,7) -157.2446 calculate D2E/DX2 analytically ! ! D65 D(15,3,4,8) 86.8955 calculate D2E/DX2 analytically ! ! D66 D(19,3,4,1) 66.2403 calculate D2E/DX2 analytically ! ! D67 D(19,3,4,7) -58.6403 calculate D2E/DX2 analytically ! ! D68 D(19,3,4,8) -174.5003 calculate D2E/DX2 analytically ! ! D69 D(4,3,15,16) -160.0469 calculate D2E/DX2 analytically ! ! D70 D(4,3,15,17) 34.4002 calculate D2E/DX2 analytically ! ! D71 D(12,3,15,16) 98.1547 calculate D2E/DX2 analytically ! ! D72 D(12,3,15,17) -67.3983 calculate D2E/DX2 analytically ! ! D73 D(13,3,15,16) -3.5085 calculate D2E/DX2 analytically ! ! D74 D(13,3,15,17) -169.0614 calculate D2E/DX2 analytically ! ! D75 D(19,3,15,16) 74.5627 calculate D2E/DX2 analytically ! ! D76 D(19,3,15,17) -90.9902 calculate D2E/DX2 analytically ! ! D77 D(4,3,19,21) 137.5004 calculate D2E/DX2 analytically ! ! D78 D(4,3,19,23) -89.0662 calculate D2E/DX2 analytically ! ! D79 D(12,3,19,21) 102.8579 calculate D2E/DX2 analytically ! ! D80 D(12,3,19,23) -123.7088 calculate D2E/DX2 analytically ! ! D81 D(13,3,19,21) 17.9038 calculate D2E/DX2 analytically ! ! D82 D(13,3,19,23) 151.3371 calculate D2E/DX2 analytically ! ! D83 D(15,3,19,21) -103.0714 calculate D2E/DX2 analytically ! ! D84 D(15,3,19,23) 30.3619 calculate D2E/DX2 analytically ! ! D85 D(1,4,11,9) 0.0001 calculate D2E/DX2 analytically ! ! D86 D(1,4,11,13) -149.0212 calculate D2E/DX2 analytically ! ! D87 D(1,4,11,15) -88.888 calculate D2E/DX2 analytically ! ! D88 D(1,4,11,19) -114.7267 calculate D2E/DX2 analytically ! ! D89 D(8,4,11,9) 142.8044 calculate D2E/DX2 analytically ! ! D90 D(8,4,11,13) -6.2168 calculate D2E/DX2 analytically ! ! D91 D(8,4,11,15) 53.9164 calculate D2E/DX2 analytically ! ! D92 D(8,4,11,19) 28.0776 calculate D2E/DX2 analytically ! ! D93 D(11,4,12,3) -55.7572 calculate D2E/DX2 analytically ! ! D94 D(1,9,11,3) 29.5591 calculate D2E/DX2 analytically ! ! D95 D(1,9,11,4) 0.0 calculate D2E/DX2 analytically ! ! D96 D(1,9,11,7) -21.1043 calculate D2E/DX2 analytically ! ! D97 D(1,9,11,12) -73.2966 calculate D2E/DX2 analytically ! ! D98 D(1,9,11,13) 30.9624 calculate D2E/DX2 analytically ! ! D99 D(1,9,11,15) 53.548 calculate D2E/DX2 analytically ! ! D100 D(1,9,11,19) 130.4601 calculate D2E/DX2 analytically ! ! D101 D(2,9,11,3) -0.0002 calculate D2E/DX2 analytically ! ! D102 D(2,9,11,4) -29.5594 calculate D2E/DX2 analytically ! ! D103 D(2,9,11,7) -50.6636 calculate D2E/DX2 analytically ! ! D104 D(2,9,11,12) -102.8559 calculate D2E/DX2 analytically ! ! D105 D(2,9,11,13) 1.403 calculate D2E/DX2 analytically ! ! D106 D(2,9,11,15) 23.9887 calculate D2E/DX2 analytically ! ! D107 D(2,9,11,19) 100.9008 calculate D2E/DX2 analytically ! ! D108 D(5,9,11,3) 50.6637 calculate D2E/DX2 analytically ! ! D109 D(5,9,11,4) 21.1045 calculate D2E/DX2 analytically ! ! D110 D(5,9,11,7) 0.0002 calculate D2E/DX2 analytically ! ! D111 D(5,9,11,12) -52.192 calculate D2E/DX2 analytically ! ! D112 D(5,9,11,13) 52.0669 calculate D2E/DX2 analytically ! ! D113 D(5,9,11,15) 74.6526 calculate D2E/DX2 analytically ! ! D114 D(5,9,11,19) 151.5646 calculate D2E/DX2 analytically ! ! D115 D(10,9,11,3) 102.8596 calculate D2E/DX2 analytically ! ! D116 D(10,9,11,4) 73.3005 calculate D2E/DX2 analytically ! ! D117 D(10,9,11,7) 52.1962 calculate D2E/DX2 analytically ! ! D118 D(10,9,11,12) 0.0039 calculate D2E/DX2 analytically ! ! D119 D(10,9,11,13) 104.2628 calculate D2E/DX2 analytically ! ! D120 D(10,9,11,15) 126.8485 calculate D2E/DX2 analytically ! ! D121 D(10,9,11,19) -156.2394 calculate D2E/DX2 analytically ! ! D122 D(14,9,11,3) -1.4038 calculate D2E/DX2 analytically ! ! D123 D(14,9,11,4) -30.9629 calculate D2E/DX2 analytically ! ! D124 D(14,9,11,7) -52.0672 calculate D2E/DX2 analytically ! ! D125 D(14,9,11,12) -104.2595 calculate D2E/DX2 analytically ! ! D126 D(14,9,11,13) -0.0006 calculate D2E/DX2 analytically ! ! D127 D(14,9,11,15) 22.5851 calculate D2E/DX2 analytically ! ! D128 D(14,9,11,19) 99.4972 calculate D2E/DX2 analytically ! ! D129 D(17,9,11,3) -23.9895 calculate D2E/DX2 analytically ! ! D130 D(17,9,11,4) -53.5486 calculate D2E/DX2 analytically ! ! D131 D(17,9,11,7) -74.6529 calculate D2E/DX2 analytically ! ! D132 D(17,9,11,12) -126.8452 calculate D2E/DX2 analytically ! ! D133 D(17,9,11,13) -22.5862 calculate D2E/DX2 analytically ! ! D134 D(17,9,11,15) -0.0006 calculate D2E/DX2 analytically ! ! D135 D(17,9,11,19) 76.9115 calculate D2E/DX2 analytically ! ! D136 D(20,9,11,3) -100.8994 calculate D2E/DX2 analytically ! ! D137 D(20,9,11,4) -130.4586 calculate D2E/DX2 analytically ! ! D138 D(20,9,11,7) -151.5629 calculate D2E/DX2 analytically ! ! D139 D(20,9,11,12) 156.2449 calculate D2E/DX2 analytically ! ! D140 D(20,9,11,13) -99.4962 calculate D2E/DX2 analytically ! ! D141 D(20,9,11,15) -76.9105 calculate D2E/DX2 analytically ! ! D142 D(20,9,11,19) 0.0015 calculate D2E/DX2 analytically ! ! D143 D(1,9,17,15) -92.2366 calculate D2E/DX2 analytically ! ! D144 D(1,9,17,18) 144.8409 calculate D2E/DX2 analytically ! ! D145 D(5,9,17,15) -100.3781 calculate D2E/DX2 analytically ! ! D146 D(5,9,17,18) 136.6994 calculate D2E/DX2 analytically ! ! D147 D(10,9,17,15) -133.3194 calculate D2E/DX2 analytically ! ! D148 D(10,9,17,18) 103.7582 calculate D2E/DX2 analytically ! ! D149 D(11,9,17,15) 0.0011 calculate D2E/DX2 analytically ! ! D150 D(11,9,17,18) -122.9213 calculate D2E/DX2 analytically ! ! D151 D(14,9,17,15) -156.4809 calculate D2E/DX2 analytically ! ! D152 D(14,9,17,18) 80.5966 calculate D2E/DX2 analytically ! ! D153 D(20,9,17,15) 108.5767 calculate D2E/DX2 analytically ! ! D154 D(20,9,17,18) -14.3458 calculate D2E/DX2 analytically ! ! D155 D(1,9,20,22) 77.2298 calculate D2E/DX2 analytically ! ! D156 D(1,9,20,23) -102.1696 calculate D2E/DX2 analytically ! ! D157 D(5,9,20,22) 51.4377 calculate D2E/DX2 analytically ! ! D158 D(5,9,20,23) -127.9616 calculate D2E/DX2 analytically ! ! D159 D(10,9,20,22) -17.5536 calculate D2E/DX2 analytically ! ! D160 D(10,9,20,23) 163.0471 calculate D2E/DX2 analytically ! ! D161 D(11,9,20,22) -175.6061 calculate D2E/DX2 analytically ! ! D162 D(11,9,20,23) 4.9945 calculate D2E/DX2 analytically ! ! D163 D(14,9,20,22) 52.2002 calculate D2E/DX2 analytically ! ! D164 D(14,9,20,23) -127.1991 calculate D2E/DX2 analytically ! ! D165 D(17,9,20,22) 98.2794 calculate D2E/DX2 analytically ! ! D166 D(17,9,20,23) -81.12 calculate D2E/DX2 analytically ! ! D167 D(4,11,15,16) -144.841 calculate D2E/DX2 analytically ! ! D168 D(4,11,15,17) 92.2367 calculate D2E/DX2 analytically ! ! D169 D(7,11,15,16) -136.7 calculate D2E/DX2 analytically ! ! D170 D(7,11,15,17) 100.3778 calculate D2E/DX2 analytically ! ! D171 D(9,11,15,16) 122.9234 calculate D2E/DX2 analytically ! ! D172 D(9,11,15,17) 0.0011 calculate D2E/DX2 analytically ! ! D173 D(12,11,15,16) -103.757 calculate D2E/DX2 analytically ! ! D174 D(12,11,15,17) 133.3207 calculate D2E/DX2 analytically ! ! D175 D(13,11,15,16) -80.597 calculate D2E/DX2 analytically ! ! D176 D(13,11,15,17) 156.4807 calculate D2E/DX2 analytically ! ! D177 D(19,11,15,16) 14.3474 calculate D2E/DX2 analytically ! ! D178 D(19,11,15,17) -108.5748 calculate D2E/DX2 analytically ! ! D179 D(4,11,19,21) -77.2376 calculate D2E/DX2 analytically ! ! D180 D(4,11,19,23) 102.1635 calculate D2E/DX2 analytically ! ! D181 D(7,11,19,21) -51.4445 calculate D2E/DX2 analytically ! ! D182 D(7,11,19,23) 127.9566 calculate D2E/DX2 analytically ! ! D183 D(9,11,19,21) 175.6018 calculate D2E/DX2 analytically ! ! D184 D(9,11,19,23) -4.9971 calculate D2E/DX2 analytically ! ! D185 D(12,11,19,21) 17.5463 calculate D2E/DX2 analytically ! ! D186 D(12,11,19,23) -163.0525 calculate D2E/DX2 analytically ! ! D187 D(13,11,19,21) -52.2088 calculate D2E/DX2 analytically ! ! D188 D(13,11,19,23) 127.1924 calculate D2E/DX2 analytically ! ! D189 D(15,11,19,21) -98.2861 calculate D2E/DX2 analytically ! ! D190 D(15,11,19,23) 81.115 calculate D2E/DX2 analytically ! ! D191 D(3,15,17,2) 0.0009 calculate D2E/DX2 analytically ! ! D192 D(3,15,17,9) 46.0982 calculate D2E/DX2 analytically ! ! D193 D(3,15,17,18) 165.6298 calculate D2E/DX2 analytically ! ! D194 D(11,15,17,2) -46.0979 calculate D2E/DX2 analytically ! ! D195 D(11,15,17,9) -0.0006 calculate D2E/DX2 analytically ! ! D196 D(11,15,17,18) 119.5311 calculate D2E/DX2 analytically ! ! D197 D(16,15,17,2) -165.6296 calculate D2E/DX2 analytically ! ! D198 D(16,15,17,9) -119.5323 calculate D2E/DX2 analytically ! ! D199 D(16,15,17,18) -0.0006 calculate D2E/DX2 analytically ! ! D200 D(3,19,23,20) 64.7852 calculate D2E/DX2 analytically ! ! D201 D(11,19,23,20) 8.3716 calculate D2E/DX2 analytically ! ! D202 D(21,19,23,20) -172.1615 calculate D2E/DX2 analytically ! ! D203 D(2,20,23,19) -64.7857 calculate D2E/DX2 analytically ! ! D204 D(9,20,23,19) -8.3706 calculate D2E/DX2 analytically ! ! D205 D(22,20,23,19) 172.1641 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405461 -0.780240 -0.510149 2 6 0 -1.276710 -1.360379 0.322201 3 6 0 -1.276833 1.360222 0.322430 4 6 0 -2.405504 0.780110 -0.510057 5 1 0 -2.374415 -1.169283 -1.519152 6 1 0 -3.333045 -1.129219 -0.068490 7 1 0 -2.374433 1.169278 -1.519009 8 1 0 -3.333134 1.128988 -0.068411 9 6 0 0.314202 -0.684937 -1.089320 10 1 0 -0.094926 -1.324958 -1.835987 11 6 0 0.314190 0.685101 -1.089243 12 1 0 -0.094989 1.325226 -1.835790 13 1 0 -1.116496 2.419265 0.244247 14 1 0 -1.116291 -2.419402 0.243851 15 6 0 -0.833672 0.697970 1.437693 16 1 0 -0.284662 1.225847 2.192349 17 6 0 -0.833615 -0.698268 1.437585 18 1 0 -0.284555 -1.226218 2.192153 19 6 0 1.430075 1.147093 -0.232413 20 6 0 1.430082 -1.147012 -0.232504 21 8 0 1.844658 2.240110 -0.000497 22 8 0 1.844623 -2.240060 -0.000658 23 8 0 1.980567 0.000012 0.337284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517711 0.000000 3 C 2.559017 2.720601 0.000000 4 C 1.560350 2.559008 1.517716 0.000000 5 H 1.081853 2.152221 3.315797 2.195307 0.000000 6 H 1.085016 2.105845 3.252406 2.168145 1.739251 7 H 2.195308 3.315752 2.152227 1.081850 2.338561 8 H 2.168146 3.252445 2.105848 1.085018 2.881986 9 C 2.782281 2.231505 2.950781 3.143041 2.765504 10 H 2.719032 2.460822 3.642233 3.395316 2.306662 11 C 3.143100 2.950784 2.231583 2.782304 3.294262 12 H 3.395378 3.642233 2.460873 2.719043 3.393909 13 H 3.530917 3.783841 1.073960 2.217508 4.191612 14 H 2.217505 1.073965 3.783848 3.530910 2.500771 15 C 2.906839 2.382731 1.370687 2.504223 3.821447 16 H 3.978149 3.342182 2.121098 3.464052 4.886611 17 C 2.504214 1.370696 2.382729 2.906845 3.367227 18 H 3.464041 2.121106 3.342178 3.978155 4.259641 19 C 4.301521 3.731179 2.771394 3.863085 4.636318 20 C 3.863030 2.771272 3.731161 4.301459 4.016237 21 O 5.238871 4.776044 3.259171 4.522735 5.633015 22 O 4.522596 3.258957 4.775972 5.238750 4.610062 23 O 4.534775 3.529978 3.530021 4.534772 4.876421 6 7 8 9 10 6 H 0.000000 7 H 2.882018 0.000000 8 H 2.258207 1.739243 0.000000 9 C 3.813383 3.294162 4.199480 0.000000 10 H 3.694289 3.393794 4.430819 1.065141 0.000000 11 C 4.199526 2.765469 3.813411 1.370038 2.182966 12 H 4.430875 2.306629 3.694282 2.182982 2.650184 13 H 4.195549 2.500789 2.583805 3.668973 4.403428 14 H 2.583820 4.191565 4.195589 2.613814 2.562561 15 C 3.442974 3.367219 2.949819 3.100942 3.918542 16 H 4.466584 4.259639 3.796524 3.844357 4.771803 17 C 2.949768 3.821426 3.443033 2.775412 3.413895 18 H 3.796473 4.886585 4.466651 3.379283 4.033810 19 C 5.281645 4.016230 4.766065 2.309934 3.317848 20 C 4.765983 4.636230 5.281602 1.480822 2.220017 21 O 6.177832 4.610129 5.296105 3.476166 4.454293 22 O 5.295924 5.632887 6.177721 2.438397 2.822711 23 O 5.447411 4.876375 5.447438 2.298070 3.284255 11 12 13 14 15 11 C 0.000000 12 H 1.065138 0.000000 13 H 2.613883 2.562606 0.000000 14 H 3.668972 4.403430 4.838666 0.000000 15 C 2.775457 3.413912 2.113565 3.350095 0.000000 16 H 3.379331 4.033826 2.431316 4.216170 1.072181 17 C 3.100972 3.918556 3.350088 2.113577 1.396238 18 H 3.844372 4.771805 4.216160 2.431327 2.138513 19 C 1.480809 2.219993 2.886287 4.408025 2.848775 20 C 2.309947 3.317880 4.408024 2.886157 3.364238 21 O 2.438392 2.822684 2.976648 5.526118 3.408818 22 O 3.476178 4.454332 5.526076 2.976401 4.227782 23 O 2.298073 3.284262 3.931061 3.931008 3.101288 16 17 18 19 20 16 H 0.000000 17 C 2.138513 0.000000 18 H 2.452065 1.072180 0.000000 19 C 2.970858 3.364304 3.801457 0.000000 20 C 3.801410 2.848665 2.970726 2.294104 0.000000 21 O 3.220452 4.227919 4.621330 1.191785 3.420277 22 O 4.621217 3.408611 3.220201 3.420287 1.191785 23 O 3.174145 3.101271 3.174107 1.394055 1.394043 21 22 23 21 O 0.000000 22 O 4.480170 0.000000 23 O 2.269495 2.269496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377670 -0.780076 -0.523735 2 6 0 -1.254294 -1.360262 0.315824 3 6 0 -1.254235 1.360340 0.315955 4 6 0 -2.377608 0.780274 -0.523699 5 1 0 -2.340211 -1.169159 -1.532505 6 1 0 -3.308077 -1.128978 -0.087993 7 1 0 -2.340072 1.169402 -1.532446 8 1 0 -3.308014 1.129229 -0.087994 9 6 0 0.345641 -0.684978 -1.085538 10 1 0 -0.058756 -1.324998 -1.834779 11 6 0 0.345721 0.685060 -1.085510 12 1 0 -0.058641 1.325186 -1.834676 13 1 0 -1.093330 2.419368 0.238759 14 1 0 -1.093449 -2.419298 0.238537 15 6 0 -0.818246 0.698098 1.434048 16 1 0 -0.274027 1.225965 2.192173 17 6 0 -0.818282 -0.698140 1.433990 18 1 0 -0.274085 -1.226100 2.192065 19 6 0 1.456146 1.147008 -0.221592 20 6 0 1.455998 -1.147097 -0.221600 21 8 0 1.869314 2.240006 0.012926 22 8 0 1.868978 -2.240164 0.012925 23 8 0 2.002913 -0.000089 0.351649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364334 0.8947455 0.6723742 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 824.6216222100 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=46074925. SCF Done: E(RHF) = -605.610368011 A.U. after 1 cycles Convg = 0.1495D-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 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= 4.44D+01 3.52D+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= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.84D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.78D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.03D-03 1.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.98D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.86D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.53D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.24D-09 1.11D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.71D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D-13 9.96D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.45D-14 3.61D-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 9.16D-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= 2.19D-02 5.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-06 1.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-08 1.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.99D-11 1.25D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-13 8.50D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-15 5.63D-09. Inverted reduced A of dimension 473 with in-core refinement. Isotropic polarizability for W= 0.000000 94.96 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 -- -20.52168 -20.46636 -20.46592 -11.35045 -11.34951 Alpha occ. eigenvalues -- -11.22468 -11.22388 -11.22312 -11.22288 -11.20316 Alpha occ. eigenvalues -- -11.20281 -11.19491 -11.19452 -1.50189 -1.43501 Alpha occ. eigenvalues -- -1.38488 -1.18282 -1.11701 -1.05027 -1.04819 Alpha occ. eigenvalues -- -0.94037 -0.88083 -0.85105 -0.83646 -0.79767 Alpha occ. eigenvalues -- -0.73419 -0.69782 -0.69367 -0.68645 -0.65463 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61815 -0.61788 -0.60771 Alpha occ. eigenvalues -- -0.57944 -0.57131 -0.55916 -0.53480 -0.51226 Alpha occ. eigenvalues -- -0.50142 -0.48345 -0.46611 -0.45948 -0.43662 Alpha occ. eigenvalues -- -0.36238 -0.32440 Alpha virt. eigenvalues -- 0.07327 0.09471 0.18756 0.22028 0.23631 Alpha virt. eigenvalues -- 0.26849 0.27708 0.28219 0.31401 0.32340 Alpha virt. eigenvalues -- 0.32816 0.32986 0.36296 0.36591 0.36870 Alpha virt. eigenvalues -- 0.38870 0.41147 0.41330 0.42259 0.45858 Alpha virt. eigenvalues -- 0.47900 0.48373 0.56221 0.57574 0.64967 Alpha virt. eigenvalues -- 0.66599 0.68661 0.70571 0.84614 0.86096 Alpha virt. eigenvalues -- 0.87226 0.92480 0.93673 0.94059 0.96622 Alpha virt. eigenvalues -- 0.96728 0.99868 1.00624 1.02605 1.03183 Alpha virt. eigenvalues -- 1.05223 1.09008 1.09023 1.10974 1.13460 Alpha virt. eigenvalues -- 1.15771 1.16326 1.17325 1.20258 1.23273 Alpha virt. eigenvalues -- 1.27387 1.27413 1.27699 1.29185 1.30504 Alpha virt. eigenvalues -- 1.31571 1.34013 1.35605 1.36648 1.38072 Alpha virt. eigenvalues -- 1.39615 1.41424 1.45452 1.49114 1.52607 Alpha virt. eigenvalues -- 1.59558 1.62058 1.69674 1.73430 1.77553 Alpha virt. eigenvalues -- 1.83145 1.87394 1.91080 1.91430 1.94388 Alpha virt. eigenvalues -- 1.94507 1.99507 2.03807 2.04669 2.09422 Alpha virt. eigenvalues -- 2.14104 2.16331 2.42444 2.46440 2.52169 Alpha virt. eigenvalues -- 2.61837 3.24314 3.57036 3.76572 3.94587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441375 0.266982 -0.061986 0.231155 0.387050 0.396799 2 C 0.266982 5.483289 -0.041120 -0.061987 -0.046014 -0.051867 3 C -0.061986 -0.041120 5.483234 0.266986 0.002995 0.003452 4 C 0.231155 -0.061987 0.266986 5.441378 -0.037038 -0.042585 5 H 0.387050 -0.046014 0.002995 -0.037038 0.495955 -0.026065 6 H 0.396799 -0.051867 0.003452 -0.042585 -0.026065 0.473372 7 H -0.037038 0.002995 -0.046013 0.387048 -0.004333 0.002061 8 H -0.042585 0.003452 -0.051867 0.396798 0.002061 -0.005573 9 C -0.031917 0.047201 -0.020828 -0.005432 -0.003353 0.001582 10 H -0.001203 -0.009061 0.000753 -0.000226 0.002419 0.000019 11 C -0.005430 -0.020829 0.047202 -0.031913 0.001096 0.000032 12 H -0.000225 0.000753 -0.009058 -0.001202 -0.000145 0.000008 13 H 0.002132 0.000054 0.395534 -0.031454 -0.000045 -0.000017 14 H -0.031454 0.395531 0.000054 0.002132 -0.000993 -0.001019 15 C 0.010134 -0.108401 0.440088 -0.103350 -0.000345 0.000042 16 H 0.000025 0.002504 -0.035682 0.001772 0.000001 -0.000005 17 C -0.103354 0.440083 -0.108398 0.010133 0.003979 -0.001002 18 H 0.001772 -0.035682 0.002504 0.000025 -0.000021 -0.000041 19 C -0.000004 0.001838 -0.016271 0.000387 0.000000 0.000002 20 C 0.000388 -0.016280 0.001838 -0.000004 0.000054 -0.000021 21 O 0.000000 0.000004 -0.001869 0.000014 0.000000 0.000000 22 O 0.000014 -0.001870 0.000004 0.000000 0.000001 0.000000 23 O -0.000012 -0.000996 -0.000996 -0.000012 0.000000 0.000000 7 8 9 10 11 12 1 C -0.037038 -0.042585 -0.031917 -0.001203 -0.005430 -0.000225 2 C 0.002995 0.003452 0.047201 -0.009061 -0.020829 0.000753 3 C -0.046013 -0.051867 -0.020828 0.000753 0.047202 -0.009058 4 C 0.387048 0.396798 -0.005432 -0.000226 -0.031913 -0.001202 5 H -0.004333 0.002061 -0.003353 0.002419 0.001096 -0.000145 6 H 0.002061 -0.005573 0.001582 0.000019 0.000032 0.000008 7 H 0.495955 -0.026066 0.001096 -0.000145 -0.003354 0.002419 8 H -0.026066 0.473373 0.000032 0.000008 0.001582 0.000019 9 C 0.001096 0.000032 6.010834 0.388018 0.178057 -0.024394 10 H -0.000145 0.000008 0.388018 0.374452 -0.024397 -0.000081 11 C -0.003354 0.001582 0.178057 -0.024397 6.010813 0.388017 12 H 0.002419 0.000019 -0.024394 -0.000081 0.388017 0.374452 13 H -0.000993 -0.001018 0.000591 -0.000007 -0.011932 -0.000102 14 H -0.000045 -0.000017 -0.011935 -0.000102 0.000592 -0.000007 15 C 0.003979 -0.001001 -0.030356 0.000050 -0.016583 0.000212 16 H -0.000021 -0.000041 -0.000164 0.000000 0.000982 -0.000006 17 C -0.000345 0.000041 -0.016588 0.000212 -0.030356 0.000050 18 H 0.000001 -0.000005 0.000982 -0.000006 -0.000164 0.000000 19 C 0.000054 -0.000021 -0.071541 0.002091 0.140889 -0.022221 20 C 0.000000 0.000002 0.140894 -0.022219 -0.071541 0.002091 21 O 0.000001 0.000000 0.003743 -0.000002 -0.083293 -0.000964 22 O 0.000000 0.000000 -0.083294 -0.000964 0.003743 -0.000002 23 O 0.000000 0.000000 -0.106713 0.001389 -0.106710 0.001389 13 14 15 16 17 18 1 C 0.002132 -0.031454 0.010134 0.000025 -0.103354 0.001772 2 C 0.000054 0.395531 -0.108401 0.002504 0.440083 -0.035682 3 C 0.395534 0.000054 0.440088 -0.035682 -0.108398 0.002504 4 C -0.031454 0.002132 -0.103350 0.001772 0.010133 0.000025 5 H -0.000045 -0.000993 -0.000345 0.000001 0.003979 -0.000021 6 H -0.000017 -0.001019 0.000042 -0.000005 -0.001002 -0.000041 7 H -0.000993 -0.000045 0.003979 -0.000021 -0.000345 0.000001 8 H -0.001018 -0.000017 -0.001001 -0.000041 0.000041 -0.000005 9 C 0.000591 -0.011935 -0.030356 -0.000164 -0.016588 0.000982 10 H -0.000007 -0.000102 0.000050 0.000000 0.000212 -0.000006 11 C -0.011932 0.000592 -0.016583 0.000982 -0.030356 -0.000164 12 H -0.000102 -0.000007 0.000212 -0.000006 0.000050 0.000000 13 H 0.412471 0.000001 -0.037552 -0.001860 0.003348 -0.000031 14 H 0.000001 0.412470 0.003348 -0.000031 -0.037551 -0.001860 15 C -0.037552 0.003348 5.308751 0.401373 0.407112 -0.032220 16 H -0.001860 -0.000031 0.401373 0.395748 -0.032219 -0.001394 17 C 0.003348 -0.037551 0.407112 -0.032219 5.308764 0.401372 18 H -0.000031 -0.001860 -0.032220 -0.001394 0.401372 0.395744 19 C 0.001453 -0.000045 -0.021787 0.000659 0.002634 0.000057 20 C -0.000045 0.001453 0.002634 0.000057 -0.021795 0.000660 21 O 0.002102 0.000000 -0.001941 0.000294 0.000119 0.000000 22 O 0.000000 0.002104 0.000119 0.000000 -0.001943 0.000294 23 O 0.000036 0.000036 0.002767 -0.000207 0.002767 -0.000207 19 20 21 22 23 1 C -0.000004 0.000388 0.000000 0.000014 -0.000012 2 C 0.001838 -0.016280 0.000004 -0.001870 -0.000996 3 C -0.016271 0.001838 -0.001869 0.000004 -0.000996 4 C 0.000387 -0.000004 0.000014 0.000000 -0.000012 5 H 0.000000 0.000054 0.000000 0.000001 0.000000 6 H 0.000002 -0.000021 0.000000 0.000000 0.000000 7 H 0.000054 0.000000 0.000001 0.000000 0.000000 8 H -0.000021 0.000002 0.000000 0.000000 0.000000 9 C -0.071541 0.140894 0.003743 -0.083294 -0.106713 10 H 0.002091 -0.022219 -0.000002 -0.000964 0.001389 11 C 0.140889 -0.071541 -0.083293 0.003743 -0.106710 12 H -0.022221 0.002091 -0.000964 -0.000002 0.001389 13 H 0.001453 -0.000045 0.002102 0.000000 0.000036 14 H -0.000045 0.001453 0.000000 0.002104 0.000036 15 C -0.021787 0.002634 -0.001941 0.000119 0.002767 16 H 0.000659 0.000057 0.000294 0.000000 -0.000207 17 C 0.002634 -0.021795 0.000119 -0.001943 0.002767 18 H 0.000057 0.000660 0.000000 0.000294 -0.000207 19 C 4.383912 -0.082669 0.576619 -0.001262 0.189915 20 C -0.082669 4.383903 -0.001262 0.576615 0.189915 21 O 0.576619 -0.001262 8.141999 -0.000001 -0.045222 22 O -0.001262 0.576615 -0.000001 8.142010 -0.045221 23 O 0.189915 0.189915 -0.045222 -0.045221 8.630756 Mulliken atomic charges: 1 1 C -0.422617 2 C -0.250577 3 C -0.250554 4 C -0.422625 5 H 0.222743 6 H 0.250826 7 H 0.222745 8 H 0.250826 9 C -0.366515 10 H 0.289002 11 C -0.366503 12 H 0.289000 13 H 0.267334 14 H 0.267338 15 C -0.227070 16 H 0.268214 17 C -0.227062 18 H 0.268217 19 C 0.915309 20 C 0.915330 21 O -0.590341 22 O -0.590347 23 O -0.712674 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050953 2 C 0.016762 3 C 0.016780 4 C 0.050945 9 C -0.077513 11 C -0.077503 15 C 0.041144 17 C 0.041155 19 C 0.915309 20 C 0.915330 21 O -0.590341 22 O -0.590347 23 O -0.712674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.079950 2 C -0.005307 3 C -0.005246 4 C 0.079930 5 H -0.005817 6 H -0.002775 7 H -0.005814 8 H -0.002773 9 C -0.115210 10 H 0.073770 11 C -0.115287 12 H 0.073775 13 H 0.038578 14 H 0.038586 15 C -0.135016 16 H 0.078213 17 C -0.134998 18 H 0.078219 19 C 1.195325 20 C 1.195308 21 O -0.769264 22 O -0.769255 23 O -0.864893 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071358 2 C 0.033279 3 C 0.033332 4 C 0.071343 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041441 10 H 0.000000 11 C -0.041512 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.056802 16 H 0.000000 17 C -0.056778 18 H 0.000000 19 C 1.195325 20 C 1.195308 21 O -0.769264 22 O -0.769255 23 O -0.864893 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3189 Y= 0.0004 Z= -2.2663 Tot= 6.7130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1222 YY= -85.0874 ZZ= -71.4823 XY= -0.0006 XZ= -0.5018 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5582 YY= -4.5234 ZZ= 9.0816 XY= -0.0006 XZ= -0.5018 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1158 YYY= 0.0052 ZZZ= 0.4139 XYY= -31.8062 XXY= -0.0038 XXZ= -12.6592 XZZ= 9.4500 YZZ= -0.0005 YYZ= -2.8934 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.0672 YYYY= -860.9786 ZZZZ= -368.4508 XXXY= -0.0132 XXXZ= -4.7181 YYYX= 0.0017 YYYZ= 0.0000 ZZZX= 24.6872 ZZZY= -0.0001 XXYY= -394.6506 XXZZ= -276.9222 YYZZ= -179.8085 XXYZ= 0.0007 YYXZ= 2.2928 ZZXY= 0.0012 N-N= 8.246216222100D+02 E-N=-3.066393153383D+03 KE= 6.044472541741D+02 Exact polarizability: 93.859 0.002 108.808 0.037 0.000 82.199 Approx polarizability: 81.070 0.003 119.021 -0.662 -0.001 88.448 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 --- -642.3527 0.0006 0.0007 0.0008 2.3922 2.5300 Low frequencies --- 5.0917 65.2724 142.0274 ****** 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 -- -642.3527 65.2719 142.0273 Red. masses -- 7.6089 4.1962 7.2294 Frc consts -- 1.8498 0.0105 0.0859 IR Inten -- 36.7248 2.2498 0.6313 Raman Activ -- 83.9881 0.7536 2.3519 Depolar (P) -- 0.5910 0.7500 0.7500 Depolar (U) -- 0.7429 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 2 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 3 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 4 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 5 1 0.12 -0.01 0.01 -0.09 -0.27 0.19 0.08 0.16 -0.03 6 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.13 7 1 0.12 0.01 0.01 0.09 -0.27 -0.19 -0.08 0.16 0.03 8 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.13 9 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 10 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 11 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 12 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 13 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 14 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 15 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 16 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 17 6 -0.01 -0.09 -0.04 0.06 0.15 0.05 -0.07 0.09 0.04 18 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 19 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 20 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 21 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 22 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 23 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 152.3341 191.5701 201.1619 Red. masses -- 6.9831 14.9286 2.2470 Frc consts -- 0.0955 0.3228 0.0536 IR Inten -- 6.0504 1.0532 0.8751 Raman Activ -- 0.7423 0.2369 0.6961 Depolar (P) -- 0.2365 0.3690 0.7500 Depolar (U) -- 0.3825 0.5391 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 2 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 3 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 4 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 5 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.15 0.18 6 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 7 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.15 -0.18 8 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 9 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.02 -0.01 10 1 0.06 -0.01 -0.17 0.08 0.01 -0.09 -0.01 0.02 -0.01 11 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.02 0.01 12 1 0.06 0.01 -0.17 0.08 -0.01 -0.09 0.01 0.02 0.01 13 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 14 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 15 6 0.25 0.00 -0.10 0.07 0.00 -0.02 0.01 -0.08 0.01 16 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 17 6 0.25 0.00 -0.10 0.07 0.00 -0.02 -0.01 -0.08 -0.01 18 1 0.35 0.00 -0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 19 6 -0.11 0.01 0.01 -0.08 -0.01 0.05 0.00 0.03 0.00 20 6 -0.11 -0.01 0.01 -0.08 0.01 0.05 0.00 0.03 0.00 21 8 -0.22 0.02 0.16 0.25 -0.07 -0.29 -0.02 0.04 -0.01 22 8 -0.23 -0.02 0.16 0.25 0.07 -0.29 0.02 0.04 0.01 23 8 -0.18 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 260.8121 262.9620 405.1835 Red. masses -- 3.5974 3.9832 3.3786 Frc consts -- 0.1442 0.1623 0.3268 IR Inten -- 1.0077 4.2653 0.7811 Raman Activ -- 1.5964 5.0015 12.0169 Depolar (P) -- 0.7500 0.6504 0.4772 Depolar (U) -- 0.8571 0.7882 0.6461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 2 6 0.19 0.09 -0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 3 6 -0.19 0.09 0.16 0.08 0.00 0.10 -0.10 0.02 0.05 4 6 0.00 0.08 -0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 5 1 -0.26 0.01 0.07 0.39 0.00 -0.08 0.22 0.01 -0.10 6 1 0.11 0.11 0.33 0.15 0.01 -0.26 -0.06 -0.01 -0.30 7 1 0.25 0.01 -0.07 0.40 0.00 -0.08 0.22 -0.01 -0.10 8 1 -0.11 0.11 -0.33 0.15 -0.01 -0.26 -0.06 0.01 -0.30 9 6 -0.03 -0.07 0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 10 1 0.03 -0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 11 6 0.03 -0.07 -0.05 -0.04 -0.01 -0.03 -0.09 -0.01 0.16 12 1 -0.03 -0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 13 1 -0.21 0.10 0.23 0.11 0.00 0.12 -0.17 0.03 0.09 14 1 0.21 0.10 -0.23 0.11 0.00 0.12 -0.17 -0.03 0.09 15 6 -0.11 0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 16 1 -0.20 0.01 0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 17 6 0.11 0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 18 1 0.20 0.01 -0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 19 6 -0.04 -0.04 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 6 0.04 -0.04 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 -0.06 -0.04 -0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 22 8 0.06 -0.04 0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 23 8 0.00 -0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 10 11 12 A A A Frequencies -- 438.4478 492.1504 594.2411 Red. masses -- 9.3252 6.0647 5.4932 Frc consts -- 1.0562 0.8655 1.1429 IR Inten -- 13.0784 1.9520 1.4364 Raman Activ -- 1.2416 9.6638 2.2663 Depolar (P) -- 0.7456 0.7500 0.7500 Depolar (U) -- 0.8543 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 2 6 -0.04 0.00 0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 3 6 -0.04 0.00 0.07 0.00 -0.01 0.05 0.11 0.06 0.12 4 6 0.05 0.00 -0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 5 1 0.20 0.00 -0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 6 1 -0.02 0.00 -0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 7 1 0.20 0.00 -0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 8 1 -0.02 0.00 -0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 9 6 -0.18 -0.03 -0.08 -0.22 -0.04 0.30 -0.05 0.06 -0.05 10 1 -0.27 0.01 -0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 11 6 -0.18 0.03 -0.08 0.22 -0.04 -0.30 0.05 0.06 0.05 12 1 -0.27 -0.01 -0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 13 1 -0.12 0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 14 1 -0.12 -0.02 0.12 0.00 -0.02 0.00 0.08 0.08 0.07 15 6 0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 0.18 16 1 0.09 0.01 -0.01 0.14 -0.06 -0.02 0.00 0.04 0.31 17 6 0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 18 1 0.09 -0.01 -0.01 -0.14 -0.06 0.02 0.00 0.04 -0.31 19 6 -0.08 -0.02 -0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 20 6 -0.08 0.02 -0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 21 8 0.25 -0.22 0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 22 8 0.25 0.22 0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 23 8 -0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 618.3969 636.1686 649.5795 Red. masses -- 2.7274 5.6530 4.4122 Frc consts -- 0.6145 1.3479 1.0969 IR Inten -- 0.1265 0.0808 5.3244 Raman Activ -- 3.7568 13.8197 2.0694 Depolar (P) -- 0.7500 0.2682 0.7500 Depolar (U) -- 0.8571 0.4230 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.16 0.06 -0.12 0.04 0.05 0.02 2 6 0.10 0.03 -0.06 -0.03 0.29 0.02 -0.01 -0.04 0.08 3 6 -0.10 0.03 0.06 -0.03 -0.29 0.02 0.01 -0.04 -0.08 4 6 -0.03 -0.01 -0.01 -0.16 -0.06 -0.12 -0.04 0.05 -0.02 5 1 -0.14 -0.05 0.02 0.09 -0.02 -0.08 0.19 0.07 0.02 6 1 0.13 -0.02 0.21 -0.15 -0.11 -0.22 -0.02 0.02 -0.14 7 1 0.14 -0.05 -0.02 0.09 0.02 -0.08 -0.19 0.07 -0.02 8 1 -0.13 -0.02 -0.21 -0.15 0.11 -0.22 0.02 0.02 0.14 9 6 -0.05 0.05 -0.03 0.06 -0.02 -0.06 -0.19 0.12 0.01 10 1 -0.05 0.14 -0.11 0.14 0.01 -0.14 -0.38 0.28 -0.03 11 6 0.05 0.05 0.03 0.06 0.02 -0.06 0.19 0.12 -0.01 12 1 0.05 0.14 0.11 0.14 -0.01 -0.14 0.38 0.28 0.03 13 1 -0.03 0.02 0.02 -0.17 -0.27 0.05 0.02 -0.03 0.03 14 1 0.03 0.02 -0.02 -0.17 0.27 0.05 -0.02 -0.03 -0.03 15 6 0.20 -0.02 -0.10 0.12 -0.03 0.20 -0.12 -0.06 -0.02 16 1 0.48 -0.07 -0.27 0.04 0.20 0.09 -0.25 0.02 0.02 17 6 -0.20 -0.02 0.10 0.12 0.03 0.20 0.12 -0.06 0.02 18 1 -0.48 -0.07 0.27 0.04 -0.20 0.09 0.25 0.02 -0.02 19 6 0.02 -0.03 0.04 0.04 0.05 -0.04 0.15 -0.09 0.04 20 6 -0.02 -0.03 -0.04 0.04 -0.05 -0.04 -0.15 -0.09 -0.04 21 8 -0.04 0.01 -0.04 0.00 0.07 0.01 -0.13 0.04 -0.08 22 8 0.04 0.01 0.04 0.00 -0.07 0.01 0.13 0.04 0.08 23 8 0.00 -0.04 0.00 -0.03 0.00 0.01 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 684.5759 799.7034 815.9677 Red. masses -- 10.3718 8.4758 3.2118 Frc consts -- 2.8638 3.1936 1.2599 IR Inten -- 2.7297 15.0932 59.7714 Raman Activ -- 11.0957 0.5303 2.4734 Depolar (P) -- 0.1364 0.7500 0.3550 Depolar (U) -- 0.2401 0.8571 0.5240 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 0.00 0.00 0.02 -0.02 -0.03 -0.01 2 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 3 6 -0.02 0.11 0.01 0.02 0.00 -0.02 0.01 0.00 0.00 4 6 0.04 0.02 0.03 0.00 0.00 -0.02 -0.02 0.03 -0.01 5 1 0.01 0.02 0.01 0.05 -0.02 0.02 0.02 -0.01 -0.02 6 1 0.01 0.02 0.00 -0.03 0.00 -0.03 -0.03 -0.03 -0.04 7 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 0.02 0.01 -0.02 8 1 0.01 -0.02 0.00 0.03 0.00 0.03 -0.03 0.03 -0.04 9 6 0.00 -0.05 0.05 0.13 0.36 0.14 -0.04 0.01 0.04 10 1 -0.21 0.22 -0.07 0.04 0.31 0.24 -0.42 -0.03 0.29 11 6 0.00 0.05 0.05 -0.13 0.36 -0.14 -0.04 -0.01 0.04 12 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 -0.42 0.03 0.29 13 1 -0.11 0.14 0.11 -0.07 0.02 0.09 0.23 -0.05 -0.12 14 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 0.23 0.05 -0.12 15 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 -0.04 0.01 0.01 16 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 0.22 -0.04 -0.14 17 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 -0.04 -0.01 0.01 18 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 0.22 0.04 -0.14 19 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 0.18 -0.04 -0.20 20 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 0.18 0.04 -0.20 21 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 -0.05 -0.01 0.05 22 8 0.10 -0.39 0.07 0.08 -0.22 0.01 -0.05 0.01 0.05 23 8 -0.23 0.00 -0.12 0.00 -0.03 0.00 -0.05 0.00 0.13 19 20 21 A A A Frequencies -- 831.8384 844.6596 862.0084 Red. masses -- 1.4329 7.7722 3.5396 Frc consts -- 0.5842 3.2671 1.5496 IR Inten -- 20.8567 0.2424 2.5008 Raman Activ -- 7.9219 13.5139 19.9403 Depolar (P) -- 0.2280 0.7500 0.0036 Depolar (U) -- 0.3714 0.8571 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.03 0.00 0.00 0.15 0.20 0.10 2 6 -0.01 -0.05 0.01 -0.01 -0.01 0.01 -0.08 0.16 -0.06 3 6 -0.01 0.05 0.01 0.01 -0.01 -0.01 -0.08 -0.16 -0.06 4 6 0.00 -0.02 0.01 0.03 0.00 0.00 0.15 -0.20 0.10 5 1 0.00 0.04 0.00 0.04 0.02 -0.01 0.03 0.16 0.11 6 1 0.00 0.00 -0.01 -0.07 0.01 -0.08 0.18 0.20 0.16 7 1 0.00 -0.04 0.00 -0.04 0.02 0.01 0.03 -0.16 0.11 8 1 0.00 0.00 -0.01 0.07 0.01 0.08 0.18 -0.20 0.16 9 6 -0.02 -0.03 -0.01 -0.15 0.02 0.19 0.00 0.02 0.01 10 1 0.15 -0.01 -0.12 -0.33 0.05 0.27 -0.23 -0.03 0.18 11 6 -0.02 0.03 -0.01 0.15 0.02 -0.19 0.00 -0.02 0.01 12 1 0.15 0.01 -0.12 0.33 0.05 -0.27 -0.23 0.03 0.18 13 1 -0.41 0.13 0.29 0.00 -0.01 -0.01 -0.31 -0.14 -0.14 14 1 -0.41 -0.13 0.29 0.00 -0.01 0.01 -0.31 0.14 -0.14 15 6 0.05 -0.02 -0.03 0.00 -0.02 -0.02 -0.04 0.00 -0.07 16 1 -0.35 0.03 0.22 -0.04 0.00 0.00 -0.08 0.09 -0.12 17 6 0.05 0.02 -0.03 0.00 -0.02 0.02 -0.04 0.00 -0.07 18 1 -0.35 -0.03 0.22 0.04 0.00 0.00 -0.08 -0.09 -0.12 19 6 0.06 -0.02 -0.06 -0.34 0.04 0.32 0.00 0.00 0.00 20 6 0.06 0.02 -0.06 0.34 0.04 -0.32 0.00 0.00 0.00 21 8 -0.03 -0.01 0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 22 8 -0.03 0.01 0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 23 8 0.00 0.00 0.05 0.00 0.01 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 887.3069 932.2389 952.6943 Red. masses -- 1.2206 7.9164 1.7220 Frc consts -- 0.5662 4.0535 0.9209 IR Inten -- 24.1697 1.4431 6.9926 Raman Activ -- 5.9010 5.1477 3.2691 Depolar (P) -- 0.6429 0.6504 0.7500 Depolar (U) -- 0.7827 0.7882 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.08 -0.01 0.00 -0.01 0.12 0.01 0.03 2 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.02 3 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.02 4 6 -0.02 -0.02 0.08 -0.01 0.00 -0.01 -0.12 0.01 -0.03 5 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 6 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 0.20 -0.04 0.18 7 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 8 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 -0.20 -0.04 -0.18 9 6 0.00 -0.01 0.00 0.30 0.02 0.28 -0.01 0.02 0.01 10 1 0.21 0.03 -0.15 0.38 0.18 0.13 -0.02 0.02 0.02 11 6 0.00 0.01 0.00 0.30 -0.02 0.28 0.01 0.02 -0.01 12 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 0.02 0.02 -0.02 13 1 0.04 0.00 -0.08 -0.05 0.01 0.03 0.48 -0.12 -0.29 14 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 -0.48 -0.12 0.29 15 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 16 1 0.11 -0.06 -0.07 -0.02 0.01 0.00 0.19 -0.09 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 18 1 0.11 0.06 -0.07 -0.02 -0.01 0.00 -0.19 -0.09 -0.05 19 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 20 6 0.01 0.00 -0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9249 962.2467 1014.1892 Red. masses -- 2.3877 1.2654 7.5489 Frc consts -- 1.2990 0.6903 4.5748 IR Inten -- 0.6698 69.2479 95.5298 Raman Activ -- 2.9631 10.5887 0.2225 Depolar (P) -- 0.7500 0.4147 0.7500 Depolar (U) -- 0.8571 0.5863 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.10 0.05 0.00 -0.01 0.00 0.01 -0.01 2 6 -0.10 0.16 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.11 0.16 0.01 -0.05 0.00 0.01 -0.01 -0.03 0.00 4 6 -0.08 -0.05 -0.10 0.05 0.00 -0.01 0.00 0.01 0.01 5 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 -0.06 0.02 -0.02 6 1 0.08 -0.17 0.00 0.03 0.20 0.12 0.01 0.04 0.04 7 1 -0.27 -0.21 -0.16 -0.09 0.17 0.05 0.06 0.02 0.02 8 1 -0.08 -0.17 0.00 0.03 -0.20 0.12 -0.01 0.04 -0.04 9 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 0.15 0.05 0.12 10 1 -0.04 -0.06 0.08 0.37 0.08 -0.32 0.26 -0.27 0.34 11 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 -0.15 0.05 -0.12 12 1 0.04 -0.06 -0.08 0.37 -0.08 -0.32 -0.26 -0.27 -0.34 13 1 -0.08 0.22 0.31 -0.04 0.00 0.02 -0.05 -0.03 -0.03 14 1 0.08 0.22 -0.31 -0.04 0.00 0.02 0.05 -0.03 0.03 15 6 0.04 -0.07 0.00 -0.04 -0.01 0.03 0.02 0.01 0.01 16 1 -0.12 -0.20 0.21 0.32 -0.06 -0.19 0.02 0.02 0.01 17 6 -0.04 -0.07 0.00 -0.04 0.01 0.03 -0.02 0.01 -0.01 18 1 0.12 -0.20 -0.21 0.32 0.06 -0.19 -0.02 0.02 -0.01 19 6 0.01 0.00 0.02 0.02 0.00 -0.03 0.01 0.12 0.03 20 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.12 -0.03 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.17 -0.02 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.17 0.02 23 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 -0.54 0.00 28 29 30 A A A Frequencies -- 1072.3853 1073.7691 1105.5241 Red. masses -- 2.8740 1.5625 2.1404 Frc consts -- 1.9473 1.0614 1.5413 IR Inten -- 9.6948 15.9033 31.3801 Raman Activ -- 8.8654 8.9935 0.0230 Depolar (P) -- 0.2973 0.7500 0.7499 Depolar (U) -- 0.4584 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 -0.05 -0.05 -0.03 0.02 0.06 0.04 0.07 2 6 0.01 -0.14 -0.02 0.01 0.06 -0.02 -0.01 -0.11 0.00 3 6 0.01 0.14 -0.02 -0.01 0.06 0.02 0.01 -0.11 0.00 4 6 -0.04 -0.18 -0.05 0.05 -0.03 -0.02 -0.06 0.04 -0.07 5 1 -0.19 0.24 -0.08 0.15 -0.03 0.03 0.10 0.06 0.07 6 1 -0.05 0.25 -0.03 -0.10 -0.06 -0.12 0.01 0.06 -0.03 7 1 -0.19 -0.24 -0.08 -0.15 -0.03 -0.03 -0.10 0.06 -0.07 8 1 -0.05 -0.25 -0.03 0.10 -0.06 0.12 -0.01 0.06 0.03 9 6 -0.01 0.01 0.01 -0.07 -0.01 0.01 -0.07 -0.02 0.00 10 1 0.02 0.08 -0.07 0.38 0.15 -0.39 0.22 0.14 -0.30 11 6 -0.01 -0.01 0.01 0.07 -0.01 -0.01 0.07 -0.02 0.00 12 1 0.02 -0.08 -0.07 -0.38 0.15 0.39 -0.22 0.14 0.30 13 1 0.04 0.11 -0.44 0.28 0.01 -0.09 -0.20 -0.07 0.07 14 1 0.04 -0.11 -0.44 -0.28 0.01 0.09 0.20 -0.07 -0.07 15 6 0.05 0.12 0.10 -0.05 -0.03 -0.03 0.13 0.05 0.04 16 1 0.04 0.13 0.13 0.07 -0.03 -0.12 -0.32 0.11 0.32 17 6 0.05 -0.12 0.10 0.05 -0.03 0.03 -0.13 0.05 -0.04 18 1 0.04 -0.13 0.13 -0.07 -0.03 0.12 0.32 0.11 -0.32 19 6 0.00 0.00 -0.01 -0.05 0.03 -0.04 -0.04 0.03 -0.04 20 6 0.00 0.00 -0.01 0.05 0.03 0.04 0.04 0.03 0.04 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 1119.8996 1148.4398 1164.5999 Red. masses -- 1.3559 1.5168 1.4042 Frc consts -- 1.0020 1.1787 1.1221 IR Inten -- 5.4079 0.3467 18.4172 Raman Activ -- 1.3850 0.9333 18.2076 Depolar (P) -- 0.1773 0.7500 0.2997 Depolar (U) -- 0.3013 0.8571 0.4612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.02 0.02 0.09 -0.02 0.03 -0.02 2 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 0.05 0.01 0.01 3 6 0.07 0.02 -0.02 0.00 -0.04 0.00 0.05 -0.01 0.01 4 6 -0.02 -0.05 -0.02 0.02 0.02 -0.09 -0.02 -0.03 -0.02 5 1 -0.08 0.12 -0.05 0.25 0.07 0.08 -0.04 0.07 -0.03 6 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 0.02 -0.05 0.01 7 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 -0.04 -0.07 -0.03 8 1 0.02 0.03 0.01 0.14 -0.03 0.20 0.02 0.05 0.01 9 6 0.02 -0.03 -0.02 -0.01 -0.02 -0.03 0.03 0.07 0.02 10 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 -0.25 0.54 -0.22 11 6 0.02 0.03 -0.02 0.01 -0.02 0.03 0.03 -0.07 0.02 12 1 -0.04 0.27 0.21 0.17 0.01 -0.04 -0.25 -0.54 -0.22 13 1 -0.30 0.11 0.30 -0.24 0.01 0.13 -0.09 0.03 0.19 14 1 -0.30 -0.11 0.30 0.24 0.01 -0.13 -0.09 -0.03 0.19 15 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 -0.02 -0.02 -0.01 16 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 0.09 -0.10 -0.04 17 6 -0.05 0.01 0.03 0.03 0.03 -0.08 -0.02 0.02 -0.01 18 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 0.09 0.10 -0.04 19 6 0.00 0.00 0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.03 20 6 0.00 0.00 0.02 0.02 0.02 0.02 -0.05 -0.02 -0.03 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.05 0.00 0.04 34 35 36 A A A Frequencies -- 1167.2908 1181.6996 1186.0250 Red. masses -- 2.3979 1.8471 1.6211 Frc consts -- 1.9250 1.5197 1.3435 IR Inten -- 64.5080 1.6163 1.9589 Raman Activ -- 0.9654 9.7594 1.3156 Depolar (P) -- 0.7500 0.3955 0.7500 Depolar (U) -- 0.8571 0.5668 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.03 -0.11 0.03 -0.07 0.00 0.08 2 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.08 0.09 0.01 -0.05 3 6 -0.01 -0.03 0.01 -0.01 0.01 -0.08 -0.09 0.01 0.05 4 6 0.02 0.01 -0.05 0.03 0.11 0.03 0.07 0.00 -0.08 5 1 0.14 0.04 0.04 0.07 -0.08 0.02 0.23 0.11 0.04 6 1 -0.07 -0.01 -0.09 0.09 -0.25 0.04 -0.16 -0.09 -0.21 7 1 -0.14 0.04 -0.04 0.07 0.08 0.02 -0.23 0.11 -0.04 8 1 0.07 -0.01 0.09 0.09 0.25 0.04 0.16 -0.09 0.21 9 6 0.05 0.05 0.12 0.01 0.01 0.00 0.04 0.01 -0.02 10 1 0.60 -0.14 -0.02 -0.09 0.10 -0.01 -0.20 -0.07 0.19 11 6 -0.05 0.05 -0.12 0.01 -0.01 0.00 -0.04 0.01 0.02 12 1 -0.60 -0.14 0.02 -0.09 -0.10 -0.01 0.20 -0.07 -0.19 13 1 -0.05 -0.02 0.05 -0.42 0.07 -0.11 0.32 -0.08 -0.24 14 1 0.05 -0.02 -0.05 -0.42 -0.07 -0.11 -0.32 -0.08 0.24 15 6 0.00 0.02 0.03 0.00 0.11 0.07 0.06 -0.01 -0.02 16 1 0.11 0.01 -0.04 0.08 0.37 -0.15 -0.23 0.03 0.16 17 6 0.00 0.02 -0.03 0.00 -0.11 0.07 -0.06 -0.01 0.02 18 1 -0.11 0.01 0.04 0.08 -0.37 -0.15 0.23 0.03 -0.16 19 6 0.10 -0.09 0.12 -0.01 0.01 0.00 0.01 -0.01 0.00 20 6 -0.10 -0.09 -0.12 -0.01 -0.01 0.00 -0.01 -0.01 0.00 21 8 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1301.8385 1310.5656 1324.9516 Red. masses -- 1.2273 2.4295 1.4240 Frc consts -- 1.2255 2.4585 1.4729 IR Inten -- 1.7848 235.0809 84.2562 Raman Activ -- 12.0532 49.7236 2.6969 Depolar (P) -- 0.7500 0.2575 0.2465 Depolar (U) -- 0.8571 0.4095 0.3956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 2 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.01 0.00 0.01 3 6 0.03 -0.04 0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 4 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 5 1 0.02 -0.03 0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 6 1 0.03 -0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 7 1 -0.02 -0.03 -0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 8 1 -0.03 -0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 9 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 10 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 11 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 12 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 13 1 0.29 -0.06 0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 14 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 0.26 0.02 0.29 15 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 16 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 -0.09 0.39 -0.20 17 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 18 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 -0.09 -0.39 -0.20 19 6 0.00 0.00 0.00 0.14 -0.07 0.12 -0.08 0.04 -0.08 20 6 0.00 0.00 0.00 0.14 0.07 0.12 -0.08 -0.04 -0.08 21 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 40 41 42 A A A Frequencies -- 1382.1233 1411.7894 1430.1792 Red. masses -- 1.1093 1.7955 1.0826 Frc consts -- 1.2485 2.1085 1.3046 IR Inten -- 4.0626 17.9641 1.2463 Raman Activ -- 10.0661 39.6973 5.5633 Depolar (P) -- 0.6884 0.2811 0.7500 Depolar (U) -- 0.8155 0.4388 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.05 -0.09 0.02 -0.03 0.00 0.04 2 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 3 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 4 6 -0.02 0.00 0.04 0.05 0.09 0.02 0.03 0.00 -0.04 5 1 0.18 -0.22 0.13 -0.26 0.44 -0.19 -0.13 0.45 -0.13 6 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 0.18 -0.45 0.12 7 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 0.13 0.45 0.13 8 1 -0.30 -0.43 -0.23 -0.12 -0.25 -0.09 -0.18 -0.45 -0.12 9 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 10 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 0.06 -0.04 11 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 12 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 0.06 0.04 13 1 0.01 0.03 0.14 0.02 0.00 0.04 -0.03 0.01 -0.01 14 1 0.01 -0.03 0.14 0.02 0.00 0.04 0.03 0.01 0.01 15 6 -0.01 0.01 0.00 0.04 -0.07 0.07 -0.01 0.00 -0.01 16 1 -0.02 0.16 -0.09 0.05 -0.13 0.10 0.00 -0.03 0.01 17 6 -0.01 -0.01 0.00 0.04 0.07 0.07 0.01 0.00 0.01 18 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 -0.03 -0.01 19 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1457.1566 1517.3882 1533.1650 Red. masses -- 1.6110 1.3727 1.4131 Frc consts -- 2.0154 1.8622 1.9570 IR Inten -- 0.0002 5.6693 2.7925 Raman Activ -- 0.5627 0.2057 0.5697 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 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 2 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 3 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 4 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 5 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 6 1 -0.02 0.03 -0.01 0.20 -0.40 0.14 -0.03 0.06 -0.05 7 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 8 1 0.02 0.03 0.01 -0.20 -0.40 -0.14 0.03 0.06 0.05 9 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 11 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 13 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 14 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 15 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 16 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 18 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 19 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.4495 1606.5969 1653.2601 Red. masses -- 2.4012 1.7330 1.1183 Frc consts -- 3.3965 2.6355 1.8008 IR Inten -- 40.9998 5.1192 7.5615 Raman Activ -- 84.9802 2.3903 19.2172 Depolar (P) -- 0.3081 0.7382 0.7500 Depolar (U) -- 0.4711 0.8494 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.01 -0.03 -0.01 -0.04 -0.04 -0.03 2 6 0.06 0.06 0.03 0.07 0.00 0.11 0.00 0.01 0.02 3 6 0.06 -0.06 0.03 0.07 0.00 0.11 0.00 0.01 -0.02 4 6 0.00 0.07 0.01 -0.01 0.03 -0.01 0.04 -0.04 0.03 5 1 -0.08 0.24 -0.11 -0.09 0.15 -0.09 0.44 0.21 -0.08 6 1 -0.17 0.31 -0.07 -0.07 0.11 -0.02 0.10 0.24 0.42 7 1 -0.08 -0.24 -0.11 -0.09 -0.15 -0.09 -0.44 0.21 0.08 8 1 -0.17 -0.31 -0.07 -0.07 -0.11 -0.02 -0.10 0.24 -0.42 9 6 -0.04 0.19 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 10 1 0.32 -0.15 0.13 -0.04 0.03 -0.05 -0.01 0.00 0.00 11 6 -0.04 -0.19 0.01 0.01 0.06 0.00 0.00 0.00 0.00 12 1 0.32 0.15 0.13 -0.04 -0.03 -0.05 0.01 0.00 0.00 13 1 -0.21 -0.04 -0.07 -0.28 0.00 -0.44 0.02 0.01 0.03 14 1 -0.21 0.04 -0.07 -0.28 0.00 -0.44 -0.02 0.01 -0.03 15 6 -0.01 0.08 -0.04 -0.02 -0.09 -0.03 0.01 -0.02 0.03 16 1 0.02 -0.17 0.12 -0.10 0.26 -0.24 -0.01 0.09 -0.03 17 6 -0.01 -0.08 -0.04 -0.02 0.09 -0.03 -0.01 -0.02 -0.03 18 1 0.02 0.17 0.12 -0.10 -0.26 -0.24 0.01 0.09 0.03 19 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.5633 1685.2664 1721.7605 Red. masses -- 2.7297 1.2857 2.9344 Frc consts -- 4.4402 2.1514 5.1253 IR Inten -- 12.7854 4.9326 12.9297 Raman Activ -- 16.7600 18.4954 7.8088 Depolar (P) -- 0.5637 0.6619 0.7500 Depolar (U) -- 0.7210 0.7965 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 2 6 0.02 0.07 0.05 -0.02 -0.03 -0.03 0.09 0.07 0.16 3 6 0.02 -0.07 0.05 -0.02 0.03 -0.03 -0.09 0.07 -0.16 4 6 -0.03 0.05 -0.02 -0.04 0.01 -0.03 0.00 -0.01 0.01 5 1 0.26 0.24 -0.10 0.47 0.15 -0.05 -0.27 0.00 -0.03 6 1 0.03 0.25 0.29 0.12 0.18 0.42 -0.06 -0.06 -0.17 7 1 0.26 -0.24 -0.10 0.47 -0.15 -0.05 0.27 0.00 0.03 8 1 0.03 -0.25 0.29 0.12 -0.18 0.42 0.06 -0.06 0.17 9 6 0.01 -0.17 0.01 0.00 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.12 0.07 -0.15 0.01 -0.01 0.05 0.03 0.00 -0.02 11 6 0.01 0.17 0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 12 1 -0.12 -0.07 -0.15 0.01 0.01 0.05 -0.03 0.00 0.02 13 1 0.00 -0.07 0.07 0.00 0.04 -0.01 0.16 0.09 0.20 14 1 0.00 0.07 0.07 0.00 -0.04 -0.01 -0.16 0.09 -0.20 15 6 -0.02 0.18 -0.07 0.01 -0.07 0.03 0.08 -0.11 0.17 16 1 0.05 -0.22 0.17 -0.01 0.08 -0.06 -0.01 0.46 -0.13 17 6 -0.02 -0.18 -0.07 0.01 0.07 0.03 -0.08 -0.11 -0.17 18 1 0.05 0.22 0.17 -0.01 -0.08 -0.06 0.01 0.46 0.13 19 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1979.8099 2064.3172 3203.5050 Red. masses -- 12.7494 12.3278 1.0677 Frc consts -- 29.4432 30.9519 6.4560 IR Inten -- 656.0718 253.1166 15.1461 Raman Activ -- 21.6950 81.8051 53.0947 Depolar (P) -- 0.7500 0.1509 0.7500 Depolar (U) -- 0.8571 0.2622 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 2 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.06 0.19 6 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.58 0.20 -0.28 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.06 -0.19 8 1 0.01 0.01 0.01 0.01 0.02 0.00 -0.58 0.20 0.28 9 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 10 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 11 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 12 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 13 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 14 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 19 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 20 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 21 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 22 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3222.5439 3244.1338 3266.6227 Red. masses -- 1.0639 1.0945 1.0991 Frc consts -- 6.5096 6.7870 6.9099 IR Inten -- 28.3900 8.3171 26.8188 Raman Activ -- 206.3871 32.7239 79.8544 Depolar (P) -- 0.1352 0.7500 0.7228 Depolar (U) -- 0.2383 0.8571 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 5 1 -0.03 0.09 0.27 -0.03 0.24 0.63 -0.03 0.23 0.60 6 1 0.55 0.19 -0.27 -0.17 -0.07 0.07 -0.24 -0.09 0.10 7 1 -0.03 -0.09 0.27 0.03 0.24 -0.63 -0.03 -0.23 0.61 8 1 0.55 -0.19 -0.27 0.17 -0.07 -0.06 -0.24 0.09 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 14 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3352.0256 3356.3920 3370.2342 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1939 7.2241 7.3148 IR Inten -- 0.5385 0.6200 5.4665 Raman Activ -- 18.6741 97.4272 27.8677 Depolar (P) -- 0.7500 0.5701 0.7500 Depolar (U) -- 0.8571 0.7262 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.04 -0.01 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 13 1 0.08 0.54 -0.04 0.10 0.64 -0.05 0.07 0.44 -0.04 14 1 -0.08 0.54 0.04 0.10 -0.63 -0.05 -0.07 0.43 0.04 15 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 16 1 -0.22 -0.22 -0.31 -0.14 -0.14 -0.20 0.28 0.27 0.39 17 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 18 1 0.22 -0.22 0.32 -0.14 0.14 -0.19 -0.28 0.27 -0.39 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.9651 3454.2245 3472.6098 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4118 7.6673 7.8183 IR Inten -- 3.2292 0.5685 2.0932 Raman Activ -- 150.7803 42.9690 76.3168 Depolar (P) -- 0.1574 0.7500 0.1333 Depolar (U) -- 0.2720 0.8571 0.2352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.28 0.42 0.49 0.28 0.42 0.49 11 6 0.00 0.00 0.00 0.03 -0.04 0.04 -0.02 0.04 -0.04 12 1 0.00 0.00 0.00 -0.28 0.42 -0.49 0.28 -0.42 0.49 13 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 14 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.634782017.044102684.13202 X 0.99983 0.00000 0.01856 Y 0.00000 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05934 0.04294 0.03227 Rotational constants (GHZ): 1.23643 0.89475 0.67237 1 imaginary frequencies ignored. Zero-point vibrational energy 513178.4 (Joules/Mol) 122.65259 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.91 204.35 219.17 275.63 289.43 (Kelvin) 375.25 378.34 582.97 630.83 708.09 854.98 889.73 915.30 934.60 984.95 1150.59 1173.99 1196.83 1215.28 1240.24 1276.64 1341.28 1370.71 1382.55 1384.46 1459.19 1542.92 1544.91 1590.60 1611.28 1652.35 1675.60 1679.47 1700.20 1706.42 1873.05 1885.61 1906.31 1988.56 2031.25 2057.71 2096.52 2183.18 2205.88 2229.31 2311.53 2378.67 2390.62 2424.72 2477.23 2848.50 2970.09 4609.12 4636.52 4667.58 4699.94 4822.81 4829.09 4849.01 4870.20 4969.85 4996.30 Zero-point correction= 0.195459 (Hartree/Particle) Thermal correction to Energy= 0.204884 Thermal correction to Enthalpy= 0.205828 Thermal correction to Gibbs Free Energy= 0.160235 Sum of electronic and zero-point Energies= -605.414909 Sum of electronic and thermal Energies= -605.405484 Sum of electronic and thermal Enthalpies= -605.404540 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.567 36.964 95.959 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.789 31.002 24.074 Vibration 1 0.597 1.971 4.291 Vibration 2 0.615 1.911 2.776 Vibration 3 0.619 1.900 2.643 Vibration 4 0.634 1.852 2.213 Vibration 5 0.638 1.838 2.122 Vibration 6 0.669 1.744 1.656 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198259D-73 -73.702768 -169.706894 Total V=0 0.159256D+17 16.202095 37.306703 Vib (Bot) 0.210954D-87 -87.675812 -201.881017 Vib (Bot) 1 0.316171D+01 0.499922 1.151112 Vib (Bot) 2 0.143088D+01 0.155603 0.358289 Vib (Bot) 3 0.133018D+01 0.123910 0.285312 Vib (Bot) 4 0.104414D+01 0.018758 0.043192 Vib (Bot) 5 0.990777D+00 -0.004024 -0.009266 Vib (Bot) 6 0.744421D+00 -0.128181 -0.295148 Vib (Bot) 7 0.737549D+00 -0.132209 -0.304422 Vib (Bot) 8 0.438215D+00 -0.358313 -0.825045 Vib (Bot) 9 0.394767D+00 -0.403660 -0.929461 Vib (Bot) 10 0.336268D+00 -0.473314 -1.089846 Vib (Bot) 11 0.252765D+00 -0.597283 -1.375294 Vib (Bot) 12 0.236884D+00 -0.625465 -1.440187 Vib (V=0) 0.169454D+03 2.229051 5.132580 Vib (V=0) 1 0.370100D+01 0.568319 1.308603 Vib (V=0) 2 0.201572D+01 0.304431 0.700978 Vib (V=0) 3 0.192105D+01 0.283538 0.652870 Vib (V=0) 4 0.165768D+01 0.219501 0.505420 Vib (V=0) 5 0.160979D+01 0.206770 0.476105 Vib (V=0) 6 0.139675D+01 0.145119 0.334149 Vib (V=0) 7 0.139106D+01 0.143344 0.330063 Vib (V=0) 8 0.116486D+01 0.066272 0.152597 Vib (V=0) 9 0.113706D+01 0.055782 0.128443 Vib (V=0) 10 0.110256D+01 0.042402 0.097633 Vib (V=0) 11 0.106026D+01 0.025412 0.058513 Vib (V=0) 12 0.105328D+01 0.022542 0.051905 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100630D+07 6.002728 13.821792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002919 0.000015443 -0.000079236 2 6 -0.000067684 0.000058325 0.000088327 3 6 -0.000066530 -0.000060329 0.000080686 4 6 0.000001563 -0.000012908 -0.000075267 5 1 -0.000025265 0.000048503 0.000124793 6 1 0.000023123 -0.000013084 -0.000040162 7 1 -0.000023989 -0.000047768 0.000123221 8 1 0.000023839 0.000012335 -0.000039861 9 6 0.000020158 -0.000070117 -0.000092261 10 1 0.000009935 0.000023747 0.000048397 11 6 0.000018046 0.000066438 -0.000086519 12 1 0.000009645 -0.000025637 0.000045079 13 1 0.000002687 0.000045414 -0.000020659 14 1 0.000003362 -0.000041430 -0.000019915 15 6 0.000041676 0.000085030 -0.000074090 16 1 -0.000005109 0.000004548 0.000014998 17 6 0.000041643 -0.000086466 -0.000079864 18 1 -0.000005034 -0.000004863 0.000015155 19 6 -0.000011757 -0.000012584 -0.000020424 20 6 -0.000015395 0.000014288 -0.000027932 21 8 -0.000059187 -0.000114557 -0.000025797 22 8 -0.000056628 0.000114534 -0.000026355 23 8 0.000137983 0.000001139 0.000167686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167686 RMS 0.000058287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130673 RMS 0.000018137 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 --- -0.01797 0.00033 0.00147 0.00315 0.00412 Eigenvalues --- 0.00454 0.00622 0.00707 0.00756 0.00993 Eigenvalues --- 0.01010 0.01052 0.01227 0.01285 0.01409 Eigenvalues --- 0.01490 0.01734 0.01997 0.02144 0.02298 Eigenvalues --- 0.02300 0.02513 0.02580 0.02715 0.02855 Eigenvalues --- 0.03625 0.03684 0.03969 0.04118 0.04391 Eigenvalues --- 0.05208 0.05296 0.06840 0.07354 0.07642 Eigenvalues --- 0.08080 0.09058 0.10125 0.10409 0.10861 Eigenvalues --- 0.11541 0.14824 0.16216 0.17920 0.21584 Eigenvalues --- 0.25712 0.26991 0.27665 0.28012 0.28642 Eigenvalues --- 0.28981 0.29858 0.30466 0.30491 0.33523 Eigenvalues --- 0.34425 0.36592 0.36992 0.40066 0.40203 Eigenvalues --- 0.47699 1.00792 1.02290 Eigenvectors required to have negative eigenvalues: R7 R13 R26 R30 R14 1 -0.31420 -0.31325 -0.22494 -0.22375 -0.16384 R8 R11 R17 R31 R27 1 -0.16223 -0.15976 -0.15891 -0.12822 -0.12818 Angle between quadratic step and forces= 76.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021408 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86806 0.00001 0.00000 -0.00002 -0.00002 2.86804 R2 2.94863 -0.00004 0.00000 -0.00033 -0.00033 2.94830 R3 2.04441 -0.00009 0.00000 -0.00034 -0.00034 2.04407 R4 2.05038 -0.00003 0.00000 -0.00007 -0.00007 2.05031 R5 5.25775 0.00001 0.00000 -0.00008 -0.00008 5.25767 R6 5.13823 -0.00001 0.00000 0.00079 0.00079 5.13902 R7 4.21693 0.00001 0.00000 -0.00099 -0.00099 4.21595 R8 4.65028 -0.00001 0.00000 -0.00037 -0.00037 4.64991 R9 2.02950 0.00003 0.00000 0.00011 0.00011 2.02961 R10 2.59024 -0.00003 0.00000 0.00010 0.00010 2.59034 R11 5.23694 0.00001 0.00000 -0.00098 -0.00098 5.23596 R12 2.86807 0.00001 0.00000 -0.00003 -0.00003 2.86804 R13 4.21708 0.00001 0.00000 -0.00113 -0.00113 4.21595 R14 4.65038 -0.00001 0.00000 -0.00047 -0.00047 4.64991 R15 2.02949 0.00003 0.00000 0.00012 0.00012 2.02961 R16 2.59022 -0.00003 0.00000 0.00012 0.00012 2.59034 R17 5.23718 0.00001 0.00000 -0.00121 -0.00121 5.23596 R18 2.04440 -0.00009 0.00000 -0.00033 -0.00033 2.04407 R19 2.05039 -0.00003 0.00000 -0.00007 -0.00007 2.05031 R20 5.25779 0.00000 0.00000 -0.00012 -0.00012 5.25767 R21 5.13825 -0.00001 0.00000 0.00077 0.00077 5.13902 R22 5.22604 -0.00001 0.00000 0.00025 0.00025 5.22629 R23 5.22598 -0.00001 0.00000 0.00031 0.00031 5.22629 R24 2.01282 -0.00004 0.00000 -0.00011 -0.00011 2.01271 R25 2.58900 -0.00004 0.00000 0.00026 0.00026 2.58926 R26 4.93939 0.00001 0.00000 -0.00079 -0.00079 4.93860 R27 5.24477 -0.00002 0.00000 -0.00116 -0.00116 5.24361 R28 2.79835 0.00000 0.00000 -0.00010 -0.00010 2.79825 R29 2.01282 -0.00004 0.00000 -0.00011 -0.00011 2.01271 R30 4.93952 0.00001 0.00000 -0.00092 -0.00092 4.93860 R31 5.24485 -0.00002 0.00000 -0.00124 -0.00124 5.24361 R32 2.79832 0.00000 0.00000 -0.00007 -0.00007 2.79825 R33 2.02613 0.00001 0.00000 0.00001 0.00001 2.02614 R34 2.63851 0.00006 0.00000 -0.00009 -0.00009 2.63842 R35 2.02613 0.00001 0.00000 0.00001 0.00001 2.02614 R36 2.25215 -0.00013 0.00000 -0.00010 -0.00010 2.25205 R37 2.63438 0.00003 0.00000 0.00012 0.00012 2.63450 R38 2.25215 -0.00013 0.00000 -0.00010 -0.00010 2.25205 R39 2.63436 0.00003 0.00000 0.00014 0.00014 2.63450 A1 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A2 1.93124 0.00000 0.00000 -0.00002 -0.00002 1.93122 A3 1.86463 0.00000 0.00000 0.00006 0.00006 1.86469 A4 1.93870 0.00000 0.00000 -0.00006 -0.00006 1.93864 A5 1.89820 0.00000 0.00000 0.00027 0.00027 1.89847 A6 1.53658 0.00000 0.00000 0.00007 0.00007 1.53664 A7 1.77255 -0.00001 0.00000 0.00006 0.00006 1.77261 A8 1.86347 0.00000 0.00000 -0.00024 -0.00024 1.86323 A9 0.98699 0.00001 0.00000 0.00025 0.00025 0.98723 A10 2.76907 0.00000 0.00000 -0.00031 -0.00031 2.76876 A11 2.60708 0.00000 0.00000 -0.00031 -0.00031 2.60677 A12 2.03533 -0.00001 0.00000 -0.00014 -0.00014 2.03519 A13 2.09676 0.00002 0.00000 0.00003 0.00003 2.09679 A14 2.19841 0.00000 0.00000 0.00041 0.00041 2.19882 A15 1.44897 0.00000 0.00000 -0.00012 -0.00012 1.44885 A16 2.15492 -0.00001 0.00000 -0.00018 -0.00018 2.15474 A17 0.86883 -0.00001 0.00000 0.00008 0.00008 0.86891 A18 2.07991 0.00000 0.00000 0.00004 0.00004 2.07995 A19 1.48612 0.00000 0.00000 0.00016 0.00016 1.48628 A20 1.37958 -0.00001 0.00000 -0.00037 -0.00037 1.37921 A21 2.03534 -0.00001 0.00000 -0.00015 -0.00015 2.03519 A22 2.09678 0.00002 0.00000 0.00002 0.00002 2.09679 A23 2.19833 0.00000 0.00000 0.00049 0.00049 2.19882 A24 1.44897 0.00000 0.00000 -0.00012 -0.00012 1.44885 A25 2.15489 -0.00001 0.00000 -0.00015 -0.00015 2.15474 A26 0.86879 0.00000 0.00000 0.00013 0.00013 0.86891 A27 2.07991 0.00000 0.00000 0.00004 0.00004 2.07995 A28 1.48613 0.00000 0.00000 0.00014 0.00014 1.48628 A29 1.37958 -0.00001 0.00000 -0.00037 -0.00037 1.37921 A30 1.96301 0.00000 0.00000 -0.00001 -0.00002 1.96300 A31 1.93871 0.00000 0.00000 -0.00006 -0.00006 1.93864 A32 1.89820 0.00000 0.00000 0.00027 0.00027 1.89847 A33 1.53660 0.00000 0.00000 0.00004 0.00004 1.53664 A34 1.77259 -0.00001 0.00000 0.00002 0.00002 1.77261 A35 1.93125 0.00000 0.00000 -0.00003 -0.00003 1.93122 A36 1.86463 0.00000 0.00000 0.00007 0.00007 1.86469 A37 1.86346 0.00000 0.00000 -0.00022 -0.00022 1.86323 A38 0.98694 0.00001 0.00000 0.00029 0.00029 0.98723 A39 2.76909 0.00000 0.00000 -0.00032 -0.00032 2.76876 A40 2.60703 0.00000 0.00000 -0.00026 -0.00026 2.60677 A41 1.60504 0.00000 0.00000 -0.00009 -0.00009 1.60495 A42 0.84482 0.00000 0.00000 0.00004 0.00004 0.84486 A43 0.93484 0.00000 0.00000 0.00014 0.00014 0.93498 A44 2.22114 0.00000 0.00000 -0.00006 -0.00006 2.22108 A45 0.86609 -0.00001 0.00000 -0.00006 -0.00006 0.86603 A46 1.87826 0.00000 0.00000 -0.00004 -0.00004 1.87822 A47 0.94268 0.00001 0.00000 0.00053 0.00053 0.94321 A48 1.74684 -0.00001 0.00000 -0.00014 -0.00014 1.74670 A49 0.96550 -0.00001 0.00000 -0.00002 -0.00002 0.96547 A50 1.30632 -0.00001 0.00000 0.00009 0.00009 1.30641 A51 2.44633 0.00000 0.00000 0.00004 0.00004 2.44637 A52 2.21544 -0.00001 0.00000 0.00010 0.00010 2.21554 A53 1.31667 0.00000 0.00000 0.00010 0.00010 1.31677 A54 2.06746 0.00000 0.00000 0.00045 0.00045 2.06791 A55 2.10314 0.00001 0.00000 -0.00008 -0.00008 2.10306 A56 2.29634 0.00001 0.00000 0.00006 0.00006 2.29640 A57 1.57555 0.00001 0.00000 -0.00006 -0.00006 1.57548 A58 1.88811 -0.00001 0.00000 -0.00013 -0.00013 1.88798 A59 0.80390 0.00000 0.00000 0.00022 0.00022 0.80412 A60 1.48090 0.00000 0.00000 0.00006 0.00006 1.48096 A61 1.35241 -0.00001 0.00000 -0.00027 -0.00027 1.35214 A62 0.86610 -0.00001 0.00000 -0.00007 -0.00007 0.86603 A63 1.87819 0.00000 0.00000 0.00003 0.00003 1.87822 A64 1.60497 0.00000 0.00000 -0.00002 -0.00002 1.60495 A65 0.84480 0.00000 0.00000 0.00006 0.00006 0.84486 A66 0.93483 0.00000 0.00000 0.00015 0.00015 0.93498 A67 2.22119 0.00000 0.00000 -0.00012 -0.00012 2.22108 A68 1.74678 -0.00001 0.00000 -0.00008 -0.00008 1.74670 A69 0.94268 0.00001 0.00000 0.00053 0.00053 0.94321 A70 0.96550 -0.00001 0.00000 -0.00003 -0.00003 0.96547 A71 1.30632 -0.00001 0.00000 0.00009 0.00009 1.30641 A72 2.44639 0.00000 0.00000 -0.00002 -0.00002 2.44637 A73 2.21548 -0.00001 0.00000 0.00006 0.00006 2.21554 A74 2.29625 0.00001 0.00000 0.00014 0.00014 2.29640 A75 1.57549 0.00001 0.00000 0.00000 0.00000 1.57548 A76 1.88811 -0.00001 0.00000 -0.00013 -0.00013 1.88798 A77 1.31665 0.00000 0.00000 0.00012 0.00012 1.31677 A78 2.06743 0.00000 0.00000 0.00048 0.00048 2.06791 A79 2.10313 0.00001 0.00000 -0.00006 -0.00006 2.10306 A80 0.80388 0.00000 0.00000 0.00024 0.00024 0.80412 A81 1.48096 0.00000 0.00000 0.00000 0.00000 1.48096 A82 1.35246 -0.00001 0.00000 -0.00032 -0.00032 1.35214 A83 2.09482 0.00001 0.00000 0.00008 0.00008 2.09490 A84 2.07499 -0.00001 0.00000 -0.00010 -0.00010 2.07489 A85 2.01677 0.00000 0.00000 0.00017 0.00017 2.01694 A86 1.56607 -0.00001 0.00000 0.00004 0.00004 1.56611 A87 2.08561 0.00001 0.00000 0.00009 0.00009 2.08570 A88 2.07498 -0.00001 0.00000 -0.00009 -0.00009 2.07489 A89 2.09482 0.00001 0.00000 0.00008 0.00008 2.09490 A90 1.56608 -0.00001 0.00000 0.00003 0.00003 1.56611 A91 2.01677 0.00000 0.00000 0.00018 0.00018 2.01694 A92 2.08561 0.00001 0.00000 0.00009 0.00009 2.08570 A93 1.80317 -0.00002 0.00000 -0.00010 -0.00010 1.80307 A94 1.94675 0.00003 0.00000 -0.00006 -0.00006 1.94669 A95 2.29277 -0.00003 0.00000 -0.00026 -0.00026 2.29252 A96 1.85180 0.00005 0.00000 0.00032 0.00032 1.85212 A97 2.13857 -0.00002 0.00000 -0.00007 -0.00007 2.13850 A98 1.80307 -0.00002 0.00000 0.00000 0.00000 1.80307 A99 1.94683 0.00003 0.00000 -0.00014 -0.00014 1.94669 A100 2.29276 -0.00002 0.00000 -0.00024 -0.00024 2.29252 A101 1.85179 0.00005 0.00000 0.00033 0.00033 1.85212 A102 2.13859 -0.00003 0.00000 -0.00009 -0.00009 2.13850 A103 1.93271 -0.00008 0.00000 -0.00047 -0.00047 1.93225 D1 -2.97607 0.00001 0.00000 -0.00006 -0.00006 -2.97613 D2 0.56496 0.00000 0.00000 0.00013 0.00013 0.56509 D3 -1.15604 0.00000 0.00000 0.00033 0.00033 -1.15571 D4 -0.79651 0.00001 0.00000 -0.00016 -0.00016 -0.79667 D5 2.74453 0.00000 0.00000 0.00002 0.00002 2.74455 D6 1.02352 0.00000 0.00000 0.00023 0.00023 1.02375 D7 1.22564 0.00001 0.00000 -0.00042 -0.00042 1.22522 D8 -1.51651 -0.00001 0.00000 -0.00024 -0.00024 -1.51675 D9 3.04567 0.00000 0.00000 -0.00003 -0.00003 3.04565 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 2.17542 0.00000 0.00000 -0.00004 -0.00004 2.17538 D12 -2.06184 0.00000 0.00000 -0.00019 -0.00019 -2.06203 D13 0.84524 0.00000 0.00000 -0.00033 -0.00033 0.84492 D14 1.15635 0.00000 0.00000 -0.00035 -0.00035 1.15599 D15 -2.17553 0.00000 0.00000 0.00014 0.00014 -2.17538 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 2.04588 0.00000 0.00000 -0.00010 -0.00010 2.04578 D18 -1.33022 0.00000 0.00000 -0.00024 -0.00024 -1.33047 D19 -1.01912 -0.00001 0.00000 -0.00027 -0.00027 -1.01939 D20 2.06172 0.00000 0.00000 0.00030 0.00030 2.06203 D21 -2.04598 0.00000 0.00000 0.00021 0.00021 -2.04578 D22 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D23 2.90702 0.00000 0.00000 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-0.48985 -0.00002 0.00000 -0.00069 -0.00069 -0.49054 D43 -2.01440 -0.00001 0.00000 0.00019 0.00019 -2.01421 D44 -0.60045 0.00001 0.00000 -0.00013 -0.00013 -0.60058 D45 2.79331 0.00000 0.00000 -0.00048 -0.00048 2.79284 D46 1.17631 0.00001 0.00000 0.00037 0.00037 1.17668 D47 -1.71311 0.00000 0.00000 0.00002 0.00002 -1.71309 D48 2.95068 0.00000 0.00000 0.00010 0.00010 2.95078 D49 0.06126 -0.00001 0.00000 -0.00025 -0.00025 0.06102 D50 1.58810 0.00000 0.00000 0.00015 0.00015 1.58825 D51 -1.30131 -0.00001 0.00000 -0.00020 -0.00020 -1.30151 D52 -2.39990 0.00001 0.00000 -0.00008 -0.00008 -2.39998 D53 1.55444 0.00004 0.00000 0.00012 0.00012 1.55456 D54 -1.79528 0.00001 0.00000 0.00029 0.00029 -1.79499 D55 2.15906 0.00003 0.00000 0.00050 0.00050 2.15955 D56 -0.31253 0.00000 0.00000 -0.00001 -0.00001 -0.31254 D57 -2.64139 0.00003 0.00000 0.00020 0.00020 -2.64119 D58 1.79888 0.00000 0.00000 0.00007 0.00007 1.79895 D59 -0.52997 0.00003 0.00000 0.00027 0.00027 -0.52970 D60 2.97612 -0.00001 0.00000 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0.00016 0.00016 -2.73094 D152 1.40668 0.00000 0.00000 0.00000 0.00000 1.40667 D153 1.89502 -0.00001 0.00000 -0.00012 -0.00012 1.89490 D154 -0.25038 -0.00001 0.00000 -0.00029 -0.00029 -0.25067 D155 1.34791 0.00000 0.00000 0.00038 0.00038 1.34829 D156 -1.78320 0.00001 0.00000 0.00060 0.00060 -1.78260 D157 0.89776 0.00003 0.00000 0.00061 0.00061 0.89837 D158 -2.23335 0.00003 0.00000 0.00083 0.00083 -2.23253 D159 -0.30637 0.00000 0.00000 -0.00014 -0.00014 -0.30651 D160 2.84571 0.00000 0.00000 0.00007 0.00007 2.84578 D161 -3.06490 0.00000 0.00000 0.00010 0.00010 -3.06480 D162 0.08717 0.00000 0.00000 0.00032 0.00032 0.08749 D163 0.91107 -0.00001 0.00000 0.00004 0.00004 0.91111 D164 -2.22004 -0.00001 0.00000 0.00026 0.00026 -2.21978 D165 1.71530 -0.00001 0.00000 0.00023 0.00023 1.71553 D166 -1.41581 -0.00001 0.00000 0.00044 0.00044 -1.41537 D167 -2.52795 0.00000 0.00000 0.00012 0.00012 -2.52783 D168 1.60983 -0.00001 0.00000 -0.00005 -0.00005 1.60978 D169 -2.38586 -0.00001 0.00000 0.00006 0.00006 -2.38580 D170 1.75192 -0.00001 0.00000 -0.00011 -0.00011 1.75181 D171 2.14542 0.00000 0.00000 0.00015 0.00015 2.14557 D172 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D173 -1.81090 0.00000 0.00000 0.00048 0.00048 -1.81042 D174 2.32689 0.00000 0.00000 0.00031 0.00031 2.32719 D175 -1.40668 0.00000 0.00000 0.00001 0.00001 -1.40667 D176 2.73110 0.00000 0.00000 -0.00016 -0.00016 2.73094 D177 0.25041 0.00001 0.00000 0.00026 0.00026 0.25067 D178 -1.89499 0.00001 0.00000 0.00009 0.00009 -1.89490 D179 -1.34805 0.00000 0.00000 -0.00024 -0.00024 -1.34829 D180 1.78309 0.00000 0.00000 -0.00049 -0.00049 1.78260 D181 -0.89788 -0.00003 0.00000 -0.00049 -0.00049 -0.89837 D182 2.23326 -0.00003 0.00000 -0.00074 -0.00074 2.23253 D183 3.06483 0.00000 0.00000 -0.00003 -0.00003 3.06480 D184 -0.08722 0.00000 0.00000 -0.00027 -0.00027 -0.08749 D185 0.30624 0.00000 0.00000 0.00027 0.00027 0.30651 D186 -2.84580 0.00000 0.00000 0.00002 0.00002 -2.84578 D187 -0.91121 0.00001 0.00000 0.00011 0.00011 -0.91111 D188 2.21993 0.00001 0.00000 -0.00014 -0.00014 2.21978 D189 -1.71542 0.00001 0.00000 -0.00011 -0.00011 -1.71553 D190 1.41572 0.00001 0.00000 -0.00036 -0.00036 1.41537 D191 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D192 0.80456 0.00001 0.00000 0.00008 0.00008 0.80464 D193 2.89079 0.00001 0.00000 0.00033 0.00033 2.89112 D194 -0.80456 -0.00001 0.00000 -0.00008 -0.00008 -0.80464 D195 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D196 2.08621 0.00000 0.00000 0.00026 0.00026 2.08648 D197 -2.89078 -0.00001 0.00000 -0.00033 -0.00033 -2.89112 D198 -2.08623 0.00000 0.00000 -0.00024 -0.00024 -2.08648 D199 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D200 1.13072 0.00001 0.00000 0.00049 0.00049 1.13120 D201 0.14611 -0.00001 0.00000 0.00044 0.00044 0.14656 D202 -3.00479 -0.00001 0.00000 0.00022 0.00022 -3.00456 D203 -1.13072 -0.00001 0.00000 -0.00048 -0.00048 -1.13120 D204 -0.14609 0.00001 0.00000 -0.00046 -0.00046 -0.14656 D205 3.00483 0.00001 0.00000 -0.00027 -0.00027 3.00456 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001597 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.183187D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5603 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0819 -DE/DX = -0.0001 ! ! R4 R(1,6) 1.085 -DE/DX = 0.0 ! ! R5 R(1,9) 2.7823 -DE/DX = 0.0 ! ! R6 R(1,10) 2.719 -DE/DX = 0.0 ! ! R7 R(2,9) 2.2315 -DE/DX = 0.0 ! ! R8 R(2,10) 2.4608 -DE/DX = 0.0 ! ! R9 R(2,14) 1.074 -DE/DX = 0.0 ! ! R10 R(2,17) 1.3707 -DE/DX = 0.0 ! ! R11 R(2,20) 2.7713 -DE/DX = 0.0 ! ! R12 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R13 R(3,11) 2.2316 -DE/DX = 0.0 ! ! R14 R(3,12) 2.4609 -DE/DX = 0.0 ! ! R15 R(3,13) 1.074 -DE/DX = 0.0 ! ! R16 R(3,15) 1.3707 -DE/DX = 0.0 ! ! R17 R(3,19) 2.7714 -DE/DX = 0.0 ! ! R18 R(4,7) 1.0819 -DE/DX = -0.0001 ! ! R19 R(4,8) 1.085 -DE/DX = 0.0 ! ! R20 R(4,11) 2.7823 -DE/DX = 0.0 ! ! R21 R(4,12) 2.719 -DE/DX = 0.0 ! ! R22 R(5,9) 2.7655 -DE/DX = 0.0 ! ! R23 R(7,11) 2.7655 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R25 R(9,11) 1.37 -DE/DX = 0.0 ! ! R26 R(9,14) 2.6138 -DE/DX = 0.0 ! ! R27 R(9,17) 2.7754 -DE/DX = 0.0 ! ! R28 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R29 R(11,12) 1.0651 -DE/DX = 0.0 ! ! R30 R(11,13) 2.6139 -DE/DX = 0.0 ! ! R31 R(11,15) 2.7755 -DE/DX = 0.0 ! ! R32 R(11,19) 1.4808 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0722 -DE/DX = 0.0 ! ! R34 R(15,17) 1.3962 -DE/DX = 0.0001 ! ! R35 R(17,18) 1.0722 -DE/DX = 0.0 ! ! R36 R(19,21) 1.1918 -DE/DX = -0.0001 ! ! R37 R(19,23) 1.3941 -DE/DX = 0.0 ! ! R38 R(20,22) 1.1918 -DE/DX = -0.0001 ! ! R39 R(20,23) 1.394 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.4721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.6521 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.8356 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.0796 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.759 -DE/DX = 0.0 ! ! A6 A(4,1,9) 88.0393 -DE/DX = 0.0 ! ! A7 A(4,1,10) 101.5596 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.7689 -DE/DX = 0.0 ! ! A9 A(5,1,10) 56.5501 -DE/DX = 0.0 ! ! A10 A(6,1,9) 158.6562 -DE/DX = 0.0 ! ! A11 A(6,1,10) 149.3745 -DE/DX = 0.0 ! ! A12 A(1,2,14) 116.616 -DE/DX = 0.0 ! ! A13 A(1,2,17) 120.1355 -DE/DX = 0.0 ! ! A14 A(1,2,20) 125.9593 -DE/DX = 0.0 ! ! A15 A(10,2,14) 83.0201 -DE/DX = 0.0 ! ! A16 A(10,2,17) 123.4676 -DE/DX = 0.0 ! ! A17 A(10,2,20) 49.7803 -DE/DX = 0.0 ! ! A18 A(14,2,17) 119.1702 -DE/DX = 0.0 ! ! A19 A(14,2,20) 85.1483 -DE/DX = 0.0 ! ! A20 A(17,2,20) 79.0441 -DE/DX = 0.0 ! ! A21 A(4,3,13) 116.6162 -DE/DX = 0.0 ! ! A22 A(4,3,15) 120.1365 -DE/DX = 0.0 ! ! A23 A(4,3,19) 125.9551 -DE/DX = 0.0 ! ! A24 A(12,3,13) 83.0201 -DE/DX = 0.0 ! ! A25 A(12,3,15) 123.466 -DE/DX = 0.0 ! ! A26 A(12,3,19) 49.7777 -DE/DX = 0.0 ! ! A27 A(13,3,15) 119.1702 -DE/DX = 0.0 ! ! A28 A(13,3,19) 85.1492 -DE/DX = 0.0 ! ! A29 A(15,3,19) 79.0443 -DE/DX = 0.0 ! ! A30 A(1,4,3) 112.4724 -DE/DX = 0.0 ! ! A31 A(1,4,7) 111.0798 -DE/DX = 0.0 ! ! A32 A(1,4,8) 108.759 -DE/DX = 0.0 ! ! A33 A(1,4,11) 88.0409 -DE/DX = 0.0 ! ! A34 A(1,4,12) 101.562 -DE/DX = 0.0 ! ! A35 A(3,4,7) 110.6525 -DE/DX = 0.0 ! ! A36 A(3,4,8) 106.8353 -DE/DX = 0.0 ! ! A37 A(7,4,8) 106.7683 -DE/DX = 0.0 ! ! A38 A(7,4,12) 56.5478 -DE/DX = 0.0 ! ! A39 A(8,4,11) 158.6569 -DE/DX = 0.0 ! ! A40 A(8,4,12) 149.3717 -DE/DX = 0.0 ! ! A41 A(1,9,11) 91.9618 -DE/DX = 0.0 ! ! A42 A(1,9,14) 48.4045 -DE/DX = 0.0 ! ! A43 A(1,9,17) 53.5623 -DE/DX = 0.0 ! ! A44 A(1,9,20) 127.262 -DE/DX = 0.0 ! ! A45 A(2,9,5) 49.6233 -DE/DX = 0.0 ! ! A46 A(2,9,11) 107.6164 -DE/DX = 0.0 ! ! A47 A(5,9,10) 54.0117 -DE/DX = 0.0 ! ! A48 A(5,9,11) 100.0867 -DE/DX = 0.0 ! ! A49 A(5,9,14) 55.3188 -DE/DX = 0.0 ! ! A50 A(5,9,17) 74.8468 -DE/DX = 0.0 ! ! A51 A(5,9,20) 140.1643 -DE/DX = 0.0 ! ! A52 A(10,9,11) 126.9354 -DE/DX = 0.0 ! ! A53 A(10,9,14) 75.4397 -DE/DX = 0.0 ! ! A54 A(10,9,17) 118.4568 -DE/DX = 0.0 ! ! A55 A(10,9,20) 120.5011 -DE/DX = 0.0 ! ! A56 A(11,9,14) 131.5706 -DE/DX = 0.0 ! ! A57 A(11,9,17) 90.2721 -DE/DX = 0.0 ! ! A58 A(11,9,20) 108.1806 -DE/DX = 0.0 ! ! A59 A(14,9,17) 46.0601 -DE/DX = 0.0 ! ! A60 A(14,9,20) 84.8494 -DE/DX = 0.0 ! ! A61 A(17,9,20) 77.4874 -DE/DX = 0.0 ! ! A62 A(3,11,7) 49.6237 -DE/DX = 0.0 ! ! A63 A(3,11,9) 107.6121 -DE/DX = 0.0 ! ! A64 A(4,11,9) 91.9581 -DE/DX = 0.0 ! ! A65 A(4,11,13) 48.4037 -DE/DX = 0.0 ! ! A66 A(4,11,15) 53.5618 -DE/DX = 0.0 ! ! A67 A(4,11,19) 127.265 -DE/DX = 0.0 ! ! A68 A(7,11,9) 100.0833 -DE/DX = 0.0 ! ! A69 A(7,11,12) 54.0116 -DE/DX = 0.0 ! ! A70 A(7,11,13) 55.319 -DE/DX = 0.0 ! ! A71 A(7,11,15) 74.8465 -DE/DX = 0.0 ! ! A72 A(7,11,19) 140.1678 -DE/DX = 0.0 ! ! A73 A(9,11,12) 126.9374 -DE/DX = 0.0 ! ! A74 A(9,11,13) 131.5656 -DE/DX = 0.0 ! ! A75 A(9,11,15) 90.2688 -DE/DX = 0.0 ! ! A76 A(9,11,19) 108.1805 -DE/DX = 0.0 ! ! A77 A(12,11,13) 75.4388 -DE/DX = 0.0 ! ! A78 A(12,11,15) 118.455 -DE/DX = 0.0 ! ! A79 A(12,11,19) 120.5002 -DE/DX = 0.0 ! ! A80 A(13,11,15) 46.0588 -DE/DX = 0.0 ! ! A81 A(13,11,19) 84.8527 -DE/DX = 0.0 ! ! A82 A(15,11,19) 77.4904 -DE/DX = 0.0 ! ! A83 A(3,15,16) 120.0243 -DE/DX = 0.0 ! ! A84 A(3,15,17) 118.8883 -DE/DX = 0.0 ! ! A85 A(11,15,16) 115.5525 -DE/DX = 0.0 ! ! A86 A(11,15,17) 89.7293 -DE/DX = 0.0 ! ! A87 A(16,15,17) 119.4967 -DE/DX = 0.0 ! ! A88 A(2,17,15) 118.8879 -DE/DX = 0.0 ! ! A89 A(2,17,18) 120.0244 -DE/DX = 0.0 ! ! A90 A(9,17,15) 89.7298 -DE/DX = 0.0 ! ! A91 A(9,17,18) 115.5522 -DE/DX = 0.0 ! ! A92 A(15,17,18) 119.4967 -DE/DX = 0.0 ! ! A93 A(3,19,21) 103.3138 -DE/DX = 0.0 ! ! A94 A(3,19,23) 111.5406 -DE/DX = 0.0 ! ! A95 A(11,19,21) 131.3661 -DE/DX = 0.0 ! ! A96 A(11,19,23) 106.1003 -DE/DX = 0.0 ! ! A97 A(21,19,23) 122.5309 -DE/DX = 0.0 ! ! A98 A(2,20,22) 103.3081 -DE/DX = 0.0 ! ! A99 A(2,20,23) 111.5451 -DE/DX = 0.0 ! ! A100 A(9,20,22) 131.3654 -DE/DX = 0.0 ! ! A101 A(9,20,23) 106.1 -DE/DX = 0.0 ! ! A102 A(22,20,23) 122.532 -DE/DX = 0.0 ! ! A103 A(19,23,20) 110.7363 -DE/DX = -0.0001 ! ! D1 D(4,1,2,14) -170.5163 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 32.3699 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -66.2363 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -45.6365 -DE/DX = 0.0 ! ! D5 D(5,1,2,17) 157.2497 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 58.6435 -DE/DX = 0.0 ! ! D7 D(6,1,2,14) 70.2242 -DE/DX = 0.0 ! ! D8 D(6,1,2,17) -86.8895 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 174.5043 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0035 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.6424 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.1347 -DE/DX = 0.0 ! ! D13 D(2,1,4,11) 48.4289 -DE/DX = 0.0 ! ! D14 D(2,1,4,12) 66.2537 -DE/DX = 0.0 ! ! D15 D(5,1,4,3) -124.6485 -DE/DX = 0.0 ! ! D16 D(5,1,4,7) -0.0026 -DE/DX = 0.0 ! ! D17 D(5,1,4,8) 117.2202 -DE/DX = 0.0 ! ! D18 D(5,1,4,11) -76.2162 -DE/DX = 0.0 ! ! D19 D(5,1,4,12) -58.3913 -DE/DX = 0.0 ! ! D20 D(6,1,4,3) 118.1279 -DE/DX = 0.0 ! ! D21 D(6,1,4,7) -117.2262 -DE/DX = 0.0 ! ! D22 D(6,1,4,8) -0.0033 -DE/DX = 0.0 ! ! D23 D(6,1,4,11) 166.5602 -DE/DX = 0.0 ! ! D24 D(6,1,4,12) -175.6149 -DE/DX = 0.0 ! ! D25 D(9,1,4,3) -48.4324 -DE/DX = 0.0 ! ! D26 D(9,1,4,7) 76.2135 -DE/DX = 0.0 ! ! D27 D(9,1,4,8) -166.5636 -DE/DX = 0.0 ! ! D28 D(9,1,4,11) 0.0 -DE/DX = 0.0 ! ! D29 D(9,1,4,12) 17.8248 -DE/DX = 0.0 ! ! D30 D(10,1,4,3) -66.2581 -DE/DX = 0.0 ! ! D31 D(10,1,4,7) 58.3878 -DE/DX = 0.0 ! ! D32 D(10,1,4,8) 175.6107 -DE/DX = 0.0 ! ! D33 D(10,1,4,11) -17.8257 -DE/DX = 0.0 ! ! D34 D(10,1,4,12) -0.0009 -DE/DX = 0.0 ! ! D35 D(4,1,9,11) 0.0001 -DE/DX = 0.0 ! ! D36 D(4,1,9,14) 149.0239 -DE/DX = 0.0 ! ! D37 D(4,1,9,17) 88.8895 -DE/DX = 0.0 ! ! D38 D(4,1,9,20) 114.729 -DE/DX = 0.0 ! ! D39 D(6,1,9,11) -142.7953 -DE/DX = 0.0 ! ! D40 D(6,1,9,14) 6.2286 -DE/DX = 0.0 ! ! D41 D(6,1,9,17) -53.9058 -DE/DX = 0.0 ! ! D42 D(6,1,9,20) -28.0663 -DE/DX = 0.0 ! ! D43 D(9,2,10,1) -115.4164 -DE/DX = 0.0 ! ! D44 D(1,2,17,15) -34.4034 -DE/DX = 0.0 ! ! D45 D(1,2,17,18) 160.0451 -DE/DX = 0.0 ! ! D46 D(10,2,17,15) 67.3974 -DE/DX = 0.0 ! ! D47 D(10,2,17,18) -98.154 -DE/DX = 0.0 ! ! D48 D(14,2,17,15) 169.0617 -DE/DX = 0.0 ! ! D49 D(14,2,17,18) 3.5102 -DE/DX = 0.0 ! ! D50 D(20,2,17,15) 90.9916 -DE/DX = 0.0 ! ! D51 D(20,2,17,18) -74.5598 -DE/DX = 0.0 ! ! D52 D(1,2,20,22) -137.5039 -DE/DX = 0.0 ! ! D53 D(1,2,20,23) 89.0626 -DE/DX = 0.0 ! ! D54 D(10,2,20,22) -102.8618 -DE/DX = 0.0 ! ! D55 D(10,2,20,23) 123.7048 -DE/DX = 0.0 ! ! D56 D(14,2,20,22) -17.9069 -DE/DX = 0.0 ! ! D57 D(14,2,20,23) -151.3404 -DE/DX = 0.0 ! ! D58 D(17,2,20,22) 103.0685 -DE/DX = 0.0 ! ! D59 D(17,2,20,23) -30.365 -DE/DX = 0.0 ! ! D60 D(13,3,4,1) 170.5189 -DE/DX = 0.0 ! ! D61 D(13,3,4,7) 45.6383 -DE/DX = 0.0 ! ! D62 D(13,3,4,8) -70.2217 -DE/DX = 0.0 ! ! D63 D(15,3,4,1) -32.364 -DE/DX = 0.0 ! ! D64 D(15,3,4,7) -157.2446 -DE/DX = 0.0 ! ! D65 D(15,3,4,8) 86.8955 -DE/DX = 0.0 ! ! D66 D(19,3,4,1) 66.2403 -DE/DX = 0.0 ! ! D67 D(19,3,4,7) -58.6403 -DE/DX = 0.0 ! ! D68 D(19,3,4,8) -174.5003 -DE/DX = 0.0 ! ! D69 D(4,3,15,16) -160.0469 -DE/DX = 0.0 ! ! D70 D(4,3,15,17) 34.4002 -DE/DX = 0.0 ! ! D71 D(12,3,15,16) 98.1547 -DE/DX = 0.0 ! ! D72 D(12,3,15,17) -67.3983 -DE/DX = 0.0 ! ! D73 D(13,3,15,16) -3.5085 -DE/DX = 0.0 ! ! D74 D(13,3,15,17) -169.0614 -DE/DX = 0.0 ! ! D75 D(19,3,15,16) 74.5627 -DE/DX = 0.0 ! ! D76 D(19,3,15,17) -90.9902 -DE/DX = 0.0 ! ! D77 D(4,3,19,21) 137.5004 -DE/DX = 0.0 ! ! D78 D(4,3,19,23) -89.0662 -DE/DX = 0.0 ! ! D79 D(12,3,19,21) 102.8579 -DE/DX = 0.0 ! ! D80 D(12,3,19,23) -123.7088 -DE/DX = 0.0 ! ! D81 D(13,3,19,21) 17.9038 -DE/DX = 0.0 ! ! D82 D(13,3,19,23) 151.3371 -DE/DX = 0.0 ! ! D83 D(15,3,19,21) -103.0714 -DE/DX = 0.0 ! ! D84 D(15,3,19,23) 30.3619 -DE/DX = 0.0 ! ! D85 D(1,4,11,9) 0.0001 -DE/DX = 0.0 ! ! D86 D(1,4,11,13) -149.0212 -DE/DX = 0.0 ! ! D87 D(1,4,11,15) -88.888 -DE/DX = 0.0 ! ! D88 D(1,4,11,19) -114.7267 -DE/DX = 0.0 ! ! D89 D(8,4,11,9) 142.8044 -DE/DX = 0.0 ! ! D90 D(8,4,11,13) -6.2168 -DE/DX = 0.0 ! ! D91 D(8,4,11,15) 53.9164 -DE/DX = 0.0 ! ! D92 D(8,4,11,19) 28.0776 -DE/DX = 0.0 ! ! D93 D(11,4,12,3) -55.7572 -DE/DX = 0.0 ! ! D94 D(1,9,11,3) 29.5591 -DE/DX = 0.0 ! ! D95 D(1,9,11,4) 0.0 -DE/DX = 0.0 ! ! D96 D(1,9,11,7) -21.1043 -DE/DX = 0.0 ! ! D97 D(1,9,11,12) -73.2966 -DE/DX = 0.0 ! ! D98 D(1,9,11,13) 30.9624 -DE/DX = 0.0 ! ! D99 D(1,9,11,15) 53.548 -DE/DX = 0.0 ! ! D100 D(1,9,11,19) 130.4601 -DE/DX = 0.0 ! ! D101 D(2,9,11,3) -0.0002 -DE/DX = 0.0 ! ! D102 D(2,9,11,4) -29.5594 -DE/DX = 0.0 ! ! D103 D(2,9,11,7) -50.6636 -DE/DX = 0.0 ! ! D104 D(2,9,11,12) -102.8559 -DE/DX = 0.0 ! ! D105 D(2,9,11,13) 1.403 -DE/DX = 0.0 ! ! D106 D(2,9,11,15) 23.9887 -DE/DX = 0.0 ! ! D107 D(2,9,11,19) 100.9008 -DE/DX = 0.0 ! ! D108 D(5,9,11,3) 50.6637 -DE/DX = 0.0 ! ! D109 D(5,9,11,4) 21.1045 -DE/DX = 0.0 ! ! D110 D(5,9,11,7) 0.0002 -DE/DX = 0.0 ! ! D111 D(5,9,11,12) -52.192 -DE/DX = 0.0 ! ! D112 D(5,9,11,13) 52.0669 -DE/DX = 0.0 ! ! D113 D(5,9,11,15) 74.6526 -DE/DX = 0.0 ! ! D114 D(5,9,11,19) 151.5646 -DE/DX = 0.0 ! ! D115 D(10,9,11,3) 102.8596 -DE/DX = 0.0 ! ! D116 D(10,9,11,4) 73.3005 -DE/DX = 0.0 ! ! D117 D(10,9,11,7) 52.1962 -DE/DX = 0.0 ! ! D118 D(10,9,11,12) 0.0039 -DE/DX = 0.0 ! ! D119 D(10,9,11,13) 104.2628 -DE/DX = 0.0 ! ! D120 D(10,9,11,15) 126.8485 -DE/DX = 0.0 ! ! D121 D(10,9,11,19) -156.2394 -DE/DX = 0.0 ! ! D122 D(14,9,11,3) -1.4038 -DE/DX = 0.0 ! ! D123 D(14,9,11,4) -30.9629 -DE/DX = 0.0 ! ! D124 D(14,9,11,7) -52.0672 -DE/DX = 0.0 ! ! D125 D(14,9,11,12) -104.2595 -DE/DX = 0.0 ! ! D126 D(14,9,11,13) -0.0006 -DE/DX = 0.0 ! ! D127 D(14,9,11,15) 22.5851 -DE/DX = 0.0 ! ! D128 D(14,9,11,19) 99.4972 -DE/DX = 0.0 ! ! D129 D(17,9,11,3) -23.9895 -DE/DX = 0.0 ! ! D130 D(17,9,11,4) -53.5486 -DE/DX = 0.0 ! ! D131 D(17,9,11,7) -74.6529 -DE/DX = 0.0 ! ! D132 D(17,9,11,12) -126.8452 -DE/DX = 0.0 ! ! D133 D(17,9,11,13) -22.5862 -DE/DX = 0.0 ! ! D134 D(17,9,11,15) -0.0006 -DE/DX = 0.0 ! ! D135 D(17,9,11,19) 76.9115 -DE/DX = 0.0 ! ! D136 D(20,9,11,3) -100.8994 -DE/DX = 0.0 ! ! D137 D(20,9,11,4) -130.4586 -DE/DX = 0.0 ! ! D138 D(20,9,11,7) -151.5629 -DE/DX = 0.0 ! ! D139 D(20,9,11,12) 156.2449 -DE/DX = 0.0 ! ! D140 D(20,9,11,13) -99.4962 -DE/DX = 0.0 ! ! D141 D(20,9,11,15) -76.9105 -DE/DX = 0.0 ! ! D142 D(20,9,11,19) 0.0015 -DE/DX = 0.0 ! ! D143 D(1,9,17,15) -92.2366 -DE/DX = 0.0 ! ! D144 D(1,9,17,18) 144.8409 -DE/DX = 0.0 ! ! D145 D(5,9,17,15) -100.3781 -DE/DX = 0.0 ! ! D146 D(5,9,17,18) 136.6994 -DE/DX = 0.0 ! ! D147 D(10,9,17,15) -133.3194 -DE/DX = 0.0 ! ! D148 D(10,9,17,18) 103.7582 -DE/DX = 0.0 ! ! D149 D(11,9,17,15) 0.0011 -DE/DX = 0.0 ! ! D150 D(11,9,17,18) -122.9213 -DE/DX = 0.0 ! ! D151 D(14,9,17,15) -156.4809 -DE/DX = 0.0 ! ! D152 D(14,9,17,18) 80.5966 -DE/DX = 0.0 ! ! D153 D(20,9,17,15) 108.5767 -DE/DX = 0.0 ! ! D154 D(20,9,17,18) -14.3458 -DE/DX = 0.0 ! ! D155 D(1,9,20,22) 77.2298 -DE/DX = 0.0 ! ! D156 D(1,9,20,23) -102.1696 -DE/DX = 0.0 ! ! D157 D(5,9,20,22) 51.4377 -DE/DX = 0.0 ! ! D158 D(5,9,20,23) -127.9616 -DE/DX = 0.0 ! ! D159 D(10,9,20,22) -17.5536 -DE/DX = 0.0 ! ! D160 D(10,9,20,23) 163.0471 -DE/DX = 0.0 ! ! D161 D(11,9,20,22) -175.6061 -DE/DX = 0.0 ! ! D162 D(11,9,20,23) 4.9945 -DE/DX = 0.0 ! ! D163 D(14,9,20,22) 52.2002 -DE/DX = 0.0 ! ! D164 D(14,9,20,23) -127.1991 -DE/DX = 0.0 ! ! D165 D(17,9,20,22) 98.2794 -DE/DX = 0.0 ! ! D166 D(17,9,20,23) -81.12 -DE/DX = 0.0 ! ! D167 D(4,11,15,16) -144.841 -DE/DX = 0.0 ! ! D168 D(4,11,15,17) 92.2367 -DE/DX = 0.0 ! ! D169 D(7,11,15,16) -136.7 -DE/DX = 0.0 ! ! D170 D(7,11,15,17) 100.3778 -DE/DX = 0.0 ! ! D171 D(9,11,15,16) 122.9234 -DE/DX = 0.0 ! ! D172 D(9,11,15,17) 0.0011 -DE/DX = 0.0 ! ! D173 D(12,11,15,16) -103.757 -DE/DX = 0.0 ! ! D174 D(12,11,15,17) 133.3207 -DE/DX = 0.0 ! ! D175 D(13,11,15,16) -80.597 -DE/DX = 0.0 ! ! D176 D(13,11,15,17) 156.4807 -DE/DX = 0.0 ! ! D177 D(19,11,15,16) 14.3474 -DE/DX = 0.0 ! ! D178 D(19,11,15,17) -108.5748 -DE/DX = 0.0 ! ! D179 D(4,11,19,21) -77.2376 -DE/DX = 0.0 ! ! D180 D(4,11,19,23) 102.1635 -DE/DX = 0.0 ! ! D181 D(7,11,19,21) -51.4445 -DE/DX = 0.0 ! ! D182 D(7,11,19,23) 127.9566 -DE/DX = 0.0 ! ! D183 D(9,11,19,21) 175.6018 -DE/DX = 0.0 ! ! D184 D(9,11,19,23) -4.9971 -DE/DX = 0.0 ! ! D185 D(12,11,19,21) 17.5463 -DE/DX = 0.0 ! ! D186 D(12,11,19,23) -163.0525 -DE/DX = 0.0 ! ! D187 D(13,11,19,21) -52.2088 -DE/DX = 0.0 ! ! D188 D(13,11,19,23) 127.1924 -DE/DX = 0.0 ! ! D189 D(15,11,19,21) -98.2861 -DE/DX = 0.0 ! ! D190 D(15,11,19,23) 81.115 -DE/DX = 0.0 ! ! D191 D(3,15,17,2) 0.0009 -DE/DX = 0.0 ! ! D192 D(3,15,17,9) 46.0982 -DE/DX = 0.0 ! ! D193 D(3,15,17,18) 165.6298 -DE/DX = 0.0 ! ! D194 D(11,15,17,2) -46.0979 -DE/DX = 0.0 ! ! D195 D(11,15,17,9) -0.0006 -DE/DX = 0.0 ! ! D196 D(11,15,17,18) 119.5311 -DE/DX = 0.0 ! ! D197 D(16,15,17,2) -165.6296 -DE/DX = 0.0 ! ! D198 D(16,15,17,9) -119.5323 -DE/DX = 0.0 ! ! D199 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D200 D(3,19,23,20) 64.7852 -DE/DX = 0.0 ! ! D201 D(11,19,23,20) 8.3716 -DE/DX = 0.0 ! ! D202 D(21,19,23,20) -172.1615 -DE/DX = 0.0 ! ! D203 D(2,20,23,19) -64.7857 -DE/DX = 0.0 ! ! D204 D(9,20,23,19) -8.3706 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 11:58:13 2012.