Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42290/Gau-14730.inp -scrdir=/home/scan-user-1/run/42290/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 14731. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5373236.cx1/rwf ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=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=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25337 1.36012 0.31594 C -1.25382 -1.36037 0.31564 C -0.81657 -0.69847 1.43342 C -0.81625 0.69781 1.43356 H -1.09268 2.41925 0.23862 H -1.0938 -2.41959 0.23832 H -0.27207 -1.22654 2.19122 H -0.27134 1.22547 2.19134 C -2.37793 0.78032 -0.52221 H -2.34221 1.16983 -1.53066 H -3.3077 1.12887 -0.08491 C -2.37782 -0.77999 -0.52286 H -3.30795 -1.12905 -0.08676 H -2.34113 -1.16862 -1.53163 O 2.00153 0.00015 0.35257 C 1.45522 1.14705 -0.22172 C 1.45555 -1.14687 -0.22176 C 0.34512 0.68501 -1.08595 O 1.86848 2.24005 0.01235 C 0.34555 -0.6851 -1.08626 O 1.86898 -2.23978 0.01243 H -0.05876 1.32498 -1.83543 H -0.05836 -1.32499 -1.83576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3707 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5177 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7696 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.2308 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.461 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3707 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.074 calculate D2E/DX2 analytically ! ! R9 R(2,12) 1.5177 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.7704 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.2314 calculate D2E/DX2 analytically ! ! R12 R(2,23) 2.4615 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R14 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(3,17) 2.8466 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.7748 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.8463 calculate D2E/DX2 analytically ! ! R19 R(4,18) 2.7743 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.8848 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.6133 calculate D2E/DX2 analytically ! ! R22 R(6,17) 2.8863 calculate D2E/DX2 analytically ! ! R23 R(6,20) 2.6143 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0816 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.085 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.5603 calculate D2E/DX2 analytically ! ! R27 R(9,18) 2.7824 calculate D2E/DX2 analytically ! ! R28 R(9,22) 2.7202 calculate D2E/DX2 analytically ! ! R29 R(10,18) 2.7667 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.085 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0817 calculate D2E/DX2 analytically ! ! R32 R(12,20) 2.7827 calculate D2E/DX2 analytically ! ! R33 R(12,23) 2.7204 calculate D2E/DX2 analytically ! ! R34 R(14,20) 2.7659 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.3941 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.3941 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.4808 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.1917 calculate D2E/DX2 analytically ! ! R39 R(17,20) 1.4808 calculate D2E/DX2 analytically ! ! R40 R(17,21) 1.1917 calculate D2E/DX2 analytically ! ! R41 R(18,20) 1.3701 calculate D2E/DX2 analytically ! ! R42 R(18,22) 1.0651 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.0651 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.1745 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 120.1327 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 123.4405 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.6051 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 83.0228 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 126.0184 calculate D2E/DX2 analytically ! ! A7 A(16,1,22) 49.7964 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 119.1718 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.1421 calculate D2E/DX2 analytically ! ! A10 A(3,2,23) 123.4285 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 116.5972 calculate D2E/DX2 analytically ! ! A12 A(6,2,23) 83.0438 calculate D2E/DX2 analytically ! ! A13 A(12,2,17) 125.9908 calculate D2E/DX2 analytically ! ! A14 A(17,2,23) 49.7879 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.8855 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 120.0361 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 119.4932 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 99.0561 calculate D2E/DX2 analytically ! ! A19 A(4,3,20) 89.7238 calculate D2E/DX2 analytically ! ! A20 A(7,3,17) 85.873 calculate D2E/DX2 analytically ! ! A21 A(7,3,20) 115.5617 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.8837 calculate D2E/DX2 analytically ! ! A23 A(1,4,8) 120.0365 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 119.4934 calculate D2E/DX2 analytically ! ! A25 A(3,4,16) 99.088 calculate D2E/DX2 analytically ! ! A26 A(3,4,18) 89.7355 calculate D2E/DX2 analytically ! ! A27 A(8,4,16) 85.8576 calculate D2E/DX2 analytically ! ! A28 A(8,4,18) 115.5547 calculate D2E/DX2 analytically ! ! A29 A(1,9,10) 110.6613 calculate D2E/DX2 analytically ! ! A30 A(1,9,11) 106.8371 calculate D2E/DX2 analytically ! ! A31 A(1,9,12) 112.4707 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 106.7616 calculate D2E/DX2 analytically ! ! A33 A(10,9,12) 111.0833 calculate D2E/DX2 analytically ! ! A34 A(10,9,22) 56.6095 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 108.7525 calculate D2E/DX2 analytically ! ! A36 A(11,9,18) 158.6413 calculate D2E/DX2 analytically ! ! A37 A(11,9,22) 149.4116 calculate D2E/DX2 analytically ! ! A38 A(12,9,18) 88.0281 calculate D2E/DX2 analytically ! ! A39 A(12,9,22) 101.5349 calculate D2E/DX2 analytically ! ! A40 A(2,12,9) 112.4729 calculate D2E/DX2 analytically ! ! A41 A(2,12,13) 106.8465 calculate D2E/DX2 analytically ! ! A42 A(2,12,14) 110.655 calculate D2E/DX2 analytically ! ! A43 A(9,12,13) 108.7534 calculate D2E/DX2 analytically ! ! A44 A(9,12,14) 111.0806 calculate D2E/DX2 analytically ! ! A45 A(9,12,20) 88.0547 calculate D2E/DX2 analytically ! ! A46 A(9,12,23) 101.5721 calculate D2E/DX2 analytically ! ! A47 A(13,12,14) 106.7586 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 158.6495 calculate D2E/DX2 analytically ! ! A49 A(13,12,23) 149.3683 calculate D2E/DX2 analytically ! ! A50 A(14,12,23) 56.5653 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 110.7127 calculate D2E/DX2 analytically ! ! A52 A(1,16,15) 111.5029 calculate D2E/DX2 analytically ! ! A53 A(1,16,19) 103.3233 calculate D2E/DX2 analytically ! ! A54 A(4,16,5) 43.2778 calculate D2E/DX2 analytically ! ! A55 A(4,16,15) 86.751 calculate D2E/DX2 analytically ! ! A56 A(4,16,19) 107.8953 calculate D2E/DX2 analytically ! ! A57 A(5,16,15) 130.0274 calculate D2E/DX2 analytically ! ! A58 A(5,16,19) 82.5577 calculate D2E/DX2 analytically ! ! A59 A(15,16,18) 106.1108 calculate D2E/DX2 analytically ! ! A60 A(15,16,19) 122.5277 calculate D2E/DX2 analytically ! ! A61 A(18,16,19) 131.3588 calculate D2E/DX2 analytically ! ! A62 A(2,17,15) 111.4994 calculate D2E/DX2 analytically ! ! A63 A(2,17,21) 103.3255 calculate D2E/DX2 analytically ! ! A64 A(3,17,6) 43.2618 calculate D2E/DX2 analytically ! ! A65 A(3,17,15) 86.7583 calculate D2E/DX2 analytically ! ! A66 A(3,17,21) 107.8845 calculate D2E/DX2 analytically ! ! A67 A(6,17,15) 130.0186 calculate D2E/DX2 analytically ! ! A68 A(6,17,21) 82.5712 calculate D2E/DX2 analytically ! ! A69 A(15,17,20) 106.1108 calculate D2E/DX2 analytically ! ! A70 A(15,17,21) 122.528 calculate D2E/DX2 analytically ! ! A71 A(20,17,21) 131.3585 calculate D2E/DX2 analytically ! ! A72 A(1,18,10) 49.6063 calculate D2E/DX2 analytically ! ! A73 A(1,18,20) 107.6385 calculate D2E/DX2 analytically ! ! A74 A(4,18,5) 46.0777 calculate D2E/DX2 analytically ! ! A75 A(4,18,9) 53.5704 calculate D2E/DX2 analytically ! ! A76 A(4,18,10) 74.8445 calculate D2E/DX2 analytically ! ! A77 A(4,18,20) 90.2838 calculate D2E/DX2 analytically ! ! A78 A(4,18,22) 118.5247 calculate D2E/DX2 analytically ! ! A79 A(5,18,9) 48.4044 calculate D2E/DX2 analytically ! ! A80 A(5,18,10) 55.3039 calculate D2E/DX2 analytically ! ! A81 A(5,18,20) 131.5987 calculate D2E/DX2 analytically ! ! A82 A(5,18,22) 75.4803 calculate D2E/DX2 analytically ! ! A83 A(9,18,16) 127.21 calculate D2E/DX2 analytically ! ! A84 A(9,18,20) 91.9835 calculate D2E/DX2 analytically ! ! A85 A(10,18,16) 140.1123 calculate D2E/DX2 analytically ! ! A86 A(10,18,20) 100.1083 calculate D2E/DX2 analytically ! ! A87 A(10,18,22) 54.0751 calculate D2E/DX2 analytically ! ! A88 A(16,18,20) 108.1748 calculate D2E/DX2 analytically ! ! A89 A(16,18,22) 120.4963 calculate D2E/DX2 analytically ! ! A90 A(20,18,22) 126.9294 calculate D2E/DX2 analytically ! ! A91 A(2,20,14) 49.6128 calculate D2E/DX2 analytically ! ! A92 A(2,20,18) 107.5928 calculate D2E/DX2 analytically ! ! A93 A(3,20,6) 46.0637 calculate D2E/DX2 analytically ! ! A94 A(3,20,12) 53.5651 calculate D2E/DX2 analytically ! ! A95 A(3,20,14) 74.8444 calculate D2E/DX2 analytically ! ! A96 A(3,20,18) 90.2569 calculate D2E/DX2 analytically ! ! A97 A(3,20,23) 118.5085 calculate D2E/DX2 analytically ! ! A98 A(6,20,12) 48.3913 calculate D2E/DX2 analytically ! ! A99 A(6,20,14) 55.3064 calculate D2E/DX2 analytically ! ! A100 A(6,20,18) 131.542 calculate D2E/DX2 analytically ! ! A101 A(6,20,23) 75.4717 calculate D2E/DX2 analytically ! ! A102 A(12,20,17) 127.2142 calculate D2E/DX2 analytically ! ! A103 A(12,20,18) 91.9337 calculate D2E/DX2 analytically ! ! A104 A(14,20,17) 140.1403 calculate D2E/DX2 analytically ! ! A105 A(14,20,18) 100.0519 calculate D2E/DX2 analytically ! ! A106 A(14,20,23) 54.076 calculate D2E/DX2 analytically ! ! A107 A(17,20,18) 108.1771 calculate D2E/DX2 analytically ! ! A108 A(17,20,23) 120.5148 calculate D2E/DX2 analytically ! ! A109 A(18,20,23) 126.9301 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.0811 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -3.5094 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 34.4122 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -160.016 calculate D2E/DX2 analytically ! ! D5 D(22,1,4,3) -67.4288 calculate D2E/DX2 analytically ! ! D6 D(22,1,4,8) 98.1429 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -157.2957 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 86.8467 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -32.4049 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 45.6147 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -70.2429 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 170.5054 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -58.7096 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) -174.5672 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 66.1812 calculate D2E/DX2 analytically ! ! D16 D(9,1,16,15) -89.0881 calculate D2E/DX2 analytically ! ! D17 D(9,1,16,19) 137.5017 calculate D2E/DX2 analytically ! ! D18 D(22,1,16,15) -123.7456 calculate D2E/DX2 analytically ! ! D19 D(22,1,16,19) 102.8442 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,4) 169.0974 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,7) 3.52 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -34.401 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,7) 160.0216 calculate D2E/DX2 analytically ! ! D24 D(23,2,3,4) 67.4265 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,7) -98.1508 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,9) 32.34 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,13) -86.9201 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,14) 157.2238 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,9) -170.5743 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,13) 70.1657 calculate D2E/DX2 analytically ! ! D31 D(6,2,12,14) -45.6904 calculate D2E/DX2 analytically ! ! D32 D(17,2,12,9) -66.2147 calculate D2E/DX2 analytically ! ! D33 D(17,2,12,13) 174.5253 calculate D2E/DX2 analytically ! ! D34 D(17,2,12,14) 58.6692 calculate D2E/DX2 analytically ! ! D35 D(12,2,17,15) 89.059 calculate D2E/DX2 analytically ! ! D36 D(12,2,17,21) -137.5313 calculate D2E/DX2 analytically ! ! D37 D(23,2,17,15) 123.7408 calculate D2E/DX2 analytically ! ! D38 D(23,2,17,21) -102.8495 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,1) 0.0078 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,8) -165.6436 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,16) -75.2752 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,18) -46.1064 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 165.6648 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,8) 0.0133 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,16) 90.3818 calculate D2E/DX2 analytically ! ! D46 D(7,3,4,18) 119.5506 calculate D2E/DX2 analytically ! ! D47 D(17,3,4,1) 75.2965 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,8) -90.3549 calculate D2E/DX2 analytically ! ! D49 D(17,3,4,16) 0.0135 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,18) 29.1823 calculate D2E/DX2 analytically ! ! D51 D(20,3,4,1) 46.1268 calculate D2E/DX2 analytically ! ! D52 D(20,3,4,8) -119.5247 calculate D2E/DX2 analytically ! ! D53 D(20,3,4,16) -29.1562 calculate D2E/DX2 analytically ! ! D54 D(20,3,4,18) 0.0126 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,6) -145.2022 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,15) 34.3527 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,21) 157.5581 calculate D2E/DX2 analytically ! ! D58 D(7,3,17,6) 95.5668 calculate D2E/DX2 analytically ! ! D59 D(7,3,17,15) -84.8782 calculate D2E/DX2 analytically ! ! D60 D(7,3,17,21) 38.3272 calculate D2E/DX2 analytically ! ! D61 D(4,3,20,6) -156.4616 calculate D2E/DX2 analytically ! ! D62 D(4,3,20,12) -92.2395 calculate D2E/DX2 analytically ! ! D63 D(4,3,20,14) -100.373 calculate D2E/DX2 analytically ! ! D64 D(4,3,20,18) -0.0255 calculate D2E/DX2 analytically ! ! D65 D(4,3,20,23) -133.3547 calculate D2E/DX2 analytically ! ! D66 D(7,3,20,6) 80.6205 calculate D2E/DX2 analytically ! ! D67 D(7,3,20,12) 144.8425 calculate D2E/DX2 analytically ! ! D68 D(7,3,20,14) 136.7091 calculate D2E/DX2 analytically ! ! D69 D(7,3,20,18) -122.9435 calculate D2E/DX2 analytically ! ! D70 D(7,3,20,23) 103.7274 calculate D2E/DX2 analytically ! ! D71 D(3,4,16,5) 145.1924 calculate D2E/DX2 analytically ! ! D72 D(3,4,16,15) -34.3872 calculate D2E/DX2 analytically ! ! D73 D(3,4,16,19) -157.5914 calculate D2E/DX2 analytically ! ! D74 D(8,4,16,5) -95.5785 calculate D2E/DX2 analytically ! ! D75 D(8,4,16,15) 84.8419 calculate D2E/DX2 analytically ! ! D76 D(8,4,16,19) -38.3623 calculate D2E/DX2 analytically ! ! D77 D(3,4,18,5) 156.4625 calculate D2E/DX2 analytically ! ! D78 D(3,4,18,9) 92.2304 calculate D2E/DX2 analytically ! ! D79 D(3,4,18,10) 100.3731 calculate D2E/DX2 analytically ! ! D80 D(3,4,18,20) -0.0255 calculate D2E/DX2 analytically ! ! D81 D(3,4,18,22) 133.3316 calculate D2E/DX2 analytically ! ! D82 D(8,4,18,5) -80.6148 calculate D2E/DX2 analytically ! ! D83 D(8,4,18,9) -144.847 calculate D2E/DX2 analytically ! ! D84 D(8,4,18,10) -136.7043 calculate D2E/DX2 analytically ! ! D85 D(8,4,18,20) 122.8972 calculate D2E/DX2 analytically ! ! D86 D(8,4,18,22) -103.7458 calculate D2E/DX2 analytically ! ! D87 D(1,5,16,18) 54.3123 calculate D2E/DX2 analytically ! ! D88 D(2,6,17,20) -54.3312 calculate D2E/DX2 analytically ! ! D89 D(1,9,12,2) 0.0427 calculate D2E/DX2 analytically ! ! D90 D(1,9,12,13) 118.1845 calculate D2E/DX2 analytically ! ! D91 D(1,9,12,14) -124.6074 calculate D2E/DX2 analytically ! ! D92 D(1,9,12,20) -48.378 calculate D2E/DX2 analytically ! ! D93 D(1,9,12,23) -66.1967 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,2) 124.7017 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) -117.1565 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) 0.0516 calculate D2E/DX2 analytically ! ! D97 D(10,9,12,20) 76.281 calculate D2E/DX2 analytically ! ! D98 D(10,9,12,23) 58.4623 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,2) -118.0855 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,13) 0.0563 calculate D2E/DX2 analytically ! ! D101 D(11,9,12,14) 117.2644 calculate D2E/DX2 analytically ! ! D102 D(11,9,12,20) -166.5061 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,23) 175.6751 calculate D2E/DX2 analytically ! ! D104 D(18,9,12,2) 48.4273 calculate D2E/DX2 analytically ! ! D105 D(18,9,12,13) 166.569 calculate D2E/DX2 analytically ! ! D106 D(18,9,12,14) -76.2229 calculate D2E/DX2 analytically ! ! D107 D(18,9,12,20) 0.0066 calculate D2E/DX2 analytically ! ! D108 D(18,9,12,23) -17.8122 calculate D2E/DX2 analytically ! ! D109 D(22,9,12,2) 66.2558 calculate D2E/DX2 analytically ! ! D110 D(22,9,12,13) -175.6025 calculate D2E/DX2 analytically ! ! D111 D(22,9,12,14) -58.3944 calculate D2E/DX2 analytically ! ! D112 D(22,9,12,20) 17.8351 calculate D2E/DX2 analytically ! ! D113 D(22,9,12,23) 0.0163 calculate D2E/DX2 analytically ! ! D114 D(11,9,18,4) 53.7697 calculate D2E/DX2 analytically ! ! D115 D(11,9,18,5) -6.3843 calculate D2E/DX2 analytically ! ! D116 D(11,9,18,16) 27.9384 calculate D2E/DX2 analytically ! ! D117 D(11,9,18,20) 142.6581 calculate D2E/DX2 analytically ! ! D118 D(12,9,18,4) -88.9018 calculate D2E/DX2 analytically ! ! D119 D(12,9,18,5) -149.0558 calculate D2E/DX2 analytically ! ! D120 D(12,9,18,16) -114.7331 calculate D2E/DX2 analytically ! ! D121 D(12,9,18,20) -0.0134 calculate D2E/DX2 analytically ! ! D122 D(18,9,22,1) -55.7335 calculate D2E/DX2 analytically ! ! D123 D(9,12,20,3) 88.878 calculate D2E/DX2 analytically ! ! D124 D(9,12,20,6) 149.0202 calculate D2E/DX2 analytically ! ! D125 D(9,12,20,17) 114.6685 calculate D2E/DX2 analytically ! ! D126 D(9,12,20,18) -0.0134 calculate D2E/DX2 analytically ! ! D127 D(13,12,20,3) -53.9356 calculate D2E/DX2 analytically ! ! D128 D(13,12,20,6) 6.2066 calculate D2E/DX2 analytically ! ! D129 D(13,12,20,17) -28.1451 calculate D2E/DX2 analytically ! ! D130 D(13,12,20,18) -142.827 calculate D2E/DX2 analytically ! ! D131 D(20,12,23,2) 55.7532 calculate D2E/DX2 analytically ! ! D132 D(17,15,16,1) 64.8855 calculate D2E/DX2 analytically ! ! D133 D(17,15,16,4) 78.7137 calculate D2E/DX2 analytically ! ! D134 D(17,15,16,5) 78.3373 calculate D2E/DX2 analytically ! ! D135 D(17,15,16,18) 8.445 calculate D2E/DX2 analytically ! ! D136 D(17,15,16,19) -172.0883 calculate D2E/DX2 analytically ! ! D137 D(16,15,17,2) -64.8726 calculate D2E/DX2 analytically ! ! D138 D(16,15,17,3) -78.7088 calculate D2E/DX2 analytically ! ! D139 D(16,15,17,6) -78.3105 calculate D2E/DX2 analytically ! ! D140 D(16,15,17,20) -8.4301 calculate D2E/DX2 analytically ! ! D141 D(16,15,17,21) 172.1014 calculate D2E/DX2 analytically ! ! D142 D(15,16,18,9) 102.1016 calculate D2E/DX2 analytically ! ! D143 D(15,16,18,10) 127.8541 calculate D2E/DX2 analytically ! ! D144 D(15,16,18,20) -5.0573 calculate D2E/DX2 analytically ! ! D145 D(15,16,18,22) -163.0691 calculate D2E/DX2 analytically ! ! D146 D(19,16,18,9) -77.2993 calculate D2E/DX2 analytically ! ! D147 D(19,16,18,10) -51.5468 calculate D2E/DX2 analytically ! ! D148 D(19,16,18,20) 175.5418 calculate D2E/DX2 analytically ! ! D149 D(19,16,18,22) 17.53 calculate D2E/DX2 analytically ! ! D150 D(15,17,20,12) -102.0785 calculate D2E/DX2 analytically ! ! D151 D(15,17,20,14) -127.819 calculate D2E/DX2 analytically ! ! D152 D(15,17,20,18) 5.016 calculate D2E/DX2 analytically ! ! D153 D(15,17,20,23) 163.0783 calculate D2E/DX2 analytically ! ! D154 D(21,17,20,12) 77.3245 calculate D2E/DX2 analytically ! ! D155 D(21,17,20,14) 51.5839 calculate D2E/DX2 analytically ! ! D156 D(21,17,20,18) -175.581 calculate D2E/DX2 analytically ! ! D157 D(21,17,20,23) -17.5187 calculate D2E/DX2 analytically ! ! D158 D(1,18,20,2) 0.017 calculate D2E/DX2 analytically ! ! D159 D(1,18,20,3) -23.9881 calculate D2E/DX2 analytically ! ! D160 D(1,18,20,6) -1.3676 calculate D2E/DX2 analytically ! ! D161 D(1,18,20,12) 29.5633 calculate D2E/DX2 analytically ! ! D162 D(1,18,20,14) 50.6613 calculate D2E/DX2 analytically ! ! D163 D(1,18,20,17) -100.8285 calculate D2E/DX2 analytically ! ! D164 D(1,18,20,23) 102.9146 calculate D2E/DX2 analytically ! ! D165 D(4,18,20,2) 24.0179 calculate D2E/DX2 analytically ! ! D166 D(4,18,20,3) 0.0128 calculate D2E/DX2 analytically ! ! D167 D(4,18,20,6) 22.6333 calculate D2E/DX2 analytically ! ! D168 D(4,18,20,12) 53.5642 calculate D2E/DX2 analytically ! ! D169 D(4,18,20,14) 74.6622 calculate D2E/DX2 analytically ! ! D170 D(4,18,20,17) -76.8276 calculate D2E/DX2 analytically ! ! D171 D(4,18,20,23) 126.9155 calculate D2E/DX2 analytically ! ! D172 D(5,18,20,2) 1.4205 calculate D2E/DX2 analytically ! ! D173 D(5,18,20,3) -22.5846 calculate D2E/DX2 analytically ! ! D174 D(5,18,20,6) 0.0359 calculate D2E/DX2 analytically ! ! D175 D(5,18,20,12) 30.9668 calculate D2E/DX2 analytically ! ! D176 D(5,18,20,14) 52.0648 calculate D2E/DX2 analytically ! ! D177 D(5,18,20,17) -99.425 calculate D2E/DX2 analytically ! ! D178 D(5,18,20,23) 104.3181 calculate D2E/DX2 analytically ! ! D179 D(9,18,20,2) -29.5388 calculate D2E/DX2 analytically ! ! D180 D(9,18,20,3) -53.5439 calculate D2E/DX2 analytically ! ! D181 D(9,18,20,6) -30.9234 calculate D2E/DX2 analytically ! ! D182 D(9,18,20,12) 0.0075 calculate D2E/DX2 analytically ! ! D183 D(9,18,20,14) 21.1055 calculate D2E/DX2 analytically ! ! D184 D(9,18,20,17) -130.3843 calculate D2E/DX2 analytically ! ! D185 D(9,18,20,23) 73.3588 calculate D2E/DX2 analytically ! ! D186 D(10,18,20,2) -50.634 calculate D2E/DX2 analytically ! ! D187 D(10,18,20,3) -74.6391 calculate D2E/DX2 analytically ! ! D188 D(10,18,20,6) -52.0187 calculate D2E/DX2 analytically ! ! D189 D(10,18,20,12) -21.0877 calculate D2E/DX2 analytically ! ! D190 D(10,18,20,14) 0.0103 calculate D2E/DX2 analytically ! ! D191 D(10,18,20,17) -151.4796 calculate D2E/DX2 analytically ! ! D192 D(10,18,20,23) 52.2635 calculate D2E/DX2 analytically ! ! D193 D(16,18,20,2) 100.8706 calculate D2E/DX2 analytically ! ! D194 D(16,18,20,3) 76.8655 calculate D2E/DX2 analytically ! ! D195 D(16,18,20,6) 99.486 calculate D2E/DX2 analytically ! ! D196 D(16,18,20,12) 130.4169 calculate D2E/DX2 analytically ! ! D197 D(16,18,20,14) 151.515 calculate D2E/DX2 analytically ! ! D198 D(16,18,20,17) 0.0251 calculate D2E/DX2 analytically ! ! D199 D(16,18,20,23) -156.2318 calculate D2E/DX2 analytically ! ! D200 D(22,18,20,2) -102.9321 calculate D2E/DX2 analytically ! ! D201 D(22,18,20,3) -126.9373 calculate D2E/DX2 analytically ! ! D202 D(22,18,20,6) -104.3168 calculate D2E/DX2 analytically ! ! D203 D(22,18,20,12) -73.3859 calculate D2E/DX2 analytically ! ! D204 D(22,18,20,14) -52.2878 calculate D2E/DX2 analytically ! ! D205 D(22,18,20,17) 156.2223 calculate D2E/DX2 analytically ! ! D206 D(22,18,20,23) -0.0346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253373 1.360123 0.315941 2 6 0 -1.253819 -1.360373 0.315642 3 6 0 -0.816566 -0.698473 1.433418 4 6 0 -0.816249 0.697814 1.433564 5 1 0 -1.092682 2.419247 0.238621 6 1 0 -1.093799 -2.419594 0.238316 7 1 0 -0.272069 -1.226537 2.191219 8 1 0 -0.271340 1.225473 2.191343 9 6 0 -2.377933 0.780317 -0.522213 10 1 0 -2.342213 1.169832 -1.530661 11 1 0 -3.307699 1.128870 -0.084906 12 6 0 -2.377820 -0.779987 -0.522857 13 1 0 -3.307945 -1.129048 -0.086759 14 1 0 -2.341134 -1.168622 -1.531626 15 8 0 2.001527 0.000155 0.352566 16 6 0 1.455216 1.147048 -0.221716 17 6 0 1.455551 -1.146874 -0.221758 18 6 0 0.345117 0.685007 -1.085951 19 8 0 1.868481 2.240050 0.012346 20 6 0 0.345553 -0.685097 -1.086259 21 8 0 1.868984 -2.239784 0.012435 22 1 0 -0.058761 1.324979 -1.835426 23 1 0 -0.058361 -1.324993 -1.835763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720496 0.000000 3 C 2.382724 1.370666 0.000000 4 C 1.370697 2.382719 1.396287 0.000000 5 H 1.074031 3.783837 3.350218 2.113678 0.000000 6 H 3.783880 1.074028 2.113619 3.350207 4.838841 7 H 3.342220 2.121210 1.072190 2.138528 4.216371 8 H 2.121238 3.342172 2.138525 1.072184 2.431630 9 C 1.517667 2.558942 2.906748 2.504142 2.217392 10 H 2.152144 3.315927 3.821508 3.367194 2.500544 11 H 2.105804 3.251951 3.442417 2.949386 2.583803 12 C 2.558913 1.517664 2.504231 2.906886 3.530797 13 H 3.252600 2.105914 2.950137 3.443451 4.195671 14 H 3.315310 2.152074 3.367022 3.821153 4.191087 15 O 3.527779 3.528410 3.098059 3.097604 3.929265 16 C 2.769644 3.730252 3.362500 2.846281 2.884820 17 C 3.729936 2.770391 2.846609 3.362149 4.407115 18 C 2.230752 2.950362 3.100120 2.774327 2.613302 19 O 3.257669 4.775331 4.226563 3.406776 2.975197 20 C 2.950535 2.231438 2.774793 3.100280 3.668894 21 O 4.774993 3.258404 3.406906 4.226058 5.525324 22 H 2.461039 3.642303 3.918414 3.413711 2.562828 23 H 3.642490 2.461487 3.413934 3.918500 4.403660 6 7 8 9 10 6 H 0.000000 7 H 2.431554 0.000000 8 H 4.216310 2.452010 0.000000 9 C 3.530841 3.978045 3.463998 0.000000 10 H 4.191873 4.886765 4.259685 1.081649 0.000000 11 H 4.194928 4.465841 3.796065 1.084984 1.738979 12 C 2.217296 3.464073 3.978191 1.560304 2.195161 13 H 2.583336 3.796740 4.467044 2.167998 2.881378 14 H 2.500694 4.259573 4.886332 2.195139 2.338455 15 O 3.930558 3.170908 3.169926 4.533604 4.876758 16 C 4.407952 3.799957 2.968164 3.862360 4.016755 17 C 2.886290 2.968749 3.799111 4.301156 4.637172 18 C 3.669157 3.843795 3.378281 2.782424 2.766688 19 O 5.526160 4.620245 3.218110 4.522013 4.610442 20 C 2.614329 3.378828 3.843633 3.143718 3.295807 21 O 2.976817 3.218366 4.619160 5.238622 5.633898 22 H 4.403810 4.771751 4.033604 2.720247 2.308918 23 H 2.563609 4.033850 4.771564 3.396786 3.396059 11 12 13 14 15 11 H 0.000000 12 C 2.167997 0.000000 13 H 2.257918 1.084969 0.000000 14 H 2.881964 1.081665 1.738946 0.000000 15 O 5.445480 4.533615 5.445971 4.875954 0.000000 16 C 4.764914 4.300734 5.280769 4.635781 1.394137 17 C 5.280747 3.862641 4.765442 4.016347 1.394135 18 C 3.813419 3.142875 4.199290 3.294011 2.298271 19 O 5.294999 5.238142 6.177056 5.632384 2.269489 20 C 4.199933 2.782658 3.813678 2.765942 2.298269 21 O 6.177002 4.522487 5.295675 4.610488 2.269490 22 H 3.695724 3.395844 4.431397 3.394049 3.284396 23 H 4.432284 2.720412 3.695565 2.308246 3.284500 16 17 18 19 20 16 C 0.000000 17 C 2.293922 0.000000 18 C 1.480778 2.309910 0.000000 19 O 1.191733 3.420025 2.438248 0.000000 20 C 2.309879 1.480776 1.370104 3.476022 0.000000 21 O 3.420038 1.191732 3.476065 4.479834 2.438242 22 H 2.219875 3.317699 1.065080 2.822388 2.182917 23 H 3.317687 2.220061 2.182913 4.453960 1.065068 21 22 23 21 O 0.000000 22 H 4.454024 0.000000 23 H 2.822648 2.649972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253373 1.360123 0.315941 2 6 0 -1.253819 -1.360373 0.315642 3 6 0 -0.816566 -0.698473 1.433418 4 6 0 -0.816249 0.697814 1.433564 5 1 0 -1.092682 2.419247 0.238621 6 1 0 -1.093799 -2.419594 0.238316 7 1 0 -0.272069 -1.226537 2.191219 8 1 0 -0.271340 1.225473 2.191343 9 6 0 -2.377933 0.780317 -0.522213 10 1 0 -2.342213 1.169832 -1.530661 11 1 0 -3.307699 1.128870 -0.084906 12 6 0 -2.377820 -0.779987 -0.522857 13 1 0 -3.307945 -1.129048 -0.086759 14 1 0 -2.341134 -1.168622 -1.531626 15 8 0 2.001527 0.000155 0.352566 16 6 0 1.455216 1.147047 -0.221716 17 6 0 1.455551 -1.146874 -0.221758 18 6 0 0.345117 0.685007 -1.085951 19 8 0 1.868481 2.240050 0.012346 20 6 0 0.345553 -0.685097 -1.086259 21 8 0 1.868984 -2.239784 0.012435 22 1 0 -0.058761 1.324979 -1.835426 23 1 0 -0.058361 -1.324993 -1.835763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366392 0.8952293 0.6726443 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7254625063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=46265803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.485667652 A.U. after 16 cycles Convg = 0.4831D-08 -V/T = 2.0042 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=45490675. 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= 2.75D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.94D-02 5.78D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 6.29D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 7.26D-08 4.47D-05. 33 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 8.43D-11 1.39D-06. Inverted reduced A of dimension 297 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 -- -19.20411 -19.15504 -19.15501 -10.33467 -10.33459 Alpha occ. eigenvalues -- -10.22801 -10.22793 -10.22491 -10.22434 -10.21160 Alpha occ. eigenvalues -- -10.21152 -10.20356 -10.20311 -1.15221 -1.09580 Alpha occ. eigenvalues -- -1.05430 -0.88744 -0.83129 -0.78282 -0.78135 Alpha occ. eigenvalues -- -0.70125 -0.65213 -0.63372 -0.63119 -0.58568 Alpha occ. eigenvalues -- -0.54631 -0.50977 -0.50894 -0.50033 -0.48022 Alpha occ. eigenvalues -- -0.46892 -0.45504 -0.44689 -0.44492 -0.43458 Alpha occ. eigenvalues -- -0.42462 -0.41642 -0.38943 -0.38929 -0.37074 Alpha occ. eigenvalues -- -0.36222 -0.34919 -0.32264 -0.30512 -0.27876 Alpha occ. eigenvalues -- -0.27277 -0.24780 Alpha virt. eigenvalues -- -0.06968 -0.04928 0.01487 0.04471 0.05785 Alpha virt. eigenvalues -- 0.09870 0.10500 0.10687 0.12104 0.13948 Alpha virt. eigenvalues -- 0.14211 0.15506 0.15608 0.17502 0.18155 Alpha virt. eigenvalues -- 0.19971 0.20994 0.22222 0.22523 0.24844 Alpha virt. eigenvalues -- 0.27524 0.28831 0.30597 0.32907 0.39735 Alpha virt. eigenvalues -- 0.40257 0.41717 0.45250 0.47804 0.48769 Alpha virt. eigenvalues -- 0.50711 0.52413 0.54367 0.55250 0.56431 Alpha virt. eigenvalues -- 0.58026 0.58810 0.59773 0.60914 0.63559 Alpha virt. eigenvalues -- 0.65558 0.66281 0.67355 0.68957 0.71041 Alpha virt. eigenvalues -- 0.72169 0.73217 0.75731 0.77408 0.80567 Alpha virt. eigenvalues -- 0.81658 0.81700 0.83659 0.85033 0.85128 Alpha virt. eigenvalues -- 0.86855 0.88546 0.89329 0.89622 0.89761 Alpha virt. eigenvalues -- 0.91934 0.93195 0.94822 0.95625 0.97648 Alpha virt. eigenvalues -- 0.98462 0.99239 1.03018 1.05551 1.06270 Alpha virt. eigenvalues -- 1.10452 1.11466 1.11706 1.13328 1.20706 Alpha virt. eigenvalues -- 1.24387 1.27073 1.28304 1.28322 1.38146 Alpha virt. eigenvalues -- 1.41110 1.48330 1.52797 1.56289 1.67951 Alpha virt. eigenvalues -- 1.85048 1.88710 2.06974 2.11336 2.32536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056409 -0.016028 -0.062726 0.528426 0.365646 0.000177 2 C -0.016028 5.056095 0.528550 -0.062698 0.000176 0.365659 3 C -0.062726 0.528550 4.969579 0.488392 0.007758 -0.037885 4 C 0.528426 -0.062698 0.488392 4.969782 -0.037890 0.007757 5 H 0.365646 0.000176 0.007758 -0.037890 0.564667 -0.000008 6 H 0.000177 0.365659 -0.037885 0.007757 -0.000008 0.564701 7 H 0.005322 -0.043728 0.372913 -0.038239 -0.000138 -0.006329 8 H -0.043729 0.005320 -0.038232 0.372911 -0.006327 -0.000138 9 C 0.343941 -0.040449 -0.027512 -0.044940 -0.044478 0.005106 10 H -0.035893 0.002000 0.000580 0.004536 -0.001467 -0.000146 11 H -0.042930 0.002327 0.001405 -0.005268 -0.001133 -0.000102 12 C -0.040423 0.343917 -0.044914 -0.027543 0.005106 -0.044498 13 H 0.002333 -0.042896 -0.005256 0.001401 -0.000102 -0.001136 14 H 0.001992 -0.035912 0.004532 0.000581 -0.000146 -0.001461 15 O -0.003154 -0.003140 0.005680 0.005706 0.000166 0.000165 16 C -0.009591 0.000537 -0.000398 -0.009365 0.001199 -0.000081 17 C 0.000541 -0.009575 -0.009346 -0.000395 -0.000081 0.001196 18 C 0.100219 -0.023667 -0.041406 -0.002400 -0.017598 0.002110 19 O -0.003814 0.000030 0.000264 -0.003701 0.003906 0.000000 20 C -0.023696 0.100208 -0.002377 -0.041421 0.002116 -0.017546 21 O 0.000031 -0.003806 -0.003696 0.000264 0.000000 0.003885 22 H -0.006970 0.000698 0.000599 0.000699 -0.000806 -0.000040 23 H 0.000696 -0.006940 0.000695 0.000598 -0.000040 -0.000804 7 8 9 10 11 12 1 C 0.005322 -0.043729 0.343941 -0.035893 -0.042930 -0.040423 2 C -0.043728 0.005320 -0.040449 0.002000 0.002327 0.343917 3 C 0.372913 -0.038232 -0.027512 0.000580 0.001405 -0.044914 4 C -0.038239 0.372911 -0.044940 0.004536 -0.005268 -0.027543 5 H -0.000138 -0.006327 -0.044478 -0.001467 -0.001133 0.005106 6 H -0.006329 -0.000138 0.005106 -0.000146 -0.000102 -0.044498 7 H 0.546281 -0.005610 0.000031 0.000010 -0.000004 0.004965 8 H -0.005610 0.546255 0.004963 -0.000146 -0.000098 0.000031 9 C 0.000031 0.004963 5.143507 0.366504 0.382541 0.289605 10 H 0.000010 -0.000146 0.366504 0.596868 -0.037852 -0.032659 11 H -0.000004 -0.000098 0.382541 -0.037852 0.577484 -0.035798 12 C 0.004965 0.000031 0.289605 -0.032659 -0.035798 5.143616 13 H -0.000099 -0.000004 -0.035786 0.004197 -0.011337 0.382523 14 H -0.000146 0.000010 -0.032667 -0.009400 0.004203 0.366486 15 O -0.000745 -0.000746 -0.000037 0.000000 0.000000 -0.000037 16 C -0.000049 0.002303 -0.000280 0.000365 -0.000057 0.000505 17 C 0.002297 -0.000049 0.000504 -0.000033 0.000005 -0.000282 18 C -0.000080 0.000760 -0.011926 -0.005431 0.002386 -0.013770 19 O 0.000003 0.000593 0.000076 0.000006 -0.000002 0.000002 20 C 0.000760 -0.000078 -0.013745 0.001308 0.000245 -0.011907 21 O 0.000593 0.000003 0.000002 0.000000 0.000000 0.000076 22 H 0.000006 -0.000085 -0.003907 0.004287 0.000145 -0.000617 23 H -0.000085 0.000006 -0.000613 -0.000182 0.000010 -0.003906 13 14 15 16 17 18 1 C 0.002333 0.001992 -0.003154 -0.009591 0.000541 0.100219 2 C -0.042896 -0.035912 -0.003140 0.000537 -0.009575 -0.023667 3 C -0.005256 0.004532 0.005680 -0.000398 -0.009346 -0.041406 4 C 0.001401 0.000581 0.005706 -0.009365 -0.000395 -0.002400 5 H -0.000102 -0.000146 0.000166 0.001199 -0.000081 -0.017598 6 H -0.001136 -0.001461 0.000165 -0.000081 0.001196 0.002110 7 H -0.000099 -0.000146 -0.000745 -0.000049 0.002297 -0.000080 8 H -0.000004 0.000010 -0.000746 0.002303 -0.000049 0.000760 9 C -0.035786 -0.032667 -0.000037 -0.000280 0.000504 -0.011926 10 H 0.004197 -0.009400 0.000000 0.000365 -0.000033 -0.005431 11 H -0.011337 0.004203 0.000000 -0.000057 0.000005 0.002386 12 C 0.382523 0.366486 -0.000037 0.000505 -0.000282 -0.013770 13 H 0.577466 -0.037859 0.000000 0.000005 -0.000057 0.000246 14 H -0.037859 0.596924 0.000000 -0.000033 0.000366 0.001313 15 O 0.000000 0.000000 8.749492 0.088362 0.088361 -0.142824 16 C 0.000005 -0.000033 0.088362 4.722780 -0.021086 0.171556 17 C -0.000057 0.000366 0.088361 -0.021086 4.722623 0.000239 18 C 0.000246 0.001313 -0.142824 0.171556 0.000239 5.704361 19 O 0.000000 0.000000 -0.084643 0.582148 0.000837 -0.090589 20 C 0.002383 -0.005441 -0.142814 0.000248 0.171649 0.210317 21 O -0.000002 0.000006 -0.084638 0.000838 0.582169 0.003909 22 H 0.000010 -0.000184 0.003235 -0.025043 0.003813 0.358585 23 H 0.000145 0.004288 0.003234 0.003816 -0.025028 -0.027011 19 20 21 22 23 1 C -0.003814 -0.023696 0.000031 -0.006970 0.000696 2 C 0.000030 0.100208 -0.003806 0.000698 -0.006940 3 C 0.000264 -0.002377 -0.003696 0.000599 0.000695 4 C -0.003701 -0.041421 0.000264 0.000699 0.000598 5 H 0.003906 0.002116 0.000000 -0.000806 -0.000040 6 H 0.000000 -0.017546 0.003885 -0.000040 -0.000804 7 H 0.000003 0.000760 0.000593 0.000006 -0.000085 8 H 0.000593 -0.000078 0.000003 -0.000085 0.000006 9 C 0.000076 -0.013745 0.000002 -0.003907 -0.000613 10 H 0.000006 0.001308 0.000000 0.004287 -0.000182 11 H -0.000002 0.000245 0.000000 0.000145 0.000010 12 C 0.000002 -0.011907 0.000076 -0.000617 -0.003906 13 H 0.000000 0.002383 -0.000002 0.000010 0.000145 14 H 0.000000 -0.005441 0.000006 -0.000184 0.004288 15 O -0.084643 -0.142814 -0.084638 0.003235 0.003234 16 C 0.582148 0.000248 0.000838 -0.025043 0.003816 17 C 0.000837 0.171649 0.582169 0.003813 -0.025028 18 C -0.090589 0.210317 0.003909 0.358585 -0.027011 19 O 7.958516 0.003907 -0.000014 0.000520 -0.000031 20 C 0.003907 5.704085 -0.090589 -0.026988 0.358615 21 O -0.000014 -0.090589 7.958491 -0.000031 0.000516 22 H 0.000520 -0.026988 -0.000031 0.520549 -0.001727 23 H -0.000031 0.358615 0.000516 -0.001727 0.520508 Mulliken atomic charges: 1 1 C -0.116780 2 C -0.116678 3 C -0.107199 4 C -0.107192 5 H 0.159473 6 H 0.159419 7 H 0.162072 8 H 0.162088 9 C -0.280439 10 H 0.142550 11 H 0.163830 12 C -0.280477 13 H 0.163824 14 H 0.142547 15 O -0.481623 16 C 0.491319 17 C 0.491332 18 C -0.179301 19 O -0.368013 20 C -0.179239 21 O -0.368004 22 H 0.173252 23 H 0.173242 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042693 2 C 0.042740 3 C 0.054873 4 C 0.054896 9 C 0.025941 12 C 0.025894 15 O -0.481623 16 C 0.491319 17 C 0.491332 18 C -0.006050 19 O -0.368013 20 C -0.005997 21 O -0.368004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.433593 2 C -0.433962 3 C -0.429790 4 C -0.429719 5 H 0.486801 6 H 0.487057 7 H 0.481417 8 H 0.481300 9 C -1.014231 10 H 0.412536 11 H 0.598881 12 C -1.013996 13 H 0.599104 14 H 0.412211 15 O -0.122608 16 C -0.450650 17 C -0.450632 18 C -0.476717 19 O 0.367370 20 C -0.476761 21 O 0.367419 22 H 0.519277 23 H 0.519286 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053208 2 C 0.053095 3 C 0.051627 4 C 0.051580 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.002814 10 H 0.000000 11 H 0.000000 12 C -0.002681 13 H 0.000000 14 H 0.000000 15 O -0.122608 16 C -0.450650 17 C -0.450632 18 C 0.042560 19 O 0.367370 20 C 0.042525 21 O 0.367419 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1859.1220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2432 Y= -0.0002 Z= -1.8521 Tot= 6.5121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3135 YY= -83.6122 ZZ= -70.1089 XY= 0.0018 XZ= -1.0235 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6353 YY= -4.9340 ZZ= 8.5693 XY= 0.0018 XZ= -1.0235 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3314 YYY= -0.0082 ZZZ= 0.5419 XYY= -30.5136 XXY= 0.0029 XXZ= -10.7395 XZZ= 7.0308 YZZ= -0.0011 YYZ= -1.6580 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1215.8333 YYYY= -861.5599 ZZZZ= -366.6052 XXXY= 0.0205 XXXZ= -8.6192 YYYX= 0.0086 YYYZ= -0.0044 ZZZX= 16.8226 ZZZY= -0.0033 XXYY= -386.9317 XXZZ= -271.0796 YYZZ= -181.9523 XXYZ= 0.0033 YYXZ= 0.7584 ZZXY= -0.0023 N-N= 8.247254625063D+02 E-N=-3.078289773156D+03 KE= 6.098966329567D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 164.613 -0.011 226.778 -10.462 0.017 156.087 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 -0.009794368 0.003385177 -0.015004417 2 6 -0.009824344 -0.003400557 -0.014994497 3 6 0.000322508 0.004449098 0.014049751 4 6 0.000315390 -0.004444247 0.014038394 5 1 0.000876662 0.009275723 -0.001018300 6 1 0.000894514 -0.009276845 -0.001034662 7 1 0.004428667 -0.004542746 0.007165257 8 1 0.004428593 0.004541660 0.007172796 9 6 0.004850463 -0.005592635 0.005417582 10 1 -0.000368731 0.003626081 -0.007979720 11 1 -0.008048481 0.003534534 0.002282360 12 6 0.004862375 0.005594630 0.005388668 13 1 -0.008051004 -0.003540506 0.002285265 14 1 -0.000370690 -0.003618991 -0.007975233 15 8 0.023188254 0.000008671 0.022572739 16 6 -0.023882707 -0.028976021 -0.022549705 17 6 -0.023909755 0.028958096 -0.022580345 18 6 0.004429644 0.019665925 0.003615129 19 8 0.018633015 0.049915634 0.010827969 20 6 0.004378234 -0.019634553 0.003670242 21 8 0.018648584 -0.049913881 0.010834171 22 1 -0.003009280 0.006323434 -0.008094096 23 1 -0.002997541 -0.006337680 -0.008089347 ------------------------------------------------------------------- Cartesian Forces: Max 0.049915634 RMS 0.014147678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054371672 RMS 0.005124028 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 --- -0.00743 0.00025 0.00127 0.00249 0.00304 Eigenvalues --- 0.00409 0.00561 0.00584 0.00682 0.00691 Eigenvalues --- 0.00855 0.00863 0.01058 0.01076 0.01192 Eigenvalues --- 0.01243 0.01368 0.01576 0.01747 0.01934 Eigenvalues --- 0.01995 0.02120 0.02171 0.02325 0.02380 Eigenvalues --- 0.02632 0.03046 0.03479 0.03594 0.03726 Eigenvalues --- 0.04538 0.04551 0.05877 0.06133 0.06252 Eigenvalues --- 0.06665 0.07524 0.07554 0.07914 0.10916 Eigenvalues --- 0.11087 0.13195 0.13927 0.17024 0.19389 Eigenvalues --- 0.24553 0.25158 0.25540 0.27302 0.27571 Eigenvalues --- 0.27607 0.28172 0.28792 0.30133 0.32205 Eigenvalues --- 0.33220 0.35520 0.35884 0.39200 0.39295 Eigenvalues --- 0.45842 0.98381 0.99472 Eigenvectors required to have negative eigenvalues: R5 R11 R23 R21 R6 1 -0.30370 -0.30353 -0.21193 -0.21193 -0.15677 R12 R4 R10 R27 R32 1 -0.15674 -0.13853 -0.13852 -0.13584 -0.13580 RFO step: Lambda0=1.103528233D-04 Lambda=-1.60420004D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01315737 RMS(Int)= 0.00010450 Iteration 2 RMS(Cart)= 0.00006551 RMS(Int)= 0.00005068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59024 0.01404 0.00000 0.04216 0.04213 2.63238 R2 2.02962 0.00652 0.00000 0.02198 0.02202 2.05165 R3 2.86798 0.00099 0.00000 0.00146 0.00139 2.86937 R4 5.23387 0.00131 0.00000 0.05626 0.05626 5.29013 R5 4.21551 -0.00126 0.00000 0.04388 0.04395 4.25946 R6 4.65069 0.00153 0.00000 0.04238 0.04232 4.69301 R7 2.59018 0.01405 0.00000 0.04218 0.04215 2.63234 R8 2.02962 0.00652 0.00000 0.02199 0.02203 2.05165 R9 2.86797 0.00099 0.00000 0.00147 0.00140 2.86937 R10 5.23528 0.00131 0.00000 0.05625 0.05626 5.29154 R11 4.21681 -0.00126 0.00000 0.04382 0.04390 4.26071 R12 4.65154 0.00152 0.00000 0.04222 0.04216 4.69370 R13 2.63860 0.00988 0.00000 0.01619 0.01606 2.65466 R14 2.02614 0.00955 0.00000 0.02261 0.02261 2.04875 R15 5.37931 0.00314 0.00000 0.07941 0.07945 5.45876 R16 5.24360 0.00576 0.00000 0.06657 0.06665 5.31025 R17 2.02613 0.00956 0.00000 0.02262 0.02262 2.04875 R18 5.37869 0.00314 0.00000 0.07945 0.07949 5.45818 R19 5.24272 0.00576 0.00000 0.06673 0.06681 5.30953 R20 5.45152 0.00057 0.00000 0.04389 0.04390 5.49542 R21 4.93843 0.00171 0.00000 0.03454 0.03446 4.97289 R22 5.45430 0.00056 0.00000 0.04364 0.04364 5.49794 R23 4.94037 0.00171 0.00000 0.03431 0.03423 4.97459 R24 2.04402 0.00577 0.00000 0.02231 0.02227 2.06629 R25 2.05032 0.00896 0.00000 0.02395 0.02395 2.07427 R26 2.94855 0.00838 0.00000 0.00840 0.00835 2.95690 R27 5.25802 0.00088 0.00000 0.04637 0.04643 5.30445 R28 5.14052 0.00244 0.00000 0.04099 0.04090 5.18142 R29 5.22828 0.00170 0.00000 0.04123 0.04125 5.26953 R30 2.05029 0.00896 0.00000 0.02397 0.02397 2.07427 R31 2.04405 0.00576 0.00000 0.02228 0.02225 2.06630 R32 5.25846 0.00088 0.00000 0.04624 0.04630 5.30476 R33 5.14083 0.00244 0.00000 0.04086 0.04077 5.18161 R34 5.22687 0.00170 0.00000 0.04124 0.04126 5.26813 R35 2.63454 0.02422 0.00000 0.06476 0.06501 2.69955 R36 2.63453 0.02423 0.00000 0.06482 0.06507 2.69961 R37 2.79827 0.00301 0.00000 -0.00867 -0.00884 2.78942 R38 2.25205 0.05437 0.00000 0.05189 0.05189 2.30393 R39 2.79826 0.00300 0.00000 -0.00873 -0.00890 2.78936 R40 2.25205 0.05437 0.00000 0.05189 0.05189 2.30393 R41 2.58912 0.02472 0.00000 0.05020 0.05006 2.63918 R42 2.01271 0.00742 0.00000 0.02409 0.02414 2.03685 R43 2.01269 0.00743 0.00000 0.02409 0.02415 2.03683 A1 2.07999 -0.00100 0.00000 -0.00201 -0.00199 2.07799 A2 2.09671 -0.00103 0.00000 -0.00167 -0.00161 2.09510 A3 2.15444 0.00081 0.00000 0.00292 0.00290 2.15735 A4 2.03514 0.00229 0.00000 0.00564 0.00555 2.04069 A5 1.44902 -0.00085 0.00000 -0.00769 -0.00767 1.44135 A6 2.19944 0.00105 0.00000 -0.00541 -0.00537 2.19406 A7 0.86911 0.00164 0.00000 -0.00645 -0.00638 0.86273 A8 2.07994 -0.00100 0.00000 -0.00198 -0.00196 2.07798 A9 2.09688 -0.00104 0.00000 -0.00167 -0.00161 2.09527 A10 2.15423 0.00081 0.00000 0.00288 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-0.41867 -0.00236 0.00000 -0.00317 -0.00314 -0.42181 D160 -0.02387 -0.00010 0.00000 0.00062 0.00064 -0.02323 D161 0.51598 -0.00058 0.00000 -0.00659 -0.00653 0.50945 D162 0.88421 0.00033 0.00000 -0.00593 -0.00588 0.87832 D163 -1.75979 -0.00069 0.00000 -0.01164 -0.01159 -1.77138 D164 1.79620 -0.00122 0.00000 -0.01212 -0.01205 1.78415 D165 0.41919 0.00236 0.00000 0.00315 0.00312 0.42231 D166 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00021 D167 0.39503 0.00226 0.00000 0.00377 0.00376 0.39878 D168 0.93487 0.00178 0.00000 -0.00344 -0.00341 0.93146 D169 1.30310 0.00269 0.00000 -0.00278 -0.00277 1.30034 D170 -1.34089 0.00167 0.00000 -0.00849 -0.00848 -1.34937 D171 2.21509 0.00114 0.00000 -0.00897 -0.00893 2.20616 D172 0.02479 0.00010 0.00000 -0.00065 -0.00066 0.02413 D173 -0.39418 -0.00226 0.00000 -0.00381 -0.00380 -0.39797 D174 0.00063 0.00000 0.00000 -0.00002 -0.00002 0.00060 D175 0.54047 -0.00048 0.00000 -0.00724 -0.00719 0.53328 D176 0.90870 0.00043 0.00000 -0.00658 -0.00655 0.90216 D177 -1.73529 -0.00059 0.00000 -0.01229 -0.01226 -1.74755 D178 1.82069 -0.00112 0.00000 -0.01277 -0.01271 1.80798 D179 -0.51555 0.00059 0.00000 0.00661 0.00655 -0.50900 D180 -0.93452 -0.00178 0.00000 0.00345 0.00341 -0.93110 D181 -0.53972 0.00048 0.00000 0.00724 0.00719 -0.53253 D182 0.00013 0.00000 0.00000 0.00002 0.00002 0.00015 D183 0.36836 0.00092 0.00000 0.00068 0.00067 0.36903 D184 -2.27564 -0.00011 0.00000 -0.00503 -0.00504 -2.28068 D185 1.28035 -0.00063 0.00000 -0.00551 -0.00550 1.27485 D186 -0.88373 -0.00033 0.00000 0.00597 0.00592 -0.87781 D187 -1.30270 -0.00269 0.00000 0.00280 0.00279 -1.29991 D188 -0.90790 -0.00043 0.00000 0.00659 0.00656 -0.90133 D189 -0.36805 -0.00091 0.00000 -0.00062 -0.00060 -0.36866 D190 0.00018 0.00000 0.00000 0.00004 0.00004 0.00022 D191 -2.64382 -0.00102 0.00000 -0.00567 -0.00567 -2.64949 D192 0.91217 -0.00155 0.00000 -0.00615 -0.00612 0.90605 D193 1.76052 0.00069 0.00000 0.01153 0.01148 1.77201 D194 1.34156 -0.00168 0.00000 0.00837 0.00835 1.34990 D195 1.73636 0.00059 0.00000 0.01216 0.01212 1.74848 D196 2.27620 0.00010 0.00000 0.00494 0.00496 2.28116 D197 2.64443 0.00102 0.00000 0.00560 0.00560 2.65003 D198 0.00044 0.00000 0.00000 -0.00011 -0.00011 0.00033 D199 -2.72676 -0.00053 0.00000 -0.00059 -0.00056 -2.72732 D200 -1.79650 0.00122 0.00000 0.01225 0.01218 -1.78433 D201 -2.21547 -0.00114 0.00000 0.00909 0.00904 -2.20643 D202 -1.82067 0.00112 0.00000 0.01288 0.01282 -1.80785 D203 -1.28082 0.00064 0.00000 0.00566 0.00565 -1.27518 D204 -0.91259 0.00155 0.00000 0.00632 0.00629 -0.90630 D205 2.72659 0.00053 0.00000 0.00061 0.00058 2.72718 D206 -0.00060 0.00000 0.00000 0.00013 0.00013 -0.00047 Item Value Threshold Converged? Maximum Force 0.054372 0.000450 NO RMS Force 0.005124 0.000300 NO Maximum Displacement 0.083779 0.001800 NO RMS Displacement 0.013139 0.001200 NO Predicted change in Energy=-8.566213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266863 1.370256 0.317146 2 6 0 -1.267353 -1.370520 0.316868 3 6 0 -0.825244 -0.702721 1.456586 4 6 0 -0.824922 0.702067 1.456726 5 1 0 -1.100489 2.439985 0.235241 6 1 0 -1.101519 -2.440329 0.234866 7 1 0 -0.278022 -1.239125 2.223533 8 1 0 -0.277328 1.238068 2.223689 9 6 0 -2.387545 0.782529 -0.522023 10 1 0 -2.350039 1.177253 -1.541036 11 1 0 -3.332036 1.133619 -0.086674 12 6 0 -2.387448 -0.782192 -0.522666 13 1 0 -3.332280 -1.133822 -0.088504 14 1 0 -2.349019 -1.176047 -1.541985 15 8 0 2.045861 0.000156 0.360248 16 6 0 1.469583 1.163456 -0.235878 17 6 0 1.469861 -1.163280 -0.235950 18 6 0 0.359905 0.698277 -1.090916 19 8 0 1.890994 2.282704 0.001014 20 6 0 0.360266 -0.698319 -1.091157 21 8 0 1.891487 -2.282431 0.001023 22 1 0 -0.054770 1.341153 -1.850206 23 1 0 -0.054412 -1.341206 -1.850427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.740776 0.000000 3 C 2.406363 1.392972 0.000000 4 C 1.392994 2.406374 1.404788 0.000000 5 H 1.085684 3.815030 3.382905 2.142037 0.000000 6 H 3.815058 1.085688 2.142011 3.382913 4.880315 7 H 3.379495 2.152072 1.084154 2.157619 4.262113 8 H 2.152105 3.379474 2.157619 1.084153 2.464979 9 C 1.518405 2.567915 2.926028 2.522640 2.230946 10 H 2.159482 3.333941 3.852926 3.396817 2.512176 11 H 2.117547 3.270546 3.469553 2.975557 2.605767 12 C 2.567884 1.518407 2.522743 2.926176 3.551495 13 H 3.271224 2.117611 2.976303 3.470601 4.225849 14 H 3.333330 2.159434 3.396668 3.852591 4.218181 15 O 3.585132 3.585809 3.152656 3.152196 3.983455 16 C 2.799418 3.770595 3.407827 2.888346 2.908050 17 C 3.770196 2.800161 2.888651 3.407449 4.451095 18 C 2.254011 2.984919 3.139607 2.809681 2.631538 19 O 3.302206 4.839522 4.290618 3.463194 3.004758 20 C 2.984940 2.254669 2.810062 3.139660 3.707033 21 O 4.839135 3.302970 3.463347 4.290126 5.595355 22 H 2.483431 3.676920 3.963070 3.455050 2.578770 23 H 3.677014 2.483798 3.455166 3.963068 4.443163 6 7 8 9 10 6 H 0.000000 7 H 2.464921 0.000000 8 H 4.262079 2.477193 0.000000 9 C 3.551557 4.009395 3.492773 0.000000 10 H 4.218949 4.929921 4.298021 1.093436 0.000000 11 H 4.225127 4.504883 3.831439 1.097659 1.755389 12 C 2.230894 3.492861 4.009554 1.564722 2.208598 13 H 2.605346 3.832114 4.506089 2.180107 2.900985 14 H 2.512343 4.297922 4.929519 2.208581 2.353301 15 O 3.984682 3.226157 3.225220 4.587548 4.931975 16 C 4.451902 3.856841 3.017736 3.886441 4.036477 17 C 2.909385 3.018263 3.856030 4.329850 4.666153 18 C 3.707331 3.891792 3.418193 2.806994 2.788516 19 O 5.596147 4.695477 3.276151 4.563988 4.646106 20 C 2.632442 3.418634 3.891571 3.172899 3.326547 21 O 3.006277 3.276402 4.694456 5.289393 5.686643 22 H 4.443289 4.827321 4.081272 2.741892 2.321790 23 H 2.579331 4.081369 4.827086 3.423218 3.421734 11 12 13 14 15 11 H 0.000000 12 C 2.180062 0.000000 13 H 2.267442 1.097656 0.000000 14 H 2.901519 1.093439 1.755333 0.000000 15 O 5.514187 4.587575 5.514680 4.931219 0.000000 16 C 4.804029 4.329490 5.325138 4.664859 1.428540 17 C 5.325058 3.886679 4.804495 4.036055 1.428570 18 C 3.850772 3.172167 4.241892 3.324879 2.331458 19 O 5.348656 5.288941 6.242056 5.685201 2.315828 20 C 4.242413 2.807160 3.850957 2.787775 2.331454 21 O 6.241977 4.564455 5.349305 4.646165 2.315833 22 H 3.727410 3.422330 4.468911 3.419777 3.331221 23 H 4.469720 2.741989 3.727171 2.321128 3.331288 16 17 18 19 20 16 C 0.000000 17 C 2.326736 0.000000 18 C 1.476099 2.329885 0.000000 19 O 1.219189 3.479700 2.459056 0.000000 20 C 2.329870 1.476066 1.396596 3.524552 0.000000 21 O 3.479693 1.219189 3.524584 4.565136 2.459046 22 H 2.227395 3.347016 1.077854 2.845968 2.215369 23 H 3.347037 2.227465 2.215402 4.510561 1.077845 21 22 23 21 O 0.000000 22 H 4.510580 0.000000 23 H 2.846101 2.682360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274838 1.370278 0.311047 2 6 0 -1.275376 -1.370497 0.310792 3 6 0 -0.839190 -0.702696 1.452787 4 6 0 -0.838843 0.702092 1.452917 5 1 0 -1.108021 2.440004 0.230000 6 1 0 -1.109137 -2.440310 0.229662 7 1 0 -0.295974 -1.239103 2.222576 8 1 0 -0.295235 1.238090 2.222712 9 6 0 -2.391150 0.782564 -0.533934 10 1 0 -2.348337 1.177278 -1.552742 11 1 0 -3.337886 1.133675 -0.103507 12 6 0 -2.391078 -0.782157 -0.534563 13 1 0 -3.338162 -1.133766 -0.105318 14 1 0 -2.347355 -1.176022 -1.553665 15 8 0 2.037593 0.000120 0.371392 16 6 0 1.464444 1.163424 -0.227734 17 6 0 1.464681 -1.163312 -0.227783 18 6 0 0.359219 0.698257 -1.088528 19 8 0 1.884637 2.282667 0.011337 20 6 0 0.359557 -0.698338 -1.088755 21 8 0 1.885048 -2.282468 0.011390 22 1 0 -0.051489 1.341135 -1.849971 23 1 0 -0.051177 -1.341225 -1.850165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033131 0.8767471 0.6567174 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9176448970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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=46266095. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.494600341 A.U. after 14 cycles Convg = 0.4725D-08 -V/T = 2.0055 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 -0.000996004 0.000046213 -0.001783729 2 6 -0.001009517 -0.000051558 -0.001775867 3 6 -0.001152283 0.001117958 0.003062564 4 6 -0.001153156 -0.001118808 0.003061269 5 1 -0.000533679 0.000944291 0.000021286 6 1 -0.000519818 -0.000940055 0.000011086 7 1 -0.000037639 -0.000435116 0.000650241 8 1 -0.000040849 0.000435549 0.000653097 9 6 -0.000263797 -0.001370176 0.002267981 10 1 -0.000657972 0.000506430 -0.000751550 11 1 -0.000829570 0.000930118 -0.000820575 12 6 -0.000256657 0.001362376 0.002250909 13 1 -0.000828318 -0.000922788 -0.000813461 14 1 -0.000661208 -0.000508746 -0.000752471 15 8 0.003383778 0.000002800 0.003049872 16 6 -0.000596440 -0.002626479 -0.004701097 17 6 -0.000604862 0.002618653 -0.004707948 18 6 0.000929464 0.002811057 0.000813951 19 8 0.001749253 0.005066389 0.001263579 20 6 0.000887983 -0.002797443 0.000850352 21 8 0.001752333 -0.005066273 0.001262263 22 1 0.000716340 0.000415097 -0.001556821 23 1 0.000722619 -0.000419490 -0.001554931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066389 RMS 0.001793653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005500281 RMS 0.000564278 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 --- -0.00602 0.00025 0.00127 0.00249 0.00305 Eigenvalues --- 0.00412 0.00584 0.00593 0.00691 0.00742 Eigenvalues --- 0.00863 0.00870 0.01066 0.01076 0.01192 Eigenvalues --- 0.01368 0.01410 0.01668 0.01747 0.01935 Eigenvalues --- 0.01995 0.02120 0.02173 0.02325 0.02382 Eigenvalues --- 0.02633 0.03046 0.03478 0.03595 0.03726 Eigenvalues --- 0.04538 0.04550 0.05877 0.06133 0.06252 Eigenvalues --- 0.06664 0.07524 0.07554 0.07914 0.10913 Eigenvalues --- 0.11087 0.13194 0.13902 0.17002 0.19350 Eigenvalues --- 0.24552 0.25158 0.25544 0.27250 0.27570 Eigenvalues --- 0.27604 0.28170 0.28788 0.29774 0.32204 Eigenvalues --- 0.33206 0.35520 0.35877 0.39200 0.39286 Eigenvalues --- 0.45468 0.97696 0.98381 Eigenvectors required to have negative eigenvalues: R5 R11 R23 R21 D199 1 -0.29508 -0.29504 -0.20315 -0.20288 0.14577 D205 R12 R6 D149 D157 1 -0.14575 -0.14148 -0.14140 0.13361 -0.13357 RFO step: Lambda0=4.393753361D-05 Lambda=-1.04065627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964661 RMS(Int)= 0.00004856 Iteration 2 RMS(Cart)= 0.00003392 RMS(Int)= 0.00003221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 0.00159 0.00000 0.00253 0.00242 2.63480 R2 2.05165 0.00056 0.00000 0.00173 0.00167 2.05331 R3 2.86937 0.00004 0.00000 -0.00008 -0.00015 2.86922 R4 5.29013 0.00066 0.00000 0.07177 0.07179 5.36192 R5 4.25946 0.00002 0.00000 0.04758 0.04761 4.30708 R6 4.69301 0.00039 0.00000 0.04367 0.04371 4.73671 R7 2.63234 0.00159 0.00000 0.00255 0.00244 2.63477 R8 2.05165 0.00056 0.00000 0.00173 0.00167 2.05332 R9 2.86937 0.00004 0.00000 -0.00009 -0.00016 2.86921 R10 5.29154 0.00066 0.00000 0.07150 0.07152 5.36305 R11 4.26071 0.00002 0.00000 0.04723 0.04727 4.30798 R12 4.69370 0.00039 0.00000 0.04346 0.04351 4.73720 R13 2.65466 0.00059 0.00000 0.00421 0.00416 2.65882 R14 2.04875 0.00066 0.00000 0.00192 0.00192 2.05067 R15 5.45876 0.00150 0.00000 0.08575 0.08570 5.54445 R16 5.31025 0.00112 0.00000 0.04485 0.04490 5.35515 R17 2.04875 0.00066 0.00000 0.00192 0.00192 2.05067 R18 5.45818 0.00150 0.00000 0.08585 0.08580 5.54399 R19 5.30953 0.00113 0.00000 0.04509 0.04514 5.35467 R20 5.49542 0.00045 0.00000 0.07018 0.07024 5.56566 R21 4.97289 0.00017 0.00000 0.04327 0.04329 5.01617 R22 5.49794 0.00045 0.00000 0.06954 0.06960 5.56754 R23 4.97459 0.00017 0.00000 0.04272 0.04273 5.01733 R24 2.06629 0.00055 0.00000 0.00262 0.00255 2.06885 R25 2.07427 0.00069 0.00000 0.00232 0.00232 2.07659 R26 2.95690 0.00057 0.00000 -0.00085 -0.00087 2.95603 R27 5.30445 0.00047 0.00000 0.03971 0.03973 5.34418 R28 5.18142 0.00073 0.00000 0.03820 0.03820 5.21962 R29 5.26953 0.00057 0.00000 0.03062 0.03063 5.30016 R30 2.07427 0.00069 0.00000 0.00232 0.00232 2.07659 R31 2.06630 0.00055 0.00000 0.00262 0.00255 2.06885 R32 5.30476 0.00047 0.00000 0.03953 0.03955 5.34432 R33 5.18161 0.00073 0.00000 0.03810 0.03810 5.21971 R34 5.26813 0.00057 0.00000 0.03080 0.03081 5.29894 R35 2.69955 0.00304 0.00000 0.01182 0.01184 2.71139 R36 2.69961 0.00305 0.00000 0.01183 0.01186 2.71146 R37 2.78942 0.00013 0.00000 -0.00147 -0.00154 2.78788 R38 2.30393 0.00550 0.00000 0.00754 0.00754 2.31147 R39 2.78936 0.00013 0.00000 -0.00146 -0.00152 2.78784 R40 2.30393 0.00550 0.00000 0.00753 0.00753 2.31147 R41 2.63918 0.00276 0.00000 0.00411 0.00416 2.64334 R42 2.03685 0.00061 0.00000 0.00260 0.00255 2.03940 R43 2.03683 0.00061 0.00000 0.00260 0.00255 2.03939 A1 2.07799 -0.00005 0.00000 0.00169 0.00168 2.07968 A2 2.09510 -0.00022 0.00000 -0.00090 -0.00087 2.09423 A3 2.15735 0.00018 0.00000 -0.00271 -0.00268 2.15467 A4 2.04069 0.00020 0.00000 -0.00093 -0.00095 2.03974 A5 1.44135 -0.00008 0.00000 0.00210 0.00208 1.44343 A6 2.19406 0.00012 0.00000 -0.00933 -0.00927 2.18479 A7 0.86273 0.00001 0.00000 -0.01202 -0.01192 0.85081 A8 2.07798 -0.00005 0.00000 0.00170 0.00169 2.07967 A9 2.09527 -0.00022 0.00000 -0.00093 -0.00090 2.09437 A10 2.15709 0.00017 0.00000 -0.00266 -0.00263 2.15447 A11 2.04060 0.00021 0.00000 -0.00089 -0.00091 2.03969 A12 1.44157 -0.00008 0.00000 0.00198 0.00196 1.44352 A13 2.19354 0.00012 0.00000 -0.00923 -0.00918 2.18436 A14 0.86255 0.00001 0.00000 -0.01199 -0.01190 0.85065 A15 2.07095 -0.00008 0.00000 0.00030 0.00029 2.07124 A16 2.09648 0.00000 0.00000 -0.00019 -0.00019 2.09629 A17 2.08815 0.00009 0.00000 0.00112 0.00111 2.08926 A18 1.73079 0.00026 0.00000 -0.00200 -0.00196 1.72883 A19 1.56922 0.00020 0.00000 0.00002 0.00003 1.56925 A20 1.50533 0.00012 0.00000 0.00805 0.00803 1.51336 A21 2.01442 0.00002 0.00000 0.00090 0.00091 2.01533 A22 2.07091 -0.00008 0.00000 0.00031 0.00030 2.07121 A23 2.09651 0.00000 0.00000 -0.00019 -0.00019 2.09632 A24 2.08815 0.00009 0.00000 0.00112 0.00111 2.08926 A25 1.73135 0.00026 0.00000 -0.00210 -0.00207 1.72928 A26 1.56945 0.00020 0.00000 -0.00001 -0.00001 1.56945 A27 1.50509 0.00012 0.00000 0.00812 0.00810 1.51319 A28 2.01432 0.00002 0.00000 0.00093 0.00094 2.01527 A29 1.92837 -0.00015 0.00000 0.00106 0.00107 1.92944 A30 1.86719 0.00005 0.00000 -0.00004 -0.00002 1.86717 A31 1.96844 0.00022 0.00000 0.00170 0.00168 1.97012 A32 1.85842 -0.00008 0.00000 -0.00598 -0.00595 1.85246 A33 1.93972 0.00002 0.00000 -0.00045 -0.00046 1.93926 A34 0.98344 -0.00007 0.00000 -0.00111 -0.00111 0.98232 A35 1.89660 -0.00007 0.00000 0.00331 0.00327 1.89987 A36 2.77121 -0.00009 0.00000 0.00192 0.00183 2.77304 A37 2.60416 -0.00014 0.00000 -0.00294 -0.00295 2.60121 A38 1.54063 0.00021 0.00000 0.00073 0.00073 1.54137 A39 1.77571 0.00020 0.00000 -0.00147 -0.00146 1.77425 A40 1.96848 0.00022 0.00000 0.00169 0.00166 1.97014 A41 1.86728 0.00005 0.00000 -0.00005 -0.00003 1.86724 A42 1.92830 -0.00014 0.00000 0.00107 0.00109 1.92939 A43 1.89666 -0.00007 0.00000 0.00329 0.00325 1.89992 A44 1.93969 0.00002 0.00000 -0.00042 -0.00043 1.93926 A45 1.54106 0.00021 0.00000 0.00065 0.00065 1.54171 A46 1.77636 0.00020 0.00000 -0.00157 -0.00157 1.77479 A47 1.85833 -0.00008 0.00000 -0.00597 -0.00594 1.85239 A48 2.77129 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A67 2.27352 0.00005 0.00000 -0.00054 -0.00045 2.27307 A68 1.44171 0.00003 0.00000 0.00459 0.00457 1.44628 A69 1.86331 0.00012 0.00000 0.00197 0.00199 1.86530 A70 2.12590 -0.00015 0.00000 -0.00147 -0.00148 2.12441 A71 2.29392 0.00003 0.00000 -0.00051 -0.00052 2.29340 A72 0.86090 -0.00002 0.00000 -0.00599 -0.00597 0.85493 A73 1.87383 -0.00013 0.00000 -0.00310 -0.00310 1.87073 A74 0.80673 0.00027 0.00000 -0.00617 -0.00615 0.80058 A75 0.93159 0.00008 0.00000 -0.00785 -0.00782 0.92378 A76 1.30396 0.00016 0.00000 -0.00983 -0.00980 1.29416 A77 1.57241 -0.00021 0.00000 -0.00008 -0.00009 1.57233 A78 2.06657 0.00028 0.00000 -0.00432 -0.00431 2.06225 A79 0.84305 0.00010 0.00000 -0.00717 -0.00714 0.83591 A80 0.96227 0.00006 0.00000 -0.00681 -0.00679 0.95547 A81 2.29440 -0.00001 0.00000 -0.00653 -0.00651 2.28789 A82 1.31475 0.00005 0.00000 0.00215 0.00214 1.31688 A83 2.22555 0.00020 0.00000 0.00982 0.00983 2.23537 A84 1.60110 -0.00021 0.00000 -0.00080 -0.00080 1.60030 A85 2.44957 0.00016 0.00000 0.00637 0.00636 2.45593 A86 1.74365 -0.00019 0.00000 -0.00159 -0.00160 1.74205 A87 0.93968 0.00003 0.00000 0.00236 0.00235 0.94203 A88 1.89130 0.00020 0.00000 0.00121 0.00120 1.89250 A89 2.10518 -0.00008 0.00000 -0.00302 -0.00305 2.10213 A90 2.20983 -0.00019 0.00000 -0.00242 -0.00244 2.20739 A91 0.86102 -0.00002 0.00000 -0.00600 -0.00598 0.85504 A92 1.87323 -0.00012 0.00000 -0.00288 -0.00288 1.87035 A93 0.80653 0.00027 0.00000 -0.00610 -0.00608 0.80045 A94 0.93153 0.00008 0.00000 -0.00782 -0.00778 0.92375 A95 1.30399 0.00016 0.00000 -0.00981 -0.00978 1.29422 A96 1.57210 -0.00020 0.00000 0.00007 0.00006 1.57216 A97 2.06625 0.00028 0.00000 -0.00423 -0.00423 2.06202 A98 0.84287 0.00010 0.00000 -0.00710 -0.00707 0.83580 A99 0.96234 0.00006 0.00000 -0.00680 -0.00678 0.95556 A100 2.29363 -0.00001 0.00000 -0.00625 -0.00623 2.28740 A101 1.31450 0.00005 0.00000 0.00219 0.00218 1.31667 A102 2.22567 0.00020 0.00000 0.00985 0.00985 2.23553 A103 1.60039 -0.00021 0.00000 -0.00058 -0.00058 1.59981 A104 2.45007 0.00016 0.00000 0.00631 0.00631 2.45637 A105 1.74279 -0.00018 0.00000 -0.00136 -0.00136 1.74142 A106 0.93971 0.00003 0.00000 0.00237 0.00236 0.94207 A107 1.89135 0.00020 0.00000 0.00119 0.00117 1.89253 A108 2.10536 -0.00009 0.00000 -0.00311 -0.00314 2.10222 A109 2.20990 -0.00019 0.00000 -0.00243 -0.00245 2.20745 D1 -2.94589 -0.00007 0.00000 -0.00317 -0.00316 -2.94905 D2 -0.05544 -0.00003 0.00000 0.00251 0.00250 -0.05294 D3 0.59911 0.00007 0.00000 -0.00257 -0.00255 0.59656 D4 -2.79363 0.00010 0.00000 0.00310 0.00311 -2.79053 D5 -1.18191 -0.00010 0.00000 -0.00081 -0.00082 -1.18273 D6 1.70853 -0.00006 0.00000 0.00487 0.00485 1.71338 D7 -2.74977 -0.00022 0.00000 0.00062 0.00062 -2.74915 D8 1.51731 -0.00008 0.00000 0.00719 0.00714 1.52444 D9 -0.56702 -0.00015 0.00000 0.00213 0.00212 -0.56490 D10 0.78686 -0.00004 0.00000 0.00061 0.00062 0.78748 D11 -1.22925 0.00011 0.00000 0.00719 0.00714 -1.22211 D12 2.96961 0.00004 0.00000 0.00212 0.00212 2.97173 D13 -1.02435 -0.00007 0.00000 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D105 2.91490 0.00003 0.00000 0.00847 0.00846 2.92337 D106 -1.32897 -0.00011 0.00000 0.00295 0.00295 -1.32602 D107 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00012 D108 -0.31317 -0.00011 0.00000 0.00140 0.00139 -0.31178 D109 1.16100 0.00000 0.00000 0.00389 0.00389 1.16489 D110 -3.05479 0.00014 0.00000 0.00703 0.00703 -3.04777 D111 -1.01548 0.00001 0.00000 0.00151 0.00151 -1.01397 D112 0.31362 0.00011 0.00000 -0.00145 -0.00145 0.31217 D113 0.00032 0.00000 0.00000 -0.00005 -0.00005 0.00028 D114 0.95920 0.00035 0.00000 0.02439 0.02443 0.98362 D115 -0.09682 0.00006 0.00000 0.02568 0.02571 -0.07111 D116 0.50452 0.00009 0.00000 0.01981 0.01980 0.52432 D117 2.50947 0.00025 0.00000 0.02453 0.02457 2.53404 D118 -1.55055 0.00010 0.00000 -0.00012 -0.00012 -1.55067 D119 -2.60656 -0.00019 0.00000 0.00117 0.00116 -2.60540 D120 -2.00522 -0.00016 0.00000 -0.00471 -0.00475 -2.00997 D121 -0.00027 0.00000 0.00000 0.00002 0.00002 -0.00025 D122 -0.97181 0.00008 0.00000 -0.00063 -0.00057 -0.97239 D123 1.55014 -0.00010 0.00000 0.00019 0.00019 1.55032 D124 2.60598 0.00019 0.00000 -0.00105 -0.00104 2.60493 D125 2.00418 0.00017 0.00000 0.00491 0.00496 2.00913 D126 -0.00027 0.00000 0.00000 0.00002 0.00002 -0.00025 D127 -0.96200 -0.00035 0.00000 -0.02385 -0.02389 -0.98589 D128 0.09384 -0.00006 0.00000 -0.02509 -0.02512 0.06871 D129 -0.50796 -0.00009 0.00000 -0.01913 -0.01912 -0.52709 D130 -2.51241 -0.00025 0.00000 -0.02402 -0.02406 -2.53647 D131 0.97227 -0.00008 0.00000 0.00056 0.00050 0.97277 D132 1.13175 -0.00015 0.00000 -0.00548 -0.00549 1.12625 D133 1.37010 -0.00014 0.00000 -0.00938 -0.00934 1.36076 D134 1.37233 0.00000 0.00000 -0.00763 -0.00764 1.36470 D135 0.14470 0.00001 0.00000 -0.00109 -0.00104 0.14366 D136 -3.00749 -0.00007 0.00000 -0.00235 -0.00231 -3.00980 D137 -1.13157 0.00015 0.00000 0.00544 0.00546 -1.12611 D138 -1.37004 0.00014 0.00000 0.00937 0.00932 -1.36072 D139 -1.37192 -0.00001 0.00000 0.00755 0.00756 -1.36436 D140 -0.14451 -0.00002 0.00000 0.00101 0.00096 -0.14355 D141 3.00763 0.00007 0.00000 0.00228 0.00223 3.00987 D142 1.78186 -0.00005 0.00000 0.00605 0.00608 1.78794 D143 2.23627 0.00018 0.00000 0.00927 0.00933 2.24560 D144 -0.08850 -0.00005 0.00000 0.00033 0.00030 -0.08820 D145 -2.84479 0.00016 0.00000 0.01085 0.01081 -2.83398 D146 -1.34772 0.00005 0.00000 0.00748 0.00752 -1.34020 D147 -0.89330 0.00028 0.00000 0.01070 0.01077 -0.88253 D148 3.06511 0.00004 0.00000 0.00176 0.00174 3.06685 D149 0.30882 0.00026 0.00000 0.01228 0.01225 0.32107 D150 -1.78152 0.00005 0.00000 -0.00613 -0.00615 -1.78768 D151 -2.23579 -0.00018 0.00000 -0.00943 -0.00949 -2.24527 D152 0.08796 0.00006 0.00000 -0.00011 -0.00008 0.08789 D153 2.84497 -0.00016 0.00000 -0.01092 -0.01088 2.83409 D154 1.34811 -0.00005 0.00000 -0.00757 -0.00761 1.34051 D155 0.89385 -0.00028 0.00000 -0.01087 -0.01094 0.88291 D156 -3.06559 -0.00004 0.00000 -0.00155 -0.00153 -3.06711 D157 -0.30858 -0.00026 0.00000 -0.01236 -0.01233 -0.32091 D158 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D159 -0.42181 -0.00020 0.00000 0.00329 0.00328 -0.41852 D160 -0.02323 0.00002 0.00000 0.00139 0.00137 -0.02185 D161 0.50945 -0.00013 0.00000 -0.00452 -0.00449 0.50496 D162 0.87832 -0.00007 0.00000 -0.00660 -0.00657 0.87175 D163 -1.77138 -0.00031 0.00000 -0.01549 -0.01548 -1.78686 D164 1.78415 -0.00011 0.00000 -0.00374 -0.00373 1.78042 D165 0.42231 0.00020 0.00000 -0.00339 -0.00339 0.41892 D166 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D167 0.39878 0.00022 0.00000 -0.00195 -0.00196 0.39683 D168 0.93146 0.00008 0.00000 -0.00786 -0.00782 0.92364 D169 1.30034 0.00013 0.00000 -0.00994 -0.00991 1.29043 D170 -1.34937 -0.00011 0.00000 -0.01883 -0.01881 -1.36818 D171 2.20616 0.00009 0.00000 -0.00708 -0.00706 2.19910 D172 0.02413 -0.00002 0.00000 -0.00158 -0.00156 0.02257 D173 -0.39797 -0.00022 0.00000 0.00177 0.00178 -0.39620 D174 0.00060 0.00000 0.00000 -0.00013 -0.00013 0.00048 D175 0.53328 -0.00014 0.00000 -0.00604 -0.00599 0.52729 D176 0.90216 -0.00009 0.00000 -0.00812 -0.00808 0.89408 D177 -1.74755 -0.00033 0.00000 -0.01701 -0.01698 -1.76453 D178 1.80798 -0.00013 0.00000 -0.00526 -0.00523 1.80275 D179 -0.50900 0.00013 0.00000 0.00445 0.00442 -0.50458 D180 -0.93110 -0.00008 0.00000 0.00780 0.00776 -0.92335 D181 -0.53253 0.00014 0.00000 0.00590 0.00585 -0.52668 D182 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D183 0.36903 0.00006 0.00000 -0.00210 -0.00210 0.36693 D184 -2.28068 -0.00019 0.00000 -0.01099 -0.01100 -2.29168 D185 1.27485 0.00001 0.00000 0.00076 0.00074 1.27560 D186 -0.87781 0.00007 0.00000 0.00654 0.00651 -0.87130 D187 -1.29991 -0.00013 0.00000 0.00988 0.00985 -1.29006 D188 -0.90133 0.00009 0.00000 0.00798 0.00794 -0.89339 D189 -0.36866 -0.00006 0.00000 0.00207 0.00208 -0.36658 D190 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D191 -2.64949 -0.00024 0.00000 -0.00890 -0.00892 -2.65840 D192 0.90605 -0.00004 0.00000 0.00285 0.00283 0.90888 D193 1.77201 0.00031 0.00000 0.01530 0.01529 1.78729 D194 1.34990 0.00011 0.00000 0.01864 0.01862 1.36853 D195 1.74848 0.00033 0.00000 0.01675 0.01672 1.76520 D196 2.28116 0.00018 0.00000 0.01084 0.01085 2.29201 D197 2.65003 0.00024 0.00000 0.00875 0.00877 2.65880 D198 0.00033 0.00000 0.00000 -0.00014 -0.00014 0.00019 D199 -2.72732 0.00020 0.00000 0.01161 0.01161 -2.71571 D200 -1.78433 0.00012 0.00000 0.00389 0.00388 -1.78045 D201 -2.20643 -0.00009 0.00000 0.00724 0.00722 -2.19921 D202 -1.80785 0.00013 0.00000 0.00534 0.00531 -1.80254 D203 -1.27518 -0.00001 0.00000 -0.00057 -0.00055 -1.27573 D204 -0.90630 0.00005 0.00000 -0.00266 -0.00264 -0.90894 D205 2.72718 -0.00020 0.00000 -0.01155 -0.01154 2.71563 D206 -0.00047 0.00000 0.00000 0.00020 0.00020 -0.00027 Item Value Threshold Converged? Maximum Force 0.005500 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.064555 0.001800 NO RMS Displacement 0.009650 0.001200 NO Predicted change in Energy=-5.323004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279161 1.372346 0.325823 2 6 0 -1.279579 -1.372583 0.325519 3 6 0 -0.841276 -0.703806 1.467707 4 6 0 -0.841003 0.703184 1.467859 5 1 0 -1.115741 2.443464 0.244439 6 1 0 -1.116525 -2.443748 0.243944 7 1 0 -0.300804 -1.241744 2.239784 8 1 0 -0.300247 1.240747 2.239997 9 6 0 -2.394591 0.782281 -0.518541 10 1 0 -2.354071 1.176979 -1.538898 11 1 0 -3.342712 1.137206 -0.091176 12 6 0 -2.394516 -0.781982 -0.519115 13 1 0 -3.342918 -1.137354 -0.092744 14 1 0 -2.353246 -1.175926 -1.539736 15 8 0 2.080022 0.000108 0.343783 16 6 0 1.491435 1.165939 -0.250422 17 6 0 1.491642 -1.165809 -0.250547 18 6 0 0.373374 0.699403 -1.092294 19 8 0 1.914415 2.289758 -0.017439 20 6 0 0.373610 -0.699393 -1.092484 21 8 0 1.914818 -2.289558 -0.017589 22 1 0 -0.042265 1.340977 -1.854072 23 1 0 -0.041995 -1.340956 -1.854282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744929 0.000000 3 C 2.409574 1.394262 0.000000 4 C 1.394276 2.409584 1.406989 0.000000 5 H 1.086565 3.820423 3.387776 2.144951 0.000000 6 H 3.820435 1.086570 2.144937 3.387780 4.887212 7 H 3.384361 2.153957 1.085168 2.161117 4.269225 8 H 2.153986 3.384348 2.161118 1.085168 2.468565 9 C 1.518325 2.568877 2.926845 2.523029 2.230947 10 H 2.161200 3.336293 3.855590 3.399183 2.513511 11 H 2.118354 3.275545 3.475144 2.979515 2.603526 12 C 2.568865 1.518322 2.523119 2.926976 3.552715 13 H 3.276108 2.118406 2.980131 3.476009 4.230398 14 H 3.335815 2.161160 3.399068 3.855329 4.220745 15 O 3.628701 3.629261 3.208221 3.207843 4.024024 16 C 2.837405 3.801884 3.448109 2.933752 2.945222 17 C 3.801550 2.838005 2.933999 3.447794 4.479990 18 C 2.279206 3.005923 3.161958 2.833569 2.654444 19 O 3.340419 4.871546 4.331387 3.509367 3.045333 20 C 3.005886 2.279683 2.833822 3.161940 3.726001 21 O 4.871240 3.341069 3.509526 4.331006 5.626229 22 H 2.506560 3.693911 3.981680 3.475628 2.602226 23 H 3.693974 2.506820 3.475690 3.981650 4.458631 6 7 8 9 10 6 H 0.000000 7 H 2.468520 0.000000 8 H 4.269197 2.482492 0.000000 9 C 3.552759 4.011107 3.493709 0.000000 10 H 4.221339 4.934021 4.301432 1.094786 0.000000 11 H 4.229827 4.510652 3.834277 1.098885 1.753537 12 C 2.230916 3.493786 4.011247 1.564263 2.208873 13 H 2.603238 3.834846 4.511640 2.183031 2.902640 14 H 2.513635 4.301351 4.933711 2.208873 2.352905 15 O 4.024961 3.287149 3.286411 4.623587 4.958901 16 C 4.480590 3.900023 3.068861 3.914113 4.055640 17 C 2.946215 3.069263 3.899383 4.355419 4.683803 18 C 3.726221 3.914756 3.442526 2.828018 2.804726 19 O 5.626810 4.740649 3.331842 4.592507 4.666164 20 C 2.655055 3.442817 3.914545 3.191818 3.340704 21 O 3.046509 3.332061 4.739860 5.315840 5.705671 22 H 4.458683 4.847366 4.103414 2.762105 2.338948 23 H 2.602560 4.103437 4.847165 3.439047 3.432952 11 12 13 14 15 11 H 0.000000 12 C 2.183000 0.000000 13 H 2.274560 1.098884 0.000000 14 H 2.903093 1.094788 1.753489 0.000000 15 O 5.557718 4.623608 5.558116 4.958283 0.000000 16 C 4.836855 4.355136 5.357330 4.682760 1.434808 17 C 5.357262 3.914292 4.837218 4.055278 1.434845 18 C 3.873397 3.191277 4.264223 3.339389 2.337516 19 O 5.382490 5.315463 6.276170 5.704497 2.323877 20 C 4.264595 2.828091 3.873483 2.804080 2.337521 21 O 6.276126 4.592894 5.383030 4.666206 2.323888 22 H 3.747303 3.438336 4.487618 3.431363 3.336555 23 H 4.488269 2.762151 3.747074 2.338388 3.336599 16 17 18 19 20 16 C 0.000000 17 C 2.331747 0.000000 18 C 1.475285 2.331968 0.000000 19 O 1.223177 3.489128 2.461575 0.000000 20 C 2.331966 1.475261 1.398796 3.530555 0.000000 21 O 3.489115 1.223176 3.530571 4.579316 2.461573 22 H 2.225886 3.347856 1.079203 2.846401 2.217224 23 H 3.347879 2.225912 2.217254 4.514821 1.079197 21 22 23 21 O 0.000000 22 H 4.514824 0.000000 23 H 2.846472 2.681933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296602 1.372381 0.308893 2 6 0 -1.297052 -1.372549 0.308695 3 6 0 -0.876990 -0.703730 1.457692 4 6 0 -0.876701 0.703259 1.457791 5 1 0 -1.131892 2.443493 0.230079 6 1 0 -1.132734 -2.443718 0.229771 7 1 0 -0.348893 -1.241644 2.238302 8 1 0 -0.348306 1.240848 2.238424 9 6 0 -2.398448 0.782295 -0.553108 10 1 0 -2.341675 1.176951 -1.572706 11 1 0 -3.353252 1.137250 -0.140914 12 6 0 -2.398386 -0.781967 -0.553617 13 1 0 -3.353463 -1.137310 -0.142393 14 1 0 -2.340868 -1.175954 -1.573435 15 8 0 2.061850 0.000100 0.380416 16 6 0 1.482819 1.165914 -0.223136 17 6 0 1.482996 -1.165833 -0.223163 18 6 0 0.378304 0.699358 -1.082693 19 8 0 1.902049 2.289737 0.016509 20 6 0 0.378525 -0.699438 -1.082822 21 8 0 1.902393 -2.289579 0.016552 22 1 0 -0.025139 1.340907 -1.851021 23 1 0 -0.024901 -1.341026 -1.851117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1967585 0.8614696 0.6476257 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.0579425703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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=46266095. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.495323765 A.U. after 13 cycles Convg = 0.5680D-08 -V/T = 2.0057 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 -0.000778001 -0.000124185 0.000732178 2 6 -0.000780203 0.000120568 0.000733211 3 6 -0.000837906 -0.000153099 0.000584039 4 6 -0.000839070 0.000152699 0.000584530 5 1 -0.000364446 0.000286085 0.000101587 6 1 -0.000358442 -0.000282423 0.000097055 7 1 -0.000093383 0.000000094 0.000037025 8 1 -0.000095139 0.000000252 0.000037939 9 6 -0.000339221 -0.000590640 0.001068296 10 1 -0.000281859 0.000143497 -0.000101845 11 1 -0.000156082 0.000391075 -0.000664361 12 6 -0.000337367 0.000584347 0.001059513 13 1 -0.000154510 -0.000385550 -0.000658265 14 1 -0.000284042 -0.000144466 -0.000102437 15 8 0.000261809 -0.000001078 -0.000023311 16 6 0.001587973 0.000554258 -0.000724568 17 6 0.001584319 -0.000556526 -0.000726010 18 6 0.001260181 -0.000504613 -0.000509220 19 8 -0.000358881 -0.001029237 -0.000119127 20 6 0.001242187 0.000510802 -0.000487992 21 8 -0.000359127 0.001029796 -0.000120192 22 1 0.000239350 0.000015917 -0.000399104 23 1 0.000241861 -0.000017575 -0.000398940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587973 RMS 0.000581121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001094929 RMS 0.000130386 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00725 0.00025 0.00127 0.00249 0.00306 Eigenvalues --- 0.00398 0.00558 0.00584 0.00663 0.00691 Eigenvalues --- 0.00848 0.00863 0.01043 0.01076 0.01192 Eigenvalues --- 0.01213 0.01368 0.01564 0.01747 0.01935 Eigenvalues --- 0.01995 0.02120 0.02170 0.02325 0.02380 Eigenvalues --- 0.02632 0.03046 0.03478 0.03595 0.03725 Eigenvalues --- 0.04532 0.04545 0.05876 0.06132 0.06252 Eigenvalues --- 0.06663 0.07524 0.07553 0.07914 0.10912 Eigenvalues --- 0.11086 0.13193 0.13890 0.17002 0.19350 Eigenvalues --- 0.24551 0.25156 0.25533 0.27245 0.27568 Eigenvalues --- 0.27602 0.28168 0.28786 0.29791 0.32202 Eigenvalues --- 0.33204 0.35520 0.35877 0.39200 0.39286 Eigenvalues --- 0.45477 0.97569 0.98381 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 -0.30591 -0.30568 -0.21353 -0.21348 -0.15623 R12 R4 R10 R27 R32 1 -0.15614 -0.14485 -0.14478 -0.13535 -0.13530 RFO step: Lambda0=9.430501432D-05 Lambda=-3.20968619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942095 RMS(Int)= 0.00012319 Iteration 2 RMS(Cart)= 0.00007355 RMS(Int)= 0.00008694 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63480 -0.00010 0.00000 0.00565 0.00569 2.64049 R2 2.05331 0.00004 0.00000 0.00070 0.00075 2.05406 R3 2.86922 0.00002 0.00000 0.00230 0.00225 2.87147 R4 5.36192 0.00045 0.00000 0.03735 0.03716 5.39908 R5 4.30708 0.00035 0.00000 -0.02510 -0.02512 4.28195 R6 4.73671 0.00029 0.00000 -0.00213 -0.00207 4.73464 R7 2.63477 -0.00010 0.00000 0.00565 0.00570 2.64047 R8 2.05332 0.00003 0.00000 0.00070 0.00074 2.05406 R9 2.86921 0.00002 0.00000 0.00229 0.00224 2.87145 R10 5.36305 0.00045 0.00000 0.03676 0.03657 5.39962 R11 4.30798 0.00034 0.00000 -0.02553 -0.02555 4.28242 R12 4.73720 0.00029 0.00000 -0.00233 -0.00227 4.73493 R13 2.65882 0.00008 0.00000 -0.00464 -0.00458 2.65425 R14 2.05067 -0.00002 0.00000 0.00016 0.00016 2.05083 R15 5.54445 0.00061 0.00000 0.07795 0.07792 5.62237 R16 5.35515 0.00036 0.00000 0.00526 0.00531 5.36046 R17 2.05067 -0.00002 0.00000 0.00016 0.00016 2.05083 R18 5.54399 0.00061 0.00000 0.07815 0.07812 5.62211 R19 5.35467 0.00036 0.00000 0.00550 0.00556 5.36023 R20 5.56566 0.00037 0.00000 0.04834 0.04836 5.61402 R21 5.01617 0.00023 0.00000 -0.00807 -0.00816 5.00801 R22 5.56754 0.00036 0.00000 0.04721 0.04723 5.61477 R23 5.01733 0.00023 0.00000 -0.00872 -0.00881 5.00851 R24 2.06885 0.00007 0.00000 0.00066 0.00053 2.06938 R25 2.07659 0.00001 0.00000 -0.00003 -0.00003 2.07657 R26 2.95603 -0.00012 0.00000 -0.00259 -0.00268 2.95334 R27 5.34418 0.00032 0.00000 -0.00147 -0.00143 5.34275 R28 5.21962 0.00024 0.00000 0.01444 0.01455 5.23418 R29 5.30016 0.00027 0.00000 0.00656 0.00656 5.30672 R30 2.07659 0.00001 0.00000 -0.00002 -0.00002 2.07657 R31 2.06885 0.00007 0.00000 0.00066 0.00053 2.06938 R32 5.34432 0.00032 0.00000 -0.00156 -0.00153 5.34279 R33 5.21971 0.00024 0.00000 0.01434 0.01446 5.23417 R34 5.29894 0.00027 0.00000 0.00725 0.00725 5.30619 R35 2.71139 -0.00018 0.00000 -0.00027 -0.00049 2.71091 R36 2.71146 -0.00018 0.00000 -0.00028 -0.00050 2.71097 R37 2.78788 -0.00008 0.00000 0.00212 0.00242 2.79030 R38 2.31147 -0.00109 0.00000 -0.00093 -0.00093 2.31054 R39 2.78784 -0.00008 0.00000 0.00214 0.00244 2.79028 R40 2.31147 -0.00109 0.00000 -0.00093 -0.00093 2.31054 R41 2.64334 -0.00038 0.00000 0.00754 0.00784 2.65118 R42 2.03940 0.00003 0.00000 0.00108 0.00104 2.04044 R43 2.03939 0.00003 0.00000 0.00108 0.00105 2.04043 A1 2.07968 -0.00001 0.00000 -0.00131 -0.00149 2.07818 A2 2.09423 0.00002 0.00000 -0.00609 -0.00626 2.08797 A3 2.15467 0.00004 0.00000 0.01221 0.01222 2.16689 A4 2.03974 -0.00001 0.00000 -0.00359 -0.00369 2.03605 A5 1.44343 -0.00003 0.00000 0.00824 0.00826 1.45169 A6 2.18479 -0.00007 0.00000 0.00294 0.00290 2.18769 A7 0.85081 -0.00008 0.00000 -0.00509 -0.00515 0.84566 A8 2.07967 -0.00001 0.00000 -0.00129 -0.00148 2.07819 A9 2.09437 0.00002 0.00000 -0.00616 -0.00633 2.08805 A10 2.15447 0.00004 0.00000 0.01231 0.01231 2.16678 A11 2.03969 -0.00001 0.00000 -0.00355 -0.00364 2.03605 A12 1.44352 -0.00003 0.00000 0.00817 0.00819 1.45171 A13 2.18436 -0.00007 0.00000 0.00314 0.00310 2.18746 A14 0.85065 -0.00008 0.00000 -0.00502 -0.00507 0.84558 A15 2.07124 -0.00004 0.00000 -0.00277 -0.00282 2.06842 A16 2.09629 0.00001 0.00000 0.00080 0.00087 2.09716 A17 2.08926 0.00002 0.00000 0.00232 0.00229 2.09155 A18 1.72883 -0.00007 0.00000 -0.00184 -0.00186 1.72697 A19 1.56925 -0.00004 0.00000 0.00118 0.00120 1.57045 A20 1.51336 0.00007 0.00000 0.01536 0.01540 1.52876 A21 2.01533 0.00000 0.00000 0.00996 0.00990 2.02523 A22 2.07121 -0.00004 0.00000 -0.00276 -0.00280 2.06840 A23 2.09632 0.00001 0.00000 0.00079 0.00086 2.09717 A24 2.08926 0.00002 0.00000 0.00232 0.00230 2.09156 A25 1.72928 -0.00007 0.00000 -0.00208 -0.00210 1.72718 A26 1.56945 -0.00004 0.00000 0.00110 0.00112 1.57057 A27 1.51319 0.00007 0.00000 0.01544 0.01549 1.52868 A28 2.01527 0.00000 0.00000 0.00998 0.00993 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0.00000 0.00000 -0.00475 -0.00478 -0.14832 D141 3.00987 -0.00001 0.00000 -0.00155 -0.00163 3.00824 D142 1.78794 0.00004 0.00000 0.00967 0.00966 1.79759 D143 2.24560 0.00007 0.00000 0.02521 0.02567 2.27127 D144 -0.08820 -0.00001 0.00000 -0.00274 -0.00276 -0.09095 D145 -2.83398 0.00006 0.00000 0.03343 0.03331 -2.80066 D146 -1.34020 0.00003 0.00000 0.01326 0.01320 -1.32700 D147 -0.88253 0.00006 0.00000 0.02880 0.02921 -0.85333 D148 3.06685 -0.00002 0.00000 0.00086 0.00078 3.06763 D149 0.32107 0.00004 0.00000 0.03703 0.03686 0.35793 D150 -1.78768 -0.00005 0.00000 -0.00982 -0.00982 -1.79749 D151 -2.24527 -0.00007 0.00000 -0.02544 -0.02590 -2.27117 D152 0.08789 0.00001 0.00000 0.00297 0.00299 0.09087 D153 2.83409 -0.00006 0.00000 -0.03348 -0.03336 2.80073 D154 1.34051 -0.00003 0.00000 -0.01344 -0.01337 1.32713 D155 0.88291 -0.00006 0.00000 -0.02906 -0.02946 0.85346 D156 -3.06711 0.00002 0.00000 -0.00065 -0.00057 -3.06769 D157 -0.32091 -0.00004 0.00000 -0.03710 -0.03692 -0.35783 D158 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D159 -0.41852 0.00005 0.00000 0.00068 0.00071 -0.41782 D160 -0.02185 0.00000 0.00000 0.00052 0.00052 -0.02133 D161 0.50496 -0.00002 0.00000 -0.00003 -0.00007 0.50489 D162 0.87175 -0.00003 0.00000 0.00006 0.00000 0.87175 D163 -1.78686 -0.00010 0.00000 -0.02813 -0.02811 -1.81497 D164 1.78042 -0.00004 0.00000 0.01055 0.01050 1.79092 D165 0.41892 -0.00005 0.00000 -0.00095 -0.00097 0.41795 D166 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00006 D167 0.39683 -0.00005 0.00000 -0.00026 -0.00029 0.39654 D168 0.92364 -0.00007 0.00000 -0.00081 -0.00087 0.92277 D169 1.29043 -0.00008 0.00000 -0.00072 -0.00081 1.28962 D170 -1.36818 -0.00014 0.00000 -0.02891 -0.02892 -1.39710 D171 2.19910 -0.00008 0.00000 0.00977 0.00969 2.20879 D172 0.02257 0.00000 0.00000 -0.00102 -0.00102 0.02155 D173 -0.39620 0.00005 0.00000 -0.00017 -0.00015 -0.39635 D174 0.00048 0.00000 0.00000 -0.00034 -0.00033 0.00014 D175 0.52729 -0.00003 0.00000 -0.00088 -0.00092 0.52637 D176 0.89408 -0.00003 0.00000 -0.00080 -0.00086 0.89322 D177 -1.76453 -0.00010 0.00000 -0.02899 -0.02896 -1.79350 D178 1.80275 -0.00004 0.00000 0.00969 0.00964 1.81239 D179 -0.50458 0.00002 0.00000 -0.00023 -0.00019 -0.50477 D180 -0.92335 0.00007 0.00000 0.00062 0.00068 -0.92266 D181 -0.52668 0.00003 0.00000 0.00046 0.00050 -0.52618 D182 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D183 0.36693 -0.00001 0.00000 0.00000 -0.00003 0.36690 D184 -2.29168 -0.00007 0.00000 -0.02820 -0.02813 -2.31982 D185 1.27560 -0.00001 0.00000 0.01048 0.01047 1.28607 D186 -0.87130 0.00003 0.00000 -0.00036 -0.00030 -0.87160 D187 -1.29006 0.00008 0.00000 0.00049 0.00057 -1.28949 D188 -0.89339 0.00003 0.00000 0.00033 0.00039 -0.89300 D189 -0.36658 0.00001 0.00000 -0.00022 -0.00020 -0.36678 D190 0.00021 0.00000 0.00000 -0.00013 -0.00013 0.00008 D191 -2.65840 -0.00007 0.00000 -0.02833 -0.02824 -2.68664 D192 0.90888 -0.00001 0.00000 0.01036 0.01036 0.91924 D193 1.78729 0.00010 0.00000 0.02783 0.02780 1.81509 D194 1.36853 0.00014 0.00000 0.02867 0.02867 1.39720 D195 1.76520 0.00010 0.00000 0.02851 0.02849 1.79369 D196 2.29201 0.00007 0.00000 0.02796 0.02790 2.31991 D197 2.65880 0.00006 0.00000 0.02805 0.02797 2.68677 D198 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D199 -2.71571 0.00006 0.00000 0.03854 0.03846 -2.67725 D200 -1.78045 0.00004 0.00000 -0.01054 -0.01050 -1.79094 D201 -2.19921 0.00009 0.00000 -0.00970 -0.00962 -2.20884 D202 -1.80254 0.00004 0.00000 -0.00986 -0.00981 -1.81235 D203 -1.27573 0.00001 0.00000 -0.01041 -0.01040 -1.28613 D204 -0.90894 0.00001 0.00000 -0.01032 -0.01033 -0.91927 D205 2.71563 -0.00006 0.00000 -0.03851 -0.03844 2.67719 D206 -0.00027 0.00000 0.00000 0.00017 0.00017 -0.00010 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.058978 0.001800 NO RMS Displacement 0.009427 0.001200 NO Predicted change in Energy=-1.202206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277873 1.369148 0.324122 2 6 0 -1.278096 -1.369349 0.323795 3 6 0 -0.857355 -0.702558 1.477377 4 6 0 -0.857221 0.702010 1.477548 5 1 0 -1.122425 2.442260 0.248303 6 1 0 -1.122762 -2.442460 0.247687 7 1 0 -0.331704 -1.242657 2.258250 8 1 0 -0.331457 1.241823 2.258541 9 6 0 -2.398482 0.781511 -0.517212 10 1 0 -2.358399 1.175263 -1.538253 11 1 0 -3.345896 1.142662 -0.093546 12 6 0 -2.398470 -0.781332 -0.517575 13 1 0 -3.346024 -1.142700 -0.094403 14 1 0 -2.358071 -1.174620 -1.538785 15 8 0 2.110890 -0.000024 0.320059 16 6 0 1.510825 1.165360 -0.262807 17 6 0 1.510884 -1.165327 -0.263111 18 6 0 0.371218 0.701557 -1.079154 19 8 0 1.939452 2.288382 -0.039054 20 6 0 0.371282 -0.701387 -1.079367 21 8 0 1.939602 -2.288364 -0.039618 22 1 0 -0.035654 1.337049 -1.851472 23 1 0 -0.035597 -1.336715 -1.851810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.738496 0.000000 3 C 2.408069 1.397277 0.000000 4 C 1.397287 2.408071 1.404567 0.000000 5 H 1.086961 3.815533 3.386851 2.147055 0.000000 6 H 3.815528 1.086963 2.147053 3.386851 4.884720 7 H 3.384909 2.157272 1.085255 2.160415 4.271269 8 H 2.157288 3.384906 2.160418 1.085255 2.471383 9 C 1.519514 2.566857 2.925049 2.522076 2.229893 10 H 2.161843 3.333066 3.856600 3.401846 2.514895 11 H 2.121901 3.280269 3.473539 2.975905 2.598008 12 C 2.566856 1.519508 2.522117 2.925109 3.550550 13 H 3.280516 2.121930 2.976187 3.473920 4.232467 14 H 3.332868 2.161821 3.401797 3.856495 4.219281 15 O 3.654910 3.655174 3.262425 3.262256 4.052682 16 C 2.857070 3.814044 3.482188 2.975092 2.970810 17 C 3.813865 2.857358 2.975232 3.482062 4.495614 18 C 2.265913 2.996190 3.164929 2.836509 2.650124 19 O 3.365719 4.885004 4.366624 3.555001 3.079178 20 C 2.996099 2.266161 2.836633 3.164894 3.725102 21 O 4.884858 3.366042 3.555140 4.366503 5.642491 22 H 2.505463 3.687823 3.989539 3.487208 2.609908 23 H 3.687766 2.505619 3.487252 3.989497 4.457839 6 7 8 9 10 6 H 0.000000 7 H 2.471369 0.000000 8 H 4.271258 2.484480 0.000000 9 C 3.550566 4.008991 3.491316 0.000000 10 H 4.219514 4.936321 4.304482 1.095068 0.000000 11 H 4.232241 4.506222 3.824786 1.098871 1.750255 12 C 2.229888 3.491353 4.009055 1.562842 2.207182 13 H 2.597940 3.825061 4.506652 2.186136 2.903973 14 H 2.514933 4.304448 4.936198 2.207191 2.349884 15 O 4.053053 3.356633 3.356331 4.652554 4.980880 16 C 4.495860 3.943246 3.123627 3.936336 4.074034 17 C 2.971208 3.123839 3.943009 4.374687 4.698478 18 C 3.725228 3.925854 3.453382 2.827261 2.808198 19 O 5.642715 4.785811 3.395770 4.617029 4.685952 20 C 2.650392 3.453527 3.925753 3.191645 3.344182 21 O 3.079669 3.395958 4.785548 5.335840 5.719740 22 H 4.457910 4.861311 4.121744 2.769806 2.349345 23 H 2.610075 4.121786 4.861212 3.442565 3.435660 11 12 13 14 15 11 H 0.000000 12 C 2.186131 0.000000 13 H 2.285361 1.098872 0.000000 14 H 2.904189 1.095070 1.750231 0.000000 15 O 5.590467 4.652569 5.590653 4.980622 0.000000 16 C 4.859723 4.374597 5.380008 4.698084 1.434550 17 C 5.379951 3.936401 4.859890 4.073849 1.434582 18 C 3.870779 3.191473 4.264845 3.343699 2.340187 19 O 5.408377 5.335699 6.301717 5.719290 2.322747 20 C 4.264947 2.827283 3.870824 2.807915 2.340201 21 O 6.301693 4.617191 5.408640 4.685928 2.322759 22 H 3.753105 3.442342 4.493884 3.435095 3.333311 23 H 4.494094 2.769802 3.753005 2.349073 3.333342 16 17 18 19 20 16 C 0.000000 17 C 2.330687 0.000000 18 C 1.476564 2.334528 0.000000 19 O 1.222687 3.487402 2.461540 0.000000 20 C 2.334539 1.476552 1.402945 3.532722 0.000000 21 O 3.487388 1.222686 3.532717 4.576746 2.461544 22 H 2.223720 3.343135 1.079754 2.844457 2.217423 23 H 3.343162 2.223723 2.217442 4.508684 1.079751 21 22 23 21 O 0.000000 22 H 4.508666 0.000000 23 H 2.844484 2.673764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303850 1.369222 0.299621 2 6 0 -1.304092 -1.369275 0.299621 3 6 0 -0.911884 -0.702346 1.463134 4 6 0 -0.911741 0.702221 1.463138 5 1 0 -1.146571 2.442324 0.227524 6 1 0 -1.146941 -2.442396 0.227492 7 1 0 -0.405631 -1.242354 2.256783 8 1 0 -0.405366 1.242126 2.256779 9 6 0 -2.403402 0.781490 -0.568986 10 1 0 -2.338180 1.175119 -1.588778 11 1 0 -3.360961 1.142699 -0.168827 12 6 0 -2.403397 -0.781352 -0.569159 13 1 0 -3.361090 -1.142662 -0.169410 14 1 0 -2.337862 -1.174765 -1.589017 15 8 0 2.083972 0.000026 0.379190 16 6 0 1.498456 1.165344 -0.218420 17 6 0 1.498500 -1.165343 -0.218440 18 6 0 0.379296 0.701450 -1.062531 19 8 0 1.921453 2.288390 0.015686 20 6 0 0.379352 -0.701495 -1.062572 21 8 0 1.921572 -2.288356 0.015680 22 1 0 -0.008424 1.336850 -1.844713 23 1 0 -0.008385 -1.336914 -1.844726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1985694 0.8506234 0.6416720 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.3292733680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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=46266095. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.495465688 A.U. after 13 cycles Convg = 0.5074D-08 -V/T = 2.0057 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 -0.000210833 0.000240581 -0.000122445 2 6 -0.000207631 -0.000241210 -0.000125712 3 6 0.000021306 0.000275147 0.000258967 4 6 0.000018672 -0.000274699 0.000258394 5 1 -0.000030360 0.000004495 -0.000015284 6 1 -0.000030443 -0.000002852 -0.000015573 7 1 -0.000060433 -0.000003895 0.000006914 8 1 -0.000060635 0.000003797 0.000006972 9 6 -0.000005309 -0.000015043 0.000055883 10 1 0.000050219 0.000033729 -0.000109394 11 1 0.000004382 -0.000021283 -0.000022946 12 6 -0.000008245 0.000012194 0.000052465 13 1 0.000005585 0.000022265 -0.000019583 14 1 0.000049541 -0.000032648 -0.000108646 15 8 -0.000130742 -0.000002860 -0.000363307 16 6 0.000324167 0.000401500 0.000051979 17 6 0.000323011 -0.000401849 0.000052850 18 6 0.000149771 -0.000049801 0.000270316 19 8 -0.000149373 -0.000489481 -0.000118751 20 6 0.000154300 0.000051868 0.000277682 21 8 -0.000150344 0.000490198 -0.000118830 22 1 -0.000028354 0.000075304 -0.000075845 23 1 -0.000028252 -0.000075458 -0.000076105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490198 RMS 0.000171737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000526559 RMS 0.000049789 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00722 0.00025 0.00127 0.00249 0.00295 Eigenvalues --- 0.00363 0.00561 0.00584 0.00648 0.00691 Eigenvalues --- 0.00844 0.00863 0.01033 0.01076 0.01192 Eigenvalues --- 0.01211 0.01368 0.01570 0.01746 0.01936 Eigenvalues --- 0.01994 0.02119 0.02170 0.02325 0.02380 Eigenvalues --- 0.02631 0.03044 0.03477 0.03594 0.03724 Eigenvalues --- 0.04530 0.04543 0.05876 0.06131 0.06251 Eigenvalues --- 0.06662 0.07522 0.07551 0.07912 0.10908 Eigenvalues --- 0.11083 0.13189 0.13886 0.16999 0.19344 Eigenvalues --- 0.24547 0.25153 0.25528 0.27236 0.27568 Eigenvalues --- 0.27596 0.28165 0.28781 0.29784 0.32198 Eigenvalues --- 0.33197 0.35520 0.35877 0.39200 0.39286 Eigenvalues --- 0.45477 0.97536 0.98381 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 0.30609 0.30590 0.21429 0.21425 0.15679 R12 R4 R10 R27 R32 1 0.15674 0.14378 0.14372 0.13623 0.13620 RFO step: Lambda0=3.578929982D-09 Lambda=-1.74638488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269028 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 0.00017 0.00000 0.00051 0.00051 2.64100 R2 2.05406 -0.00002 0.00000 -0.00001 0.00000 2.05405 R3 2.87147 -0.00001 0.00000 0.00017 0.00017 2.87163 R4 5.39908 0.00004 0.00000 0.01518 0.01517 5.41425 R5 4.28195 0.00002 0.00000 0.00185 0.00186 4.28381 R6 4.73464 0.00002 0.00000 -0.00267 -0.00266 4.73198 R7 2.64047 0.00017 0.00000 0.00052 0.00052 2.64099 R8 2.05406 -0.00002 0.00000 -0.00001 -0.00001 2.05406 R9 2.87145 -0.00001 0.00000 0.00017 0.00017 2.87162 R10 5.39962 0.00003 0.00000 0.01465 0.01464 5.41427 R11 4.28242 0.00002 0.00000 0.00164 0.00165 4.28407 R12 4.73493 0.00002 0.00000 -0.00269 -0.00269 4.73225 R13 2.65425 -0.00012 0.00000 -0.00035 -0.00035 2.65390 R14 2.05083 -0.00002 0.00000 0.00000 0.00000 2.05084 R15 5.62237 0.00010 0.00000 0.02038 0.02037 5.64274 R16 5.36046 0.00007 0.00000 0.00281 0.00282 5.36328 R17 2.05083 -0.00002 0.00000 0.00000 0.00000 2.05084 R18 5.62211 0.00010 0.00000 0.02046 0.02045 5.64256 R19 5.36023 0.00007 0.00000 0.00285 0.00285 5.36308 R20 5.61402 0.00004 0.00000 0.01593 0.01593 5.62995 R21 5.00801 0.00001 0.00000 0.00346 0.00346 5.01147 R22 5.61477 0.00004 0.00000 0.01504 0.01505 5.62982 R23 5.00851 0.00001 0.00000 0.00320 0.00320 5.01171 R24 2.06938 0.00005 0.00000 0.00023 0.00022 2.06960 R25 2.07657 -0.00002 0.00000 -0.00006 -0.00006 2.07651 R26 2.95334 0.00005 0.00000 0.00010 0.00009 2.95344 R27 5.34275 0.00001 0.00000 -0.00222 -0.00222 5.34053 R28 5.23418 0.00000 0.00000 -0.00819 -0.00819 5.22599 R29 5.30672 0.00001 0.00000 -0.00533 -0.00533 5.30140 R30 2.07657 -0.00002 0.00000 -0.00006 -0.00006 2.07651 R31 2.06938 0.00005 0.00000 0.00023 0.00022 2.06960 R32 5.34279 0.00001 0.00000 -0.00215 -0.00215 5.34064 R33 5.23417 0.00000 0.00000 -0.00821 -0.00821 5.22596 R34 5.30619 0.00001 0.00000 -0.00452 -0.00452 5.30167 R35 2.71091 -0.00015 0.00000 -0.00056 -0.00057 2.71033 R36 2.71097 -0.00015 0.00000 -0.00058 -0.00059 2.71038 R37 2.79030 -0.00014 0.00000 0.00004 0.00005 2.79035 R38 2.31054 -0.00053 0.00000 -0.00058 -0.00058 2.30997 R39 2.79028 -0.00014 0.00000 0.00004 0.00005 2.79033 R40 2.31054 -0.00053 0.00000 -0.00058 -0.00058 2.30996 R41 2.65118 0.00004 0.00000 0.00036 0.00038 2.65156 R42 2.04044 0.00009 0.00000 0.00033 0.00033 2.04077 R43 2.04043 0.00009 0.00000 0.00033 0.00033 2.04076 A1 2.07818 0.00000 0.00000 0.00035 0.00034 2.07853 A2 2.08797 -0.00002 0.00000 0.00002 0.00002 2.08799 A3 2.16689 0.00000 0.00000 0.00085 0.00085 2.16774 A4 2.03605 0.00003 0.00000 -0.00028 -0.00028 2.03577 A5 1.45169 -0.00001 0.00000 0.00116 0.00116 1.45285 A6 2.18769 -0.00004 0.00000 -0.00373 -0.00373 2.18395 A7 0.84566 -0.00002 0.00000 -0.00178 -0.00178 0.84389 A8 2.07819 0.00000 0.00000 0.00035 0.00035 2.07854 A9 2.08805 -0.00002 0.00000 -0.00006 -0.00006 2.08798 A10 2.16678 0.00000 0.00000 0.00094 0.00094 2.16771 A11 2.03605 0.00003 0.00000 -0.00026 -0.00026 2.03579 A12 1.45171 -0.00001 0.00000 0.00122 0.00122 1.45293 A13 2.18746 -0.00004 0.00000 -0.00354 -0.00354 2.18392 A14 0.84558 -0.00002 0.00000 -0.00171 -0.00171 0.84387 A15 2.06842 0.00002 0.00000 0.00033 0.00033 2.06875 A16 2.09716 -0.00001 0.00000 -0.00019 -0.00019 2.09697 A17 2.09155 -0.00001 0.00000 0.00025 0.00025 2.09181 A18 1.72697 0.00000 0.00000 -0.00045 -0.00045 1.72651 A19 1.57045 0.00001 0.00000 0.00010 0.00010 1.57055 A20 1.52876 0.00004 0.00000 0.00323 0.00323 1.53198 A21 2.02523 0.00000 0.00000 0.00175 0.00175 2.02697 A22 2.06840 0.00002 0.00000 0.00035 0.00035 2.06875 A23 2.09717 -0.00001 0.00000 -0.00021 -0.00021 2.09696 A24 2.09156 -0.00001 0.00000 0.00025 0.00025 2.09181 A25 1.72718 0.00000 0.00000 -0.00069 -0.00069 1.72649 A26 1.57057 0.00001 0.00000 0.00003 0.00004 1.57060 A27 1.52868 0.00004 0.00000 0.00326 0.00326 1.53194 A28 2.02519 0.00000 0.00000 0.00174 0.00173 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0.84548 D105 2.92167 0.00001 0.00000 0.00131 0.00131 2.92298 D106 -1.33109 0.00001 0.00000 0.00128 0.00128 -1.32981 D107 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D108 -0.31383 -0.00001 0.00000 -0.00050 -0.00050 -0.31432 D109 1.15829 0.00001 0.00000 0.00140 0.00140 1.15969 D110 -3.04759 0.00002 0.00000 0.00160 0.00159 -3.04600 D111 -1.01717 0.00002 0.00000 0.00157 0.00156 -1.01560 D112 0.31397 0.00001 0.00000 0.00017 0.00017 0.31414 D113 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00012 D114 0.99315 0.00001 0.00000 0.00355 0.00356 0.99671 D115 -0.06311 -0.00001 0.00000 0.00402 0.00403 -0.05908 D116 0.52615 -0.00001 0.00000 0.00106 0.00106 0.52721 D117 2.54288 -0.00001 0.00000 0.00359 0.00360 2.54648 D118 -1.54981 0.00002 0.00000 0.00019 0.00019 -1.54963 D119 -2.60608 0.00000 0.00000 0.00066 0.00066 -2.60542 D120 -2.01682 0.00000 0.00000 -0.00231 -0.00231 -2.01913 D121 -0.00009 0.00000 0.00000 0.00023 0.00023 0.00014 D122 -0.96199 -0.00002 0.00000 -0.00030 -0.00030 -0.96229 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3.00824 -0.00003 0.00000 0.00055 0.00054 3.00878 D142 1.79759 0.00002 0.00000 0.00496 0.00496 1.80255 D143 2.27127 0.00006 0.00000 0.00988 0.00991 2.28119 D144 -0.09095 0.00001 0.00000 0.00114 0.00114 -0.08981 D145 -2.80066 0.00003 0.00000 0.00426 0.00425 -2.79641 D146 -1.32700 -0.00001 0.00000 0.00359 0.00359 -1.32342 D147 -0.85333 0.00003 0.00000 0.00851 0.00854 -0.84479 D148 3.06763 -0.00003 0.00000 -0.00023 -0.00023 3.06740 D149 0.35793 0.00000 0.00000 0.00289 0.00288 0.36080 D150 -1.79749 -0.00002 0.00000 -0.00510 -0.00510 -1.80259 D151 -2.27117 -0.00006 0.00000 -0.01003 -0.01006 -2.28123 D152 0.09087 -0.00001 0.00000 -0.00105 -0.00105 0.08983 D153 2.80073 -0.00003 0.00000 -0.00422 -0.00421 2.79651 D154 1.32713 0.00001 0.00000 -0.00374 -0.00374 1.32339 D155 0.85346 -0.00003 0.00000 -0.00868 -0.00871 0.84475 D156 -3.06769 0.00003 0.00000 0.00030 0.00031 -3.06737 D157 -0.35783 0.00000 0.00000 -0.00287 -0.00286 -0.36069 D158 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D159 -0.41782 -0.00002 0.00000 0.00022 0.00022 -0.41760 D160 -0.02133 -0.00001 0.00000 -0.00018 -0.00018 -0.02152 D161 0.50489 -0.00001 0.00000 0.00026 0.00025 0.50515 D162 0.87175 0.00000 0.00000 0.00050 0.00049 0.87224 D163 -1.81497 -0.00005 0.00000 -0.00696 -0.00696 -1.82193 D164 1.79092 -0.00002 0.00000 -0.00346 -0.00346 1.78746 D165 0.41795 0.00002 0.00000 -0.00050 -0.00050 0.41744 D166 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D167 0.39654 0.00001 0.00000 -0.00049 -0.00050 0.39605 D168 0.92277 0.00001 0.00000 -0.00006 -0.00006 0.92271 D169 1.28962 0.00002 0.00000 0.00018 0.00018 1.28980 D170 -1.39710 -0.00003 0.00000 -0.00727 -0.00727 -1.40437 D171 2.20879 0.00000 0.00000 -0.00377 -0.00377 2.20502 D172 0.02155 0.00001 0.00000 -0.00038 -0.00037 0.02117 D173 -0.39635 -0.00001 0.00000 0.00004 0.00004 -0.39631 D174 0.00014 0.00000 0.00000 -0.00037 -0.00037 -0.00023 D175 0.52637 0.00000 0.00000 0.00007 0.00007 0.52644 D176 0.89322 0.00001 0.00000 0.00031 0.00031 0.89353 D177 -1.79350 -0.00004 0.00000 -0.00714 -0.00714 -1.80064 D178 1.81239 -0.00001 0.00000 -0.00364 -0.00364 1.80875 D179 -0.50477 0.00001 0.00000 -0.00057 -0.00057 -0.50534 D180 -0.92266 -0.00001 0.00000 -0.00016 -0.00016 -0.92282 D181 -0.52618 0.00000 0.00000 -0.00056 -0.00056 -0.52674 D182 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D183 0.36690 0.00001 0.00000 0.00012 0.00011 0.36702 D184 -2.31982 -0.00004 0.00000 -0.00734 -0.00734 -2.32715 D185 1.28607 -0.00001 0.00000 -0.00384 -0.00384 1.28223 D186 -0.87160 0.00000 0.00000 -0.00089 -0.00089 -0.87248 D187 -1.28949 -0.00002 0.00000 -0.00048 -0.00047 -1.28996 D188 -0.89300 -0.00001 0.00000 -0.00088 -0.00088 -0.89388 D189 -0.36678 -0.00001 0.00000 -0.00044 -0.00044 -0.36722 D190 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00013 D191 -2.68664 -0.00005 0.00000 -0.00766 -0.00765 -2.69430 D192 0.91924 -0.00002 0.00000 -0.00415 -0.00415 0.91509 D193 1.81509 0.00005 0.00000 0.00671 0.00671 1.82180 D194 1.39720 0.00003 0.00000 0.00712 0.00712 1.40432 D195 1.79369 0.00004 0.00000 0.00672 0.00672 1.80041 D196 2.31991 0.00004 0.00000 0.00716 0.00715 2.32707 D197 2.68677 0.00005 0.00000 0.00740 0.00739 2.69416 D198 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D199 -2.67725 0.00003 0.00000 0.00344 0.00344 -2.67381 D200 -1.79094 0.00002 0.00000 0.00326 0.00326 -1.78768 D201 -2.20884 0.00000 0.00000 0.00367 0.00367 -2.20516 D202 -1.81235 0.00001 0.00000 0.00327 0.00327 -1.80908 D203 -1.28613 0.00001 0.00000 0.00371 0.00371 -1.28242 D204 -0.91927 0.00002 0.00000 0.00395 0.00395 -0.91532 D205 2.67719 -0.00003 0.00000 -0.00351 -0.00350 2.67369 D206 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000050 0.000300 YES Maximum Displacement 0.017040 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-8.767016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279971 1.369621 0.326337 2 6 0 -1.279994 -1.369784 0.326011 3 6 0 -0.861170 -0.702419 1.480288 4 6 0 -0.861179 0.701964 1.480466 5 1 0 -1.125424 2.442910 0.251209 6 1 0 -1.125400 -2.443046 0.250574 7 1 0 -0.338201 -1.242707 2.262830 8 1 0 -0.338232 1.242064 2.263152 9 6 0 -2.398187 0.781470 -0.517977 10 1 0 -2.355028 1.174988 -1.539108 11 1 0 -3.346948 1.142413 -0.097234 12 6 0 -2.398238 -0.781421 -0.518107 13 1 0 -3.346983 -1.142370 -0.097331 14 1 0 -2.355206 -1.174786 -1.539305 15 8 0 2.119907 -0.000175 0.311363 16 6 0 1.515670 1.165204 -0.266438 17 6 0 1.515605 -1.165279 -0.266983 18 6 0 0.371101 0.701752 -1.076061 19 8 0 1.945741 2.287875 -0.045390 20 6 0 0.371064 -0.701394 -1.076378 21 8 0 1.945646 -2.288063 -0.046452 22 1 0 -0.037880 1.337010 -1.847699 23 1 0 -0.038027 -1.336296 -1.848249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739405 0.000000 3 C 2.408391 1.397550 0.000000 4 C 1.397557 2.408383 1.404383 0.000000 5 H 1.086959 3.816559 3.387264 2.147508 0.000000 6 H 3.816551 1.086960 2.147509 3.387260 4.885956 7 H 3.385438 2.157404 1.085256 2.160404 4.272015 8 H 2.157405 3.385437 2.160406 1.085256 2.471763 9 C 1.519604 2.567210 2.925306 2.522398 2.229789 10 H 2.161832 3.333201 3.856556 3.401936 2.514914 11 H 2.122128 3.280635 3.474345 2.976941 2.597667 12 C 2.567214 1.519597 2.522380 2.925282 3.550805 13 H 3.280569 2.122117 2.976862 3.474224 4.232143 14 H 3.333280 2.161830 3.401943 3.856595 4.219719 15 O 3.665480 3.665430 3.278164 3.278213 4.062568 16 C 2.865097 3.820065 3.491194 2.985914 2.979240 17 C 3.820078 2.865107 2.986010 3.491315 4.501398 18 C 2.266894 2.997196 3.166245 2.838018 2.651955 19 O 3.374403 4.890989 4.375877 3.566813 3.089346 20 C 2.997104 2.267032 2.838123 3.166274 3.726743 21 O 4.891036 3.374422 3.566990 4.376073 5.648201 22 H 2.504054 3.687085 3.989057 3.486802 2.609824 23 H 3.686901 2.504198 3.486907 3.989038 4.457865 6 7 8 9 10 6 H 0.000000 7 H 2.471774 0.000000 8 H 4.272018 2.484771 0.000000 9 C 3.550798 4.009205 3.491453 0.000000 10 H 4.219611 4.936353 4.304550 1.095184 0.000000 11 H 4.232229 4.506802 3.825405 1.098841 1.750419 12 C 2.229795 3.491439 4.009180 1.562891 2.207226 13 H 2.597735 3.825337 4.506661 2.185936 2.903936 14 H 2.514871 4.304550 4.936398 2.207237 2.349774 15 O 4.062430 3.375560 3.375662 4.659609 4.983001 16 C 4.501335 3.953741 3.137147 3.940661 4.074566 17 C 2.979171 3.137283 3.953935 4.378425 4.698612 18 C 3.726826 3.928387 3.456217 2.826087 2.805378 19 O 5.648107 4.796799 3.411689 4.621938 4.686825 20 C 2.652085 3.456355 3.928434 3.190525 3.341633 21 O 3.089267 3.411966 4.797101 5.339781 5.719838 22 H 4.458057 4.862261 4.122902 2.765472 2.343215 23 H 2.610044 4.123085 4.862272 3.438737 3.430833 11 12 13 14 15 11 H 0.000000 12 C 2.185938 0.000000 13 H 2.284783 1.098842 0.000000 14 H 2.903882 1.095186 1.750418 0.000000 15 O 5.599908 4.659614 5.599869 4.983104 0.000000 16 C 4.865615 4.378511 5.385062 4.698875 1.434247 17 C 5.385042 3.940631 4.865601 4.074564 1.434271 18 C 3.869906 3.190666 4.264135 3.341966 2.340079 19 O 5.415471 5.339868 6.307314 5.720135 2.322236 20 C 4.264031 2.826146 3.869996 2.805521 2.340083 21 O 6.307321 4.621878 5.415453 4.686718 2.322247 22 H 3.748590 3.439019 4.490131 3.431359 3.332515 23 H 4.489879 2.765458 3.748668 2.343256 3.332540 16 17 18 19 20 16 C 0.000000 17 C 2.330483 0.000000 18 C 1.476589 2.334588 0.000000 19 O 1.222381 3.486889 2.461212 0.000000 20 C 2.334591 1.476579 1.403146 3.532461 0.000000 21 O 3.486879 1.222380 3.532461 4.575938 2.461214 22 H 2.223380 3.342668 1.079927 2.843802 2.217490 23 H 3.342694 2.223381 2.217499 4.507800 1.079926 21 22 23 21 O 0.000000 22 H 4.507773 0.000000 23 H 2.843816 2.673307 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308346 -1.369726 0.299326 2 6 0 1.308343 1.369679 0.299601 3 6 0 0.921209 0.702056 1.464741 4 6 0 0.921232 -0.702327 1.464610 5 1 0 1.151811 -2.443000 0.228212 6 1 0 1.151739 2.442956 0.228651 7 1 0 0.419807 1.242166 2.261395 8 1 0 0.419863 -1.242606 2.261170 9 6 0 2.403079 -0.781376 -0.575089 10 1 0 2.332046 -1.174671 -1.594746 11 1 0 3.362980 -1.142400 -0.180498 12 6 0 2.403116 0.781515 -0.574877 13 1 0 3.362999 1.142383 -0.180094 14 1 0 2.332203 1.175103 -1.594432 15 8 0 -2.090681 0.000032 0.377527 16 6 0 -1.502445 -1.165212 -0.216820 17 6 0 -1.502409 1.165270 -0.216854 18 6 0 -0.380421 -0.701569 -1.057303 19 8 0 -1.926311 -2.287938 0.015647 20 6 0 -0.380401 0.701577 -1.057313 21 8 0 -1.926273 2.288001 0.015588 22 1 0 0.007333 -1.336653 -1.839963 23 1 0 0.007450 1.336653 -1.839930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986105 0.8477377 0.6400651 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8421034322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46266095. SCF Done: E(RB3LYP) = -612.495477234 A.U. after 17 cycles Convg = 0.5443D-08 -V/T = 2.0057 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 -0.000024217 -0.000013481 0.000000841 2 6 -0.000023865 0.000011328 0.000000085 3 6 -0.000031694 -0.000045180 0.000010915 4 6 -0.000034190 0.000046397 0.000010684 5 1 0.000004907 -0.000002540 0.000000536 6 1 0.000004243 0.000003778 0.000000509 7 1 -0.000007315 0.000000758 -0.000003490 8 1 -0.000007471 -0.000001052 -0.000003251 9 6 0.000024009 -0.000009724 0.000014510 10 1 0.000001545 0.000020099 -0.000030042 11 1 0.000004668 0.000010344 -0.000015476 12 6 0.000022154 0.000008097 0.000012838 13 1 0.000004662 -0.000010443 -0.000015497 14 1 0.000002146 -0.000017907 -0.000028882 15 8 -0.000048293 -0.000001969 -0.000080491 16 6 0.000037503 0.000070321 0.000033312 17 6 0.000037522 -0.000068699 0.000034601 18 6 0.000033496 -0.000137187 0.000021774 19 8 -0.000025306 -0.000071768 -0.000011680 20 6 0.000036388 0.000136389 0.000024535 21 8 -0.000025741 0.000072144 -0.000011721 22 1 0.000007168 0.000012246 0.000017419 23 1 0.000007680 -0.000011953 0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137187 RMS 0.000036232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079265 RMS 0.000009425 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00719 0.00025 0.00127 0.00249 0.00282 Eigenvalues --- 0.00342 0.00562 0.00584 0.00651 0.00691 Eigenvalues --- 0.00843 0.00863 0.01027 0.01076 0.01192 Eigenvalues --- 0.01207 0.01368 0.01569 0.01746 0.01933 Eigenvalues --- 0.01994 0.02119 0.02170 0.02325 0.02380 Eigenvalues --- 0.02631 0.03044 0.03477 0.03594 0.03724 Eigenvalues --- 0.04529 0.04542 0.05875 0.06130 0.06250 Eigenvalues --- 0.06661 0.07522 0.07549 0.07911 0.10905 Eigenvalues --- 0.11083 0.13188 0.13882 0.16998 0.19342 Eigenvalues --- 0.24545 0.25151 0.25524 0.27230 0.27568 Eigenvalues --- 0.27592 0.28164 0.28779 0.29783 0.32198 Eigenvalues --- 0.33196 0.35520 0.35877 0.39200 0.39286 Eigenvalues --- 0.45472 0.97502 0.98381 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 0.30636 0.30612 0.21619 0.21604 0.15604 R12 R4 R10 R32 R27 1 0.15603 0.14882 0.14852 0.13600 0.13599 RFO step: Lambda0=2.385844028D-08 Lambda=-4.05888966D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038365 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64100 -0.00001 0.00000 0.00002 0.00002 2.64102 R2 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R3 2.87163 -0.00002 0.00000 -0.00003 -0.00003 2.87160 R4 5.41425 0.00000 0.00000 0.00139 0.00139 5.41564 R5 4.28381 0.00001 0.00000 -0.00036 -0.00036 4.28345 R6 4.73198 0.00000 0.00000 -0.00116 -0.00116 4.73081 R7 2.64099 -0.00001 0.00000 0.00003 0.00003 2.64102 R8 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.87162 -0.00001 0.00000 -0.00002 -0.00002 2.87160 R10 5.41427 0.00000 0.00000 0.00152 0.00152 5.41579 R11 4.28407 0.00001 0.00000 -0.00052 -0.00052 4.28355 R12 4.73225 0.00000 0.00000 -0.00140 -0.00140 4.73085 R13 2.65390 0.00002 0.00000 0.00005 0.00005 2.65395 R14 2.05084 0.00000 0.00000 0.00000 0.00000 2.05083 R15 5.64274 0.00001 0.00000 0.00277 0.00277 5.64551 R16 5.36328 0.00001 0.00000 0.00023 0.00023 5.36350 R17 2.05084 0.00000 0.00000 0.00000 0.00000 2.05083 R18 5.64256 0.00001 0.00000 0.00293 0.00293 5.64549 R19 5.36308 0.00001 0.00000 0.00041 0.00041 5.36348 R20 5.62995 0.00000 0.00000 0.00100 0.00100 5.63094 R21 5.01147 0.00001 0.00000 -0.00030 -0.00030 5.01117 R22 5.62982 0.00000 0.00000 0.00136 0.00136 5.63118 R23 5.01171 0.00001 0.00000 -0.00045 -0.00045 5.01127 R24 2.06960 0.00002 0.00000 0.00008 0.00008 2.06967 R25 2.07651 0.00000 0.00000 0.00000 0.00000 2.07650 R26 2.95344 0.00000 0.00000 0.00003 0.00003 2.95347 R27 5.34053 0.00000 0.00000 -0.00079 -0.00079 5.33974 R28 5.22599 -0.00001 0.00000 -0.00190 -0.00190 5.22409 R29 5.30140 0.00000 0.00000 -0.00065 -0.00065 5.30075 R30 2.07651 0.00000 0.00000 -0.00001 -0.00001 2.07650 R31 2.06960 0.00002 0.00000 0.00007 0.00007 2.06967 R32 5.34064 0.00000 0.00000 -0.00085 -0.00085 5.33980 R33 5.22596 -0.00001 0.00000 -0.00179 -0.00179 5.22417 R34 5.30167 0.00000 0.00000 -0.00093 -0.00093 5.30074 R35 2.71033 -0.00005 0.00000 -0.00015 -0.00015 2.71018 R36 2.71038 -0.00005 0.00000 -0.00019 -0.00019 2.71019 R37 2.79035 -0.00002 0.00000 0.00000 0.00000 2.79035 R38 2.30997 -0.00008 0.00000 -0.00011 -0.00011 2.30986 R39 2.79033 -0.00002 0.00000 0.00001 0.00001 2.79034 R40 2.30996 -0.00008 0.00000 -0.00011 -0.00011 2.30985 R41 2.65156 -0.00007 0.00000 -0.00017 -0.00017 2.65139 R42 2.04077 0.00000 0.00000 -0.00001 -0.00001 2.04076 R43 2.04076 0.00000 0.00000 -0.00001 -0.00001 2.04076 A1 2.07853 -0.00001 0.00000 -0.00006 -0.00006 2.07847 A2 2.08799 0.00000 0.00000 -0.00003 -0.00003 2.08796 A3 2.16774 0.00000 0.00000 0.00046 0.00046 2.16820 A4 2.03577 0.00000 0.00000 0.00002 0.00002 2.03579 A5 1.45285 0.00000 0.00000 0.00004 0.00004 1.45289 A6 2.18395 -0.00001 0.00000 -0.00040 -0.00040 2.18356 A7 0.84389 -0.00001 0.00000 -0.00017 -0.00017 0.84372 A8 2.07854 -0.00001 0.00000 -0.00006 -0.00006 2.07847 A9 2.08798 0.00000 0.00000 -0.00001 -0.00001 2.08797 A10 2.16771 0.00000 0.00000 0.00046 0.00046 2.16817 A11 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-0.02133 D161 0.50515 0.00000 0.00000 0.00024 0.00024 0.50539 D162 0.87224 0.00000 0.00000 0.00033 0.00033 0.87257 D163 -1.82193 -0.00001 0.00000 -0.00087 -0.00087 -1.82280 D164 1.78746 0.00000 0.00000 -0.00043 -0.00043 1.78703 D165 0.41744 0.00000 0.00000 0.00003 0.00003 0.41748 D166 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D167 0.39605 0.00000 0.00000 0.00006 0.00006 0.39611 D168 0.92271 0.00000 0.00000 0.00011 0.00011 0.92282 D169 1.28980 0.00000 0.00000 0.00020 0.00020 1.29000 D170 -1.40437 -0.00001 0.00000 -0.00100 -0.00100 -1.40537 D171 2.20502 0.00000 0.00000 -0.00056 -0.00056 2.20446 D172 0.02117 0.00000 0.00000 0.00028 0.00028 0.02145 D173 -0.39631 0.00000 0.00000 0.00031 0.00031 -0.39600 D174 -0.00023 0.00000 0.00000 0.00031 0.00031 0.00008 D175 0.52644 0.00000 0.00000 0.00036 0.00036 0.52680 D176 0.89353 0.00000 0.00000 0.00045 0.00045 0.89398 D177 -1.80064 0.00000 0.00000 -0.00075 -0.00075 -1.80139 D178 1.80875 0.00000 0.00000 -0.00031 -0.00031 1.80844 D179 -0.50534 0.00000 0.00000 0.00001 0.00001 -0.50533 D180 -0.92282 0.00000 0.00000 0.00004 0.00004 -0.92278 D181 -0.52674 0.00000 0.00000 0.00004 0.00004 -0.52670 D182 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00002 D183 0.36702 0.00000 0.00000 0.00018 0.00018 0.36720 D184 -2.32715 0.00000 0.00000 -0.00102 -0.00102 -2.32817 D185 1.28223 0.00000 0.00000 -0.00058 -0.00058 1.28166 D186 -0.87248 0.00000 0.00000 -0.00002 -0.00002 -0.87250 D187 -1.28996 0.00000 0.00000 0.00000 0.00000 -1.28996 D188 -0.89388 0.00000 0.00000 0.00001 0.00001 -0.89387 D189 -0.36722 0.00000 0.00000 0.00006 0.00006 -0.36716 D190 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00002 D191 -2.69430 -0.00001 0.00000 -0.00105 -0.00105 -2.69535 D192 0.91509 0.00000 0.00000 -0.00061 -0.00061 0.91448 D193 1.82180 0.00001 0.00000 0.00106 0.00106 1.82286 D194 1.40432 0.00001 0.00000 0.00108 0.00108 1.40540 D195 1.80041 0.00000 0.00000 0.00109 0.00109 1.80149 D196 2.32707 0.00000 0.00000 0.00114 0.00114 2.32821 D197 2.69416 0.00001 0.00000 0.00123 0.00123 2.69539 D198 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D199 -2.67381 0.00000 0.00000 0.00047 0.00047 -2.67334 D200 -1.78768 0.00000 0.00000 0.00068 0.00068 -1.78700 D201 -2.20516 0.00000 0.00000 0.00071 0.00071 -2.20446 D202 -1.80908 0.00000 0.00000 0.00071 0.00071 -1.80837 D203 -1.28242 0.00000 0.00000 0.00077 0.00077 -1.28165 D204 -0.91532 0.00000 0.00000 0.00085 0.00085 -0.91447 D205 2.67369 0.00000 0.00000 -0.00035 -0.00035 2.67334 D206 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00001 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002727 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.910173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280045 1.369571 0.326582 2 6 0 -1.280125 -1.369742 0.326164 3 6 0 -0.861853 -0.702478 1.480720 4 6 0 -0.861813 0.701931 1.480936 5 1 0 -1.125371 2.442850 0.251534 6 1 0 -1.125506 -2.443003 0.250782 7 1 0 -0.339215 -1.242836 2.263434 8 1 0 -0.339144 1.242015 2.263818 9 6 0 -2.398050 0.781531 -0.518059 10 1 0 -2.354717 1.175255 -1.539146 11 1 0 -3.346891 1.142482 -0.097509 12 6 0 -2.398075 -0.781377 -0.518324 13 1 0 -3.346945 -1.142442 -0.097939 14 1 0 -2.354711 -1.174746 -1.539545 15 8 0 2.121170 -0.000069 0.309920 16 6 0 1.516172 1.165225 -0.267056 17 6 0 1.516184 -1.165218 -0.267373 18 6 0 0.370911 0.701634 -1.075616 19 8 0 1.946314 2.287896 -0.046468 20 6 0 0.370928 -0.701421 -1.075817 21 8 0 1.946337 -2.287944 -0.047084 22 1 0 -0.038457 1.336905 -1.847032 23 1 0 -0.038429 -1.336487 -1.847404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739313 0.000000 3 C 2.408383 1.397567 0.000000 4 C 1.397568 2.408384 1.404409 0.000000 5 H 1.086960 3.816460 3.387245 2.147485 0.000000 6 H 3.816458 1.086959 2.147484 3.387244 4.885853 7 H 3.385443 2.157413 1.085255 2.160446 4.272009 8 H 2.157417 3.385443 2.160445 1.085255 2.471728 9 C 1.519587 2.567185 2.925286 2.522368 2.229791 10 H 2.161856 3.333337 3.856698 3.402014 2.514880 11 H 2.122092 3.280592 3.474204 2.976774 2.597680 12 C 2.567184 1.519587 2.522376 2.925294 3.550788 13 H 3.280626 2.122091 2.976813 3.474254 4.232238 14 H 3.333300 2.161857 3.402009 3.856678 4.219744 15 O 3.666669 3.666753 3.280637 3.280591 4.063408 16 C 2.865833 3.820634 3.492568 2.987462 2.979767 17 C 3.820581 2.865913 2.987476 3.492520 4.501691 18 C 2.266706 2.996916 3.166400 2.838234 2.651795 19 O 3.375187 4.891532 4.377265 3.568449 3.089994 20 C 2.996906 2.266756 2.838244 3.166392 3.726554 21 O 4.891481 3.375273 3.568447 4.377202 5.648448 22 H 2.503439 3.686524 3.988859 3.486614 2.609305 23 H 3.686540 2.503460 3.486603 3.988854 4.457619 6 7 8 9 10 6 H 0.000000 7 H 2.471724 0.000000 8 H 4.272006 2.484851 0.000000 9 C 3.550789 4.009185 3.491415 0.000000 10 H 4.219787 4.936500 4.304594 1.095225 0.000000 11 H 4.232205 4.506651 3.825220 1.098839 1.750372 12 C 2.229789 3.491422 4.009192 1.562907 2.207344 13 H 2.597664 3.825258 4.506706 2.185995 2.904018 14 H 2.514894 4.304591 4.936478 2.207336 2.350002 15 O 4.063537 3.378488 3.378408 4.660451 4.983372 16 C 4.501770 3.955325 3.139015 3.940985 4.074567 17 C 2.979890 3.139031 3.955242 4.378801 4.698840 18 C 3.726572 3.928676 3.456589 2.825668 2.805035 19 O 5.648527 4.798475 3.413885 4.622233 4.686676 20 C 2.651847 3.456593 3.928652 3.190216 3.341516 21 O 3.090144 3.413867 4.798364 5.340149 5.720058 22 H 4.457601 4.862247 4.122924 2.764469 2.342218 23 H 2.609310 4.122891 4.862227 3.438164 3.430607 11 12 13 14 15 11 H 0.000000 12 C 2.185994 0.000000 13 H 2.284924 1.098839 0.000000 14 H 2.904038 1.095222 1.750372 0.000000 15 O 5.600992 4.660473 5.601040 4.983363 0.000000 16 C 4.866071 4.378781 5.385521 4.698769 1.434166 17 C 5.385520 3.941032 4.866133 4.074597 1.434172 18 C 3.869508 3.190169 4.263675 3.341414 2.339980 19 O 5.415958 5.340113 6.307810 5.719964 2.322148 20 C 4.263713 2.825698 3.869539 2.805030 2.339981 21 O 6.307822 4.622307 5.416050 4.686754 2.322152 22 H 3.747582 3.438078 4.489163 3.430448 3.332256 23 H 4.489247 2.764512 3.747607 2.342242 3.332256 16 17 18 19 20 16 C 0.000000 17 C 2.330443 0.000000 18 C 1.476588 2.334533 0.000000 19 O 1.222323 3.486805 2.461152 0.000000 20 C 2.334533 1.476584 1.403055 3.532339 0.000000 21 O 3.486804 1.222322 3.532339 4.575840 2.461150 22 H 2.223212 3.342581 1.079923 2.843542 2.217463 23 H 3.342582 2.223208 2.217466 4.507631 1.079921 21 22 23 21 O 0.000000 22 H 4.507632 0.000000 23 H 2.843540 2.673393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308693 1.369646 0.299390 2 6 0 -1.308766 -1.369668 0.299335 3 6 0 -0.922608 -0.702249 1.464936 4 6 0 -0.922572 0.702160 1.464967 5 1 0 -1.151998 2.442914 0.228508 6 1 0 -1.152122 -2.442939 0.228405 7 1 0 -0.421835 -1.242501 2.261888 8 1 0 -0.421770 1.242350 2.261942 9 6 0 -2.402893 0.781490 -0.575792 10 1 0 -2.331315 1.175079 -1.595342 11 1 0 -3.363010 1.142495 -0.181713 12 6 0 -2.402913 -0.781417 -0.575850 13 1 0 -3.363056 -1.142429 -0.181839 14 1 0 -2.331302 -1.174923 -1.595427 15 8 0 2.091679 0.000010 0.377053 16 6 0 1.502883 1.165225 -0.216601 17 6 0 1.502899 -1.165218 -0.216607 18 6 0 0.380438 0.701524 -1.056488 19 8 0 1.926757 2.287927 0.015657 20 6 0 0.380459 -0.701530 -1.056501 21 8 0 1.926789 -2.287913 0.015653 22 1 0 -0.007420 1.336692 -1.839023 23 1 0 -0.007387 -1.336701 -1.839038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986515 0.8474300 0.6398963 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8011013289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46266095. SCF Done: E(RB3LYP) = -612.495477689 A.U. after 17 cycles Convg = 0.3441D-08 -V/T = 2.0057 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 -0.000000165 0.000001399 -0.000002850 2 6 0.000001203 -0.000000225 -0.000002808 3 6 -0.000008189 -0.000004801 -0.000003541 4 6 -0.000007228 0.000004387 -0.000002943 5 1 -0.000000814 -0.000002191 -0.000002361 6 1 -0.000000472 0.000001360 -0.000002512 7 1 -0.000009120 0.000000316 0.000001165 8 1 -0.000009046 -0.000000142 0.000000985 9 6 0.000001797 0.000001100 -0.000007222 10 1 0.000006511 -0.000000163 -0.000009688 11 1 -0.000000101 -0.000000768 -0.000009665 12 6 0.000002777 0.000000229 -0.000006762 13 1 -0.000000187 0.000000970 -0.000009841 14 1 0.000006715 -0.000001579 -0.000010666 15 8 -0.000004089 -0.000001088 0.000004803 16 6 -0.000004082 0.000001782 0.000007403 17 6 -0.000004198 -0.000001045 0.000008207 18 6 0.000006782 -0.000024385 0.000009855 19 8 0.000001440 0.000005321 0.000010591 20 6 0.000004421 0.000025194 0.000009920 21 8 0.000001753 -0.000005400 0.000010740 22 1 0.000007445 0.000000991 0.000003912 23 1 0.000006847 -0.000001263 0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025194 RMS 0.000006705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010990 RMS 0.000001028 Search for a saddle point. Step number 6 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00716 0.00026 0.00127 0.00248 0.00284 Eigenvalues --- 0.00334 0.00553 0.00584 0.00649 0.00691 Eigenvalues --- 0.00844 0.00863 0.01026 0.01076 0.01192 Eigenvalues --- 0.01211 0.01368 0.01569 0.01746 0.01928 Eigenvalues --- 0.01994 0.02119 0.02170 0.02325 0.02379 Eigenvalues --- 0.02630 0.03044 0.03477 0.03593 0.03724 Eigenvalues --- 0.04529 0.04542 0.05875 0.06130 0.06250 Eigenvalues --- 0.06661 0.07522 0.07547 0.07911 0.10901 Eigenvalues --- 0.11082 0.13188 0.13874 0.16997 0.19342 Eigenvalues --- 0.24545 0.25151 0.25522 0.27227 0.27568 Eigenvalues --- 0.27590 0.28164 0.28777 0.29772 0.32198 Eigenvalues --- 0.33195 0.35520 0.35877 0.39200 0.39286 Eigenvalues --- 0.45465 0.97479 0.98381 Eigenvectors required to have negative eigenvalues: R5 R11 R23 R21 R12 1 0.30575 0.30575 0.21608 0.21607 0.15476 R6 R10 R4 R32 R27 1 0.15466 0.14845 0.14839 0.13536 0.13506 RFO step: Lambda0=1.077892116D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 0.00000 0.00000 -0.00001 -0.00001 2.64101 R2 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R3 2.87160 0.00000 0.00000 0.00000 0.00000 2.87160 R4 5.41564 0.00000 0.00000 0.00012 0.00012 5.41576 R5 4.28345 0.00000 0.00000 0.00002 0.00002 4.28347 R6 4.73081 0.00000 0.00000 -0.00012 -0.00012 4.73069 R7 2.64102 0.00000 0.00000 -0.00001 -0.00001 2.64101 R8 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.87160 0.00000 0.00000 0.00000 0.00000 2.87160 R10 5.41579 0.00000 0.00000 -0.00003 -0.00003 5.41576 R11 4.28355 0.00000 0.00000 -0.00002 -0.00002 4.28353 R12 4.73085 0.00000 0.00000 -0.00010 -0.00010 4.73075 R13 2.65395 0.00000 0.00000 0.00001 0.00001 2.65396 R14 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R15 5.64551 0.00000 0.00000 0.00008 0.00008 5.64559 R16 5.36350 0.00000 0.00000 0.00000 0.00000 5.36350 R17 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R18 5.64549 0.00000 0.00000 0.00006 0.00006 5.64555 R19 5.36348 0.00000 0.00000 -0.00003 -0.00003 5.36346 R20 5.63094 0.00000 0.00000 0.00013 0.00013 5.63107 R21 5.01117 0.00000 0.00000 0.00000 0.00000 5.01116 R22 5.63118 0.00000 0.00000 -0.00014 -0.00014 5.63104 R23 5.01127 0.00000 0.00000 -0.00005 -0.00005 5.01122 R24 2.06967 0.00000 0.00000 0.00000 0.00000 2.06968 R25 2.07650 0.00000 0.00000 0.00000 0.00000 2.07651 R26 2.95347 0.00000 0.00000 0.00001 0.00001 2.95348 R27 5.33974 0.00000 0.00000 -0.00002 -0.00002 5.33972 R28 5.22409 0.00000 0.00000 -0.00011 -0.00011 5.22398 R29 5.30075 0.00000 0.00000 -0.00006 -0.00006 5.30069 R30 2.07650 0.00000 0.00000 0.00000 0.00000 2.07651 R31 2.06967 0.00000 0.00000 0.00001 0.00001 2.06968 R32 5.33980 0.00000 0.00000 -0.00006 -0.00006 5.33974 R33 5.22417 0.00000 0.00000 -0.00020 -0.00020 5.22397 R34 5.30074 0.00000 0.00000 -0.00001 -0.00001 5.30073 R35 2.71018 0.00000 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-0.00002 -0.00002 0.00000 D199 -2.67334 0.00000 0.00000 -0.00005 -0.00005 -2.67338 D200 -1.78700 0.00000 0.00000 0.00002 0.00002 -1.78698 D201 -2.20446 0.00000 0.00000 0.00005 0.00005 -2.20441 D202 -1.80837 0.00000 0.00000 -0.00001 -0.00001 -1.80838 D203 -1.28165 0.00000 0.00000 0.00005 0.00005 -1.28161 D204 -0.91447 0.00000 0.00000 0.00004 0.00004 -0.91443 D205 2.67334 0.00000 0.00000 0.00002 0.00002 2.67336 D206 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.730021D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5196 -DE/DX = 0.0 ! ! R4 R(1,16) 2.8658 -DE/DX = 0.0 ! ! R5 R(1,18) 2.2667 -DE/DX = 0.0 ! ! R6 R(1,22) 2.5034 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R8 R(2,6) 1.087 -DE/DX = 0.0 ! ! R9 R(2,12) 1.5196 -DE/DX = 0.0 ! ! R10 R(2,17) 2.8659 -DE/DX = 0.0 ! ! R11 R(2,20) 2.2668 -DE/DX = 0.0 ! ! R12 R(2,23) 2.5035 -DE/DX = 0.0 ! ! R13 R(3,4) 1.4044 -DE/DX = 0.0 ! ! R14 R(3,7) 1.0853 -DE/DX = 0.0 ! ! R15 R(3,17) 2.9875 -DE/DX = 0.0 ! ! R16 R(3,20) 2.8382 -DE/DX = 0.0 ! ! R17 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R18 R(4,16) 2.9875 -DE/DX = 0.0 ! ! R19 R(4,18) 2.8382 -DE/DX = 0.0 ! ! R20 R(5,16) 2.9798 -DE/DX = 0.0 ! ! R21 R(5,18) 2.6518 -DE/DX = 0.0 ! ! R22 R(6,17) 2.9799 -DE/DX = 0.0 ! ! R23 R(6,20) 2.6518 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0952 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0988 -DE/DX = 0.0 ! ! R26 R(9,12) 1.5629 -DE/DX = 0.0 ! ! R27 R(9,18) 2.8257 -DE/DX = 0.0 ! ! R28 R(9,22) 2.7645 -DE/DX = 0.0 ! ! R29 R(10,18) 2.805 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0988 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R32 R(12,20) 2.8257 -DE/DX = 0.0 ! ! R33 R(12,23) 2.7645 -DE/DX = 0.0 ! ! R34 R(14,20) 2.805 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4342 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4342 -DE/DX = 0.0 ! ! R37 R(16,18) 1.4766 -DE/DX = 0.0 ! ! R38 R(16,19) 1.2223 -DE/DX = 0.0 ! ! R39 R(17,20) 1.4766 -DE/DX = 0.0 ! ! R40 R(17,21) 1.2223 -DE/DX = 0.0 ! ! R41 R(18,20) 1.4031 -DE/DX = 0.0 ! ! R42 R(18,22) 1.0799 -DE/DX = 0.0 ! ! R43 R(20,23) 1.0799 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.0877 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.6311 -DE/DX = 0.0 ! ! A3 A(4,1,22) 124.229 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.6424 -DE/DX = 0.0 ! ! A5 A(5,1,22) 83.2442 -DE/DX = 0.0 ! ! A6 A(9,1,16) 125.1085 -DE/DX = 0.0 ! ! A7 A(16,1,22) 48.3416 -DE/DX = 0.0 ! ! A8 A(3,2,6) 119.0878 -DE/DX = 0.0 ! ! A9 A(3,2,12) 119.6318 -DE/DX = 0.0 ! ! A10 A(3,2,23) 124.2269 -DE/DX = 0.0 ! ! A11 A(6,2,12) 116.6423 -DE/DX = 0.0 ! ! A12 A(6,2,23) 83.2435 -DE/DX = 0.0 ! ! A13 A(12,2,17) 125.1066 -DE/DX = 0.0 ! ! A14 A(17,2,23) 48.3403 -DE/DX = 0.0 ! ! A15 A(2,3,4) 118.5276 -DE/DX = 0.0 ! ! A16 A(2,3,7) 120.1473 -DE/DX = 0.0 ! ! A17 A(4,3,7) 119.8535 -DE/DX = 0.0 ! ! A18 A(4,3,17) 98.9145 -DE/DX = 0.0 ! ! A19 A(4,3,20) 89.9859 -DE/DX = 0.0 ! ! A20 A(7,3,17) 87.7968 -DE/DX = 0.0 ! ! A21 A(7,3,20) 116.1457 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5275 -DE/DX = 0.0 ! ! A23 A(1,4,8) 120.1475 -DE/DX = 0.0 ! ! A24 A(3,4,8) 119.8534 -DE/DX = 0.0 ! ! A25 A(3,4,16) 98.9175 -DE/DX = 0.0 ! ! A26 A(3,4,18) 89.9867 -DE/DX = 0.0 ! ! A27 A(8,4,16) 87.7967 -DE/DX = 0.0 ! ! A28 A(8,4,18) 116.1462 -DE/DX = 0.0 ! ! A29 A(1,9,10) 110.4865 -DE/DX = 0.0 ! ! A30 A(1,9,11) 107.1847 -DE/DX = 0.0 ! ! A31 A(1,9,12) 112.7729 -DE/DX = 0.0 ! ! A32 A(10,9,11) 105.8365 -DE/DX = 0.0 ! ! A33 A(10,9,12) 111.0593 -DE/DX = 0.0 ! ! A34 A(10,9,22) 56.3455 -DE/DX = 0.0 ! ! A35 A(11,9,12) 109.1799 -DE/DX = 0.0 ! ! A36 A(11,9,18) 158.5867 -DE/DX = 0.0 ! ! A37 A(11,9,22) 148.7625 -DE/DX = 0.0 ! ! A38 A(12,9,18) 88.3787 -DE/DX = 0.0 ! ! A39 A(12,9,22) 101.5855 -DE/DX = 0.0 ! ! A40 A(2,12,9) 112.773 -DE/DX = 0.0 ! ! A41 A(2,12,13) 107.1846 -DE/DX = 0.0 ! ! A42 A(2,12,14) 110.4868 -DE/DX = 0.0 ! ! A43 A(9,12,13) 109.18 -DE/DX = 0.0 ! ! A44 A(9,12,14) 111.0588 -DE/DX = 0.0 ! ! A45 A(9,12,20) 88.3796 -DE/DX = 0.0 ! ! A46 A(9,12,23) 101.5877 -DE/DX = 0.0 ! ! A47 A(13,12,14) 105.8366 -DE/DX = 0.0 ! ! A48 A(13,12,20) 158.5868 -DE/DX = 0.0 ! ! A49 A(13,12,23) 148.7602 -DE/DX = 0.0 ! ! A50 A(14,12,23) 56.3446 -DE/DX = 0.0 ! ! A51 A(16,15,17) 108.6762 -DE/DX = 0.0 ! ! A52 A(1,16,15) 112.7183 -DE/DX = 0.0 ! ! A53 A(1,16,19) 103.9151 -DE/DX = 0.0 ! ! A54 A(4,16,5) 42.1854 -DE/DX = 0.0 ! ! A55 A(4,16,15) 88.5322 -DE/DX = 0.0 ! ! A56 A(4,16,19) 108.479 -DE/DX = 0.0 ! ! A57 A(5,16,15) 130.7176 -DE/DX = 0.0 ! ! A58 A(5,16,19) 83.4969 -DE/DX = 0.0 ! ! A59 A(15,16,18) 107.001 -DE/DX = 0.0 ! ! A60 A(15,16,19) 121.6837 -DE/DX = 0.0 ! ! A61 A(18,16,19) 131.3097 -DE/DX = 0.0 ! ! A62 A(2,17,15) 112.7186 -DE/DX = 0.0 ! ! A63 A(2,17,21) 103.9157 -DE/DX = 0.0 ! ! A64 A(3,17,6) 42.1843 -DE/DX = 0.0 ! ! A65 A(3,17,15) 88.5336 -DE/DX = 0.0 ! ! A66 A(3,17,21) 108.4781 -DE/DX = 0.0 ! ! A67 A(6,17,15) 130.7179 -DE/DX = 0.0 ! ! A68 A(6,17,21) 83.4987 -DE/DX = 0.0 ! ! A69 A(15,17,20) 107.0009 -DE/DX = 0.0 ! ! A70 A(15,17,21) 121.6836 -DE/DX = 0.0 ! ! A71 A(20,17,21) 131.3098 -DE/DX = 0.0 ! ! A72 A(1,18,10) 49.0605 -DE/DX = 0.0 ! ! A73 A(1,18,20) 107.1438 -DE/DX = 0.0 ! ! A74 A(4,18,5) 45.8977 -DE/DX = 0.0 ! ! A75 A(4,18,9) 52.8898 -DE/DX = 0.0 ! ! A76 A(4,18,10) 74.1452 -DE/DX = 0.0 ! ! A77 A(4,18,20) 90.0137 -DE/DX = 0.0 ! ! A78 A(4,18,22) 118.6024 -DE/DX = 0.0 ! ! A79 A(5,18,9) 47.9138 -DE/DX = 0.0 ! ! A80 A(5,18,10) 54.7992 -DE/DX = 0.0 ! ! A81 A(5,18,20) 131.0484 -DE/DX = 0.0 ! ! A82 A(5,18,22) 75.9569 -DE/DX = 0.0 ! ! A83 A(9,18,16) 130.025 -DE/DX = 0.0 ! ! A84 A(9,18,20) 91.6226 -DE/DX = 0.0 ! ! A85 A(10,18,16) 142.2916 -DE/DX = 0.0 ! ! A86 A(10,18,20) 99.7201 -DE/DX = 0.0 ! ! A87 A(10,18,22) 54.1471 -DE/DX = 0.0 ! ! A88 A(16,18,20) 108.3022 -DE/DX = 0.0 ! ! A89 A(16,18,22) 120.0317 -DE/DX = 0.0 ! ! A90 A(20,18,22) 126.0265 -DE/DX = 0.0 ! ! A91 A(2,20,14) 49.0604 -DE/DX = 0.0 ! ! A92 A(2,20,18) 107.1418 -DE/DX = 0.0 ! ! A93 A(3,20,6) 45.8972 -DE/DX = 0.0 ! ! A94 A(3,20,12) 52.8895 -DE/DX = 0.0 ! ! A95 A(3,20,14) 74.1449 -DE/DX = 0.0 ! ! A96 A(3,20,18) 90.0136 -DE/DX = 0.0 ! ! A97 A(3,20,23) 118.6009 -DE/DX = 0.0 ! ! A98 A(6,20,12) 47.9131 -DE/DX = 0.0 ! ! A99 A(6,20,14) 54.7991 -DE/DX = 0.0 ! ! A100 A(6,20,18) 131.046 -DE/DX = 0.0 ! ! A101 A(6,20,23) 75.9546 -DE/DX = 0.0 ! ! A102 A(12,20,17) 130.0265 -DE/DX = 0.0 ! ! A103 A(12,20,18) 91.6191 -DE/DX = 0.0 ! ! A104 A(14,20,17) 142.2951 -DE/DX = 0.0 ! ! A105 A(14,20,18) 99.7153 -DE/DX = 0.0 ! ! A106 A(14,20,23) 54.1487 -DE/DX = 0.0 ! ! A107 A(17,20,18) 108.3025 -DE/DX = 0.0 ! ! A108 A(17,20,23) 120.0317 -DE/DX = 0.0 ! ! A109 A(18,20,23) 126.0269 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.6278 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -3.4845 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 35.3097 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -158.547 -DE/DX = 0.0 ! ! D5 D(22,1,4,3) -67.1733 -DE/DX = 0.0 ! ! D6 D(22,1,4,8) 98.9699 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -158.3707 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 86.7647 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -33.42 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 45.9737 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -68.8909 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 170.9244 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -57.8863 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) -172.7508 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 67.0645 -DE/DX = 0.0 ! ! D16 D(9,1,16,15) -89.8058 -DE/DX = 0.0 ! ! D17 D(9,1,16,19) 136.5362 -DE/DX = 0.0 ! ! D18 D(22,1,16,15) -124.0821 -DE/DX = 0.0 ! ! D19 D(22,1,16,19) 102.2599 -DE/DX = 0.0 ! ! D20 D(6,2,3,4) 169.6275 -DE/DX = 0.0 ! ! D21 D(6,2,3,7) 3.4839 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -35.3082 -DE/DX = 0.0 ! ! D23 D(12,2,3,7) 158.5483 -DE/DX = 0.0 ! ! D24 D(23,2,3,4) 67.1754 -DE/DX = 0.0 ! ! D25 D(23,2,3,7) -98.9681 -DE/DX = 0.0 ! ! D26 D(3,2,12,9) 33.416 -DE/DX = 0.0 ! ! D27 D(3,2,12,13) -86.7689 -DE/DX = 0.0 ! ! D28 D(3,2,12,14) 158.3664 -DE/DX = 0.0 ! ! D29 D(6,2,12,9) -170.9265 -DE/DX = 0.0 ! ! D30 D(6,2,12,13) 68.8886 -DE/DX = 0.0 ! ! D31 D(6,2,12,14) -45.9762 -DE/DX = 0.0 ! ! D32 D(17,2,12,9) -67.0641 -DE/DX = 0.0 ! ! D33 D(17,2,12,13) 172.751 -DE/DX = 0.0 ! ! D34 D(17,2,12,14) 57.8862 -DE/DX = 0.0 ! ! D35 D(12,2,17,15) 89.8007 -DE/DX = 0.0 ! ! D36 D(12,2,17,21) -136.5406 -DE/DX = 0.0 ! ! D37 D(23,2,17,15) 124.0818 -DE/DX = 0.0 ! ! D38 D(23,2,17,21) -102.2596 -DE/DX = 0.0 ! ! D39 D(2,3,4,1) -0.0002 -DE/DX = 0.0 ! ! D40 D(2,3,4,8) -166.1853 -DE/DX = 0.0 ! ! D41 D(2,3,4,16) -73.5954 -DE/DX = 0.0 ! ! D42 D(2,3,4,18) -45.6578 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 166.1851 -DE/DX = 0.0 ! ! D44 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D45 D(7,3,4,16) 92.5899 -DE/DX = 0.0 ! ! D46 D(7,3,4,18) 120.5275 -DE/DX = 0.0 ! ! D47 D(17,3,4,1) 73.5968 -DE/DX = 0.0 ! ! D48 D(17,3,4,8) -92.5883 -DE/DX = 0.0 ! ! D49 D(17,3,4,16) 0.0015 -DE/DX = 0.0 ! ! D50 D(17,3,4,18) 27.9392 -DE/DX = 0.0 ! ! D51 D(20,3,4,1) 45.6588 -DE/DX = 0.0 ! ! D52 D(20,3,4,8) -120.5263 -DE/DX = 0.0 ! ! D53 D(20,3,4,16) -27.9364 -DE/DX = 0.0 ! ! D54 D(20,3,4,18) 0.0012 -DE/DX = 0.0 ! ! D55 D(4,3,17,6) -145.0293 -DE/DX = 0.0 ! ! D56 D(4,3,17,15) 35.0469 -DE/DX = 0.0 ! ! D57 D(4,3,17,21) 158.0992 -DE/DX = 0.0 ! ! D58 D(7,3,17,6) 95.0892 -DE/DX = 0.0 ! ! D59 D(7,3,17,15) -84.8346 -DE/DX = 0.0 ! ! D60 D(7,3,17,21) 38.2177 -DE/DX = 0.0 ! ! D61 D(4,3,20,6) -156.0985 -DE/DX = 0.0 ! ! D62 D(4,3,20,12) -92.0225 -DE/DX = 0.0 ! ! D63 D(4,3,20,14) -100.102 -DE/DX = 0.0 ! ! D64 D(4,3,20,18) -0.0024 -DE/DX = 0.0 ! ! D65 D(4,3,20,23) -132.0726 -DE/DX = 0.0 ! ! D66 D(7,3,20,6) 80.2318 -DE/DX = 0.0 ! ! D67 D(7,3,20,12) 144.3078 -DE/DX = 0.0 ! ! D68 D(7,3,20,14) 136.2284 -DE/DX = 0.0 ! ! D69 D(7,3,20,18) -123.672 -DE/DX = 0.0 ! ! D70 D(7,3,20,23) 104.2578 -DE/DX = 0.0 ! ! D71 D(3,4,16,5) 145.0288 -DE/DX = 0.0 ! ! D72 D(3,4,16,15) -35.0512 -DE/DX = 0.0 ! ! D73 D(3,4,16,19) -158.1032 -DE/DX = 0.0 ! ! D74 D(8,4,16,5) -95.0897 -DE/DX = 0.0 ! ! D75 D(8,4,16,15) 84.8304 -DE/DX = 0.0 ! ! D76 D(8,4,16,19) -38.2217 -DE/DX = 0.0 ! ! D77 D(3,4,18,5) 156.0989 -DE/DX = 0.0 ! ! D78 D(3,4,18,9) 92.0221 -DE/DX = 0.0 ! ! D79 D(3,4,18,10) 100.1022 -DE/DX = 0.0 ! ! D80 D(3,4,18,20) -0.0024 -DE/DX = 0.0 ! ! D81 D(3,4,18,22) 132.0681 -DE/DX = 0.0 ! ! D82 D(8,4,18,5) -80.231 -DE/DX = 0.0 ! ! D83 D(8,4,18,9) -144.3077 -DE/DX = 0.0 ! ! D84 D(8,4,18,10) -136.2277 -DE/DX = 0.0 ! ! D85 D(8,4,18,20) 123.6678 -DE/DX = 0.0 ! ! D86 D(8,4,18,22) -104.2618 -DE/DX = 0.0 ! ! D87 D(1,5,16,18) 52.9805 -DE/DX = 0.0 ! ! D88 D(2,6,17,20) -52.983 -DE/DX = 0.0 ! ! D89 D(1,9,12,2) 0.0024 -DE/DX = 0.0 ! ! D90 D(1,9,12,13) 119.034 -DE/DX = 0.0 ! ! D91 D(1,9,12,14) -124.6357 -DE/DX = 0.0 ! ! D92 D(1,9,12,20) -48.4513 -DE/DX = 0.0 ! ! D93 D(1,9,12,23) -66.4564 -DE/DX = 0.0 ! ! D94 D(10,9,12,2) 124.6405 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) -116.3279 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) 0.0024 -DE/DX = 0.0 ! ! D97 D(10,9,12,20) 76.1868 -DE/DX = 0.0 ! ! D98 D(10,9,12,23) 58.1817 -DE/DX = 0.0 ! ! D99 D(11,9,12,2) -119.029 -DE/DX = 0.0 ! ! D100 D(11,9,12,13) 0.0025 -DE/DX = 0.0 ! ! D101 D(11,9,12,14) 116.3329 -DE/DX = 0.0 ! ! D102 D(11,9,12,20) -167.4827 -DE/DX = 0.0 ! ! D103 D(11,9,12,23) 174.5122 -DE/DX = 0.0 ! ! D104 D(18,9,12,2) 48.4546 -DE/DX = 0.0 ! ! D105 D(18,9,12,13) 167.4862 -DE/DX = 0.0 ! ! D106 D(18,9,12,14) -76.1835 -DE/DX = 0.0 ! ! D107 D(18,9,12,20) 0.0009 -DE/DX = 0.0 ! ! D108 D(18,9,12,23) -18.0042 -DE/DX = 0.0 ! ! D109 D(22,9,12,2) 66.461 -DE/DX = 0.0 ! ! D110 D(22,9,12,13) -174.5074 -DE/DX = 0.0 ! ! D111 D(22,9,12,14) -58.1771 -DE/DX = 0.0 ! ! D112 D(22,9,12,20) 18.0073 -DE/DX = 0.0 ! ! D113 D(22,9,12,23) 0.0022 -DE/DX = 0.0 ! ! D114 D(11,9,18,4) 57.1084 -DE/DX = 0.0 ! ! D115 D(11,9,18,5) -3.379 -DE/DX = 0.0 ! ! D116 D(11,9,18,16) 30.1732 -DE/DX = 0.0 ! ! D117 D(11,9,18,20) 145.8975 -DE/DX = 0.0 ! ! D118 D(12,9,18,4) -88.791 -DE/DX = 0.0 ! ! D119 D(12,9,18,5) -149.2783 -DE/DX = 0.0 ! ! D120 D(12,9,18,16) -115.7261 -DE/DX = 0.0 ! ! D121 D(12,9,18,20) -0.0018 -DE/DX = 0.0 ! ! D122 D(18,9,22,1) -55.1357 -DE/DX = 0.0 ! ! D123 D(9,12,20,3) 88.7899 -DE/DX = 0.0 ! ! D124 D(9,12,20,6) 149.277 -DE/DX = 0.0 ! ! D125 D(9,12,20,17) 115.7202 -DE/DX = 0.0 ! ! D126 D(9,12,20,18) -0.0018 -DE/DX = 0.0 ! ! D127 D(13,12,20,3) -57.1143 -DE/DX = 0.0 ! ! D128 D(13,12,20,6) 3.3728 -DE/DX = 0.0 ! ! D129 D(13,12,20,17) -30.184 -DE/DX = 0.0 ! ! D130 D(13,12,20,18) -145.906 -DE/DX = 0.0 ! ! D131 D(20,12,23,2) 55.1394 -DE/DX = 0.0 ! ! D132 D(17,15,16,1) 63.2035 -DE/DX = 0.0 ! ! D133 D(17,15,16,4) 76.6889 -DE/DX = 0.0 ! ! D134 D(17,15,16,5) 76.7598 -DE/DX = 0.0 ! ! D135 D(17,15,16,18) 8.3687 -DE/DX = 0.0 ! ! D136 D(17,15,16,19) -172.4087 -DE/DX = 0.0 ! ! D137 D(16,15,17,2) -63.202 -DE/DX = 0.0 ! ! D138 D(16,15,17,3) -76.6888 -DE/DX = 0.0 ! ! D139 D(16,15,17,6) -76.7563 -DE/DX = 0.0 ! ! D140 D(16,15,17,20) -8.3681 -DE/DX = 0.0 ! ! D141 D(16,15,17,21) 172.409 -DE/DX = 0.0 ! ! D142 D(15,16,18,9) 103.3375 -DE/DX = 0.0 ! ! D143 D(15,16,18,10) 130.8084 -DE/DX = 0.0 ! ! D144 D(15,16,18,20) -5.1282 -DE/DX = 0.0 ! ! D145 D(15,16,18,22) -160.191 -DE/DX = 0.0 ! ! D146 D(19,16,18,9) -75.7818 -DE/DX = 0.0 ! ! D147 D(19,16,18,10) -48.3109 -DE/DX = 0.0 ! ! D148 D(19,16,18,20) 175.7526 -DE/DX = 0.0 ! ! D149 D(19,16,18,22) 20.6897 -DE/DX = 0.0 ! ! D150 D(15,17,20,12) -103.3352 -DE/DX = 0.0 ! ! D151 D(15,17,20,14) -130.8052 -DE/DX = 0.0 ! ! D152 D(15,17,20,18) 5.1265 -DE/DX = 0.0 ! ! D153 D(15,17,20,23) 160.1911 -DE/DX = 0.0 ! ! D154 D(21,17,20,12) 75.7844 -DE/DX = 0.0 ! ! D155 D(21,17,20,14) 48.3144 -DE/DX = 0.0 ! ! D156 D(21,17,20,18) -175.7539 -DE/DX = 0.0 ! ! D157 D(21,17,20,23) -20.6893 -DE/DX = 0.0 ! ! D158 D(1,18,20,2) 0.0025 -DE/DX = 0.0 ! ! D159 D(1,18,20,3) -23.916 -DE/DX = 0.0 ! ! D160 D(1,18,20,6) -1.2218 -DE/DX = 0.0 ! ! D161 D(1,18,20,12) 28.9567 -DE/DX = 0.0 ! ! D162 D(1,18,20,14) 49.9945 -DE/DX = 0.0 ! ! D163 D(1,18,20,17) -104.4388 -DE/DX = 0.0 ! ! D164 D(1,18,20,23) 102.3893 -DE/DX = 0.0 ! ! D165 D(4,18,20,2) 23.9197 -DE/DX = 0.0 ! ! D166 D(4,18,20,3) 0.0012 -DE/DX = 0.0 ! ! D167 D(4,18,20,6) 22.6953 -DE/DX = 0.0 ! ! D168 D(4,18,20,12) 52.8739 -DE/DX = 0.0 ! ! D169 D(4,18,20,14) 73.9116 -DE/DX = 0.0 ! ! D170 D(4,18,20,17) -80.5216 -DE/DX = 0.0 ! ! D171 D(4,18,20,23) 126.3065 -DE/DX = 0.0 ! ! D172 D(5,18,20,2) 1.2292 -DE/DX = 0.0 ! ! D173 D(5,18,20,3) -22.6893 -DE/DX = 0.0 ! ! D174 D(5,18,20,6) 0.0049 -DE/DX = 0.0 ! ! D175 D(5,18,20,12) 30.1834 -DE/DX = 0.0 ! ! D176 D(5,18,20,14) 51.2212 -DE/DX = 0.0 ! ! D177 D(5,18,20,17) -103.2121 -DE/DX = 0.0 ! ! D178 D(5,18,20,23) 103.616 -DE/DX = 0.0 ! ! D179 D(9,18,20,2) -28.9532 -DE/DX = 0.0 ! ! D180 D(9,18,20,3) -52.8717 -DE/DX = 0.0 ! ! D181 D(9,18,20,6) -30.1775 -DE/DX = 0.0 ! ! D182 D(9,18,20,12) 0.001 -DE/DX = 0.0 ! ! D183 D(9,18,20,14) 21.0388 -DE/DX = 0.0 ! ! D184 D(9,18,20,17) -133.3945 -DE/DX = 0.0 ! ! D185 D(9,18,20,23) 73.4336 -DE/DX = 0.0 ! ! D186 D(10,18,20,2) -49.9908 -DE/DX = 0.0 ! ! D187 D(10,18,20,3) -73.9093 -DE/DX = 0.0 ! ! D188 D(10,18,20,6) -51.2151 -DE/DX = 0.0 ! ! D189 D(10,18,20,12) -21.0366 -DE/DX = 0.0 ! ! D190 D(10,18,20,14) 0.0012 -DE/DX = 0.0 ! ! D191 D(10,18,20,17) -154.4321 -DE/DX = 0.0 ! ! D192 D(10,18,20,23) 52.396 -DE/DX = 0.0 ! ! D193 D(16,18,20,2) 104.4423 -DE/DX = 0.0 ! ! D194 D(16,18,20,3) 80.5238 -DE/DX = 0.0 ! ! D195 D(16,18,20,6) 103.2179 -DE/DX = 0.0 ! ! D196 D(16,18,20,12) 133.3965 -DE/DX = 0.0 ! ! D197 D(16,18,20,14) 154.4342 -DE/DX = 0.0 ! ! D198 D(16,18,20,17) 0.001 -DE/DX = 0.0 ! ! D199 D(16,18,20,23) -153.171 -DE/DX = 0.0 ! ! D200 D(22,18,20,2) -102.3875 -DE/DX = 0.0 ! ! D201 D(22,18,20,3) -126.306 -DE/DX = 0.0 ! ! D202 D(22,18,20,6) -103.6118 -DE/DX = 0.0 ! ! D203 D(22,18,20,12) -73.4333 -DE/DX = 0.0 ! ! D204 D(22,18,20,14) -52.3955 -DE/DX = 0.0 ! ! D205 D(22,18,20,17) 153.1712 -DE/DX = 0.0 ! ! D206 D(22,18,20,23) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280045 1.369571 0.326582 2 6 0 -1.280125 -1.369742 0.326164 3 6 0 -0.861853 -0.702478 1.480720 4 6 0 -0.861813 0.701931 1.480936 5 1 0 -1.125371 2.442850 0.251534 6 1 0 -1.125506 -2.443003 0.250782 7 1 0 -0.339215 -1.242836 2.263434 8 1 0 -0.339144 1.242015 2.263818 9 6 0 -2.398050 0.781531 -0.518059 10 1 0 -2.354717 1.175255 -1.539146 11 1 0 -3.346891 1.142482 -0.097509 12 6 0 -2.398075 -0.781377 -0.518324 13 1 0 -3.346945 -1.142442 -0.097939 14 1 0 -2.354711 -1.174746 -1.539545 15 8 0 2.121170 -0.000069 0.309920 16 6 0 1.516172 1.165225 -0.267056 17 6 0 1.516184 -1.165218 -0.267373 18 6 0 0.370911 0.701634 -1.075616 19 8 0 1.946314 2.287896 -0.046468 20 6 0 0.370928 -0.701421 -1.075817 21 8 0 1.946337 -2.287944 -0.047084 22 1 0 -0.038457 1.336905 -1.847032 23 1 0 -0.038429 -1.336487 -1.847404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739313 0.000000 3 C 2.408383 1.397567 0.000000 4 C 1.397568 2.408384 1.404409 0.000000 5 H 1.086960 3.816460 3.387245 2.147485 0.000000 6 H 3.816458 1.086959 2.147484 3.387244 4.885853 7 H 3.385443 2.157413 1.085255 2.160446 4.272009 8 H 2.157417 3.385443 2.160445 1.085255 2.471728 9 C 1.519587 2.567185 2.925286 2.522368 2.229791 10 H 2.161856 3.333337 3.856698 3.402014 2.514880 11 H 2.122092 3.280592 3.474204 2.976774 2.597680 12 C 2.567184 1.519587 2.522376 2.925294 3.550788 13 H 3.280626 2.122091 2.976813 3.474254 4.232238 14 H 3.333300 2.161857 3.402009 3.856678 4.219744 15 O 3.666669 3.666753 3.280637 3.280591 4.063408 16 C 2.865833 3.820634 3.492568 2.987462 2.979767 17 C 3.820581 2.865913 2.987476 3.492520 4.501691 18 C 2.266706 2.996916 3.166400 2.838234 2.651795 19 O 3.375187 4.891532 4.377265 3.568449 3.089994 20 C 2.996906 2.266756 2.838244 3.166392 3.726554 21 O 4.891481 3.375273 3.568447 4.377202 5.648448 22 H 2.503439 3.686524 3.988859 3.486614 2.609305 23 H 3.686540 2.503460 3.486603 3.988854 4.457619 6 7 8 9 10 6 H 0.000000 7 H 2.471724 0.000000 8 H 4.272006 2.484851 0.000000 9 C 3.550789 4.009185 3.491415 0.000000 10 H 4.219787 4.936500 4.304594 1.095225 0.000000 11 H 4.232205 4.506651 3.825220 1.098839 1.750372 12 C 2.229789 3.491422 4.009192 1.562907 2.207344 13 H 2.597664 3.825258 4.506706 2.185995 2.904018 14 H 2.514894 4.304591 4.936478 2.207336 2.350002 15 O 4.063537 3.378488 3.378408 4.660451 4.983372 16 C 4.501770 3.955325 3.139015 3.940985 4.074567 17 C 2.979890 3.139031 3.955242 4.378801 4.698840 18 C 3.726572 3.928676 3.456589 2.825668 2.805035 19 O 5.648527 4.798475 3.413885 4.622233 4.686676 20 C 2.651847 3.456593 3.928652 3.190216 3.341516 21 O 3.090144 3.413867 4.798364 5.340149 5.720058 22 H 4.457601 4.862247 4.122924 2.764469 2.342218 23 H 2.609310 4.122891 4.862227 3.438164 3.430607 11 12 13 14 15 11 H 0.000000 12 C 2.185994 0.000000 13 H 2.284924 1.098839 0.000000 14 H 2.904038 1.095222 1.750372 0.000000 15 O 5.600992 4.660473 5.601040 4.983363 0.000000 16 C 4.866071 4.378781 5.385521 4.698769 1.434166 17 C 5.385520 3.941032 4.866133 4.074597 1.434172 18 C 3.869508 3.190169 4.263675 3.341414 2.339980 19 O 5.415958 5.340113 6.307810 5.719964 2.322148 20 C 4.263713 2.825698 3.869539 2.805030 2.339981 21 O 6.307822 4.622307 5.416050 4.686754 2.322152 22 H 3.747582 3.438078 4.489163 3.430448 3.332256 23 H 4.489247 2.764512 3.747607 2.342242 3.332256 16 17 18 19 20 16 C 0.000000 17 C 2.330443 0.000000 18 C 1.476588 2.334533 0.000000 19 O 1.222323 3.486805 2.461152 0.000000 20 C 2.334533 1.476584 1.403055 3.532339 0.000000 21 O 3.486804 1.222322 3.532339 4.575840 2.461150 22 H 2.223212 3.342581 1.079923 2.843542 2.217463 23 H 3.342582 2.223208 2.217466 4.507631 1.079921 21 22 23 21 O 0.000000 22 H 4.507632 0.000000 23 H 2.843540 2.673393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308693 1.369646 0.299390 2 6 0 -1.308766 -1.369668 0.299335 3 6 0 -0.922608 -0.702249 1.464936 4 6 0 -0.922572 0.702160 1.464967 5 1 0 -1.151998 2.442914 0.228508 6 1 0 -1.152122 -2.442939 0.228405 7 1 0 -0.421835 -1.242501 2.261888 8 1 0 -0.421770 1.242350 2.261942 9 6 0 -2.402893 0.781490 -0.575792 10 1 0 -2.331315 1.175079 -1.595342 11 1 0 -3.363010 1.142495 -0.181713 12 6 0 -2.402913 -0.781417 -0.575850 13 1 0 -3.363056 -1.142429 -0.181839 14 1 0 -2.331302 -1.174923 -1.595427 15 8 0 2.091679 0.000010 0.377053 16 6 0 1.502883 1.165225 -0.216601 17 6 0 1.502899 -1.165218 -0.216607 18 6 0 0.380438 0.701524 -1.056488 19 8 0 1.926757 2.287927 0.015657 20 6 0 0.380459 -0.701530 -1.056501 21 8 0 1.926789 -2.287913 0.015653 22 1 0 -0.007420 1.336692 -1.839023 23 1 0 -0.007387 -1.336701 -1.839038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986515 0.8474300 0.6398963 ********************************************************************** 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 -- -19.20255 -19.15707 -19.15704 -10.33596 -10.33589 Alpha occ. eigenvalues -- -10.23600 -10.23592 -10.23300 -10.23257 -10.21759 Alpha occ. eigenvalues -- -10.21751 -10.21239 -10.21196 -1.12604 -1.07570 Alpha occ. eigenvalues -- -1.03405 -0.88147 -0.82709 -0.77970 -0.77874 Alpha occ. eigenvalues -- -0.69798 -0.64920 -0.63092 -0.61670 -0.58106 Alpha occ. eigenvalues -- -0.54246 -0.51019 -0.49922 -0.49708 -0.47285 Alpha occ. eigenvalues -- -0.46561 -0.45307 -0.44237 -0.44160 -0.43090 Alpha occ. eigenvalues -- -0.42709 -0.40712 -0.38719 -0.38595 -0.36990 Alpha occ. eigenvalues -- -0.36402 -0.34927 -0.31570 -0.30135 -0.27711 Alpha occ. eigenvalues -- -0.27233 -0.24811 Alpha virt. eigenvalues -- -0.08084 -0.05833 0.00944 0.03499 0.05275 Alpha virt. eigenvalues -- 0.09367 0.09907 0.09970 0.11177 0.13188 Alpha virt. eigenvalues -- 0.13290 0.13979 0.14968 0.16797 0.17080 Alpha virt. eigenvalues -- 0.18541 0.20288 0.21353 0.21622 0.24225 Alpha virt. eigenvalues -- 0.26940 0.27281 0.29068 0.31792 0.38519 Alpha virt. eigenvalues -- 0.38868 0.40380 0.43703 0.47693 0.48316 Alpha virt. eigenvalues -- 0.49728 0.52567 0.53951 0.55124 0.56466 Alpha virt. eigenvalues -- 0.56580 0.58376 0.59491 0.60321 0.63095 Alpha virt. eigenvalues -- 0.63857 0.65242 0.66105 0.66482 0.69695 Alpha virt. eigenvalues -- 0.70663 0.72219 0.73830 0.76807 0.79041 Alpha virt. eigenvalues -- 0.81623 0.82032 0.82309 0.83907 0.84688 Alpha virt. eigenvalues -- 0.85683 0.87926 0.87956 0.88211 0.88652 Alpha virt. eigenvalues -- 0.91648 0.92149 0.93701 0.94148 0.96571 Alpha virt. eigenvalues -- 0.97476 0.98303 1.00930 1.05263 1.05328 Alpha virt. eigenvalues -- 1.09372 1.09946 1.10720 1.11713 1.18901 Alpha virt. eigenvalues -- 1.22826 1.24475 1.25928 1.26927 1.33580 Alpha virt. eigenvalues -- 1.37980 1.45424 1.47330 1.53370 1.61725 Alpha virt. eigenvalues -- 1.81211 1.84953 2.02201 2.09028 2.27170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048108 -0.015104 -0.060896 0.516713 0.364320 0.000181 2 C -0.015104 5.048088 0.516719 -0.060895 0.000181 0.364320 3 C -0.060896 0.516719 4.968108 0.488679 0.006898 -0.036367 4 C 0.516713 -0.060895 0.488679 4.968119 -0.036367 0.006898 5 H 0.364320 0.000181 0.006898 -0.036367 0.562629 -0.000008 6 H 0.000181 0.364320 -0.036367 0.006898 -0.000008 0.562631 7 H 0.004704 -0.040602 0.370772 -0.037309 -0.000119 -0.005562 8 H -0.040602 0.004704 -0.037308 0.370772 -0.005562 -0.000119 9 C 0.341323 -0.040479 -0.025086 -0.045206 -0.043924 0.004914 10 H -0.035779 0.001989 0.000450 0.004478 -0.001460 -0.000135 11 H -0.042409 0.002383 0.001293 -0.005075 -0.001098 -0.000092 12 C -0.040478 0.341323 -0.045205 -0.025088 0.004914 -0.043925 13 H 0.002383 -0.042409 -0.005074 0.001293 -0.000092 -0.001098 14 H 0.001988 -0.035779 0.004478 0.000450 -0.000135 -0.001460 15 O -0.001793 -0.001792 0.003842 0.003844 0.000096 0.000096 16 C -0.007362 0.000144 -0.000118 -0.006559 0.001119 -0.000063 17 C 0.000144 -0.007361 -0.006558 -0.000118 -0.000063 0.001119 18 C 0.102543 -0.020089 -0.034646 -0.001803 -0.015720 0.001621 19 O -0.002757 0.000017 0.000184 -0.002121 0.002984 0.000000 20 C -0.020090 0.102540 -0.001799 -0.034647 0.001622 -0.015716 21 O 0.000017 -0.002757 -0.002121 0.000184 0.000000 0.002983 22 H -0.007505 0.000759 0.000495 0.000466 -0.000554 -0.000035 23 H 0.000759 -0.007504 0.000466 0.000495 -0.000035 -0.000554 7 8 9 10 11 12 1 C 0.004704 -0.040602 0.341323 -0.035779 -0.042409 -0.040478 2 C -0.040602 0.004704 -0.040479 0.001989 0.002383 0.341323 3 C 0.370772 -0.037308 -0.025086 0.000450 0.001293 -0.045205 4 C -0.037309 0.370772 -0.045206 0.004478 -0.005075 -0.025088 5 H -0.000119 -0.005562 -0.043924 -0.001460 -0.001098 0.004914 6 H -0.005562 -0.000119 0.004914 -0.000135 -0.000092 -0.043925 7 H 0.543384 -0.005024 0.000010 0.000009 -0.000005 0.004511 8 H -0.005024 0.543384 0.004511 -0.000133 -0.000073 0.000010 9 C 0.000010 0.004511 5.151696 0.364810 0.380559 0.284415 10 H 0.000009 -0.000133 0.364810 0.597102 -0.038084 -0.032277 11 H -0.000005 -0.000073 0.380559 -0.038084 0.578244 -0.035523 12 C 0.004511 0.000010 0.284415 -0.032277 -0.035523 5.151698 13 H -0.000073 -0.000005 -0.035523 0.004059 -0.011065 0.380559 14 H -0.000133 0.000009 -0.032278 -0.009281 0.004060 0.364809 15 O -0.000351 -0.000351 -0.000028 0.000000 0.000000 -0.000028 16 C -0.000040 0.001539 -0.000056 0.000281 -0.000047 0.000394 17 C 0.001539 -0.000040 0.000394 -0.000022 0.000004 -0.000056 18 C -0.000110 0.000774 -0.011061 -0.005182 0.002144 -0.011688 19 O 0.000002 0.000261 0.000049 0.000003 -0.000002 0.000001 20 C 0.000774 -0.000110 -0.011687 0.001233 0.000171 -0.011060 21 O 0.000261 0.000002 0.000001 0.000000 0.000000 0.000049 22 H 0.000005 -0.000061 -0.003484 0.004319 0.000104 -0.000466 23 H -0.000061 0.000005 -0.000466 -0.000207 0.000014 -0.003484 13 14 15 16 17 18 1 C 0.002383 0.001988 -0.001793 -0.007362 0.000144 0.102543 2 C -0.042409 -0.035779 -0.001792 0.000144 -0.007361 -0.020089 3 C -0.005074 0.004478 0.003842 -0.000118 -0.006558 -0.034646 4 C 0.001293 0.000450 0.003844 -0.006559 -0.000118 -0.001803 5 H -0.000092 -0.000135 0.000096 0.001119 -0.000063 -0.015720 6 H -0.001098 -0.001460 0.000096 -0.000063 0.001119 0.001621 7 H -0.000073 -0.000133 -0.000351 -0.000040 0.001539 -0.000110 8 H -0.000005 0.000009 -0.000351 0.001539 -0.000040 0.000774 9 C -0.035523 -0.032278 -0.000028 -0.000056 0.000394 -0.011061 10 H 0.004059 -0.009281 0.000000 0.000281 -0.000022 -0.005182 11 H -0.011065 0.004060 0.000000 -0.000047 0.000004 0.002144 12 C 0.380559 0.364809 -0.000028 0.000394 -0.000056 -0.011688 13 H 0.578242 -0.038083 0.000000 0.000004 -0.000047 0.000171 14 H -0.038083 0.597102 0.000000 -0.000022 0.000281 0.001234 15 O 0.000000 0.000000 8.676865 0.104844 0.104846 -0.129953 16 C 0.000004 -0.000022 0.104844 4.732926 -0.020779 0.159481 17 C -0.000047 0.000281 0.104846 -0.020779 4.732921 0.000961 18 C 0.000171 0.001234 -0.129953 0.159481 0.000961 5.662129 19 O 0.000000 0.000000 -0.074691 0.551036 0.000887 -0.086573 20 C 0.002143 -0.005182 -0.129954 0.000961 0.159487 0.227141 21 O -0.000002 0.000003 -0.074690 0.000887 0.551038 0.003603 22 H 0.000014 -0.000207 0.002928 -0.024838 0.003330 0.355833 23 H 0.000103 0.004318 0.002928 0.003330 -0.024837 -0.026156 19 20 21 22 23 1 C -0.002757 -0.020090 0.000017 -0.007505 0.000759 2 C 0.000017 0.102540 -0.002757 0.000759 -0.007504 3 C 0.000184 -0.001799 -0.002121 0.000495 0.000466 4 C -0.002121 -0.034647 0.000184 0.000466 0.000495 5 H 0.002984 0.001622 0.000000 -0.000554 -0.000035 6 H 0.000000 -0.015716 0.002983 -0.000035 -0.000554 7 H 0.000002 0.000774 0.000261 0.000005 -0.000061 8 H 0.000261 -0.000110 0.000002 -0.000061 0.000005 9 C 0.000049 -0.011687 0.000001 -0.003484 -0.000466 10 H 0.000003 0.001233 0.000000 0.004319 -0.000207 11 H -0.000002 0.000171 0.000000 0.000104 0.000014 12 C 0.000001 -0.011060 0.000049 -0.000466 -0.003484 13 H 0.000000 0.002143 -0.000002 0.000014 0.000103 14 H 0.000000 -0.005182 0.000003 -0.000207 0.004318 15 O -0.074691 -0.129954 -0.074690 0.002928 0.002928 16 C 0.551036 0.000961 0.000887 -0.024838 0.003330 17 C 0.000887 0.159487 0.551038 0.003330 -0.024837 18 C -0.086573 0.227141 0.003603 0.355833 -0.026156 19 O 8.000201 0.003603 -0.000014 0.000423 -0.000028 20 C 0.003603 5.662113 -0.086572 -0.026156 0.355833 21 O -0.000014 -0.086572 8.000197 -0.000028 0.000423 22 H 0.000423 -0.026156 -0.000028 0.520772 -0.001519 23 H -0.000028 0.355833 0.000423 -0.001519 0.520770 Mulliken atomic charges: 1 1 C -0.108405 2 C -0.108396 3 C -0.107206 4 C -0.107203 5 H 0.160375 6 H 0.160372 7 H 0.163416 8 H 0.163416 9 C -0.283403 10 H 0.143826 11 H 0.164497 12 C -0.283405 13 H 0.164498 14 H 0.143827 15 O -0.486660 16 C 0.502935 17 C 0.502931 18 C -0.174654 19 O -0.393467 20 C -0.174648 21 O -0.393464 22 H 0.175408 23 H 0.175408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051970 2 C 0.051976 3 C 0.056210 4 C 0.056213 9 C 0.024921 12 C 0.024920 15 O -0.486660 16 C 0.502935 17 C 0.502931 18 C 0.000754 19 O -0.393467 20 C 0.000760 21 O -0.393464 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1939.2943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7472 Y= -0.0001 Z= -1.8971 Tot= 7.0089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5201 YY= -84.1038 ZZ= -69.7571 XY= 0.0001 XZ= -1.3264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3931 YY= -4.9768 ZZ= 9.3699 XY= 0.0001 XZ= -1.3264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.4983 YYY= -0.0008 ZZZ= 1.4878 XYY= -33.0449 XXY= 0.0001 XXZ= -12.0008 XZZ= 6.6387 YZZ= -0.0002 YYZ= -1.5633 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.7257 YYYY= -891.3408 ZZZZ= -372.4631 XXXY= 0.0012 XXXZ= -6.1044 YYYX= 0.0006 YYYZ= -0.0002 ZZZX= 15.0733 ZZZY= -0.0002 XXYY= -407.9692 XXZZ= -286.4609 YYZZ= -186.6552 XXYZ= 0.0004 YYXZ= 0.2124 ZZXY= -0.0001 N-N= 8.088011013289D+02 E-N=-3.045910708695D+03 KE= 6.090163074253D+02 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G\C10H10O3\SCAN-USER-1\23-Mar-2011 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity\\Tit le Card Required\\0,1\C,-1.2800454519,1.3695713382,0.3265822237\C,-1.2 801253343,-1.3697416703,0.3261635152\C,-0.8618526973,-0.7024781987,1.4 807195503\C,-0.8618132453,0.7019307919,1.4809361987\H,-1.1253706913,2. 4428495447,0.2515340175\H,-1.1255064002,-2.4430032636,0.2507823248\H,- 0.3392153481,-1.2428357262,2.2634337749\H,-0.3391444097,1.2420154364,2 .2638177164\C,-2.398050153,0.7815307454,-0.5180587908\H,-2.3547169844, 1.1752554182,-1.5391464529\H,-3.3468910785,1.1424816197,-0.0975085166\ C,-2.3980749442,-0.7813765716,-0.5183242816\H,-3.3469452289,-1.1424423 027,-0.0979388687\H,-2.3547111604,-1.1747461083,-1.539545085\O,2.12117 03514,-0.0000688614,0.3099197796\C,1.5161722757,1.1652246186,-0.267055 6244\C,1.5161835165,-1.1652181285,-0.2673731539\C,0.3709105651,0.70163 40216,-1.0756164681\O,1.94631428,2.2878964451,-0.0464682092\C,0.370928 3141,-0.7014205676,-1.0758174618\O,1.9463367286,-2.2879437576,-0.04708 38176\H,-0.0384567231,1.3369054324,-1.8470316164\H,-0.038429491,-1.336 4874358,-1.8474040842\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.4954 777\RMSD=3.441e-09\RMSF=6.705e-06\Dipole=-2.6742037,0.0000716,-0.67263 12\Quadrupole=-3.3128788,-3.700157,7.0130358,0.0001756,-0.7015108,-0.0 014399\PG=C01 [X(C10H10O3)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 19 minutes 1.9 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 16:59:18 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.2800454519,1.3695713382,0.3265822237 C,0,-1.2801253343,-1.3697416703,0.3261635152 C,0,-0.8618526973,-0.7024781987,1.4807195503 C,0,-0.8618132453,0.7019307919,1.4809361987 H,0,-1.1253706913,2.4428495447,0.2515340175 H,0,-1.1255064002,-2.4430032636,0.2507823248 H,0,-0.3392153481,-1.2428357262,2.2634337749 H,0,-0.3391444097,1.2420154364,2.2638177164 C,0,-2.398050153,0.7815307454,-0.5180587908 H,0,-2.3547169844,1.1752554182,-1.5391464529 H,0,-3.3468910785,1.1424816197,-0.0975085166 C,0,-2.3980749442,-0.7813765716,-0.5183242816 H,0,-3.3469452289,-1.1424423027,-0.0979388687 H,0,-2.3547111604,-1.1747461083,-1.539545085 O,0,2.1211703514,-0.0000688614,0.3099197796 C,0,1.5161722757,1.1652246186,-0.2670556244 C,0,1.5161835165,-1.1652181285,-0.2673731539 C,0,0.3709105651,0.7016340216,-1.0756164681 O,0,1.94631428,2.2878964451,-0.0464682092 C,0,0.3709283141,-0.7014205676,-1.0758174618 O,0,1.9463367286,-2.2879437576,-0.0470838176 H,0,-0.0384567231,1.3369054324,-1.8470316164 H,0,-0.038429491,-1.3364874358,-1.8474040842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3976 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5196 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.8658 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.2667 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.5034 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.087 calculate D2E/DX2 analytically ! ! R9 R(2,12) 1.5196 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.8659 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.2668 calculate D2E/DX2 analytically ! ! R12 R(2,23) 2.5035 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.4044 calculate D2E/DX2 analytically ! ! R14 R(3,7) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(3,17) 2.9875 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.8382 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.9875 calculate D2E/DX2 analytically ! ! R19 R(4,18) 2.8382 calculate D2E/DX2 analytically ! ! R20 R(5,16) 2.9798 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.6518 calculate D2E/DX2 analytically ! ! R22 R(6,17) 2.9799 calculate D2E/DX2 analytically ! ! R23 R(6,20) 2.6518 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0952 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0988 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.5629 calculate D2E/DX2 analytically ! ! R27 R(9,18) 2.8257 calculate D2E/DX2 analytically ! ! R28 R(9,22) 2.7645 calculate D2E/DX2 analytically ! ! R29 R(10,18) 2.805 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0988 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R32 R(12,20) 2.8257 calculate D2E/DX2 analytically ! ! R33 R(12,23) 2.7645 calculate D2E/DX2 analytically ! ! R34 R(14,20) 2.805 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4342 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.4342 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.4766 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.2223 calculate D2E/DX2 analytically ! ! R39 R(17,20) 1.4766 calculate D2E/DX2 analytically ! ! R40 R(17,21) 1.2223 calculate D2E/DX2 analytically ! ! R41 R(18,20) 1.4031 calculate D2E/DX2 analytically ! ! R42 R(18,22) 1.0799 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.0877 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.6311 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 124.229 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.6424 calculate D2E/DX2 analytically ! ! A5 A(5,1,22) 83.2442 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 125.1085 calculate D2E/DX2 analytically ! ! A7 A(16,1,22) 48.3416 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 119.0878 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 119.6318 calculate D2E/DX2 analytically ! ! A10 A(3,2,23) 124.2269 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 116.6423 calculate D2E/DX2 analytically ! ! A12 A(6,2,23) 83.2435 calculate D2E/DX2 analytically ! ! A13 A(12,2,17) 125.1066 calculate D2E/DX2 analytically ! ! A14 A(17,2,23) 48.3403 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.5276 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 120.1473 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 119.8535 calculate D2E/DX2 analytically ! ! A18 A(4,3,17) 98.9145 calculate D2E/DX2 analytically ! ! A19 A(4,3,20) 89.9859 calculate D2E/DX2 analytically ! ! A20 A(7,3,17) 87.7968 calculate D2E/DX2 analytically ! ! A21 A(7,3,20) 116.1457 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.5275 calculate D2E/DX2 analytically ! ! A23 A(1,4,8) 120.1475 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 119.8534 calculate D2E/DX2 analytically ! ! A25 A(3,4,16) 98.9175 calculate D2E/DX2 analytically ! ! A26 A(3,4,18) 89.9867 calculate D2E/DX2 analytically ! ! A27 A(8,4,16) 87.7967 calculate D2E/DX2 analytically ! ! A28 A(8,4,18) 116.1462 calculate D2E/DX2 analytically ! ! A29 A(1,9,10) 110.4865 calculate D2E/DX2 analytically ! ! A30 A(1,9,11) 107.1847 calculate D2E/DX2 analytically ! ! A31 A(1,9,12) 112.7729 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 105.8365 calculate D2E/DX2 analytically ! ! A33 A(10,9,12) 111.0593 calculate D2E/DX2 analytically ! ! A34 A(10,9,22) 56.3455 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 109.1799 calculate D2E/DX2 analytically ! ! A36 A(11,9,18) 158.5867 calculate D2E/DX2 analytically ! ! A37 A(11,9,22) 148.7625 calculate D2E/DX2 analytically ! ! A38 A(12,9,18) 88.3787 calculate D2E/DX2 analytically ! ! A39 A(12,9,22) 101.5855 calculate D2E/DX2 analytically ! ! A40 A(2,12,9) 112.773 calculate D2E/DX2 analytically ! ! A41 A(2,12,13) 107.1846 calculate D2E/DX2 analytically ! ! A42 A(2,12,14) 110.4868 calculate D2E/DX2 analytically ! ! A43 A(9,12,13) 109.18 calculate D2E/DX2 analytically ! ! A44 A(9,12,14) 111.0588 calculate D2E/DX2 analytically ! ! A45 A(9,12,20) 88.3796 calculate D2E/DX2 analytically ! ! A46 A(9,12,23) 101.5877 calculate D2E/DX2 analytically ! ! A47 A(13,12,14) 105.8366 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 158.5868 calculate D2E/DX2 analytically ! ! A49 A(13,12,23) 148.7602 calculate D2E/DX2 analytically ! ! A50 A(14,12,23) 56.3446 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 108.6762 calculate D2E/DX2 analytically ! ! A52 A(1,16,15) 112.7183 calculate D2E/DX2 analytically ! ! A53 A(1,16,19) 103.9151 calculate D2E/DX2 analytically ! ! A54 A(4,16,5) 42.1854 calculate D2E/DX2 analytically ! ! A55 A(4,16,15) 88.5322 calculate D2E/DX2 analytically ! ! A56 A(4,16,19) 108.479 calculate D2E/DX2 analytically ! ! A57 A(5,16,15) 130.7176 calculate D2E/DX2 analytically ! ! A58 A(5,16,19) 83.4969 calculate D2E/DX2 analytically ! ! A59 A(15,16,18) 107.001 calculate D2E/DX2 analytically ! ! A60 A(15,16,19) 121.6837 calculate D2E/DX2 analytically ! ! A61 A(18,16,19) 131.3097 calculate D2E/DX2 analytically ! ! A62 A(2,17,15) 112.7186 calculate D2E/DX2 analytically ! ! A63 A(2,17,21) 103.9157 calculate D2E/DX2 analytically ! ! A64 A(3,17,6) 42.1843 calculate D2E/DX2 analytically ! ! A65 A(3,17,15) 88.5336 calculate D2E/DX2 analytically ! ! A66 A(3,17,21) 108.4781 calculate D2E/DX2 analytically ! ! A67 A(6,17,15) 130.7179 calculate D2E/DX2 analytically ! ! A68 A(6,17,21) 83.4987 calculate D2E/DX2 analytically ! ! A69 A(15,17,20) 107.0009 calculate D2E/DX2 analytically ! ! A70 A(15,17,21) 121.6836 calculate D2E/DX2 analytically ! ! A71 A(20,17,21) 131.3098 calculate D2E/DX2 analytically ! ! A72 A(1,18,10) 49.0605 calculate D2E/DX2 analytically ! ! A73 A(1,18,20) 107.1438 calculate D2E/DX2 analytically ! ! A74 A(4,18,5) 45.8977 calculate D2E/DX2 analytically ! ! A75 A(4,18,9) 52.8898 calculate D2E/DX2 analytically ! ! A76 A(4,18,10) 74.1452 calculate D2E/DX2 analytically ! ! A77 A(4,18,20) 90.0137 calculate D2E/DX2 analytically ! ! A78 A(4,18,22) 118.6024 calculate D2E/DX2 analytically ! ! A79 A(5,18,9) 47.9138 calculate D2E/DX2 analytically ! ! A80 A(5,18,10) 54.7992 calculate D2E/DX2 analytically ! ! A81 A(5,18,20) 131.0484 calculate D2E/DX2 analytically ! ! A82 A(5,18,22) 75.9569 calculate D2E/DX2 analytically ! ! A83 A(9,18,16) 130.025 calculate D2E/DX2 analytically ! ! A84 A(9,18,20) 91.6226 calculate D2E/DX2 analytically ! ! A85 A(10,18,16) 142.2916 calculate D2E/DX2 analytically ! ! A86 A(10,18,20) 99.7201 calculate D2E/DX2 analytically ! ! A87 A(10,18,22) 54.1471 calculate D2E/DX2 analytically ! ! A88 A(16,18,20) 108.3022 calculate D2E/DX2 analytically ! ! A89 A(16,18,22) 120.0317 calculate D2E/DX2 analytically ! ! A90 A(20,18,22) 126.0265 calculate D2E/DX2 analytically ! ! A91 A(2,20,14) 49.0604 calculate D2E/DX2 analytically ! ! A92 A(2,20,18) 107.1418 calculate D2E/DX2 analytically ! ! A93 A(3,20,6) 45.8972 calculate D2E/DX2 analytically ! ! A94 A(3,20,12) 52.8895 calculate D2E/DX2 analytically ! ! A95 A(3,20,14) 74.1449 calculate D2E/DX2 analytically ! ! A96 A(3,20,18) 90.0136 calculate D2E/DX2 analytically ! ! A97 A(3,20,23) 118.6009 calculate D2E/DX2 analytically ! ! A98 A(6,20,12) 47.9131 calculate D2E/DX2 analytically ! ! A99 A(6,20,14) 54.7991 calculate D2E/DX2 analytically ! ! A100 A(6,20,18) 131.046 calculate D2E/DX2 analytically ! ! A101 A(6,20,23) 75.9546 calculate D2E/DX2 analytically ! ! A102 A(12,20,17) 130.0265 calculate D2E/DX2 analytically ! ! A103 A(12,20,18) 91.6191 calculate D2E/DX2 analytically ! ! A104 A(14,20,17) 142.2951 calculate D2E/DX2 analytically ! ! A105 A(14,20,18) 99.7153 calculate D2E/DX2 analytically ! ! A106 A(14,20,23) 54.1487 calculate D2E/DX2 analytically ! ! A107 A(17,20,18) 108.3025 calculate D2E/DX2 analytically ! ! A108 A(17,20,23) 120.0317 calculate D2E/DX2 analytically ! ! A109 A(18,20,23) 126.0269 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.6278 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -3.4845 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 35.3097 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -158.547 calculate D2E/DX2 analytically ! ! D5 D(22,1,4,3) -67.1733 calculate D2E/DX2 analytically ! ! D6 D(22,1,4,8) 98.9699 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) -158.3707 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) 86.7647 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) -33.42 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 45.9737 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -68.8909 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 170.9244 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -57.8863 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) -172.7508 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 67.0645 calculate D2E/DX2 analytically ! ! D16 D(9,1,16,15) -89.8058 calculate D2E/DX2 analytically ! ! D17 D(9,1,16,19) 136.5362 calculate D2E/DX2 analytically ! ! D18 D(22,1,16,15) -124.0821 calculate D2E/DX2 analytically ! ! D19 D(22,1,16,19) 102.2599 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,4) 169.6275 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,7) 3.4839 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -35.3082 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,7) 158.5483 calculate D2E/DX2 analytically ! ! D24 D(23,2,3,4) 67.1754 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,7) -98.9681 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,9) 33.416 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,13) -86.7689 calculate D2E/DX2 analytically ! ! D28 D(3,2,12,14) 158.3664 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,9) -170.9265 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,13) 68.8886 calculate D2E/DX2 analytically ! ! D31 D(6,2,12,14) -45.9762 calculate D2E/DX2 analytically ! ! D32 D(17,2,12,9) -67.0641 calculate D2E/DX2 analytically ! ! D33 D(17,2,12,13) 172.751 calculate D2E/DX2 analytically ! ! D34 D(17,2,12,14) 57.8862 calculate D2E/DX2 analytically ! ! D35 D(12,2,17,15) 89.8007 calculate D2E/DX2 analytically ! ! D36 D(12,2,17,21) -136.5406 calculate D2E/DX2 analytically ! ! D37 D(23,2,17,15) 124.0818 calculate D2E/DX2 analytically ! ! D38 D(23,2,17,21) -102.2596 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,1) -0.0002 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,8) -166.1853 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,16) -73.5954 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,18) -45.6578 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 166.1851 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,16) 92.5899 calculate D2E/DX2 analytically ! ! D46 D(7,3,4,18) 120.5275 calculate D2E/DX2 analytically ! ! D47 D(17,3,4,1) 73.5968 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,8) -92.5883 calculate D2E/DX2 analytically ! ! D49 D(17,3,4,16) 0.0015 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,18) 27.9392 calculate D2E/DX2 analytically ! ! D51 D(20,3,4,1) 45.6588 calculate D2E/DX2 analytically ! ! D52 D(20,3,4,8) -120.5263 calculate D2E/DX2 analytically ! ! D53 D(20,3,4,16) -27.9364 calculate D2E/DX2 analytically ! ! D54 D(20,3,4,18) 0.0012 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,6) -145.0293 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,15) 35.0469 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,21) 158.0992 calculate D2E/DX2 analytically ! ! D58 D(7,3,17,6) 95.0892 calculate D2E/DX2 analytically ! ! D59 D(7,3,17,15) -84.8346 calculate D2E/DX2 analytically ! ! D60 D(7,3,17,21) 38.2177 calculate D2E/DX2 analytically ! ! D61 D(4,3,20,6) -156.0985 calculate D2E/DX2 analytically ! ! D62 D(4,3,20,12) -92.0225 calculate D2E/DX2 analytically ! ! D63 D(4,3,20,14) -100.102 calculate D2E/DX2 analytically ! ! D64 D(4,3,20,18) -0.0024 calculate D2E/DX2 analytically ! ! D65 D(4,3,20,23) -132.0726 calculate D2E/DX2 analytically ! ! D66 D(7,3,20,6) 80.2318 calculate D2E/DX2 analytically ! ! D67 D(7,3,20,12) 144.3078 calculate D2E/DX2 analytically ! ! D68 D(7,3,20,14) 136.2284 calculate D2E/DX2 analytically ! ! D69 D(7,3,20,18) -123.672 calculate D2E/DX2 analytically ! ! D70 D(7,3,20,23) 104.2578 calculate D2E/DX2 analytically ! ! D71 D(3,4,16,5) 145.0288 calculate D2E/DX2 analytically ! ! D72 D(3,4,16,15) -35.0512 calculate D2E/DX2 analytically ! ! D73 D(3,4,16,19) -158.1032 calculate D2E/DX2 analytically ! ! D74 D(8,4,16,5) -95.0897 calculate D2E/DX2 analytically ! ! D75 D(8,4,16,15) 84.8304 calculate D2E/DX2 analytically ! ! D76 D(8,4,16,19) -38.2217 calculate D2E/DX2 analytically ! ! D77 D(3,4,18,5) 156.0989 calculate D2E/DX2 analytically ! ! D78 D(3,4,18,9) 92.0221 calculate D2E/DX2 analytically ! ! D79 D(3,4,18,10) 100.1022 calculate D2E/DX2 analytically ! ! D80 D(3,4,18,20) -0.0024 calculate D2E/DX2 analytically ! ! D81 D(3,4,18,22) 132.0681 calculate D2E/DX2 analytically ! ! D82 D(8,4,18,5) -80.231 calculate D2E/DX2 analytically ! ! D83 D(8,4,18,9) -144.3077 calculate D2E/DX2 analytically ! ! D84 D(8,4,18,10) -136.2277 calculate D2E/DX2 analytically ! ! D85 D(8,4,18,20) 123.6678 calculate D2E/DX2 analytically ! ! D86 D(8,4,18,22) -104.2618 calculate D2E/DX2 analytically ! ! D87 D(1,5,16,18) 52.9805 calculate D2E/DX2 analytically ! ! D88 D(2,6,17,20) -52.983 calculate D2E/DX2 analytically ! ! D89 D(1,9,12,2) 0.0024 calculate D2E/DX2 analytically ! ! D90 D(1,9,12,13) 119.034 calculate D2E/DX2 analytically ! ! D91 D(1,9,12,14) -124.6357 calculate D2E/DX2 analytically ! ! D92 D(1,9,12,20) -48.4513 calculate D2E/DX2 analytically ! ! D93 D(1,9,12,23) -66.4564 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,2) 124.6405 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) -116.3279 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) 0.0024 calculate D2E/DX2 analytically ! ! D97 D(10,9,12,20) 76.1868 calculate D2E/DX2 analytically ! ! D98 D(10,9,12,23) 58.1817 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,2) -119.029 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,13) 0.0025 calculate D2E/DX2 analytically ! ! D101 D(11,9,12,14) 116.3329 calculate D2E/DX2 analytically ! ! D102 D(11,9,12,20) -167.4827 calculate D2E/DX2 analytically ! ! D103 D(11,9,12,23) 174.5122 calculate D2E/DX2 analytically ! ! D104 D(18,9,12,2) 48.4546 calculate D2E/DX2 analytically ! ! D105 D(18,9,12,13) 167.4862 calculate D2E/DX2 analytically ! ! D106 D(18,9,12,14) -76.1835 calculate D2E/DX2 analytically ! ! D107 D(18,9,12,20) 0.0009 calculate D2E/DX2 analytically ! ! D108 D(18,9,12,23) -18.0042 calculate D2E/DX2 analytically ! ! D109 D(22,9,12,2) 66.461 calculate D2E/DX2 analytically ! ! D110 D(22,9,12,13) -174.5074 calculate D2E/DX2 analytically ! ! D111 D(22,9,12,14) -58.1771 calculate D2E/DX2 analytically ! ! D112 D(22,9,12,20) 18.0073 calculate D2E/DX2 analytically ! ! D113 D(22,9,12,23) 0.0022 calculate D2E/DX2 analytically ! ! D114 D(11,9,18,4) 57.1084 calculate D2E/DX2 analytically ! ! D115 D(11,9,18,5) -3.379 calculate D2E/DX2 analytically ! ! D116 D(11,9,18,16) 30.1732 calculate D2E/DX2 analytically ! ! D117 D(11,9,18,20) 145.8975 calculate D2E/DX2 analytically ! ! D118 D(12,9,18,4) -88.791 calculate D2E/DX2 analytically ! ! D119 D(12,9,18,5) -149.2783 calculate D2E/DX2 analytically ! ! D120 D(12,9,18,16) -115.7261 calculate D2E/DX2 analytically ! ! D121 D(12,9,18,20) -0.0018 calculate D2E/DX2 analytically ! ! D122 D(18,9,22,1) -55.1357 calculate D2E/DX2 analytically ! ! D123 D(9,12,20,3) 88.7899 calculate D2E/DX2 analytically ! ! D124 D(9,12,20,6) 149.277 calculate D2E/DX2 analytically ! ! D125 D(9,12,20,17) 115.7202 calculate D2E/DX2 analytically ! ! D126 D(9,12,20,18) -0.0018 calculate D2E/DX2 analytically ! ! D127 D(13,12,20,3) -57.1143 calculate D2E/DX2 analytically ! ! D128 D(13,12,20,6) 3.3728 calculate D2E/DX2 analytically ! ! D129 D(13,12,20,17) -30.184 calculate D2E/DX2 analytically ! ! D130 D(13,12,20,18) -145.906 calculate D2E/DX2 analytically ! ! D131 D(20,12,23,2) 55.1394 calculate D2E/DX2 analytically ! ! D132 D(17,15,16,1) 63.2035 calculate D2E/DX2 analytically ! ! D133 D(17,15,16,4) 76.6889 calculate D2E/DX2 analytically ! ! D134 D(17,15,16,5) 76.7598 calculate D2E/DX2 analytically ! ! D135 D(17,15,16,18) 8.3687 calculate D2E/DX2 analytically ! ! D136 D(17,15,16,19) -172.4087 calculate D2E/DX2 analytically ! ! D137 D(16,15,17,2) -63.202 calculate D2E/DX2 analytically ! ! D138 D(16,15,17,3) -76.6888 calculate D2E/DX2 analytically ! ! D139 D(16,15,17,6) -76.7563 calculate D2E/DX2 analytically ! ! D140 D(16,15,17,20) -8.3681 calculate D2E/DX2 analytically ! ! D141 D(16,15,17,21) 172.409 calculate D2E/DX2 analytically ! ! D142 D(15,16,18,9) 103.3375 calculate D2E/DX2 analytically ! ! D143 D(15,16,18,10) 130.8084 calculate D2E/DX2 analytically ! ! D144 D(15,16,18,20) -5.1282 calculate D2E/DX2 analytically ! ! D145 D(15,16,18,22) -160.191 calculate D2E/DX2 analytically ! ! D146 D(19,16,18,9) -75.7818 calculate D2E/DX2 analytically ! ! D147 D(19,16,18,10) -48.3109 calculate D2E/DX2 analytically ! ! D148 D(19,16,18,20) 175.7526 calculate D2E/DX2 analytically ! ! D149 D(19,16,18,22) 20.6897 calculate D2E/DX2 analytically ! ! D150 D(15,17,20,12) -103.3352 calculate D2E/DX2 analytically ! ! D151 D(15,17,20,14) -130.8052 calculate D2E/DX2 analytically ! ! D152 D(15,17,20,18) 5.1265 calculate D2E/DX2 analytically ! ! D153 D(15,17,20,23) 160.1911 calculate D2E/DX2 analytically ! ! D154 D(21,17,20,12) 75.7844 calculate D2E/DX2 analytically ! ! D155 D(21,17,20,14) 48.3144 calculate D2E/DX2 analytically ! ! D156 D(21,17,20,18) -175.7539 calculate D2E/DX2 analytically ! ! D157 D(21,17,20,23) -20.6893 calculate D2E/DX2 analytically ! ! D158 D(1,18,20,2) 0.0025 calculate D2E/DX2 analytically ! ! D159 D(1,18,20,3) -23.916 calculate D2E/DX2 analytically ! ! D160 D(1,18,20,6) -1.2218 calculate D2E/DX2 analytically ! ! D161 D(1,18,20,12) 28.9567 calculate D2E/DX2 analytically ! ! D162 D(1,18,20,14) 49.9945 calculate D2E/DX2 analytically ! ! D163 D(1,18,20,17) -104.4388 calculate D2E/DX2 analytically ! ! D164 D(1,18,20,23) 102.3893 calculate D2E/DX2 analytically ! ! D165 D(4,18,20,2) 23.9197 calculate D2E/DX2 analytically ! ! D166 D(4,18,20,3) 0.0012 calculate D2E/DX2 analytically ! ! D167 D(4,18,20,6) 22.6953 calculate D2E/DX2 analytically ! ! D168 D(4,18,20,12) 52.8739 calculate D2E/DX2 analytically ! ! D169 D(4,18,20,14) 73.9116 calculate D2E/DX2 analytically ! ! D170 D(4,18,20,17) -80.5216 calculate D2E/DX2 analytically ! ! D171 D(4,18,20,23) 126.3065 calculate D2E/DX2 analytically ! ! D172 D(5,18,20,2) 1.2292 calculate D2E/DX2 analytically ! ! D173 D(5,18,20,3) -22.6893 calculate D2E/DX2 analytically ! ! D174 D(5,18,20,6) 0.0049 calculate D2E/DX2 analytically ! ! D175 D(5,18,20,12) 30.1834 calculate D2E/DX2 analytically ! ! D176 D(5,18,20,14) 51.2212 calculate D2E/DX2 analytically ! ! D177 D(5,18,20,17) -103.2121 calculate D2E/DX2 analytically ! ! D178 D(5,18,20,23) 103.616 calculate D2E/DX2 analytically ! ! D179 D(9,18,20,2) -28.9532 calculate D2E/DX2 analytically ! ! D180 D(9,18,20,3) -52.8717 calculate D2E/DX2 analytically ! ! D181 D(9,18,20,6) -30.1775 calculate D2E/DX2 analytically ! ! D182 D(9,18,20,12) 0.001 calculate D2E/DX2 analytically ! ! D183 D(9,18,20,14) 21.0388 calculate D2E/DX2 analytically ! ! D184 D(9,18,20,17) -133.3945 calculate D2E/DX2 analytically ! ! D185 D(9,18,20,23) 73.4336 calculate D2E/DX2 analytically ! ! D186 D(10,18,20,2) -49.9908 calculate D2E/DX2 analytically ! ! D187 D(10,18,20,3) -73.9093 calculate D2E/DX2 analytically ! ! D188 D(10,18,20,6) -51.2151 calculate D2E/DX2 analytically ! ! D189 D(10,18,20,12) -21.0366 calculate D2E/DX2 analytically ! ! D190 D(10,18,20,14) 0.0012 calculate D2E/DX2 analytically ! ! D191 D(10,18,20,17) -154.4321 calculate D2E/DX2 analytically ! ! D192 D(10,18,20,23) 52.396 calculate D2E/DX2 analytically ! ! D193 D(16,18,20,2) 104.4423 calculate D2E/DX2 analytically ! ! D194 D(16,18,20,3) 80.5238 calculate D2E/DX2 analytically ! ! D195 D(16,18,20,6) 103.2179 calculate D2E/DX2 analytically ! ! D196 D(16,18,20,12) 133.3965 calculate D2E/DX2 analytically ! ! D197 D(16,18,20,14) 154.4342 calculate D2E/DX2 analytically ! ! D198 D(16,18,20,17) 0.001 calculate D2E/DX2 analytically ! ! D199 D(16,18,20,23) -153.171 calculate D2E/DX2 analytically ! ! D200 D(22,18,20,2) -102.3875 calculate D2E/DX2 analytically ! ! D201 D(22,18,20,3) -126.306 calculate D2E/DX2 analytically ! ! D202 D(22,18,20,6) -103.6118 calculate D2E/DX2 analytically ! ! D203 D(22,18,20,12) -73.4333 calculate D2E/DX2 analytically ! ! D204 D(22,18,20,14) -52.3955 calculate D2E/DX2 analytically ! ! D205 D(22,18,20,17) 153.1712 calculate D2E/DX2 analytically ! ! D206 D(22,18,20,23) -0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280045 1.369571 0.326582 2 6 0 -1.280125 -1.369742 0.326164 3 6 0 -0.861853 -0.702478 1.480720 4 6 0 -0.861813 0.701931 1.480936 5 1 0 -1.125371 2.442850 0.251534 6 1 0 -1.125506 -2.443003 0.250782 7 1 0 -0.339215 -1.242836 2.263434 8 1 0 -0.339144 1.242015 2.263818 9 6 0 -2.398050 0.781531 -0.518059 10 1 0 -2.354717 1.175255 -1.539146 11 1 0 -3.346891 1.142482 -0.097509 12 6 0 -2.398075 -0.781377 -0.518324 13 1 0 -3.346945 -1.142442 -0.097939 14 1 0 -2.354711 -1.174746 -1.539545 15 8 0 2.121170 -0.000069 0.309920 16 6 0 1.516172 1.165225 -0.267056 17 6 0 1.516184 -1.165218 -0.267373 18 6 0 0.370911 0.701634 -1.075616 19 8 0 1.946314 2.287896 -0.046468 20 6 0 0.370928 -0.701421 -1.075817 21 8 0 1.946337 -2.287944 -0.047084 22 1 0 -0.038457 1.336905 -1.847032 23 1 0 -0.038429 -1.336487 -1.847404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.739313 0.000000 3 C 2.408383 1.397567 0.000000 4 C 1.397568 2.408384 1.404409 0.000000 5 H 1.086960 3.816460 3.387245 2.147485 0.000000 6 H 3.816458 1.086959 2.147484 3.387244 4.885853 7 H 3.385443 2.157413 1.085255 2.160446 4.272009 8 H 2.157417 3.385443 2.160445 1.085255 2.471728 9 C 1.519587 2.567185 2.925286 2.522368 2.229791 10 H 2.161856 3.333337 3.856698 3.402014 2.514880 11 H 2.122092 3.280592 3.474204 2.976774 2.597680 12 C 2.567184 1.519587 2.522376 2.925294 3.550788 13 H 3.280626 2.122091 2.976813 3.474254 4.232238 14 H 3.333300 2.161857 3.402009 3.856678 4.219744 15 O 3.666669 3.666753 3.280637 3.280591 4.063408 16 C 2.865833 3.820634 3.492568 2.987462 2.979767 17 C 3.820581 2.865913 2.987476 3.492520 4.501691 18 C 2.266706 2.996916 3.166400 2.838234 2.651795 19 O 3.375187 4.891532 4.377265 3.568449 3.089994 20 C 2.996906 2.266756 2.838244 3.166392 3.726554 21 O 4.891481 3.375273 3.568447 4.377202 5.648448 22 H 2.503439 3.686524 3.988859 3.486614 2.609305 23 H 3.686540 2.503460 3.486603 3.988854 4.457619 6 7 8 9 10 6 H 0.000000 7 H 2.471724 0.000000 8 H 4.272006 2.484851 0.000000 9 C 3.550789 4.009185 3.491415 0.000000 10 H 4.219787 4.936500 4.304594 1.095225 0.000000 11 H 4.232205 4.506651 3.825220 1.098839 1.750372 12 C 2.229789 3.491422 4.009192 1.562907 2.207344 13 H 2.597664 3.825258 4.506706 2.185995 2.904018 14 H 2.514894 4.304591 4.936478 2.207336 2.350002 15 O 4.063537 3.378488 3.378408 4.660451 4.983372 16 C 4.501770 3.955325 3.139015 3.940985 4.074567 17 C 2.979890 3.139031 3.955242 4.378801 4.698840 18 C 3.726572 3.928676 3.456589 2.825668 2.805035 19 O 5.648527 4.798475 3.413885 4.622233 4.686676 20 C 2.651847 3.456593 3.928652 3.190216 3.341516 21 O 3.090144 3.413867 4.798364 5.340149 5.720058 22 H 4.457601 4.862247 4.122924 2.764469 2.342218 23 H 2.609310 4.122891 4.862227 3.438164 3.430607 11 12 13 14 15 11 H 0.000000 12 C 2.185994 0.000000 13 H 2.284924 1.098839 0.000000 14 H 2.904038 1.095222 1.750372 0.000000 15 O 5.600992 4.660473 5.601040 4.983363 0.000000 16 C 4.866071 4.378781 5.385521 4.698769 1.434166 17 C 5.385520 3.941032 4.866133 4.074597 1.434172 18 C 3.869508 3.190169 4.263675 3.341414 2.339980 19 O 5.415958 5.340113 6.307810 5.719964 2.322148 20 C 4.263713 2.825698 3.869539 2.805030 2.339981 21 O 6.307822 4.622307 5.416050 4.686754 2.322152 22 H 3.747582 3.438078 4.489163 3.430448 3.332256 23 H 4.489247 2.764512 3.747607 2.342242 3.332256 16 17 18 19 20 16 C 0.000000 17 C 2.330443 0.000000 18 C 1.476588 2.334533 0.000000 19 O 1.222323 3.486805 2.461152 0.000000 20 C 2.334533 1.476584 1.403055 3.532339 0.000000 21 O 3.486804 1.222322 3.532339 4.575840 2.461150 22 H 2.223212 3.342581 1.079923 2.843542 2.217463 23 H 3.342582 2.223208 2.217466 4.507631 1.079921 21 22 23 21 O 0.000000 22 H 4.507632 0.000000 23 H 2.843540 2.673393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308693 1.369646 0.299390 2 6 0 -1.308766 -1.369668 0.299335 3 6 0 -0.922608 -0.702249 1.464936 4 6 0 -0.922572 0.702160 1.464967 5 1 0 -1.151998 2.442914 0.228508 6 1 0 -1.152122 -2.442939 0.228405 7 1 0 -0.421835 -1.242501 2.261888 8 1 0 -0.421770 1.242350 2.261942 9 6 0 -2.402893 0.781490 -0.575792 10 1 0 -2.331315 1.175079 -1.595342 11 1 0 -3.363010 1.142495 -0.181713 12 6 0 -2.402913 -0.781417 -0.575850 13 1 0 -3.363056 -1.142429 -0.181839 14 1 0 -2.331302 -1.174923 -1.595427 15 8 0 2.091679 0.000010 0.377053 16 6 0 1.502883 1.165225 -0.216601 17 6 0 1.502899 -1.165218 -0.216607 18 6 0 0.380438 0.701524 -1.056488 19 8 0 1.926757 2.287927 0.015657 20 6 0 0.380459 -0.701530 -1.056501 21 8 0 1.926789 -2.287913 0.015653 22 1 0 -0.007420 1.336692 -1.839023 23 1 0 -0.007387 -1.336701 -1.839038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986515 0.8474300 0.6398963 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8011013289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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=46266095. SCF Done: E(RB3LYP) = -612.495477689 A.U. after 1 cycles Convg = 0.3446D-08 -V/T = 2.0057 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45490703. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D+02 9.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.06D+01 8.82D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.65D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-03 6.22D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-06 3.52D-04. 45 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-09 5.36D-06. 3 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-12 1.49D-07. 2 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.43D-16 3.34D-09. Inverted reduced A of dimension 395 with in-core refinement. Isotropic polarizability for W= 0.000000 110.41 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 -- -19.20255 -19.15707 -19.15704 -10.33596 -10.33589 Alpha occ. eigenvalues -- -10.23600 -10.23592 -10.23300 -10.23257 -10.21759 Alpha occ. eigenvalues -- -10.21751 -10.21239 -10.21196 -1.12604 -1.07570 Alpha occ. eigenvalues -- -1.03405 -0.88147 -0.82709 -0.77970 -0.77874 Alpha occ. eigenvalues -- -0.69798 -0.64920 -0.63092 -0.61670 -0.58106 Alpha occ. eigenvalues -- -0.54246 -0.51019 -0.49922 -0.49708 -0.47285 Alpha occ. eigenvalues -- -0.46561 -0.45307 -0.44237 -0.44160 -0.43090 Alpha occ. eigenvalues -- -0.42709 -0.40712 -0.38719 -0.38595 -0.36990 Alpha occ. eigenvalues -- -0.36402 -0.34927 -0.31570 -0.30135 -0.27711 Alpha occ. eigenvalues -- -0.27233 -0.24811 Alpha virt. eigenvalues -- -0.08084 -0.05833 0.00944 0.03499 0.05275 Alpha virt. eigenvalues -- 0.09367 0.09907 0.09970 0.11177 0.13188 Alpha virt. eigenvalues -- 0.13290 0.13979 0.14968 0.16797 0.17080 Alpha virt. eigenvalues -- 0.18541 0.20288 0.21353 0.21622 0.24225 Alpha virt. eigenvalues -- 0.26940 0.27281 0.29068 0.31792 0.38519 Alpha virt. eigenvalues -- 0.38868 0.40380 0.43703 0.47693 0.48316 Alpha virt. eigenvalues -- 0.49728 0.52567 0.53951 0.55124 0.56466 Alpha virt. eigenvalues -- 0.56580 0.58376 0.59491 0.60321 0.63095 Alpha virt. eigenvalues -- 0.63857 0.65242 0.66105 0.66482 0.69695 Alpha virt. eigenvalues -- 0.70663 0.72219 0.73830 0.76807 0.79041 Alpha virt. eigenvalues -- 0.81623 0.82032 0.82309 0.83907 0.84688 Alpha virt. eigenvalues -- 0.85683 0.87926 0.87956 0.88211 0.88652 Alpha virt. eigenvalues -- 0.91648 0.92149 0.93701 0.94148 0.96571 Alpha virt. eigenvalues -- 0.97476 0.98303 1.00930 1.05263 1.05328 Alpha virt. eigenvalues -- 1.09372 1.09946 1.10720 1.11713 1.18901 Alpha virt. eigenvalues -- 1.22826 1.24475 1.25928 1.26927 1.33580 Alpha virt. eigenvalues -- 1.37980 1.45424 1.47330 1.53370 1.61725 Alpha virt. eigenvalues -- 1.81211 1.84953 2.02201 2.09028 2.27170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048108 -0.015104 -0.060896 0.516713 0.364320 0.000181 2 C -0.015104 5.048088 0.516719 -0.060895 0.000181 0.364320 3 C -0.060896 0.516719 4.968108 0.488679 0.006898 -0.036367 4 C 0.516713 -0.060895 0.488679 4.968119 -0.036367 0.006898 5 H 0.364320 0.000181 0.006898 -0.036367 0.562629 -0.000008 6 H 0.000181 0.364320 -0.036367 0.006898 -0.000008 0.562631 7 H 0.004704 -0.040602 0.370772 -0.037309 -0.000119 -0.005562 8 H -0.040602 0.004704 -0.037308 0.370772 -0.005562 -0.000119 9 C 0.341323 -0.040479 -0.025086 -0.045206 -0.043924 0.004914 10 H -0.035779 0.001989 0.000450 0.004478 -0.001460 -0.000135 11 H -0.042409 0.002383 0.001293 -0.005075 -0.001098 -0.000092 12 C -0.040478 0.341323 -0.045205 -0.025088 0.004914 -0.043925 13 H 0.002383 -0.042409 -0.005074 0.001293 -0.000092 -0.001098 14 H 0.001988 -0.035779 0.004478 0.000450 -0.000135 -0.001460 15 O -0.001793 -0.001792 0.003842 0.003844 0.000096 0.000096 16 C -0.007362 0.000144 -0.000118 -0.006559 0.001119 -0.000063 17 C 0.000144 -0.007361 -0.006558 -0.000118 -0.000063 0.001119 18 C 0.102543 -0.020089 -0.034646 -0.001803 -0.015720 0.001621 19 O -0.002757 0.000017 0.000184 -0.002121 0.002984 0.000000 20 C -0.020090 0.102540 -0.001799 -0.034647 0.001622 -0.015716 21 O 0.000017 -0.002757 -0.002121 0.000184 0.000000 0.002983 22 H -0.007505 0.000759 0.000495 0.000466 -0.000554 -0.000035 23 H 0.000759 -0.007504 0.000466 0.000495 -0.000035 -0.000554 7 8 9 10 11 12 1 C 0.004704 -0.040602 0.341323 -0.035779 -0.042409 -0.040478 2 C -0.040602 0.004704 -0.040479 0.001989 0.002383 0.341323 3 C 0.370772 -0.037308 -0.025086 0.000450 0.001293 -0.045205 4 C -0.037309 0.370772 -0.045206 0.004478 -0.005075 -0.025088 5 H -0.000119 -0.005562 -0.043924 -0.001460 -0.001098 0.004914 6 H -0.005562 -0.000119 0.004914 -0.000135 -0.000092 -0.043925 7 H 0.543384 -0.005024 0.000010 0.000009 -0.000005 0.004511 8 H -0.005024 0.543384 0.004511 -0.000133 -0.000073 0.000010 9 C 0.000010 0.004511 5.151696 0.364810 0.380559 0.284415 10 H 0.000009 -0.000133 0.364810 0.597102 -0.038084 -0.032277 11 H -0.000005 -0.000073 0.380559 -0.038084 0.578244 -0.035523 12 C 0.004511 0.000010 0.284415 -0.032277 -0.035523 5.151698 13 H -0.000073 -0.000005 -0.035523 0.004059 -0.011065 0.380559 14 H -0.000133 0.000009 -0.032278 -0.009281 0.004060 0.364809 15 O -0.000351 -0.000351 -0.000028 0.000000 0.000000 -0.000028 16 C -0.000040 0.001539 -0.000056 0.000281 -0.000047 0.000394 17 C 0.001539 -0.000040 0.000394 -0.000022 0.000004 -0.000056 18 C -0.000110 0.000774 -0.011061 -0.005182 0.002144 -0.011688 19 O 0.000002 0.000261 0.000049 0.000003 -0.000002 0.000001 20 C 0.000774 -0.000110 -0.011687 0.001233 0.000171 -0.011060 21 O 0.000261 0.000002 0.000001 0.000000 0.000000 0.000049 22 H 0.000005 -0.000061 -0.003484 0.004319 0.000104 -0.000466 23 H -0.000061 0.000005 -0.000466 -0.000207 0.000014 -0.003484 13 14 15 16 17 18 1 C 0.002383 0.001988 -0.001793 -0.007362 0.000144 0.102543 2 C -0.042409 -0.035779 -0.001792 0.000144 -0.007361 -0.020089 3 C -0.005074 0.004478 0.003842 -0.000118 -0.006558 -0.034646 4 C 0.001293 0.000450 0.003844 -0.006559 -0.000118 -0.001803 5 H -0.000092 -0.000135 0.000096 0.001119 -0.000063 -0.015720 6 H -0.001098 -0.001460 0.000096 -0.000063 0.001119 0.001621 7 H -0.000073 -0.000133 -0.000351 -0.000040 0.001539 -0.000110 8 H -0.000005 0.000009 -0.000351 0.001539 -0.000040 0.000774 9 C -0.035523 -0.032278 -0.000028 -0.000056 0.000394 -0.011061 10 H 0.004059 -0.009281 0.000000 0.000281 -0.000022 -0.005182 11 H -0.011065 0.004060 0.000000 -0.000047 0.000004 0.002144 12 C 0.380559 0.364809 -0.000028 0.000394 -0.000056 -0.011688 13 H 0.578242 -0.038083 0.000000 0.000004 -0.000047 0.000171 14 H -0.038083 0.597102 0.000000 -0.000022 0.000281 0.001234 15 O 0.000000 0.000000 8.676866 0.104844 0.104846 -0.129953 16 C 0.000004 -0.000022 0.104844 4.732926 -0.020779 0.159481 17 C -0.000047 0.000281 0.104846 -0.020779 4.732921 0.000961 18 C 0.000171 0.001234 -0.129953 0.159481 0.000961 5.662129 19 O 0.000000 0.000000 -0.074691 0.551036 0.000887 -0.086573 20 C 0.002143 -0.005182 -0.129954 0.000961 0.159487 0.227141 21 O -0.000002 0.000003 -0.074690 0.000887 0.551038 0.003603 22 H 0.000014 -0.000207 0.002928 -0.024838 0.003330 0.355833 23 H 0.000103 0.004318 0.002928 0.003330 -0.024837 -0.026156 19 20 21 22 23 1 C -0.002757 -0.020090 0.000017 -0.007505 0.000759 2 C 0.000017 0.102540 -0.002757 0.000759 -0.007504 3 C 0.000184 -0.001799 -0.002121 0.000495 0.000466 4 C -0.002121 -0.034647 0.000184 0.000466 0.000495 5 H 0.002984 0.001622 0.000000 -0.000554 -0.000035 6 H 0.000000 -0.015716 0.002983 -0.000035 -0.000554 7 H 0.000002 0.000774 0.000261 0.000005 -0.000061 8 H 0.000261 -0.000110 0.000002 -0.000061 0.000005 9 C 0.000049 -0.011687 0.000001 -0.003484 -0.000466 10 H 0.000003 0.001233 0.000000 0.004319 -0.000207 11 H -0.000002 0.000171 0.000000 0.000104 0.000014 12 C 0.000001 -0.011060 0.000049 -0.000466 -0.003484 13 H 0.000000 0.002143 -0.000002 0.000014 0.000103 14 H 0.000000 -0.005182 0.000003 -0.000207 0.004318 15 O -0.074691 -0.129954 -0.074690 0.002928 0.002928 16 C 0.551036 0.000961 0.000887 -0.024838 0.003330 17 C 0.000887 0.159487 0.551038 0.003330 -0.024837 18 C -0.086573 0.227141 0.003603 0.355833 -0.026156 19 O 8.000202 0.003603 -0.000014 0.000423 -0.000028 20 C 0.003603 5.662113 -0.086572 -0.026156 0.355833 21 O -0.000014 -0.086572 8.000196 -0.000028 0.000423 22 H 0.000423 -0.026156 -0.000028 0.520772 -0.001519 23 H -0.000028 0.355833 0.000423 -0.001519 0.520770 Mulliken atomic charges: 1 1 C -0.108405 2 C -0.108396 3 C -0.107206 4 C -0.107203 5 H 0.160375 6 H 0.160372 7 H 0.163416 8 H 0.163416 9 C -0.283403 10 H 0.143826 11 H 0.164497 12 C -0.283405 13 H 0.164498 14 H 0.143827 15 O -0.486660 16 C 0.502936 17 C 0.502930 18 C -0.174654 19 O -0.393467 20 C -0.174648 21 O -0.393464 22 H 0.175408 23 H 0.175408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051970 2 C 0.051976 3 C 0.056210 4 C 0.056213 9 C 0.024920 12 C 0.024920 15 O -0.486660 16 C 0.502936 17 C 0.502930 18 C 0.000754 19 O -0.393467 20 C 0.000760 21 O -0.393464 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.114761 2 C 0.114784 3 C -0.106311 4 C -0.106300 5 H 0.010690 6 H 0.010686 7 H 0.058079 8 H 0.058080 9 C 0.059309 10 H -0.010836 11 H -0.014453 12 C 0.059296 13 H -0.014450 14 H -0.010833 15 O -0.743755 16 C 1.043560 17 C 1.043562 18 C -0.155988 19 O -0.680303 20 C -0.156008 21 O -0.680304 22 H 0.053365 23 H 0.053368 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.125451 2 C 0.125470 3 C -0.048231 4 C -0.048220 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.034020 10 H 0.000000 11 H 0.000000 12 C 0.034012 13 H 0.000000 14 H 0.000000 15 O -0.743755 16 C 1.043560 17 C 1.043562 18 C -0.102623 19 O -0.680303 20 C -0.102640 21 O -0.680304 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1939.2943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7472 Y= -0.0001 Z= -1.8971 Tot= 7.0089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5201 YY= -84.1038 ZZ= -69.7571 XY= 0.0001 XZ= -1.3264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3931 YY= -4.9768 ZZ= 9.3699 XY= 0.0001 XZ= -1.3264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.4983 YYY= -0.0009 ZZZ= 1.4878 XYY= -33.0449 XXY= 0.0001 XXZ= -12.0008 XZZ= 6.6387 YZZ= -0.0002 YYZ= -1.5633 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.7257 YYYY= -891.3408 ZZZZ= -372.4631 XXXY= 0.0011 XXXZ= -6.1044 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= 15.0733 ZZZY= -0.0002 XXYY= -407.9692 XXZZ= -286.4609 YYZZ= -186.6552 XXYZ= 0.0004 YYXZ= 0.2124 ZZXY= -0.0001 N-N= 8.088011013289D+02 E-N=-3.045910709741D+03 KE= 6.090163073104D+02 Exact polarizability: 116.896 0.000 123.363 -2.083 0.000 90.982 Approx polarizability: 180.519 0.000 242.771 -14.623 0.001 162.028 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 --- -446.8304 -13.7115 -4.1098 -0.0013 -0.0007 -0.0007 Low frequencies --- 9.0146 60.4131 120.7784 ****** 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 -- -446.8299 60.4045 120.7537 Red. masses -- 7.5213 4.5380 5.9034 Frc consts -- 0.8848 0.0098 0.0507 IR Inten -- 1.4708 1.5606 0.3835 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.24 -0.04 0.02 -0.15 0.20 0.01 -0.09 2 6 0.28 0.09 -0.24 0.04 0.02 0.15 -0.20 0.01 0.09 3 6 0.00 0.06 0.02 0.04 0.16 0.07 -0.10 0.03 0.04 4 6 0.00 -0.06 0.02 -0.04 0.16 -0.07 0.10 0.03 -0.04 5 1 0.17 -0.07 -0.14 -0.11 0.03 -0.24 0.33 -0.01 -0.14 6 1 0.17 0.07 -0.14 0.11 0.03 0.24 -0.33 -0.01 0.14 7 1 -0.23 -0.02 0.12 0.08 0.27 0.12 -0.19 0.00 0.08 8 1 -0.23 0.02 0.12 -0.08 0.27 -0.12 0.19 0.00 -0.08 9 6 0.01 0.00 -0.01 0.01 -0.11 -0.13 0.05 0.12 0.02 10 1 -0.13 -0.01 -0.02 0.08 -0.28 -0.18 -0.05 0.14 0.03 11 1 0.10 0.03 0.17 -0.02 -0.04 -0.25 0.12 0.17 0.16 12 6 0.01 0.00 -0.01 -0.01 -0.11 0.13 -0.05 0.12 -0.02 13 1 0.10 -0.03 0.17 0.02 -0.04 0.25 -0.12 0.17 -0.16 14 1 -0.13 0.01 -0.02 -0.08 -0.28 0.18 0.05 0.14 -0.03 15 8 -0.01 0.00 -0.04 0.00 -0.07 0.00 0.00 0.01 0.00 16 6 -0.04 0.01 0.02 0.01 -0.02 0.10 -0.09 -0.05 0.02 17 6 -0.04 -0.01 0.02 -0.01 -0.02 -0.10 0.09 -0.05 -0.02 18 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.13 -0.01 19 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.27 0.01 0.09 20 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.13 0.01 21 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.27 0.01 -0.09 22 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.02 -0.19 -0.07 23 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.02 -0.19 0.07 4 5 6 A A A Frequencies -- 128.7148 158.9989 174.7147 Red. masses -- 6.9406 5.4409 15.2732 Frc consts -- 0.0677 0.0810 0.2747 IR Inten -- 4.8386 0.0026 1.6588 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.23 -0.15 -0.12 0.01 0.00 0.00 2 6 0.14 0.00 -0.06 -0.23 -0.15 0.12 0.01 0.00 0.00 3 6 0.26 0.00 -0.09 -0.08 -0.12 0.04 0.05 0.00 -0.01 4 6 0.26 0.00 -0.09 0.08 -0.12 -0.04 0.05 0.00 -0.01 5 1 0.15 -0.01 -0.08 0.24 -0.14 -0.09 -0.01 0.01 0.01 6 1 0.15 0.01 -0.08 -0.24 -0.14 0.09 -0.01 -0.01 0.01 7 1 0.36 0.00 -0.16 -0.11 -0.14 0.05 0.07 0.00 -0.02 8 1 0.36 0.00 -0.16 0.11 -0.14 -0.05 0.07 0.00 -0.02 9 6 0.04 0.00 0.07 0.13 -0.06 -0.08 0.00 0.00 0.02 10 1 -0.06 0.00 0.06 0.21 -0.18 -0.12 -0.02 0.00 0.02 11 1 0.09 0.00 0.17 0.19 0.14 -0.12 0.01 0.00 0.04 12 6 0.04 0.00 0.07 -0.13 -0.06 0.08 0.00 0.00 0.02 13 1 0.09 0.00 0.17 -0.19 0.14 0.12 0.01 0.00 0.04 14 1 -0.06 0.00 0.06 -0.21 -0.18 0.12 -0.02 0.00 0.02 15 8 -0.20 0.00 0.09 0.00 0.08 0.00 -0.52 0.00 0.56 16 6 -0.11 0.01 0.01 0.05 0.07 0.03 -0.07 -0.01 0.06 17 6 -0.11 -0.01 0.01 -0.05 0.07 -0.03 -0.07 0.01 0.06 18 6 0.03 0.00 -0.17 -0.05 0.12 0.09 0.00 0.00 -0.03 19 8 -0.21 0.01 0.15 0.10 0.07 -0.05 0.27 -0.07 -0.32 20 6 0.03 0.00 -0.17 0.05 0.12 -0.09 0.00 0.00 -0.03 21 8 -0.21 -0.01 0.15 -0.10 0.07 0.05 0.27 0.07 -0.32 22 1 0.06 0.01 -0.18 0.03 0.14 0.06 0.08 -0.01 -0.08 23 1 0.06 -0.01 -0.18 -0.03 0.14 -0.06 0.08 0.01 -0.08 7 8 9 A A A Frequencies -- 211.8268 245.0428 368.4454 Red. masses -- 1.9245 3.9371 3.4664 Frc consts -- 0.0509 0.1393 0.2773 IR Inten -- 1.1468 3.1068 0.1740 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 0.08 0.01 0.10 -0.10 0.02 0.05 2 6 -0.04 -0.01 0.07 0.08 -0.01 0.10 -0.10 -0.02 0.05 3 6 -0.05 0.04 0.04 -0.07 0.00 0.15 0.17 0.00 -0.07 4 6 0.05 0.04 -0.04 -0.07 0.00 0.15 0.17 0.00 -0.07 5 1 0.02 -0.02 -0.12 0.10 0.00 0.12 -0.17 0.03 0.08 6 1 -0.02 -0.02 0.12 0.10 0.00 0.12 -0.17 -0.03 0.08 7 1 -0.10 0.05 0.08 -0.20 0.00 0.23 0.36 -0.01 -0.19 8 1 0.10 0.05 -0.08 -0.20 0.00 0.23 0.36 0.01 -0.19 9 6 -0.10 -0.05 0.11 0.23 0.00 -0.08 0.03 0.00 -0.10 10 1 -0.40 0.10 0.15 0.40 0.00 -0.06 0.22 0.00 -0.09 11 1 -0.03 -0.22 0.42 0.15 -0.01 -0.25 -0.04 0.01 -0.30 12 6 0.10 -0.05 -0.11 0.23 0.00 -0.08 0.03 0.00 -0.10 13 1 0.03 -0.22 -0.42 0.15 0.01 -0.25 -0.04 -0.01 -0.30 14 1 0.40 0.10 -0.15 0.40 0.00 -0.06 0.22 0.00 -0.09 15 8 0.00 0.00 0.00 -0.07 0.00 -0.01 0.07 0.00 0.03 16 6 0.02 0.00 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.06 17 6 -0.02 0.00 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.06 18 6 -0.02 0.03 0.03 -0.03 -0.01 -0.04 -0.08 -0.01 0.16 19 8 0.05 -0.01 0.00 -0.10 0.02 -0.06 -0.05 0.04 -0.07 20 6 0.02 0.03 -0.03 -0.03 0.01 -0.04 -0.08 0.01 0.16 21 8 -0.05 -0.01 0.00 -0.10 -0.02 -0.06 -0.05 -0.04 -0.07 22 1 0.01 0.03 0.01 -0.07 0.01 0.00 -0.10 0.00 0.18 23 1 -0.01 0.03 -0.01 -0.07 -0.01 0.00 -0.10 0.00 0.18 10 11 12 A A A Frequencies -- 397.1502 423.0252 552.6677 Red. masses -- 7.9822 6.2853 5.1671 Frc consts -- 0.7418 0.6627 0.9299 IR Inten -- 6.6410 0.8657 0.9880 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.07 -0.02 0.02 -0.03 0.12 0.04 0.11 2 6 0.06 0.01 -0.07 0.02 0.02 0.03 -0.12 0.04 -0.11 3 6 -0.09 0.00 -0.01 0.11 0.03 -0.03 0.00 0.17 -0.20 4 6 -0.09 0.00 -0.01 -0.11 0.03 0.03 0.00 0.17 0.20 5 1 0.14 -0.02 -0.12 -0.04 0.03 0.04 -0.06 0.06 -0.08 6 1 0.14 0.02 -0.12 0.04 0.03 -0.04 0.06 0.06 0.08 7 1 -0.15 0.01 0.04 0.24 0.07 -0.08 0.11 0.05 -0.35 8 1 -0.15 -0.01 0.04 -0.24 0.07 0.08 -0.11 0.05 0.35 9 6 -0.06 0.00 0.08 -0.03 0.08 -0.02 0.16 -0.19 0.11 10 1 -0.23 0.00 0.06 -0.02 0.06 -0.03 0.16 -0.13 0.14 11 1 0.02 0.00 0.26 -0.04 0.07 -0.03 0.20 -0.13 0.14 12 6 -0.06 0.00 0.08 0.03 0.08 0.02 -0.16 -0.19 -0.11 13 1 0.02 0.00 0.26 0.04 0.07 0.03 -0.20 -0.13 -0.14 14 1 -0.23 0.00 0.06 0.02 0.06 0.03 -0.16 -0.13 -0.14 15 8 0.19 0.00 0.22 0.00 -0.05 0.00 0.00 -0.05 0.00 16 6 0.08 0.03 0.07 -0.13 -0.07 0.16 0.03 -0.04 0.02 17 6 0.08 -0.03 0.07 0.13 -0.07 -0.16 -0.03 -0.04 -0.02 18 6 0.18 -0.02 0.04 -0.23 0.02 0.28 0.05 0.04 0.03 19 8 -0.23 0.21 -0.21 -0.03 -0.05 -0.14 -0.06 0.01 -0.04 20 6 0.18 0.02 0.04 0.23 0.02 -0.28 -0.05 0.04 -0.03 21 8 -0.23 -0.21 -0.21 0.03 -0.05 0.14 0.06 0.01 0.04 22 1 0.25 0.00 0.02 -0.19 0.15 0.36 0.08 0.11 0.07 23 1 0.25 0.00 0.02 0.19 0.15 -0.36 -0.08 0.11 -0.07 13 14 15 A A A Frequencies -- 559.5806 592.7120 599.3593 Red. masses -- 2.9335 4.6920 6.9014 Frc consts -- 0.5412 0.9712 1.4607 IR Inten -- 0.0122 11.1851 1.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.07 0.01 -0.03 -0.08 0.03 0.28 -0.01 2 6 -0.08 -0.04 0.07 -0.01 -0.03 0.08 0.03 -0.28 -0.01 3 6 0.21 0.00 -0.07 0.12 -0.06 0.03 -0.10 -0.03 -0.19 4 6 -0.21 0.00 0.07 -0.12 -0.06 -0.03 -0.10 0.03 -0.19 5 1 0.05 -0.03 -0.01 0.02 -0.03 0.04 0.15 0.26 -0.03 6 1 -0.05 -0.03 0.01 -0.02 -0.03 -0.04 0.15 -0.26 -0.03 7 1 0.49 0.05 -0.21 0.26 0.01 0.00 -0.05 0.19 -0.07 8 1 -0.49 0.05 0.21 -0.26 0.01 0.00 -0.05 -0.19 -0.07 9 6 0.01 0.03 0.00 -0.04 0.06 -0.02 0.15 0.06 0.12 10 1 -0.16 0.06 0.00 -0.19 0.08 -0.03 -0.08 -0.03 0.07 11 1 0.09 0.03 0.20 0.01 0.02 0.14 0.13 -0.10 0.22 12 6 -0.01 0.03 0.00 0.04 0.06 0.02 0.15 -0.06 0.12 13 1 -0.09 0.03 -0.20 -0.01 0.02 -0.14 0.13 0.10 0.22 14 1 0.16 0.06 0.00 0.19 0.08 0.03 -0.08 0.03 0.07 15 8 0.00 0.05 0.00 0.00 -0.10 0.00 0.11 0.00 0.01 16 6 -0.01 0.04 -0.07 0.18 -0.10 0.07 -0.06 -0.17 0.08 17 6 0.01 0.04 0.07 -0.18 -0.10 -0.07 -0.06 0.17 0.08 18 6 -0.04 -0.05 -0.06 0.19 0.09 0.01 -0.04 -0.04 0.03 19 8 0.05 -0.01 0.06 -0.13 0.06 -0.08 -0.04 -0.19 -0.05 20 6 0.04 -0.05 0.06 -0.19 0.09 -0.01 -0.04 0.04 0.03 21 8 -0.05 -0.01 -0.06 0.13 0.06 0.08 -0.04 0.19 -0.05 22 1 -0.04 -0.17 -0.16 0.38 0.26 0.05 -0.03 0.09 0.14 23 1 0.04 -0.17 0.16 -0.38 0.26 -0.05 -0.03 -0.09 0.14 16 17 18 A A A Frequencies -- 619.0612 711.7394 715.2027 Red. masses -- 8.1054 6.8217 9.0532 Frc consts -- 1.8302 2.0360 2.7284 IR Inten -- 4.6389 13.9151 35.1674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 2 6 -0.01 -0.23 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 3 6 -0.06 -0.01 -0.14 0.02 0.00 0.02 0.02 0.02 -0.02 4 6 -0.06 0.01 -0.14 0.02 0.00 0.02 -0.02 0.02 0.02 5 1 -0.03 0.24 0.07 0.00 -0.03 -0.01 0.13 -0.04 -0.11 6 1 -0.03 -0.24 0.07 0.00 0.03 -0.01 -0.13 -0.04 0.11 7 1 -0.06 0.15 -0.04 -0.06 -0.04 0.05 0.05 0.03 -0.04 8 1 -0.06 -0.15 -0.04 -0.06 0.04 0.05 -0.05 0.03 0.04 9 6 0.11 0.04 0.08 0.01 -0.01 0.00 0.01 0.00 0.01 10 1 -0.02 -0.04 0.04 -0.01 0.01 0.01 0.03 0.02 0.03 11 1 0.07 -0.07 0.10 0.02 -0.02 0.03 0.00 0.00 0.01 12 6 0.11 -0.04 0.08 0.01 0.01 0.00 -0.01 0.00 -0.01 13 1 0.07 0.07 0.10 0.02 0.02 0.03 0.00 0.00 -0.01 14 1 -0.02 0.04 0.04 -0.01 -0.01 0.01 -0.03 0.02 -0.03 15 8 -0.17 0.00 -0.09 0.07 0.00 -0.21 0.00 0.18 0.00 16 6 0.00 0.26 -0.05 -0.29 0.09 0.32 -0.01 0.03 0.37 17 6 0.00 -0.26 -0.05 -0.29 -0.09 0.32 0.01 0.03 -0.37 18 6 -0.03 0.03 0.07 0.06 0.00 -0.09 0.18 -0.34 0.05 19 8 0.09 0.27 0.06 0.09 0.04 -0.07 0.13 0.15 -0.01 20 6 -0.03 -0.03 0.07 0.06 0.00 -0.09 -0.18 -0.34 -0.05 21 8 0.09 -0.27 0.06 0.09 -0.04 -0.07 -0.13 0.15 0.01 22 1 -0.27 -0.16 0.03 0.40 -0.02 -0.28 0.13 -0.29 0.12 23 1 -0.27 0.16 0.03 0.40 0.02 -0.28 -0.13 -0.29 -0.12 19 20 21 A A A Frequencies -- 739.4688 761.9881 828.6871 Red. masses -- 7.1593 1.1728 1.4279 Frc consts -- 2.3065 0.4012 0.5777 IR Inten -- 14.0554 24.9222 35.9503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 0.01 -0.03 0.00 0.02 0.08 0.02 2 6 0.03 0.01 -0.03 0.01 0.03 0.00 0.02 -0.08 0.02 3 6 -0.01 0.03 -0.02 -0.06 -0.01 0.02 -0.01 0.00 0.03 4 6 0.01 0.03 0.02 -0.06 0.01 0.02 -0.01 0.00 0.03 5 1 0.01 0.00 -0.03 0.39 -0.11 -0.25 0.17 0.06 0.00 6 1 -0.01 0.00 0.03 0.39 0.11 -0.25 0.17 -0.06 0.00 7 1 -0.06 0.01 0.00 0.40 0.05 -0.22 0.14 0.08 -0.01 8 1 0.06 0.01 0.00 0.40 -0.05 -0.22 0.14 -0.08 -0.01 9 6 -0.03 0.00 0.01 0.01 0.02 0.00 -0.07 0.07 0.01 10 1 0.07 -0.01 0.01 0.02 0.01 0.00 0.23 -0.13 -0.05 11 1 -0.08 -0.01 -0.10 0.00 0.00 -0.01 -0.13 0.22 -0.28 12 6 0.03 0.00 -0.01 0.01 -0.02 0.00 -0.07 -0.07 0.01 13 1 0.08 -0.01 0.10 0.00 0.00 -0.01 -0.13 -0.22 -0.28 14 1 -0.07 -0.01 -0.01 0.02 -0.01 0.00 0.23 0.13 -0.05 15 8 0.00 0.10 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 16 6 0.35 -0.05 -0.20 -0.02 0.01 0.01 0.01 0.00 -0.02 17 6 -0.35 -0.05 0.20 -0.02 -0.01 0.01 0.01 0.00 -0.02 18 6 -0.09 -0.15 0.23 0.01 -0.02 0.01 -0.02 0.02 0.00 19 8 -0.03 0.08 0.09 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.09 -0.15 -0.23 0.01 0.02 0.01 -0.02 -0.02 0.00 21 8 0.03 0.08 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.27 -0.17 0.31 -0.19 0.01 0.14 0.35 -0.08 -0.28 23 1 0.27 -0.17 -0.31 -0.19 -0.01 0.14 0.35 0.08 -0.28 22 23 24 A A A Frequencies -- 835.7884 840.8138 872.1416 Red. masses -- 9.0199 2.3139 7.4765 Frc consts -- 3.7123 0.9638 3.3506 IR Inten -- 129.4175 2.4020 4.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.05 0.08 0.04 0.01 0.00 0.00 2 6 -0.01 0.03 -0.01 0.05 -0.08 0.04 0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 -0.01 0.06 -0.01 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.01 0.06 -0.01 0.00 0.00 5 1 -0.14 0.06 0.13 0.19 0.07 0.12 0.01 -0.01 -0.01 6 1 0.14 0.06 -0.13 0.19 -0.07 0.12 0.01 0.00 0.00 7 1 0.04 -0.03 -0.04 -0.04 0.00 0.12 0.03 0.02 -0.02 8 1 -0.04 -0.03 0.04 -0.04 0.00 0.12 0.04 -0.02 -0.02 9 6 0.00 -0.01 0.00 -0.07 0.14 -0.14 0.02 -0.01 0.01 10 1 0.01 -0.03 0.00 -0.35 0.40 -0.06 0.07 -0.05 0.00 11 1 -0.02 -0.04 -0.02 -0.02 -0.12 0.21 -0.01 0.01 -0.06 12 6 0.00 -0.01 0.00 -0.07 -0.14 -0.14 0.02 0.01 0.01 13 1 0.02 -0.04 0.02 -0.02 0.12 0.21 0.00 -0.01 -0.06 14 1 -0.01 -0.03 0.00 -0.35 -0.40 -0.06 0.06 0.05 0.00 15 8 0.00 0.60 0.00 0.01 0.00 0.00 0.34 0.00 0.29 16 6 0.02 -0.22 0.04 -0.01 0.00 0.01 -0.04 0.08 0.02 17 6 -0.02 -0.22 -0.04 -0.01 0.00 0.01 -0.04 -0.08 0.02 18 6 0.02 0.09 -0.01 0.00 -0.01 -0.01 -0.27 0.02 -0.25 19 8 -0.02 -0.21 0.01 0.00 0.00 0.00 0.07 0.06 0.04 20 6 -0.02 0.09 0.01 0.00 0.01 -0.01 -0.27 -0.02 -0.25 21 8 0.02 -0.21 -0.01 0.00 0.00 0.00 0.07 -0.06 0.04 22 1 0.36 0.14 -0.13 -0.12 0.02 0.08 -0.45 0.16 -0.07 23 1 -0.36 0.14 0.13 -0.12 -0.02 0.08 -0.45 -0.16 -0.07 25 26 27 A A A Frequencies -- 872.3698 878.8764 918.7016 Red. masses -- 1.5350 1.2492 2.1331 Frc consts -- 0.6883 0.5685 1.0608 IR Inten -- 4.6984 30.1110 2.1451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.02 -0.04 -0.01 0.01 0.08 0.11 0.01 2 6 -0.02 0.07 0.02 -0.04 0.01 0.01 -0.08 0.11 -0.01 3 6 -0.04 -0.04 0.09 -0.04 0.01 0.02 -0.03 -0.03 -0.06 4 6 0.04 -0.04 -0.09 -0.04 -0.01 0.02 0.03 -0.03 0.06 5 1 -0.46 0.17 0.34 -0.11 0.00 0.04 0.09 0.12 0.11 6 1 0.46 0.17 -0.34 -0.11 0.00 0.04 -0.09 0.12 -0.11 7 1 0.23 0.02 -0.04 0.28 0.03 -0.16 0.00 -0.22 -0.21 8 1 -0.23 0.02 0.04 0.28 -0.03 -0.16 0.00 -0.22 0.21 9 6 0.07 -0.02 0.00 0.06 -0.02 -0.02 -0.12 -0.03 -0.08 10 1 -0.11 -0.01 -0.01 -0.16 0.19 0.05 -0.13 -0.21 -0.14 11 1 0.14 -0.02 0.16 0.06 -0.24 0.20 -0.19 -0.16 -0.14 12 6 -0.07 -0.02 0.00 0.06 0.02 -0.02 0.12 -0.03 0.08 13 1 -0.14 -0.02 -0.16 0.06 0.24 0.20 0.19 -0.16 0.14 14 1 0.11 -0.01 0.01 -0.16 -0.19 0.05 0.13 -0.21 0.14 15 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 16 6 0.01 0.01 0.00 0.02 0.00 -0.02 0.02 0.00 0.03 17 6 -0.01 0.01 0.00 0.02 0.00 -0.02 -0.02 0.00 -0.03 18 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.05 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 20 6 0.01 -0.03 -0.01 -0.03 -0.02 0.01 0.05 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 22 1 0.00 -0.05 -0.01 0.33 -0.11 -0.29 0.25 -0.14 -0.28 23 1 0.00 -0.05 0.01 0.33 0.11 -0.29 -0.25 -0.14 0.28 28 29 30 A A A Frequencies -- 952.4113 1005.7241 1007.5439 Red. masses -- 1.4344 1.3054 1.8992 Frc consts -- 0.7666 0.7779 1.1359 IR Inten -- 0.1464 7.1021 6.4994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.01 0.07 -0.03 -0.01 -0.01 0.10 0.00 2 6 0.03 -0.08 0.01 0.07 0.03 -0.01 0.01 0.10 0.00 3 6 -0.01 0.03 -0.01 -0.06 0.03 -0.01 0.14 -0.04 0.02 4 6 0.01 0.03 0.01 -0.06 -0.03 -0.01 -0.14 -0.04 -0.02 5 1 -0.22 -0.05 0.02 -0.33 0.07 0.42 0.12 0.08 0.00 6 1 0.22 -0.05 -0.02 -0.33 -0.07 0.42 -0.12 0.08 0.00 7 1 -0.03 0.08 0.04 0.27 0.10 -0.16 -0.49 -0.12 0.36 8 1 0.03 0.08 -0.04 0.27 -0.11 -0.16 0.49 -0.12 -0.36 9 6 0.01 0.03 0.05 -0.01 0.04 0.00 0.08 -0.04 0.02 10 1 0.19 0.10 0.09 0.02 -0.01 -0.02 -0.03 -0.04 0.02 11 1 -0.02 0.09 -0.07 0.04 0.17 0.01 0.09 -0.07 0.08 12 6 -0.01 0.03 -0.05 -0.01 -0.04 0.00 -0.08 -0.04 -0.02 13 1 0.02 0.09 0.07 0.04 -0.17 0.01 -0.09 -0.07 -0.08 14 1 -0.19 0.10 -0.09 0.02 0.01 -0.02 0.03 -0.04 -0.02 15 8 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 0.00 0.03 0.00 0.00 0.02 0.01 0.00 0.00 17 6 -0.03 0.00 -0.03 0.00 0.00 0.02 -0.01 0.00 0.00 18 6 -0.07 0.01 0.01 0.02 0.02 -0.02 -0.03 0.00 0.02 19 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.07 0.01 -0.01 0.02 -0.02 -0.02 0.03 0.00 -0.02 21 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.40 -0.18 -0.40 -0.05 0.18 0.14 0.12 -0.07 -0.12 23 1 -0.40 -0.18 0.40 -0.05 -0.18 0.14 -0.12 -0.07 0.12 31 32 33 A A A Frequencies -- 1032.2927 1044.6427 1071.7446 Red. masses -- 2.8048 1.6354 1.4159 Frc consts -- 1.7610 1.0515 0.9582 IR Inten -- 2.9671 1.2315 17.9630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.05 -0.03 0.07 0.01 -0.04 0.00 0.00 2 6 -0.06 0.14 0.05 0.03 0.07 -0.01 -0.04 0.00 0.00 3 6 0.00 0.10 -0.13 -0.01 -0.05 0.10 0.01 0.01 0.00 4 6 0.00 -0.10 -0.13 0.01 -0.05 -0.10 0.01 -0.01 0.00 5 1 0.27 -0.19 0.21 0.40 -0.01 -0.24 0.13 -0.03 -0.10 6 1 0.27 0.19 0.21 -0.40 -0.01 0.24 0.13 0.03 -0.10 7 1 -0.27 0.05 -0.02 0.41 0.04 -0.10 -0.05 0.00 0.03 8 1 -0.27 -0.05 -0.02 -0.41 0.04 0.10 -0.05 0.00 0.03 9 6 0.04 0.16 0.05 0.02 -0.03 0.09 0.01 0.01 0.01 10 1 0.19 0.30 0.12 0.18 -0.04 0.09 0.03 0.06 0.03 11 1 0.02 0.12 0.02 -0.05 -0.03 -0.11 -0.03 -0.09 -0.01 12 6 0.04 -0.16 0.05 -0.02 -0.03 -0.09 0.01 -0.01 0.01 13 1 0.02 -0.12 0.02 0.05 -0.03 0.11 -0.03 0.09 -0.01 14 1 0.19 -0.30 0.12 -0.18 -0.04 -0.09 0.03 -0.06 0.03 15 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 16 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.06 -0.03 0.03 17 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.06 0.03 0.03 18 6 -0.01 -0.02 0.01 -0.03 0.01 0.00 -0.04 0.07 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 6 -0.01 0.02 0.01 0.03 0.01 0.00 -0.04 -0.07 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.05 -0.14 -0.12 0.06 -0.04 -0.09 0.27 0.57 0.20 23 1 0.05 0.14 -0.12 -0.06 -0.04 0.09 0.27 -0.57 0.20 34 35 36 A A A Frequencies -- 1075.8764 1088.8202 1129.6190 Red. masses -- 1.8556 2.3535 1.9223 Frc consts -- 1.2655 1.6439 1.4452 IR Inten -- 23.6314 11.8240 1.1258 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.03 0.07 0.01 -0.04 -0.04 0.00 -0.08 2 6 -0.07 0.01 0.03 -0.07 0.01 0.04 -0.04 0.00 -0.08 3 6 0.04 0.00 0.01 0.04 -0.01 0.02 0.01 -0.10 0.06 4 6 -0.04 0.00 -0.01 -0.04 -0.01 -0.02 0.01 0.10 0.06 5 1 -0.18 0.06 0.14 -0.17 0.06 0.13 -0.29 0.03 -0.22 6 1 0.18 0.06 -0.14 0.17 0.06 -0.13 -0.29 -0.03 -0.22 7 1 -0.07 0.00 0.08 -0.03 -0.01 0.06 -0.03 -0.46 -0.15 8 1 0.07 0.00 -0.08 0.03 -0.01 -0.06 -0.03 0.46 -0.15 9 6 -0.05 0.00 0.09 -0.07 -0.01 0.09 0.05 0.13 0.04 10 1 0.25 -0.10 0.07 0.27 -0.10 0.08 0.10 0.13 0.04 11 1 -0.16 0.06 -0.24 -0.18 0.05 -0.24 0.09 0.24 0.05 12 6 0.05 0.00 -0.09 0.07 -0.01 -0.09 0.05 -0.13 0.04 13 1 0.16 0.06 0.24 0.18 0.05 0.24 0.09 -0.24 0.05 14 1 -0.25 -0.10 -0.07 -0.27 -0.10 -0.08 0.10 -0.13 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.04 0.07 -0.08 0.06 -0.09 0.00 0.00 0.00 17 6 -0.05 -0.04 -0.07 0.08 0.06 0.09 0.00 0.00 0.00 18 6 -0.03 0.03 -0.10 0.09 -0.05 0.09 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 20 6 0.03 0.03 0.10 -0.09 -0.05 -0.09 0.00 0.00 0.00 21 8 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 22 1 -0.47 -0.08 0.05 0.35 0.22 0.18 -0.02 0.00 0.01 23 1 0.47 -0.08 -0.05 -0.35 0.22 -0.18 -0.02 0.00 0.01 37 38 39 A A A Frequencies -- 1207.7402 1215.3344 1221.7603 Red. masses -- 1.2053 2.2878 1.3395 Frc consts -- 1.0358 1.9910 1.1781 IR Inten -- 1.5246 159.2202 68.1055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.06 0.01 0.00 0.02 0.01 0.00 -0.01 2 6 0.03 0.04 0.06 0.01 0.00 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.00 4 6 0.01 -0.04 0.03 -0.01 0.02 -0.01 0.00 -0.01 0.00 5 1 -0.29 0.05 -0.47 0.19 -0.02 0.27 -0.25 0.02 -0.28 6 1 0.29 0.05 0.47 0.19 0.02 0.27 -0.25 -0.02 -0.27 7 1 -0.07 -0.35 -0.21 -0.06 -0.34 -0.20 0.07 0.34 0.19 8 1 0.07 -0.35 0.21 -0.06 0.34 -0.20 0.07 -0.34 0.19 9 6 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 10 1 0.03 0.05 0.03 -0.13 -0.23 -0.10 0.18 0.30 0.13 11 1 0.04 0.11 0.01 0.03 0.01 0.02 -0.06 -0.04 -0.06 12 6 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 13 1 -0.04 0.11 -0.01 0.03 -0.01 0.02 -0.06 0.04 -0.06 14 1 -0.03 0.05 -0.03 -0.13 0.23 -0.10 0.18 -0.30 0.13 15 8 0.00 0.00 0.00 -0.07 0.00 -0.06 -0.03 0.00 -0.03 16 6 0.00 0.00 0.00 0.13 -0.07 0.12 0.07 -0.04 0.07 17 6 0.00 0.00 0.00 0.13 0.07 0.12 0.07 0.04 0.07 18 6 0.01 0.00 0.00 -0.07 -0.05 -0.05 -0.02 -0.02 -0.03 19 8 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.01 0.02 -0.01 20 6 -0.01 0.00 0.00 -0.07 0.05 -0.05 -0.02 0.02 -0.03 21 8 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 22 1 -0.03 0.01 0.03 -0.13 -0.22 -0.17 -0.15 -0.15 -0.07 23 1 0.03 0.01 -0.03 -0.13 0.22 -0.17 -0.15 0.15 -0.07 40 41 42 A A A Frequencies -- 1256.1363 1303.9461 1316.6788 Red. masses -- 1.1111 1.0882 1.8150 Frc consts -- 1.0330 1.0902 1.8539 IR Inten -- 0.4903 1.1329 8.8836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.02 0.00 0.02 -0.07 -0.01 -0.08 2 6 -0.03 0.01 0.03 0.02 0.00 -0.02 -0.07 0.01 -0.08 3 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.06 0.06 4 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.03 -0.06 0.06 5 1 -0.02 -0.03 -0.16 0.03 -0.01 0.02 -0.03 -0.01 0.04 6 1 -0.02 0.03 -0.16 -0.03 -0.01 -0.02 -0.03 0.01 0.04 7 1 0.03 0.21 0.12 0.00 0.03 0.02 0.06 0.20 0.15 8 1 0.03 -0.21 0.12 0.00 0.03 -0.02 0.06 -0.20 0.15 9 6 0.02 0.01 -0.04 -0.03 0.00 0.04 0.06 0.10 0.03 10 1 -0.16 -0.19 -0.12 -0.12 -0.44 -0.13 -0.23 -0.41 -0.18 11 1 0.28 0.44 0.24 0.17 0.48 0.12 -0.15 -0.28 -0.12 12 6 0.02 -0.01 -0.04 0.03 0.00 -0.04 0.06 -0.10 0.03 13 1 0.28 -0.44 0.24 -0.17 0.48 -0.12 -0.15 0.28 -0.12 14 1 -0.16 0.19 -0.12 0.12 -0.44 0.13 -0.23 0.41 -0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 18 6 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.04 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.01 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.05 0.01 -0.02 0.01 -0.04 -0.03 -0.14 -0.08 -0.02 23 1 0.05 -0.01 -0.02 -0.01 -0.04 0.03 -0.14 0.08 -0.02 43 44 45 A A A Frequencies -- 1351.2995 1400.4811 1420.6575 Red. masses -- 1.6839 1.4080 1.4475 Frc consts -- 1.8117 1.6271 1.7213 IR Inten -- 0.3965 2.4731 1.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.02 0.00 0.07 0.02 0.09 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.07 0.02 -0.09 3 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.06 -0.01 4 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.06 0.01 5 1 -0.02 0.00 -0.01 0.11 0.02 0.14 -0.24 0.04 -0.39 6 1 0.02 0.00 0.01 -0.11 0.02 -0.14 0.24 0.04 0.39 7 1 0.01 0.01 0.01 -0.02 -0.11 -0.05 0.08 0.42 0.27 8 1 -0.01 0.01 -0.01 0.02 -0.11 0.05 -0.08 0.42 -0.27 9 6 -0.01 0.00 -0.01 -0.07 -0.09 -0.05 -0.04 -0.01 -0.04 10 1 0.02 0.06 0.02 0.23 0.41 0.16 0.05 0.08 0.00 11 1 -0.01 -0.01 -0.01 0.18 0.37 0.15 0.02 0.06 0.06 12 6 0.01 0.00 0.01 0.07 -0.09 0.05 0.04 -0.01 0.04 13 1 0.01 -0.01 0.01 -0.18 0.37 -0.15 -0.02 0.06 -0.06 14 1 -0.02 0.06 -0.02 -0.23 0.41 -0.16 -0.05 0.08 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.11 0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 19 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.11 0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 21 8 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.26 -0.59 -0.23 0.01 0.02 0.01 0.02 0.02 0.00 23 1 0.26 -0.59 0.23 -0.01 0.02 -0.01 -0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1430.3081 1489.6398 1535.0766 Red. masses -- 3.0086 1.8712 1.1624 Frc consts -- 3.6264 2.4464 1.6139 IR Inten -- 27.3402 7.0213 8.0723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.03 0.08 -0.02 0.13 0.01 -0.01 0.03 2 6 -0.05 -0.05 -0.03 0.08 0.02 0.13 -0.01 -0.01 -0.03 3 6 0.01 0.06 0.03 -0.02 0.05 -0.05 0.01 0.02 0.04 4 6 0.01 -0.06 0.03 -0.02 -0.05 -0.05 -0.01 0.02 -0.04 5 1 0.19 0.02 0.08 -0.28 -0.02 -0.44 -0.03 -0.02 -0.04 6 1 0.19 -0.02 0.08 -0.28 0.02 -0.44 0.03 -0.02 0.04 7 1 -0.01 -0.11 -0.08 -0.07 -0.18 -0.20 -0.01 -0.12 -0.04 8 1 -0.01 0.11 -0.08 -0.07 0.18 -0.20 0.01 -0.12 0.04 9 6 0.00 -0.06 -0.01 -0.01 0.05 -0.02 -0.03 0.04 -0.03 10 1 0.08 0.21 0.10 -0.09 -0.21 -0.12 0.43 -0.23 -0.07 11 1 0.13 0.24 0.06 -0.08 -0.16 -0.01 0.07 -0.24 0.41 12 6 0.00 0.06 -0.01 -0.01 -0.05 -0.02 0.03 0.04 0.03 13 1 0.13 -0.24 0.06 -0.08 0.16 -0.01 -0.07 -0.24 -0.41 14 1 0.08 -0.21 0.10 -0.09 0.21 -0.12 -0.43 -0.23 0.07 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.01 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 18 6 0.05 0.27 0.00 0.01 0.08 0.00 0.00 0.00 0.00 19 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.05 -0.27 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.36 -0.18 -0.19 -0.04 -0.03 -0.07 -0.01 0.00 0.00 23 1 -0.36 0.18 -0.19 -0.04 0.03 -0.07 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.8327 1566.5742 1585.5802 Red. masses -- 1.9154 1.5899 2.7568 Frc consts -- 2.6968 2.2990 4.0835 IR Inten -- 15.2973 3.2998 10.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.02 0.05 -0.03 0.08 -0.07 0.16 2 6 0.00 -0.05 -0.02 -0.02 -0.05 -0.03 -0.08 -0.07 -0.16 3 6 0.01 0.17 0.05 0.01 0.13 0.04 0.07 0.10 0.17 4 6 0.01 -0.17 0.05 0.01 -0.13 0.04 -0.07 0.10 -0.17 5 1 -0.04 0.05 -0.13 -0.01 0.05 -0.05 -0.15 -0.08 -0.19 6 1 -0.04 -0.05 -0.13 -0.01 -0.05 -0.05 0.15 -0.08 0.19 7 1 -0.04 -0.18 -0.17 -0.02 -0.12 -0.11 -0.01 -0.42 -0.11 8 1 -0.04 0.18 -0.17 -0.02 0.12 -0.11 0.01 -0.42 0.11 9 6 0.03 -0.04 0.02 -0.04 0.01 -0.03 0.00 0.00 -0.01 10 1 -0.36 0.22 0.07 0.46 -0.13 -0.02 -0.32 0.04 -0.03 11 1 -0.05 0.24 -0.35 0.10 -0.16 0.41 -0.06 0.09 -0.22 12 6 0.03 0.04 0.02 -0.04 -0.01 -0.03 0.00 0.00 0.01 13 1 -0.05 -0.24 -0.35 0.10 0.16 0.41 0.06 0.09 0.22 14 1 -0.36 -0.22 0.07 0.46 0.13 -0.02 0.32 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.07 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 19 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.07 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.05 0.03 0.07 0.00 0.01 0.05 0.03 0.00 -0.02 23 1 0.05 -0.03 0.07 0.00 -0.01 0.05 -0.03 0.00 0.02 52 53 54 A A A Frequencies -- 1764.1670 1828.6106 3030.1539 Red. masses -- 12.4880 12.2980 1.0681 Frc consts -- 22.8993 24.2285 5.7782 IR Inten -- 504.0573 260.1361 17.8263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.05 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.01 0.00 6 1 -0.05 -0.01 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 10 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 -0.19 11 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 13 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 -0.25 14 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 0.19 15 8 0.00 0.01 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.26 0.49 0.16 0.23 0.53 0.13 0.00 0.00 0.00 17 6 -0.26 0.49 -0.16 0.23 -0.53 0.13 0.00 0.00 0.00 18 6 -0.04 -0.07 -0.04 -0.05 -0.06 -0.03 0.00 0.00 0.00 19 8 -0.13 -0.33 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 20 6 0.04 -0.07 0.04 -0.05 0.06 -0.03 0.00 0.00 0.00 21 8 0.13 -0.33 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 22 1 0.05 0.13 0.06 0.07 0.14 0.03 0.00 0.00 0.00 23 1 -0.05 0.13 -0.06 0.07 -0.14 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.5269 3078.1422 3098.6102 Red. masses -- 1.0654 1.0932 1.0963 Frc consts -- 5.8300 6.1027 6.2019 IR Inten -- 34.5630 9.0774 30.4669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 6 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.03 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 10 1 -0.04 -0.08 0.25 -0.05 -0.24 0.63 -0.05 -0.23 0.61 11 1 0.57 -0.20 -0.25 -0.17 0.07 0.05 -0.23 0.09 0.08 12 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 13 1 0.57 0.20 -0.25 0.17 0.07 -0.05 -0.23 -0.09 0.08 14 1 -0.04 0.08 0.25 0.05 -0.24 -0.63 -0.05 0.23 0.61 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3193.2038 3196.6722 3212.0063 Red. masses -- 1.0867 1.0888 1.0918 Frc consts -- 6.5288 6.5556 6.6363 IR Inten -- 3.3021 0.6311 7.4065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 3 6 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 4 6 0.01 0.02 0.02 0.01 0.01 0.01 0.02 0.02 0.04 5 1 0.09 0.60 -0.04 0.10 0.65 -0.05 -0.05 -0.35 0.03 6 1 -0.09 0.60 0.04 0.10 -0.66 -0.05 0.05 -0.35 -0.03 7 1 0.16 -0.18 0.27 -0.11 0.12 -0.17 0.28 -0.30 0.45 8 1 -0.17 -0.18 -0.27 -0.11 -0.12 -0.17 -0.28 -0.30 -0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 61 62 63 A A A Frequencies -- 3227.3655 3267.0347 3283.7735 Red. masses -- 1.0984 1.0897 1.0994 Frc consts -- 6.7407 6.8530 6.9847 IR Inten -- 5.6036 0.3385 0.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.23 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 6 1 0.03 -0.23 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 7 1 0.30 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.02 -0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.03 0.04 0.02 0.04 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.26 -0.41 0.51 -0.26 0.42 -0.50 23 1 0.00 0.00 0.00 -0.26 -0.41 -0.51 -0.26 -0.42 -0.51 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1505.642982129.664172820.36526 X 0.99985 0.00000 0.01736 Y 0.00000 1.00000 0.00000 Z -0.01736 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05753 0.04067 0.03071 Rotational constants (GHZ): 1.19865 0.84743 0.63990 1 imaginary frequencies ignored. Zero-point vibrational energy 476539.7 (Joules/Mol) 113.89573 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.91 173.74 185.19 228.76 251.38 (Kelvin) 304.77 352.56 530.11 571.41 608.64 795.16 805.11 852.78 862.34 890.69 1024.03 1029.02 1063.93 1096.33 1192.29 1202.51 1209.74 1254.82 1255.14 1264.51 1321.81 1370.31 1447.01 1449.63 1485.24 1503.01 1542.00 1547.94 1566.57 1625.27 1737.67 1748.59 1757.84 1807.30 1876.09 1894.40 1944.22 2014.98 2044.01 2057.89 2143.26 2208.63 2224.11 2253.95 2281.29 2538.24 2630.96 4359.71 4384.71 4428.75 4458.20 4594.30 4599.29 4621.35 4643.45 4700.53 4724.61 Zero-point correction= 0.181504 (Hartree/Particle) Thermal correction to Energy= 0.191835 Thermal correction to Enthalpy= 0.192780 Thermal correction to Gibbs Free Energy= 0.145335 Sum of electronic and zero-point Energies= -612.313973 Sum of electronic and thermal Energies= -612.303642 Sum of electronic and thermal Enthalpies= -612.302698 Sum of electronic and thermal Free Energies= -612.350143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.379 40.695 99.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.582 Vibrational 118.601 34.733 27.837 Vibration 1 0.597 1.973 4.444 Vibration 2 0.609 1.932 3.088 Vibration 3 0.611 1.925 2.965 Vibration 4 0.621 1.893 2.562 Vibration 5 0.627 1.874 2.384 Vibration 6 0.643 1.823 2.028 Vibration 7 0.660 1.771 1.766 Vibration 8 0.741 1.537 1.086 Vibration 9 0.764 1.476 0.973 Vibration 10 0.785 1.420 0.882 Vibration 11 0.908 1.134 0.539 Vibration 12 0.915 1.119 0.525 Vibration 13 0.950 1.047 0.462 Vibration 14 0.957 1.033 0.451 Vibration 15 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.141525D-66 -66.849168 -153.925898 Total V=0 0.433394D+17 16.636883 38.307838 Vib (Bot) 0.140767D-80 -80.851499 -186.167457 Vib (Bot) 1 0.341850D+01 0.533836 1.229203 Vib (Bot) 2 0.169205D+01 0.228414 0.525943 Vib (Bot) 3 0.158436D+01 0.199854 0.460181 Vib (Bot) 4 0.127188D+01 0.104446 0.240497 Vib (Bot) 5 0.115166D+01 0.061325 0.141205 Vib (Bot) 6 0.936947D+00 -0.028285 -0.065129 Vib (Bot) 7 0.798335D+00 -0.097815 -0.225227 Vib (Bot) 8 0.494651D+00 -0.305701 -0.703902 Vib (Bot) 9 0.449723D+00 -0.347055 -0.799124 Vib (Bot) 10 0.414119D+00 -0.382875 -0.881603 Vib (Bot) 11 0.283227D+00 -0.547865 -1.261507 Vib (Bot) 12 0.277862D+00 -0.556172 -1.280632 Vib (Bot) 13 0.253813D+00 -0.595486 -1.371158 Vib (Bot) 14 0.249297D+00 -0.603284 -1.389112 Vib (Bot) 15 0.236464D+00 -0.626235 -1.441960 Vib (V=0) 0.431074D+03 2.634551 6.066279 Vib (V=0) 1 0.395488D+01 0.597133 1.374949 Vib (V=0) 2 0.226438D+01 0.354950 0.817302 Vib (V=0) 3 0.216138D+01 0.334732 0.770749 Vib (V=0) 4 0.186663D+01 0.271059 0.624135 Vib (V=0) 5 0.175552D+01 0.244405 0.562763 Vib (V=0) 6 0.156201D+01 0.193684 0.445975 Vib (V=0) 7 0.144199D+01 0.158961 0.366022 Vib (V=0) 8 0.120333D+01 0.080387 0.185097 Vib (V=0) 9 0.117250D+01 0.069111 0.159134 Vib (V=0) 10 0.114923D+01 0.060405 0.139089 Vib (V=0) 11 0.107465D+01 0.031265 0.071991 Vib (V=0) 12 0.107202D+01 0.030203 0.069545 Vib (V=0) 13 0.106073D+01 0.025606 0.058960 Vib (V=0) 14 0.105870D+01 0.024774 0.057044 Vib (V=0) 15 0.105310D+01 0.022468 0.051734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.107650D+07 6.032016 13.889229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000170 0.000001395 -0.000002833 2 6 0.000001203 -0.000000227 -0.000002789 3 6 -0.000008185 -0.000004805 -0.000003548 4 6 -0.000007228 0.000004383 -0.000002948 5 1 -0.000000813 -0.000002187 -0.000002363 6 1 -0.000000473 0.000001368 -0.000002514 7 1 -0.000009127 0.000000323 0.000001156 8 1 -0.000009048 -0.000000143 0.000000981 9 6 0.000001791 0.000001100 -0.000007205 10 1 0.000006513 -0.000000159 -0.000009701 11 1 -0.000000094 -0.000000769 -0.000009669 12 6 0.000002768 0.000000228 -0.000006746 13 1 -0.000000179 0.000000973 -0.000009847 14 1 0.000006717 -0.000001581 -0.000010676 15 8 -0.000004082 -0.000001001 0.000004810 16 6 -0.000004119 0.000001689 0.000007387 17 6 -0.000004168 -0.000001234 0.000008208 18 6 0.000006802 -0.000024363 0.000009869 19 8 0.000001467 0.000005387 0.000010605 20 6 0.000004412 0.000025205 0.000009922 21 8 0.000001726 -0.000005315 0.000010727 22 1 0.000007441 0.000001000 0.000003902 23 1 0.000006847 -0.000001265 0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025205 RMS 0.000006704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010971 RMS 0.000001027 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 --- -0.00851 0.00034 0.00099 0.00160 0.00262 Eigenvalues --- 0.00319 0.00527 0.00559 0.00597 0.00601 Eigenvalues --- 0.00768 0.00809 0.00986 0.01017 0.01149 Eigenvalues --- 0.01166 0.01299 0.01505 0.01627 0.01806 Eigenvalues --- 0.01864 0.02097 0.02136 0.02270 0.02356 Eigenvalues --- 0.02633 0.03012 0.03404 0.03600 0.03708 Eigenvalues --- 0.04594 0.04658 0.05293 0.06016 0.06342 Eigenvalues --- 0.06570 0.07156 0.07408 0.07825 0.09805 Eigenvalues --- 0.10934 0.12779 0.13417 0.16264 0.18772 Eigenvalues --- 0.19238 0.23112 0.23596 0.24909 0.25149 Eigenvalues --- 0.25411 0.26004 0.26012 0.27058 0.29124 Eigenvalues --- 0.30289 0.32749 0.33089 0.36412 0.36492 Eigenvalues --- 0.40777 0.80037 0.81002 Eigenvectors required to have negative eigenvalues: R5 R11 R21 R23 R6 1 0.30796 0.30794 0.21272 0.21272 0.15801 R12 R10 R4 R27 R32 1 0.15800 0.15264 0.15264 0.13984 0.13984 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 0.00000 0.00000 -0.00001 -0.00001 2.64101 R2 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R3 2.87160 0.00000 0.00000 0.00000 0.00000 2.87160 R4 5.41564 0.00000 0.00000 0.00011 0.00011 5.41575 R5 4.28345 0.00000 0.00000 0.00005 0.00005 4.28350 R6 4.73081 0.00000 0.00000 -0.00009 -0.00009 4.73072 R7 2.64102 0.00000 0.00000 -0.00001 -0.00001 2.64101 R8 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R9 2.87160 0.00000 0.00000 0.00000 0.00000 2.87160 R10 5.41579 0.00000 0.00000 -0.00004 -0.00004 5.41575 R11 4.28355 0.00000 0.00000 -0.00005 -0.00005 4.28350 R12 4.73085 0.00000 0.00000 -0.00013 -0.00013 4.73072 R13 2.65395 0.00000 0.00000 0.00002 0.00002 2.65397 R14 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R15 5.64551 0.00000 0.00000 0.00004 0.00004 5.64555 R16 5.36350 0.00000 0.00000 -0.00004 -0.00004 5.36347 R17 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R18 5.64549 0.00000 0.00000 0.00007 0.00007 5.64555 R19 5.36348 0.00000 0.00000 -0.00001 -0.00001 5.36347 R20 5.63094 0.00000 0.00000 0.00010 0.00010 5.63104 R21 5.01117 0.00000 0.00000 0.00002 0.00002 5.01119 R22 5.63118 0.00000 0.00000 -0.00014 -0.00014 5.63104 R23 5.01127 0.00000 0.00000 -0.00008 -0.00008 5.01118 R24 2.06967 0.00000 0.00000 0.00001 0.00001 2.06968 R25 2.07650 0.00000 0.00000 0.00000 0.00000 2.07651 R26 2.95347 0.00000 0.00000 0.00001 0.00001 2.95348 R27 5.33974 0.00000 0.00000 -0.00001 -0.00001 5.33973 R28 5.22409 0.00000 0.00000 -0.00011 -0.00011 5.22398 R29 5.30075 0.00000 0.00000 -0.00003 -0.00003 5.30072 R30 2.07650 0.00000 0.00000 0.00000 0.00000 2.07651 R31 2.06967 0.00000 0.00000 0.00001 0.00001 2.06968 R32 5.33980 0.00000 0.00000 -0.00007 -0.00007 5.33973 R33 5.22417 0.00000 0.00000 -0.00019 -0.00019 5.22398 R34 5.30074 0.00000 0.00000 -0.00002 -0.00002 5.30072 R35 2.71018 0.00000 0.00000 0.00001 0.00001 2.71019 R36 2.71019 0.00000 0.00000 0.00000 0.00000 2.71019 R37 2.79035 0.00000 0.00000 -0.00001 -0.00001 2.79033 R38 2.30986 0.00001 0.00000 0.00000 0.00000 2.30986 R39 2.79034 0.00000 0.00000 -0.00001 -0.00001 2.79033 R40 2.30985 0.00001 0.00000 0.00001 0.00001 2.30986 R41 2.65139 -0.00001 0.00000 -0.00006 -0.00006 2.65132 R42 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R43 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 A1 2.07847 0.00000 0.00000 0.00001 0.00001 2.07848 A2 2.08796 0.00000 0.00000 0.00001 0.00001 2.08797 A3 2.16820 0.00000 0.00000 -0.00001 -0.00001 2.16819 A4 2.03579 0.00000 0.00000 0.00001 0.00001 2.03580 A5 1.45289 0.00000 0.00000 -0.00002 -0.00002 1.45286 A6 2.18356 0.00000 0.00000 -0.00004 -0.00004 2.18352 A7 0.84372 0.00000 0.00000 -0.00002 -0.00002 0.84370 A8 2.07847 0.00000 0.00000 0.00000 0.00000 2.07848 A9 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 A10 2.16817 0.00000 0.00000 0.00002 0.00002 2.16819 A11 2.03579 0.00000 0.00000 0.00001 0.00001 2.03580 A12 1.45287 0.00000 0.00000 -0.00001 -0.00001 1.45286 A13 2.18352 0.00000 0.00000 0.00000 0.00000 2.18352 A14 0.84370 0.00000 0.00000 0.00001 0.00001 0.84370 A15 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A16 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A17 2.09184 0.00000 0.00000 -0.00001 -0.00001 2.09183 A18 1.72638 0.00000 0.00000 0.00002 0.00002 1.72641 A19 1.57055 0.00000 0.00000 0.00000 0.00000 1.57055 A20 1.53234 0.00000 0.00000 -0.00001 -0.00001 1.53233 A21 2.02712 0.00000 0.00000 -0.00001 -0.00001 2.02712 A22 2.06869 0.00000 0.00000 0.00000 0.00000 2.06870 A23 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A24 2.09184 0.00000 0.00000 -0.00001 -0.00001 2.09183 A25 1.72644 0.00000 0.00000 -0.00003 -0.00003 1.72641 A26 1.57057 0.00000 0.00000 -0.00002 -0.00002 1.57055 A27 1.53234 0.00000 0.00000 -0.00001 -0.00001 1.53233 A28 2.02713 0.00000 0.00000 -0.00001 -0.00001 2.02712 A29 1.92835 0.00000 0.00000 0.00001 0.00001 1.92836 A30 1.87073 0.00000 0.00000 -0.00001 -0.00001 1.87072 A31 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A32 1.84719 0.00000 0.00000 0.00001 0.00001 1.84721 A33 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A34 0.98341 0.00000 0.00000 -0.00001 -0.00001 0.98341 A35 1.90555 0.00000 0.00000 -0.00001 -0.00001 1.90554 A36 2.76786 0.00000 0.00000 0.00001 0.00001 2.76787 A37 2.59640 0.00000 0.00000 -0.00001 -0.00001 2.59639 A38 1.54250 0.00000 0.00000 0.00000 0.00000 1.54250 A39 1.77300 0.00000 0.00000 0.00002 0.00002 1.77302 A40 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A41 1.87072 0.00000 0.00000 -0.00001 -0.00001 1.87072 A42 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A43 1.90555 0.00000 0.00000 -0.00001 -0.00001 1.90554 A44 1.93834 0.00000 0.00000 0.00001 0.00001 1.93835 A45 1.54251 0.00000 0.00000 -0.00001 -0.00001 1.54250 A46 1.77304 0.00000 0.00000 -0.00002 -0.00002 1.77302 A47 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A48 2.76786 0.00000 0.00000 0.00001 0.00001 2.76787 A49 2.59635 0.00000 0.00000 0.00003 0.00003 2.59639 A50 0.98340 0.00000 0.00000 0.00001 0.00001 0.98341 A51 1.89676 0.00000 0.00000 0.00001 0.00001 1.89677 A52 1.96731 0.00000 0.00000 0.00005 0.00005 1.96735 A53 1.81366 0.00000 0.00000 -0.00001 -0.00001 1.81365 A54 0.73627 0.00000 0.00000 -0.00001 -0.00001 0.73626 A55 1.54518 0.00000 0.00000 0.00007 0.00007 1.54524 A56 1.89332 0.00000 0.00000 -0.00002 -0.00002 1.89330 A57 2.28145 0.00000 0.00000 0.00005 0.00005 2.28150 A58 1.45730 0.00000 0.00000 0.00000 0.00000 1.45730 A59 1.86752 0.00000 0.00000 -0.00002 -0.00002 1.86750 A60 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A61 2.29179 0.00000 0.00000 0.00001 0.00001 2.29179 A62 1.96731 0.00000 0.00000 0.00004 0.00004 1.96735 A63 1.81367 0.00000 0.00000 -0.00002 -0.00002 1.81365 A64 0.73626 0.00000 0.00000 0.00000 0.00000 0.73626 A65 1.54520 0.00000 0.00000 0.00004 0.00004 1.54524 A66 1.89330 0.00000 0.00000 0.00000 0.00000 1.89330 A67 2.28146 0.00000 0.00000 0.00005 0.00005 2.28150 A68 1.45733 0.00000 0.00000 -0.00003 -0.00003 1.45730 A69 1.86752 0.00000 0.00000 -0.00002 -0.00002 1.86750 A70 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A71 2.29179 0.00000 0.00000 0.00001 0.00001 2.29180 A72 0.85627 0.00000 0.00000 0.00001 0.00001 0.85627 A73 1.87001 0.00000 0.00000 -0.00001 -0.00001 1.87000 A74 0.80107 0.00000 0.00000 0.00000 0.00000 0.80106 A75 0.92310 0.00000 0.00000 0.00000 0.00000 0.92310 A76 1.29408 0.00000 0.00000 0.00001 0.00001 1.29408 A77 1.57104 0.00000 0.00000 0.00001 0.00001 1.57104 A78 2.07000 0.00000 0.00000 -0.00007 -0.00007 2.06993 A79 0.83625 0.00000 0.00000 0.00000 0.00000 0.83625 A80 0.95643 0.00000 0.00000 0.00001 0.00001 0.95643 A81 2.28723 0.00000 0.00000 -0.00001 -0.00001 2.28722 A82 1.32570 0.00000 0.00000 -0.00008 -0.00008 1.32562 A83 2.26936 0.00000 0.00000 0.00004 0.00004 2.26940 A84 1.59912 0.00000 0.00000 -0.00002 -0.00002 1.59909 A85 2.48346 0.00000 0.00000 0.00004 0.00004 2.48350 A86 1.74044 0.00000 0.00000 -0.00003 -0.00003 1.74041 A87 0.94504 0.00000 0.00000 -0.00004 -0.00004 0.94500 A88 1.89023 0.00000 0.00000 0.00002 0.00002 1.89025 A89 2.09495 0.00000 0.00000 -0.00002 -0.00002 2.09493 A90 2.19958 0.00000 0.00000 0.00002 0.00002 2.19960 A91 0.85626 0.00000 0.00000 0.00001 0.00001 0.85627 A92 1.86998 0.00000 0.00000 0.00003 0.00003 1.87001 A93 0.80106 0.00000 0.00000 0.00001 0.00001 0.80106 A94 0.92310 0.00000 0.00000 0.00001 0.00001 0.92310 A95 1.29407 0.00000 0.00000 0.00001 0.00001 1.29408 A96 1.57103 0.00000 0.00000 0.00001 0.00001 1.57104 A97 2.06998 0.00000 0.00000 -0.00005 -0.00005 2.06993 A98 0.83624 0.00000 0.00000 0.00001 0.00001 0.83625 A99 0.95642 0.00000 0.00000 0.00001 0.00001 0.95643 A100 2.28718 0.00000 0.00000 0.00003 0.00003 2.28722 A101 1.32566 0.00000 0.00000 -0.00004 -0.00004 1.32562 A102 2.26939 0.00000 0.00000 0.00001 0.00001 2.26940 A103 1.59906 0.00000 0.00000 0.00004 0.00004 1.59909 A104 2.48352 0.00000 0.00000 -0.00002 -0.00002 2.48350 A105 1.74036 0.00000 0.00000 0.00005 0.00005 1.74041 A106 0.94507 0.00000 0.00000 -0.00007 -0.00007 0.94500 A107 1.89023 0.00000 0.00000 0.00002 0.00002 1.89025 A108 2.09495 0.00000 0.00000 -0.00002 -0.00002 2.09493 A109 2.19958 0.00000 0.00000 0.00001 0.00001 2.19960 D1 -2.96056 0.00000 0.00000 0.00003 0.00003 -2.96053 D2 -0.06082 0.00000 0.00000 0.00001 0.00001 -0.06080 D3 0.61627 0.00000 0.00000 -0.00003 -0.00003 0.61624 D4 -2.76717 0.00000 0.00000 -0.00005 -0.00005 -2.76721 D5 -1.17240 0.00000 0.00000 -0.00001 -0.00001 -1.17240 D6 1.72735 0.00000 0.00000 -0.00003 -0.00003 1.72732 D7 -2.76409 0.00000 0.00000 0.00004 0.00004 -2.76405 D8 1.51433 0.00000 0.00000 0.00003 0.00003 1.51436 D9 -0.58329 0.00000 0.00000 0.00005 0.00005 -0.58324 D10 0.80239 0.00000 0.00000 -0.00001 -0.00001 0.80238 D11 -1.20237 0.00000 0.00000 -0.00003 -0.00003 -1.20240 D12 2.98319 0.00000 0.00000 -0.00001 -0.00001 2.98318 D13 -1.01031 0.00000 0.00000 0.00001 0.00001 -1.01030 D14 -3.01507 0.00000 0.00000 0.00000 0.00000 -3.01507 D15 1.17050 0.00000 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0.00000 -0.00002 -0.00002 -0.92281 D181 -0.52670 0.00000 0.00000 -0.00006 -0.00006 -0.52676 D182 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D183 0.36720 0.00000 0.00000 -0.00002 -0.00002 0.36718 D184 -2.32817 0.00000 0.00000 -0.00006 -0.00006 -2.32823 D185 1.28166 0.00000 0.00000 -0.00007 -0.00007 1.28159 D186 -0.87250 0.00000 0.00000 -0.00004 -0.00004 -0.87254 D187 -1.28996 0.00000 0.00000 -0.00003 -0.00003 -1.28999 D188 -0.89387 0.00000 0.00000 -0.00006 -0.00006 -0.89394 D189 -0.36716 0.00000 0.00000 -0.00002 -0.00002 -0.36718 D190 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D191 -2.69535 0.00000 0.00000 -0.00006 -0.00006 -2.69541 D192 0.91448 0.00000 0.00000 -0.00008 -0.00008 0.91441 D193 1.82286 0.00000 0.00000 0.00000 0.00000 1.82286 D194 1.40540 0.00000 0.00000 0.00002 0.00002 1.40542 D195 1.80149 0.00000 0.00000 -0.00002 -0.00002 1.80147 D196 2.32821 0.00000 0.00000 0.00002 0.00002 2.32823 D197 2.69539 0.00000 0.00000 0.00002 0.00002 2.69541 D198 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D199 -2.67334 0.00000 0.00000 -0.00003 -0.00003 -2.67337 D200 -1.78700 0.00000 0.00000 0.00005 0.00005 -1.78695 D201 -2.20446 0.00000 0.00000 0.00006 0.00006 -2.20440 D202 -1.80837 0.00000 0.00000 0.00002 0.00002 -1.80834 D203 -1.28165 0.00000 0.00000 0.00007 0.00007 -1.28159 D204 -0.91447 0.00000 0.00000 0.00007 0.00007 -0.91441 D205 2.67334 0.00000 0.00000 0.00003 0.00003 2.67337 D206 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.891228D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5196 -DE/DX = 0.0 ! ! R4 R(1,16) 2.8658 -DE/DX = 0.0 ! ! R5 R(1,18) 2.2667 -DE/DX = 0.0 ! ! R6 R(1,22) 2.5034 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R8 R(2,6) 1.087 -DE/DX = 0.0 ! ! R9 R(2,12) 1.5196 -DE/DX = 0.0 ! ! R10 R(2,17) 2.8659 -DE/DX = 0.0 ! ! R11 R(2,20) 2.2668 -DE/DX = 0.0 ! ! R12 R(2,23) 2.5035 -DE/DX = 0.0 ! ! R13 R(3,4) 1.4044 -DE/DX = 0.0 ! ! R14 R(3,7) 1.0853 -DE/DX = 0.0 ! ! R15 R(3,17) 2.9875 -DE/DX = 0.0 ! ! R16 R(3,20) 2.8382 -DE/DX = 0.0 ! ! R17 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R18 R(4,16) 2.9875 -DE/DX = 0.0 ! ! R19 R(4,18) 2.8382 -DE/DX = 0.0 ! ! R20 R(5,16) 2.9798 -DE/DX = 0.0 ! ! R21 R(5,18) 2.6518 -DE/DX = 0.0 ! ! R22 R(6,17) 2.9799 -DE/DX = 0.0 ! ! R23 R(6,20) 2.6518 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0952 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0988 -DE/DX = 0.0 ! ! R26 R(9,12) 1.5629 -DE/DX = 0.0 ! ! R27 R(9,18) 2.8257 -DE/DX = 0.0 ! ! R28 R(9,22) 2.7645 -DE/DX = 0.0 ! ! R29 R(10,18) 2.805 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0988 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R32 R(12,20) 2.8257 -DE/DX = 0.0 ! ! R33 R(12,23) 2.7645 -DE/DX = 0.0 ! ! R34 R(14,20) 2.805 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4342 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4342 -DE/DX = 0.0 ! ! R37 R(16,18) 1.4766 -DE/DX = 0.0 ! ! R38 R(16,19) 1.2223 -DE/DX = 0.0 ! ! R39 R(17,20) 1.4766 -DE/DX = 0.0 ! ! R40 R(17,21) 1.2223 -DE/DX = 0.0 ! ! R41 R(18,20) 1.4031 -DE/DX = 0.0 ! ! R42 R(18,22) 1.0799 -DE/DX = 0.0 ! ! R43 R(20,23) 1.0799 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.0877 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.6311 -DE/DX = 0.0 ! ! A3 A(4,1,22) 124.229 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.6424 -DE/DX = 0.0 ! ! A5 A(5,1,22) 83.2442 -DE/DX = 0.0 ! ! A6 A(9,1,16) 125.1085 -DE/DX = 0.0 ! ! A7 A(16,1,22) 48.3416 -DE/DX = 0.0 ! ! A8 A(3,2,6) 119.0878 -DE/DX = 0.0 ! ! A9 A(3,2,12) 119.6318 -DE/DX = 0.0 ! ! A10 A(3,2,23) 124.2269 -DE/DX = 0.0 ! ! A11 A(6,2,12) 116.6423 -DE/DX = 0.0 ! ! A12 A(6,2,23) 83.2435 -DE/DX = 0.0 ! ! A13 A(12,2,17) 125.1066 -DE/DX = 0.0 ! ! A14 A(17,2,23) 48.3403 -DE/DX = 0.0 ! ! A15 A(2,3,4) 118.5276 -DE/DX = 0.0 ! ! A16 A(2,3,7) 120.1473 -DE/DX = 0.0 ! ! A17 A(4,3,7) 119.8535 -DE/DX = 0.0 ! ! A18 A(4,3,17) 98.9145 -DE/DX = 0.0 ! ! A19 A(4,3,20) 89.9859 -DE/DX = 0.0 ! ! A20 A(7,3,17) 87.7968 -DE/DX = 0.0 ! ! A21 A(7,3,20) 116.1457 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5275 -DE/DX = 0.0 ! ! A23 A(1,4,8) 120.1475 -DE/DX = 0.0 ! ! A24 A(3,4,8) 119.8534 -DE/DX = 0.0 ! ! A25 A(3,4,16) 98.9175 -DE/DX = 0.0 ! ! A26 A(3,4,18) 89.9867 -DE/DX = 0.0 ! ! A27 A(8,4,16) 87.7967 -DE/DX = 0.0 ! ! A28 A(8,4,18) 116.1462 -DE/DX = 0.0 ! ! A29 A(1,9,10) 110.4865 -DE/DX = 0.0 ! ! A30 A(1,9,11) 107.1847 -DE/DX = 0.0 ! ! A31 A(1,9,12) 112.7729 -DE/DX = 0.0 ! ! A32 A(10,9,11) 105.8365 -DE/DX = 0.0 ! ! A33 A(10,9,12) 111.0593 -DE/DX = 0.0 ! ! A34 A(10,9,22) 56.3455 -DE/DX = 0.0 ! ! A35 A(11,9,12) 109.1799 -DE/DX = 0.0 ! ! A36 A(11,9,18) 158.5867 -DE/DX = 0.0 ! ! A37 A(11,9,22) 148.7625 -DE/DX = 0.0 ! ! A38 A(12,9,18) 88.3787 -DE/DX = 0.0 ! ! A39 A(12,9,22) 101.5855 -DE/DX = 0.0 ! ! A40 A(2,12,9) 112.773 -DE/DX = 0.0 ! ! A41 A(2,12,13) 107.1846 -DE/DX = 0.0 ! ! A42 A(2,12,14) 110.4868 -DE/DX = 0.0 ! ! A43 A(9,12,13) 109.18 -DE/DX = 0.0 ! ! A44 A(9,12,14) 111.0588 -DE/DX = 0.0 ! ! A45 A(9,12,20) 88.3796 -DE/DX = 0.0 ! ! A46 A(9,12,23) 101.5877 -DE/DX = 0.0 ! ! A47 A(13,12,14) 105.8366 -DE/DX = 0.0 ! ! A48 A(13,12,20) 158.5868 -DE/DX = 0.0 ! ! A49 A(13,12,23) 148.7602 -DE/DX = 0.0 ! ! A50 A(14,12,23) 56.3446 -DE/DX = 0.0 ! ! A51 A(16,15,17) 108.6762 -DE/DX = 0.0 ! ! A52 A(1,16,15) 112.7183 -DE/DX = 0.0 ! ! A53 A(1,16,19) 103.9151 -DE/DX = 0.0 ! ! A54 A(4,16,5) 42.1854 -DE/DX = 0.0 ! ! A55 A(4,16,15) 88.5322 -DE/DX = 0.0 ! ! A56 A(4,16,19) 108.479 -DE/DX = 0.0 ! ! A57 A(5,16,15) 130.7176 -DE/DX = 0.0 ! ! A58 A(5,16,19) 83.4969 -DE/DX = 0.0 ! ! A59 A(15,16,18) 107.001 -DE/DX = 0.0 ! ! A60 A(15,16,19) 121.6837 -DE/DX = 0.0 ! ! A61 A(18,16,19) 131.3097 -DE/DX = 0.0 ! ! A62 A(2,17,15) 112.7186 -DE/DX = 0.0 ! ! A63 A(2,17,21) 103.9157 -DE/DX = 0.0 ! ! A64 A(3,17,6) 42.1843 -DE/DX = 0.0 ! ! A65 A(3,17,15) 88.5336 -DE/DX = 0.0 ! ! A66 A(3,17,21) 108.4781 -DE/DX = 0.0 ! ! A67 A(6,17,15) 130.7179 -DE/DX = 0.0 ! ! A68 A(6,17,21) 83.4987 -DE/DX = 0.0 ! ! A69 A(15,17,20) 107.0009 -DE/DX = 0.0 ! ! A70 A(15,17,21) 121.6836 -DE/DX = 0.0 ! ! A71 A(20,17,21) 131.3098 -DE/DX = 0.0 ! ! A72 A(1,18,10) 49.0605 -DE/DX = 0.0 ! ! A73 A(1,18,20) 107.1438 -DE/DX = 0.0 ! ! A74 A(4,18,5) 45.8977 -DE/DX = 0.0 ! ! A75 A(4,18,9) 52.8898 -DE/DX = 0.0 ! ! A76 A(4,18,10) 74.1452 -DE/DX = 0.0 ! ! A77 A(4,18,20) 90.0137 -DE/DX = 0.0 ! ! A78 A(4,18,22) 118.6024 -DE/DX = 0.0 ! ! A79 A(5,18,9) 47.9138 -DE/DX = 0.0 ! ! A80 A(5,18,10) 54.7992 -DE/DX = 0.0 ! ! A81 A(5,18,20) 131.0484 -DE/DX = 0.0 ! ! A82 A(5,18,22) 75.9569 -DE/DX = 0.0 ! ! A83 A(9,18,16) 130.025 -DE/DX = 0.0 ! ! A84 A(9,18,20) 91.6226 -DE/DX = 0.0 ! ! A85 A(10,18,16) 142.2916 -DE/DX = 0.0 ! ! A86 A(10,18,20) 99.7201 -DE/DX = 0.0 ! ! A87 A(10,18,22) 54.1471 -DE/DX = 0.0 ! ! A88 A(16,18,20) 108.3022 -DE/DX = 0.0 ! ! A89 A(16,18,22) 120.0317 -DE/DX = 0.0 ! ! A90 A(20,18,22) 126.0265 -DE/DX = 0.0 ! ! A91 A(2,20,14) 49.0604 -DE/DX = 0.0 ! ! A92 A(2,20,18) 107.1418 -DE/DX = 0.0 ! ! A93 A(3,20,6) 45.8972 -DE/DX = 0.0 ! ! A94 A(3,20,12) 52.8895 -DE/DX = 0.0 ! ! A95 A(3,20,14) 74.1449 -DE/DX = 0.0 ! ! A96 A(3,20,18) 90.0136 -DE/DX = 0.0 ! ! A97 A(3,20,23) 118.6009 -DE/DX = 0.0 ! ! A98 A(6,20,12) 47.9131 -DE/DX = 0.0 ! ! A99 A(6,20,14) 54.7991 -DE/DX = 0.0 ! ! A100 A(6,20,18) 131.046 -DE/DX = 0.0 ! ! A101 A(6,20,23) 75.9546 -DE/DX = 0.0 ! ! A102 A(12,20,17) 130.0265 -DE/DX = 0.0 ! ! A103 A(12,20,18) 91.6191 -DE/DX = 0.0 ! ! A104 A(14,20,17) 142.2951 -DE/DX = 0.0 ! ! A105 A(14,20,18) 99.7153 -DE/DX = 0.0 ! ! A106 A(14,20,23) 54.1487 -DE/DX = 0.0 ! ! A107 A(17,20,18) 108.3025 -DE/DX = 0.0 ! ! A108 A(17,20,23) 120.0317 -DE/DX = 0.0 ! ! A109 A(18,20,23) 126.0269 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.6278 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -3.4845 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 35.3097 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -158.547 -DE/DX = 0.0 ! ! D5 D(22,1,4,3) -67.1733 -DE/DX = 0.0 ! ! D6 D(22,1,4,8) 98.9699 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) -158.3707 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) 86.7647 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) -33.42 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 45.9737 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -68.8909 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 170.9244 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -57.8863 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) -172.7508 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 67.0645 -DE/DX = 0.0 ! ! D16 D(9,1,16,15) -89.8058 -DE/DX = 0.0 ! ! D17 D(9,1,16,19) 136.5362 -DE/DX = 0.0 ! ! D18 D(22,1,16,15) -124.0821 -DE/DX = 0.0 ! ! D19 D(22,1,16,19) 102.2599 -DE/DX = 0.0 ! ! D20 D(6,2,3,4) 169.6275 -DE/DX = 0.0 ! ! D21 D(6,2,3,7) 3.4839 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -35.3082 -DE/DX = 0.0 ! ! D23 D(12,2,3,7) 158.5483 -DE/DX = 0.0 ! ! D24 D(23,2,3,4) 67.1754 -DE/DX = 0.0 ! ! D25 D(23,2,3,7) -98.9681 -DE/DX = 0.0 ! ! D26 D(3,2,12,9) 33.416 -DE/DX = 0.0 ! ! D27 D(3,2,12,13) -86.7689 -DE/DX = 0.0 ! ! D28 D(3,2,12,14) 158.3664 -DE/DX = 0.0 ! ! D29 D(6,2,12,9) -170.9265 -DE/DX = 0.0 ! ! D30 D(6,2,12,13) 68.8886 -DE/DX = 0.0 ! ! D31 D(6,2,12,14) -45.9762 -DE/DX = 0.0 ! ! D32 D(17,2,12,9) -67.0641 -DE/DX = 0.0 ! ! D33 D(17,2,12,13) 172.751 -DE/DX = 0.0 ! ! D34 D(17,2,12,14) 57.8862 -DE/DX = 0.0 ! ! D35 D(12,2,17,15) 89.8007 -DE/DX = 0.0 ! ! D36 D(12,2,17,21) -136.5406 -DE/DX = 0.0 ! ! D37 D(23,2,17,15) 124.0818 -DE/DX = 0.0 ! ! D38 D(23,2,17,21) -102.2596 -DE/DX = 0.0 ! ! D39 D(2,3,4,1) -0.0002 -DE/DX = 0.0 ! ! D40 D(2,3,4,8) -166.1853 -DE/DX = 0.0 ! ! D41 D(2,3,4,16) -73.5954 -DE/DX = 0.0 ! ! D42 D(2,3,4,18) -45.6578 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 166.1851 -DE/DX = 0.0 ! ! D44 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D45 D(7,3,4,16) 92.5899 -DE/DX = 0.0 ! ! D46 D(7,3,4,18) 120.5275 -DE/DX = 0.0 ! ! D47 D(17,3,4,1) 73.5968 -DE/DX = 0.0 ! ! D48 D(17,3,4,8) -92.5883 -DE/DX = 0.0 ! ! D49 D(17,3,4,16) 0.0015 -DE/DX = 0.0 ! ! D50 D(17,3,4,18) 27.9392 -DE/DX = 0.0 ! ! D51 D(20,3,4,1) 45.6588 -DE/DX = 0.0 ! ! D52 D(20,3,4,8) -120.5263 -DE/DX = 0.0 ! ! D53 D(20,3,4,16) -27.9364 -DE/DX = 0.0 ! ! D54 D(20,3,4,18) 0.0012 -DE/DX = 0.0 ! ! D55 D(4,3,17,6) -145.0293 -DE/DX = 0.0 ! ! D56 D(4,3,17,15) 35.0469 -DE/DX = 0.0 ! ! D57 D(4,3,17,21) 158.0992 -DE/DX = 0.0 ! ! D58 D(7,3,17,6) 95.0892 -DE/DX = 0.0 ! ! D59 D(7,3,17,15) -84.8346 -DE/DX = 0.0 ! ! D60 D(7,3,17,21) 38.2177 -DE/DX = 0.0 ! ! D61 D(4,3,20,6) -156.0985 -DE/DX = 0.0 ! ! D62 D(4,3,20,12) -92.0225 -DE/DX = 0.0 ! ! D63 D(4,3,20,14) -100.102 -DE/DX = 0.0 ! ! D64 D(4,3,20,18) -0.0024 -DE/DX = 0.0 ! ! D65 D(4,3,20,23) -132.0726 -DE/DX = 0.0 ! ! D66 D(7,3,20,6) 80.2318 -DE/DX = 0.0 ! ! D67 D(7,3,20,12) 144.3078 -DE/DX = 0.0 ! ! D68 D(7,3,20,14) 136.2284 -DE/DX = 0.0 ! ! D69 D(7,3,20,18) -123.672 -DE/DX = 0.0 ! ! D70 D(7,3,20,23) 104.2578 -DE/DX = 0.0 ! ! D71 D(3,4,16,5) 145.0288 -DE/DX = 0.0 ! ! D72 D(3,4,16,15) -35.0512 -DE/DX = 0.0 ! ! D73 D(3,4,16,19) -158.1032 -DE/DX = 0.0 ! ! D74 D(8,4,16,5) -95.0897 -DE/DX = 0.0 ! ! D75 D(8,4,16,15) 84.8304 -DE/DX = 0.0 ! ! D76 D(8,4,16,19) -38.2217 -DE/DX = 0.0 ! ! D77 D(3,4,18,5) 156.0989 -DE/DX = 0.0 ! ! D78 D(3,4,18,9) 92.0221 -DE/DX = 0.0 ! ! D79 D(3,4,18,10) 100.1022 -DE/DX = 0.0 ! ! D80 D(3,4,18,20) -0.0024 -DE/DX = 0.0 ! ! D81 D(3,4,18,22) 132.0681 -DE/DX = 0.0 ! ! D82 D(8,4,18,5) -80.231 -DE/DX = 0.0 ! ! D83 D(8,4,18,9) -144.3077 -DE/DX = 0.0 ! ! D84 D(8,4,18,10) -136.2277 -DE/DX = 0.0 ! ! D85 D(8,4,18,20) 123.6678 -DE/DX = 0.0 ! ! D86 D(8,4,18,22) -104.2618 -DE/DX = 0.0 ! ! D87 D(1,5,16,18) 52.9805 -DE/DX = 0.0 ! ! D88 D(2,6,17,20) -52.983 -DE/DX = 0.0 ! ! D89 D(1,9,12,2) 0.0024 -DE/DX = 0.0 ! ! D90 D(1,9,12,13) 119.034 -DE/DX = 0.0 ! ! D91 D(1,9,12,14) -124.6357 -DE/DX = 0.0 ! ! D92 D(1,9,12,20) -48.4513 -DE/DX = 0.0 ! ! D93 D(1,9,12,23) -66.4564 -DE/DX = 0.0 ! ! D94 D(10,9,12,2) 124.6405 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) -116.3279 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) 0.0024 -DE/DX = 0.0 ! ! D97 D(10,9,12,20) 76.1868 -DE/DX = 0.0 ! ! D98 D(10,9,12,23) 58.1817 -DE/DX = 0.0 ! ! D99 D(11,9,12,2) -119.029 -DE/DX = 0.0 ! ! D100 D(11,9,12,13) 0.0025 -DE/DX = 0.0 ! ! D101 D(11,9,12,14) 116.3329 -DE/DX = 0.0 ! ! D102 D(11,9,12,20) -167.4827 -DE/DX = 0.0 ! ! D103 D(11,9,12,23) 174.5122 -DE/DX = 0.0 ! ! D104 D(18,9,12,2) 48.4546 -DE/DX = 0.0 ! ! D105 D(18,9,12,13) 167.4862 -DE/DX = 0.0 ! ! D106 D(18,9,12,14) -76.1835 -DE/DX = 0.0 ! ! D107 D(18,9,12,20) 0.0009 -DE/DX = 0.0 ! ! D108 D(18,9,12,23) -18.0042 -DE/DX = 0.0 ! ! D109 D(22,9,12,2) 66.461 -DE/DX = 0.0 ! ! D110 D(22,9,12,13) -174.5074 -DE/DX = 0.0 ! ! D111 D(22,9,12,14) -58.1771 -DE/DX = 0.0 ! ! D112 D(22,9,12,20) 18.0073 -DE/DX = 0.0 ! ! D113 D(22,9,12,23) 0.0022 -DE/DX = 0.0 ! ! D114 D(11,9,18,4) 57.1084 -DE/DX = 0.0 ! ! D115 D(11,9,18,5) -3.379 -DE/DX = 0.0 ! ! D116 D(11,9,18,16) 30.1732 -DE/DX = 0.0 ! ! D117 D(11,9,18,20) 145.8975 -DE/DX = 0.0 ! ! D118 D(12,9,18,4) -88.791 -DE/DX = 0.0 ! ! D119 D(12,9,18,5) -149.2783 -DE/DX = 0.0 ! ! D120 D(12,9,18,16) -115.7261 -DE/DX = 0.0 ! ! D121 D(12,9,18,20) -0.0018 -DE/DX = 0.0 ! ! D122 D(18,9,22,1) -55.1357 -DE/DX = 0.0 ! ! D123 D(9,12,20,3) 88.7899 -DE/DX = 0.0 ! ! D124 D(9,12,20,6) 149.277 -DE/DX = 0.0 ! ! D125 D(9,12,20,17) 115.7202 -DE/DX = 0.0 ! ! D126 D(9,12,20,18) -0.0018 -DE/DX = 0.0 ! ! D127 D(13,12,20,3) -57.1143 -DE/DX = 0.0 ! ! D128 D(13,12,20,6) 3.3728 -DE/DX = 0.0 ! ! D129 D(13,12,20,17) -30.184 -DE/DX = 0.0 ! ! D130 D(13,12,20,18) -145.906 -DE/DX = 0.0 ! ! D131 D(20,12,23,2) 55.1394 -DE/DX = 0.0 ! ! D132 D(17,15,16,1) 63.2035 -DE/DX = 0.0 ! ! D133 D(17,15,16,4) 76.6889 -DE/DX = 0.0 ! ! D134 D(17,15,16,5) 76.7598 -DE/DX = 0.0 ! ! D135 D(17,15,16,18) 8.3687 -DE/DX = 0.0 ! ! D136 D(17,15,16,19) -172.4087 -DE/DX = 0.0 ! ! D137 D(16,15,17,2) -63.202 -DE/DX = 0.0 ! ! D138 D(16,15,17,3) -76.6888 -DE/DX = 0.0 ! ! D139 D(16,15,17,6) -76.7563 -DE/DX = 0.0 ! ! D140 D(16,15,17,20) -8.3681 -DE/DX = 0.0 ! ! D141 D(16,15,17,21) 172.409 -DE/DX = 0.0 ! ! D142 D(15,16,18,9) 103.3375 -DE/DX = 0.0 ! ! D143 D(15,16,18,10) 130.8084 -DE/DX = 0.0 ! ! D144 D(15,16,18,20) -5.1282 -DE/DX = 0.0 ! ! D145 D(15,16,18,22) -160.191 -DE/DX = 0.0 ! ! D146 D(19,16,18,9) -75.7818 -DE/DX = 0.0 ! ! D147 D(19,16,18,10) -48.3109 -DE/DX = 0.0 ! ! D148 D(19,16,18,20) 175.7526 -DE/DX = 0.0 ! ! D149 D(19,16,18,22) 20.6897 -DE/DX = 0.0 ! ! D150 D(15,17,20,12) -103.3352 -DE/DX = 0.0 ! ! D151 D(15,17,20,14) -130.8052 -DE/DX = 0.0 ! ! D152 D(15,17,20,18) 5.1265 -DE/DX = 0.0 ! ! D153 D(15,17,20,23) 160.1911 -DE/DX = 0.0 ! ! D154 D(21,17,20,12) 75.7844 -DE/DX = 0.0 ! ! D155 D(21,17,20,14) 48.3144 -DE/DX = 0.0 ! ! D156 D(21,17,20,18) -175.7539 -DE/DX = 0.0 ! ! D157 D(21,17,20,23) -20.6893 -DE/DX = 0.0 ! ! D158 D(1,18,20,2) 0.0025 -DE/DX = 0.0 ! ! D159 D(1,18,20,3) -23.916 -DE/DX = 0.0 ! ! D160 D(1,18,20,6) -1.2218 -DE/DX = 0.0 ! ! D161 D(1,18,20,12) 28.9567 -DE/DX = 0.0 ! ! D162 D(1,18,20,14) 49.9945 -DE/DX = 0.0 ! ! D163 D(1,18,20,17) -104.4388 -DE/DX = 0.0 ! ! D164 D(1,18,20,23) 102.3893 -DE/DX = 0.0 ! ! D165 D(4,18,20,2) 23.9197 -DE/DX = 0.0 ! ! D166 D(4,18,20,3) 0.0012 -DE/DX = 0.0 ! ! D167 D(4,18,20,6) 22.6953 -DE/DX = 0.0 ! ! D168 D(4,18,20,12) 52.8739 -DE/DX = 0.0 ! ! D169 D(4,18,20,14) 73.9116 -DE/DX = 0.0 ! ! D170 D(4,18,20,17) -80.5216 -DE/DX = 0.0 ! ! D171 D(4,18,20,23) 126.3065 -DE/DX = 0.0 ! ! D172 D(5,18,20,2) 1.2292 -DE/DX = 0.0 ! ! D173 D(5,18,20,3) -22.6893 -DE/DX = 0.0 ! ! D174 D(5,18,20,6) 0.0049 -DE/DX = 0.0 ! ! D175 D(5,18,20,12) 30.1834 -DE/DX = 0.0 ! ! D176 D(5,18,20,14) 51.2212 -DE/DX = 0.0 ! ! D177 D(5,18,20,17) -103.2121 -DE/DX = 0.0 ! ! D178 D(5,18,20,23) 103.616 -DE/DX = 0.0 ! ! D179 D(9,18,20,2) -28.9532 -DE/DX = 0.0 ! ! D180 D(9,18,20,3) -52.8717 -DE/DX = 0.0 ! ! D181 D(9,18,20,6) -30.1775 -DE/DX = 0.0 ! ! D182 D(9,18,20,12) 0.001 -DE/DX = 0.0 ! ! D183 D(9,18,20,14) 21.0388 -DE/DX = 0.0 ! ! D184 D(9,18,20,17) -133.3945 -DE/DX = 0.0 ! ! D185 D(9,18,20,23) 73.4336 -DE/DX = 0.0 ! ! D186 D(10,18,20,2) -49.9908 -DE/DX = 0.0 ! ! D187 D(10,18,20,3) -73.9093 -DE/DX = 0.0 ! ! D188 D(10,18,20,6) -51.2151 -DE/DX = 0.0 ! ! D189 D(10,18,20,12) -21.0366 -DE/DX = 0.0 ! ! D190 D(10,18,20,14) 0.0012 -DE/DX = 0.0 ! ! D191 D(10,18,20,17) -154.4321 -DE/DX = 0.0 ! ! D192 D(10,18,20,23) 52.396 -DE/DX = 0.0 ! ! D193 D(16,18,20,2) 104.4423 -DE/DX = 0.0 ! ! D194 D(16,18,20,3) 80.5238 -DE/DX = 0.0 ! ! D195 D(16,18,20,6) 103.2179 -DE/DX = 0.0 ! ! D196 D(16,18,20,12) 133.3965 -DE/DX = 0.0 ! ! D197 D(16,18,20,14) 154.4342 -DE/DX = 0.0 ! ! D198 D(16,18,20,17) 0.001 -DE/DX = 0.0 ! ! D199 D(16,18,20,23) -153.171 -DE/DX = 0.0 ! ! D200 D(22,18,20,2) -102.3875 -DE/DX = 0.0 ! ! D201 D(22,18,20,3) -126.306 -DE/DX = 0.0 ! ! D202 D(22,18,20,6) -103.6118 -DE/DX = 0.0 ! ! D203 D(22,18,20,12) -73.4333 -DE/DX = 0.0 ! ! D204 D(22,18,20,14) -52.3955 -DE/DX = 0.0 ! ! D205 D(22,18,20,17) 153.1712 -DE/DX = 0.0 ! ! 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0.00000127,-0.00000327\\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 10 minutes 49.1 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 17:02:04 2011.