Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/58827/Gau-29791.inp -scrdir=/home/scan-user-1/run/58827/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 29792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.911204.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=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=6,7=1,11=2,16=1,25=1,30=1,70=5,71=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; ---------------------------------------- cyclohexadiene manh exo TS 631G opt freq ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84623 -0.69799 1.43647 C 0.84727 0.69924 1.43583 C 1.3046 1.35711 0.29629 C 2.40195 0.76025 -0.51691 C 2.40155 -0.76273 -0.51546 C 1.30285 -1.35748 0.29752 H 0.34843 -1.25269 2.2463 H 0.35074 1.25561 2.24536 H 1.15546 2.44423 0.19081 H 2.35131 1.14202 -1.57118 H 2.35266 -1.14661 -1.56906 H 1.15212 -2.44447 0.19289 H 3.3771 1.1286 -0.09091 H 3.37587 -1.13069 -0.08715 C -1.46683 1.14001 -0.24367 C -0.27716 0.7039 -1.02619 C -0.27751 -0.70463 -1.02539 C -1.46781 -1.13929 -0.24292 H 0.142 1.34796 -1.80336 H 0.14213 -1.34978 -1.80142 O -2.15599 0.00073 0.21728 O -1.9481 2.2202 0.05859 O -1.95074 -2.219 0.05842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.7062 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7066 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1628 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.4 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(4,16) 2.7277 calculate D2E/DX2 analytically ! ! R16 R(4,19) 2.666 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.4906 calculate D2E/DX2 analytically ! ! R18 R(5,11) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(5,14) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(5,17) 2.7278 calculate D2E/DX2 analytically ! ! R21 R(5,20) 2.6652 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R23 R(6,17) 2.1619 calculate D2E/DX2 analytically ! ! R24 R(6,20) 2.3985 calculate D2E/DX2 analytically ! ! R25 R(9,16) 2.5617 calculate D2E/DX2 analytically ! ! R26 R(10,16) 2.7199 calculate D2E/DX2 analytically ! ! R27 R(11,17) 2.7219 calculate D2E/DX2 analytically ! ! R28 R(12,17) 2.5603 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R30 R(15,21) 1.409 calculate D2E/DX2 analytically ! ! R31 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R33 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.4089 calculate D2E/DX2 analytically ! ! R37 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2154 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3094 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 90.1342 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.7468 calculate D2E/DX2 analytically ! ! A5 A(7,1,17) 118.7058 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 118.2215 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 120.3199 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 90.1049 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.7332 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 118.7339 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 119.9264 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 119.9732 calculate D2E/DX2 analytically ! ! A13 A(2,3,19) 123.6983 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 116.2503 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 81.6347 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5606 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.0621 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 107.4669 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 109.0848 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 88.8118 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 102.7491 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 106.4481 calculate D2E/DX2 analytically ! ! A24 A(10,4,19) 55.4958 calculate D2E/DX2 analytically ! ! A25 A(13,4,16) 158.1154 calculate D2E/DX2 analytically ! ! A26 A(13,4,19) 147.6182 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 113.5606 calculate D2E/DX2 analytically ! ! A28 A(4,5,11) 109.9452 calculate D2E/DX2 analytically ! ! A29 A(4,5,14) 109.0798 calculate D2E/DX2 analytically ! ! A30 A(4,5,17) 88.7839 calculate D2E/DX2 analytically ! ! A31 A(4,5,20) 102.7104 calculate D2E/DX2 analytically ! ! A32 A(6,5,11) 110.0847 calculate D2E/DX2 analytically ! ! A33 A(6,5,14) 107.4533 calculate D2E/DX2 analytically ! ! A34 A(11,5,14) 106.4362 calculate D2E/DX2 analytically ! ! A35 A(11,5,20) 55.586 calculate D2E/DX2 analytically ! ! A36 A(14,5,17) 158.0965 calculate D2E/DX2 analytically ! ! A37 A(14,5,20) 147.6739 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 119.91 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 119.972 calculate D2E/DX2 analytically ! ! A40 A(1,6,20) 123.7331 calculate D2E/DX2 analytically ! ! A41 A(5,6,12) 116.2612 calculate D2E/DX2 analytically ! ! A42 A(12,6,20) 81.6015 calculate D2E/DX2 analytically ! ! A43 A(16,15,21) 109.0157 calculate D2E/DX2 analytically ! ! A44 A(16,15,22) 134.7701 calculate D2E/DX2 analytically ! ! A45 A(21,15,22) 116.2125 calculate D2E/DX2 analytically ! ! A46 A(2,16,4) 54.7015 calculate D2E/DX2 analytically ! ! A47 A(2,16,9) 48.448 calculate D2E/DX2 analytically ! ! A48 A(2,16,10) 77.3539 calculate D2E/DX2 analytically ! ! A49 A(2,16,15) 81.6288 calculate D2E/DX2 analytically ! ! A50 A(2,16,17) 89.8778 calculate D2E/DX2 analytically ! ! A51 A(2,16,19) 119.2426 calculate D2E/DX2 analytically ! ! A52 A(3,16,10) 50.7355 calculate D2E/DX2 analytically ! ! A53 A(3,16,15) 100.0495 calculate D2E/DX2 analytically ! ! A54 A(3,16,17) 107.5694 calculate D2E/DX2 analytically ! ! A55 A(4,16,9) 49.3052 calculate D2E/DX2 analytically ! ! A56 A(4,16,15) 132.8802 calculate D2E/DX2 analytically ! ! A57 A(4,16,17) 91.1916 calculate D2E/DX2 analytically ! ! A58 A(9,16,10) 56.3105 calculate D2E/DX2 analytically ! ! A59 A(9,16,15) 89.8956 calculate D2E/DX2 analytically ! ! A60 A(9,16,17) 132.7842 calculate D2E/DX2 analytically ! ! A61 A(9,16,19) 73.9182 calculate D2E/DX2 analytically ! ! A62 A(10,16,15) 146.1096 calculate D2E/DX2 analytically ! ! A63 A(10,16,17) 99.29 calculate D2E/DX2 analytically ! ! A64 A(10,16,19) 52.5524 calculate D2E/DX2 analytically ! ! A65 A(15,16,17) 106.9986 calculate D2E/DX2 analytically ! ! A66 A(15,16,19) 120.4937 calculate D2E/DX2 analytically ! ! A67 A(17,16,19) 126.1419 calculate D2E/DX2 analytically ! ! A68 A(1,17,5) 54.7014 calculate D2E/DX2 analytically ! ! A69 A(1,17,11) 77.3409 calculate D2E/DX2 analytically ! ! A70 A(1,17,12) 48.4653 calculate D2E/DX2 analytically ! ! A71 A(1,17,16) 89.8831 calculate D2E/DX2 analytically ! ! A72 A(1,17,18) 81.6418 calculate D2E/DX2 analytically ! ! A73 A(1,17,20) 119.2049 calculate D2E/DX2 analytically ! ! A74 A(5,17,12) 49.3194 calculate D2E/DX2 analytically ! ! A75 A(5,17,16) 91.2127 calculate D2E/DX2 analytically ! ! A76 A(5,17,18) 132.8848 calculate D2E/DX2 analytically ! ! A77 A(6,17,11) 50.7148 calculate D2E/DX2 analytically ! ! A78 A(6,17,16) 107.5864 calculate D2E/DX2 analytically ! ! A79 A(6,17,18) 100.056 calculate D2E/DX2 analytically ! ! A80 A(11,17,12) 56.2983 calculate D2E/DX2 analytically ! ! A81 A(11,17,16) 99.3247 calculate D2E/DX2 analytically ! ! A82 A(11,17,18) 146.0835 calculate D2E/DX2 analytically ! ! A83 A(11,17,20) 52.5057 calculate D2E/DX2 analytically ! ! A84 A(12,17,16) 132.8185 calculate D2E/DX2 analytically ! ! A85 A(12,17,18) 89.8822 calculate D2E/DX2 analytically ! ! A86 A(12,17,20) 73.8794 calculate D2E/DX2 analytically ! ! A87 A(16,17,18) 106.999 calculate D2E/DX2 analytically ! ! A88 A(16,17,20) 126.1423 calculate D2E/DX2 analytically ! ! A89 A(18,17,20) 120.5061 calculate D2E/DX2 analytically ! ! A90 A(17,18,21) 109.0163 calculate D2E/DX2 analytically ! ! A91 A(17,18,23) 134.7579 calculate D2E/DX2 analytically ! ! A92 A(21,18,23) 116.2233 calculate D2E/DX2 analytically ! ! A93 A(15,21,18) 107.9684 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3259 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 46.409 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -170.2846 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0299 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -123.887 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -46.3856 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) 123.9289 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,16) 0.0121 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.6872 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.2399 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,20) -68.7331 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -156.061 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 1.0119 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,20) 101.5187 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,5) 91.5456 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,11) 99.5626 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,12) 155.4541 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,16) -0.0232 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,18) -107.2283 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,20) 132.3957 calculate D2E/DX2 analytically ! ! D22 D(7,1,17,5) -143.2377 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,11) -135.2207 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,12) -79.3292 calculate D2E/DX2 analytically ! ! D25 D(7,1,17,16) 125.1935 calculate D2E/DX2 analytically ! ! D26 D(7,1,17,18) 17.9884 calculate D2E/DX2 analytically ! ! D27 D(7,1,17,20) -102.3876 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -33.6682 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,9) 169.2423 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,19) 68.7129 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,4) 156.059 calculate D2E/DX2 analytically ! ! D32 D(8,2,3,9) -1.0305 calculate D2E/DX2 analytically ! ! D33 D(8,2,3,19) -101.56 calculate D2E/DX2 analytically ! ! D34 D(1,2,16,4) -91.5698 calculate D2E/DX2 analytically ! ! D35 D(1,2,16,9) -155.4648 calculate D2E/DX2 analytically ! ! D36 D(1,2,16,10) -99.5741 calculate D2E/DX2 analytically ! ! D37 D(1,2,16,15) 107.183 calculate D2E/DX2 analytically ! ! D38 D(1,2,16,17) -0.0232 calculate D2E/DX2 analytically ! ! D39 D(1,2,16,19) -132.4568 calculate D2E/DX2 analytically ! ! D40 D(8,2,16,4) 143.2096 calculate D2E/DX2 analytically ! ! D41 D(8,2,16,9) 79.3146 calculate D2E/DX2 analytically ! ! D42 D(8,2,16,10) 135.2053 calculate D2E/DX2 analytically ! ! D43 D(8,2,16,15) -18.0376 calculate D2E/DX2 analytically ! ! D44 D(8,2,16,17) -125.2438 calculate D2E/DX2 analytically ! ! D45 D(8,2,16,19) 102.3226 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) 32.1577 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,10) 155.8904 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,13) -88.5835 calculate D2E/DX2 analytically ! ! D49 D(9,3,4,5) -169.9288 calculate D2E/DX2 analytically ! ! D50 D(9,3,4,10) -46.196 calculate D2E/DX2 analytically ! ! D51 D(9,3,4,13) 69.3301 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) 0.0717 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,11) 123.9059 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,14) -119.7337 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,17) 47.3315 calculate D2E/DX2 analytically ! ! D56 D(3,4,5,20) 66.2148 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,6) -123.7279 calculate D2E/DX2 analytically ! ! D58 D(10,4,5,11) 0.1062 calculate D2E/DX2 analytically ! ! D59 D(10,4,5,14) 116.4667 calculate D2E/DX2 analytically ! ! D60 D(10,4,5,17) -76.4682 calculate D2E/DX2 analytically ! ! D61 D(10,4,5,20) -57.5848 calculate D2E/DX2 analytically ! ! D62 D(13,4,5,6) 119.898 calculate D2E/DX2 analytically ! ! D63 D(13,4,5,11) -116.2679 calculate D2E/DX2 analytically ! ! D64 D(13,4,5,14) 0.0926 calculate D2E/DX2 analytically ! ! D65 D(13,4,5,17) 167.1577 calculate D2E/DX2 analytically ! ! D66 D(13,4,5,20) -173.959 calculate D2E/DX2 analytically ! ! D67 D(16,4,5,6) -47.2483 calculate D2E/DX2 analytically ! ! D68 D(16,4,5,11) 76.5858 calculate D2E/DX2 analytically ! ! D69 D(16,4,5,14) -167.0537 calculate D2E/DX2 analytically ! ! D70 D(16,4,5,17) 0.0114 calculate D2E/DX2 analytically ! ! D71 D(16,4,5,20) 18.8947 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,6) -66.122 calculate D2E/DX2 analytically ! ! D73 D(19,4,5,11) 57.7121 calculate D2E/DX2 analytically ! ! D74 D(19,4,5,14) 174.0726 calculate D2E/DX2 analytically ! ! D75 D(19,4,5,17) -18.8622 calculate D2E/DX2 analytically ! ! D76 D(19,4,5,20) 0.0211 calculate D2E/DX2 analytically ! ! D77 D(5,4,16,2) 88.9842 calculate D2E/DX2 analytically ! ! D78 D(5,4,16,9) 151.4004 calculate D2E/DX2 analytically ! ! D79 D(5,4,16,15) 114.709 calculate D2E/DX2 analytically ! ! D80 D(5,4,16,17) -0.0221 calculate D2E/DX2 analytically ! ! D81 D(13,4,16,2) -56.6809 calculate D2E/DX2 analytically ! ! D82 D(13,4,16,9) 5.7352 calculate D2E/DX2 analytically ! ! D83 D(13,4,16,15) -30.9562 calculate D2E/DX2 analytically ! ! D84 D(13,4,16,17) -145.6873 calculate D2E/DX2 analytically ! ! D85 D(16,4,19,3) 55.4801 calculate D2E/DX2 analytically ! ! D86 D(4,5,6,1) -32.2662 calculate D2E/DX2 analytically ! ! D87 D(4,5,6,12) 169.8387 calculate D2E/DX2 analytically ! ! D88 D(11,5,6,1) -156.0244 calculate D2E/DX2 analytically ! ! D89 D(11,5,6,12) 46.0804 calculate D2E/DX2 analytically ! ! D90 D(14,5,6,1) 88.4592 calculate D2E/DX2 analytically ! ! D91 D(14,5,6,12) -69.4359 calculate D2E/DX2 analytically ! ! D92 D(4,5,17,1) -89.02 calculate D2E/DX2 analytically ! ! D93 D(4,5,17,12) -151.455 calculate D2E/DX2 analytically ! ! D94 D(4,5,17,16) -0.0221 calculate D2E/DX2 analytically ! ! D95 D(4,5,17,18) -114.7777 calculate D2E/DX2 analytically ! ! D96 D(14,5,17,1) 56.4331 calculate D2E/DX2 analytically ! ! D97 D(14,5,17,12) -6.0019 calculate D2E/DX2 analytically ! ! D98 D(14,5,17,16) 145.431 calculate D2E/DX2 analytically ! ! D99 D(14,5,17,18) 30.6754 calculate D2E/DX2 analytically ! ! D100 D(17,6,20,5) 115.2774 calculate D2E/DX2 analytically ! ! D101 D(21,15,16,2) -87.0376 calculate D2E/DX2 analytically ! ! D102 D(21,15,16,3) -111.7539 calculate D2E/DX2 analytically ! ! D103 D(21,15,16,4) -108.019 calculate D2E/DX2 analytically ! ! D104 D(21,15,16,9) -134.957 calculate D2E/DX2 analytically ! ! D105 D(21,15,16,10) -139.0189 calculate D2E/DX2 analytically ! ! D106 D(21,15,16,17) 0.2547 calculate D2E/DX2 analytically ! ! D107 D(21,15,16,19) 153.8601 calculate D2E/DX2 analytically ! ! D108 D(22,15,16,2) 93.4773 calculate D2E/DX2 analytically ! ! D109 D(22,15,16,3) 68.761 calculate D2E/DX2 analytically ! ! D110 D(22,15,16,4) 72.4959 calculate D2E/DX2 analytically ! ! D111 D(22,15,16,9) 45.5579 calculate D2E/DX2 analytically ! ! D112 D(22,15,16,10) 41.496 calculate D2E/DX2 analytically ! ! D113 D(22,15,16,17) -179.2304 calculate D2E/DX2 analytically ! ! D114 D(22,15,16,19) -25.625 calculate D2E/DX2 analytically ! ! D115 D(16,15,21,18) -0.4431 calculate D2E/DX2 analytically ! ! D116 D(22,15,21,18) 179.1494 calculate D2E/DX2 analytically ! ! D117 D(2,16,17,1) 0.012 calculate D2E/DX2 analytically ! ! D118 D(2,16,17,5) -54.6772 calculate D2E/DX2 analytically ! ! D119 D(2,16,17,6) -25.5316 calculate D2E/DX2 analytically ! ! D120 D(2,16,17,11) -77.1369 calculate D2E/DX2 analytically ! ! D121 D(2,16,17,12) -25.048 calculate D2E/DX2 analytically ! ! D122 D(2,16,17,18) 81.2328 calculate D2E/DX2 analytically ! ! D123 D(2,16,17,20) -127.0531 calculate D2E/DX2 analytically ! ! D124 D(3,16,17,1) 25.5562 calculate D2E/DX2 analytically ! ! D125 D(3,16,17,5) -29.1329 calculate D2E/DX2 analytically ! ! D126 D(3,16,17,6) 0.0127 calculate D2E/DX2 analytically ! ! D127 D(3,16,17,11) -51.5926 calculate D2E/DX2 analytically ! ! D128 D(3,16,17,12) 0.4962 calculate D2E/DX2 analytically ! ! D129 D(3,16,17,18) 106.7771 calculate D2E/DX2 analytically ! ! D130 D(3,16,17,20) -101.5089 calculate D2E/DX2 analytically ! ! D131 D(4,16,17,1) 54.7015 calculate D2E/DX2 analytically ! ! D132 D(4,16,17,5) 0.0123 calculate D2E/DX2 analytically ! ! D133 D(4,16,17,6) 29.1579 calculate D2E/DX2 analytically ! ! D134 D(4,16,17,11) -22.4473 calculate D2E/DX2 analytically ! ! D135 D(4,16,17,12) 29.6415 calculate D2E/DX2 analytically ! ! D136 D(4,16,17,18) 135.9223 calculate D2E/DX2 analytically ! ! D137 D(4,16,17,20) -72.3636 calculate D2E/DX2 analytically ! ! D138 D(9,16,17,1) 25.0865 calculate D2E/DX2 analytically ! ! D139 D(9,16,17,5) -29.6027 calculate D2E/DX2 analytically ! ! D140 D(9,16,17,6) -0.4571 calculate D2E/DX2 analytically ! ! D141 D(9,16,17,11) -52.0624 calculate D2E/DX2 analytically ! ! D142 D(9,16,17,12) 0.0265 calculate D2E/DX2 analytically ! ! D143 D(9,16,17,18) 106.3073 calculate D2E/DX2 analytically ! ! D144 D(9,16,17,20) -101.9786 calculate D2E/DX2 analytically ! ! D145 D(10,16,17,1) 77.1744 calculate D2E/DX2 analytically ! ! D146 D(10,16,17,5) 22.4852 calculate D2E/DX2 analytically ! ! D147 D(10,16,17,6) 51.6308 calculate D2E/DX2 analytically ! ! D148 D(10,16,17,11) 0.0255 calculate D2E/DX2 analytically ! ! D149 D(10,16,17,12) 52.1144 calculate D2E/DX2 analytically ! ! D150 D(10,16,17,18) 158.3952 calculate D2E/DX2 analytically ! ! D151 D(10,16,17,20) -49.8907 calculate D2E/DX2 analytically ! ! D152 D(15,16,17,1) -81.1936 calculate D2E/DX2 analytically ! ! D153 D(15,16,17,5) -135.8828 calculate D2E/DX2 analytically ! ! D154 D(15,16,17,6) -106.7372 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,11) -158.3424 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,12) -106.2536 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,18) 0.0272 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,20) 151.7413 calculate D2E/DX2 analytically ! ! D159 D(19,16,17,1) 127.1232 calculate D2E/DX2 analytically ! ! D160 D(19,16,17,5) 72.434 calculate D2E/DX2 analytically ! ! D161 D(19,16,17,6) 101.5796 calculate D2E/DX2 analytically ! ! D162 D(19,16,17,11) 49.9743 calculate D2E/DX2 analytically ! ! D163 D(19,16,17,12) 102.0632 calculate D2E/DX2 analytically ! ! D164 D(19,16,17,18) -151.656 calculate D2E/DX2 analytically ! ! D165 D(19,16,17,20) 0.0581 calculate D2E/DX2 analytically ! ! D166 D(1,17,18,21) 87.0012 calculate D2E/DX2 analytically ! ! D167 D(1,17,18,23) -93.609 calculate D2E/DX2 analytically ! ! D168 D(5,17,18,21) 108.008 calculate D2E/DX2 analytically ! ! D169 D(5,17,18,23) -72.6022 calculate D2E/DX2 analytically ! ! D170 D(6,17,18,21) 111.7291 calculate D2E/DX2 analytically ! ! D171 D(6,17,18,23) -68.8811 calculate D2E/DX2 analytically ! ! D172 D(11,17,18,21) 139.0148 calculate D2E/DX2 analytically ! ! D173 D(11,17,18,23) -41.5954 calculate D2E/DX2 analytically ! ! D174 D(12,17,18,21) 134.9426 calculate D2E/DX2 analytically ! ! D175 D(12,17,18,23) -45.6676 calculate D2E/DX2 analytically ! ! D176 D(16,17,18,21) -0.3008 calculate D2E/DX2 analytically ! ! D177 D(16,17,18,23) 179.089 calculate D2E/DX2 analytically ! ! D178 D(20,17,18,21) -153.9311 calculate D2E/DX2 analytically ! ! D179 D(20,17,18,23) 25.4587 calculate D2E/DX2 analytically ! ! D180 D(17,18,21,15) 0.4602 calculate D2E/DX2 analytically ! ! D181 D(23,18,21,15) -179.0568 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 0.846234 -0.697992 1.436473 2 6 0 0.847269 0.699238 1.435834 3 6 0 1.304596 1.357112 0.296288 4 6 0 2.401945 0.760251 -0.516911 5 6 0 2.401548 -0.762732 -0.515458 6 6 0 1.302853 -1.357477 0.297516 7 1 0 0.348429 -1.252691 2.246296 8 1 0 0.350740 1.255613 2.245358 9 1 0 1.155460 2.444232 0.190808 10 1 0 2.351308 1.142022 -1.571179 11 1 0 2.352665 -1.146608 -1.569063 12 1 0 1.152122 -2.444471 0.192894 13 1 0 3.377099 1.128598 -0.090908 14 1 0 3.375872 -1.130689 -0.087153 15 6 0 -1.466835 1.140014 -0.243668 16 6 0 -0.277162 0.703901 -1.026186 17 6 0 -0.277510 -0.704626 -1.025392 18 6 0 -1.467809 -1.139294 -0.242922 19 1 0 0.142003 1.347960 -1.803361 20 1 0 0.142125 -1.349778 -1.801416 21 8 0 -2.155991 0.000732 0.217277 22 8 0 -1.948098 2.220197 0.058592 23 8 0 -1.950737 -2.219001 0.058415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.394487 1.393022 0.000000 4 C 2.891785 2.496789 1.490540 0.000000 5 C 2.496643 2.891484 2.521105 1.522984 0.000000 6 C 1.393070 2.394452 2.714589 2.521124 1.490563 7 H 1.100597 2.171570 3.395270 3.988004 3.476009 8 H 2.171724 1.100647 2.172330 3.476055 3.987685 9 H 3.394241 2.165658 1.102360 2.211421 3.512287 10 H 3.833649 3.391211 2.151581 1.122405 2.178338 11 H 3.391730 3.834419 3.293417 2.178432 1.122423 12 H 2.165697 3.394222 3.806044 3.512282 2.211577 13 H 3.474853 2.985855 2.120709 1.126092 2.170040 14 H 2.984583 3.473033 3.259810 2.169995 1.126120 15 C 3.398739 2.893111 2.831875 3.896966 4.319571 16 C 3.048281 2.706642 2.162772 2.727664 3.096343 17 C 2.706219 3.048540 2.915589 3.095787 2.727775 18 C 2.893080 3.399707 3.769485 4.319530 3.897177 19 H 3.895945 3.377962 2.400049 2.666026 3.349516 20 H 3.377058 3.895573 3.616484 3.347979 2.665202 21 O 3.314816 3.315473 3.717751 4.678748 4.678775 22 O 4.268802 3.467591 3.373638 4.624448 5.305357 23 O 3.469230 4.271093 4.841731 5.305919 4.625195 6 7 8 9 10 6 C 0.000000 7 H 2.172475 0.000000 8 H 3.395415 2.508306 0.000000 9 H 3.806060 4.306224 2.506305 0.000000 10 H 3.292229 4.931459 4.310583 2.496076 0.000000 11 H 2.151903 4.311053 4.932360 4.174275 2.288631 12 H 1.102371 2.506536 4.306443 4.888704 4.172880 13 H 3.260972 4.506207 3.825326 2.597294 1.801008 14 H 2.120569 3.824302 4.504051 4.217529 2.901255 15 C 3.768489 3.901300 3.084185 2.960774 4.042338 16 C 2.915118 3.863775 3.376633 2.561685 2.719893 17 C 2.161908 3.375813 3.864588 3.667131 3.258630 18 C 2.831297 3.083470 3.903107 4.462210 4.642662 19 H 3.616718 4.817232 4.055149 2.491108 2.230996 20 H 2.398514 4.054129 4.817465 4.403444 3.338048 21 O 3.716823 3.458339 3.459992 4.115471 4.981652 22 O 4.839991 4.703301 3.316176 3.114442 4.722658 23 O 3.374202 3.317641 4.706640 5.604616 5.697336 11 12 13 14 15 11 H 0.000000 12 H 2.496045 0.000000 13 H 2.900167 4.218754 0.000000 14 H 1.800906 2.597983 2.259290 0.000000 15 C 4.644770 4.460724 4.846356 5.350925 0.000000 16 C 3.261148 3.666233 3.795884 4.194301 1.489245 17 C 2.721901 2.560299 4.194060 3.795922 2.329867 18 C 4.044097 2.959301 5.351596 4.846193 2.279308 19 H 3.341375 4.403171 3.666942 4.421197 2.250387 20 H 2.231984 2.489121 4.419643 3.666581 3.348790 21 O 4.983510 4.113785 5.655276 5.654583 1.409032 22 O 5.699228 5.602547 5.437984 6.292403 1.220562 23 O 4.724190 3.113946 6.294009 5.438601 3.407110 16 17 18 19 20 16 C 0.000000 17 C 1.408527 0.000000 18 C 2.329917 1.489297 0.000000 19 H 1.092937 2.234801 3.348566 0.000000 20 H 2.234812 1.092945 2.250576 2.697739 0.000000 21 O 2.360222 2.360179 1.408914 3.343468 3.343701 22 O 2.503583 3.538428 3.407018 2.931926 4.535790 23 O 3.538442 2.503529 1.220570 4.535304 2.931653 21 22 23 21 O 0.000000 22 O 2.234821 0.000000 23 O 2.234856 4.439199 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 0.846234 -0.697992 1.436473 2 6 0 0.847269 0.699238 1.435834 3 6 0 1.304596 1.357112 0.296288 4 6 0 2.401945 0.760251 -0.516911 5 6 0 2.401548 -0.762732 -0.515458 6 6 0 1.302853 -1.357477 0.297516 7 1 0 0.348429 -1.252691 2.246296 8 1 0 0.350740 1.255613 2.245358 9 1 0 1.155460 2.444232 0.190808 10 1 0 2.351308 1.142022 -1.571179 11 1 0 2.352665 -1.146608 -1.569063 12 1 0 1.152122 -2.444471 0.192894 13 1 0 3.377099 1.128598 -0.090908 14 1 0 3.375872 -1.130689 -0.087153 15 6 0 -1.466835 1.140014 -0.243668 16 6 0 -0.277162 0.703901 -1.026186 17 6 0 -0.277510 -0.704626 -1.025392 18 6 0 -1.467809 -1.139294 -0.242922 19 1 0 0.142003 1.347960 -1.803361 20 1 0 0.142125 -1.349778 -1.801416 21 8 0 -2.155991 0.000732 0.217277 22 8 0 -1.948098 2.220197 0.058592 23 8 0 -1.950737 -2.219001 0.058415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577927 0.8579091 0.6508325 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.4748913925 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671563094 A.U. after 16 cycles Convg = 0.3338D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422493. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.25D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 8.77D-02 7.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 3.22D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 6.02D-07 1.51D-04. 50 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 7.80D-10 3.81D-06. 1 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.07D-12 1.46D-07. Inverted reduced A of dimension 315 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19841 -19.14156 -19.14155 -10.32383 -10.32381 Alpha occ. eigenvalues -- -10.23793 -10.23790 -10.23270 -10.23220 -10.22242 Alpha occ. eigenvalues -- -10.22220 -10.21135 -10.21081 -1.11399 -1.04312 Alpha occ. eigenvalues -- -1.00116 -0.88517 -0.81588 -0.77801 -0.77767 Alpha occ. eigenvalues -- -0.68095 -0.64025 -0.62702 -0.60722 -0.57685 Alpha occ. eigenvalues -- -0.53903 -0.50092 -0.49576 -0.48874 -0.46699 Alpha occ. eigenvalues -- -0.46129 -0.45215 -0.43709 -0.43247 -0.42400 Alpha occ. eigenvalues -- -0.42109 -0.39535 -0.39233 -0.37645 -0.36890 Alpha occ. eigenvalues -- -0.36099 -0.34774 -0.30568 -0.29585 -0.26611 Alpha occ. eigenvalues -- -0.26134 -0.24775 Alpha virt. eigenvalues -- -0.06254 -0.05625 0.01076 0.04501 0.05223 Alpha virt. eigenvalues -- 0.08423 0.09717 0.09848 0.12426 0.13496 Alpha virt. eigenvalues -- 0.13561 0.14866 0.16613 0.16976 0.17182 Alpha virt. eigenvalues -- 0.19122 0.21458 0.21598 0.22231 0.25199 Alpha virt. eigenvalues -- 0.27491 0.28180 0.29994 0.31301 0.38223 Alpha virt. eigenvalues -- 0.39910 0.41623 0.44839 0.45190 0.46600 Alpha virt. eigenvalues -- 0.48352 0.50126 0.52750 0.53593 0.54224 Alpha virt. eigenvalues -- 0.55821 0.56403 0.57449 0.59505 0.61914 Alpha virt. eigenvalues -- 0.62181 0.64064 0.65033 0.65397 0.67184 Alpha virt. eigenvalues -- 0.69726 0.71829 0.73810 0.75508 0.77840 Alpha virt. eigenvalues -- 0.77930 0.78046 0.80658 0.81109 0.81903 Alpha virt. eigenvalues -- 0.82647 0.83120 0.83547 0.84203 0.85171 Alpha virt. eigenvalues -- 0.85878 0.86679 0.89545 0.89678 0.91170 Alpha virt. eigenvalues -- 0.93863 0.94794 0.98142 1.00023 1.02010 Alpha virt. eigenvalues -- 1.03843 1.05666 1.06823 1.07404 1.08333 Alpha virt. eigenvalues -- 1.13767 1.16519 1.18795 1.20705 1.23727 Alpha virt. eigenvalues -- 1.24796 1.34668 1.35141 1.35397 1.38824 Alpha virt. eigenvalues -- 1.41215 1.41801 1.42896 1.45460 1.49292 Alpha virt. eigenvalues -- 1.50453 1.53752 1.55045 1.63605 1.63888 Alpha virt. eigenvalues -- 1.67072 1.72687 1.74115 1.74490 1.75801 Alpha virt. eigenvalues -- 1.76631 1.79679 1.80879 1.81912 1.83498 Alpha virt. eigenvalues -- 1.83505 1.85631 1.86075 1.87619 1.90424 Alpha virt. eigenvalues -- 1.92783 1.94028 1.97982 1.99238 2.02141 Alpha virt. eigenvalues -- 2.03920 2.04556 2.06168 2.07391 2.11829 Alpha virt. eigenvalues -- 2.12715 2.14608 2.21578 2.21685 2.26783 Alpha virt. eigenvalues -- 2.26841 2.28625 2.30123 2.32538 2.34744 Alpha virt. eigenvalues -- 2.38045 2.39147 2.41985 2.42179 2.44299 Alpha virt. eigenvalues -- 2.52358 2.57017 2.58450 2.62061 2.64493 Alpha virt. eigenvalues -- 2.65610 2.66224 2.67678 2.68528 2.70070 Alpha virt. eigenvalues -- 2.71758 2.76365 2.81110 2.87453 2.91526 Alpha virt. eigenvalues -- 2.99007 3.02152 3.10644 3.13156 3.21270 Alpha virt. eigenvalues -- 4.03942 4.09898 4.12343 4.18838 4.23800 Alpha virt. eigenvalues -- 4.36272 4.41461 4.42520 4.52071 4.54402 Alpha virt. eigenvalues -- 4.56271 4.76868 4.93590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902315 0.542536 -0.041417 -0.028841 -0.032825 0.524761 2 C 0.542536 4.902000 0.524922 -0.032828 -0.028799 -0.041444 3 C -0.041417 0.524922 4.996009 0.373091 -0.034029 -0.022781 4 C -0.028841 -0.032828 0.373091 5.076339 0.326625 -0.033985 5 C -0.032825 -0.028799 -0.034029 0.326625 5.076283 0.373101 6 C 0.524761 -0.041444 -0.022781 -0.033985 0.373101 4.996412 7 H 0.371824 -0.043633 0.005408 -0.000099 0.004940 -0.046663 8 H -0.043640 0.371815 -0.046659 0.004943 -0.000100 0.005410 9 H 0.006224 -0.035894 0.365033 -0.045567 0.005078 0.000204 10 H 0.000722 0.003854 -0.036389 0.364401 -0.033353 0.001786 11 H 0.003857 0.000719 0.001801 -0.033348 0.364421 -0.036340 12 H -0.035904 0.006225 0.000205 0.005077 -0.045543 0.365024 13 H 0.001888 -0.005276 -0.036530 0.371539 -0.033665 0.001871 14 H -0.005299 0.001898 0.001856 -0.033671 0.371553 -0.036563 15 C -0.001306 -0.004624 -0.012067 0.001279 0.000132 0.000407 16 C -0.039022 -0.008335 0.126117 -0.019763 -0.012849 -0.023946 17 C -0.008397 -0.038984 -0.023937 -0.012853 -0.019764 0.126124 18 C -0.004636 -0.001302 0.000407 0.000130 0.001279 -0.012064 19 H 0.000961 0.000246 -0.013864 -0.004239 -0.000566 0.001358 20 H 0.000250 0.000960 0.001359 -0.000570 -0.004225 -0.013933 21 O 0.002513 0.002487 -0.001245 -0.000014 -0.000014 -0.001255 22 O 0.000150 -0.002482 -0.002202 0.000091 0.000000 0.000021 23 O -0.002482 0.000150 0.000021 0.000000 0.000090 -0.002199 7 8 9 10 11 12 1 C 0.371824 -0.043640 0.006224 0.000722 0.003857 -0.035904 2 C -0.043633 0.371815 -0.035894 0.003854 0.000719 0.006225 3 C 0.005408 -0.046659 0.365033 -0.036389 0.001801 0.000205 4 C -0.000099 0.004943 -0.045567 0.364401 -0.033348 0.005077 5 C 0.004940 -0.000100 0.005078 -0.033353 0.364421 -0.045543 6 C -0.046663 0.005410 0.000204 0.001786 -0.036340 0.365024 7 H 0.551787 -0.005986 -0.000111 0.000013 -0.000143 -0.006018 8 H -0.005986 0.551820 -0.006021 -0.000143 0.000013 -0.000111 9 H -0.000111 -0.006021 0.555328 -0.001688 -0.000168 0.000000 10 H 0.000013 -0.000143 -0.001688 0.596142 -0.011641 -0.000168 11 H -0.000143 0.000013 -0.000168 -0.011641 0.596034 -0.001700 12 H -0.006018 -0.000111 0.000000 -0.000168 -0.001700 0.555325 13 H 0.000003 -0.000089 -0.001216 -0.033840 0.004479 -0.000108 14 H -0.000089 0.000003 -0.000108 0.004490 -0.033842 -0.001208 15 C -0.000083 0.001809 -0.000022 0.000376 -0.000031 -0.000036 16 C 0.000054 0.000766 -0.016950 -0.007612 0.001524 0.001807 17 C 0.000766 0.000054 0.001799 0.001534 -0.007583 -0.017013 18 C 0.001819 -0.000083 -0.000036 -0.000031 0.000372 -0.000024 19 H 0.000009 -0.000099 -0.000482 0.006169 -0.000401 -0.000056 20 H -0.000099 0.000009 -0.000056 -0.000405 0.006171 -0.000490 21 O -0.000330 -0.000329 0.000079 0.000000 0.000000 0.000080 22 O 0.000002 0.000362 0.002961 0.000003 0.000000 0.000000 23 O 0.000360 0.000002 0.000000 0.000000 0.000003 0.002970 13 14 15 16 17 18 1 C 0.001888 -0.005299 -0.001306 -0.039022 -0.008397 -0.004636 2 C -0.005276 0.001898 -0.004624 -0.008335 -0.038984 -0.001302 3 C -0.036530 0.001856 -0.012067 0.126117 -0.023937 0.000407 4 C 0.371539 -0.033671 0.001279 -0.019763 -0.012853 0.000130 5 C -0.033665 0.371553 0.000132 -0.012849 -0.019764 0.001279 6 C 0.001871 -0.036563 0.000407 -0.023946 0.126124 -0.012064 7 H 0.000003 -0.000089 -0.000083 0.000054 0.000766 0.001819 8 H -0.000089 0.000003 0.001809 0.000766 0.000054 -0.000083 9 H -0.001216 -0.000108 -0.000022 -0.016950 0.001799 -0.000036 10 H -0.033840 0.004490 0.000376 -0.007612 0.001534 -0.000031 11 H 0.004479 -0.033842 -0.000031 0.001524 -0.007583 0.000372 12 H -0.000108 -0.001208 -0.000036 0.001807 -0.017013 -0.000024 13 H 0.576370 -0.012924 -0.000045 0.002830 0.000193 0.000005 14 H -0.012924 0.576387 0.000005 0.000193 0.002832 -0.000045 15 C -0.000045 0.000005 4.347880 0.303221 -0.026991 -0.026940 16 C 0.002830 0.000193 0.303221 5.427836 0.360652 -0.026995 17 C 0.000193 0.002832 -0.026991 0.360652 5.427738 0.303233 18 C 0.000005 -0.000045 -0.026940 -0.026995 0.303233 4.347763 19 H 0.000081 0.000019 -0.023718 0.355222 -0.028805 0.003184 20 H 0.000019 0.000080 0.003184 -0.028801 0.355214 -0.023721 21 O 0.000000 0.000000 0.219137 -0.091206 -0.091166 0.219153 22 O -0.000001 0.000000 0.598557 -0.066717 0.002921 0.000587 23 O 0.000000 -0.000001 0.000583 0.002923 -0.066710 0.598578 19 20 21 22 23 1 C 0.000961 0.000250 0.002513 0.000150 -0.002482 2 C 0.000246 0.000960 0.002487 -0.002482 0.000150 3 C -0.013864 0.001359 -0.001245 -0.002202 0.000021 4 C -0.004239 -0.000570 -0.000014 0.000091 0.000000 5 C -0.000566 -0.004225 -0.000014 0.000000 0.000090 6 C 0.001358 -0.013933 -0.001255 0.000021 -0.002199 7 H 0.000009 -0.000099 -0.000330 0.000002 0.000360 8 H -0.000099 0.000009 -0.000329 0.000362 0.000002 9 H -0.000482 -0.000056 0.000079 0.002961 0.000000 10 H 0.006169 -0.000405 0.000000 0.000003 0.000000 11 H -0.000401 0.006171 0.000000 0.000000 0.000003 12 H -0.000056 -0.000490 0.000080 0.000000 0.002970 13 H 0.000081 0.000019 0.000000 -0.000001 0.000000 14 H 0.000019 0.000080 0.000000 0.000000 -0.000001 15 C -0.023718 0.003184 0.219137 0.598557 0.000583 16 C 0.355222 -0.028801 -0.091206 -0.066717 0.002923 17 C -0.028805 0.355214 -0.091166 0.002921 -0.066710 18 C 0.003184 -0.023721 0.219153 0.000587 0.598578 19 H 0.520835 -0.002789 0.002133 0.000169 -0.000026 20 H -0.002789 0.520894 0.002133 -0.000026 0.000169 21 O 0.002133 0.002133 8.344910 -0.078193 -0.078184 22 O 0.000169 -0.000026 -0.078193 8.012512 -0.000041 23 O -0.000026 0.000169 -0.078184 -0.000041 8.012486 Mulliken atomic charges: 1 1 C -0.114233 2 C -0.114211 3 C -0.125109 4 C -0.277738 5 C -0.277770 6 C -0.125306 7 H 0.166269 8 H 0.166254 9 H 0.171611 10 H 0.145782 11 H 0.145804 12 H 0.171665 13 H 0.164416 14 H 0.164433 15 C 0.619294 16 C -0.240946 17 C -0.240858 18 C 0.619366 19 H 0.184659 20 H 0.184671 21 O -0.450687 22 O -0.468674 23 O -0.468692 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052036 2 C 0.052042 3 C 0.046503 4 C 0.032460 5 C 0.032466 6 C 0.046359 15 C 0.619294 16 C -0.056287 17 C -0.056187 18 C 0.619366 21 O -0.450687 22 O -0.468674 23 O -0.468692 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.510187 2 C -0.510386 3 C -0.450646 4 C -0.992529 5 C -0.993249 6 C -0.450433 7 H 0.517152 8 H 0.517399 9 H 0.506495 10 H 0.408837 11 H 0.409670 12 H 0.506188 13 H 0.628592 14 H 0.628282 15 C -0.425308 16 C -0.566194 17 C -0.565728 18 C -0.426008 19 H 0.523750 20 H 0.523510 21 O -0.074002 22 O 0.397107 23 O 0.397690 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006965 2 C 0.007013 3 C 0.055848 4 C 0.044900 5 C 0.044703 6 C 0.055755 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.425308 16 C -0.042444 17 C -0.042218 18 C -0.426008 19 H 0.000000 20 H 0.000000 21 O -0.074002 22 O 0.397107 23 O 0.397690 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1900.0386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5268 Y= -0.0026 Z= -1.5922 Tot= 6.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4614 YY= -82.1992 ZZ= -69.3092 XY= -0.0036 XZ= 0.6233 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4715 YY= -4.2092 ZZ= 8.6807 XY= -0.0036 XZ= 0.6233 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4377 YYY= -0.0210 ZZZ= 1.9471 XYY= 27.9427 XXY= 0.0332 XXZ= -8.4594 XZZ= -8.5064 YZZ= 0.0086 YYZ= -1.8377 XYZ= 0.0096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.6327 YYYY= -838.6825 ZZZZ= -357.5732 XXXY= -0.0824 XXXZ= 7.6619 YYYX= 0.0287 YYYZ= 0.0119 ZZZX= -15.3104 ZZZY= 0.0043 XXYY= -393.0702 XXZZ= -278.5351 YYZZ= -179.1026 XXYZ= -0.0078 YYXZ= 0.8871 ZZXY= -0.0001 N-N= 8.174748913925D+02 E-N=-3.062101377243D+03 KE= 6.068792272787D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.273 0.053 225.965 13.722 -0.006 167.633 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 0.002439844 0.003305629 0.021369700 2 6 0.002438700 -0.003246020 0.021408941 3 6 -0.019260734 0.012886777 -0.007530638 4 6 0.023748491 0.020284869 -0.014190576 5 6 0.023807624 -0.020347889 -0.014079367 6 6 -0.019312158 -0.012885337 -0.007499958 7 1 0.002389050 0.004814442 -0.008290849 8 1 0.002366409 -0.004865725 -0.008311327 9 1 0.002202436 -0.009142271 0.004285949 10 1 0.003694750 -0.002397576 0.015844879 11 1 0.003619314 0.002438376 0.015853289 12 1 0.002248439 0.009144144 0.004295333 13 1 -0.013872639 -0.003047050 -0.007553307 14 1 -0.013868433 0.003038408 -0.007578441 15 6 -0.035678183 0.020561176 0.012785390 16 6 0.000681250 0.010408883 0.001274033 17 6 0.000740444 -0.010387090 0.001303902 18 6 -0.035774586 -0.020546362 0.012578634 19 1 -0.007076537 -0.004837122 0.003355441 20 1 -0.007147334 0.004855356 0.003308603 21 8 0.032205586 -0.000018924 -0.011636221 22 8 0.024667362 -0.015907704 -0.015553099 23 8 0.024740904 0.015891009 -0.015440310 ------------------------------------------------------------------- Cartesian Forces: Max 0.035774586 RMS 0.013962234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027658932 RMS 0.004397281 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 --- -0.01372 0.00013 0.00095 0.00260 0.00334 Eigenvalues --- 0.00399 0.00564 0.00591 0.00636 0.00904 Eigenvalues --- 0.00967 0.01108 0.01151 0.01228 0.01270 Eigenvalues --- 0.01480 0.01566 0.01815 0.01876 0.02057 Eigenvalues --- 0.02121 0.02268 0.02534 0.02540 0.02608 Eigenvalues --- 0.03232 0.03293 0.04064 0.04481 0.04684 Eigenvalues --- 0.04991 0.05316 0.06914 0.07149 0.08955 Eigenvalues --- 0.09494 0.09527 0.10751 0.12493 0.15078 Eigenvalues --- 0.17013 0.19024 0.21344 0.22504 0.23034 Eigenvalues --- 0.23797 0.24187 0.24389 0.25330 0.25693 Eigenvalues --- 0.26290 0.27577 0.27750 0.28343 0.29127 Eigenvalues --- 0.30375 0.30828 0.32465 0.33398 0.33643 Eigenvalues --- 0.43317 0.80576 0.81544 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.33427 -0.33253 -0.23150 -0.23000 -0.15456 R24 R20 R15 D10 D28 1 -0.15306 -0.14441 -0.14358 0.13695 -0.13632 RFO step: Lambda0=2.488531288D-03 Lambda=-2.07048639D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.01430728 RMS(Int)= 0.00032488 Iteration 2 RMS(Cart)= 0.00028918 RMS(Int)= 0.00011585 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00195 0.00000 0.00535 0.00525 2.64564 R2 2.63252 0.00642 0.00000 -0.00351 -0.00382 2.62870 R3 2.07983 -0.00961 0.00000 -0.01702 -0.01702 2.06280 R4 5.11401 0.00606 0.00000 0.09115 0.09114 5.20515 R5 2.63243 0.00643 0.00000 -0.00345 -0.00375 2.62868 R6 2.07992 -0.00964 0.00000 -0.01709 -0.01709 2.06283 R7 5.11481 0.00606 0.00000 0.09098 0.09097 5.20578 R8 2.81671 0.00878 0.00000 0.02451 0.02453 2.84124 R9 2.08316 -0.00680 0.00000 -0.01786 -0.01810 2.06506 R10 4.08705 -0.00087 0.00000 0.09441 0.09439 4.18143 R11 4.53544 -0.00194 0.00000 0.05111 0.05134 4.58677 R12 2.87802 0.01239 0.00000 0.03688 0.03706 2.91508 R13 2.12104 -0.01371 0.00000 -0.03354 -0.03370 2.08734 R14 2.12801 -0.01587 0.00000 -0.03463 -0.03463 2.09337 R15 5.15454 0.00258 0.00000 0.06030 0.05993 5.21447 R16 5.03806 -0.00036 0.00000 0.02039 0.02039 5.05845 R17 2.81676 0.00884 0.00000 0.02451 0.02452 2.84128 R18 2.12107 -0.01371 0.00000 -0.03356 -0.03372 2.08735 R19 2.12806 -0.01587 0.00000 -0.03466 -0.03466 2.09340 R20 5.15475 0.00257 0.00000 0.06053 0.06017 5.21491 R21 5.03650 -0.00027 0.00000 0.02100 0.02102 5.05752 R22 2.08318 -0.00683 0.00000 -0.01788 -0.01812 2.06506 R23 4.08541 -0.00088 0.00000 0.09484 0.09482 4.18023 R24 4.53253 -0.00189 0.00000 0.05149 0.05172 4.58425 R25 4.84088 -0.00242 0.00000 0.07014 0.07040 4.91128 R26 5.13985 0.00077 0.00000 0.03493 0.03519 5.17504 R27 5.14365 0.00072 0.00000 0.03482 0.03508 5.17873 R28 4.83826 -0.00240 0.00000 0.07066 0.07092 4.90918 R29 2.81427 -0.00850 0.00000 -0.01271 -0.01274 2.80153 R30 2.66268 -0.00625 0.00000 -0.01207 -0.01201 2.65067 R31 2.30653 -0.02766 0.00000 -0.02436 -0.02436 2.28217 R32 2.66173 0.00589 0.00000 -0.01919 -0.01934 2.64239 R33 2.06535 -0.00551 0.00000 -0.01484 -0.01489 2.05046 R34 2.81436 -0.00853 0.00000 -0.01280 -0.01282 2.80155 R35 2.06537 -0.00546 0.00000 -0.01483 -0.01487 2.05050 R36 2.66246 -0.00625 0.00000 -0.01198 -0.01192 2.65054 R37 2.30654 -0.02766 0.00000 -0.02436 -0.02436 2.28218 A1 2.06325 0.00125 0.00000 0.00560 0.00562 2.06887 A2 2.09980 -0.00056 0.00000 -0.00266 -0.00297 2.09682 A3 1.57314 0.00076 0.00000 -0.00247 -0.00244 1.57070 A4 2.10743 -0.00102 0.00000 -0.00645 -0.00641 2.10102 A5 2.07181 0.00005 0.00000 -0.01959 -0.01959 2.05221 A6 2.06335 0.00124 0.00000 0.00560 0.00562 2.06897 A7 2.09998 -0.00056 0.00000 -0.00273 -0.00304 2.09694 A8 1.57263 0.00077 0.00000 -0.00240 -0.00236 1.57027 A9 2.10719 -0.00100 0.00000 -0.00639 -0.00635 2.10084 A10 2.07230 0.00004 0.00000 -0.01964 -0.01965 2.05265 A11 2.09311 -0.00003 0.00000 0.00581 0.00573 2.09884 A12 2.09393 0.00093 0.00000 -0.00379 -0.00399 2.08993 A13 2.15894 0.00034 0.00000 -0.00364 -0.00366 2.15529 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-0.02753 2.19119 D160 1.26421 -0.00072 0.00000 -0.01807 -0.01815 1.24606 D161 1.77290 0.00142 0.00000 -0.01556 -0.01571 1.75719 D162 0.87222 0.00224 0.00000 -0.00652 -0.00664 0.86557 D163 1.78134 0.00174 0.00000 -0.00920 -0.00944 1.77190 D164 -2.64690 0.00144 0.00000 -0.02131 -0.02141 -2.66830 D165 0.00101 -0.00003 0.00000 -0.00006 -0.00006 0.00095 D166 1.51846 -0.00211 0.00000 -0.01425 -0.01428 1.50417 D167 -1.63379 -0.00108 0.00000 -0.00013 -0.00024 -1.63402 D168 1.88510 0.00182 0.00000 -0.00760 -0.00774 1.87736 D169 -1.26715 0.00285 0.00000 0.00652 0.00631 -1.26084 D170 1.95004 -0.00048 0.00000 -0.01983 -0.01983 1.93022 D171 -1.20220 0.00055 0.00000 -0.00571 -0.00578 -1.20798 D172 2.42627 -0.00071 0.00000 -0.02466 -0.02456 2.40171 D173 -0.72598 0.00033 0.00000 -0.01054 -0.01051 -0.73649 D174 2.35519 -0.00208 0.00000 -0.03222 -0.03215 2.32305 D175 -0.79705 -0.00104 0.00000 -0.01810 -0.01810 -0.81515 D176 -0.00525 -0.00125 0.00000 -0.01754 -0.01753 -0.02278 D177 3.12569 -0.00021 0.00000 -0.00342 -0.00348 3.12221 D178 -2.68660 -0.00049 0.00000 -0.04185 -0.04175 -2.72836 D179 0.44434 0.00055 0.00000 -0.02774 -0.02770 0.41663 D180 0.00803 0.00209 0.00000 0.02870 0.02898 0.03701 D181 -3.12513 0.00152 0.00000 0.01812 0.01766 -3.10747 Item Value Threshold Converged? Maximum Force 0.027659 0.000450 NO RMS Force 0.004397 0.000300 NO Maximum Displacement 0.086682 0.001800 NO RMS Displacement 0.014289 0.001200 NO Predicted change in Energy=-8.524847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864647 -0.699452 1.456819 2 6 0 0.865645 0.700558 1.456187 3 6 0 1.312627 1.364399 0.318421 4 6 0 2.406373 0.770079 -0.524833 5 6 0 2.405993 -0.772515 -0.523361 6 6 0 1.310979 -1.364838 0.319686 7 1 0 0.356787 -1.246819 2.253081 8 1 0 0.358942 1.249483 2.252136 9 1 0 1.155302 2.441510 0.222212 10 1 0 2.345495 1.157025 -1.557620 11 1 0 2.346697 -1.161471 -1.555492 12 1 0 1.152221 -2.441808 0.224246 13 1 0 3.369533 1.132749 -0.115031 14 1 0 3.368395 -1.134756 -0.111362 15 6 0 -1.482919 1.141715 -0.255908 16 6 0 -0.303933 0.698807 -1.037988 17 6 0 -0.304367 -0.699487 -1.037250 18 6 0 -1.483921 -1.140869 -0.255146 19 1 0 0.122759 1.346186 -1.797059 20 1 0 0.122570 -1.348162 -1.795099 21 8 0 -2.145940 0.000831 0.219781 22 8 0 -1.916584 2.236359 0.012722 23 8 0 -1.919172 -2.235012 0.012992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400010 0.000000 3 C 2.399191 1.391040 0.000000 4 C 2.909190 2.510601 1.503520 0.000000 5 C 2.510419 2.908819 2.543708 1.542595 0.000000 6 C 1.391051 2.399128 2.729238 2.543810 1.503540 7 H 1.091589 2.164776 3.387478 3.998186 3.483223 8 H 2.164859 1.091605 2.159161 3.483297 3.997784 9 H 3.387385 2.153488 1.092783 2.217417 3.528465 10 H 3.837481 3.388414 2.151592 1.104574 2.190086 11 H 3.388798 3.838083 3.310720 2.190138 1.104580 12 H 2.153541 3.387369 3.810749 3.528489 2.217521 13 H 3.478811 2.987469 2.114805 1.107765 2.173746 14 H 2.986208 3.476974 3.264455 2.173669 1.107781 15 C 3.440115 2.939667 2.862607 3.916252 4.342746 16 C 3.089461 2.754783 2.212719 2.759379 3.126233 17 C 2.754446 3.089706 2.951634 3.125750 2.759614 18 C 2.939633 3.440926 3.798161 4.342677 3.916511 19 H 3.914429 3.398871 2.427215 2.676818 3.365169 20 H 3.398010 3.914112 3.638844 3.363967 2.676323 21 O 3.329308 3.329860 3.718970 4.676511 4.676583 22 O 4.294141 3.490426 3.358805 4.596401 5.293901 23 O 3.491737 4.295997 4.847017 5.294352 4.597132 6 7 8 9 10 6 C 0.000000 7 H 2.159266 0.000000 8 H 3.387538 2.496304 0.000000 9 H 3.810777 4.285538 2.485097 0.000000 10 H 3.309727 4.924923 4.297578 2.496850 0.000000 11 H 2.151828 4.297936 4.925637 4.190600 2.318497 12 H 1.092784 2.485334 4.285704 4.883319 4.189337 13 H 3.265664 4.510758 3.831548 2.594110 1.769267 14 H 2.114640 3.830527 4.508606 4.218854 2.896592 15 C 3.797364 3.922326 3.113575 2.979644 4.043691 16 C 2.951246 3.879839 3.401112 2.598939 2.738512 17 C 2.212082 3.400438 3.880531 3.685477 3.277071 18 C 2.862177 3.112978 3.923823 4.475132 4.652008 19 H 3.638973 4.814777 4.057230 2.518598 2.243584 20 H 2.425883 4.056216 4.814949 4.415619 3.357640 21 O 3.718242 3.457540 3.458907 4.105499 4.966782 22 O 4.845617 4.724400 3.341694 3.085848 4.668646 23 O 3.359336 3.342830 4.727079 5.600537 5.670989 11 12 13 14 15 11 H 0.000000 12 H 2.496699 0.000000 13 H 2.895611 4.220075 0.000000 14 H 1.769206 2.594696 2.267508 0.000000 15 C 4.653981 4.473940 4.854505 5.360826 0.000000 16 C 3.279373 3.684710 3.812415 4.207919 1.482505 17 C 2.740464 2.597826 4.207745 3.812599 2.321530 18 C 4.045362 2.978507 5.361435 4.854450 2.282584 19 H 3.360446 4.415242 3.662829 4.419367 2.234984 20 H 2.244773 2.516743 4.418179 3.662771 3.338590 21 O 4.968534 4.104189 5.640371 5.639779 1.402674 22 O 5.672752 5.598888 5.401603 6.269834 1.207673 23 O 4.670147 3.085587 6.271251 5.402258 3.415392 16 17 18 19 20 16 C 0.000000 17 C 1.398295 0.000000 18 C 2.321556 1.482515 0.000000 19 H 1.085059 2.223629 3.338316 0.000000 20 H 2.223782 1.085076 2.235003 2.694348 0.000000 21 O 2.337123 2.337084 1.402606 3.320334 3.320491 22 O 2.463473 3.510111 3.415351 2.868211 4.502794 23 O 3.510107 2.463420 1.207679 4.502304 2.867822 21 22 23 21 O 0.000000 22 O 2.256782 0.000000 23 O 2.256807 4.471371 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 0.881613 -0.699575 1.449616 2 6 0 0.882512 0.700434 1.449127 3 6 0 1.312925 1.364431 0.305079 4 6 0 2.394381 0.770276 -0.553994 5 6 0 2.394121 -0.772318 -0.552689 6 6 0 1.311470 -1.364806 0.306064 7 1 0 0.385375 -1.247065 2.253090 8 1 0 0.387356 1.249238 2.252392 9 1 0 1.154153 2.441542 0.211279 10 1 0 2.318524 1.157333 -1.585748 11 1 0 2.319907 -1.161163 -1.583897 12 1 0 1.151416 -2.441776 0.212813 13 1 0 3.363352 1.132964 -0.158145 14 1 0 3.362413 -1.134541 -0.154714 15 6 0 -1.490632 1.141626 -0.228723 16 6 0 -0.323070 0.698883 -1.027847 17 6 0 -0.323403 -0.699412 -1.027259 18 6 0 -1.491476 -1.140958 -0.228201 19 1 0 0.092541 1.346374 -1.792946 20 1 0 0.092555 -1.347974 -1.791284 21 8 0 -2.146621 0.000645 0.256392 22 8 0 -1.920432 2.236212 0.046283 23 8 0 -1.922727 -2.235159 0.046091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410699 0.8561079 0.6491094 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1682138789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680042075 A.U. after 13 cycles Convg = 0.9539D-08 -V/T = 2.0092 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 0.003991605 0.001149350 0.010621609 2 6 0.004001994 -0.001118075 0.010630824 3 6 -0.010560672 0.004010180 -0.004495598 4 6 0.010082655 0.007857613 -0.004696066 5 6 0.010129210 -0.007891783 -0.004644193 6 6 -0.010578474 -0.004007294 -0.004485380 7 1 0.000142950 0.001885506 -0.003519060 8 1 0.000125198 -0.001909334 -0.003527982 9 1 0.001393189 -0.003247924 0.002712777 10 1 0.002074036 -0.000535467 0.005973301 11 1 0.002028179 0.000553067 0.005976957 12 1 0.001419863 0.003245651 0.002726493 13 1 -0.004997638 -0.000831938 -0.003040758 14 1 -0.004996827 0.000822909 -0.003052065 15 6 -0.014344330 0.007074393 0.004097138 16 6 0.000152469 0.004673414 -0.000577645 17 6 0.000204351 -0.004680707 -0.000542855 18 6 -0.014411161 -0.007069865 0.003970407 19 1 -0.003538042 -0.001801069 0.000422259 20 1 -0.003589541 0.001836134 0.000381515 21 8 0.014172492 -0.000008295 -0.002480600 22 8 0.008526790 -0.004899814 -0.006261041 23 8 0.008571703 0.004893345 -0.006190037 ------------------------------------------------------------------- Cartesian Forces: Max 0.014411161 RMS 0.005712707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009976490 RMS 0.001701927 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 --- -0.01358 0.00013 0.00095 0.00260 0.00335 Eigenvalues --- 0.00397 0.00564 0.00591 0.00636 0.00905 Eigenvalues --- 0.00966 0.01107 0.01151 0.01222 0.01269 Eigenvalues --- 0.01480 0.01566 0.01814 0.01883 0.02056 Eigenvalues --- 0.02104 0.02268 0.02499 0.02539 0.02597 Eigenvalues --- 0.03231 0.03292 0.04063 0.04482 0.04683 Eigenvalues --- 0.04990 0.05315 0.06911 0.07148 0.08954 Eigenvalues --- 0.09492 0.09526 0.10746 0.12490 0.15076 Eigenvalues --- 0.16997 0.19021 0.21363 0.22537 0.23027 Eigenvalues --- 0.23795 0.24184 0.24386 0.25320 0.25688 Eigenvalues --- 0.26309 0.27577 0.27757 0.28377 0.29123 Eigenvalues --- 0.30371 0.30860 0.32459 0.33398 0.33649 Eigenvalues --- 0.43301 0.80575 0.81719 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.33505 -0.33335 -0.23492 -0.23340 -0.15784 R24 R20 R15 D10 D28 1 -0.15643 -0.14502 -0.14421 0.13477 -0.13415 RFO step: Lambda0=6.704996535D-04 Lambda=-5.68023296D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.01376525 RMS(Int)= 0.00036180 Iteration 2 RMS(Cart)= 0.00032811 RMS(Int)= 0.00014134 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64564 -0.00084 0.00000 0.00449 0.00439 2.65003 R2 2.62870 0.00274 0.00000 -0.00207 -0.00236 2.62634 R3 2.06280 -0.00358 0.00000 -0.00835 -0.00835 2.05445 R4 5.20515 0.00343 0.00000 0.10631 0.10631 5.31145 R5 2.62868 0.00275 0.00000 -0.00204 -0.00233 2.62635 R6 2.06283 -0.00359 0.00000 -0.00838 -0.00838 2.05445 R7 5.20578 0.00343 0.00000 0.10609 0.10609 5.31187 R8 2.84124 0.00374 0.00000 0.01742 0.01728 2.85852 R9 2.06506 -0.00254 0.00000 -0.00933 -0.00955 2.05551 R10 4.18143 -0.00038 0.00000 0.07481 0.07486 4.25629 R11 4.58677 -0.00047 0.00000 0.06618 0.06630 4.65307 R12 2.91508 0.00544 0.00000 0.02510 0.02518 2.94027 R13 2.08734 -0.00513 0.00000 -0.01595 -0.01618 2.07116 R14 2.09337 -0.00574 0.00000 -0.01651 -0.01651 2.07687 R15 5.21447 0.00128 0.00000 0.06388 0.06381 5.27828 R16 5.05845 0.00030 0.00000 0.05701 0.05703 5.11548 R17 2.84128 0.00376 0.00000 0.01739 0.01726 2.85854 R18 2.08735 -0.00513 0.00000 -0.01597 -0.01620 2.07115 R19 2.09340 -0.00574 0.00000 -0.01653 -0.01653 2.07687 R20 5.21491 0.00127 0.00000 0.06395 0.06388 5.27880 R21 5.05752 0.00034 0.00000 0.05771 0.05772 5.11524 R22 2.06506 -0.00254 0.00000 -0.00933 -0.00955 2.05551 R23 4.18023 -0.00039 0.00000 0.07516 0.07520 4.25543 R24 4.58425 -0.00043 0.00000 0.06741 0.06753 4.65178 R25 4.91128 -0.00069 0.00000 0.07442 0.07464 4.98592 R26 5.17504 0.00077 0.00000 0.05429 0.05444 5.22948 R27 5.17873 0.00074 0.00000 0.05375 0.05390 5.23263 R28 4.90918 -0.00068 0.00000 0.07513 0.07534 4.98453 R29 2.80153 -0.00278 0.00000 -0.00568 -0.00572 2.79581 R30 2.65067 -0.00211 0.00000 -0.00540 -0.00530 2.64537 R31 2.28217 -0.00890 0.00000 -0.00994 -0.00994 2.27223 R32 2.64239 0.00263 0.00000 -0.01071 -0.01083 2.63157 R33 2.05046 -0.00206 0.00000 -0.00684 -0.00694 2.04353 R34 2.80155 -0.00279 0.00000 -0.00569 -0.00573 2.79582 R35 2.05050 -0.00205 0.00000 -0.00687 -0.00696 2.04354 R36 2.65054 -0.00211 0.00000 -0.00534 -0.00523 2.64531 R37 2.28218 -0.00890 0.00000 -0.00995 -0.00995 2.27223 A1 2.06887 0.00047 0.00000 0.00134 0.00130 2.07017 A2 2.09682 -0.00025 0.00000 -0.00356 -0.00400 2.09282 A3 1.57070 0.00033 0.00000 -0.00150 -0.00147 1.56923 A4 2.10102 -0.00045 0.00000 -0.00471 -0.00498 2.09604 A5 2.05221 -0.00009 0.00000 -0.02335 -0.02336 2.02886 A6 2.06897 0.00047 0.00000 0.00131 0.00127 2.07024 A7 2.09694 -0.00026 0.00000 -0.00366 -0.00410 2.09284 A8 1.57027 0.00033 0.00000 -0.00141 -0.00138 1.56888 A9 2.10084 -0.00045 0.00000 -0.00460 -0.00488 2.09596 A10 2.05265 -0.00009 0.00000 -0.02353 -0.02353 2.02912 A11 2.09884 -0.00016 0.00000 -0.00341 -0.00346 2.09539 A12 2.08993 0.00024 0.00000 -0.00892 -0.00925 2.08068 A13 2.15529 0.00060 0.00000 0.01180 0.01190 2.16719 A14 2.03194 -0.00059 0.00000 0.00370 0.00378 2.03572 A15 1.43042 0.00088 0.00000 0.01477 0.01478 1.44520 A16 1.97640 -0.00086 0.00000 -0.00574 -0.00580 1.97059 A17 1.92393 -0.00020 0.00000 0.00286 0.00283 1.92676 A18 1.87088 0.00025 0.00000 -0.00223 -0.00219 1.86869 A19 1.92964 0.00087 0.00000 0.00923 0.00929 1.93892 A20 1.90419 0.00050 0.00000 0.00214 0.00209 1.90628 A21 1.54490 -0.00027 0.00000 -0.00308 -0.00306 1.54184 A22 1.78796 -0.00054 0.00000 -0.00590 -0.00585 1.78211 A23 1.85368 -0.00057 0.00000 -0.00676 -0.00673 1.84695 A24 0.96818 0.00060 0.00000 0.00409 0.00411 0.97229 A25 2.76863 -0.00028 0.00000 0.00346 0.00344 2.77207 A26 2.58131 0.00014 0.00000 0.00390 0.00390 2.58521 A27 1.97650 -0.00085 0.00000 -0.00581 -0.00588 1.97062 A28 1.92970 0.00087 0.00000 0.00918 0.00924 1.93894 A29 1.90407 0.00050 0.00000 0.00217 0.00212 1.90619 A30 1.54439 -0.00026 0.00000 -0.00315 -0.00313 1.54126 A31 1.78733 -0.00053 0.00000 -0.00611 -0.00606 1.78127 A32 1.92422 -0.00021 0.00000 0.00276 0.00274 1.92696 A33 1.87063 0.00025 0.00000 -0.00219 -0.00215 1.86848 A34 1.85356 -0.00056 0.00000 -0.00659 -0.00656 1.84700 A35 0.96969 0.00059 0.00000 0.00378 0.00380 0.97350 A36 2.76841 -0.00028 0.00000 0.00359 0.00357 2.77198 A37 2.58228 0.00014 0.00000 0.00404 0.00404 2.58632 A38 2.09855 -0.00017 0.00000 -0.00335 -0.00340 2.09515 A39 2.09000 0.00025 0.00000 -0.00892 -0.00926 2.08075 A40 2.15575 0.00060 0.00000 0.01165 0.01175 2.16750 A41 2.03207 -0.00059 0.00000 0.00360 0.00368 2.03575 A42 1.42980 0.00088 0.00000 0.01512 0.01513 1.44493 A43 1.88790 -0.00279 0.00000 -0.00978 -0.01047 1.87743 A44 2.31002 -0.00719 0.00000 -0.02400 -0.02369 2.28633 A45 2.08526 0.00998 0.00000 0.03373 0.03403 2.11929 A46 0.94542 0.00071 0.00000 -0.01475 -0.01460 0.93081 A47 0.82600 -0.00015 0.00000 -0.02037 -0.02019 0.80580 A48 1.32940 -0.00038 0.00000 -0.02317 -0.02298 1.30642 A49 1.43015 0.00034 0.00000 0.00447 0.00429 1.43444 A50 1.57109 -0.00033 0.00000 0.00149 0.00146 1.57255 A51 2.05562 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-0.01362 -0.01350 2.17769 D160 1.24606 -0.00018 0.00000 0.00117 0.00115 1.24721 D161 1.75719 0.00070 0.00000 0.00029 0.00025 1.75744 D162 0.86557 0.00096 0.00000 0.00983 0.00977 0.87535 D163 1.77190 0.00091 0.00000 0.00684 0.00665 1.77855 D164 -2.66830 0.00073 0.00000 -0.00875 -0.00881 -2.67711 D165 0.00095 -0.00002 0.00000 -0.00045 -0.00045 0.00050 D166 1.50417 -0.00117 0.00000 -0.03760 -0.03757 1.46660 D167 -1.63402 -0.00056 0.00000 -0.02367 -0.02372 -1.65774 D168 1.87736 0.00043 0.00000 -0.03866 -0.03882 1.83853 D169 -1.26084 0.00104 0.00000 -0.02472 -0.02497 -1.28581 D170 1.93022 -0.00058 0.00000 -0.04565 -0.04563 1.88459 D171 -1.20798 0.00004 0.00000 -0.03172 -0.03177 -1.23975 D172 2.40171 -0.00044 0.00000 -0.05645 -0.05619 2.34552 D173 -0.73649 0.00017 0.00000 -0.04252 -0.04234 -0.77883 D174 2.32305 -0.00122 0.00000 -0.05639 -0.05626 2.26678 D175 -0.81515 -0.00061 0.00000 -0.04246 -0.04241 -0.85756 D176 -0.02278 -0.00085 0.00000 -0.03993 -0.03985 -0.06263 D177 3.12221 -0.00024 0.00000 -0.02599 -0.02600 3.09621 D178 -2.72836 -0.00039 0.00000 -0.04908 -0.04902 -2.77738 D179 0.41663 0.00022 0.00000 -0.03515 -0.03516 0.38147 D180 0.03701 0.00150 0.00000 0.06592 0.06619 0.10320 D181 -3.10747 0.00095 0.00000 0.05398 0.05381 -3.05366 Item Value Threshold Converged? Maximum Force 0.009976 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.088493 0.001800 NO RMS Displacement 0.013758 0.001200 NO Predicted change in Energy=-2.859903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892413 -0.700634 1.476853 2 6 0 0.893374 0.701700 1.476204 3 6 0 1.314888 1.366517 0.330820 4 6 0 2.412359 0.776675 -0.526970 5 6 0 2.411978 -0.779245 -0.525530 6 6 0 1.313286 -1.366998 0.332140 7 1 0 0.370373 -1.242015 2.261910 8 1 0 0.372273 1.244537 2.260884 9 1 0 1.158008 2.439982 0.251971 10 1 0 2.352146 1.170167 -1.548137 11 1 0 2.353002 -1.174614 -1.546038 12 1 0 1.155136 -2.440343 0.254176 13 1 0 3.367876 1.138647 -0.122210 14 1 0 3.366779 -1.140836 -0.118734 15 6 0 -1.499275 1.142937 -0.267383 16 6 0 -0.329259 0.695993 -1.054887 17 6 0 -0.329704 -0.696573 -1.054244 18 6 0 -1.500201 -1.142048 -0.266614 19 1 0 0.096534 1.343837 -1.808808 20 1 0 0.096048 -1.345399 -1.807351 21 8 0 -2.120761 0.000850 0.251300 22 8 0 -1.918533 2.245481 -0.034106 23 8 0 -1.920611 -2.244106 -0.033110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402335 0.000000 3 C 2.401040 1.389806 0.000000 4 C 2.916845 2.515084 1.512666 0.000000 5 C 2.514915 2.916556 2.557585 1.555921 0.000000 6 C 1.389799 2.400984 2.733516 2.557610 1.512672 7 H 1.087168 2.160762 3.380187 4.002833 3.485991 8 H 2.160773 1.087170 2.151406 3.486111 4.002523 9 H 3.381471 2.142522 1.087730 2.224126 3.541239 10 H 3.844642 3.390297 2.155211 1.096012 2.202160 11 H 3.390552 3.845129 3.325301 2.202170 1.096007 12 H 2.142557 3.381465 3.810981 3.541187 2.224149 13 H 3.473885 2.978089 2.114692 1.099030 2.180532 14 H 2.976938 3.472248 3.270960 2.180465 1.099034 15 C 3.487303 2.993251 2.885714 3.937310 4.365699 16 C 3.138910 2.810923 2.252333 2.793148 3.157678 17 C 2.810701 3.139149 2.979836 3.157117 2.793420 18 C 2.993180 3.487982 3.817663 4.365480 3.937488 19 H 3.950805 3.440727 2.462298 2.706996 3.393460 20 H 3.440336 3.950706 3.662217 3.392325 2.706867 21 O 3.327653 3.328151 3.697980 4.664417 4.664519 22 O 4.343271 3.545577 3.370572 4.599666 5.305072 23 O 3.546181 4.344458 4.861841 5.305059 4.599959 6 7 8 9 10 6 C 0.000000 7 H 2.151446 0.000000 8 H 3.380188 2.486553 0.000000 9 H 3.810989 4.268177 2.466211 0.000000 10 H 3.324436 4.925698 4.293491 2.505750 0.000000 11 H 2.155359 4.293696 4.926280 4.210244 2.344782 12 H 1.087731 2.466341 4.268265 4.880326 4.209149 13 H 3.272007 4.509613 3.829359 2.591718 1.750991 14 H 2.114538 3.828335 4.507732 4.223548 2.900587 15 C 3.817028 3.947266 3.147244 3.002200 4.058881 16 C 2.979552 3.904678 3.433276 2.638435 2.767321 17 C 2.251876 3.432856 3.905221 3.709105 3.304688 18 C 2.885276 3.146820 3.948441 4.490651 4.672174 19 H 3.662346 4.830360 4.080231 2.564191 2.277256 20 H 2.461616 4.079807 4.830590 4.438207 3.388988 21 O 3.697326 3.434096 3.435172 4.086526 4.961065 22 O 4.860946 4.761661 3.393621 3.095929 4.656961 23 O 3.370581 3.394100 4.763439 5.612473 5.675298 11 12 13 14 15 11 H 0.000000 12 H 2.505538 0.000000 13 H 2.899730 4.224577 0.000000 14 H 1.751023 2.592131 2.279486 0.000000 15 C 4.673975 4.489746 4.869318 5.377378 0.000000 16 C 3.306799 3.708595 3.838572 4.232142 1.479480 17 C 2.768988 2.637697 4.231881 3.838820 2.317508 18 C 4.060192 3.001268 5.377788 4.869227 2.284985 19 H 3.391651 4.438081 3.686245 4.441223 2.227770 20 H 2.278440 2.563290 4.440162 3.686591 3.332923 21 O 4.962529 4.085453 5.617760 5.617247 1.399872 22 O 5.677059 5.611371 5.401756 6.277645 1.202413 23 O 4.657953 3.095361 6.278460 5.401947 3.421180 16 17 18 19 20 16 C 0.000000 17 C 1.392566 0.000000 18 C 2.317515 1.479485 0.000000 19 H 1.081387 2.216826 3.332800 0.000000 20 H 2.216838 1.081393 2.227832 2.689237 0.000000 21 O 2.323538 2.323517 1.399837 3.311202 3.311295 22 O 2.443092 3.495817 3.421171 2.832494 4.483007 23 O 3.495800 2.443064 1.202414 4.482780 2.832405 21 22 23 21 O 0.000000 22 O 2.271722 0.000000 23 O 2.271734 4.489587 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 0.928525 -0.700837 1.461189 2 6 0 0.929167 0.701498 1.460882 3 6 0 1.318402 1.366701 0.304352 4 6 0 2.391628 0.777322 -0.583893 5 6 0 2.391620 -0.778599 -0.582852 6 6 0 1.317423 -1.366815 0.304999 7 1 0 0.428719 -1.242535 2.260371 8 1 0 0.430058 1.244018 2.259944 9 1 0 1.159153 2.440152 0.230195 10 1 0 2.302849 1.171062 -1.602878 11 1 0 2.304264 -1.173720 -1.601419 12 1 0 1.157388 -2.440174 0.231198 13 1 0 3.357994 1.139401 -0.205869 14 1 0 3.357482 -1.140083 -0.202961 15 6 0 -1.511314 1.142652 -0.215121 16 6 0 -0.363641 0.696169 -1.035096 17 6 0 -0.363770 -0.696397 -1.034806 18 6 0 -1.511730 -1.142333 -0.214926 19 1 0 0.040802 1.344300 -1.800439 20 1 0 0.040933 -1.344937 -1.799674 21 8 0 -2.117835 0.000294 0.320408 22 8 0 -1.924133 2.245043 0.030057 23 8 0 -1.925222 -2.244544 0.029933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277384 0.8486221 0.6455750 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8906407523 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682872190 A.U. after 13 cycles Convg = 0.6145D-08 -V/T = 2.0092 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 0.001798915 0.000087670 0.002902476 2 6 0.001803087 -0.000075743 0.002898021 3 6 -0.002886142 0.000017030 -0.001582899 4 6 0.002012970 0.000962761 0.000078057 5 6 0.002022792 -0.000956137 0.000102893 6 6 -0.002883514 -0.000038154 -0.001586622 7 1 -0.000300816 0.000297901 -0.000543370 8 1 -0.000307863 -0.000301543 -0.000546817 9 1 0.000537661 -0.000080476 0.000766202 10 1 0.000612670 0.000063516 0.000651932 11 1 0.000593870 -0.000062055 0.000651431 12 1 0.000544990 0.000080111 0.000777167 13 1 -0.000488532 -0.000011948 -0.000426714 14 1 -0.000487047 0.000004231 -0.000436101 15 6 -0.001851487 0.000637298 0.001135369 16 6 -0.000021398 0.001718784 -0.001225328 17 6 0.000021028 -0.001707162 -0.001217870 18 6 -0.001873467 -0.000639044 0.001093846 19 1 -0.001236562 -0.000191649 -0.000698758 20 1 -0.001264345 0.000198913 -0.000716035 21 8 0.002392454 -0.000002893 0.000879536 22 8 0.000623087 -0.000454500 -0.001491027 23 8 0.000637649 0.000453090 -0.001465392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902476 RMS 0.001176760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001404142 RMS 0.000279764 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01295 0.00013 0.00095 0.00260 0.00335 Eigenvalues --- 0.00407 0.00567 0.00591 0.00636 0.00924 Eigenvalues --- 0.00966 0.01107 0.01151 0.01215 0.01269 Eigenvalues --- 0.01478 0.01566 0.01813 0.01904 0.02055 Eigenvalues --- 0.02070 0.02267 0.02466 0.02537 0.02591 Eigenvalues --- 0.03229 0.03290 0.04061 0.04485 0.04681 Eigenvalues --- 0.04988 0.05313 0.06911 0.07145 0.08951 Eigenvalues --- 0.09489 0.09522 0.10743 0.12471 0.15073 Eigenvalues --- 0.16989 0.19014 0.21365 0.22537 0.22974 Eigenvalues --- 0.23793 0.24163 0.24380 0.25311 0.25682 Eigenvalues --- 0.26298 0.27577 0.27754 0.28367 0.29100 Eigenvalues --- 0.30362 0.30870 0.32447 0.33398 0.33647 Eigenvalues --- 0.43284 0.80568 0.81725 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.33648 -0.33477 -0.23527 -0.23376 -0.15880 R24 R20 R15 D10 D28 1 -0.15742 -0.14413 -0.14328 0.13428 -0.13366 RFO step: Lambda0=5.900081246D-05 Lambda=-9.33385567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01067386 RMS(Int)= 0.00026649 Iteration 2 RMS(Cart)= 0.00028871 RMS(Int)= 0.00008835 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65003 -0.00003 0.00000 0.00245 0.00247 2.65250 R2 2.62634 0.00078 0.00000 0.00159 0.00150 2.62784 R3 2.05445 -0.00039 0.00000 -0.00065 -0.00065 2.05380 R4 5.31145 0.00112 0.00000 0.05704 0.05710 5.36856 R5 2.62635 0.00078 0.00000 0.00159 0.00150 2.62785 R6 2.05445 -0.00039 0.00000 -0.00065 -0.00065 2.05381 R7 5.31187 0.00112 0.00000 0.05671 0.05677 5.36865 R8 2.85852 0.00064 0.00000 0.00421 0.00409 2.86261 R9 2.05551 -0.00014 0.00000 -0.00004 -0.00005 2.05546 R10 4.25629 -0.00011 0.00000 0.03329 0.03329 4.28958 R11 4.65307 0.00014 0.00000 0.06691 0.06689 4.71996 R12 2.94027 0.00105 0.00000 0.00560 0.00554 2.94580 R13 2.07116 -0.00046 0.00000 -0.00109 -0.00129 2.06987 R14 2.07687 -0.00058 0.00000 -0.00090 -0.00090 2.07597 R15 5.27828 0.00034 0.00000 0.04492 0.04494 5.32323 R16 5.11548 0.00042 0.00000 0.08447 0.08460 5.20008 R17 2.85854 0.00065 0.00000 0.00420 0.00407 2.86261 R18 2.07115 -0.00046 0.00000 -0.00108 -0.00128 2.06987 R19 2.07687 -0.00058 0.00000 -0.00090 -0.00090 2.07597 R20 5.27880 0.00034 0.00000 0.04473 0.04475 5.32355 R21 5.11524 0.00042 0.00000 0.08467 0.08480 5.20003 R22 2.05551 -0.00014 0.00000 -0.00004 -0.00006 2.05545 R23 4.25543 -0.00011 0.00000 0.03388 0.03388 4.28931 R24 4.65178 0.00016 0.00000 0.06804 0.06802 4.71980 R25 4.98592 0.00008 0.00000 0.03994 0.03993 5.02585 R26 5.22948 0.00036 0.00000 0.04851 0.04852 5.27800 R27 5.23263 0.00035 0.00000 0.04729 0.04729 5.27992 R28 4.98453 0.00009 0.00000 0.04090 0.04089 5.02542 R29 2.79581 -0.00003 0.00000 0.00054 0.00057 2.79638 R30 2.64537 0.00002 0.00000 0.00030 0.00022 2.64559 R31 2.27223 -0.00093 0.00000 -0.00054 -0.00054 2.27169 R32 2.63157 0.00078 0.00000 0.00127 0.00142 2.63299 R33 2.04353 -0.00018 0.00000 0.00044 0.00047 2.04399 R34 2.79582 -0.00003 0.00000 0.00053 0.00056 2.79638 R35 2.04354 -0.00018 0.00000 0.00041 0.00043 2.04397 R36 2.64531 0.00002 0.00000 0.00038 0.00029 2.64560 R37 2.27223 -0.00092 0.00000 -0.00054 -0.00054 2.27169 A1 2.07017 0.00003 0.00000 -0.00108 -0.00110 2.06907 A2 2.09282 -0.00007 0.00000 -0.00247 -0.00256 2.09027 A3 1.56923 0.00008 0.00000 -0.00020 -0.00019 1.56905 A4 2.09604 -0.00005 0.00000 -0.00024 -0.00029 2.09575 A5 2.02886 -0.00002 0.00000 -0.00832 -0.00829 2.02057 A6 2.07024 0.00003 0.00000 -0.00113 -0.00115 2.06909 A7 2.09284 -0.00007 0.00000 -0.00248 -0.00256 2.09027 A8 1.56888 0.00008 0.00000 0.00001 0.00003 1.56891 A9 2.09596 -0.00005 0.00000 -0.00021 -0.00026 2.09570 A10 2.02912 -0.00002 0.00000 -0.00855 -0.00852 2.02059 A11 2.09539 -0.00014 0.00000 -0.00664 -0.00679 2.08860 A12 2.08068 0.00002 0.00000 -0.00304 -0.00316 2.07752 A13 2.16719 0.00031 0.00000 0.00623 0.00630 2.17349 A14 2.03572 -0.00009 0.00000 -0.00021 -0.00030 2.03542 A15 1.44520 0.00018 0.00000 0.00799 0.00799 1.45319 A16 1.97059 -0.00013 0.00000 -0.00187 -0.00188 1.96872 A17 1.92676 -0.00006 0.00000 0.00180 0.00183 1.92859 A18 1.86869 0.00006 0.00000 -0.00058 -0.00055 1.86814 A19 1.93892 0.00015 0.00000 0.00192 0.00187 1.94079 A20 1.90628 0.00009 0.00000 0.00140 0.00136 1.90765 A21 1.54184 -0.00002 0.00000 -0.00019 -0.00017 1.54167 A22 1.78211 -0.00008 0.00000 -0.00449 -0.00442 1.77770 A23 1.84695 -0.00011 0.00000 -0.00282 -0.00279 1.84416 A24 0.97229 0.00010 0.00000 0.00669 0.00676 0.97904 A25 2.77207 -0.00008 0.00000 -0.00210 -0.00209 2.76998 A26 2.58521 0.00000 0.00000 0.00381 0.00378 2.58899 A27 1.97062 -0.00013 0.00000 -0.00192 -0.00192 1.96870 A28 1.93894 0.00015 0.00000 0.00191 0.00186 1.94080 A29 1.90619 0.00009 0.00000 0.00144 0.00141 1.90760 A30 1.54126 -0.00002 0.00000 -0.00014 -0.00011 1.54115 A31 1.78127 -0.00008 0.00000 -0.00446 -0.00439 1.77689 A32 1.92696 -0.00006 0.00000 0.00170 0.00173 1.92869 A33 1.86848 0.00006 0.00000 -0.00050 -0.00047 1.86800 A34 1.84700 -0.00010 0.00000 -0.00278 -0.00276 1.84425 A35 0.97350 0.00009 0.00000 0.00617 0.00623 0.97973 A36 2.77198 -0.00008 0.00000 -0.00193 -0.00192 2.77006 A37 2.58632 0.00001 0.00000 0.00365 0.00361 2.58993 A38 2.09515 -0.00014 0.00000 -0.00655 -0.00670 2.08845 A39 2.08075 0.00002 0.00000 -0.00309 -0.00320 2.07754 A40 2.16750 0.00031 0.00000 0.00602 0.00609 2.17359 A41 2.03575 -0.00009 0.00000 -0.00020 -0.00029 2.03546 A42 1.44493 0.00018 0.00000 0.00835 0.00834 1.45327 A43 1.87743 -0.00032 0.00000 -0.00221 -0.00245 1.87499 A44 2.28633 -0.00108 0.00000 -0.00406 -0.00396 2.28236 A45 2.11929 0.00140 0.00000 0.00642 0.00652 2.12581 A46 0.93081 0.00008 0.00000 -0.01051 -0.01049 0.92032 A47 0.80580 0.00001 0.00000 -0.00871 -0.00868 0.79713 A48 1.30642 -0.00004 0.00000 -0.01414 -0.01412 1.29230 A49 1.43444 0.00005 0.00000 -0.01145 -0.01154 1.42290 A50 1.57255 -0.00008 0.00000 0.00011 0.00010 1.57265 A51 2.04350 0.00020 0.00000 0.01296 0.01299 2.05649 A52 0.86497 -0.00001 0.00000 -0.00749 -0.00748 0.85749 A53 1.73136 -0.00003 0.00000 -0.01513 -0.01516 1.71620 A54 1.87303 0.00002 0.00000 -0.00276 -0.00278 1.87025 A55 0.84196 0.00004 0.00000 -0.00672 -0.00672 0.83524 A56 2.30085 0.00008 0.00000 -0.02020 -0.02024 2.28061 A57 1.59991 0.00002 0.00000 0.00012 0.00010 1.60001 A58 0.96287 -0.00002 0.00000 -0.00686 -0.00686 0.95601 A59 1.55325 -0.00004 0.00000 -0.01041 -0.01043 1.54282 A60 2.29287 -0.00003 0.00000 -0.00674 -0.00674 2.28614 A61 1.29468 0.00019 0.00000 0.01966 0.01969 1.31437 A62 2.51391 -0.00006 0.00000 -0.01605 -0.01624 2.49767 A63 1.74339 0.00004 0.00000 -0.00058 -0.00063 1.74276 A64 0.91670 0.00014 0.00000 0.02360 0.02372 0.94042 A65 1.87716 0.00002 0.00000 -0.00039 -0.00060 1.87656 A66 2.09613 -0.00007 0.00000 -0.00013 0.00015 2.09628 A67 2.21371 -0.00003 0.00000 -0.00164 -0.00171 2.21201 A68 0.93074 0.00008 0.00000 -0.01049 -0.01048 0.92026 A69 1.30615 -0.00004 0.00000 -0.01406 -0.01404 1.29211 A70 0.80595 0.00001 0.00000 -0.00882 -0.00879 0.79717 A71 1.57252 -0.00008 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0.00000 0.02327 0.02326 1.78070 D162 0.87535 0.00023 0.00000 0.03104 0.03102 0.90637 D163 1.77855 0.00026 0.00000 0.02418 0.02415 1.80270 D164 -2.67711 0.00021 0.00000 0.00469 0.00460 -2.67251 D165 0.00050 -0.00001 0.00000 -0.00034 -0.00034 0.00016 D166 1.46660 -0.00033 0.00000 -0.03338 -0.03342 1.43318 D167 -1.65774 -0.00026 0.00000 -0.04233 -0.04240 -1.70014 D168 1.83853 -0.00015 0.00000 -0.04294 -0.04297 1.79556 D169 -1.28581 -0.00009 0.00000 -0.05189 -0.05194 -1.33775 D170 1.88459 -0.00024 0.00000 -0.03909 -0.03913 1.84546 D171 -1.23975 -0.00018 0.00000 -0.04804 -0.04810 -1.28786 D172 2.34552 -0.00023 0.00000 -0.06433 -0.06388 2.28163 D173 -0.77883 -0.00016 0.00000 -0.07328 -0.07286 -0.85168 D174 2.26678 -0.00030 0.00000 -0.04175 -0.04173 2.22506 D175 -0.85756 -0.00024 0.00000 -0.05070 -0.05070 -0.90826 D176 -0.06263 -0.00026 0.00000 -0.02979 -0.02982 -0.09246 D177 3.09621 -0.00019 0.00000 -0.03874 -0.03880 3.05741 D178 -2.77738 -0.00007 0.00000 -0.02466 -0.02467 -2.80205 D179 0.38147 -0.00001 0.00000 -0.03361 -0.03365 0.34782 D180 0.10320 0.00046 0.00000 0.04944 0.04952 0.15272 D181 -3.05366 0.00038 0.00000 0.05725 0.05741 -2.99625 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.082942 0.001800 NO RMS Displacement 0.010695 0.001200 NO Predicted change in Energy=-5.002653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903202 -0.701287 1.482390 2 6 0 0.904044 0.702353 1.481669 3 6 0 1.312720 1.366125 0.330082 4 6 0 2.418736 0.778090 -0.521769 5 6 0 2.418270 -0.780762 -0.520486 6 6 0 1.311283 -1.366703 0.331544 7 1 0 0.375513 -1.240091 2.264967 8 1 0 0.377078 1.242601 2.263739 9 1 0 1.161386 2.440859 0.258408 10 1 0 2.368439 1.173350 -1.542054 11 1 0 2.368600 -1.177680 -1.540160 12 1 0 1.158766 -2.441338 0.260943 13 1 0 3.370083 1.141233 -0.109596 14 1 0 3.369033 -1.143749 -0.106822 15 6 0 -1.500271 1.142574 -0.263993 16 6 0 -0.342925 0.696438 -1.071001 17 6 0 -0.343355 -0.696878 -1.070432 18 6 0 -1.501058 -1.141642 -0.263177 19 1 0 0.067397 1.342997 -1.834892 20 1 0 0.066707 -1.344238 -1.833768 21 8 0 -2.086608 0.000870 0.295191 22 8 0 -1.933658 2.244230 -0.055099 23 8 0 -1.935254 -2.242840 -0.053549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403640 0.000000 3 C 2.402022 1.390598 0.000000 4 C 2.915828 2.512726 1.514829 0.000000 5 C 2.512620 2.915671 2.560240 1.558852 0.000000 6 C 1.390595 2.402004 2.732828 2.560221 1.514828 7 H 1.086827 2.160089 3.378535 4.001714 3.484622 8 H 2.160096 1.086828 2.151677 3.484709 4.001546 9 H 3.381993 2.141261 1.087701 2.225850 3.544753 10 H 3.848174 3.392521 2.157915 1.095328 2.205592 11 H 3.392661 3.848493 3.329208 2.205600 1.095330 12 H 2.141267 3.381989 3.811202 3.544697 2.225870 13 H 3.466237 2.967506 2.115806 1.098554 2.183768 14 H 2.966764 3.465193 3.273953 2.183737 1.098556 15 C 3.496621 3.003641 2.883716 3.944352 4.372639 16 C 3.166429 2.840966 2.269950 2.816930 3.179526 17 C 2.840919 3.166555 2.993327 3.178948 2.817100 18 C 3.003561 3.497044 3.815520 4.372302 3.944310 19 H 3.985226 3.479940 2.497695 2.751765 3.429960 20 H 3.479945 3.985197 3.685222 3.428945 2.751739 21 O 3.292633 3.292994 3.663410 4.644311 4.644374 22 O 4.368950 3.576534 3.385027 4.616350 5.320380 23 O 3.576636 4.369516 4.870435 5.320007 4.616154 6 7 8 9 10 6 C 0.000000 7 H 2.151702 0.000000 8 H 3.378548 2.482693 0.000000 9 H 3.811214 4.265357 2.464207 0.000000 10 H 3.328636 4.928475 4.295856 2.511020 0.000000 11 H 2.157991 4.295962 4.928851 4.217350 2.351030 12 H 1.087698 2.464263 4.265400 4.882199 4.216643 13 H 3.274600 4.502966 3.821135 2.588976 1.748216 14 H 2.115705 3.820448 4.501779 4.225697 2.903450 15 C 3.815228 3.948581 3.150218 3.007136 4.074470 16 C 2.993340 3.923644 3.455024 2.659565 2.792997 17 C 2.269807 3.454958 3.923939 3.724978 3.327763 18 C 2.883332 3.150035 3.949343 4.493882 4.686974 19 H 3.685535 4.855525 4.111540 2.604615 2.325797 20 H 2.497609 4.111671 4.855681 4.461221 3.423641 21 O 3.662955 3.388516 3.389222 4.062557 4.959599 22 O 4.870110 4.780740 3.423416 3.117090 4.676095 23 O 3.384659 3.423546 4.781737 5.623481 5.692783 11 12 13 14 15 11 H 0.000000 12 H 2.510877 0.000000 13 H 2.902902 4.226351 0.000000 14 H 1.748278 2.589260 2.284984 0.000000 15 C 4.688320 4.493380 4.872801 5.381644 0.000000 16 C 3.329383 3.724888 3.861162 4.253770 1.479780 17 C 2.794014 2.659336 4.253408 3.861354 2.317840 18 C 4.075075 3.006423 5.381740 4.872600 2.284216 19 H 3.425816 4.461480 3.731634 4.480059 2.228335 20 H 2.326512 2.604619 4.479133 3.732010 3.332244 21 O 4.960481 4.061774 5.589254 5.588898 1.399988 22 O 5.694234 5.622946 5.417495 6.292822 1.202126 23 O 4.676296 3.116291 6.292988 5.417223 3.419725 16 17 18 19 20 16 C 0.000000 17 C 1.393317 0.000000 18 C 2.317842 1.479781 0.000000 19 H 1.081634 2.216801 3.332232 0.000000 20 H 2.216748 1.081623 2.228383 2.687235 0.000000 21 O 2.321794 2.321790 1.399991 3.313351 3.313389 22 O 2.440932 3.494293 3.419732 2.825616 4.476855 23 O 3.494292 2.440940 1.202126 4.476831 2.825688 21 22 23 21 O 0.000000 22 O 2.275689 0.000000 23 O 2.275689 4.487070 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 -0.944662 0.701517 1.462956 2 6 0 -0.944957 -0.702123 1.462748 3 6 0 -1.316753 -1.366481 0.299065 4 6 0 -2.395488 -0.779189 -0.587572 5 6 0 -2.395644 0.779662 -0.586874 6 6 0 -1.316382 1.366347 0.299521 7 1 0 -0.442194 1.240815 2.261627 8 1 0 -0.442793 -1.241878 2.261304 9 1 0 -1.162826 -2.441184 0.232627 10 1 0 -2.312793 -1.174810 -1.605604 11 1 0 -2.313891 1.176220 -1.604620 12 1 0 -1.162109 2.441015 0.233367 13 1 0 -3.359261 -1.142546 -0.205561 14 1 0 -3.359152 1.142437 -0.203633 15 6 0 1.513539 -1.142069 -0.205814 16 6 0 0.382135 -0.696679 -1.049200 17 6 0 0.382027 0.696638 -1.049153 18 6 0 1.513448 1.142147 -0.205851 19 1 0 -0.003575 -1.343680 -1.825441 20 1 0 -0.003924 1.343555 -1.825328 21 8 0 2.081468 0.000069 0.371199 22 8 0 1.940513 -2.243480 0.017108 23 8 0 1.940385 2.243590 0.016983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234951 0.8447154 0.6446694 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7708434206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683374433 A.U. after 17 cycles Convg = 0.2329D-08 -V/T = 2.0092 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 -0.000061834 -0.000126482 0.000110090 2 6 -0.000063822 0.000130713 0.000106464 3 6 0.000032441 0.000053240 0.000192484 4 6 0.000427914 -0.000074329 0.000004291 5 6 0.000426394 0.000081049 0.000016377 6 6 0.000032993 -0.000059477 0.000191847 7 1 0.000023516 0.000062020 -0.000070433 8 1 0.000022377 -0.000063741 -0.000070670 9 1 0.000051476 -0.000138057 0.000105267 10 1 0.000102477 -0.000079164 0.000102659 11 1 0.000097321 0.000080444 0.000106192 12 1 0.000053035 0.000136237 0.000107296 13 1 -0.000311367 -0.000134094 -0.000084455 14 1 -0.000309651 0.000130405 -0.000094228 15 6 0.000016007 0.000375597 0.000066186 16 6 -0.000130379 -0.000073586 -0.000308617 17 6 -0.000122716 0.000085532 -0.000310480 18 6 0.000011276 -0.000374899 0.000066466 19 1 -0.000411960 -0.000062496 -0.000130201 20 1 -0.000417303 0.000052776 -0.000137214 21 8 0.000044580 -0.000001733 0.000308422 22 8 0.000241811 -0.000706816 -0.000138728 23 8 0.000245413 0.000706861 -0.000139016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706861 RMS 0.000211079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000761950 RMS 0.000082190 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01306 0.00013 0.00095 0.00260 0.00325 Eigenvalues --- 0.00393 0.00575 0.00591 0.00636 0.00929 Eigenvalues --- 0.00966 0.01106 0.01151 0.01224 0.01269 Eigenvalues --- 0.01474 0.01565 0.01812 0.01901 0.02055 Eigenvalues --- 0.02079 0.02267 0.02472 0.02536 0.02592 Eigenvalues --- 0.03228 0.03289 0.04060 0.04482 0.04680 Eigenvalues --- 0.04987 0.05311 0.06910 0.07144 0.08950 Eigenvalues --- 0.09486 0.09518 0.10739 0.12451 0.15070 Eigenvalues --- 0.16985 0.19004 0.21363 0.22524 0.22911 Eigenvalues --- 0.23789 0.24132 0.24380 0.25312 0.25684 Eigenvalues --- 0.26292 0.27577 0.27755 0.28363 0.29072 Eigenvalues --- 0.30354 0.30855 0.32429 0.33398 0.33641 Eigenvalues --- 0.43263 0.80559 0.81724 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.33755 -0.33583 -0.23684 -0.23529 -0.16336 R24 R20 R15 D10 D28 1 -0.16210 -0.14607 -0.14521 0.13295 -0.13234 RFO step: Lambda0=1.064324642D-06 Lambda=-4.74788753D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401214 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65250 -0.00005 0.00000 -0.00059 -0.00059 2.65191 R2 2.62784 -0.00004 0.00000 0.00112 0.00112 2.62896 R3 2.05380 -0.00009 0.00000 -0.00034 -0.00034 2.05346 R4 5.36856 0.00004 0.00000 0.00129 0.00130 5.36986 R5 2.62785 -0.00004 0.00000 0.00101 0.00100 2.62885 R6 2.05381 -0.00009 0.00000 -0.00034 -0.00034 2.05347 R7 5.36865 0.00004 0.00000 0.00205 0.00206 5.37070 R8 2.86261 0.00006 0.00000 0.00029 0.00029 2.86290 R9 2.05546 -0.00012 0.00000 -0.00043 -0.00042 2.05503 R10 4.28958 0.00006 0.00000 0.00052 0.00053 4.29011 R11 4.71996 0.00009 0.00000 0.02175 0.02173 4.74169 R12 2.94580 -0.00024 0.00000 -0.00089 -0.00091 2.94489 R13 2.06987 -0.00006 0.00000 -0.00089 -0.00091 2.06896 R14 2.07597 -0.00034 0.00000 -0.00132 -0.00132 2.07465 R15 5.32323 0.00005 0.00000 0.00842 0.00842 5.33165 R16 5.20008 0.00009 0.00000 0.03231 0.03233 5.23241 R17 2.86261 0.00006 0.00000 0.00037 0.00037 2.86298 R18 2.06987 -0.00006 0.00000 -0.00083 -0.00085 2.06903 R19 2.07597 -0.00034 0.00000 -0.00134 -0.00134 2.07463 R20 5.32355 0.00004 0.00000 0.00742 0.00742 5.33097 R21 5.20003 0.00010 0.00000 0.03244 0.03245 5.23249 R22 2.05545 -0.00012 0.00000 -0.00040 -0.00039 2.05506 R23 4.28931 0.00006 0.00000 -0.00066 -0.00066 4.28865 R24 4.71980 0.00009 0.00000 0.02083 0.02082 4.74061 R25 5.02585 0.00002 0.00000 0.00140 0.00139 5.02724 R26 5.27800 0.00004 0.00000 0.01399 0.01398 5.29198 R27 5.27992 0.00004 0.00000 0.01104 0.01103 5.29095 R28 5.02542 0.00002 0.00000 0.00051 0.00050 5.02592 R29 2.79638 -0.00024 0.00000 -0.00050 -0.00049 2.79589 R30 2.64559 -0.00008 0.00000 0.00001 -0.00001 2.64558 R31 2.27169 -0.00076 0.00000 -0.00098 -0.00098 2.27071 R32 2.63299 -0.00032 0.00000 0.00092 0.00096 2.63394 R33 2.04399 -0.00012 0.00000 0.00003 0.00006 2.04405 R34 2.79638 -0.00024 0.00000 -0.00036 -0.00035 2.79603 R35 2.04397 -0.00011 0.00000 0.00007 0.00010 2.04407 R36 2.64560 -0.00008 0.00000 -0.00013 -0.00015 2.64545 R37 2.27169 -0.00076 0.00000 -0.00098 -0.00098 2.27071 A1 2.06907 -0.00003 0.00000 -0.00063 -0.00063 2.06844 A2 2.09027 0.00001 0.00000 0.00021 0.00021 2.09047 A3 1.56905 -0.00003 0.00000 0.00017 0.00018 1.56922 A4 2.09575 0.00002 0.00000 0.00031 0.00031 2.09606 A5 2.02057 0.00000 0.00000 -0.00028 -0.00028 2.02029 A6 2.06909 -0.00003 0.00000 -0.00059 -0.00059 2.06850 A7 2.09027 0.00001 0.00000 0.00020 0.00019 2.09047 A8 1.56891 -0.00003 0.00000 0.00011 0.00011 1.56902 A9 2.09570 0.00002 0.00000 0.00034 0.00034 2.09604 A10 2.02059 0.00000 0.00000 -0.00016 -0.00016 2.02043 A11 2.08860 0.00005 0.00000 -0.00111 -0.00112 2.08748 A12 2.07752 -0.00003 0.00000 -0.00099 -0.00099 2.07653 A13 2.17349 -0.00003 0.00000 -0.00177 -0.00178 2.17171 A14 2.03542 -0.00002 0.00000 0.00020 0.00020 2.03562 A15 1.45319 0.00003 0.00000 0.00099 0.00100 1.45419 A16 1.96872 -0.00001 0.00000 -0.00035 -0.00035 1.96837 A17 1.92859 0.00003 0.00000 0.00069 0.00069 1.92928 A18 1.86814 -0.00001 0.00000 -0.00058 -0.00058 1.86756 A19 1.94079 -0.00002 0.00000 -0.00013 -0.00014 1.94065 A20 1.90765 0.00001 0.00000 -0.00007 -0.00008 1.90756 A21 1.54167 -0.00001 0.00000 -0.00033 -0.00033 1.54135 A22 1.77770 -0.00003 0.00000 -0.00224 -0.00224 1.77546 A23 1.84416 0.00000 0.00000 0.00047 0.00048 1.84464 A24 0.97904 0.00003 0.00000 0.00388 0.00390 0.98294 A25 2.76998 0.00000 0.00000 -0.00170 -0.00171 2.76827 A26 2.58899 0.00002 0.00000 0.00295 0.00296 2.59195 A27 1.96870 -0.00001 0.00000 -0.00032 -0.00032 1.96838 A28 1.94080 -0.00002 0.00000 -0.00011 -0.00012 1.94068 A29 1.90760 0.00001 0.00000 -0.00001 -0.00002 1.90758 A30 1.54115 -0.00001 0.00000 0.00076 0.00076 1.54191 A31 1.77689 -0.00003 0.00000 -0.00063 -0.00063 1.77626 A32 1.92869 0.00003 0.00000 0.00054 0.00055 1.92924 A33 1.86800 -0.00001 0.00000 -0.00044 -0.00044 1.86756 A34 1.84425 0.00000 0.00000 0.00036 0.00037 1.84462 A35 0.97973 0.00003 0.00000 0.00307 0.00309 0.98282 A36 2.77006 0.00000 0.00000 -0.00227 -0.00227 2.76779 A37 2.58993 0.00002 0.00000 0.00123 0.00124 2.59117 A38 2.08845 0.00005 0.00000 -0.00101 -0.00101 2.08744 A39 2.07754 -0.00003 0.00000 -0.00106 -0.00106 2.07649 A40 2.17359 -0.00003 0.00000 -0.00161 -0.00163 2.17197 A41 2.03546 -0.00002 0.00000 0.00008 0.00008 2.03553 A42 1.45327 0.00003 0.00000 0.00063 0.00064 1.45391 A43 1.87499 0.00010 0.00000 0.00032 0.00034 1.87532 A44 2.28236 -0.00003 0.00000 -0.00021 -0.00022 2.28215 A45 2.12581 -0.00007 0.00000 -0.00011 -0.00012 2.12569 A46 0.92032 0.00001 0.00000 -0.00105 -0.00105 0.91927 A47 0.79713 -0.00004 0.00000 -0.00042 -0.00042 0.79671 A48 1.29230 -0.00001 0.00000 -0.00197 -0.00198 1.29032 A49 1.42290 -0.00006 0.00000 -0.00831 -0.00832 1.41458 A50 1.57265 0.00003 0.00000 -0.00039 -0.00040 1.57225 A51 2.05649 0.00003 0.00000 0.01125 0.01125 2.06774 A52 0.85749 0.00000 0.00000 -0.00192 -0.00192 0.85557 A53 1.71620 -0.00005 0.00000 -0.00758 -0.00758 1.70862 A54 1.87025 0.00001 0.00000 -0.00046 -0.00046 1.86978 A55 0.83524 -0.00002 0.00000 -0.00089 -0.00089 0.83435 A56 2.28061 -0.00004 0.00000 -0.00884 -0.00886 2.27175 A57 1.60001 0.00001 0.00000 0.00001 0.00001 1.60002 A58 0.95601 -0.00001 0.00000 -0.00133 -0.00133 0.95468 A59 1.54282 -0.00003 0.00000 -0.00591 -0.00591 1.53691 A60 2.28614 -0.00002 0.00000 -0.00073 -0.00074 2.28540 A61 1.31437 0.00005 0.00000 0.01006 0.01008 1.32445 A62 2.49767 -0.00003 0.00000 -0.00681 -0.00685 2.49081 A63 1.74276 0.00000 0.00000 -0.00016 -0.00017 1.74260 A64 0.94042 0.00005 0.00000 0.01253 0.01256 0.95298 A65 1.87656 0.00000 0.00000 -0.00040 -0.00042 1.87614 A66 2.09628 0.00000 0.00000 -0.00107 -0.00101 2.09526 A67 2.21201 -0.00001 0.00000 -0.00093 -0.00098 2.21103 A68 0.92026 0.00001 0.00000 -0.00082 -0.00082 0.91944 A69 1.29211 -0.00001 0.00000 -0.00150 -0.00150 1.29061 A70 0.79717 -0.00004 0.00000 -0.00027 -0.00027 0.79689 A71 1.57258 0.00003 0.00000 0.00011 0.00011 1.57269 A72 1.42287 -0.00006 0.00000 -0.00826 -0.00827 1.41460 A73 2.05656 0.00003 0.00000 0.01137 0.01137 2.06793 A74 0.83525 -0.00002 0.00000 -0.00074 -0.00074 0.83451 A75 1.60035 0.00001 0.00000 -0.00044 -0.00045 1.59991 A76 2.28035 -0.00004 0.00000 -0.00820 -0.00821 2.27214 A77 0.85726 0.00000 0.00000 -0.00146 -0.00146 0.85580 A78 1.87039 0.00001 0.00000 -0.00034 -0.00035 1.87004 A79 1.71597 -0.00005 0.00000 -0.00702 -0.00703 1.70894 A80 0.95578 -0.00001 0.00000 -0.00081 -0.00081 0.95497 A81 1.74337 0.00000 0.00000 -0.00122 -0.00123 1.74213 A82 2.49703 -0.00003 0.00000 -0.00541 -0.00545 2.49158 A83 0.94020 0.00005 0.00000 0.01313 0.01315 0.95336 A84 2.28631 -0.00002 0.00000 -0.00051 -0.00051 2.28580 A85 1.54243 -0.00003 0.00000 -0.00506 -0.00506 1.53737 A86 1.31457 0.00005 0.00000 0.00971 0.00972 1.32429 A87 1.87656 0.00000 0.00000 -0.00048 -0.00050 1.87607 A88 2.21193 -0.00001 0.00000 -0.00103 -0.00107 2.21085 A89 2.09637 0.00000 0.00000 -0.00123 -0.00118 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-2.80045 D179 0.34782 0.00002 0.00000 0.00198 0.00198 0.34980 D180 0.15272 0.00002 0.00000 0.00699 0.00701 0.15973 D181 -2.99625 -0.00001 0.00000 0.00665 0.00667 -2.98959 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.024752 0.001800 NO RMS Displacement 0.004016 0.001200 NO Predicted change in Energy=-2.348361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899794 -0.701253 1.479935 2 6 0 0.900316 0.702075 1.479287 3 6 0 1.310381 1.365528 0.327371 4 6 0 2.420773 0.778119 -0.519475 5 6 0 2.419962 -0.780251 -0.519011 6 6 0 1.309116 -1.366027 0.328445 7 1 0 0.371488 -1.240322 2.261662 8 1 0 0.372373 1.242257 2.260493 9 1 0 1.159689 2.440176 0.256445 10 1 0 2.376219 1.173603 -1.539425 11 1 0 2.374751 -1.176342 -1.538733 12 1 0 1.157790 -2.440672 0.258612 13 1 0 3.369141 1.140519 -0.101683 14 1 0 3.368037 -1.143405 -0.101233 15 6 0 -1.495079 1.142232 -0.260321 16 6 0 -0.343993 0.696322 -1.075890 17 6 0 -0.344547 -0.697501 -1.074734 18 6 0 -1.496129 -1.141058 -0.258451 19 1 0 0.056577 1.341690 -1.845984 20 1 0 0.055057 -1.344318 -1.844125 21 8 0 -2.073738 0.001273 0.308290 22 8 0 -1.928942 2.243146 -0.051473 23 8 0 -1.930906 -2.241278 -0.047864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403328 0.000000 3 C 2.401784 1.391127 0.000000 4 C 2.915400 2.512493 1.514981 0.000000 5 C 2.512555 2.915443 2.559667 1.558370 0.000000 6 C 1.391186 2.401791 2.731555 2.559710 1.515023 7 H 1.086646 2.159786 3.378380 4.001050 3.484258 8 H 2.159786 1.086648 2.152213 3.484192 4.001100 9 H 3.381279 2.140937 1.087477 2.225942 3.544117 10 H 3.848564 3.393118 2.158187 1.094847 2.204700 11 H 3.393164 3.848487 3.328112 2.204751 1.094882 12 H 2.140974 3.381301 3.809878 3.544173 2.225932 13 H 3.462848 2.964253 2.114996 1.097855 2.182765 14 H 2.964425 3.463161 3.272979 2.182771 1.097846 15 C 3.487455 2.992973 2.875039 3.941273 4.369256 16 C 3.167406 2.842054 2.270228 2.821387 3.182739 17 C 2.841607 3.167257 2.993455 3.183201 2.821026 18 C 2.992634 3.487093 3.808236 4.369611 3.941299 19 H 3.993290 3.489760 2.509196 2.768874 3.442249 20 H 3.489482 3.993401 3.692492 3.443262 2.768912 21 O 3.272337 3.272210 3.648811 4.635657 4.635574 22 O 4.360784 3.566907 3.377417 4.613605 5.317187 23 O 3.566330 4.360199 4.863722 5.317546 4.613744 6 7 8 9 10 6 C 0.000000 7 H 2.152272 0.000000 8 H 3.378379 2.482579 0.000000 9 H 3.809815 4.264765 2.463958 0.000000 10 H 3.328268 4.928919 4.296451 2.511832 0.000000 11 H 2.158219 4.296529 4.928820 4.216425 2.349946 12 H 1.087492 2.464005 4.264783 4.880849 4.216692 13 H 3.272841 4.498859 3.817179 2.588251 1.747596 14 H 2.115027 3.817325 4.499238 4.224546 2.901831 15 C 3.808086 3.939674 3.138771 2.999916 4.077259 16 C 2.993027 3.924507 3.455819 2.660302 2.800396 17 C 2.269458 3.455271 3.924331 3.725558 3.334597 18 C 2.874797 3.138282 3.939108 4.488176 4.689736 19 H 3.691710 4.861965 4.119802 2.616053 2.345841 20 H 2.508624 4.119275 4.861991 4.467102 3.438105 21 O 3.648783 3.366950 3.366690 4.050431 4.958884 22 O 4.863690 4.772537 3.412186 3.110189 4.678924 23 O 3.377191 3.411282 4.771648 5.617864 5.695392 11 12 13 14 15 11 H 0.000000 12 H 2.511966 0.000000 13 H 2.902029 4.224313 0.000000 14 H 1.747601 2.587969 2.283925 0.000000 15 C 4.688892 4.488230 4.866807 5.375811 0.000000 16 C 3.333566 3.725182 3.864423 4.256022 1.479522 17 C 2.799851 2.659601 4.256364 3.863912 2.317673 18 C 4.077263 2.999939 5.375967 4.866706 2.283292 19 H 3.436396 4.466347 3.749152 4.492841 2.227497 20 H 2.345732 2.615247 4.493738 3.748850 3.330809 21 O 4.958561 4.050721 5.575921 5.575923 1.399983 22 O 5.694437 5.618026 5.411838 6.287224 1.201609 23 O 4.679258 3.110262 6.287285 5.411744 3.418073 16 17 18 19 20 16 C 0.000000 17 C 1.393823 0.000000 18 C 2.317669 1.479595 0.000000 19 H 1.081666 2.216760 3.330945 0.000000 20 H 2.216673 1.081674 2.227522 2.686010 0.000000 21 O 2.321866 2.321883 1.399911 3.312983 3.312896 22 O 2.440114 3.493533 3.418041 2.824035 4.474344 23 O 3.493511 2.440132 1.201608 4.474481 2.824029 21 22 23 21 O 0.000000 22 O 2.275167 0.000000 23 O 2.275144 4.484425 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 0.936327 -0.702107 1.461173 2 6 0 0.936331 0.701221 1.461574 3 6 0 1.312041 1.365689 0.298579 4 6 0 2.397208 0.779333 -0.581061 5 6 0 2.396964 -0.779037 -0.581755 6 6 0 1.311779 -1.365866 0.297619 7 1 0 0.431475 -1.241959 2.257718 8 1 0 0.431443 1.240620 2.258407 9 1 0 1.158943 2.440333 0.232939 10 1 0 2.322480 1.175562 -1.598955 11 1 0 2.321867 -1.174384 -1.600002 12 1 0 1.158843 -2.440516 0.231461 13 1 0 3.357346 1.141779 -0.191119 14 1 0 3.357066 -1.142146 -0.192369 15 6 0 -1.509437 1.141774 -0.206365 16 6 0 -0.382724 0.696907 -1.055834 17 6 0 -0.382748 -0.696916 -1.055719 18 6 0 -1.509620 -1.141518 -0.206196 19 1 0 -0.005247 1.343002 -1.836906 20 1 0 -0.005757 -1.343007 -1.837040 21 8 0 -2.070686 0.000172 0.378184 22 8 0 -1.937349 2.242367 0.016011 23 8 0 -1.937613 -2.242058 0.016276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238875 0.8471127 0.6464146 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2492382355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396905 A.U. after 17 cycles Convg = 0.2356D-08 -V/T = 2.0092 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 0.000003262 -0.000014151 -0.000141184 2 6 -0.000002578 0.000008610 -0.000115891 3 6 0.000054566 -0.000017383 0.000161909 4 6 -0.000066065 -0.000155292 0.000057789 5 6 -0.000073102 0.000137518 0.000051601 6 6 0.000060130 0.000019657 0.000177542 7 1 -0.000017733 -0.000005168 0.000004953 8 1 -0.000019190 0.000002942 0.000005425 9 1 0.000002042 0.000006803 0.000001830 10 1 -0.000007096 0.000068680 -0.000165575 11 1 -0.000006242 -0.000057822 -0.000148034 12 1 0.000000145 0.000002018 0.000002755 13 1 0.000079209 0.000041690 0.000041517 14 1 0.000081935 -0.000040575 0.000043692 15 6 0.000174929 -0.000060429 -0.000024659 16 6 -0.000069668 -0.000168164 -0.000034200 17 6 -0.000079723 0.000173270 -0.000051031 18 6 0.000182462 0.000061731 -0.000034391 19 1 -0.000043150 0.000011434 0.000020621 20 1 -0.000038603 -0.000016025 0.000027263 21 8 -0.000004329 0.000002382 0.000000650 22 8 -0.000104704 0.000189675 0.000057856 23 8 -0.000106496 -0.000191401 0.000059562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191401 RMS 0.000084176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222608 RMS 0.000026241 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01304 0.00014 0.00095 0.00260 0.00305 Eigenvalues --- 0.00385 0.00573 0.00591 0.00636 0.00929 Eigenvalues --- 0.00966 0.01106 0.01150 0.01225 0.01269 Eigenvalues --- 0.01473 0.01565 0.01812 0.01903 0.02054 Eigenvalues --- 0.02081 0.02267 0.02474 0.02536 0.02592 Eigenvalues --- 0.03228 0.03289 0.04060 0.04482 0.04681 Eigenvalues --- 0.04988 0.05310 0.06910 0.07144 0.08949 Eigenvalues --- 0.09485 0.09518 0.10738 0.12447 0.15070 Eigenvalues --- 0.16983 0.18999 0.21363 0.22523 0.22900 Eigenvalues --- 0.23789 0.24126 0.24381 0.25312 0.25685 Eigenvalues --- 0.26291 0.27577 0.27755 0.28367 0.29067 Eigenvalues --- 0.30353 0.30853 0.32428 0.33398 0.33641 Eigenvalues --- 0.43259 0.80557 0.81729 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.33828 -0.33712 -0.23779 -0.23666 -0.17376 R24 R20 R15 R7 R4 1 -0.17200 -0.15032 -0.14994 -0.13217 -0.13193 RFO step: Lambda0=5.915797195D-07 Lambda=-1.27753521D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087082 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65191 -0.00001 0.00000 -0.00045 -0.00045 2.65146 R2 2.62896 -0.00008 0.00000 -0.00003 -0.00003 2.62893 R3 2.05346 0.00002 0.00000 0.00005 0.00005 2.05351 R4 5.36986 -0.00004 0.00000 -0.00094 -0.00094 5.36892 R5 2.62885 -0.00007 0.00000 0.00039 0.00038 2.62923 R6 2.05347 0.00002 0.00000 0.00003 0.00003 2.05350 R7 5.37070 -0.00004 0.00000 -0.00396 -0.00396 5.36675 R8 2.86290 0.00000 0.00000 0.00025 0.00025 2.86315 R9 2.05503 0.00000 0.00000 0.00009 0.00009 2.05512 R10 4.29011 0.00002 0.00000 -0.00506 -0.00506 4.28505 R11 4.74169 0.00002 0.00000 -0.00141 -0.00141 4.74028 R12 2.94489 -0.00006 0.00000 -0.00027 -0.00026 2.94463 R13 2.06896 0.00013 0.00000 0.00066 0.00067 2.06963 R14 2.07465 0.00010 0.00000 0.00032 0.00032 2.07496 R15 5.33165 0.00001 0.00000 -0.00178 -0.00178 5.32987 R16 5.23241 0.00002 0.00000 0.00275 0.00275 5.23516 R17 2.86298 0.00000 0.00000 0.00001 0.00001 2.86299 R18 2.06903 0.00011 0.00000 0.00044 0.00044 2.06946 R19 2.07463 0.00010 0.00000 0.00038 0.00038 2.07501 R20 5.33097 0.00001 0.00000 0.00071 0.00071 5.33168 R21 5.23249 0.00002 0.00000 0.00214 0.00214 5.23463 R22 2.05506 0.00000 0.00000 -0.00004 -0.00004 2.05502 R23 4.28865 0.00002 0.00000 0.00031 0.00031 4.28896 R24 4.74061 0.00002 0.00000 0.00222 0.00222 4.74283 R25 5.02724 0.00001 0.00000 -0.00408 -0.00408 5.02316 R26 5.29198 0.00002 0.00000 -0.00112 -0.00113 5.29086 R27 5.29095 0.00002 0.00000 0.00280 0.00280 5.29375 R28 5.02592 0.00001 0.00000 0.00064 0.00064 5.02656 R29 2.79589 -0.00002 0.00000 0.00017 0.00017 2.79606 R30 2.64558 0.00002 0.00000 -0.00011 -0.00011 2.64547 R31 2.27071 0.00022 0.00000 0.00024 0.00024 2.27095 R32 2.63394 -0.00003 0.00000 0.00025 0.00025 2.63419 R33 2.04405 -0.00003 0.00000 0.00007 0.00007 2.04412 R34 2.79603 -0.00002 0.00000 -0.00037 -0.00037 2.79566 R35 2.04407 -0.00003 0.00000 -0.00005 -0.00005 2.04402 R36 2.64545 0.00002 0.00000 0.00043 0.00043 2.64588 R37 2.27071 0.00022 0.00000 0.00025 0.00025 2.27096 A1 2.06844 0.00000 0.00000 0.00001 0.00001 2.06845 A2 2.09047 0.00000 0.00000 0.00004 0.00004 2.09051 A3 1.56922 0.00000 0.00000 -0.00026 -0.00026 1.56896 A4 2.09606 -0.00001 0.00000 -0.00003 -0.00003 2.09603 A5 2.02029 -0.00001 0.00000 -0.00005 -0.00005 2.02024 A6 2.06850 0.00000 0.00000 -0.00023 -0.00023 2.06827 A7 2.09047 0.00000 0.00000 0.00008 0.00008 2.09055 A8 1.56902 0.00000 0.00000 0.00039 0.00039 1.56942 A9 2.09604 -0.00001 0.00000 0.00000 0.00000 2.09604 A10 2.02043 -0.00001 0.00000 -0.00056 -0.00056 2.01988 A11 2.08748 0.00001 0.00000 -0.00006 -0.00006 2.08742 A12 2.07653 0.00001 0.00000 -0.00024 -0.00024 2.07629 A13 2.17171 -0.00002 0.00000 0.00020 0.00020 2.17190 A14 2.03562 -0.00001 0.00000 -0.00031 -0.00031 2.03531 A15 1.45419 -0.00001 0.00000 -0.00039 -0.00039 1.45380 A16 1.96837 0.00000 0.00000 -0.00011 -0.00011 1.96826 A17 1.92928 0.00000 0.00000 -0.00015 -0.00015 1.92913 A18 1.86756 -0.00001 0.00000 -0.00007 -0.00007 1.86750 A19 1.94065 0.00001 0.00000 0.00019 0.00019 1.94084 A20 1.90756 0.00000 0.00000 0.00017 0.00017 1.90773 A21 1.54135 0.00000 0.00000 0.00108 0.00108 1.54242 A22 1.77546 0.00000 0.00000 0.00138 0.00138 1.77683 A23 1.84464 0.00000 0.00000 -0.00003 -0.00003 1.84461 A24 0.98294 0.00000 0.00000 0.00032 0.00032 0.98327 A25 2.76827 0.00000 0.00000 -0.00148 -0.00148 2.76679 A26 2.59195 0.00000 0.00000 -0.00136 -0.00136 2.59059 A27 1.96838 0.00000 0.00000 -0.00013 -0.00013 1.96826 A28 1.94068 0.00000 0.00000 0.00010 0.00010 1.94078 A29 1.90758 0.00000 0.00000 0.00010 0.00010 1.90768 A30 1.54191 0.00000 0.00000 -0.00099 -0.00099 1.54093 A31 1.77626 0.00000 0.00000 -0.00152 -0.00152 1.77473 A32 1.92924 0.00000 0.00000 0.00004 0.00004 1.92928 A33 1.86756 -0.00001 0.00000 -0.00015 -0.00015 1.86741 A34 1.84462 0.00000 0.00000 0.00004 0.00004 1.84466 A35 0.98282 0.00000 0.00000 0.00087 0.00088 0.98369 A36 2.76779 0.00000 0.00000 0.00027 0.00027 2.76805 A37 2.59117 0.00000 0.00000 0.00151 0.00151 2.59268 A38 2.08744 0.00001 0.00000 0.00007 0.00007 2.08751 A39 2.07649 0.00001 0.00000 -0.00008 -0.00008 2.07641 A40 2.17197 -0.00002 0.00000 -0.00079 -0.00079 2.17118 A41 2.03553 -0.00001 0.00000 0.00009 0.00009 2.03562 A42 1.45391 -0.00001 0.00000 0.00056 0.00056 1.45447 A43 1.87532 -0.00003 0.00000 -0.00016 -0.00016 1.87516 A44 2.28215 0.00005 0.00000 0.00017 0.00017 2.28231 A45 2.12569 -0.00002 0.00000 -0.00001 -0.00001 2.12568 A46 0.91927 -0.00001 0.00000 0.00063 0.00063 0.91990 A47 0.79671 -0.00001 0.00000 0.00068 0.00068 0.79739 A48 1.29032 0.00001 0.00000 0.00094 0.00094 1.29126 A49 1.41458 -0.00001 0.00000 -0.00073 -0.00073 1.41385 A50 1.57225 0.00000 0.00000 0.00075 0.00075 1.57300 A51 2.06774 0.00000 0.00000 0.00208 0.00208 2.06982 A52 0.85557 0.00002 0.00000 0.00053 0.00053 0.85610 A53 1.70862 -0.00002 0.00000 0.00010 0.00010 1.70871 A54 1.86978 -0.00001 0.00000 0.00051 0.00051 1.87030 A55 0.83435 0.00000 0.00000 0.00045 0.00045 0.83480 A56 2.27175 -0.00002 0.00000 0.00025 0.00025 2.27200 A57 1.60002 0.00000 0.00000 -0.00025 -0.00025 1.59977 A58 0.95468 0.00001 0.00000 0.00064 0.00064 0.95532 A59 1.53691 -0.00002 0.00000 0.00039 0.00039 1.53730 A60 2.28540 -0.00001 0.00000 0.00090 0.00090 2.28630 A61 1.32445 0.00000 0.00000 0.00085 0.00085 1.32529 A62 2.49081 -0.00002 0.00000 0.00108 0.00108 2.49189 A63 1.74260 0.00001 0.00000 -0.00085 -0.00085 1.74175 A64 0.95298 -0.00001 0.00000 0.00207 0.00207 0.95505 A65 1.87614 0.00002 0.00000 -0.00007 -0.00007 1.87607 A66 2.09526 -0.00002 0.00000 -0.00066 -0.00066 2.09460 A67 2.21103 0.00001 0.00000 -0.00045 -0.00045 2.21057 A68 0.91944 -0.00001 0.00000 0.00004 0.00004 0.91948 A69 1.29061 0.00001 0.00000 -0.00009 -0.00009 1.29051 A70 0.79689 -0.00001 0.00000 0.00002 0.00002 0.79691 A71 1.57269 0.00000 0.00000 -0.00088 -0.00088 1.57181 A72 1.41460 -0.00001 0.00000 -0.00083 -0.00083 1.41377 A73 2.06793 -0.00001 0.00000 0.00122 0.00122 2.06915 A74 0.83451 -0.00001 0.00000 -0.00010 -0.00010 0.83441 A75 1.59991 0.00000 0.00000 0.00016 0.00016 1.60007 A76 2.27214 -0.00002 0.00000 -0.00119 -0.00119 2.27095 A77 0.85580 0.00002 0.00000 -0.00033 -0.00033 0.85548 A78 1.87004 -0.00001 0.00000 -0.00043 -0.00043 1.86961 A79 1.70894 -0.00002 0.00000 -0.00114 -0.00114 1.70781 A80 0.95497 0.00000 0.00000 -0.00040 -0.00040 0.95457 A81 1.74213 0.00001 0.00000 0.00088 0.00088 1.74301 A82 2.49158 -0.00002 0.00000 -0.00177 -0.00177 2.48980 A83 0.95336 -0.00001 0.00000 0.00054 0.00054 0.95389 A84 2.28580 -0.00001 0.00000 -0.00053 -0.00053 2.28526 A85 1.53737 -0.00002 0.00000 -0.00135 -0.00135 1.53602 A86 1.32429 0.00000 0.00000 0.00125 0.00125 1.32555 A87 1.87607 0.00002 0.00000 0.00021 0.00021 1.87628 A88 2.21085 0.00001 0.00000 0.00028 0.00028 2.21113 A89 2.09519 -0.00002 0.00000 -0.00037 -0.00037 2.09482 A90 1.87534 -0.00003 0.00000 -0.00023 -0.00023 1.87511 A91 2.28206 0.00005 0.00000 0.00051 0.00051 2.28257 A92 2.12576 -0.00002 0.00000 -0.00028 -0.00028 2.12547 A93 1.90716 0.00003 0.00000 0.00020 0.00020 1.90736 D1 -0.00024 0.00000 0.00000 0.00101 0.00101 0.00077 D2 2.88891 0.00001 0.00000 0.00031 0.00031 2.88922 D3 0.79482 0.00002 0.00000 0.00069 0.00069 0.79551 D4 -2.88920 -0.00001 0.00000 0.00089 0.00089 -2.88830 D5 -0.00005 0.00000 0.00000 0.00019 0.00019 0.00015 D6 -2.09414 0.00001 0.00000 0.00057 0.00057 -2.09356 D7 -0.79515 -0.00002 0.00000 0.00068 0.00068 -0.79448 D8 2.09400 -0.00001 0.00000 -0.00003 -0.00003 2.09397 D9 -0.00009 0.00000 0.00000 0.00036 0.00036 0.00026 D10 0.61740 -0.00002 0.00000 -0.00008 -0.00008 0.61732 D11 -2.96646 0.00000 0.00000 0.00013 0.00013 -2.96633 D12 -1.17578 -0.00002 0.00000 0.00029 0.00029 -1.17549 D13 -2.77766 -0.00001 0.00000 0.00005 0.00004 -2.77762 D14 -0.07834 0.00000 0.00000 0.00026 0.00026 -0.07808 D15 1.71235 -0.00001 0.00000 0.00042 0.00042 1.71276 D16 1.60615 0.00000 0.00000 0.00015 0.00015 1.60629 D17 1.74879 0.00001 0.00000 0.00045 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1.01549 0.00000 0.00000 0.00176 0.00176 1.01725 D74 3.04528 0.00001 0.00000 0.00193 0.00193 3.04721 D75 -0.31284 0.00001 0.00000 0.00108 0.00108 -0.31176 D76 -0.00036 0.00000 0.00000 0.00132 0.00132 0.00095 D77 1.55083 0.00000 0.00000 -0.00068 -0.00068 1.55015 D78 2.60347 0.00000 0.00000 -0.00028 -0.00028 2.60319 D79 2.00276 0.00002 0.00000 -0.00207 -0.00207 2.00069 D80 0.00050 0.00000 0.00000 -0.00184 -0.00184 -0.00134 D81 -1.00126 0.00000 0.00000 -0.00080 -0.00080 -1.00206 D82 0.05138 -0.00001 0.00000 -0.00040 -0.00040 0.05098 D83 -0.54932 0.00001 0.00000 -0.00219 -0.00219 -0.55152 D84 -2.55159 0.00000 0.00000 -0.00196 -0.00196 -2.55355 D85 0.97139 0.00000 0.00000 -0.00005 -0.00005 0.97133 D86 -0.58420 0.00002 0.00000 -0.00084 -0.00084 -0.58504 D87 2.98957 0.00000 0.00000 -0.00101 -0.00101 2.98856 D88 -2.76886 0.00001 0.00000 -0.00091 -0.00090 -2.76977 D89 0.80491 0.00000 0.00000 -0.00107 -0.00107 0.80383 D90 1.51391 0.00001 0.00000 -0.00089 -0.00089 1.51302 D91 -1.19551 -0.00001 0.00000 -0.00106 -0.00106 -1.19657 D92 -1.55048 -0.00001 0.00000 -0.00061 -0.00061 -1.55109 D93 -2.60322 0.00000 0.00000 -0.00065 -0.00065 -2.60386 D94 0.00050 0.00000 0.00000 -0.00184 -0.00184 -0.00134 D95 -2.00172 -0.00002 0.00000 -0.00178 -0.00178 -2.00350 D96 1.00241 0.00000 0.00000 -0.00363 -0.00363 0.99878 D97 -0.05032 0.00001 0.00000 -0.00366 -0.00366 -0.05399 D98 2.55339 0.00000 0.00000 -0.00486 -0.00486 2.54853 D99 0.55117 -0.00001 0.00000 -0.00480 -0.00480 0.54637 D100 2.01498 0.00000 0.00000 0.00052 0.00052 2.01549 D101 -1.42609 0.00000 0.00000 -0.00017 -0.00017 -1.42626 D102 -1.83767 0.00001 0.00000 -0.00018 -0.00018 -1.83785 D103 -1.78529 -0.00001 0.00000 0.00068 0.00068 -1.78461 D104 -2.21763 0.00001 0.00000 -0.00071 -0.00071 -2.21834 D105 -2.26348 -0.00003 0.00000 0.00070 0.00070 -2.26278 D106 0.09659 0.00000 0.00000 0.00040 0.00040 0.09699 D107 2.80103 0.00001 0.00000 -0.00209 -0.00209 2.79894 D108 1.70691 0.00001 0.00000 -0.00024 -0.00024 1.70667 D109 1.29533 0.00001 0.00000 -0.00025 -0.00025 1.29508 D110 1.34771 0.00000 0.00000 0.00061 0.00061 1.34832 D111 0.91537 0.00001 0.00000 -0.00078 -0.00078 0.91459 D112 0.86952 -0.00003 0.00000 0.00063 0.00063 0.87015 D113 -3.05360 0.00000 0.00000 0.00033 0.00033 -3.05327 D114 -0.34916 0.00002 0.00000 -0.00216 -0.00216 -0.35132 D115 -0.15968 0.00000 0.00000 -0.00036 -0.00036 -0.16004 D116 2.98957 0.00000 0.00000 -0.00030 -0.00030 2.98927 D117 -0.00009 0.00000 0.00000 0.00036 0.00036 0.00027 D118 -0.91927 0.00001 0.00000 0.00035 0.00035 -0.91892 D119 -0.41426 0.00001 0.00000 0.00055 0.00055 -0.41371 D120 -1.28676 -0.00001 0.00000 0.00065 0.00065 -1.28610 D121 -0.39252 0.00000 0.00000 0.00119 0.00119 -0.39132 D122 1.40748 -0.00001 0.00000 -0.00081 -0.00081 1.40667 D123 -2.20941 0.00000 0.00000 -0.00065 -0.00065 -2.21006 D124 0.41380 -0.00001 0.00000 0.00117 0.00117 0.41497 D125 -0.50538 0.00000 0.00000 0.00117 0.00117 -0.50421 D126 -0.00037 0.00000 0.00000 0.00137 0.00137 0.00100 D127 -0.87286 -0.00002 0.00000 0.00147 0.00147 -0.87140 D128 0.02138 0.00000 0.00000 0.00201 0.00201 0.02338 D129 1.82137 -0.00002 0.00000 0.00000 0.00000 1.82138 D130 -1.79552 -0.00001 0.00000 0.00016 0.00016 -1.79536 D131 0.91891 -0.00001 0.00000 0.00102 0.00102 0.91993 D132 -0.00027 0.00000 0.00000 0.00102 0.00102 0.00074 D133 0.50474 0.00000 0.00000 0.00122 0.00122 0.50596 D134 -0.36776 -0.00002 0.00000 0.00132 0.00132 -0.36644 D135 0.52648 0.00000 0.00000 0.00186 0.00186 0.52834 D136 2.32648 -0.00002 0.00000 -0.00015 -0.00015 2.32633 D137 -1.29041 -0.00001 0.00000 0.00001 0.00001 -1.29040 D138 0.39171 0.00000 0.00000 0.00185 0.00185 0.39356 D139 -0.52747 0.00000 0.00000 0.00184 0.00184 -0.52563 D140 -0.02246 0.00001 0.00000 0.00204 0.00204 -0.02041 D141 -0.89496 -0.00001 0.00000 0.00214 0.00215 -0.89281 D142 -0.00071 0.00000 0.00000 0.00269 0.00269 0.00197 D143 1.79928 -0.00002 0.00000 0.00068 0.00068 1.79996 D144 -1.81761 0.00000 0.00000 0.00084 0.00084 -1.81677 D145 1.28619 0.00001 0.00000 0.00149 0.00149 1.28767 D146 0.36700 0.00002 0.00000 0.00148 0.00148 0.36849 D147 0.87202 0.00002 0.00000 0.00168 0.00168 0.87370 D148 -0.00048 0.00000 0.00000 0.00179 0.00179 0.00130 D149 0.89376 0.00002 0.00000 0.00233 0.00232 0.89608 D150 2.69375 0.00000 0.00000 0.00032 0.00032 2.69408 D151 -0.92314 0.00001 0.00000 0.00048 0.00048 -0.92266 D152 -1.40750 0.00001 0.00000 0.00088 0.00088 -1.40661 D153 -2.32668 0.00002 0.00000 0.00088 0.00088 -2.32580 D154 -1.82166 0.00002 0.00000 0.00108 0.00108 -1.82059 D155 -2.69416 0.00000 0.00000 0.00118 0.00118 -2.69298 D156 -1.79992 0.00002 0.00000 0.00172 0.00172 -1.79820 D157 0.00007 0.00000 0.00000 -0.00028 -0.00028 -0.00021 D158 2.66637 0.00001 0.00000 -0.00012 -0.00012 2.66624 D159 2.20866 0.00000 0.00000 0.00364 0.00364 2.21231 D160 1.28948 0.00001 0.00000 0.00364 0.00364 1.29312 D161 1.79449 0.00001 0.00000 0.00384 0.00384 1.79833 D162 0.92200 -0.00001 0.00000 0.00394 0.00394 0.92594 D163 1.81624 0.00000 0.00000 0.00448 0.00448 1.82072 D164 -2.66695 -0.00001 0.00000 0.00248 0.00248 -2.66448 D165 -0.00066 0.00000 0.00000 0.00264 0.00264 0.00198 D166 1.42645 0.00000 0.00000 -0.00114 -0.00114 1.42530 D167 -1.70648 0.00000 0.00000 -0.00133 -0.00133 -1.70781 D168 1.78516 0.00001 0.00000 -0.00018 -0.00018 1.78499 D169 -1.34777 0.00000 0.00000 -0.00036 -0.00036 -1.34813 D170 1.83793 -0.00001 0.00000 -0.00075 -0.00075 1.83718 D171 -1.29500 -0.00001 0.00000 -0.00094 -0.00094 -1.29594 D172 2.26342 0.00003 0.00000 -0.00046 -0.00046 2.26296 D173 -0.86951 0.00003 0.00000 -0.00065 -0.00065 -0.87016 D174 2.21809 -0.00001 0.00000 -0.00096 -0.00096 2.21713 D175 -0.91484 -0.00001 0.00000 -0.00115 -0.00115 -0.91599 D176 -0.09672 0.00000 0.00000 0.00009 0.00009 -0.09662 D177 3.05354 0.00000 0.00000 -0.00009 -0.00009 3.05345 D178 -2.80045 -0.00002 0.00000 -0.00025 -0.00024 -2.80070 D179 0.34980 -0.00002 0.00000 -0.00043 -0.00043 0.34937 D180 0.15973 0.00000 0.00000 0.00019 0.00019 0.15991 D181 -2.98959 0.00000 0.00000 0.00035 0.00035 -2.98923 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006207 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-3.429718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898780 -0.700862 1.479510 2 6 0 0.899596 0.702227 1.478497 3 6 0 1.309678 1.365104 0.326009 4 6 0 2.420673 0.777482 -0.520137 5 6 0 2.420463 -0.780747 -0.518299 6 6 0 1.308885 -1.366031 0.328548 7 1 0 0.369820 -1.239667 2.261014 8 1 0 0.371393 1.242808 2.259276 9 1 0 1.159726 2.439903 0.255089 10 1 0 2.376088 1.172367 -1.540695 11 1 0 2.376511 -1.177941 -1.537896 12 1 0 1.157240 -2.440621 0.258916 13 1 0 3.368861 1.140850 -0.102336 14 1 0 3.368291 -1.143335 -0.098941 15 6 0 -1.494320 1.142214 -0.258351 16 6 0 -0.343501 0.697190 -1.074944 17 6 0 -0.344137 -0.696766 -1.075296 18 6 0 -1.494950 -1.141378 -0.258858 19 1 0 0.054813 1.342997 -1.845889 20 1 0 0.054925 -1.342996 -1.845423 21 8 0 -2.072248 0.000584 0.309510 22 8 0 -1.928465 2.242904 -0.048188 23 8 0 -1.929991 -2.241774 -0.048983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403090 0.000000 3 C 2.401586 1.391330 0.000000 4 C 2.915519 2.512743 1.515115 0.000000 5 C 2.512597 2.915380 2.559566 1.558230 0.000000 6 C 1.391169 2.401581 2.731136 2.559489 1.515029 7 H 1.086673 2.159618 3.378226 4.001211 3.484297 8 H 2.159635 1.086666 2.152407 3.484425 4.001048 9 H 3.381081 2.141007 1.087524 2.225895 3.544034 10 H 3.848775 3.393609 2.158464 1.095199 2.204976 11 H 3.393528 3.849017 3.328566 2.204872 1.095113 12 H 2.140891 3.381014 3.809368 3.543921 2.225978 13 H 3.463444 2.964573 2.115185 1.098023 2.182893 14 H 2.964081 3.462494 3.272726 2.182871 1.098048 15 C 3.484827 2.990161 2.872901 3.940651 4.369311 16 C 3.165919 2.839960 2.267549 2.820446 3.183339 17 C 2.841108 3.166372 2.991666 3.182104 2.821403 18 C 2.990973 3.485848 3.806634 4.368340 3.940536 19 H 3.993485 3.489382 2.508449 2.770328 3.445154 20 H 3.489930 3.993101 3.690979 3.442321 2.770046 21 O 3.269241 3.269663 3.646863 4.634461 4.634674 22 O 4.358088 3.564040 3.375815 4.613588 5.317579 23 O 3.565480 4.359691 4.862678 5.316594 4.613167 6 7 8 9 10 6 C 0.000000 7 H 2.152264 0.000000 8 H 3.378260 2.482476 0.000000 9 H 3.809564 4.264613 2.463995 0.000000 10 H 3.328131 4.929099 4.296923 2.512176 0.000000 11 H 2.158429 4.296782 4.929405 4.217127 2.350310 12 H 1.087469 2.463883 4.264580 4.880527 4.216382 13 H 3.273166 4.499615 3.817385 2.587580 1.747990 14 H 2.115063 3.817001 4.498473 4.224061 2.902688 15 C 3.807060 3.936442 3.135196 2.998596 4.077423 16 C 2.992833 3.922863 3.453374 2.658144 2.799801 17 C 2.269620 3.454771 3.923430 3.724275 3.333149 18 C 2.873500 3.136364 3.938093 4.487430 4.688439 19 H 3.693197 4.861691 4.118572 2.614984 2.347462 20 H 2.509800 4.119789 4.861593 4.465766 3.436235 21 O 3.646925 3.363077 3.363940 4.049556 4.958229 22 O 4.862795 4.768944 3.407922 3.109294 4.680044 23 O 3.376355 3.410196 4.771450 5.617554 5.694198 11 12 13 14 15 11 H 0.000000 12 H 2.511875 0.000000 13 H 2.902134 4.224773 0.000000 14 H 1.747975 2.588389 2.284188 0.000000 15 C 4.690809 4.487209 4.865683 5.375326 0.000000 16 C 3.336001 3.725220 3.863215 4.256467 1.479613 17 C 2.801331 2.659941 4.255566 3.864559 2.317794 18 C 4.077436 2.998372 5.374916 4.865870 2.283593 19 H 3.440970 4.467809 3.750168 4.495866 2.227196 20 H 2.347675 2.616892 4.493331 3.750795 3.330950 21 O 4.959162 4.048659 5.574540 5.574482 1.399924 22 O 5.696862 5.617055 5.411018 6.286876 1.201736 23 O 4.679163 3.108913 6.286719 5.411179 3.418336 16 17 18 19 20 16 C 0.000000 17 C 1.393956 0.000000 18 C 2.317793 1.479399 0.000000 19 H 1.081701 2.216666 3.330548 0.000000 20 H 2.216921 1.081647 2.227095 2.685993 0.000000 21 O 2.321754 2.321714 1.400140 3.312432 3.312674 22 O 2.440404 3.493810 3.418433 2.823995 4.474659 23 O 3.493860 2.440349 1.201740 4.474249 2.823985 21 22 23 21 O 0.000000 22 O 2.275219 0.000000 23 O 2.275285 4.484679 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 -0.934343 0.700351 1.461621 2 6 0 -0.934405 -0.702738 1.460571 3 6 0 -1.310661 -1.365798 0.296705 4 6 0 -2.397037 -0.778729 -0.581195 5 6 0 -2.397685 0.779500 -0.579337 6 6 0 -1.311352 1.365337 0.299292 7 1 0 -0.428472 1.239410 2.258093 8 1 0 -0.428712 -1.243065 2.256287 9 1 0 -1.158166 -2.440518 0.230139 10 1 0 -2.322768 -1.173566 -1.600042 11 1 0 -2.324485 1.176742 -1.597234 12 1 0 -1.158313 2.440007 0.234083 13 1 0 -3.356718 -1.142596 -0.190980 14 1 0 -3.357426 1.141588 -0.187547 15 6 0 1.508941 -1.141447 -0.206359 16 6 0 0.381977 -0.696997 -1.055871 17 6 0 0.381903 0.696959 -1.056191 18 6 0 1.508406 1.142146 -0.206825 19 1 0 0.006448 -1.342991 -1.838013 20 1 0 0.004935 1.343002 -1.837525 21 8 0 2.069624 0.000468 0.377981 22 8 0 1.937398 -2.241918 0.016255 23 8 0 1.936631 2.242760 0.015548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240088 0.8476270 0.6466672 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3454672067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. SCF Done: E(RB3LYP) = -612.683396773 A.U. after 16 cycles Convg = 0.5018D-08 -V/T = 2.0092 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 -0.000001898 -0.000005260 0.000005931 2 6 0.000001862 0.000021211 -0.000072285 3 6 0.000020541 0.000017684 0.000046595 4 6 -0.000004848 0.000024225 -0.000048237 5 6 0.000017383 0.000006696 -0.000014512 6 6 -0.000000676 0.000001189 -0.000003302 7 1 0.000008178 0.000000105 0.000001547 8 1 0.000008815 0.000002493 0.000002025 9 1 -0.000004759 -0.000022176 -0.000001710 10 1 0.000000575 -0.000021678 0.000039636 11 1 -0.000005511 -0.000004813 -0.000002793 12 1 0.000004956 -0.000011824 -0.000006001 13 1 -0.000010084 -0.000002975 -0.000007711 14 1 -0.000013903 0.000001036 -0.000016856 15 6 0.000017698 0.000008030 0.000003507 16 6 -0.000029097 -0.000002602 -0.000036213 17 6 -0.000006434 0.000000076 0.000028662 18 6 -0.000012474 -0.000011153 0.000037006 19 1 0.000004648 0.000001217 0.000031205 20 1 -0.000007094 0.000004809 -0.000007837 21 8 -0.000009006 -0.000010184 0.000009991 22 8 0.000007913 -0.000005490 0.000008014 23 8 0.000013214 0.000009383 0.000003337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072285 RMS 0.000018137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034578 RMS 0.000004600 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01256 0.00021 0.00110 0.00261 0.00288 Eigenvalues --- 0.00392 0.00567 0.00591 0.00638 0.00932 Eigenvalues --- 0.00966 0.01108 0.01150 0.01220 0.01270 Eigenvalues --- 0.01473 0.01566 0.01812 0.01900 0.02054 Eigenvalues --- 0.02062 0.02267 0.02463 0.02538 0.02588 Eigenvalues --- 0.03228 0.03289 0.04060 0.04482 0.04681 Eigenvalues --- 0.04988 0.05311 0.06910 0.07145 0.08951 Eigenvalues --- 0.09485 0.09518 0.10740 0.12449 0.15071 Eigenvalues --- 0.16987 0.19005 0.21370 0.22532 0.22899 Eigenvalues --- 0.23789 0.24130 0.24382 0.25313 0.25687 Eigenvalues --- 0.26292 0.27577 0.27758 0.28367 0.29067 Eigenvalues --- 0.30356 0.30853 0.32428 0.33398 0.33641 Eigenvalues --- 0.43259 0.80557 0.81736 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R24 1 -0.34516 -0.33230 -0.24207 -0.23288 -0.17818 R11 R20 R15 R4 D10 1 -0.17575 -0.15359 -0.14840 -0.13622 0.13291 RFO step: Lambda0=9.546290542D-09 Lambda=-1.92475967D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054513 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65146 0.00001 0.00000 -0.00002 -0.00002 2.65144 R2 2.62893 0.00000 0.00000 0.00019 0.00019 2.62912 R3 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05351 R4 5.36892 -0.00001 0.00000 -0.00161 -0.00161 5.36730 R5 2.62923 -0.00003 0.00000 -0.00020 -0.00020 2.62904 R6 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R7 5.36675 -0.00002 0.00000 0.00098 0.00098 5.36773 R8 2.86315 0.00000 0.00000 -0.00010 -0.00010 2.86306 R9 2.05512 -0.00002 0.00000 -0.00008 -0.00008 2.05505 R10 4.28505 0.00001 0.00000 0.00221 0.00221 4.28726 R11 4.74028 0.00000 0.00000 0.00134 0.00134 4.74162 R12 2.94463 0.00000 0.00000 -0.00001 -0.00001 2.94462 R13 2.06963 -0.00003 0.00000 -0.00014 -0.00014 2.06948 R14 2.07496 -0.00001 0.00000 0.00002 0.00002 2.07498 R15 5.32987 0.00000 0.00000 0.00106 0.00106 5.33093 R16 5.23516 -0.00001 0.00000 -0.00028 -0.00028 5.23488 R17 2.86299 0.00000 0.00000 0.00010 0.00010 2.86309 R18 2.06946 0.00000 0.00000 0.00006 0.00007 2.06953 R19 2.07501 -0.00001 0.00000 -0.00004 -0.00004 2.07497 R20 5.33168 0.00000 0.00000 -0.00109 -0.00110 5.33058 R21 5.23463 0.00000 0.00000 0.00040 0.00040 5.23502 R22 2.05502 0.00001 0.00000 0.00006 0.00006 2.05508 R23 4.28896 0.00000 0.00000 -0.00263 -0.00263 4.28633 R24 4.74283 0.00000 0.00000 -0.00165 -0.00165 4.74118 R25 5.02316 0.00000 0.00000 0.00188 0.00188 5.02504 R26 5.29086 0.00000 0.00000 0.00169 0.00168 5.29254 R27 5.29375 0.00000 0.00000 -0.00139 -0.00139 5.29235 R28 5.02656 0.00000 0.00000 -0.00230 -0.00230 5.02426 R29 2.79606 -0.00002 0.00000 -0.00026 -0.00026 2.79580 R30 2.64547 0.00001 0.00000 0.00027 0.00027 2.64574 R31 2.27095 -0.00001 0.00000 0.00000 0.00000 2.27095 R32 2.63419 0.00000 0.00000 0.00002 0.00002 2.63421 R33 2.04412 -0.00001 0.00000 -0.00008 -0.00008 2.04404 R34 2.79566 0.00001 0.00000 0.00025 0.00025 2.79591 R35 2.04402 0.00000 0.00000 0.00006 0.00006 2.04408 R36 2.64588 0.00000 0.00000 -0.00025 -0.00025 2.64564 R37 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27095 A1 2.06845 0.00000 0.00000 -0.00012 -0.00012 2.06833 A2 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A3 1.56896 0.00000 0.00000 0.00028 0.00028 1.56924 A4 2.09603 0.00000 0.00000 0.00001 0.00001 2.09604 A5 2.02024 0.00000 0.00000 -0.00023 -0.00023 2.02001 A6 2.06827 0.00001 0.00000 0.00013 0.00013 2.06839 A7 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09052 A8 1.56942 0.00000 0.00000 -0.00027 -0.00027 1.56914 A9 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A10 2.01988 0.00000 0.00000 0.00018 0.00018 2.02006 A11 2.08742 0.00000 0.00000 0.00008 0.00008 2.08750 A12 2.07629 0.00000 0.00000 0.00008 0.00008 2.07636 A13 2.17190 -0.00001 0.00000 -0.00052 -0.00052 2.17138 A14 2.03531 0.00000 0.00000 0.00019 0.00019 2.03550 A15 1.45380 0.00000 0.00000 0.00034 0.00034 1.45414 A16 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A17 1.92913 0.00000 0.00000 0.00009 0.00009 1.92923 A18 1.86750 0.00000 0.00000 -0.00007 -0.00007 1.86743 A19 1.94084 0.00000 0.00000 -0.00002 -0.00002 1.94082 A20 1.90773 0.00000 0.00000 -0.00003 -0.00003 1.90770 A21 1.54242 0.00000 0.00000 -0.00083 -0.00083 1.54160 A22 1.77683 0.00000 0.00000 -0.00114 -0.00114 1.77569 A23 1.84461 0.00000 0.00000 0.00004 0.00004 1.84464 A24 0.98327 0.00000 0.00000 0.00027 0.00027 0.98354 A25 2.76679 0.00000 0.00000 0.00068 0.00068 2.76747 A26 2.59059 0.00000 0.00000 0.00115 0.00115 2.59174 A27 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A28 1.94078 0.00001 0.00000 0.00004 0.00004 1.94082 A29 1.90768 0.00000 0.00000 0.00003 0.00003 1.90771 A30 1.54093 0.00000 0.00000 0.00083 0.00083 1.54176 A31 1.77473 0.00000 0.00000 0.00114 0.00114 1.77587 A32 1.92928 0.00000 0.00000 -0.00008 -0.00008 1.92920 A33 1.86741 0.00000 0.00000 0.00002 0.00002 1.86743 A34 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A35 0.98369 0.00000 0.00000 -0.00010 -0.00010 0.98359 A36 2.76805 0.00000 0.00000 -0.00080 -0.00080 2.76725 A37 2.59268 0.00000 0.00000 -0.00111 -0.00111 2.59157 A38 2.08751 0.00000 0.00000 -0.00009 -0.00009 2.08742 A39 2.07641 0.00000 0.00000 -0.00006 -0.00006 2.07634 A40 2.17118 0.00000 0.00000 0.00042 0.00042 2.17160 A41 2.03562 0.00000 0.00000 -0.00019 -0.00019 2.03543 A42 1.45447 0.00000 0.00000 -0.00039 -0.00039 1.45408 A43 1.87516 0.00001 0.00000 -0.00002 -0.00002 1.87514 A44 2.28231 -0.00001 0.00000 0.00015 0.00015 2.28246 A45 2.12568 0.00000 0.00000 -0.00013 -0.00013 2.12555 A46 0.91990 0.00000 0.00000 -0.00022 -0.00022 0.91968 A47 0.79739 -0.00001 0.00000 -0.00025 -0.00025 0.79714 A48 1.29126 -0.00001 0.00000 -0.00041 -0.00041 1.29085 A49 1.41385 0.00000 0.00000 -0.00012 -0.00012 1.41373 A50 1.57300 0.00000 0.00000 -0.00071 -0.00071 1.57229 A51 2.06982 -0.00001 0.00000 -0.00040 -0.00040 2.06942 A52 0.85610 0.00000 0.00000 -0.00037 -0.00037 0.85573 A53 1.70871 0.00000 0.00000 -0.00054 -0.00054 1.70817 A54 1.87030 0.00000 0.00000 -0.00043 -0.00043 1.86987 A55 0.83480 0.00000 0.00000 -0.00022 -0.00022 0.83458 A56 2.27200 0.00000 0.00000 -0.00063 -0.00063 2.27137 A57 1.59977 0.00000 0.00000 0.00011 0.00011 1.59988 A58 0.95532 0.00000 0.00000 -0.00043 -0.00043 0.95489 A59 1.53730 0.00000 0.00000 -0.00074 -0.00074 1.53657 A60 2.28630 0.00000 0.00000 -0.00063 -0.00063 2.28567 A61 1.32529 0.00000 0.00000 0.00008 0.00008 1.32537 A62 2.49189 0.00000 0.00000 -0.00119 -0.00119 2.49070 A63 1.74175 0.00000 0.00000 0.00064 0.00064 1.74239 A64 0.95505 0.00000 0.00000 -0.00063 -0.00063 0.95442 A65 1.87607 0.00000 0.00000 0.00013 0.00013 1.87620 A66 2.09460 0.00000 0.00000 0.00012 0.00012 2.09472 A67 2.21057 0.00000 0.00000 0.00036 0.00036 2.21094 A68 0.91948 0.00000 0.00000 0.00028 0.00028 0.91976 A69 1.29051 0.00000 0.00000 0.00045 0.00045 1.29096 A70 0.79691 0.00000 0.00000 0.00034 0.00034 0.79724 A71 1.57181 0.00000 0.00000 0.00070 0.00070 1.57251 A72 1.41377 0.00000 0.00000 -0.00002 -0.00002 1.41375 A73 2.06915 0.00000 0.00000 0.00051 0.00051 2.06967 A74 0.83441 0.00000 0.00000 0.00025 0.00026 0.83467 A75 1.60007 0.00000 0.00000 -0.00011 -0.00011 1.59995 A76 2.27095 0.00000 0.00000 0.00055 0.00055 2.27150 A77 0.85548 0.00000 0.00000 0.00033 0.00033 0.85581 A78 1.86961 0.00000 0.00000 0.00045 0.00045 1.87007 A79 1.70781 0.00000 0.00000 0.00046 0.00046 1.70827 A80 0.95457 0.00000 0.00000 0.00042 0.00042 0.95499 A81 1.74301 0.00000 0.00000 -0.00065 -0.00065 1.74236 A82 2.48980 0.00000 0.00000 0.00112 0.00112 2.49092 A83 0.95389 0.00000 0.00000 0.00073 0.00073 0.95462 A84 2.28526 0.00000 0.00000 0.00069 0.00069 2.28595 A85 1.53602 0.00000 0.00000 0.00067 0.00067 1.53668 A86 1.32555 0.00000 0.00000 -0.00008 -0.00008 1.32547 A87 1.87628 0.00000 0.00000 -0.00012 -0.00012 1.87615 A88 2.21113 0.00000 0.00000 -0.00035 -0.00035 2.21077 A89 2.09482 0.00000 0.00000 -0.00013 -0.00013 2.09469 A90 1.87511 0.00000 0.00000 0.00003 0.00003 1.87514 A91 2.28257 -0.00001 0.00000 -0.00017 -0.00017 2.28240 A92 2.12547 0.00001 0.00000 0.00014 0.00014 2.12561 A93 1.90736 -0.00001 0.00000 0.00000 0.00000 1.90736 D1 0.00077 0.00000 0.00000 -0.00093 -0.00093 -0.00016 D2 2.88922 0.00000 0.00000 -0.00053 -0.00053 2.88869 D3 0.79551 0.00000 0.00000 -0.00056 -0.00056 0.79495 D4 -2.88830 0.00000 0.00000 -0.00055 -0.00055 -2.88886 D5 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D6 -2.09356 0.00000 0.00000 -0.00019 -0.00019 -2.09375 D7 -0.79448 -0.00001 0.00000 -0.00063 -0.00063 -0.79511 D8 2.09397 0.00000 0.00000 -0.00023 -0.00023 2.09374 D9 0.00026 0.00000 0.00000 -0.00027 -0.00027 0.00000 D10 0.61732 0.00000 0.00000 0.00055 0.00055 0.61786 D11 -2.96633 0.00000 0.00000 -0.00035 -0.00034 -2.96668 D12 -1.17549 0.00000 0.00000 -0.00065 -0.00065 -1.17614 D13 -2.77762 0.00000 0.00000 0.00018 0.00018 -2.77744 D14 -0.07808 0.00000 0.00000 -0.00072 -0.00072 -0.07880 D15 1.71276 0.00000 0.00000 -0.00102 -0.00102 1.71174 D16 1.60629 0.00000 0.00000 -0.00014 -0.00014 1.60615 D17 1.74924 0.00000 0.00000 -0.00037 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-1.74862 0.00000 0.00000 -0.00035 -0.00035 -1.74898 D37 1.87909 0.00000 0.00000 0.00079 0.00079 1.87988 D38 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D39 -2.32065 -0.00001 0.00000 0.00082 0.00082 -2.31983 D40 2.52315 0.00000 0.00000 -0.00001 -0.00001 2.52313 D41 1.40325 0.00000 0.00000 0.00006 0.00006 1.40330 D42 2.38060 0.00000 0.00000 -0.00023 -0.00023 2.38038 D43 -0.27487 0.00000 0.00000 0.00092 0.00092 -0.27395 D44 -2.15450 0.00000 0.00000 0.00067 0.00067 -2.15383 D45 1.80857 0.00000 0.00000 0.00095 0.00095 1.80952 D46 0.58443 0.00000 0.00000 0.00021 0.00021 0.58464 D47 2.76912 -0.00001 0.00000 0.00025 0.00025 2.76937 D48 -1.51375 -0.00001 0.00000 0.00030 0.00030 -1.51345 D49 -2.99046 0.00000 0.00000 0.00107 0.00107 -2.98940 D50 -0.80577 0.00000 0.00000 0.00111 0.00111 -0.80467 D51 1.19454 0.00000 0.00000 0.00116 0.00116 1.19570 D52 0.00057 0.00000 0.00000 -0.00048 -0.00048 0.00009 D53 2.17904 0.00000 0.00000 -0.00056 -0.00056 2.17848 D54 -2.07419 0.00000 0.00000 -0.00053 -0.00053 -2.07471 D55 0.85003 0.00000 0.00000 -0.00068 -0.00068 0.84935 D56 1.16275 0.00000 0.00000 -0.00082 -0.00082 1.16192 D57 -2.17774 0.00000 0.00000 -0.00058 -0.00058 -2.17833 D58 0.00072 0.00000 0.00000 -0.00066 -0.00066 0.00006 D59 2.03068 0.00000 0.00000 -0.00063 -0.00063 2.03005 D60 -1.32829 0.00000 0.00000 -0.00079 -0.00079 -1.32907 D61 -1.01557 0.00000 0.00000 -0.00093 -0.00093 -1.01650 D62 2.07548 0.00000 0.00000 -0.00060 -0.00060 2.07489 D63 -2.02924 0.00000 0.00000 -0.00067 -0.00067 -2.02991 D64 0.00072 0.00000 0.00000 -0.00064 -0.00064 0.00008 D65 2.92494 0.00000 0.00000 -0.00080 -0.00080 2.92414 D66 -3.04553 0.00000 0.00000 -0.00094 -0.00094 -3.04647 D67 -0.84879 0.00000 0.00000 -0.00053 -0.00053 -0.84932 D68 1.32967 0.00000 0.00000 -0.00061 -0.00061 1.32907 D69 -2.92355 0.00000 0.00000 -0.00058 -0.00058 -2.92413 D70 0.00066 0.00000 0.00000 -0.00073 -0.00073 -0.00007 D71 0.31338 0.00000 0.00000 -0.00087 -0.00087 0.31251 D72 -1.16122 0.00000 0.00000 -0.00067 -0.00067 -1.16189 D73 1.01725 0.00000 0.00000 -0.00074 -0.00074 1.01650 D74 3.04721 0.00000 0.00000 -0.00071 -0.00071 3.04649 D75 -0.31176 0.00000 0.00000 -0.00087 -0.00087 -0.31263 D76 0.00095 0.00000 0.00000 -0.00101 -0.00101 -0.00006 D77 1.55015 0.00000 0.00000 0.00050 0.00050 1.55065 D78 2.60319 0.00000 0.00000 0.00037 0.00036 2.60355 D79 2.00069 0.00000 0.00000 0.00150 0.00150 2.00219 D80 -0.00134 0.00000 0.00000 0.00148 0.00148 0.00014 D81 -1.00206 0.00000 0.00000 0.00186 0.00186 -1.00020 D82 0.05098 0.00000 0.00000 0.00172 0.00173 0.05271 D83 -0.55152 0.00000 0.00000 0.00286 0.00286 -0.54866 D84 -2.55355 0.00000 0.00000 0.00284 0.00284 -2.55071 D85 0.97133 0.00000 0.00000 -0.00022 -0.00022 0.97112 D86 -0.58504 0.00000 0.00000 0.00019 0.00019 -0.58485 D87 2.98856 0.00000 0.00000 0.00103 0.00103 2.98959 D88 -2.76977 0.00000 0.00000 0.00020 0.00020 -2.76957 D89 0.80383 0.00000 0.00000 0.00104 0.00104 0.80487 D90 1.51302 0.00000 0.00000 0.00024 0.00024 1.51325 D91 -1.19657 0.00000 0.00000 0.00108 0.00108 -1.19549 D92 -1.55109 0.00000 0.00000 0.00050 0.00050 -1.55059 D93 -2.60386 0.00000 0.00000 0.00029 0.00029 -2.60357 D94 -0.00134 0.00000 0.00000 0.00148 0.00148 0.00014 D95 -2.00350 0.00000 0.00000 0.00153 0.00153 -2.00197 D96 0.99878 0.00000 0.00000 0.00141 0.00141 1.00019 D97 -0.05399 0.00000 0.00000 0.00120 0.00120 -0.05279 D98 2.54853 0.00000 0.00000 0.00239 0.00239 2.55092 D99 0.54637 0.00000 0.00000 0.00244 0.00243 0.54881 D100 2.01549 0.00000 0.00000 -0.00061 -0.00061 2.01488 D101 -1.42626 0.00000 0.00000 0.00048 0.00048 -1.42578 D102 -1.83785 0.00000 0.00000 0.00031 0.00031 -1.83753 D103 -1.78461 0.00000 0.00000 -0.00024 -0.00024 -1.78485 D104 -2.21834 0.00000 0.00000 0.00061 0.00061 -2.21773 D105 -2.26278 0.00001 0.00000 -0.00006 -0.00006 -2.26284 D106 0.09699 0.00000 0.00000 -0.00033 -0.00033 0.09666 D107 2.79894 0.00000 0.00000 0.00100 0.00100 2.79994 D108 1.70667 -0.00001 0.00000 0.00058 0.00058 1.70725 D109 1.29508 0.00000 0.00000 0.00041 0.00041 1.29549 D110 1.34832 0.00000 0.00000 -0.00014 -0.00014 1.34818 D111 0.91459 0.00000 0.00000 0.00070 0.00070 0.91530 D112 0.87015 0.00001 0.00000 0.00003 0.00003 0.87018 D113 -3.05327 0.00000 0.00000 -0.00024 -0.00024 -3.05350 D114 -0.35132 0.00000 0.00000 0.00110 0.00110 -0.35022 D115 -0.16004 0.00000 0.00000 0.00021 0.00021 -0.15982 D116 2.98927 0.00000 0.00000 0.00013 0.00013 2.98940 D117 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D118 -0.91892 0.00000 0.00000 -0.00057 -0.00057 -0.91949 D119 -0.41371 0.00000 0.00000 -0.00071 -0.00071 -0.41442 D120 -1.28610 0.00000 0.00000 -0.00088 -0.00088 -1.28699 D121 -0.39132 0.00000 0.00000 -0.00125 -0.00125 -0.39258 D122 1.40667 0.00000 0.00000 -0.00006 -0.00006 1.40661 D123 -2.21006 0.00000 0.00000 -0.00142 -0.00142 -2.21149 D124 0.41497 0.00000 0.00000 -0.00064 -0.00064 0.41433 D125 -0.50421 0.00000 0.00000 -0.00095 -0.00095 -0.50516 D126 0.00100 0.00000 0.00000 -0.00109 -0.00109 -0.00009 D127 -0.87140 0.00000 0.00000 -0.00125 -0.00125 -0.87265 D128 0.02338 0.00000 0.00000 -0.00163 -0.00163 0.02176 D129 1.82138 0.00000 0.00000 -0.00043 -0.00043 1.82094 D130 -1.79536 0.00000 0.00000 -0.00180 -0.00180 -1.79715 D131 0.91993 0.00000 0.00000 -0.00051 -0.00051 0.91942 D132 0.00074 0.00000 0.00000 -0.00082 -0.00082 -0.00008 D133 0.50596 0.00000 0.00000 -0.00096 -0.00096 0.50499 D134 -0.36644 0.00000 0.00000 -0.00113 -0.00113 -0.36757 D135 0.52834 0.00000 0.00000 -0.00150 -0.00150 0.52684 D136 2.32633 0.00000 0.00000 -0.00031 -0.00031 2.32602 D137 -1.29040 0.00000 0.00000 -0.00167 -0.00167 -1.29207 D138 0.39356 0.00000 0.00000 -0.00117 -0.00117 0.39239 D139 -0.52563 0.00000 0.00000 -0.00148 -0.00148 -0.52710 D140 -0.02041 0.00000 0.00000 -0.00162 -0.00162 -0.02203 D141 -0.89281 0.00000 0.00000 -0.00178 -0.00178 -0.89459 D142 0.00197 0.00000 0.00000 -0.00216 -0.00216 -0.00019 D143 1.79996 0.00000 0.00000 -0.00097 -0.00096 1.79900 D144 -1.81677 0.00000 0.00000 -0.00233 -0.00233 -1.81909 D145 1.28767 -0.00001 0.00000 -0.00084 -0.00084 1.28683 D146 0.36849 -0.00001 0.00000 -0.00115 -0.00115 0.36734 D147 0.87370 -0.00001 0.00000 -0.00129 -0.00129 0.87241 D148 0.00130 -0.00001 0.00000 -0.00146 -0.00146 -0.00015 D149 0.89608 -0.00001 0.00000 -0.00183 -0.00183 0.89425 D150 2.69408 -0.00001 0.00000 -0.00064 -0.00064 2.69344 D151 -0.92266 -0.00001 0.00000 -0.00200 -0.00200 -0.92466 D152 -1.40661 0.00000 0.00000 0.00009 0.00009 -1.40652 D153 -2.32580 0.00000 0.00000 -0.00022 -0.00022 -2.32602 D154 -1.82059 0.00000 0.00000 -0.00036 -0.00036 -1.82094 D155 -2.69298 0.00000 0.00000 -0.00052 -0.00052 -2.69351 D156 -1.79820 0.00000 0.00000 -0.00090 -0.00090 -1.79910 D157 -0.00021 0.00000 0.00000 0.00030 0.00030 0.00009 D158 2.66624 0.00000 0.00000 -0.00107 -0.00107 2.66518 D159 2.21231 0.00000 0.00000 -0.00127 -0.00127 2.21103 D160 1.29312 0.00000 0.00000 -0.00158 -0.00158 1.29154 D161 1.79833 0.00000 0.00000 -0.00172 -0.00172 1.79661 D162 0.92594 0.00000 0.00000 -0.00189 -0.00189 0.92405 D163 1.82072 0.00000 0.00000 -0.00226 -0.00226 1.81846 D164 -2.66448 0.00000 0.00000 -0.00107 -0.00107 -2.66554 D165 0.00198 0.00000 0.00000 -0.00243 -0.00243 -0.00045 D166 1.42530 0.00000 0.00000 0.00058 0.00058 1.42588 D167 -1.70781 0.00000 0.00000 0.00071 0.00071 -1.70710 D168 1.78499 0.00000 0.00000 -0.00014 -0.00014 1.78485 D169 -1.34813 0.00000 0.00000 0.00000 0.00000 -1.34813 D170 1.83718 0.00000 0.00000 0.00046 0.00046 1.83763 D171 -1.29594 0.00000 0.00000 0.00059 0.00059 -1.29535 D172 2.26296 0.00000 0.00000 -0.00006 -0.00006 2.26290 D173 -0.87016 0.00000 0.00000 0.00008 0.00008 -0.87008 D174 2.21713 0.00000 0.00000 0.00080 0.00079 2.21792 D175 -0.91599 0.00000 0.00000 0.00093 0.00093 -0.91506 D176 -0.09662 0.00000 0.00000 -0.00018 -0.00018 -0.09680 D177 3.05345 0.00000 0.00000 -0.00005 -0.00005 3.05340 D178 -2.80070 0.00000 0.00000 0.00114 0.00114 -2.79955 D179 0.34937 0.00000 0.00000 0.00128 0.00128 0.35065 D180 0.15991 0.00000 0.00000 -0.00003 -0.00004 0.15988 D181 -2.98923 0.00000 0.00000 -0.00016 -0.00016 -2.98939 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003699 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-9.146761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898789 -0.701064 1.479261 2 6 0 0.899390 0.702017 1.478541 3 6 0 1.309904 1.365303 0.326568 4 6 0 2.420937 0.777935 -0.519613 5 6 0 2.420234 -0.780291 -0.518841 6 6 0 1.308581 -1.365824 0.327829 7 1 0 0.369951 -1.240140 2.260655 8 1 0 0.371000 1.242333 2.259385 9 1 0 1.159491 2.440001 0.255701 10 1 0 2.376898 1.173483 -1.539856 11 1 0 2.375900 -1.176828 -1.538715 12 1 0 1.157380 -2.440505 0.258101 13 1 0 3.369083 1.140686 -0.101158 14 1 0 3.368010 -1.143490 -0.099954 15 6 0 -1.494088 1.142338 -0.259237 16 6 0 -0.343548 0.696542 -1.075553 17 6 0 -0.344050 -0.697422 -1.074636 18 6 0 -1.495039 -1.141269 -0.257791 19 1 0 0.055471 1.341975 -1.846386 20 1 0 0.054211 -1.344027 -1.844907 21 8 0 -2.072215 0.001100 0.309562 22 8 0 -1.928179 2.243188 -0.049795 23 8 0 -1.929983 -2.241528 -0.047025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403081 0.000000 3 C 2.401581 1.391227 0.000000 4 C 2.915454 2.512666 1.515063 0.000000 5 C 2.512665 2.915432 2.559517 1.558227 0.000000 6 C 1.391269 2.401571 2.731128 2.559531 1.515082 7 H 1.086669 2.159625 3.378245 4.001133 3.484354 8 H 2.159617 1.086672 2.152311 3.484356 4.001114 9 H 3.381028 2.140929 1.087484 2.225943 3.543963 10 H 3.848870 3.393528 2.158427 1.095123 2.204900 11 H 3.393580 3.848892 3.328371 2.204925 1.095148 12 H 2.140971 3.381047 3.809479 3.543977 2.225927 13 H 3.462964 2.964332 2.115093 1.098032 2.182872 14 H 2.964239 3.462893 3.272883 2.182873 1.098025 15 C 3.485164 2.990400 2.873196 3.940560 4.368732 16 C 3.166035 2.840479 2.268720 2.821006 3.182681 17 C 2.840255 3.165957 2.992285 3.182748 2.820823 18 C 2.990242 3.485089 3.806847 4.368841 3.940536 19 H 3.993135 3.489540 2.509159 2.770181 3.443617 20 H 3.489528 3.993236 3.692227 3.443911 2.770255 21 O 3.269265 3.269287 3.646927 4.634590 4.634537 22 O 4.358713 3.564571 3.376021 4.613297 5.316966 23 O 3.564341 4.358573 4.862681 5.317048 4.613265 6 7 8 9 10 6 C 0.000000 7 H 2.152357 0.000000 8 H 3.378232 2.482473 0.000000 9 H 3.809427 4.264580 2.463914 0.000000 10 H 3.328307 4.929229 4.296813 2.512006 0.000000 11 H 2.158443 4.296865 4.929252 4.216755 2.350311 12 H 1.087503 2.463970 4.264602 4.880507 4.216727 13 H 3.272964 4.499032 3.817197 2.588023 1.747959 14 H 2.115107 3.817090 4.498967 4.224388 2.902411 15 C 3.806636 3.937092 3.135604 2.998428 4.077436 16 C 2.992050 3.923022 3.454023 2.659137 2.800692 17 C 2.268228 3.453767 3.922964 3.724762 3.334707 18 C 2.872919 3.135369 3.936984 4.487281 4.689740 19 H 3.691839 4.861482 4.119083 2.615968 2.347632 20 H 2.508925 4.118996 4.861567 4.466885 3.438864 21 O 3.646725 3.363274 3.363298 4.049082 4.958774 22 O 4.862529 4.770026 3.408849 3.108982 4.679555 23 O 3.375747 3.408498 4.769836 5.617223 5.695618 11 12 13 14 15 11 H 0.000000 12 H 2.512015 0.000000 13 H 2.902388 4.224409 0.000000 14 H 1.747978 2.587921 2.284177 0.000000 15 C 4.689605 4.487169 4.865740 5.374978 0.000000 16 C 3.334581 3.724578 3.863980 4.255958 1.479476 17 C 2.800594 2.658725 4.256015 3.863725 2.317796 18 C 4.077524 2.998248 5.375085 4.865611 2.283607 19 H 3.438520 4.466568 3.750516 4.494495 2.227113 20 H 2.347754 2.615701 4.494757 3.750512 3.330704 21 O 4.958767 4.048997 5.574503 5.574392 1.400067 22 O 5.695479 5.617157 5.411020 6.286631 1.201737 23 O 4.679674 3.108779 6.286685 5.410843 3.418418 16 17 18 19 20 16 C 0.000000 17 C 1.393964 0.000000 18 C 2.317803 1.479531 0.000000 19 H 1.081658 2.216835 3.330798 0.000000 20 H 2.216763 1.081678 2.227156 2.686003 0.000000 21 O 2.321739 2.321744 1.400011 3.312568 3.312521 22 O 2.440358 3.493845 3.418394 2.823967 4.474417 23 O 3.493837 2.440375 1.201735 4.474508 2.823989 21 22 23 21 O 0.000000 22 O 2.275267 0.000000 23 O 2.275251 4.484716 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 0.934113 -0.701665 1.460985 2 6 0 0.934185 0.701416 1.461097 3 6 0 1.311072 1.365543 0.298167 4 6 0 2.397455 0.779099 -0.580054 5 6 0 2.397339 -0.779128 -0.580205 6 6 0 1.310774 -1.365585 0.297813 7 1 0 0.428221 -1.241406 2.256977 8 1 0 0.428336 1.241068 2.257179 9 1 0 1.158288 2.440225 0.232317 10 1 0 2.323872 1.175237 -1.598363 11 1 0 2.323758 -1.175074 -1.598616 12 1 0 1.158014 -2.440282 0.231824 13 1 0 3.357142 1.141961 -0.188893 14 1 0 3.356931 -1.142216 -0.189041 15 6 0 -1.508566 1.141862 -0.206676 16 6 0 -0.381882 0.696988 -1.056098 17 6 0 -0.381852 -0.696976 -1.056010 18 6 0 -1.508649 -1.141745 -0.206586 19 1 0 -0.005489 1.343031 -1.837726 20 1 0 -0.005734 -1.342972 -1.837836 21 8 0 -2.069638 0.000068 0.377866 22 8 0 -1.936836 2.242423 0.015862 23 8 0 -1.936936 -2.242294 0.015969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240300 0.8476865 0.6466915 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3573235457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. SCF Done: E(RB3LYP) = -612.683396803 A.U. after 16 cycles Convg = 0.2829D-08 -V/T = 2.0092 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 0.000003030 -0.000009614 -0.000030571 2 6 0.000003303 0.000004612 -0.000004603 3 6 0.000000541 0.000000843 0.000000833 4 6 0.000007987 0.000002079 -0.000011354 5 6 0.000000045 -0.000008584 -0.000024477 6 6 0.000008543 -0.000009405 0.000017336 7 1 0.000008696 -0.000000669 0.000001458 8 1 0.000008984 0.000000337 0.000001075 9 1 0.000002164 0.000003263 -0.000003312 10 1 -0.000004628 -0.000000083 -0.000000583 11 1 -0.000003074 0.000008131 0.000012160 12 1 -0.000000718 0.000009236 -0.000002022 13 1 -0.000007682 -0.000001220 -0.000013224 14 1 -0.000006221 0.000000601 -0.000011787 15 6 -0.000007083 0.000006097 0.000021435 16 6 -0.000010563 -0.000001010 0.000010017 17 6 -0.000016195 -0.000001907 -0.000009729 18 6 0.000003968 -0.000004793 0.000009865 19 1 -0.000001778 -0.000000643 -0.000000029 20 1 -0.000000604 -0.000000103 0.000014233 21 8 -0.000001938 0.000004226 0.000010583 22 8 0.000007540 -0.000005759 0.000005492 23 8 0.000005682 0.000004365 0.000007205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030571 RMS 0.000008663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014107 RMS 0.000002079 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01191 0.00015 0.00124 0.00265 0.00274 Eigenvalues --- 0.00393 0.00565 0.00591 0.00640 0.00933 Eigenvalues --- 0.00966 0.01105 0.01151 0.01216 0.01271 Eigenvalues --- 0.01473 0.01566 0.01812 0.01892 0.02028 Eigenvalues --- 0.02055 0.02268 0.02434 0.02539 0.02586 Eigenvalues --- 0.03227 0.03289 0.04061 0.04481 0.04681 Eigenvalues --- 0.04987 0.05311 0.06910 0.07145 0.08951 Eigenvalues --- 0.09485 0.09518 0.10745 0.12449 0.15072 Eigenvalues --- 0.16990 0.19006 0.21379 0.22537 0.22899 Eigenvalues --- 0.23789 0.24131 0.24382 0.25310 0.25687 Eigenvalues --- 0.26294 0.27577 0.27758 0.28374 0.29067 Eigenvalues --- 0.30356 0.30853 0.32427 0.33398 0.33641 Eigenvalues --- 0.43260 0.80557 0.81745 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.34158 -0.33992 -0.23897 -0.23843 -0.18428 R24 R20 R15 R7 R4 1 -0.18108 -0.15141 -0.15078 -0.13993 -0.13878 RFO step: Lambda0=2.731956075D-09 Lambda=-2.18175434D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008438 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65144 0.00001 0.00000 -0.00001 -0.00001 2.65143 R2 2.62912 -0.00001 0.00000 -0.00005 -0.00005 2.62907 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 5.36730 -0.00001 0.00000 -0.00012 -0.00012 5.36719 R5 2.62904 0.00000 0.00000 0.00005 0.00005 2.62908 R6 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R7 5.36773 0.00000 0.00000 -0.00048 -0.00048 5.36725 R8 2.86306 0.00000 0.00000 0.00002 0.00002 2.86307 R9 2.05505 0.00000 0.00000 0.00002 0.00002 2.05507 R10 4.28726 0.00000 0.00000 -0.00072 -0.00072 4.28654 R11 4.74162 0.00000 0.00000 -0.00041 -0.00041 4.74121 R12 2.94462 0.00000 0.00000 0.00000 0.00000 2.94462 R13 2.06948 0.00000 0.00000 -0.00002 -0.00002 2.06946 R14 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R15 5.33093 0.00000 0.00000 -0.00016 -0.00016 5.33077 R16 5.23488 0.00000 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0.00000 0.00012 0.00012 -2.66543 D165 -0.00045 0.00000 0.00000 0.00047 0.00047 0.00002 D166 1.42588 0.00000 0.00000 0.00003 0.00003 1.42591 D167 -1.70710 0.00000 0.00000 0.00002 0.00002 -1.70708 D168 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 D169 -1.34813 0.00000 0.00000 -0.00003 -0.00003 -1.34816 D170 1.83763 0.00000 0.00000 0.00002 0.00002 1.83766 D171 -1.29535 0.00000 0.00000 0.00001 0.00001 -1.29533 D172 2.26290 0.00000 0.00000 -0.00010 -0.00010 2.26280 D173 -0.87008 0.00000 0.00000 -0.00011 -0.00011 -0.87019 D174 2.21792 0.00000 0.00000 0.00001 0.00001 2.21793 D175 -0.91506 0.00000 0.00000 0.00000 0.00000 -0.91506 D176 -0.09680 0.00000 0.00000 0.00015 0.00015 -0.09665 D177 3.05340 0.00000 0.00000 0.00014 0.00014 3.05355 D178 -2.79955 0.00000 0.00000 -0.00020 -0.00020 -2.79975 D179 0.35065 0.00000 0.00000 -0.00021 -0.00021 0.35044 D180 0.15988 0.00000 0.00000 -0.00012 -0.00012 0.15976 D181 -2.98939 0.00000 0.00000 -0.00011 -0.00011 -2.98950 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-9.542773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,17) 2.8403 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8405 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2687 -DE/DX = 0.0 ! ! R11 R(3,19) 2.5092 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0951 -DE/DX = 0.0 ! ! R14 R(4,13) 1.098 -DE/DX = 0.0 ! ! R15 R(4,16) 2.821 -DE/DX = 0.0 ! ! R16 R(4,19) 2.7702 -DE/DX = 0.0 ! ! R17 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R18 R(5,11) 1.0951 -DE/DX = 0.0 ! ! R19 R(5,14) 1.098 -DE/DX = 0.0 ! ! R20 R(5,17) 2.8208 -DE/DX = 0.0 ! ! R21 R(5,20) 2.7703 -DE/DX = 0.0 ! ! R22 R(6,12) 1.0875 -DE/DX = 0.0 ! ! R23 R(6,17) 2.2682 -DE/DX = 0.0 ! ! R24 R(6,20) 2.5089 -DE/DX = 0.0 ! ! R25 R(9,16) 2.6591 -DE/DX = 0.0 ! ! R26 R(10,16) 2.8007 -DE/DX = 0.0 ! ! R27 R(11,17) 2.8006 -DE/DX = 0.0 ! ! R28 R(12,17) 2.6587 -DE/DX = 0.0 ! ! R29 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R30 R(15,21) 1.4001 -DE/DX = 0.0 ! ! R31 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R32 R(16,17) 1.394 -DE/DX = 0.0 ! ! R33 R(16,19) 1.0817 -DE/DX = 0.0 ! ! R34 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R35 R(17,20) 1.0817 -DE/DX = 0.0 ! ! R36 R(18,21) 1.4 -DE/DX = 0.0 ! ! R37 R(18,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5064 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(2,1,17) 89.9108 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.0944 -DE/DX = 0.0 ! ! A5 A(7,1,17) 115.7381 -DE/DX = 0.0 ! ! A6 A(1,2,3) 118.5102 -DE/DX = 0.0 ! ! A7 A(1,2,8) 119.7782 -DE/DX = 0.0 ! ! A8 A(1,2,16) 89.9052 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.0935 -DE/DX = 0.0 ! ! A10 A(8,2,16) 115.741 -DE/DX = 0.0 ! ! A11 A(2,3,4) 119.6047 -DE/DX = 0.0 ! ! A12 A(2,3,9) 118.9669 -DE/DX = 0.0 ! ! A13 A(2,3,19) 124.4111 -DE/DX = 0.0 ! ! A14 A(4,3,9) 116.6257 -DE/DX = 0.0 ! ! A15 A(9,3,19) 83.3159 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7728 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.5366 -DE/DX = 0.0 ! ! A18 A(3,4,13) 106.9956 -DE/DX = 0.0 ! ! A19 A(5,4,10) 111.2005 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.3031 -DE/DX = 0.0 ! ! A21 A(5,4,16) 88.3269 -DE/DX = 0.0 ! ! A22 A(5,4,19) 101.7395 -DE/DX = 0.0 ! ! A23 A(10,4,13) 105.6904 -DE/DX = 0.0 ! ! A24 A(10,4,19) 56.3525 -DE/DX = 0.0 ! ! A25 A(13,4,16) 158.5646 -DE/DX = 0.0 ! ! A26 A(13,4,19) 148.4957 -DE/DX = 0.0 ! ! A27 A(4,5,6) 112.7727 -DE/DX = 0.0 ! ! A28 A(4,5,11) 111.2011 -DE/DX = 0.0 ! ! A29 A(4,5,14) 109.3036 -DE/DX = 0.0 ! ! A30 A(4,5,17) 88.3363 -DE/DX = 0.0 ! ! A31 A(4,5,20) 101.7501 -DE/DX = 0.0 ! ! A32 A(6,5,11) 110.535 -DE/DX = 0.0 ! ! A33 A(6,5,14) 106.9958 -DE/DX = 0.0 ! ! A34 A(11,5,14) 105.6908 -DE/DX = 0.0 ! ! A35 A(11,5,20) 56.3556 -DE/DX = 0.0 ! ! A36 A(14,5,17) 158.5516 -DE/DX = 0.0 ! ! A37 A(14,5,20) 148.4861 -DE/DX = 0.0 ! ! A38 A(1,6,5) 119.6006 -DE/DX = 0.0 ! ! A39 A(1,6,12) 118.9658 -DE/DX = 0.0 ! ! A40 A(1,6,20) 124.4233 -DE/DX = 0.0 ! ! A41 A(5,6,12) 116.6216 -DE/DX = 0.0 ! ! A42 A(12,6,20) 83.3126 -DE/DX = 0.0 ! ! A43 A(16,15,21) 107.4376 -DE/DX = 0.0 ! ! A44 A(16,15,22) 130.7754 -DE/DX = 0.0 ! ! A45 A(21,15,22) 121.7852 -DE/DX = 0.0 ! ! A46 A(2,16,4) 52.694 -DE/DX = 0.0 ! ! A47 A(2,16,9) 45.6725 -DE/DX = 0.0 ! ! A48 A(2,16,10) 73.9603 -DE/DX = 0.0 ! ! A49 A(2,16,15) 81.0009 -DE/DX = 0.0 ! ! A50 A(2,16,17) 90.0856 -DE/DX = 0.0 ! ! A51 A(2,16,19) 118.5691 -DE/DX = 0.0 ! ! A52 A(3,16,10) 49.03 -DE/DX = 0.0 ! ! A53 A(3,16,15) 97.8711 -DE/DX = 0.0 ! ! A54 A(3,16,17) 107.1354 -DE/DX = 0.0 ! ! A55 A(4,16,9) 47.8179 -DE/DX = 0.0 ! ! A56 A(4,16,15) 130.1399 -DE/DX = 0.0 ! ! A57 A(4,16,17) 91.6662 -DE/DX = 0.0 ! ! A58 A(9,16,10) 54.7112 -DE/DX = 0.0 ! ! A59 A(9,16,15) 88.0387 -DE/DX = 0.0 ! ! A60 A(9,16,17) 130.9593 -DE/DX = 0.0 ! ! A61 A(9,16,19) 75.938 -DE/DX = 0.0 ! ! A62 A(10,16,15) 142.7067 -DE/DX = 0.0 ! ! A63 A(10,16,17) 99.8316 -DE/DX = 0.0 ! ! A64 A(10,16,19) 54.6841 -DE/DX = 0.0 ! ! A65 A(15,16,17) 107.4983 -DE/DX = 0.0 ! ! A66 A(15,16,19) 120.0188 -DE/DX = 0.0 ! ! A67 A(17,16,19) 126.6774 -DE/DX = 0.0 ! ! A68 A(1,17,5) 52.6981 -DE/DX = 0.0 ! ! A69 A(1,17,11) 73.9665 -DE/DX = 0.0 ! ! A70 A(1,17,12) 45.6788 -DE/DX = 0.0 ! ! A71 A(1,17,16) 90.0983 -DE/DX = 0.0 ! ! A72 A(1,17,18) 81.0016 -DE/DX = 0.0 ! ! A73 A(1,17,20) 118.5832 -DE/DX = 0.0 ! ! A74 A(5,17,12) 47.8228 -DE/DX = 0.0 ! ! A75 A(5,17,16) 91.6707 -DE/DX = 0.0 ! ! A76 A(5,17,18) 130.1473 -DE/DX = 0.0 ! ! A77 A(6,17,11) 49.0345 -DE/DX = 0.0 ! ! A78 A(6,17,16) 107.147 -DE/DX = 0.0 ! ! A79 A(6,17,18) 97.8767 -DE/DX = 0.0 ! ! A80 A(11,17,12) 54.7167 -DE/DX = 0.0 ! ! A81 A(11,17,16) 99.8298 -DE/DX = 0.0 ! ! A82 A(11,17,18) 142.7191 -DE/DX = 0.0 ! ! A83 A(11,17,20) 54.6959 -DE/DX = 0.0 ! ! A84 A(12,17,16) 130.9754 -DE/DX = 0.0 ! ! A85 A(12,17,18) 88.0454 -DE/DX = 0.0 ! ! A86 A(12,17,20) 75.9438 -DE/DX = 0.0 ! ! A87 A(16,17,18) 107.4957 -DE/DX = 0.0 ! ! A88 A(16,17,20) 126.6681 -DE/DX = 0.0 ! ! A89 A(18,17,20) 120.0167 -DE/DX = 0.0 ! ! A90 A(17,18,21) 107.4379 -DE/DX = 0.0 ! ! A91 A(17,18,23) 130.7719 -DE/DX = 0.0 ! ! A92 A(21,18,23) 121.7884 -DE/DX = 0.0 ! ! A93 A(15,21,18) 109.2839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.009 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.5097 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 45.5474 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.5192 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -119.9629 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -45.5564 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) 119.9623 -DE/DX = 0.0 ! ! D9 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 35.401 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.978 -DE/DX = 0.0 ! ! D12 D(2,1,6,20) -67.3876 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -159.1357 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -4.5147 -DE/DX = 0.0 ! ! D15 D(7,1,6,20) 98.0757 -DE/DX = 0.0 ! ! D16 D(2,1,17,5) 92.0256 -DE/DX = 0.0 ! ! D17 D(2,1,17,11) 100.2032 -DE/DX = 0.0 ! ! D18 D(2,1,17,12) 156.1889 -DE/DX = 0.0 ! ! D19 D(2,1,17,16) 0.0001 -DE/DX = 0.0 ! ! D20 D(2,1,17,18) -107.7045 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 132.9217 -DE/DX = 0.0 ! ! D22 D(7,1,17,5) -144.5656 -DE/DX = 0.0 ! ! D23 D(7,1,17,11) -136.3879 -DE/DX = 0.0 ! ! D24 D(7,1,17,12) -80.4022 -DE/DX = 0.0 ! ! D25 D(7,1,17,16) 123.409 -DE/DX = 0.0 ! ! D26 D(7,1,17,18) 15.7044 -DE/DX = 0.0 ! ! D27 D(7,1,17,20) -103.6694 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -35.3855 -DE/DX = 0.0 ! ! D29 D(1,2,3,9) 169.9691 -DE/DX = 0.0 ! ! D30 D(1,2,3,19) 67.3818 -DE/DX = 0.0 ! ! D31 D(8,2,3,4) 159.1428 -DE/DX = 0.0 ! ! D32 D(8,2,3,9) 4.4974 -DE/DX = 0.0 ! ! D33 D(8,2,3,19) -98.0898 -DE/DX = 0.0 ! ! D34 D(1,2,16,4) -92.0295 -DE/DX = 0.0 ! ! D35 D(1,2,16,9) -156.1911 -DE/DX = 0.0 ! ! D36 D(1,2,16,10) -100.209 -DE/DX = 0.0 ! ! D37 D(1,2,16,15) 107.7094 -DE/DX = 0.0 ! ! D38 D(1,2,16,17) 0.0001 -DE/DX = 0.0 ! ! D39 D(1,2,16,19) -132.9165 -DE/DX = 0.0 ! ! D40 D(8,2,16,4) 144.565 -DE/DX = 0.0 ! ! D41 D(8,2,16,9) 80.4034 -DE/DX = 0.0 ! ! D42 D(8,2,16,10) 136.3856 -DE/DX = 0.0 ! ! D43 D(8,2,16,15) -15.6961 -DE/DX = 0.0 ! ! D44 D(8,2,16,17) -123.4054 -DE/DX = 0.0 ! ! D45 D(8,2,16,19) 103.678 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) 33.4974 -DE/DX = 0.0 ! ! D47 D(2,3,4,10) 158.6732 -DE/DX = 0.0 ! ! D48 D(2,3,4,13) -86.7143 -DE/DX = 0.0 ! ! D49 D(9,3,4,5) -171.2799 -DE/DX = 0.0 ! ! D50 D(9,3,4,10) -46.1041 -DE/DX = 0.0 ! ! D51 D(9,3,4,13) 68.5084 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 0.0052 -DE/DX = 0.0 ! ! D53 D(3,4,5,11) 124.8178 -DE/DX = 0.0 ! ! D54 D(3,4,5,14) -118.8724 -DE/DX = 0.0 ! ! D55 D(3,4,5,17) 48.6639 -DE/DX = 0.0 ! ! D56 D(3,4,5,20) 66.5731 -DE/DX = 0.0 ! ! D57 D(10,4,5,6) -124.809 -DE/DX = 0.0 ! ! D58 D(10,4,5,11) 0.0035 -DE/DX = 0.0 ! ! D59 D(10,4,5,14) 116.3134 -DE/DX = 0.0 ! ! D60 D(10,4,5,17) -76.1503 -DE/DX = 0.0 ! ! D61 D(10,4,5,20) -58.2411 -DE/DX = 0.0 ! ! D62 D(13,4,5,6) 118.8823 -DE/DX = 0.0 ! ! D63 D(13,4,5,11) -116.3052 -DE/DX = 0.0 ! ! D64 D(13,4,5,14) 0.0046 -DE/DX = 0.0 ! ! D65 D(13,4,5,17) 167.5409 -DE/DX = 0.0 ! ! D66 D(13,4,5,20) -174.5498 -DE/DX = 0.0 ! ! D67 D(16,4,5,6) -48.6627 -DE/DX = 0.0 ! ! D68 D(16,4,5,11) 76.1499 -DE/DX = 0.0 ! ! D69 D(16,4,5,14) -167.5403 -DE/DX = 0.0 ! ! D70 D(16,4,5,17) -0.004 -DE/DX = 0.0 ! ! D71 D(16,4,5,20) 17.9052 -DE/DX = 0.0 ! ! D72 D(19,4,5,6) -66.5711 -DE/DX = 0.0 ! ! D73 D(19,4,5,11) 58.2414 -DE/DX = 0.0 ! ! D74 D(19,4,5,14) 174.5512 -DE/DX = 0.0 ! ! D75 D(19,4,5,17) -17.9125 -DE/DX = 0.0 ! ! D76 D(19,4,5,20) -0.0032 -DE/DX = 0.0 ! ! D77 D(5,4,16,2) 88.8458 -DE/DX = 0.0 ! ! D78 D(5,4,16,9) 149.1727 -DE/DX = 0.0 ! ! D79 D(5,4,16,15) 114.7171 -DE/DX = 0.0 ! ! D80 D(5,4,16,17) 0.0081 -DE/DX = 0.0 ! ! D81 D(13,4,16,2) -57.3071 -DE/DX = 0.0 ! ! D82 D(13,4,16,9) 3.0198 -DE/DX = 0.0 ! ! D83 D(13,4,16,15) -31.4358 -DE/DX = 0.0 ! ! D84 D(13,4,16,17) -146.1448 -DE/DX = 0.0 ! ! D85 D(16,4,19,3) 55.6408 -DE/DX = 0.0 ! ! D86 D(4,5,6,1) -33.5095 -DE/DX = 0.0 ! ! D87 D(4,5,6,12) 171.2909 -DE/DX = 0.0 ! ! D88 D(11,5,6,1) -158.6847 -DE/DX = 0.0 ! ! D89 D(11,5,6,12) 46.1157 -DE/DX = 0.0 ! ! D90 D(14,5,6,1) 86.703 -DE/DX = 0.0 ! ! D91 D(14,5,6,12) -68.4967 -DE/DX = 0.0 ! ! D92 D(4,5,17,1) -88.8423 -DE/DX = 0.0 ! ! D93 D(4,5,17,12) -149.1737 -DE/DX = 0.0 ! ! D94 D(4,5,17,16) 0.0081 -DE/DX = 0.0 ! ! D95 D(4,5,17,18) -114.7047 -DE/DX = 0.0 ! ! D96 D(14,5,17,1) 57.3067 -DE/DX = 0.0 ! ! D97 D(14,5,17,12) -3.0247 -DE/DX = 0.0 ! ! D98 D(14,5,17,16) 146.1571 -DE/DX = 0.0 ! ! D99 D(14,5,17,18) 31.4443 -DE/DX = 0.0 ! ! D100 D(17,6,20,5) 115.4441 -DE/DX = 0.0 ! ! D101 D(21,15,16,2) -81.6912 -DE/DX = 0.0 ! ! D102 D(21,15,16,3) -105.283 -DE/DX = 0.0 ! ! D103 D(21,15,16,4) -102.2643 -DE/DX = 0.0 ! ! D104 D(21,15,16,9) -127.0666 -DE/DX = 0.0 ! ! D105 D(21,15,16,10) -129.6513 -DE/DX = 0.0 ! ! D106 D(21,15,16,17) 5.5379 -DE/DX = 0.0 ! ! D107 D(21,15,16,19) 160.4248 -DE/DX = 0.0 ! ! D108 D(22,15,16,2) 97.818 -DE/DX = 0.0 ! ! D109 D(22,15,16,3) 74.2262 -DE/DX = 0.0 ! ! D110 D(22,15,16,4) 77.2448 -DE/DX = 0.0 ! ! D111 D(22,15,16,9) 52.4426 -DE/DX = 0.0 ! ! D112 D(22,15,16,10) 49.8579 -DE/DX = 0.0 ! ! D113 D(22,15,16,17) -174.9529 -DE/DX = 0.0 ! ! D114 D(22,15,16,19) -20.066 -DE/DX = 0.0 ! ! D115 D(16,15,21,18) -9.1573 -DE/DX = 0.0 ! ! D116 D(22,15,21,18) 171.28 -DE/DX = 0.0 ! ! D117 D(2,16,17,1) 0.0 -DE/DX = 0.0 ! ! D118 D(2,16,17,5) -52.6831 -DE/DX = 0.0 ! ! D119 D(2,16,17,6) -23.7446 -DE/DX = 0.0 ! ! D120 D(2,16,17,11) -73.7388 -DE/DX = 0.0 ! ! D121 D(2,16,17,12) -22.4931 -DE/DX = 0.0 ! ! D122 D(2,16,17,18) 80.5926 -DE/DX = 0.0 ! ! D123 D(2,16,17,20) -126.7089 -DE/DX = 0.0 ! ! D124 D(3,16,17,1) 23.7396 -DE/DX = 0.0 ! ! D125 D(3,16,17,5) -28.9435 -DE/DX = 0.0 ! ! D126 D(3,16,17,6) -0.005 -DE/DX = 0.0 ! ! D127 D(3,16,17,11) -49.9992 -DE/DX = 0.0 ! ! D128 D(3,16,17,12) 1.2466 -DE/DX = 0.0 ! ! D129 D(3,16,17,18) 104.3322 -DE/DX = 0.0 ! ! D130 D(3,16,17,20) -102.9693 -DE/DX = 0.0 ! ! D131 D(4,16,17,1) 52.6786 -DE/DX = 0.0 ! ! D132 D(4,16,17,5) -0.0045 -DE/DX = 0.0 ! ! D133 D(4,16,17,6) 28.9341 -DE/DX = 0.0 ! ! D134 D(4,16,17,11) -21.0602 -DE/DX = 0.0 ! ! D135 D(4,16,17,12) 30.1856 -DE/DX = 0.0 ! ! D136 D(4,16,17,18) 133.2713 -DE/DX = 0.0 ! ! D137 D(4,16,17,20) -74.0302 -DE/DX = 0.0 ! ! D138 D(9,16,17,1) 22.4824 -DE/DX = 0.0 ! ! D139 D(9,16,17,5) -30.2007 -DE/DX = 0.0 ! ! D140 D(9,16,17,6) -1.2621 -DE/DX = 0.0 ! ! D141 D(9,16,17,11) -51.2564 -DE/DX = 0.0 ! ! D142 D(9,16,17,12) -0.0106 -DE/DX = 0.0 ! ! D143 D(9,16,17,18) 103.0751 -DE/DX = 0.0 ! ! D144 D(9,16,17,20) -104.2264 -DE/DX = 0.0 ! ! D145 D(10,16,17,1) 73.73 -DE/DX = 0.0 ! ! D146 D(10,16,17,5) 21.0469 -DE/DX = 0.0 ! ! D147 D(10,16,17,6) 49.9854 -DE/DX = 0.0 ! ! D148 D(10,16,17,11) -0.0088 -DE/DX = 0.0 ! ! D149 D(10,16,17,12) 51.237 -DE/DX = 0.0 ! ! D150 D(10,16,17,18) 154.3226 -DE/DX = 0.0 ! ! D151 D(10,16,17,20) -52.9789 -DE/DX = 0.0 ! ! D152 D(15,16,17,1) -80.5878 -DE/DX = 0.0 ! ! D153 D(15,16,17,5) -133.2709 -DE/DX = 0.0 ! ! D154 D(15,16,17,6) -104.3323 -DE/DX = 0.0 ! ! D155 D(15,16,17,11) -154.3266 -DE/DX = 0.0 ! ! D156 D(15,16,17,12) -103.0808 -DE/DX = 0.0 ! ! D157 D(15,16,17,18) 0.0049 -DE/DX = 0.0 ! ! D158 D(15,16,17,20) 152.7034 -DE/DX = 0.0 ! ! D159 D(19,16,17,1) 126.6829 -DE/DX = 0.0 ! ! D160 D(19,16,17,5) 73.9998 -DE/DX = 0.0 ! ! D161 D(19,16,17,6) 102.9384 -DE/DX = 0.0 ! ! D162 D(19,16,17,11) 52.9441 -DE/DX = 0.0 ! ! D163 D(19,16,17,12) 104.1899 -DE/DX = 0.0 ! ! D164 D(19,16,17,18) -152.7244 -DE/DX = 0.0 ! ! D165 D(19,16,17,20) -0.0259 -DE/DX = 0.0 ! ! D166 D(1,17,18,21) 81.697 -DE/DX = 0.0 ! ! D167 D(1,17,18,23) -97.8096 -DE/DX = 0.0 ! ! D168 D(5,17,18,21) 102.2644 -DE/DX = 0.0 ! ! D169 D(5,17,18,23) -77.2422 -DE/DX = 0.0 ! ! D170 D(6,17,18,21) 105.2887 -DE/DX = 0.0 ! ! D171 D(6,17,18,23) -74.2179 -DE/DX = 0.0 ! ! D172 D(11,17,18,21) 129.6548 -DE/DX = 0.0 ! ! D173 D(11,17,18,23) -49.8518 -DE/DX = 0.0 ! ! D174 D(12,17,18,21) 127.0776 -DE/DX = 0.0 ! ! D175 D(12,17,18,23) -52.4289 -DE/DX = 0.0 ! ! D176 D(16,17,18,21) -5.5463 -DE/DX = 0.0 ! ! D177 D(16,17,18,23) 174.9471 -DE/DX = 0.0 ! ! D178 D(20,17,18,21) -160.4025 -DE/DX = 0.0 ! ! D179 D(20,17,18,23) 20.091 -DE/DX = 0.0 ! ! D180 D(17,18,21,15) 9.1602 -DE/DX = 0.0 ! ! D181 D(23,18,21,15) -171.2794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898789 -0.701064 1.479261 2 6 0 0.899390 0.702017 1.478541 3 6 0 1.309904 1.365303 0.326568 4 6 0 2.420937 0.777935 -0.519613 5 6 0 2.420234 -0.780291 -0.518841 6 6 0 1.308581 -1.365824 0.327829 7 1 0 0.369951 -1.240140 2.260655 8 1 0 0.371000 1.242333 2.259385 9 1 0 1.159491 2.440001 0.255701 10 1 0 2.376898 1.173483 -1.539856 11 1 0 2.375900 -1.176828 -1.538715 12 1 0 1.157380 -2.440505 0.258101 13 1 0 3.369083 1.140686 -0.101158 14 1 0 3.368010 -1.143490 -0.099954 15 6 0 -1.494088 1.142338 -0.259237 16 6 0 -0.343548 0.696542 -1.075553 17 6 0 -0.344050 -0.697422 -1.074636 18 6 0 -1.495039 -1.141269 -0.257791 19 1 0 0.055471 1.341975 -1.846386 20 1 0 0.054211 -1.344027 -1.844907 21 8 0 -2.072215 0.001100 0.309562 22 8 0 -1.928179 2.243188 -0.049795 23 8 0 -1.929983 -2.241528 -0.047025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403081 0.000000 3 C 2.401581 1.391227 0.000000 4 C 2.915454 2.512666 1.515063 0.000000 5 C 2.512665 2.915432 2.559517 1.558227 0.000000 6 C 1.391269 2.401571 2.731128 2.559531 1.515082 7 H 1.086669 2.159625 3.378245 4.001133 3.484354 8 H 2.159617 1.086672 2.152311 3.484356 4.001114 9 H 3.381028 2.140929 1.087484 2.225943 3.543963 10 H 3.848870 3.393528 2.158427 1.095123 2.204900 11 H 3.393580 3.848892 3.328371 2.204925 1.095148 12 H 2.140971 3.381047 3.809479 3.543977 2.225927 13 H 3.462964 2.964332 2.115093 1.098032 2.182872 14 H 2.964239 3.462893 3.272883 2.182873 1.098025 15 C 3.485164 2.990400 2.873196 3.940560 4.368732 16 C 3.166035 2.840479 2.268720 2.821006 3.182681 17 C 2.840255 3.165957 2.992285 3.182748 2.820823 18 C 2.990242 3.485089 3.806847 4.368841 3.940536 19 H 3.993135 3.489540 2.509159 2.770181 3.443617 20 H 3.489528 3.993236 3.692227 3.443911 2.770255 21 O 3.269265 3.269287 3.646927 4.634590 4.634537 22 O 4.358713 3.564571 3.376021 4.613297 5.316966 23 O 3.564341 4.358573 4.862681 5.317048 4.613265 6 7 8 9 10 6 C 0.000000 7 H 2.152357 0.000000 8 H 3.378232 2.482473 0.000000 9 H 3.809427 4.264580 2.463914 0.000000 10 H 3.328307 4.929229 4.296813 2.512006 0.000000 11 H 2.158443 4.296865 4.929252 4.216755 2.350311 12 H 1.087503 2.463970 4.264602 4.880507 4.216727 13 H 3.272964 4.499032 3.817197 2.588023 1.747959 14 H 2.115107 3.817090 4.498967 4.224388 2.902411 15 C 3.806636 3.937092 3.135604 2.998428 4.077436 16 C 2.992050 3.923022 3.454023 2.659137 2.800692 17 C 2.268228 3.453767 3.922964 3.724762 3.334707 18 C 2.872919 3.135369 3.936984 4.487281 4.689740 19 H 3.691839 4.861482 4.119083 2.615968 2.347632 20 H 2.508925 4.118996 4.861567 4.466885 3.438864 21 O 3.646725 3.363274 3.363298 4.049082 4.958774 22 O 4.862529 4.770026 3.408849 3.108982 4.679555 23 O 3.375747 3.408498 4.769836 5.617223 5.695618 11 12 13 14 15 11 H 0.000000 12 H 2.512015 0.000000 13 H 2.902388 4.224409 0.000000 14 H 1.747978 2.587921 2.284177 0.000000 15 C 4.689605 4.487169 4.865740 5.374978 0.000000 16 C 3.334581 3.724578 3.863980 4.255958 1.479476 17 C 2.800594 2.658725 4.256015 3.863725 2.317796 18 C 4.077524 2.998248 5.375085 4.865611 2.283607 19 H 3.438520 4.466568 3.750516 4.494495 2.227113 20 H 2.347754 2.615701 4.494757 3.750512 3.330704 21 O 4.958767 4.048997 5.574503 5.574392 1.400067 22 O 5.695479 5.617157 5.411020 6.286631 1.201737 23 O 4.679674 3.108779 6.286685 5.410843 3.418418 16 17 18 19 20 16 C 0.000000 17 C 1.393964 0.000000 18 C 2.317803 1.479531 0.000000 19 H 1.081658 2.216835 3.330798 0.000000 20 H 2.216763 1.081678 2.227156 2.686003 0.000000 21 O 2.321739 2.321744 1.400011 3.312568 3.312521 22 O 2.440358 3.493845 3.418394 2.823967 4.474417 23 O 3.493837 2.440375 1.201735 4.474508 2.823989 21 22 23 21 O 0.000000 22 O 2.275267 0.000000 23 O 2.275251 4.484716 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 0.934113 -0.701665 1.460985 2 6 0 0.934185 0.701416 1.461097 3 6 0 1.311072 1.365543 0.298167 4 6 0 2.397455 0.779099 -0.580054 5 6 0 2.397339 -0.779128 -0.580205 6 6 0 1.310774 -1.365585 0.297813 7 1 0 0.428221 -1.241406 2.256977 8 1 0 0.428336 1.241068 2.257179 9 1 0 1.158288 2.440225 0.232317 10 1 0 2.323872 1.175237 -1.598363 11 1 0 2.323758 -1.175074 -1.598616 12 1 0 1.158014 -2.440282 0.231824 13 1 0 3.357142 1.141961 -0.188893 14 1 0 3.356931 -1.142216 -0.189041 15 6 0 -1.508566 1.141862 -0.206676 16 6 0 -0.381882 0.696988 -1.056098 17 6 0 -0.381852 -0.696976 -1.056010 18 6 0 -1.508649 -1.141745 -0.206586 19 1 0 -0.005489 1.343031 -1.837726 20 1 0 -0.005734 -1.342972 -1.837836 21 8 0 -2.069638 0.000068 0.377866 22 8 0 -1.936836 2.242423 0.015862 23 8 0 -1.936936 -2.242294 0.015969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240300 0.8476865 0.6466915 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20930 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26656 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05261 0.01826 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10258 0.10575 0.12021 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30572 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45559 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56250 0.57121 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62010 0.63278 0.64373 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89302 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94368 0.94388 0.97257 0.99759 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07563 1.07799 1.08165 Alpha virt. eigenvalues -- 1.14943 1.15944 1.18249 1.19678 1.23765 Alpha virt. eigenvalues -- 1.24273 1.31786 1.35064 1.35629 1.37408 Alpha virt. eigenvalues -- 1.38492 1.40375 1.43687 1.45296 1.48595 Alpha virt. eigenvalues -- 1.50209 1.51618 1.52380 1.61582 1.63364 Alpha virt. eigenvalues -- 1.69144 1.71425 1.72023 1.73007 1.76305 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79644 1.80456 1.82032 Alpha virt. eigenvalues -- 1.82443 1.84874 1.85989 1.86525 1.89840 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98629 2.01076 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07176 2.08681 2.08811 Alpha virt. eigenvalues -- 2.13512 2.14458 2.22478 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29540 2.31462 2.37115 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41448 2.42270 2.46729 Alpha virt. eigenvalues -- 2.52134 2.57991 2.58157 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67364 2.69211 2.69764 Alpha virt. eigenvalues -- 2.72639 2.81354 2.83418 2.89749 2.92083 Alpha virt. eigenvalues -- 2.99339 3.03256 3.08486 3.14578 3.23701 Alpha virt. eigenvalues -- 4.03887 4.09577 4.10946 4.17761 4.30261 Alpha virt. eigenvalues -- 4.34165 4.40750 4.41729 4.50912 4.54853 Alpha virt. eigenvalues -- 4.55469 4.74081 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896017 0.512258 -0.042800 -0.028369 -0.031221 0.546447 2 C 0.512258 4.895925 0.546502 -0.031222 -0.028368 -0.042803 3 C -0.042800 0.546502 4.989141 0.372824 -0.031956 -0.021651 4 C -0.028369 -0.031222 0.372824 5.061508 0.327550 -0.031954 5 C -0.031221 -0.028368 -0.031956 0.327550 5.061517 0.372813 6 C 0.546447 -0.042803 -0.021651 -0.031954 0.372813 4.989235 7 H 0.372194 -0.045387 0.005500 -0.000087 0.005056 -0.047012 8 H -0.045391 0.372195 -0.047014 0.005056 -0.000087 0.005500 9 H 0.006671 -0.038226 0.364730 -0.045644 0.004711 0.000227 10 H 0.000743 0.003594 -0.033832 0.364448 -0.029468 0.001400 11 H 0.003595 0.000743 0.001401 -0.029468 0.364445 -0.033838 12 H -0.038225 0.006671 0.000227 0.004711 -0.045641 0.364726 13 H 0.001668 -0.005806 -0.035601 0.375138 -0.032131 0.001683 14 H -0.005807 0.001668 0.001682 -0.032129 0.375140 -0.035598 15 C -0.000911 -0.002567 -0.005487 0.000741 0.000133 0.000234 16 C -0.030017 -0.003720 0.100617 -0.012733 -0.010362 -0.018696 17 C -0.003748 -0.030002 -0.018684 -0.010358 -0.012755 0.100678 18 C -0.002568 -0.000912 0.000234 0.000133 0.000743 -0.005500 19 H 0.000617 0.000291 -0.009874 -0.003137 -0.000388 0.000943 20 H 0.000293 0.000617 0.000943 -0.000388 -0.003141 -0.009888 21 O 0.003592 0.003589 -0.002026 -0.000007 -0.000007 -0.002028 22 O 0.000144 -0.002274 -0.002597 0.000089 0.000000 0.000023 23 O -0.002276 0.000144 0.000023 0.000000 0.000089 -0.002595 7 8 9 10 11 12 1 C 0.372194 -0.045391 0.006671 0.000743 0.003595 -0.038225 2 C -0.045387 0.372195 -0.038226 0.003594 0.000743 0.006671 3 C 0.005500 -0.047014 0.364730 -0.033832 0.001401 0.000227 4 C -0.000087 0.005056 -0.045644 0.364448 -0.029468 0.004711 5 C 0.005056 -0.000087 0.004711 -0.029468 0.364445 -0.045641 6 C -0.047012 0.005500 0.000227 0.001400 -0.033838 0.364726 7 H 0.557646 -0.006169 -0.000121 0.000012 -0.000151 -0.006574 8 H -0.006169 0.557658 -0.006576 -0.000151 0.000012 -0.000121 9 H -0.000121 -0.006576 0.559470 -0.001301 -0.000143 -0.000004 10 H 0.000012 -0.000151 -0.001301 0.587029 -0.009551 -0.000143 11 H -0.000151 0.000012 -0.000143 -0.009551 0.587046 -0.001300 12 H -0.006574 -0.000121 -0.000004 -0.000143 -0.001300 0.559481 13 H -0.000002 -0.000088 -0.000718 -0.037924 0.004233 -0.000094 14 H -0.000088 -0.000002 -0.000094 0.004233 -0.037924 -0.000719 15 C -0.000066 0.001550 -0.000206 0.000255 -0.000019 -0.000021 16 C -0.000077 0.000665 -0.013631 -0.005208 0.001199 0.001417 17 C 0.000663 -0.000076 0.001414 0.001199 -0.005207 -0.013643 18 C 0.001552 -0.000066 -0.000021 -0.000019 0.000256 -0.000207 19 H 0.000007 -0.000073 -0.000241 0.004556 -0.000242 -0.000042 20 H -0.000073 0.000007 -0.000042 -0.000242 0.004558 -0.000242 21 O -0.000306 -0.000305 0.000070 0.000000 0.000000 0.000070 22 O 0.000002 0.000299 0.002775 0.000004 0.000000 0.000000 23 O 0.000300 0.000002 0.000000 0.000000 0.000004 0.002777 13 14 15 16 17 18 1 C 0.001668 -0.005807 -0.000911 -0.030017 -0.003748 -0.002568 2 C -0.005806 0.001668 -0.002567 -0.003720 -0.030002 -0.000912 3 C -0.035601 0.001682 -0.005487 0.100617 -0.018684 0.000234 4 C 0.375138 -0.032129 0.000741 -0.012733 -0.010358 0.000133 5 C -0.032131 0.375140 0.000133 -0.010362 -0.012755 0.000743 6 C 0.001683 -0.035598 0.000234 -0.018696 0.100678 -0.005500 7 H -0.000002 -0.000088 -0.000066 -0.000077 0.000663 0.001552 8 H -0.000088 -0.000002 0.001550 0.000665 -0.000076 -0.000066 9 H -0.000718 -0.000094 -0.000206 -0.013631 0.001414 -0.000021 10 H -0.037924 0.004233 0.000255 -0.005208 0.001199 -0.000019 11 H 0.004233 -0.037924 -0.000019 0.001199 -0.005207 0.000256 12 H -0.000094 -0.000719 -0.000021 0.001417 -0.013643 -0.000207 13 H 0.570719 -0.011444 -0.000028 0.002100 0.000187 0.000002 14 H -0.011444 0.570715 0.000002 0.000187 0.002102 -0.000028 15 C -0.000028 0.000002 4.305748 0.325436 -0.030440 -0.025549 16 C 0.002100 0.000187 0.325436 5.397003 0.368511 -0.030444 17 C 0.000187 0.002102 -0.030440 0.368511 5.397116 0.325371 18 C 0.000002 -0.000028 -0.025549 -0.030444 0.325371 4.305777 19 H 0.000061 0.000014 -0.026624 0.356128 -0.030384 0.003713 20 H 0.000014 0.000061 0.003712 -0.030382 0.356125 -0.026619 21 O 0.000000 0.000000 0.215534 -0.099411 -0.099422 0.215568 22 O -0.000001 0.000000 0.610144 -0.074185 0.003664 0.000059 23 O 0.000000 -0.000001 0.000059 0.003664 -0.074186 0.610133 19 20 21 22 23 1 C 0.000617 0.000293 0.003592 0.000144 -0.002276 2 C 0.000291 0.000617 0.003589 -0.002274 0.000144 3 C -0.009874 0.000943 -0.002026 -0.002597 0.000023 4 C -0.003137 -0.000388 -0.000007 0.000089 0.000000 5 C -0.000388 -0.003141 -0.000007 0.000000 0.000089 6 C 0.000943 -0.009888 -0.002028 0.000023 -0.002595 7 H 0.000007 -0.000073 -0.000306 0.000002 0.000300 8 H -0.000073 0.000007 -0.000305 0.000299 0.000002 9 H -0.000241 -0.000042 0.000070 0.002775 0.000000 10 H 0.004556 -0.000242 0.000000 0.000004 0.000000 11 H -0.000242 0.004558 0.000000 0.000000 0.000004 12 H -0.000042 -0.000242 0.000070 0.000000 0.002777 13 H 0.000061 0.000014 0.000000 -0.000001 0.000000 14 H 0.000014 0.000061 0.000000 0.000000 -0.000001 15 C -0.026624 0.003712 0.215534 0.610144 0.000059 16 C 0.356128 -0.030382 -0.099411 -0.074185 0.003664 17 C -0.030384 0.356125 -0.099422 0.003664 -0.074186 18 C 0.003713 -0.026619 0.215568 0.000059 0.610133 19 H 0.527683 -0.002602 0.002655 0.000418 -0.000034 20 H -0.002602 0.527679 0.002655 -0.000034 0.000419 21 O 0.002655 0.002655 8.360678 -0.065074 -0.065072 22 O 0.000418 -0.000034 -0.065074 7.984603 -0.000027 23 O -0.000034 0.000419 -0.065072 -0.000027 7.984607 Mulliken atomic charges: 1 1 C -0.112905 2 C -0.112912 3 C -0.132302 4 C -0.286701 5 C -0.286673 6 C -0.132343 7 H 0.163181 8 H 0.163175 9 H 0.166900 10 H 0.150366 11 H 0.150353 12 H 0.166898 13 H 0.168034 14 H 0.168032 15 C 0.628369 16 C -0.228060 17 C -0.228126 18 C 0.628395 19 H 0.176556 20 H 0.176574 21 O -0.470754 22 O -0.458031 23 O -0.458027 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050276 2 C 0.050264 3 C 0.034598 4 C 0.031700 5 C 0.031712 6 C 0.034555 15 C 0.628369 16 C -0.051503 17 C -0.051552 18 C 0.628395 21 O -0.470754 22 O -0.458031 23 O -0.458027 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1919.9815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= -0.0002 Z= -1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1753 YY= -82.0842 ZZ= -69.1601 XY= 0.0010 XZ= 0.6978 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7021 YY= -4.6110 ZZ= 8.3131 XY= 0.0010 XZ= 0.6978 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7877 YYY= -0.0014 ZZZ= 1.7527 XYY= 27.6195 XXY= 0.0016 XXZ= -9.5785 XZZ= -7.9235 YZZ= -0.0001 YYZ= -1.0033 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8082 YYYY= -846.9354 ZZZZ= -371.7583 XXXY= 0.0001 XXXZ= 3.5536 YYYX= 0.0069 YYYZ= 0.0029 ZZZX= -14.3604 ZZZY= 0.0004 XXYY= -393.4870 XXZZ= -282.8115 YYZZ= -183.2123 XXYZ= 0.0013 YYXZ= -1.2243 ZZXY= 0.0020 N-N= 8.133573235457D+02 E-N=-3.054085570578D+03 KE= 6.071002860058D+02 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\20-Mar-2 012\0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom= connectivity\\cyclohexadiene manh exo TS 631G opt freq\\0,1\C,0.898788 976,-0.7010639731,1.4792608616\C,0.8993902152,0.702016941,1.478540956\ C,1.3099044841,1.3653029208,0.3265680129\C,2.4209373994,0.777935116,-0 .5196129355\C,2.4202344559,-0.7802914449,-0.5188414488\C,1.3085811536, -1.3658241993,0.3278291549\H,0.3699505834,-1.2401395487,2.2606551547\H ,0.3710003867,1.2423332939,2.2593849778\H,1.1594909342,2.4400005384,0. 2557010122\H,2.3768977678,1.1734829539,-1.5398561938\H,2.3758997266,-1 .1768276281,-1.5387147764\H,1.1573802416,-2.4405052559,0.2581011254\H, 3.3690833402,1.1406862019,-0.1011576464\H,3.3680104509,-1.1434900801,- 0.0999537692\C,-1.4940882387,1.1423377248,-0.25923709\C,-0.3435480219, 0.6965416679,-1.0755527979\C,-0.3440498153,-0.6974222951,-1.074635835\ C,-1.4950393232,-1.1412687077,-0.2577914351\H,0.0554707463,1.341975222 9,-1.8463862251\H,0.0542113044,-1.3440270841,-1.8449073755\O,-2.072215 4418,0.0011003843,0.3095623523\O,-1.9281792083,2.2431876045,-0.0497951 386\O,-1.9299829772,-2.2415276332,-0.0470253204\\Version=EM64L-G09RevB .01\State=1-A\HF=-612.6833968\RMSD=2.829e-09\RMSF=8.663e-06\Dipole=2.3 434498,-0.0012971,-0.543153\Quadrupole=-2.7749238,-3.4281687,6.2030924 ,0.0006301,0.2604621,0.0060815\PG=C01 [X(C10H10O3)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 1 hours 11 minutes 17.0 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:02:41 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------------------------------- cyclohexadiene manh exo TS 631G opt freq ---------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.898788976,-0.7010639731,1.4792608616 C,0,0.8993902152,0.702016941,1.478540956 C,0,1.3099044841,1.3653029208,0.3265680129 C,0,2.4209373994,0.777935116,-0.5196129355 C,0,2.4202344559,-0.7802914449,-0.5188414488 C,0,1.3085811536,-1.3658241993,0.3278291549 H,0,0.3699505834,-1.2401395487,2.2606551547 H,0,0.3710003867,1.2423332939,2.2593849778 H,0,1.1594909342,2.4400005384,0.2557010122 H,0,2.3768977678,1.1734829539,-1.5398561938 H,0,2.3758997266,-1.1768276281,-1.5387147764 H,0,1.1573802416,-2.4405052559,0.2581011254 H,0,3.3690833402,1.1406862019,-0.1011576464 H,0,3.3680104509,-1.1434900801,-0.0999537692 C,0,-1.4940882387,1.1423377248,-0.25923709 C,0,-0.3435480219,0.6965416679,-1.0755527979 C,0,-0.3440498153,-0.6974222951,-1.074635835 C,0,-1.4950393232,-1.1412687077,-0.2577914351 H,0,0.0554707463,1.3419752229,-1.8463862251 H,0,0.0542113044,-1.3440270841,-1.8449073755 O,0,-2.0722154418,0.0011003843,0.3095623523 O,0,-1.9281792083,2.2431876045,-0.0497951386 O,0,-1.9299829772,-2.2415276332,-0.0470253204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3913 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.8403 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.8405 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2687 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.5092 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.098 calculate D2E/DX2 analytically ! ! R15 R(4,16) 2.821 calculate D2E/DX2 analytically ! ! R16 R(4,19) 2.7702 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(5,11) 1.0951 calculate D2E/DX2 analytically ! ! R19 R(5,14) 1.098 calculate D2E/DX2 analytically ! ! R20 R(5,17) 2.8208 calculate D2E/DX2 analytically ! ! R21 R(5,20) 2.7703 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.0875 calculate D2E/DX2 analytically ! ! R23 R(6,17) 2.2682 calculate D2E/DX2 analytically ! ! R24 R(6,20) 2.5089 calculate D2E/DX2 analytically ! ! R25 R(9,16) 2.6591 calculate D2E/DX2 analytically ! ! R26 R(10,16) 2.8007 calculate D2E/DX2 analytically ! ! R27 R(11,17) 2.8006 calculate D2E/DX2 analytically ! ! R28 R(12,17) 2.6587 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.4795 calculate D2E/DX2 analytically ! ! R30 R(15,21) 1.4001 calculate D2E/DX2 analytically ! ! R31 R(15,22) 1.2017 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R33 R(16,19) 1.0817 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.4 calculate D2E/DX2 analytically ! ! R37 R(18,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5064 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 89.9108 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.0944 calculate D2E/DX2 analytically ! ! A5 A(7,1,17) 115.7381 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 118.5102 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 119.7782 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 89.9052 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.0935 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 115.741 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 119.6047 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 118.9669 calculate D2E/DX2 analytically ! ! A13 A(2,3,19) 124.4111 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 116.6257 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 83.3159 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.7728 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.5366 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 106.9956 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 111.2005 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 109.3031 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 88.3269 calculate D2E/DX2 analytically ! ! A22 A(5,4,19) 101.7395 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 105.6904 calculate D2E/DX2 analytically ! ! A24 A(10,4,19) 56.3525 calculate D2E/DX2 analytically ! ! A25 A(13,4,16) 158.5646 calculate D2E/DX2 analytically ! ! A26 A(13,4,19) 148.4957 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 112.7727 calculate D2E/DX2 analytically ! ! A28 A(4,5,11) 111.2011 calculate D2E/DX2 analytically ! ! A29 A(4,5,14) 109.3036 calculate D2E/DX2 analytically ! ! A30 A(4,5,17) 88.3363 calculate D2E/DX2 analytically ! ! A31 A(4,5,20) 101.7501 calculate D2E/DX2 analytically ! ! A32 A(6,5,11) 110.535 calculate D2E/DX2 analytically ! ! A33 A(6,5,14) 106.9958 calculate D2E/DX2 analytically ! ! A34 A(11,5,14) 105.6908 calculate D2E/DX2 analytically ! ! A35 A(11,5,20) 56.3556 calculate D2E/DX2 analytically ! ! A36 A(14,5,17) 158.5516 calculate D2E/DX2 analytically ! ! A37 A(14,5,20) 148.4861 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 119.6006 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 118.9658 calculate D2E/DX2 analytically ! ! A40 A(1,6,20) 124.4233 calculate D2E/DX2 analytically ! ! A41 A(5,6,12) 116.6216 calculate D2E/DX2 analytically ! ! A42 A(12,6,20) 83.3126 calculate D2E/DX2 analytically ! ! A43 A(16,15,21) 107.4376 calculate D2E/DX2 analytically ! ! A44 A(16,15,22) 130.7754 calculate D2E/DX2 analytically ! ! A45 A(21,15,22) 121.7852 calculate D2E/DX2 analytically ! ! A46 A(2,16,4) 52.694 calculate D2E/DX2 analytically ! ! A47 A(2,16,9) 45.6725 calculate D2E/DX2 analytically ! ! A48 A(2,16,10) 73.9603 calculate D2E/DX2 analytically ! ! A49 A(2,16,15) 81.0009 calculate D2E/DX2 analytically ! ! A50 A(2,16,17) 90.0856 calculate D2E/DX2 analytically ! ! A51 A(2,16,19) 118.5691 calculate D2E/DX2 analytically ! ! A52 A(3,16,10) 49.03 calculate D2E/DX2 analytically ! ! A53 A(3,16,15) 97.8711 calculate D2E/DX2 analytically ! ! A54 A(3,16,17) 107.1354 calculate D2E/DX2 analytically ! ! A55 A(4,16,9) 47.8179 calculate D2E/DX2 analytically ! ! A56 A(4,16,15) 130.1399 calculate D2E/DX2 analytically ! ! A57 A(4,16,17) 91.6662 calculate D2E/DX2 analytically ! ! A58 A(9,16,10) 54.7112 calculate D2E/DX2 analytically ! ! A59 A(9,16,15) 88.0387 calculate D2E/DX2 analytically ! ! A60 A(9,16,17) 130.9593 calculate D2E/DX2 analytically ! ! A61 A(9,16,19) 75.938 calculate D2E/DX2 analytically ! ! A62 A(10,16,15) 142.7067 calculate D2E/DX2 analytically ! ! A63 A(10,16,17) 99.8316 calculate D2E/DX2 analytically ! ! A64 A(10,16,19) 54.6841 calculate D2E/DX2 analytically ! ! A65 A(15,16,17) 107.4983 calculate D2E/DX2 analytically ! ! A66 A(15,16,19) 120.0188 calculate D2E/DX2 analytically ! ! A67 A(17,16,19) 126.6774 calculate D2E/DX2 analytically ! ! A68 A(1,17,5) 52.6981 calculate D2E/DX2 analytically ! ! A69 A(1,17,11) 73.9665 calculate D2E/DX2 analytically ! ! A70 A(1,17,12) 45.6788 calculate D2E/DX2 analytically ! ! A71 A(1,17,16) 90.0983 calculate D2E/DX2 analytically ! ! A72 A(1,17,18) 81.0016 calculate D2E/DX2 analytically ! ! A73 A(1,17,20) 118.5832 calculate D2E/DX2 analytically ! ! A74 A(5,17,12) 47.8228 calculate D2E/DX2 analytically ! ! A75 A(5,17,16) 91.6707 calculate D2E/DX2 analytically ! ! A76 A(5,17,18) 130.1473 calculate D2E/DX2 analytically ! ! A77 A(6,17,11) 49.0345 calculate D2E/DX2 analytically ! ! A78 A(6,17,16) 107.147 calculate D2E/DX2 analytically ! ! A79 A(6,17,18) 97.8767 calculate D2E/DX2 analytically ! ! A80 A(11,17,12) 54.7167 calculate D2E/DX2 analytically ! ! A81 A(11,17,16) 99.8298 calculate D2E/DX2 analytically ! ! A82 A(11,17,18) 142.7191 calculate D2E/DX2 analytically ! ! A83 A(11,17,20) 54.6959 calculate D2E/DX2 analytically ! ! A84 A(12,17,16) 130.9754 calculate D2E/DX2 analytically ! ! A85 A(12,17,18) 88.0454 calculate D2E/DX2 analytically ! ! A86 A(12,17,20) 75.9438 calculate D2E/DX2 analytically ! ! A87 A(16,17,18) 107.4957 calculate D2E/DX2 analytically ! ! A88 A(16,17,20) 126.6681 calculate D2E/DX2 analytically ! ! A89 A(18,17,20) 120.0167 calculate D2E/DX2 analytically ! ! A90 A(17,18,21) 107.4379 calculate D2E/DX2 analytically ! ! A91 A(17,18,23) 130.7719 calculate D2E/DX2 analytically ! ! A92 A(21,18,23) 121.7884 calculate D2E/DX2 analytically ! ! A93 A(15,21,18) 109.2839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.009 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.5097 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 45.5474 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.5192 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0006 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -119.9629 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -45.5564 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) 119.9623 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 35.401 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.978 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,20) -67.3876 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -159.1357 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -4.5147 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,20) 98.0757 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,5) 92.0256 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,11) 100.2032 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,12) 156.1889 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,16) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,18) -107.7045 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,20) 132.9217 calculate D2E/DX2 analytically ! ! D22 D(7,1,17,5) -144.5656 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,11) -136.3879 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,12) -80.4022 calculate D2E/DX2 analytically ! ! D25 D(7,1,17,16) 123.409 calculate D2E/DX2 analytically ! ! D26 D(7,1,17,18) 15.7044 calculate D2E/DX2 analytically ! ! D27 D(7,1,17,20) -103.6694 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -35.3855 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,9) 169.9691 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,19) 67.3818 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,4) 159.1428 calculate D2E/DX2 analytically ! ! D32 D(8,2,3,9) 4.4974 calculate D2E/DX2 analytically ! ! D33 D(8,2,3,19) -98.0898 calculate D2E/DX2 analytically ! ! D34 D(1,2,16,4) -92.0295 calculate D2E/DX2 analytically ! ! D35 D(1,2,16,9) -156.1911 calculate D2E/DX2 analytically ! ! D36 D(1,2,16,10) -100.209 calculate D2E/DX2 analytically ! ! D37 D(1,2,16,15) 107.7094 calculate D2E/DX2 analytically ! ! D38 D(1,2,16,17) 0.0001 calculate D2E/DX2 analytically ! ! D39 D(1,2,16,19) -132.9165 calculate D2E/DX2 analytically ! ! D40 D(8,2,16,4) 144.565 calculate D2E/DX2 analytically ! ! D41 D(8,2,16,9) 80.4034 calculate D2E/DX2 analytically ! ! D42 D(8,2,16,10) 136.3856 calculate D2E/DX2 analytically ! ! D43 D(8,2,16,15) -15.6961 calculate D2E/DX2 analytically ! ! D44 D(8,2,16,17) -123.4054 calculate D2E/DX2 analytically ! ! D45 D(8,2,16,19) 103.678 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) 33.4974 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,10) 158.6732 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,13) -86.7143 calculate D2E/DX2 analytically ! ! D49 D(9,3,4,5) -171.2799 calculate D2E/DX2 analytically ! ! D50 D(9,3,4,10) -46.1041 calculate D2E/DX2 analytically ! ! D51 D(9,3,4,13) 68.5084 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) 0.0052 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,11) 124.8178 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,14) -118.8724 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,17) 48.6639 calculate D2E/DX2 analytically ! ! D56 D(3,4,5,20) 66.5731 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,6) -124.809 calculate D2E/DX2 analytically ! ! D58 D(10,4,5,11) 0.0035 calculate D2E/DX2 analytically ! ! D59 D(10,4,5,14) 116.3134 calculate D2E/DX2 analytically ! ! D60 D(10,4,5,17) -76.1503 calculate D2E/DX2 analytically ! ! D61 D(10,4,5,20) -58.2411 calculate D2E/DX2 analytically ! ! D62 D(13,4,5,6) 118.8823 calculate D2E/DX2 analytically ! ! D63 D(13,4,5,11) -116.3052 calculate D2E/DX2 analytically ! ! D64 D(13,4,5,14) 0.0046 calculate D2E/DX2 analytically ! ! D65 D(13,4,5,17) 167.5409 calculate D2E/DX2 analytically ! ! D66 D(13,4,5,20) -174.5498 calculate D2E/DX2 analytically ! ! D67 D(16,4,5,6) -48.6627 calculate D2E/DX2 analytically ! ! D68 D(16,4,5,11) 76.1499 calculate D2E/DX2 analytically ! ! D69 D(16,4,5,14) -167.5403 calculate D2E/DX2 analytically ! ! D70 D(16,4,5,17) -0.004 calculate D2E/DX2 analytically ! ! D71 D(16,4,5,20) 17.9052 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,6) -66.5711 calculate D2E/DX2 analytically ! ! D73 D(19,4,5,11) 58.2414 calculate D2E/DX2 analytically ! ! D74 D(19,4,5,14) 174.5512 calculate D2E/DX2 analytically ! ! D75 D(19,4,5,17) -17.9125 calculate D2E/DX2 analytically ! ! D76 D(19,4,5,20) -0.0032 calculate D2E/DX2 analytically ! ! D77 D(5,4,16,2) 88.8458 calculate D2E/DX2 analytically ! ! D78 D(5,4,16,9) 149.1727 calculate D2E/DX2 analytically ! ! D79 D(5,4,16,15) 114.7171 calculate D2E/DX2 analytically ! ! D80 D(5,4,16,17) 0.0081 calculate D2E/DX2 analytically ! ! D81 D(13,4,16,2) -57.3071 calculate D2E/DX2 analytically ! ! D82 D(13,4,16,9) 3.0198 calculate D2E/DX2 analytically ! ! D83 D(13,4,16,15) -31.4358 calculate D2E/DX2 analytically ! ! D84 D(13,4,16,17) -146.1448 calculate D2E/DX2 analytically ! ! D85 D(16,4,19,3) 55.6408 calculate D2E/DX2 analytically ! ! D86 D(4,5,6,1) -33.5095 calculate D2E/DX2 analytically ! ! D87 D(4,5,6,12) 171.2909 calculate D2E/DX2 analytically ! ! D88 D(11,5,6,1) -158.6847 calculate D2E/DX2 analytically ! ! D89 D(11,5,6,12) 46.1157 calculate D2E/DX2 analytically ! ! D90 D(14,5,6,1) 86.703 calculate D2E/DX2 analytically ! ! D91 D(14,5,6,12) -68.4967 calculate D2E/DX2 analytically ! ! D92 D(4,5,17,1) -88.8423 calculate D2E/DX2 analytically ! ! D93 D(4,5,17,12) -149.1737 calculate D2E/DX2 analytically ! ! D94 D(4,5,17,16) 0.0081 calculate D2E/DX2 analytically ! ! D95 D(4,5,17,18) -114.7047 calculate D2E/DX2 analytically ! ! D96 D(14,5,17,1) 57.3067 calculate D2E/DX2 analytically ! ! D97 D(14,5,17,12) -3.0247 calculate D2E/DX2 analytically ! ! D98 D(14,5,17,16) 146.1571 calculate D2E/DX2 analytically ! ! D99 D(14,5,17,18) 31.4443 calculate D2E/DX2 analytically ! ! D100 D(17,6,20,5) 115.4441 calculate D2E/DX2 analytically ! ! D101 D(21,15,16,2) -81.6912 calculate D2E/DX2 analytically ! ! D102 D(21,15,16,3) -105.283 calculate D2E/DX2 analytically ! ! D103 D(21,15,16,4) -102.2643 calculate D2E/DX2 analytically ! ! D104 D(21,15,16,9) -127.0666 calculate D2E/DX2 analytically ! ! D105 D(21,15,16,10) -129.6513 calculate D2E/DX2 analytically ! ! D106 D(21,15,16,17) 5.5379 calculate D2E/DX2 analytically ! ! D107 D(21,15,16,19) 160.4248 calculate D2E/DX2 analytically ! ! D108 D(22,15,16,2) 97.818 calculate D2E/DX2 analytically ! ! D109 D(22,15,16,3) 74.2262 calculate D2E/DX2 analytically ! ! D110 D(22,15,16,4) 77.2448 calculate D2E/DX2 analytically ! ! D111 D(22,15,16,9) 52.4426 calculate D2E/DX2 analytically ! ! D112 D(22,15,16,10) 49.8579 calculate D2E/DX2 analytically ! ! D113 D(22,15,16,17) -174.9529 calculate D2E/DX2 analytically ! ! D114 D(22,15,16,19) -20.066 calculate D2E/DX2 analytically ! ! D115 D(16,15,21,18) -9.1573 calculate D2E/DX2 analytically ! ! D116 D(22,15,21,18) 171.28 calculate D2E/DX2 analytically ! ! D117 D(2,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D118 D(2,16,17,5) -52.6831 calculate D2E/DX2 analytically ! ! D119 D(2,16,17,6) -23.7446 calculate D2E/DX2 analytically ! ! D120 D(2,16,17,11) -73.7388 calculate D2E/DX2 analytically ! ! D121 D(2,16,17,12) -22.4931 calculate D2E/DX2 analytically ! ! D122 D(2,16,17,18) 80.5926 calculate D2E/DX2 analytically ! ! D123 D(2,16,17,20) -126.7089 calculate D2E/DX2 analytically ! ! D124 D(3,16,17,1) 23.7396 calculate D2E/DX2 analytically ! ! D125 D(3,16,17,5) -28.9435 calculate D2E/DX2 analytically ! ! D126 D(3,16,17,6) -0.005 calculate D2E/DX2 analytically ! ! D127 D(3,16,17,11) -49.9992 calculate D2E/DX2 analytically ! ! D128 D(3,16,17,12) 1.2466 calculate D2E/DX2 analytically ! ! D129 D(3,16,17,18) 104.3322 calculate D2E/DX2 analytically ! ! D130 D(3,16,17,20) -102.9693 calculate D2E/DX2 analytically ! ! D131 D(4,16,17,1) 52.6786 calculate D2E/DX2 analytically ! ! D132 D(4,16,17,5) -0.0045 calculate D2E/DX2 analytically ! ! D133 D(4,16,17,6) 28.9341 calculate D2E/DX2 analytically ! ! D134 D(4,16,17,11) -21.0602 calculate D2E/DX2 analytically ! ! D135 D(4,16,17,12) 30.1856 calculate D2E/DX2 analytically ! ! D136 D(4,16,17,18) 133.2713 calculate D2E/DX2 analytically ! ! D137 D(4,16,17,20) -74.0302 calculate D2E/DX2 analytically ! ! D138 D(9,16,17,1) 22.4824 calculate D2E/DX2 analytically ! ! D139 D(9,16,17,5) -30.2007 calculate D2E/DX2 analytically ! ! D140 D(9,16,17,6) -1.2621 calculate D2E/DX2 analytically ! ! D141 D(9,16,17,11) -51.2564 calculate D2E/DX2 analytically ! ! D142 D(9,16,17,12) -0.0106 calculate D2E/DX2 analytically ! ! D143 D(9,16,17,18) 103.0751 calculate D2E/DX2 analytically ! ! D144 D(9,16,17,20) -104.2264 calculate D2E/DX2 analytically ! ! D145 D(10,16,17,1) 73.73 calculate D2E/DX2 analytically ! ! D146 D(10,16,17,5) 21.0469 calculate D2E/DX2 analytically ! ! D147 D(10,16,17,6) 49.9854 calculate D2E/DX2 analytically ! ! D148 D(10,16,17,11) -0.0088 calculate D2E/DX2 analytically ! ! D149 D(10,16,17,12) 51.237 calculate D2E/DX2 analytically ! ! D150 D(10,16,17,18) 154.3226 calculate D2E/DX2 analytically ! ! D151 D(10,16,17,20) -52.9789 calculate D2E/DX2 analytically ! ! D152 D(15,16,17,1) -80.5878 calculate D2E/DX2 analytically ! ! D153 D(15,16,17,5) -133.2709 calculate D2E/DX2 analytically ! ! D154 D(15,16,17,6) -104.3323 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,11) -154.3266 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,12) -103.0808 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,18) 0.0049 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,20) 152.7034 calculate D2E/DX2 analytically ! ! D159 D(19,16,17,1) 126.6829 calculate D2E/DX2 analytically ! ! D160 D(19,16,17,5) 73.9998 calculate D2E/DX2 analytically ! ! D161 D(19,16,17,6) 102.9384 calculate D2E/DX2 analytically ! ! D162 D(19,16,17,11) 52.9441 calculate D2E/DX2 analytically ! ! D163 D(19,16,17,12) 104.1899 calculate D2E/DX2 analytically ! ! D164 D(19,16,17,18) -152.7244 calculate D2E/DX2 analytically ! ! D165 D(19,16,17,20) -0.0259 calculate D2E/DX2 analytically ! ! D166 D(1,17,18,21) 81.697 calculate D2E/DX2 analytically ! ! D167 D(1,17,18,23) -97.8096 calculate D2E/DX2 analytically ! ! D168 D(5,17,18,21) 102.2644 calculate D2E/DX2 analytically ! ! D169 D(5,17,18,23) -77.2422 calculate D2E/DX2 analytically ! ! D170 D(6,17,18,21) 105.2887 calculate D2E/DX2 analytically ! ! D171 D(6,17,18,23) -74.2179 calculate D2E/DX2 analytically ! ! D172 D(11,17,18,21) 129.6548 calculate D2E/DX2 analytically ! ! D173 D(11,17,18,23) -49.8518 calculate D2E/DX2 analytically ! ! D174 D(12,17,18,21) 127.0776 calculate D2E/DX2 analytically ! ! D175 D(12,17,18,23) -52.4289 calculate D2E/DX2 analytically ! ! D176 D(16,17,18,21) -5.5463 calculate D2E/DX2 analytically ! ! D177 D(16,17,18,23) 174.9471 calculate D2E/DX2 analytically ! ! D178 D(20,17,18,21) -160.4025 calculate D2E/DX2 analytically ! ! D179 D(20,17,18,23) 20.091 calculate D2E/DX2 analytically ! ! D180 D(17,18,21,15) 9.1602 calculate D2E/DX2 analytically ! ! D181 D(23,18,21,15) -171.2794 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898789 -0.701064 1.479261 2 6 0 0.899390 0.702017 1.478541 3 6 0 1.309904 1.365303 0.326568 4 6 0 2.420937 0.777935 -0.519613 5 6 0 2.420234 -0.780291 -0.518841 6 6 0 1.308581 -1.365824 0.327829 7 1 0 0.369951 -1.240140 2.260655 8 1 0 0.371000 1.242333 2.259385 9 1 0 1.159491 2.440001 0.255701 10 1 0 2.376898 1.173483 -1.539856 11 1 0 2.375900 -1.176828 -1.538715 12 1 0 1.157380 -2.440505 0.258101 13 1 0 3.369083 1.140686 -0.101158 14 1 0 3.368010 -1.143490 -0.099954 15 6 0 -1.494088 1.142338 -0.259237 16 6 0 -0.343548 0.696542 -1.075553 17 6 0 -0.344050 -0.697422 -1.074636 18 6 0 -1.495039 -1.141269 -0.257791 19 1 0 0.055471 1.341975 -1.846386 20 1 0 0.054211 -1.344027 -1.844907 21 8 0 -2.072215 0.001100 0.309562 22 8 0 -1.928179 2.243188 -0.049795 23 8 0 -1.929983 -2.241528 -0.047025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403081 0.000000 3 C 2.401581 1.391227 0.000000 4 C 2.915454 2.512666 1.515063 0.000000 5 C 2.512665 2.915432 2.559517 1.558227 0.000000 6 C 1.391269 2.401571 2.731128 2.559531 1.515082 7 H 1.086669 2.159625 3.378245 4.001133 3.484354 8 H 2.159617 1.086672 2.152311 3.484356 4.001114 9 H 3.381028 2.140929 1.087484 2.225943 3.543963 10 H 3.848870 3.393528 2.158427 1.095123 2.204900 11 H 3.393580 3.848892 3.328371 2.204925 1.095148 12 H 2.140971 3.381047 3.809479 3.543977 2.225927 13 H 3.462964 2.964332 2.115093 1.098032 2.182872 14 H 2.964239 3.462893 3.272883 2.182873 1.098025 15 C 3.485164 2.990400 2.873196 3.940560 4.368732 16 C 3.166035 2.840479 2.268720 2.821006 3.182681 17 C 2.840255 3.165957 2.992285 3.182748 2.820823 18 C 2.990242 3.485089 3.806847 4.368841 3.940536 19 H 3.993135 3.489540 2.509159 2.770181 3.443617 20 H 3.489528 3.993236 3.692227 3.443911 2.770255 21 O 3.269265 3.269287 3.646927 4.634590 4.634537 22 O 4.358713 3.564571 3.376021 4.613297 5.316966 23 O 3.564341 4.358573 4.862681 5.317048 4.613265 6 7 8 9 10 6 C 0.000000 7 H 2.152357 0.000000 8 H 3.378232 2.482473 0.000000 9 H 3.809427 4.264580 2.463914 0.000000 10 H 3.328307 4.929229 4.296813 2.512006 0.000000 11 H 2.158443 4.296865 4.929252 4.216755 2.350311 12 H 1.087503 2.463970 4.264602 4.880507 4.216727 13 H 3.272964 4.499032 3.817197 2.588023 1.747959 14 H 2.115107 3.817090 4.498967 4.224388 2.902411 15 C 3.806636 3.937092 3.135604 2.998428 4.077436 16 C 2.992050 3.923022 3.454023 2.659137 2.800692 17 C 2.268228 3.453767 3.922964 3.724762 3.334707 18 C 2.872919 3.135369 3.936984 4.487281 4.689740 19 H 3.691839 4.861482 4.119083 2.615968 2.347632 20 H 2.508925 4.118996 4.861567 4.466885 3.438864 21 O 3.646725 3.363274 3.363298 4.049082 4.958774 22 O 4.862529 4.770026 3.408849 3.108982 4.679555 23 O 3.375747 3.408498 4.769836 5.617223 5.695618 11 12 13 14 15 11 H 0.000000 12 H 2.512015 0.000000 13 H 2.902388 4.224409 0.000000 14 H 1.747978 2.587921 2.284177 0.000000 15 C 4.689605 4.487169 4.865740 5.374978 0.000000 16 C 3.334581 3.724578 3.863980 4.255958 1.479476 17 C 2.800594 2.658725 4.256015 3.863725 2.317796 18 C 4.077524 2.998248 5.375085 4.865611 2.283607 19 H 3.438520 4.466568 3.750516 4.494495 2.227113 20 H 2.347754 2.615701 4.494757 3.750512 3.330704 21 O 4.958767 4.048997 5.574503 5.574392 1.400067 22 O 5.695479 5.617157 5.411020 6.286631 1.201737 23 O 4.679674 3.108779 6.286685 5.410843 3.418418 16 17 18 19 20 16 C 0.000000 17 C 1.393964 0.000000 18 C 2.317803 1.479531 0.000000 19 H 1.081658 2.216835 3.330798 0.000000 20 H 2.216763 1.081678 2.227156 2.686003 0.000000 21 O 2.321739 2.321744 1.400011 3.312568 3.312521 22 O 2.440358 3.493845 3.418394 2.823967 4.474417 23 O 3.493837 2.440375 1.201735 4.474508 2.823989 21 22 23 21 O 0.000000 22 O 2.275267 0.000000 23 O 2.275251 4.484716 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 0.934113 -0.701665 1.460985 2 6 0 0.934185 0.701416 1.461097 3 6 0 1.311072 1.365543 0.298167 4 6 0 2.397455 0.779099 -0.580054 5 6 0 2.397339 -0.779128 -0.580205 6 6 0 1.310774 -1.365585 0.297813 7 1 0 0.428221 -1.241406 2.256977 8 1 0 0.428336 1.241068 2.257179 9 1 0 1.158288 2.440225 0.232317 10 1 0 2.323872 1.175237 -1.598363 11 1 0 2.323758 -1.175074 -1.598616 12 1 0 1.158014 -2.440282 0.231824 13 1 0 3.357142 1.141961 -0.188893 14 1 0 3.356931 -1.142216 -0.189041 15 6 0 -1.508566 1.141862 -0.206676 16 6 0 -0.381882 0.696988 -1.056098 17 6 0 -0.381852 -0.696976 -1.056010 18 6 0 -1.508649 -1.141745 -0.206586 19 1 0 -0.005489 1.343031 -1.837726 20 1 0 -0.005734 -1.342972 -1.837836 21 8 0 -2.069638 0.000068 0.377866 22 8 0 -1.936836 2.242423 0.015862 23 8 0 -1.936936 -2.242294 0.015969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240300 0.8476865 0.6466915 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3573235457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. SCF Done: E(RB3LYP) = -612.683396803 A.U. after 1 cycles Convg = 0.3040D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.53D-12 3.44D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-15 1.09D-08. Inverted reduced A of dimension 415 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20930 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26656 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05261 0.01826 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10258 0.10575 0.12021 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30572 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45559 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56250 0.57121 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62010 0.63278 0.64373 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77416 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89302 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94368 0.94388 0.97257 0.99759 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07563 1.07799 1.08165 Alpha virt. eigenvalues -- 1.14943 1.15944 1.18249 1.19678 1.23765 Alpha virt. eigenvalues -- 1.24273 1.31786 1.35064 1.35629 1.37408 Alpha virt. eigenvalues -- 1.38492 1.40375 1.43687 1.45296 1.48595 Alpha virt. eigenvalues -- 1.50209 1.51618 1.52380 1.61582 1.63364 Alpha virt. eigenvalues -- 1.69144 1.71425 1.72023 1.73007 1.76305 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79644 1.80456 1.82032 Alpha virt. eigenvalues -- 1.82443 1.84874 1.85989 1.86525 1.89840 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98629 2.01076 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07176 2.08681 2.08811 Alpha virt. eigenvalues -- 2.13512 2.14458 2.22478 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29540 2.31462 2.37115 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41448 2.42270 2.46729 Alpha virt. eigenvalues -- 2.52134 2.57991 2.58157 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67364 2.69211 2.69764 Alpha virt. eigenvalues -- 2.72639 2.81354 2.83418 2.89749 2.92083 Alpha virt. eigenvalues -- 2.99339 3.03256 3.08486 3.14578 3.23701 Alpha virt. eigenvalues -- 4.03887 4.09577 4.10946 4.17761 4.30261 Alpha virt. eigenvalues -- 4.34165 4.40750 4.41729 4.50912 4.54853 Alpha virt. eigenvalues -- 4.55469 4.74081 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896017 0.512258 -0.042800 -0.028369 -0.031221 0.546447 2 C 0.512258 4.895924 0.546502 -0.031222 -0.028368 -0.042803 3 C -0.042800 0.546502 4.989140 0.372824 -0.031956 -0.021651 4 C -0.028369 -0.031222 0.372824 5.061508 0.327550 -0.031954 5 C -0.031221 -0.028368 -0.031956 0.327550 5.061517 0.372813 6 C 0.546447 -0.042803 -0.021651 -0.031954 0.372813 4.989235 7 H 0.372194 -0.045387 0.005500 -0.000087 0.005056 -0.047012 8 H -0.045391 0.372195 -0.047014 0.005056 -0.000087 0.005500 9 H 0.006671 -0.038226 0.364730 -0.045644 0.004711 0.000227 10 H 0.000743 0.003594 -0.033832 0.364448 -0.029468 0.001400 11 H 0.003595 0.000743 0.001401 -0.029468 0.364445 -0.033838 12 H -0.038225 0.006671 0.000227 0.004711 -0.045641 0.364726 13 H 0.001668 -0.005806 -0.035601 0.375138 -0.032131 0.001683 14 H -0.005807 0.001668 0.001682 -0.032129 0.375140 -0.035598 15 C -0.000911 -0.002567 -0.005487 0.000741 0.000133 0.000234 16 C -0.030017 -0.003720 0.100617 -0.012733 -0.010362 -0.018696 17 C -0.003748 -0.030002 -0.018684 -0.010358 -0.012755 0.100678 18 C -0.002568 -0.000912 0.000234 0.000133 0.000743 -0.005500 19 H 0.000617 0.000291 -0.009874 -0.003137 -0.000388 0.000943 20 H 0.000293 0.000617 0.000943 -0.000388 -0.003141 -0.009888 21 O 0.003592 0.003589 -0.002026 -0.000007 -0.000007 -0.002028 22 O 0.000144 -0.002274 -0.002597 0.000089 0.000000 0.000023 23 O -0.002276 0.000144 0.000023 0.000000 0.000089 -0.002595 7 8 9 10 11 12 1 C 0.372194 -0.045391 0.006671 0.000743 0.003595 -0.038225 2 C -0.045387 0.372195 -0.038226 0.003594 0.000743 0.006671 3 C 0.005500 -0.047014 0.364730 -0.033832 0.001401 0.000227 4 C -0.000087 0.005056 -0.045644 0.364448 -0.029468 0.004711 5 C 0.005056 -0.000087 0.004711 -0.029468 0.364445 -0.045641 6 C -0.047012 0.005500 0.000227 0.001400 -0.033838 0.364726 7 H 0.557646 -0.006169 -0.000121 0.000012 -0.000151 -0.006574 8 H -0.006169 0.557658 -0.006576 -0.000151 0.000012 -0.000121 9 H -0.000121 -0.006576 0.559470 -0.001301 -0.000143 -0.000004 10 H 0.000012 -0.000151 -0.001301 0.587029 -0.009551 -0.000143 11 H -0.000151 0.000012 -0.000143 -0.009551 0.587046 -0.001300 12 H -0.006574 -0.000121 -0.000004 -0.000143 -0.001300 0.559481 13 H -0.000002 -0.000088 -0.000718 -0.037924 0.004233 -0.000094 14 H -0.000088 -0.000002 -0.000094 0.004233 -0.037924 -0.000719 15 C -0.000066 0.001550 -0.000206 0.000255 -0.000019 -0.000021 16 C -0.000077 0.000665 -0.013631 -0.005208 0.001199 0.001417 17 C 0.000663 -0.000076 0.001414 0.001199 -0.005207 -0.013643 18 C 0.001552 -0.000066 -0.000021 -0.000019 0.000256 -0.000207 19 H 0.000007 -0.000073 -0.000241 0.004556 -0.000242 -0.000042 20 H -0.000073 0.000007 -0.000042 -0.000242 0.004558 -0.000242 21 O -0.000306 -0.000305 0.000070 0.000000 0.000000 0.000070 22 O 0.000002 0.000299 0.002775 0.000004 0.000000 0.000000 23 O 0.000300 0.000002 0.000000 0.000000 0.000004 0.002777 13 14 15 16 17 18 1 C 0.001668 -0.005807 -0.000911 -0.030017 -0.003748 -0.002568 2 C -0.005806 0.001668 -0.002567 -0.003720 -0.030002 -0.000912 3 C -0.035601 0.001682 -0.005487 0.100617 -0.018684 0.000234 4 C 0.375138 -0.032129 0.000741 -0.012733 -0.010358 0.000133 5 C -0.032131 0.375140 0.000133 -0.010362 -0.012755 0.000743 6 C 0.001683 -0.035598 0.000234 -0.018696 0.100678 -0.005500 7 H -0.000002 -0.000088 -0.000066 -0.000077 0.000663 0.001552 8 H -0.000088 -0.000002 0.001550 0.000665 -0.000076 -0.000066 9 H -0.000718 -0.000094 -0.000206 -0.013631 0.001414 -0.000021 10 H -0.037924 0.004233 0.000255 -0.005208 0.001199 -0.000019 11 H 0.004233 -0.037924 -0.000019 0.001199 -0.005207 0.000256 12 H -0.000094 -0.000719 -0.000021 0.001417 -0.013643 -0.000207 13 H 0.570719 -0.011444 -0.000028 0.002100 0.000187 0.000002 14 H -0.011444 0.570715 0.000002 0.000187 0.002102 -0.000028 15 C -0.000028 0.000002 4.305749 0.325436 -0.030440 -0.025549 16 C 0.002100 0.000187 0.325436 5.397003 0.368511 -0.030444 17 C 0.000187 0.002102 -0.030440 0.368511 5.397117 0.325371 18 C 0.000002 -0.000028 -0.025549 -0.030444 0.325371 4.305777 19 H 0.000061 0.000014 -0.026624 0.356128 -0.030384 0.003713 20 H 0.000014 0.000061 0.003712 -0.030382 0.356125 -0.026619 21 O 0.000000 0.000000 0.215534 -0.099411 -0.099422 0.215568 22 O -0.000001 0.000000 0.610145 -0.074185 0.003664 0.000059 23 O 0.000000 -0.000001 0.000059 0.003664 -0.074186 0.610133 19 20 21 22 23 1 C 0.000617 0.000293 0.003592 0.000144 -0.002276 2 C 0.000291 0.000617 0.003589 -0.002274 0.000144 3 C -0.009874 0.000943 -0.002026 -0.002597 0.000023 4 C -0.003137 -0.000388 -0.000007 0.000089 0.000000 5 C -0.000388 -0.003141 -0.000007 0.000000 0.000089 6 C 0.000943 -0.009888 -0.002028 0.000023 -0.002595 7 H 0.000007 -0.000073 -0.000306 0.000002 0.000300 8 H -0.000073 0.000007 -0.000305 0.000299 0.000002 9 H -0.000241 -0.000042 0.000070 0.002775 0.000000 10 H 0.004556 -0.000242 0.000000 0.000004 0.000000 11 H -0.000242 0.004558 0.000000 0.000000 0.000004 12 H -0.000042 -0.000242 0.000070 0.000000 0.002777 13 H 0.000061 0.000014 0.000000 -0.000001 0.000000 14 H 0.000014 0.000061 0.000000 0.000000 -0.000001 15 C -0.026624 0.003712 0.215534 0.610145 0.000059 16 C 0.356128 -0.030382 -0.099411 -0.074185 0.003664 17 C -0.030384 0.356125 -0.099422 0.003664 -0.074186 18 C 0.003713 -0.026619 0.215568 0.000059 0.610133 19 H 0.527683 -0.002602 0.002655 0.000418 -0.000034 20 H -0.002602 0.527679 0.002655 -0.000034 0.000419 21 O 0.002655 0.002655 8.360678 -0.065074 -0.065072 22 O 0.000418 -0.000034 -0.065074 7.984603 -0.000027 23 O -0.000034 0.000419 -0.065072 -0.000027 7.984607 Mulliken atomic charges: 1 1 C -0.112905 2 C -0.112912 3 C -0.132301 4 C -0.286701 5 C -0.286673 6 C -0.132343 7 H 0.163181 8 H 0.163175 9 H 0.166900 10 H 0.150366 11 H 0.150353 12 H 0.166898 13 H 0.168034 14 H 0.168032 15 C 0.628368 16 C -0.228059 17 C -0.228126 18 C 0.628395 19 H 0.176556 20 H 0.176574 21 O -0.470754 22 O -0.458031 23 O -0.458028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050275 2 C 0.050264 3 C 0.034599 4 C 0.031700 5 C 0.031712 6 C 0.034555 15 C 0.628368 16 C -0.051503 17 C -0.051552 18 C 0.628395 21 O -0.470754 22 O -0.458031 23 O -0.458028 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.096278 2 C -0.096305 3 C 0.114597 4 C 0.074741 5 C 0.074808 6 C 0.114443 7 H 0.048051 8 H 0.048036 9 H 0.003847 10 H -0.020079 11 H -0.020099 12 H 0.003851 13 H -0.024411 14 H -0.024414 15 C 1.079678 16 C -0.141000 17 C -0.140685 18 C 1.079552 19 H 0.043507 20 H 0.043472 21 O -0.752008 22 O -0.706679 23 O -0.706627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048227 2 C -0.048268 3 C 0.118444 4 C 0.030251 5 C 0.030295 6 C 0.118294 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.079678 16 C -0.097493 17 C -0.097213 18 C 1.079552 19 H 0.000000 20 H 0.000000 21 O -0.752008 22 O -0.706679 23 O -0.706627 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.9815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= -0.0002 Z= -1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1753 YY= -82.0842 ZZ= -69.1601 XY= 0.0010 XZ= 0.6978 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7021 YY= -4.6110 ZZ= 8.3131 XY= 0.0010 XZ= 0.6978 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7877 YYY= -0.0014 ZZZ= 1.7527 XYY= 27.6195 XXY= 0.0016 XXZ= -9.5785 XZZ= -7.9235 YZZ= -0.0001 YYZ= -1.0033 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8082 YYYY= -846.9354 ZZZZ= -371.7583 XXXY= 0.0001 XXXZ= 3.5536 YYYX= 0.0069 YYYZ= 0.0029 ZZZX= -14.3604 ZZZY= 0.0004 XXYY= -393.4870 XXZZ= -282.8115 YYZZ= -183.2123 XXYZ= 0.0013 YYXZ= -1.2243 ZZXY= 0.0020 N-N= 8.133573235457D+02 E-N=-3.054085570693D+03 KE= 6.071002862399D+02 Exact polarizability: 116.719 -0.001 120.939 1.898 -0.001 93.076 Approx polarizability: 182.092 -0.007 232.700 16.764 -0.010 170.744 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 --- -446.9279 -14.1675 -0.0012 -0.0009 -0.0009 4.6261 Low frequencies --- 11.4077 59.6751 118.3423 ****** 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 -- -446.9273 59.6621 118.3206 Red. masses -- 7.5745 4.5317 6.0171 Frc consts -- 0.8914 0.0095 0.0496 IR Inten -- 1.4484 1.2848 0.2315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.04 -0.16 -0.07 0.10 0.04 0.04 2 6 0.01 0.06 -0.02 -0.04 -0.16 0.07 -0.10 0.04 -0.04 3 6 0.28 0.09 0.24 -0.05 -0.03 0.15 -0.18 0.02 -0.08 4 6 0.01 0.00 0.01 0.01 0.11 0.12 -0.04 0.12 0.03 5 6 0.01 0.00 0.01 -0.01 0.11 -0.12 0.04 0.12 -0.03 6 6 0.28 -0.09 0.24 0.05 -0.02 -0.15 0.18 0.02 0.08 7 1 -0.23 0.01 -0.12 0.09 -0.27 -0.11 0.19 0.01 0.08 8 1 -0.23 -0.01 -0.12 -0.09 -0.27 0.11 -0.19 0.01 -0.08 9 1 0.16 0.07 0.14 -0.12 -0.03 0.23 -0.32 0.00 -0.14 10 1 -0.13 0.01 0.02 0.08 0.27 0.18 0.07 0.15 0.03 11 1 -0.13 -0.01 0.02 -0.08 0.27 -0.18 -0.07 0.15 -0.03 12 1 0.16 -0.07 0.14 0.12 -0.03 -0.23 0.32 0.00 0.14 13 1 0.10 -0.02 -0.17 -0.02 0.04 0.25 -0.11 0.16 0.17 14 1 0.10 0.02 -0.17 0.02 0.04 -0.25 0.11 0.16 -0.17 15 6 -0.04 -0.01 -0.02 0.01 0.03 -0.10 0.10 -0.05 0.02 16 6 -0.27 -0.08 -0.25 0.01 -0.05 -0.04 0.04 -0.15 -0.02 17 6 -0.27 0.08 -0.25 -0.01 -0.05 0.04 -0.04 -0.15 0.02 18 6 -0.04 0.01 -0.02 -0.01 0.03 0.10 -0.10 -0.05 -0.02 19 1 0.13 0.07 0.08 0.08 -0.10 -0.04 0.03 -0.20 -0.07 20 1 0.13 -0.07 0.08 -0.08 -0.10 0.04 -0.03 -0.20 0.07 21 8 -0.01 0.00 0.03 0.00 0.07 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 0.04 -0.20 0.28 0.00 0.10 23 8 0.01 0.00 0.01 0.00 0.04 0.20 -0.28 0.00 -0.10 4 5 6 A A A Frequencies -- 126.1137 164.5671 175.4734 Red. masses -- 6.9822 4.9172 15.1614 Frc consts -- 0.0654 0.0785 0.2750 IR Inten -- 4.0306 0.0020 2.3981 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 -0.07 0.11 -0.04 -0.05 0.00 -0.01 2 6 0.26 0.00 0.09 0.07 0.11 0.04 -0.05 0.00 -0.01 3 6 0.14 0.00 0.05 0.23 0.13 0.12 -0.01 0.00 0.00 4 6 0.04 0.00 -0.06 0.14 0.05 0.08 0.00 0.00 0.02 5 6 0.04 0.00 -0.06 -0.14 0.05 -0.08 0.00 0.00 0.02 6 6 0.14 0.00 0.05 -0.23 0.13 -0.12 -0.01 0.00 0.00 7 1 0.36 0.00 0.16 -0.11 0.13 -0.05 -0.07 0.00 -0.02 8 1 0.36 0.00 0.15 0.11 0.13 0.05 -0.07 0.00 -0.02 9 1 0.15 0.01 0.08 0.25 0.14 0.09 0.01 0.01 0.01 10 1 -0.06 0.00 -0.06 0.23 0.18 0.13 0.02 0.00 0.02 11 1 -0.06 0.00 -0.06 -0.23 0.18 -0.13 0.02 0.00 0.02 12 1 0.15 -0.01 0.08 -0.25 0.14 -0.09 0.01 -0.01 0.01 13 1 0.09 0.00 -0.17 0.19 -0.16 0.15 -0.01 0.00 0.04 14 1 0.09 0.00 -0.17 -0.19 -0.16 -0.15 -0.01 0.00 0.04 15 6 -0.11 -0.01 -0.01 0.04 -0.07 -0.02 0.08 -0.02 0.06 16 6 0.03 0.00 0.17 -0.05 -0.10 -0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 0.05 -0.10 0.08 0.00 0.00 -0.03 18 6 -0.12 0.01 -0.01 -0.04 -0.07 0.02 0.08 0.02 0.06 19 1 0.06 -0.01 0.17 0.02 -0.13 -0.06 -0.09 -0.02 -0.09 20 1 0.06 0.01 0.17 -0.02 -0.13 0.06 -0.09 0.02 -0.09 21 8 -0.20 0.00 -0.08 0.00 -0.07 0.00 0.53 0.00 0.55 22 8 -0.21 -0.01 -0.15 0.08 -0.07 0.03 -0.26 -0.08 -0.31 23 8 -0.21 0.01 -0.15 -0.08 -0.07 -0.03 -0.26 0.08 -0.31 7 8 9 A A A Frequencies -- 208.6885 242.3371 365.1780 Red. masses -- 1.9725 3.9027 3.2800 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0715 2.7886 0.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 3 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 4 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 5 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 6 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 7 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 8 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 9 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 10 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 11 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 12 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 13 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 14 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 15 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 17 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 18 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 20 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 21 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 22 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 23 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 10 11 12 A A A Frequencies -- 409.0624 414.8272 537.5281 Red. masses -- 9.1829 6.2810 4.5695 Frc consts -- 0.9053 0.6368 0.7779 IR Inten -- 7.9884 1.0993 0.4751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.11 0.02 -0.03 0.06 -0.16 0.20 2 6 -0.06 0.00 0.02 0.11 0.02 0.03 -0.06 -0.16 -0.20 3 6 0.05 0.00 0.06 0.02 0.02 -0.03 0.13 -0.03 -0.08 4 6 -0.05 0.00 -0.07 0.04 0.08 -0.02 0.15 0.16 -0.11 5 6 -0.05 0.00 -0.07 -0.04 0.08 0.02 -0.15 0.16 0.11 6 6 0.05 0.00 0.06 -0.02 0.02 0.03 -0.13 -0.03 0.08 7 1 -0.10 -0.02 -0.01 -0.23 0.07 -0.07 0.23 -0.06 0.38 8 1 -0.10 0.02 -0.01 0.23 0.07 0.07 -0.23 -0.06 -0.38 9 1 0.12 0.02 0.11 0.04 0.03 0.04 -0.06 -0.05 0.08 10 1 -0.20 0.00 -0.05 0.02 0.06 -0.03 0.11 0.10 -0.13 11 1 -0.20 0.00 -0.05 -0.02 0.06 0.03 -0.11 0.10 0.13 12 1 0.12 -0.02 0.11 -0.04 0.03 -0.04 0.05 -0.05 -0.08 13 1 0.02 0.00 -0.23 0.04 0.07 -0.03 0.21 0.10 -0.18 14 1 0.02 0.00 -0.23 -0.04 0.07 0.03 -0.21 0.10 0.18 15 6 0.08 -0.02 -0.09 0.12 -0.07 0.13 0.01 0.02 0.00 16 6 0.18 0.02 -0.07 0.25 0.03 0.29 0.02 -0.02 -0.01 17 6 0.18 -0.02 -0.07 -0.25 0.03 -0.29 -0.02 -0.02 0.01 18 6 0.08 0.02 -0.09 -0.12 -0.07 -0.13 -0.01 0.02 0.00 19 1 0.26 -0.01 -0.06 0.20 0.14 0.36 0.04 -0.04 -0.02 20 1 0.26 0.01 -0.06 -0.20 0.14 -0.36 -0.04 -0.04 0.02 21 8 0.20 0.00 -0.24 0.00 -0.06 0.00 0.00 0.03 0.00 22 8 -0.25 -0.22 0.24 0.03 -0.06 -0.14 -0.03 0.00 0.02 23 8 -0.25 0.22 0.24 -0.03 -0.06 0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2497 593.1959 600.6120 Red. masses -- 3.0963 6.0101 4.7772 Frc consts -- 0.5564 1.2460 1.0153 IR Inten -- 0.4118 0.1648 5.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 0.10 -0.03 -0.21 0.08 0.05 -0.03 2 6 -0.23 0.04 -0.03 0.10 0.03 -0.21 -0.08 0.05 0.03 3 6 0.07 0.05 0.10 -0.02 0.31 -0.01 0.01 0.02 0.06 4 6 -0.02 -0.08 0.02 -0.16 0.06 0.13 -0.03 -0.04 0.01 5 6 0.02 -0.08 -0.02 -0.16 -0.06 0.13 0.03 -0.04 -0.01 6 6 -0.07 0.05 -0.10 -0.02 -0.31 -0.01 -0.01 0.02 -0.06 7 1 0.48 -0.04 0.13 0.06 0.21 -0.07 0.17 -0.01 -0.01 8 1 -0.48 -0.04 -0.13 0.06 -0.21 -0.07 -0.17 -0.01 0.01 9 1 0.05 0.04 -0.02 -0.12 0.30 -0.01 0.00 0.01 -0.04 10 1 -0.21 -0.09 0.03 0.08 -0.04 0.07 -0.15 -0.05 0.02 11 1 0.21 -0.09 -0.03 0.08 0.04 0.07 0.15 -0.05 -0.02 12 1 -0.05 0.04 0.02 -0.12 -0.30 -0.01 0.00 0.01 0.04 13 1 0.06 -0.06 -0.19 -0.13 -0.11 0.21 0.01 0.00 -0.12 14 1 -0.06 -0.06 0.19 -0.13 0.11 0.21 -0.01 0.00 0.12 15 6 0.01 -0.03 0.05 0.05 -0.08 0.05 0.15 0.11 -0.08 16 6 -0.02 0.04 0.06 0.05 -0.03 0.05 0.20 -0.12 -0.02 17 6 0.02 0.04 -0.06 0.05 0.03 0.05 -0.20 -0.12 0.02 18 6 -0.01 -0.03 -0.05 0.05 0.08 0.05 -0.15 0.11 0.08 19 1 0.00 0.15 0.16 0.11 0.04 0.14 0.40 -0.33 -0.10 20 1 0.00 0.15 -0.16 0.11 -0.04 0.14 -0.40 -0.33 0.09 21 8 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 0.13 0.00 22 8 0.04 0.00 -0.05 0.01 -0.10 -0.02 -0.15 -0.06 0.10 23 8 -0.04 0.00 0.05 0.01 0.09 -0.02 0.15 -0.06 -0.10 16 17 18 A A A Frequencies -- 625.2160 717.7760 730.7687 Red. masses -- 9.3279 8.0406 4.1020 Frc consts -- 2.1483 2.4407 1.2907 IR Inten -- 3.6262 22.4914 17.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 2 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 3 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 5 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 6 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 7 1 0.06 0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 8 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 9 1 0.11 0.16 0.09 0.12 0.03 0.11 0.15 0.03 0.09 10 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 11 1 0.00 0.03 0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 12 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 13 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 14 1 -0.02 0.04 0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 15 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 16 6 0.01 0.05 0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 17 6 0.01 -0.05 0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 18 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 19 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 20 1 0.26 0.22 -0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 21 8 0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 22 8 -0.10 0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 23 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 19 20 21 A A A Frequencies -- 746.9297 759.7827 814.3610 Red. masses -- 1.2788 8.4071 1.2313 Frc consts -- 0.4204 2.8594 0.4811 IR Inten -- 15.5443 1.8884 30.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.01 2 6 -0.06 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 0.01 3 6 0.01 0.03 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.01 4 6 0.01 -0.02 0.00 -0.04 0.00 0.00 0.05 0.03 0.04 5 6 0.01 0.02 0.00 0.04 0.00 0.00 0.05 -0.03 0.04 6 6 0.01 -0.03 0.00 0.02 0.00 0.02 -0.01 -0.05 0.01 7 1 0.41 -0.06 0.23 -0.07 0.00 -0.01 -0.13 0.08 -0.03 8 1 0.41 0.06 0.23 0.07 0.00 0.01 -0.13 -0.08 -0.03 9 1 0.40 0.11 0.25 0.00 0.00 0.01 -0.10 0.04 -0.02 10 1 0.03 -0.01 0.00 0.06 0.01 0.00 -0.27 -0.20 -0.02 11 1 0.03 0.01 0.00 -0.06 0.01 0.00 -0.26 0.20 -0.02 12 1 0.39 -0.11 0.25 0.00 0.00 -0.01 -0.10 -0.04 -0.02 13 1 -0.01 -0.01 0.02 -0.08 0.01 0.10 0.11 0.21 -0.29 14 1 -0.01 0.01 0.02 0.08 0.01 -0.10 0.11 -0.21 -0.29 15 6 -0.04 -0.02 -0.04 0.38 0.05 0.32 -0.02 -0.01 -0.02 16 6 0.01 0.02 0.00 -0.13 0.05 -0.21 0.02 0.02 0.01 17 6 0.01 -0.02 0.00 0.13 0.05 0.21 0.02 -0.02 0.01 18 6 -0.04 0.02 -0.04 -0.38 0.05 -0.32 -0.02 0.01 -0.02 19 1 -0.14 -0.01 -0.11 -0.28 0.11 -0.23 -0.35 -0.10 -0.28 20 1 -0.14 0.01 -0.11 0.28 0.11 0.23 -0.34 0.10 -0.28 21 8 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.02 -0.01 0.01 -0.08 -0.06 -0.09 0.01 0.00 0.00 23 8 0.02 0.01 0.01 0.08 -0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6644 847.2172 863.6831 Red. masses -- 2.7123 1.5548 1.3079 Frc consts -- 1.1240 0.6575 0.5748 IR Inten -- 0.6640 0.5533 20.6532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 2 6 -0.04 0.01 0.07 0.05 0.04 0.09 0.04 -0.01 0.01 3 6 -0.05 0.11 0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 4 6 0.08 0.16 -0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 5 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 6 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 7 1 -0.05 0.04 0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 8 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 9 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 10 1 0.32 0.40 -0.07 -0.11 0.01 0.01 0.14 0.17 0.06 11 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 12 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 0.14 0.01 0.03 13 1 0.06 -0.09 0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 14 1 0.06 0.09 0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 16 6 0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 17 6 0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 18 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 19 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 20 1 -0.08 0.04 -0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 21 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8374 902.4868 915.4916 Red. masses -- 8.3369 3.5736 2.5868 Frc consts -- 3.9244 1.7149 1.2774 IR Inten -- 4.5981 135.7725 13.2095 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 3 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 4 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 5 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 6 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 7 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 8 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 9 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 10 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.13 0.21 0.14 11 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 12 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 13 1 -0.01 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 14 1 0.00 0.08 -0.01 -0.14 -0.10 0.13 0.18 0.16 -0.14 15 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 16 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 17 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 18 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 19 1 0.30 0.15 -0.22 -0.48 -0.02 -0.25 0.18 0.19 0.29 20 1 0.29 -0.15 -0.22 0.49 -0.03 0.25 -0.18 0.19 -0.29 21 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 22 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 23 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 28 29 30 A A A Frequencies -- 939.0574 983.4914 988.9954 Red. masses -- 1.4660 1.7898 1.2804 Frc consts -- 0.7617 1.0200 0.7379 IR Inten -- 0.2981 5.7660 4.2285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 3 6 -0.03 0.08 0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 4 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 5 6 -0.02 -0.03 0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 6 6 0.03 0.08 -0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 7 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 -0.27 0.11 -0.15 8 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 -0.28 -0.11 -0.16 9 1 -0.24 0.05 -0.01 -0.05 0.08 0.03 0.35 0.07 0.41 10 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 11 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 12 1 0.24 0.05 0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 13 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 14 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.00 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 17 6 0.07 -0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 20 1 -0.39 0.19 -0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 21 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4531 1029.0865 1053.0826 Red. masses -- 1.6595 2.6732 1.8129 Frc consts -- 1.0262 1.6680 1.1845 IR Inten -- 1.7075 2.4741 7.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.10 -0.01 -0.10 0.13 -0.05 0.00 0.03 2 6 0.00 -0.05 -0.10 -0.01 0.10 0.13 0.05 0.00 -0.03 3 6 0.04 0.07 0.02 -0.05 0.13 -0.04 -0.08 0.02 -0.05 4 6 -0.04 -0.03 0.08 0.04 -0.15 -0.05 0.07 -0.01 0.13 5 6 0.04 -0.03 -0.08 0.04 0.15 -0.05 -0.07 -0.01 -0.13 6 6 -0.04 0.07 -0.02 -0.05 -0.13 -0.04 0.08 0.02 0.05 7 1 -0.37 0.05 -0.07 -0.23 -0.06 0.04 0.02 -0.01 0.07 8 1 0.37 0.05 0.07 -0.23 0.06 0.04 -0.02 -0.01 -0.07 9 1 -0.44 -0.02 -0.26 0.25 0.17 -0.24 0.21 0.07 0.16 10 1 -0.16 -0.02 0.10 0.21 -0.31 -0.13 -0.35 -0.13 0.11 11 1 0.16 -0.02 -0.10 0.21 0.31 -0.13 0.35 -0.13 -0.11 12 1 0.44 -0.02 0.27 0.25 -0.17 -0.24 -0.21 0.07 -0.16 13 1 0.02 -0.03 -0.07 0.04 -0.17 -0.03 0.22 0.07 -0.32 14 1 -0.02 -0.03 0.07 0.04 0.17 -0.03 -0.22 0.07 0.32 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 16 6 0.03 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.04 17 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 18 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 19 1 -0.10 -0.05 -0.11 0.01 0.15 0.11 0.26 0.02 0.10 20 1 0.10 -0.05 0.11 0.01 -0.15 0.11 -0.26 0.02 -0.10 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0613 1084.0565 1114.5874 Red. masses -- 1.2494 2.4699 1.7506 Frc consts -- 0.8319 1.7101 1.2814 IR Inten -- 6.4616 35.3630 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 0.10 -0.05 2 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.10 -0.05 3 6 0.04 0.00 0.00 0.03 0.00 0.02 -0.04 -0.01 0.07 4 6 -0.01 0.01 0.01 -0.04 0.00 -0.03 0.04 -0.11 -0.03 5 6 -0.01 -0.01 0.01 0.04 0.00 0.03 0.04 0.11 -0.03 6 6 0.04 0.00 0.01 -0.03 0.00 -0.02 -0.04 0.01 0.07 7 1 0.05 0.02 0.03 0.01 0.01 -0.01 -0.03 0.44 0.14 8 1 0.05 -0.02 0.03 -0.01 0.01 0.01 -0.03 -0.44 0.14 9 1 -0.12 -0.03 -0.08 -0.05 -0.02 -0.04 -0.26 -0.03 0.24 10 1 -0.03 0.07 0.03 0.10 0.04 -0.03 0.11 -0.16 -0.05 11 1 -0.03 -0.07 0.03 -0.10 0.04 0.03 0.11 0.16 -0.05 12 1 -0.12 0.03 -0.08 0.05 -0.02 0.04 -0.26 0.03 0.24 13 1 0.03 -0.08 -0.01 -0.07 -0.02 0.08 0.10 -0.27 -0.06 14 1 0.03 0.08 -0.01 0.07 -0.02 -0.08 0.10 0.27 -0.06 15 6 -0.03 -0.01 0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 16 6 0.03 0.07 -0.02 0.09 0.07 -0.11 0.00 0.00 0.00 17 6 0.03 -0.07 -0.02 -0.09 0.07 0.11 0.00 0.00 0.00 18 6 -0.03 0.01 0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 19 1 -0.31 0.56 0.21 0.54 -0.28 -0.18 0.00 -0.02 -0.01 20 1 -0.31 -0.56 0.21 -0.54 -0.28 0.18 0.00 0.02 -0.01 21 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0420 1192.4071 1236.3928 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0505 2.0953 19.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 2 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 3 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 4 6 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 5 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 6 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 0.04 0.01 0.03 7 1 -0.07 0.36 0.21 -0.08 0.41 0.23 -0.02 0.18 0.10 8 1 0.07 0.36 -0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 9 1 -0.28 -0.05 0.46 0.25 0.02 -0.32 -0.02 -0.03 -0.12 10 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 11 1 -0.03 -0.06 0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 12 1 0.28 -0.05 -0.47 0.25 -0.02 -0.32 -0.02 0.03 -0.12 13 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 14 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 19 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 20 1 0.03 -0.01 0.03 0.06 0.02 0.01 -0.08 -0.04 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9130 1291.2577 1318.8033 Red. masses -- 7.5849 1.0896 1.9936 Frc consts -- 7.1729 1.0703 2.0429 IR Inten -- 254.4531 1.4096 3.5708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.06 0.06 2 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 0.06 3 6 0.01 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.02 -0.08 4 6 0.00 0.01 0.02 -0.04 0.01 -0.04 -0.06 0.13 0.04 5 6 0.00 -0.01 0.02 0.04 0.01 0.04 -0.06 -0.12 0.04 6 6 0.01 -0.01 -0.03 0.02 0.00 0.02 0.07 0.02 -0.08 7 1 0.02 -0.09 -0.04 -0.01 -0.03 -0.02 -0.05 0.15 0.12 8 1 0.02 0.09 -0.04 0.01 -0.03 0.02 -0.05 -0.15 0.12 9 1 -0.03 0.01 0.08 0.03 0.01 -0.02 0.04 -0.01 0.03 10 1 -0.03 0.02 0.03 -0.11 0.42 0.13 0.24 -0.42 -0.19 11 1 -0.03 -0.02 0.03 0.11 0.42 -0.13 0.24 0.42 -0.19 12 1 -0.03 -0.01 0.08 -0.03 0.01 0.02 0.03 0.01 0.03 13 1 0.11 -0.18 -0.09 0.18 -0.49 -0.13 0.16 -0.29 -0.13 14 1 0.11 0.18 -0.09 -0.18 -0.49 0.13 0.16 0.29 -0.13 15 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 16 6 -0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 -0.01 17 6 -0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 -0.01 18 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 19 1 -0.20 0.24 0.22 0.00 0.04 0.03 0.13 -0.06 -0.02 20 1 -0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 0.06 -0.02 21 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4106 1371.6240 1407.2577 Red. masses -- 1.8404 1.3196 1.5852 Frc consts -- 1.9482 1.4627 1.8496 IR Inten -- 0.5776 0.4866 2.6860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.06 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.06 0.01 3 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 4 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 5 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 6 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 7 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 8 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 9 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 0.18 0.05 -0.32 10 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 -0.12 0.24 0.06 11 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 0.12 0.24 -0.06 12 1 0.01 0.00 0.00 -0.18 -0.01 0.27 -0.18 0.05 0.32 13 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 -0.08 0.19 0.09 14 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 0.08 0.19 -0.09 15 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 17 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 18 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 20 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7272 1482.4260 1516.1374 Red. masses -- 3.0450 1.9540 1.1119 Frc consts -- 3.7033 2.5300 1.5059 IR Inten -- 26.2641 3.3212 3.4196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 2 6 -0.01 -0.07 0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 3 6 0.06 0.06 -0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 0.00 -0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 5 6 0.00 0.07 0.00 0.01 -0.04 -0.01 -0.03 0.04 0.03 6 6 0.06 -0.06 -0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 7 1 -0.01 -0.09 -0.07 0.08 -0.21 -0.23 0.01 -0.07 -0.02 8 1 -0.01 0.09 -0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 9 1 -0.22 0.03 0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 10 1 -0.09 0.22 0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 11 1 -0.09 -0.22 0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 12 1 -0.22 -0.03 0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 13 1 -0.14 0.24 0.06 0.08 -0.10 -0.05 -0.07 -0.24 0.42 14 1 -0.14 -0.24 0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 15 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.05 0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 17 6 -0.05 -0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.35 -0.15 -0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 20 1 0.35 0.15 -0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5288 1558.3275 1589.4405 Red. masses -- 1.3482 2.6220 3.3579 Frc consts -- 1.8729 3.7514 4.9982 IR Inten -- 7.8803 3.2394 9.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 3 6 0.00 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 4 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 5 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 6 6 0.01 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 7 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 8 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 9 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 10 1 0.42 0.23 0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 11 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 12 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 13 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 14 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 17 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 20 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8381 1913.3386 3034.3472 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8341 27.0296 5.8049 IR Inten -- 570.0033 271.4975 16.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 6 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 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 1 -0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 10 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 -0.18 11 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 0.18 12 1 0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 0.25 14 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 -0.25 15 6 -0.26 0.50 0.15 -0.23 0.53 0.13 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 0.04 -0.05 -0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 0.04 0.05 -0.02 0.00 0.00 0.00 18 6 0.26 0.50 -0.15 -0.23 -0.53 0.13 0.00 0.00 0.00 19 1 -0.05 0.11 0.04 -0.06 0.12 0.03 0.00 0.00 0.00 20 1 0.05 0.11 -0.04 -0.06 -0.12 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 22 8 0.14 -0.34 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 23 8 -0.14 -0.34 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.5017 3076.0912 3095.3283 Red. masses -- 1.0665 1.0948 1.0977 Frc consts -- 5.8471 6.1033 6.1963 IR Inten -- 35.8721 9.0296 30.9104 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 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 5 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 10 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 11 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.64 0.05 0.23 0.61 12 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 13 1 0.57 0.20 0.24 0.16 0.06 0.05 0.23 0.09 0.08 14 1 0.57 -0.20 0.25 -0.16 0.06 -0.06 0.23 -0.09 0.08 15 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4027 3189.8327 3200.6147 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4925 6.5263 6.5928 IR Inten -- 1.6198 1.0624 10.2685 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 3 6 0.01 -0.04 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 -0.21 -0.23 0.34 0.12 0.13 -0.19 0.25 0.27 -0.40 8 1 0.21 -0.23 -0.33 0.13 -0.14 -0.21 -0.25 0.26 0.39 9 1 -0.08 0.52 -0.03 -0.10 0.65 -0.04 -0.07 0.45 -0.03 10 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 12 1 0.08 0.54 0.04 -0.10 -0.64 -0.04 0.07 0.45 0.03 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 20 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0456 3250.6315 3265.0039 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7823 6.9022 IR Inten -- 5.6894 0.8539 0.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.25 -0.42 0.50 0.25 0.43 -0.51 20 1 0.00 0.00 0.00 0.26 -0.42 -0.51 0.25 -0.42 -0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.425692129.019642790.72987 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00001 Z 0.01721 -0.00001 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) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22403 0.84769 0.64669 1 imaginary frequencies ignored. Zero-point vibrational energy 475883.9 (Joules/Mol) 113.73898 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.84 170.24 181.45 236.78 252.47 (Kelvin) 300.26 348.67 525.41 588.55 596.84 773.38 794.56 853.48 864.15 899.55 1032.72 1051.41 1074.66 1093.16 1171.68 1206.65 1218.96 1242.65 1286.03 1298.48 1317.19 1351.09 1415.02 1422.94 1473.96 1480.62 1515.15 1529.51 1559.71 1603.64 1707.89 1715.61 1778.89 1822.80 1857.83 1897.46 1928.55 1973.46 2024.73 2067.13 2132.88 2181.38 2209.28 2242.08 2286.85 2667.26 2752.86 4365.74 4388.99 4425.80 4453.48 4583.08 4589.45 4604.96 4621.41 4676.93 4697.61 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145067 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.954 Vibration 1 0.597 1.974 4.468 Vibration 2 0.608 1.934 3.128 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187896D-66 -66.726083 -153.642483 Total V=0 0.441640D+17 16.645069 38.326687 Vib (Bot) 0.189887D-80 -80.721505 -185.868134 Vib (Bot) 1 0.346134D+01 0.539245 1.241656 Vib (Bot) 2 0.172782D+01 0.237498 0.546859 Vib (Bot) 3 0.161807D+01 0.208998 0.481236 Vib (Bot) 4 0.122672D+01 0.088746 0.204345 Vib (Bot) 5 0.114639D+01 0.059332 0.136617 Vib (Bot) 6 0.952234D+00 -0.021256 -0.048944 Vib (Bot) 7 0.808259D+00 -0.092449 -0.212872 Vib (Bot) 8 0.500183D+00 -0.300871 -0.692782 Vib (Bot) 9 0.432810D+00 -0.363703 -0.837457 Vib (Bot) 10 0.424951D+00 -0.371661 -0.855782 Vib (Bot) 11 0.295436D+00 -0.529537 -1.219303 Vib (Bot) 12 0.283556D+00 -0.547362 -1.260347 Vib (Bot) 13 0.253481D+00 -0.596055 -1.372467 Vib (Bot) 14 0.248456D+00 -0.604750 -1.392489 Vib (V=0) 0.446320D+03 2.649647 6.101037 Vib (V=0) 1 0.399727D+01 0.601763 1.385611 Vib (V=0) 2 0.229871D+01 0.361484 0.832348 Vib (V=0) 3 0.219356D+01 0.341150 0.785528 Vib (V=0) 4 0.182471D+01 0.261193 0.601419 Vib (V=0) 5 0.175068D+01 0.243208 0.560006 Vib (V=0) 6 0.157552D+01 0.197425 0.454588 Vib (V=0) 7 0.145041D+01 0.161491 0.371848 Vib (V=0) 8 0.120724D+01 0.081792 0.188333 Vib (V=0) 9 0.116131D+01 0.064946 0.149544 Vib (V=0) 10 0.115619D+01 0.063029 0.145129 Vib (V=0) 11 0.108076D+01 0.033729 0.077665 Vib (V=0) 12 0.107481D+01 0.031331 0.072142 Vib (V=0) 13 0.106058D+01 0.025544 0.058818 Vib (V=0) 14 0.105833D+01 0.024620 0.056691 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105951D+07 6.025107 13.873321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003032 -0.000009560 -0.000030477 2 6 0.000003306 0.000004686 -0.000004698 3 6 0.000000529 0.000000835 0.000000878 4 6 0.000007928 0.000002123 -0.000011346 5 6 0.000000069 -0.000008549 -0.000024512 6 6 0.000008551 -0.000009422 0.000017285 7 1 0.000008688 -0.000000694 0.000001465 8 1 0.000008996 0.000000311 0.000001067 9 1 0.000002176 0.000003208 -0.000003308 10 1 -0.000004619 -0.000000101 -0.000000565 11 1 -0.000003080 0.000008120 0.000012162 12 1 -0.000000725 0.000009194 -0.000002022 13 1 -0.000007676 -0.000001231 -0.000013225 14 1 -0.000006206 0.000000586 -0.000011774 15 6 -0.000007120 0.000006263 0.000021437 16 6 -0.000010547 -0.000000960 0.000010034 17 6 -0.000016198 -0.000001869 -0.000009750 18 6 0.000003995 -0.000004647 0.000009872 19 1 -0.000001793 -0.000000677 -0.000000002 20 1 -0.000000597 -0.000000129 0.000014214 21 8 -0.000001937 0.000004170 0.000010577 22 8 0.000007600 -0.000005900 0.000005465 23 8 0.000005629 0.000004241 0.000007225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030477 RMS 0.000008658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014108 RMS 0.000002077 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 --- -0.00981 0.00035 0.00116 0.00241 0.00280 Eigenvalues --- 0.00374 0.00557 0.00580 0.00620 0.00922 Eigenvalues --- 0.00933 0.01005 0.01135 0.01146 0.01233 Eigenvalues --- 0.01400 0.01520 0.01805 0.01920 0.02060 Eigenvalues --- 0.02174 0.02242 0.02410 0.02523 0.02601 Eigenvalues --- 0.03242 0.03305 0.04072 0.04415 0.04677 Eigenvalues --- 0.04804 0.05468 0.06665 0.07047 0.08800 Eigenvalues --- 0.09403 0.09584 0.11433 0.13380 0.13938 Eigenvalues --- 0.16591 0.20007 0.23244 0.23715 0.24945 Eigenvalues --- 0.25240 0.25584 0.26329 0.26523 0.26886 Eigenvalues --- 0.27367 0.28784 0.29044 0.31392 0.32800 Eigenvalues --- 0.33121 0.33260 0.33628 0.36143 0.36258 Eigenvalues --- 0.43096 0.90858 0.91653 Eigenvectors required to have negative eigenvalues: R23 R10 R28 R25 R11 1 -0.33701 -0.33561 -0.24517 -0.24365 -0.17170 R24 R20 R15 R4 R7 1 -0.17055 -0.15326 -0.15262 -0.14675 -0.14664 Angle between quadratic step and forces= 78.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007654 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65144 0.00001 0.00000 -0.00002 -0.00002 2.65142 R2 2.62912 -0.00001 0.00000 -0.00004 -0.00004 2.62908 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 5.36730 -0.00001 0.00000 -0.00013 -0.00013 5.36718 R5 2.62904 0.00000 0.00000 0.00004 0.00004 2.62908 R6 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R7 5.36773 0.00000 0.00000 -0.00054 -0.00054 5.36718 R8 2.86306 0.00000 0.00000 0.00003 0.00003 2.86308 R9 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R10 4.28726 0.00000 0.00000 -0.00072 -0.00072 4.28654 R11 4.74162 0.00000 0.00000 -0.00055 -0.00055 4.74107 R12 2.94462 0.00000 0.00000 0.00000 0.00000 2.94462 R13 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R14 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R15 5.33093 0.00000 0.00000 -0.00021 -0.00021 5.33072 R16 5.23488 0.00000 0.00000 -0.00005 -0.00005 5.23483 R17 2.86309 0.00000 0.00000 -0.00001 -0.00001 2.86308 R18 2.06953 -0.00001 0.00000 -0.00006 -0.00006 2.06947 R19 2.07497 -0.00001 0.00000 -0.00001 -0.00001 2.07495 R20 5.33058 0.00000 0.00000 0.00014 0.00014 5.33072 R21 5.23502 0.00000 0.00000 -0.00019 -0.00019 5.23483 R22 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05506 R23 4.28633 0.00000 0.00000 0.00021 0.00021 4.28654 R24 4.74118 0.00000 0.00000 -0.00011 -0.00011 4.74107 R25 5.02504 0.00000 0.00000 -0.00062 -0.00062 5.02442 R26 5.29254 0.00000 0.00000 0.00003 0.00003 5.29257 R27 5.29235 0.00000 0.00000 0.00024 0.00024 5.29259 R28 5.02426 0.00000 0.00000 0.00015 0.00015 5.02441 R29 2.79580 0.00000 0.00000 0.00005 0.00005 2.79585 R30 2.64574 0.00000 0.00000 -0.00004 -0.00004 2.64570 R31 2.27095 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R32 2.63421 0.00000 0.00000 0.00002 0.00002 2.63424 R33 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R34 2.79591 -0.00001 0.00000 -0.00006 -0.00006 2.79585 R35 2.04408 0.00000 0.00000 -0.00002 -0.00002 2.04405 R36 2.64564 0.00001 0.00000 0.00006 0.00006 2.64570 R37 2.27095 -0.00001 0.00000 -0.00001 -0.00001 2.27094 A1 2.06833 0.00000 0.00000 0.00003 0.00003 2.06836 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 1.56924 0.00000 0.00000 -0.00004 -0.00004 1.56920 A4 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A5 2.02001 0.00000 0.00000 0.00001 0.00001 2.02003 A6 2.06839 0.00000 0.00000 -0.00003 -0.00003 2.06836 A7 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A8 1.56914 0.00000 0.00000 0.00005 0.00005 1.56919 A9 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A10 2.02006 0.00000 0.00000 -0.00004 -0.00004 2.02003 A11 2.08750 0.00000 0.00000 -0.00005 -0.00005 2.08745 A12 2.07636 0.00000 0.00000 -0.00001 -0.00001 2.07636 A13 2.17138 0.00000 0.00000 0.00008 0.00008 2.17147 A14 2.03550 0.00000 0.00000 -0.00003 -0.00003 2.03547 A15 1.45414 0.00000 0.00000 -0.00005 -0.00005 1.45409 A16 1.96826 0.00000 0.00000 0.00000 0.00000 1.96825 A17 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A18 1.86743 0.00000 0.00000 -0.00001 -0.00001 1.86741 A19 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A20 1.90770 0.00000 0.00000 0.00001 0.00001 1.90771 A21 1.54160 0.00000 0.00000 0.00009 0.00009 1.54168 A22 1.77569 0.00000 0.00000 0.00010 0.00010 1.77579 A23 1.84464 0.00000 0.00000 0.00001 0.00001 1.84465 A24 0.98354 0.00000 0.00000 0.00010 0.00010 0.98364 A25 2.76747 0.00000 0.00000 -0.00018 -0.00018 2.76729 A26 2.59174 0.00000 0.00000 -0.00009 -0.00009 2.59165 A27 1.96826 0.00000 0.00000 0.00000 0.00000 1.96825 A28 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A29 1.90771 0.00000 0.00000 0.00001 0.00001 1.90771 A30 1.54176 0.00000 0.00000 -0.00008 -0.00008 1.54168 A31 1.77587 0.00000 0.00000 -0.00009 -0.00009 1.77579 A32 1.92920 0.00000 0.00000 0.00002 0.00002 1.92922 A33 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A34 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A35 0.98359 0.00000 0.00000 0.00006 0.00006 0.98365 A36 2.76725 0.00000 0.00000 0.00005 0.00005 2.76729 A37 2.59157 0.00000 0.00000 0.00009 0.00009 2.59166 A38 2.08742 0.00000 0.00000 0.00002 0.00002 2.08744 A39 2.07634 0.00000 0.00000 0.00001 0.00001 2.07636 A40 2.17160 0.00000 0.00000 -0.00013 -0.00013 2.17147 A41 2.03543 0.00000 0.00000 0.00004 0.00004 2.03547 A42 1.45408 0.00000 0.00000 0.00001 0.00001 1.45409 A43 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A44 2.28246 -0.00001 0.00000 -0.00005 -0.00005 2.28241 A45 2.12555 0.00001 0.00000 0.00004 0.00004 2.12560 A46 0.91968 0.00000 0.00000 0.00007 0.00007 0.91975 A47 0.79714 0.00000 0.00000 0.00010 0.00010 0.79724 A48 1.29085 0.00000 0.00000 0.00008 0.00008 1.29093 A49 1.41373 0.00000 0.00000 -0.00004 -0.00004 1.41370 A50 1.57229 0.00000 0.00000 0.00011 0.00011 1.57240 A51 2.06942 0.00000 0.00000 0.00011 0.00011 2.06953 A52 0.85573 0.00000 0.00000 0.00003 0.00003 0.85576 A53 1.70817 0.00000 0.00000 0.00004 0.00004 1.70821 A54 1.86987 0.00000 0.00000 0.00011 0.00011 1.86998 A55 0.83458 0.00000 0.00000 0.00006 0.00006 0.83464 A56 2.27137 0.00000 0.00000 0.00005 0.00005 2.27142 A57 1.59988 0.00000 0.00000 0.00004 0.00004 1.59991 A58 0.95489 0.00000 0.00000 0.00005 0.00005 0.95494 A59 1.53657 0.00000 0.00000 0.00004 0.00004 1.53661 A60 2.28567 0.00000 0.00000 0.00017 0.00017 2.28584 A61 1.32537 0.00000 0.00000 -0.00001 -0.00001 1.32536 A62 2.49070 0.00000 0.00000 0.00010 0.00010 2.49080 A63 1.74239 0.00000 0.00000 -0.00003 -0.00003 1.74236 A64 0.95442 0.00000 0.00000 0.00007 0.00007 0.95449 A65 1.87620 0.00000 0.00000 -0.00002 -0.00002 1.87618 A66 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 A67 2.21094 0.00000 0.00000 -0.00008 -0.00008 2.21086 A68 0.91976 0.00000 0.00000 0.00000 0.00000 0.91975 A69 1.29096 0.00000 0.00000 -0.00003 -0.00003 1.29093 A70 0.79724 0.00000 0.00000 -0.00001 -0.00001 0.79724 A71 1.57251 0.00000 0.00000 -0.00011 -0.00011 1.57240 A72 1.41375 0.00000 0.00000 -0.00005 -0.00005 1.41370 A73 2.06967 0.00000 0.00000 -0.00014 -0.00014 2.06953 A74 0.83467 0.00000 0.00000 -0.00002 -0.00002 0.83464 A75 1.59995 0.00000 0.00000 -0.00004 -0.00004 1.59992 A76 2.27150 0.00000 0.00000 -0.00008 -0.00008 2.27142 A77 0.85581 0.00000 0.00000 -0.00005 -0.00005 0.85576 A78 1.87007 0.00000 0.00000 -0.00009 -0.00009 1.86998 A79 1.70827 0.00000 0.00000 -0.00006 -0.00006 1.70821 A80 0.95499 0.00000 0.00000 -0.00004 -0.00004 0.95494 A81 1.74236 0.00000 0.00000 0.00001 0.00001 1.74237 A82 2.49092 0.00000 0.00000 -0.00012 -0.00012 2.49080 A83 0.95462 0.00000 0.00000 -0.00013 -0.00013 0.95449 A84 2.28595 0.00000 0.00000 -0.00011 -0.00011 2.28585 A85 1.53668 0.00000 0.00000 -0.00008 -0.00008 1.53660 A86 1.32547 0.00000 0.00000 -0.00011 -0.00011 1.32536 A87 1.87615 0.00000 0.00000 0.00002 0.00002 1.87618 A88 2.21077 0.00000 0.00000 0.00009 0.00009 2.21086 A89 2.09469 0.00000 0.00000 0.00004 0.00004 2.09473 A90 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A91 2.28240 -0.00001 0.00000 0.00001 0.00001 2.28241 A92 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A93 1.90736 0.00000 0.00000 0.00000 0.00000 1.90737 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D2 2.88869 0.00000 0.00000 0.00010 0.00010 2.88879 D3 0.79495 0.00000 0.00000 0.00010 0.00010 0.79505 D4 -2.88886 0.00000 0.00000 0.00007 0.00007 -2.88878 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -2.09375 0.00000 0.00000 0.00002 0.00002 -2.09373 D7 -0.79511 0.00000 0.00000 0.00006 0.00006 -0.79505 D8 2.09374 0.00000 0.00000 0.00000 0.00000 2.09373 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.61786 0.00000 0.00000 -0.00010 -0.00010 0.61776 D11 -2.96668 0.00000 0.00000 0.00009 0.00009 -2.96659 D12 -1.17614 0.00000 0.00000 0.00003 0.00003 -1.17611 D13 -2.77744 0.00000 0.00000 -0.00002 -0.00002 -2.77746 D14 -0.07880 0.00000 0.00000 0.00017 0.00017 -0.07862 D15 1.71174 0.00000 0.00000 0.00011 0.00011 1.71185 D16 1.60615 0.00000 0.00000 0.00003 0.00003 1.60618 D17 1.74888 0.00000 0.00000 0.00004 0.00004 1.74892 D18 2.72601 0.00000 0.00000 0.00001 0.00001 2.72602 D19 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 -1.87980 0.00000 0.00000 -0.00005 -0.00005 -1.87985 D21 2.31992 0.00000 0.00000 -0.00005 -0.00005 2.31987 D22 -2.52314 0.00000 0.00000 0.00001 0.00001 -2.52314 D23 -2.38042 0.00000 0.00000 0.00001 0.00001 -2.38040 D24 -1.40328 0.00000 0.00000 -0.00002 -0.00002 -1.40330 D25 2.15389 0.00000 0.00000 -0.00003 -0.00003 2.15386 D26 0.27409 0.00000 0.00000 -0.00008 -0.00008 0.27402 D27 -1.80937 0.00000 0.00000 -0.00008 -0.00008 -1.80945 D28 -0.61759 0.00000 0.00000 -0.00017 -0.00017 -0.61776 D29 2.96652 0.00000 0.00000 0.00006 0.00006 2.96658 D30 1.17604 0.00000 0.00000 0.00007 0.00007 1.17611 D31 2.77757 0.00000 0.00000 -0.00010 -0.00010 2.77746 D32 0.07849 0.00000 0.00000 0.00013 0.00013 0.07862 D33 -1.71199 0.00000 0.00000 0.00014 0.00014 -1.71186 D34 -1.60622 0.00000 0.00000 0.00003 0.00003 -1.60618 D35 -2.72605 0.00000 0.00000 0.00003 0.00003 -2.72602 D36 -1.74898 0.00000 0.00000 0.00006 0.00006 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0.00000 0.00000 -0.00009 -0.00009 0.84925 D56 1.16192 0.00000 0.00000 -0.00010 -0.00010 1.16182 D57 -2.17833 0.00000 0.00000 -0.00007 -0.00007 -2.17840 D58 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D59 2.03005 0.00000 0.00000 -0.00005 -0.00005 2.03000 D60 -1.32907 0.00000 0.00000 -0.00008 -0.00008 -1.32916 D61 -1.01650 0.00000 0.00000 -0.00009 -0.00009 -1.01658 D62 2.07489 0.00000 0.00000 -0.00009 -0.00009 2.07479 D63 -2.02991 0.00000 0.00000 -0.00007 -0.00007 -2.02998 D64 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D65 2.92414 0.00000 0.00000 -0.00010 -0.00010 2.92404 D66 -3.04647 0.00000 0.00000 -0.00011 -0.00011 -3.04658 D67 -0.84932 0.00000 0.00000 0.00008 0.00008 -0.84924 D68 1.32907 0.00000 0.00000 0.00010 0.00010 1.32917 D69 -2.92413 0.00000 0.00000 0.00011 0.00010 -2.92403 D70 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D71 0.31251 0.00000 0.00000 0.00007 0.00007 0.31257 D72 -1.16189 0.00000 0.00000 0.00008 0.00008 -1.16181 D73 1.01650 0.00000 0.00000 0.00010 0.00010 1.01660 D74 3.04649 0.00000 0.00000 0.00010 0.00010 3.04659 D75 -0.31263 0.00000 0.00000 0.00007 0.00007 -0.31257 D76 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D77 1.55065 0.00000 0.00000 -0.00004 -0.00004 1.55062 D78 2.60355 0.00000 0.00000 0.00004 0.00004 2.60360 D79 2.00219 0.00000 0.00000 -0.00012 -0.00012 2.00207 D80 0.00014 0.00000 0.00000 -0.00015 -0.00015 0.00000 D81 -1.00020 0.00000 0.00000 0.00018 0.00018 -1.00001 D82 0.05271 0.00000 0.00000 0.00026 0.00026 0.05297 D83 -0.54866 0.00000 0.00000 0.00010 0.00010 -0.54856 D84 -2.55071 0.00000 0.00000 0.00007 0.00007 -2.55063 D85 0.97112 0.00000 0.00000 -0.00005 -0.00005 0.97107 D86 -0.58485 0.00000 0.00000 0.00007 0.00007 -0.58478 D87 2.98959 0.00000 0.00000 -0.00011 -0.00011 2.98948 D88 -2.76957 0.00000 0.00000 0.00006 0.00006 -2.76951 D89 0.80487 0.00000 0.00000 -0.00012 -0.00012 0.80475 D90 1.51325 0.00000 0.00000 0.00006 0.00006 1.51331 D91 -1.19549 0.00000 0.00000 -0.00012 -0.00012 -1.19561 D92 -1.55059 0.00000 0.00000 -0.00003 -0.00003 -1.55062 D93 -2.60357 0.00000 0.00000 -0.00003 -0.00003 -2.60360 D94 0.00014 0.00000 0.00000 -0.00015 -0.00015 0.00000 D95 -2.00197 0.00000 0.00000 -0.00011 -0.00011 -2.00208 D96 1.00019 0.00000 0.00000 -0.00021 -0.00021 0.99998 D97 -0.05279 0.00000 0.00000 -0.00021 -0.00021 -0.05300 D98 2.55092 0.00000 0.00000 -0.00032 -0.00032 2.55060 D99 0.54881 0.00000 0.00000 -0.00028 -0.00028 0.54852 D100 2.01488 0.00000 0.00000 0.00004 0.00004 2.01492 D101 -1.42578 0.00000 0.00000 -0.00008 -0.00008 -1.42586 D102 -1.83753 0.00000 0.00000 -0.00010 -0.00010 -1.83764 D103 -1.78485 0.00000 0.00000 -0.00003 -0.00003 -1.78488 D104 -2.21773 0.00000 0.00000 -0.00017 -0.00017 -2.21790 D105 -2.26284 0.00000 0.00000 -0.00004 -0.00004 -2.26288 D106 0.09666 0.00000 0.00000 0.00003 0.00003 0.09669 D107 2.79994 0.00000 0.00000 -0.00018 -0.00018 2.79976 D108 1.70725 0.00000 0.00000 -0.00012 -0.00012 1.70713 D109 1.29549 0.00000 0.00000 -0.00015 -0.00015 1.29535 D110 1.34818 0.00000 0.00000 -0.00008 -0.00008 1.34810 D111 0.91530 0.00000 0.00000 -0.00021 -0.00021 0.91508 D112 0.87018 0.00000 0.00000 -0.00008 -0.00008 0.87010 D113 -3.05350 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D114 -0.35022 0.00000 0.00000 -0.00022 -0.00022 -0.35044 D115 -0.15982 0.00000 0.00000 0.00004 0.00004 -0.15978 D116 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 -0.91949 0.00000 0.00000 0.00001 0.00001 -0.91948 D119 -0.41442 0.00000 0.00000 0.00001 0.00001 -0.41441 D120 -1.28699 0.00000 0.00000 0.00006 0.00006 -1.28693 D121 -0.39258 0.00000 0.00000 0.00006 0.00006 -0.39252 D122 1.40661 0.00000 0.00000 -0.00009 -0.00009 1.40652 D123 -2.21149 0.00000 0.00000 0.00025 0.00025 -2.21124 D124 0.41433 0.00000 0.00000 0.00008 0.00008 0.41442 D125 -0.50516 0.00000 0.00000 0.00009 0.00009 -0.50507 D126 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D127 -0.87265 0.00000 0.00000 0.00014 0.00014 -0.87251 D128 0.02176 0.00000 0.00000 0.00014 0.00014 0.02189 D129 1.82094 0.00000 0.00000 -0.00001 -0.00001 1.82093 D130 -1.79715 0.00000 0.00000 0.00033 0.00033 -1.79682 D131 0.91942 0.00000 0.00000 0.00007 0.00007 0.91949 D132 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D133 0.50499 0.00000 0.00000 0.00008 0.00008 0.50508 D134 -0.36757 0.00000 0.00000 0.00013 0.00013 -0.36744 D135 0.52684 0.00000 0.00000 0.00013 0.00013 0.52697 D136 2.32602 0.00000 0.00000 -0.00002 -0.00002 2.32601 D137 -1.29207 0.00000 0.00000 0.00032 0.00032 -1.29175 D138 0.39239 0.00000 0.00000 0.00014 0.00014 0.39253 D139 -0.52710 0.00000 0.00000 0.00014 0.00014 -0.52696 D140 -0.02203 0.00000 0.00000 0.00014 0.00014 -0.02189 D141 -0.89459 0.00000 0.00000 0.00019 0.00019 -0.89440 D142 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00001 D143 1.79900 0.00000 0.00000 0.00005 0.00005 1.79905 D144 -1.81909 0.00000 0.00000 0.00038 0.00038 -1.81871 D145 1.28683 0.00000 0.00000 0.00010 0.00010 1.28693 D146 0.36734 0.00000 0.00000 0.00011 0.00011 0.36745 D147 0.87241 0.00000 0.00000 0.00011 0.00011 0.87252 D148 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00000 D149 0.89425 0.00000 0.00000 0.00016 0.00016 0.89441 D150 2.69344 0.00000 0.00000 0.00001 0.00001 2.69345 D151 -0.92466 0.00000 0.00000 0.00035 0.00035 -0.92430 D152 -1.40652 0.00000 0.00000 0.00000 0.00000 -1.40652 D153 -2.32602 0.00000 0.00000 0.00001 0.00001 -2.32600 D154 -1.82094 0.00000 0.00000 0.00001 0.00001 -1.82093 D155 -2.69351 0.00000 0.00000 0.00006 0.00006 -2.69345 D156 -1.79910 0.00000 0.00000 0.00006 0.00006 -1.79904 D157 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D158 2.66518 0.00000 0.00000 0.00025 0.00025 2.66543 D159 2.21103 0.00000 0.00000 0.00020 0.00020 2.21124 D160 1.29154 0.00000 0.00000 0.00021 0.00021 1.29175 D161 1.79661 0.00000 0.00000 0.00021 0.00021 1.79682 D162 0.92405 0.00000 0.00000 0.00026 0.00026 0.92431 D163 1.81846 0.00000 0.00000 0.00026 0.00026 1.81871 D164 -2.66554 0.00000 0.00000 0.00011 0.00011 -2.66543 D165 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D166 1.42588 0.00000 0.00000 -0.00003 -0.00003 1.42585 D167 -1.70710 0.00000 0.00000 -0.00003 -0.00003 -1.70713 D168 1.78485 0.00000 0.00000 0.00003 0.00003 1.78488 D169 -1.34813 0.00000 0.00000 0.00003 0.00003 -1.34810 D170 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D171 -1.29535 0.00000 0.00000 0.00000 0.00000 -1.29534 D172 2.26290 0.00000 0.00000 -0.00002 -0.00002 2.26288 D173 -0.87008 0.00000 0.00000 -0.00002 -0.00002 -0.87010 D174 2.21792 0.00000 0.00000 -0.00002 -0.00002 2.21790 D175 -0.91506 0.00000 0.00000 -0.00003 -0.00003 -0.91508 D176 -0.09680 0.00000 0.00000 0.00011 0.00011 -0.09669 D177 3.05340 0.00000 0.00000 0.00011 0.00011 3.05352 D178 -2.79955 0.00000 0.00000 -0.00021 -0.00021 -2.79976 D179 0.35065 0.00000 0.00000 -0.00021 -0.00021 0.35044 D180 0.15988 0.00000 0.00000 -0.00010 -0.00010 0.15978 D181 -2.98939 0.00000 0.00000 -0.00010 -0.00010 -2.98948 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-8.490788D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4031 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3913 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,17) 2.8403 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,16) 2.8405 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2687 -DE/DX = 0.0 ! ! R11 R(3,19) 2.5092 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0951 -DE/DX = 0.0 ! ! R14 R(4,13) 1.098 -DE/DX = 0.0 ! ! R15 R(4,16) 2.821 -DE/DX = 0.0 ! ! R16 R(4,19) 2.7702 -DE/DX = 0.0 ! ! R17 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R18 R(5,11) 1.0951 -DE/DX = 0.0 ! ! R19 R(5,14) 1.098 -DE/DX = 0.0 ! ! R20 R(5,17) 2.8208 -DE/DX = 0.0 ! ! R21 R(5,20) 2.7703 -DE/DX = 0.0 ! ! R22 R(6,12) 1.0875 -DE/DX = 0.0 ! ! R23 R(6,17) 2.2682 -DE/DX = 0.0 ! ! R24 R(6,20) 2.5089 -DE/DX = 0.0 ! ! R25 R(9,16) 2.6591 -DE/DX = 0.0 ! ! R26 R(10,16) 2.8007 -DE/DX = 0.0 ! ! R27 R(11,17) 2.8006 -DE/DX = 0.0 ! ! R28 R(12,17) 2.6587 -DE/DX = 0.0 ! ! R29 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R30 R(15,21) 1.4001 -DE/DX = 0.0 ! ! R31 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R32 R(16,17) 1.394 -DE/DX = 0.0 ! ! R33 R(16,19) 1.0817 -DE/DX = 0.0 ! ! R34 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R35 R(17,20) 1.0817 -DE/DX = 0.0 ! ! R36 R(18,21) 1.4 -DE/DX = 0.0 ! ! R37 R(18,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5064 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7791 -DE/DX = 0.0 ! ! A3 A(2,1,17) 89.9108 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.0944 -DE/DX = 0.0 ! ! A5 A(7,1,17) 115.7381 -DE/DX = 0.0 ! ! A6 A(1,2,3) 118.5102 -DE/DX = 0.0 ! ! A7 A(1,2,8) 119.7782 -DE/DX = 0.0 ! ! A8 A(1,2,16) 89.9052 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.0935 -DE/DX = 0.0 ! ! A10 A(8,2,16) 115.741 -DE/DX = 0.0 ! ! A11 A(2,3,4) 119.6047 -DE/DX = 0.0 ! ! A12 A(2,3,9) 118.9669 -DE/DX = 0.0 ! ! A13 A(2,3,19) 124.4111 -DE/DX = 0.0 ! ! A14 A(4,3,9) 116.6257 -DE/DX = 0.0 ! ! A15 A(9,3,19) 83.3159 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7728 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.5366 -DE/DX = 0.0 ! ! A18 A(3,4,13) 106.9956 -DE/DX = 0.0 ! ! A19 A(5,4,10) 111.2005 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.3031 -DE/DX = 0.0 ! ! A21 A(5,4,16) 88.3269 -DE/DX = 0.0 ! ! A22 A(5,4,19) 101.7395 -DE/DX = 0.0 ! ! A23 A(10,4,13) 105.6904 -DE/DX = 0.0 ! ! A24 A(10,4,19) 56.3525 -DE/DX = 0.0 ! ! A25 A(13,4,16) 158.5646 -DE/DX = 0.0 ! ! A26 A(13,4,19) 148.4957 -DE/DX = 0.0 ! ! A27 A(4,5,6) 112.7727 -DE/DX = 0.0 ! ! A28 A(4,5,11) 111.2011 -DE/DX = 0.0 ! ! A29 A(4,5,14) 109.3036 -DE/DX = 0.0 ! ! A30 A(4,5,17) 88.3363 -DE/DX = 0.0 ! ! A31 A(4,5,20) 101.7501 -DE/DX = 0.0 ! ! A32 A(6,5,11) 110.535 -DE/DX = 0.0 ! ! A33 A(6,5,14) 106.9958 -DE/DX = 0.0 ! ! A34 A(11,5,14) 105.6908 -DE/DX = 0.0 ! ! A35 A(11,5,20) 56.3556 -DE/DX = 0.0 ! ! A36 A(14,5,17) 158.5516 -DE/DX = 0.0 ! ! A37 A(14,5,20) 148.4861 -DE/DX = 0.0 ! ! A38 A(1,6,5) 119.6006 -DE/DX = 0.0 ! ! A39 A(1,6,12) 118.9658 -DE/DX = 0.0 ! ! A40 A(1,6,20) 124.4233 -DE/DX = 0.0 ! ! A41 A(5,6,12) 116.6216 -DE/DX = 0.0 ! ! A42 A(12,6,20) 83.3126 -DE/DX = 0.0 ! ! A43 A(16,15,21) 107.4376 -DE/DX = 0.0 ! ! A44 A(16,15,22) 130.7754 -DE/DX = 0.0 ! ! A45 A(21,15,22) 121.7852 -DE/DX = 0.0 ! ! A46 A(2,16,4) 52.694 -DE/DX = 0.0 ! ! A47 A(2,16,9) 45.6725 -DE/DX = 0.0 ! ! A48 A(2,16,10) 73.9603 -DE/DX = 0.0 ! ! A49 A(2,16,15) 81.0009 -DE/DX = 0.0 ! ! A50 A(2,16,17) 90.0856 -DE/DX = 0.0 ! ! A51 A(2,16,19) 118.5691 -DE/DX = 0.0 ! ! A52 A(3,16,10) 49.03 -DE/DX = 0.0 ! ! A53 A(3,16,15) 97.8711 -DE/DX = 0.0 ! ! A54 A(3,16,17) 107.1354 -DE/DX = 0.0 ! ! A55 A(4,16,9) 47.8179 -DE/DX = 0.0 ! ! A56 A(4,16,15) 130.1399 -DE/DX = 0.0 ! ! A57 A(4,16,17) 91.6662 -DE/DX = 0.0 ! ! A58 A(9,16,10) 54.7112 -DE/DX = 0.0 ! ! A59 A(9,16,15) 88.0387 -DE/DX = 0.0 ! ! A60 A(9,16,17) 130.9593 -DE/DX = 0.0 ! ! A61 A(9,16,19) 75.938 -DE/DX = 0.0 ! ! A62 A(10,16,15) 142.7067 -DE/DX = 0.0 ! ! A63 A(10,16,17) 99.8316 -DE/DX = 0.0 ! ! A64 A(10,16,19) 54.6841 -DE/DX = 0.0 ! ! A65 A(15,16,17) 107.4983 -DE/DX = 0.0 ! ! A66 A(15,16,19) 120.0188 -DE/DX = 0.0 ! ! A67 A(17,16,19) 126.6774 -DE/DX = 0.0 ! ! A68 A(1,17,5) 52.6981 -DE/DX = 0.0 ! ! A69 A(1,17,11) 73.9665 -DE/DX = 0.0 ! ! A70 A(1,17,12) 45.6788 -DE/DX = 0.0 ! ! A71 A(1,17,16) 90.0983 -DE/DX = 0.0 ! ! A72 A(1,17,18) 81.0016 -DE/DX = 0.0 ! ! A73 A(1,17,20) 118.5832 -DE/DX = 0.0 ! ! A74 A(5,17,12) 47.8228 -DE/DX = 0.0 ! ! A75 A(5,17,16) 91.6707 -DE/DX = 0.0 ! ! A76 A(5,17,18) 130.1473 -DE/DX = 0.0 ! ! A77 A(6,17,11) 49.0345 -DE/DX = 0.0 ! ! A78 A(6,17,16) 107.147 -DE/DX = 0.0 ! ! A79 A(6,17,18) 97.8767 -DE/DX = 0.0 ! ! A80 A(11,17,12) 54.7167 -DE/DX = 0.0 ! ! A81 A(11,17,16) 99.8298 -DE/DX = 0.0 ! ! A82 A(11,17,18) 142.7191 -DE/DX = 0.0 ! ! A83 A(11,17,20) 54.6959 -DE/DX = 0.0 ! ! A84 A(12,17,16) 130.9754 -DE/DX = 0.0 ! ! A85 A(12,17,18) 88.0454 -DE/DX = 0.0 ! ! A86 A(12,17,20) 75.9438 -DE/DX = 0.0 ! ! A87 A(16,17,18) 107.4957 -DE/DX = 0.0 ! ! A88 A(16,17,20) 126.6681 -DE/DX = 0.0 ! ! A89 A(18,17,20) 120.0167 -DE/DX = 0.0 ! ! A90 A(17,18,21) 107.4379 -DE/DX = 0.0 ! ! A91 A(17,18,23) 130.7719 -DE/DX = 0.0 ! ! A92 A(21,18,23) 121.7884 -DE/DX = 0.0 ! ! A93 A(15,21,18) 109.2839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.009 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.5097 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 45.5474 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.5192 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0006 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -119.9629 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -45.5564 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) 119.9623 -DE/DX = 0.0 ! ! D9 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 35.401 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.978 -DE/DX = 0.0 ! ! D12 D(2,1,6,20) -67.3876 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -159.1357 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -4.5147 -DE/DX = 0.0 ! ! D15 D(7,1,6,20) 98.0757 -DE/DX = 0.0 ! ! D16 D(2,1,17,5) 92.0256 -DE/DX = 0.0 ! ! D17 D(2,1,17,11) 100.2032 -DE/DX = 0.0 ! ! D18 D(2,1,17,12) 156.1889 -DE/DX = 0.0 ! ! D19 D(2,1,17,16) 0.0001 -DE/DX = 0.0 ! ! D20 D(2,1,17,18) -107.7045 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 132.9217 -DE/DX = 0.0 ! ! D22 D(7,1,17,5) -144.5656 -DE/DX = 0.0 ! ! D23 D(7,1,17,11) -136.3879 -DE/DX = 0.0 ! ! D24 D(7,1,17,12) -80.4022 -DE/DX = 0.0 ! ! D25 D(7,1,17,16) 123.409 -DE/DX = 0.0 ! ! D26 D(7,1,17,18) 15.7044 -DE/DX = 0.0 ! ! D27 D(7,1,17,20) -103.6694 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -35.3855 -DE/DX = 0.0 ! ! D29 D(1,2,3,9) 169.9691 -DE/DX = 0.0 ! ! D30 D(1,2,3,19) 67.3818 -DE/DX = 0.0 ! ! D31 D(8,2,3,4) 159.1428 -DE/DX = 0.0 ! ! D32 D(8,2,3,9) 4.4974 -DE/DX = 0.0 ! ! D33 D(8,2,3,19) -98.0898 -DE/DX = 0.0 ! ! D34 D(1,2,16,4) -92.0295 -DE/DX = 0.0 ! ! D35 D(1,2,16,9) -156.1911 -DE/DX = 0.0 ! ! D36 D(1,2,16,10) -100.209 -DE/DX = 0.0 ! ! D37 D(1,2,16,15) 107.7094 -DE/DX = 0.0 ! ! D38 D(1,2,16,17) 0.0001 -DE/DX = 0.0 ! ! D39 D(1,2,16,19) -132.9165 -DE/DX = 0.0 ! ! D40 D(8,2,16,4) 144.565 -DE/DX = 0.0 ! ! D41 D(8,2,16,9) 80.4034 -DE/DX = 0.0 ! ! D42 D(8,2,16,10) 136.3856 -DE/DX = 0.0 ! ! D43 D(8,2,16,15) -15.6961 -DE/DX = 0.0 ! ! D44 D(8,2,16,17) -123.4054 -DE/DX = 0.0 ! ! D45 D(8,2,16,19) 103.678 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) 33.4974 -DE/DX = 0.0 ! ! D47 D(2,3,4,10) 158.6732 -DE/DX = 0.0 ! ! D48 D(2,3,4,13) -86.7143 -DE/DX = 0.0 ! ! D49 D(9,3,4,5) -171.2799 -DE/DX = 0.0 ! ! D50 D(9,3,4,10) -46.1041 -DE/DX = 0.0 ! ! D51 D(9,3,4,13) 68.5084 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 0.0052 -DE/DX = 0.0 ! ! D53 D(3,4,5,11) 124.8178 -DE/DX = 0.0 ! ! D54 D(3,4,5,14) -118.8724 -DE/DX = 0.0 ! ! D55 D(3,4,5,17) 48.6639 -DE/DX = 0.0 ! ! D56 D(3,4,5,20) 66.5731 -DE/DX = 0.0 ! ! D57 D(10,4,5,6) -124.809 -DE/DX = 0.0 ! ! D58 D(10,4,5,11) 0.0035 -DE/DX = 0.0 ! ! D59 D(10,4,5,14) 116.3134 -DE/DX = 0.0 ! ! D60 D(10,4,5,17) -76.1503 -DE/DX = 0.0 ! ! D61 D(10,4,5,20) -58.2411 -DE/DX = 0.0 ! ! D62 D(13,4,5,6) 118.8823 -DE/DX = 0.0 ! ! D63 D(13,4,5,11) -116.3052 -DE/DX = 0.0 ! ! D64 D(13,4,5,14) 0.0046 -DE/DX = 0.0 ! ! D65 D(13,4,5,17) 167.5409 -DE/DX = 0.0 ! ! D66 D(13,4,5,20) -174.5498 -DE/DX = 0.0 ! ! D67 D(16,4,5,6) -48.6627 -DE/DX = 0.0 ! ! D68 D(16,4,5,11) 76.1499 -DE/DX = 0.0 ! ! D69 D(16,4,5,14) -167.5403 -DE/DX = 0.0 ! ! D70 D(16,4,5,17) -0.004 -DE/DX = 0.0 ! ! D71 D(16,4,5,20) 17.9052 -DE/DX = 0.0 ! ! D72 D(19,4,5,6) -66.5711 -DE/DX = 0.0 ! ! D73 D(19,4,5,11) 58.2414 -DE/DX = 0.0 ! ! D74 D(19,4,5,14) 174.5512 -DE/DX = 0.0 ! ! D75 D(19,4,5,17) -17.9125 -DE/DX = 0.0 ! ! D76 D(19,4,5,20) -0.0032 -DE/DX = 0.0 ! ! D77 D(5,4,16,2) 88.8458 -DE/DX = 0.0 ! ! D78 D(5,4,16,9) 149.1727 -DE/DX = 0.0 ! ! D79 D(5,4,16,15) 114.7171 -DE/DX = 0.0 ! ! D80 D(5,4,16,17) 0.0081 -DE/DX = 0.0 ! ! D81 D(13,4,16,2) -57.3071 -DE/DX = 0.0 ! ! D82 D(13,4,16,9) 3.0198 -DE/DX = 0.0 ! ! D83 D(13,4,16,15) -31.4358 -DE/DX = 0.0 ! ! D84 D(13,4,16,17) -146.1448 -DE/DX = 0.0 ! ! D85 D(16,4,19,3) 55.6408 -DE/DX = 0.0 ! ! D86 D(4,5,6,1) -33.5095 -DE/DX = 0.0 ! ! D87 D(4,5,6,12) 171.2909 -DE/DX = 0.0 ! ! D88 D(11,5,6,1) -158.6847 -DE/DX = 0.0 ! ! D89 D(11,5,6,12) 46.1157 -DE/DX = 0.0 ! ! D90 D(14,5,6,1) 86.703 -DE/DX = 0.0 ! ! D91 D(14,5,6,12) -68.4967 -DE/DX = 0.0 ! ! D92 D(4,5,17,1) -88.8423 -DE/DX = 0.0 ! ! D93 D(4,5,17,12) -149.1737 -DE/DX = 0.0 ! ! D94 D(4,5,17,16) 0.0081 -DE/DX = 0.0 ! ! D95 D(4,5,17,18) -114.7047 -DE/DX = 0.0 ! ! D96 D(14,5,17,1) 57.3067 -DE/DX = 0.0 ! ! D97 D(14,5,17,12) -3.0247 -DE/DX = 0.0 ! ! D98 D(14,5,17,16) 146.1571 -DE/DX = 0.0 ! ! D99 D(14,5,17,18) 31.4443 -DE/DX = 0.0 ! ! D100 D(17,6,20,5) 115.4441 -DE/DX = 0.0 ! ! D101 D(21,15,16,2) -81.6912 -DE/DX = 0.0 ! ! D102 D(21,15,16,3) -105.283 -DE/DX = 0.0 ! ! D103 D(21,15,16,4) -102.2643 -DE/DX = 0.0 ! ! D104 D(21,15,16,9) -127.0666 -DE/DX = 0.0 ! ! D105 D(21,15,16,10) -129.6513 -DE/DX = 0.0 ! ! D106 D(21,15,16,17) 5.5379 -DE/DX = 0.0 ! ! D107 D(21,15,16,19) 160.4248 -DE/DX = 0.0 ! ! D108 D(22,15,16,2) 97.818 -DE/DX = 0.0 ! ! D109 D(22,15,16,3) 74.2262 -DE/DX = 0.0 ! ! D110 D(22,15,16,4) 77.2448 -DE/DX = 0.0 ! ! D111 D(22,15,16,9) 52.4426 -DE/DX = 0.0 ! ! D112 D(22,15,16,10) 49.8579 -DE/DX = 0.0 ! ! D113 D(22,15,16,17) -174.9529 -DE/DX = 0.0 ! ! D114 D(22,15,16,19) -20.066 -DE/DX = 0.0 ! ! D115 D(16,15,21,18) -9.1573 -DE/DX = 0.0 ! ! D116 D(22,15,21,18) 171.28 -DE/DX = 0.0 ! ! D117 D(2,16,17,1) 0.0 -DE/DX = 0.0 ! ! D118 D(2,16,17,5) -52.6831 -DE/DX = 0.0 ! ! D119 D(2,16,17,6) -23.7446 -DE/DX = 0.0 ! ! D120 D(2,16,17,11) -73.7388 -DE/DX = 0.0 ! ! D121 D(2,16,17,12) -22.4931 -DE/DX = 0.0 ! ! D122 D(2,16,17,18) 80.5926 -DE/DX = 0.0 ! ! D123 D(2,16,17,20) -126.7089 -DE/DX = 0.0 ! ! D124 D(3,16,17,1) 23.7396 -DE/DX = 0.0 ! ! D125 D(3,16,17,5) -28.9435 -DE/DX = 0.0 ! ! D126 D(3,16,17,6) -0.005 -DE/DX = 0.0 ! ! D127 D(3,16,17,11) -49.9992 -DE/DX = 0.0 ! ! D128 D(3,16,17,12) 1.2466 -DE/DX = 0.0 ! ! D129 D(3,16,17,18) 104.3322 -DE/DX = 0.0 ! ! D130 D(3,16,17,20) -102.9693 -DE/DX = 0.0 ! ! D131 D(4,16,17,1) 52.6786 -DE/DX = 0.0 ! ! D132 D(4,16,17,5) -0.0045 -DE/DX = 0.0 ! ! D133 D(4,16,17,6) 28.9341 -DE/DX = 0.0 ! ! D134 D(4,16,17,11) -21.0602 -DE/DX = 0.0 ! ! D135 D(4,16,17,12) 30.1856 -DE/DX = 0.0 ! ! D136 D(4,16,17,18) 133.2713 -DE/DX = 0.0 ! ! D137 D(4,16,17,20) -74.0302 -DE/DX = 0.0 ! ! D138 D(9,16,17,1) 22.4824 -DE/DX = 0.0 ! ! D139 D(9,16,17,5) -30.2007 -DE/DX = 0.0 ! ! D140 D(9,16,17,6) -1.2621 -DE/DX = 0.0 ! ! D141 D(9,16,17,11) -51.2564 -DE/DX = 0.0 ! ! D142 D(9,16,17,12) -0.0106 -DE/DX = 0.0 ! ! D143 D(9,16,17,18) 103.0751 -DE/DX = 0.0 ! ! D144 D(9,16,17,20) -104.2264 -DE/DX = 0.0 ! ! D145 D(10,16,17,1) 73.73 -DE/DX = 0.0 ! ! D146 D(10,16,17,5) 21.0469 -DE/DX = 0.0 ! ! D147 D(10,16,17,6) 49.9854 -DE/DX = 0.0 ! ! D148 D(10,16,17,11) -0.0088 -DE/DX = 0.0 ! ! D149 D(10,16,17,12) 51.237 -DE/DX = 0.0 ! ! D150 D(10,16,17,18) 154.3226 -DE/DX = 0.0 ! ! D151 D(10,16,17,20) -52.9789 -DE/DX = 0.0 ! ! D152 D(15,16,17,1) -80.5878 -DE/DX = 0.0 ! ! D153 D(15,16,17,5) -133.2709 -DE/DX = 0.0 ! ! D154 D(15,16,17,6) -104.3323 -DE/DX = 0.0 ! ! D155 D(15,16,17,11) -154.3266 -DE/DX = 0.0 ! ! D156 D(15,16,17,12) -103.0808 -DE/DX = 0.0 ! ! D157 D(15,16,17,18) 0.0049 -DE/DX = 0.0 ! ! D158 D(15,16,17,20) 152.7034 -DE/DX = 0.0 ! ! D159 D(19,16,17,1) 126.6829 -DE/DX = 0.0 ! ! D160 D(19,16,17,5) 73.9998 -DE/DX = 0.0 ! ! D161 D(19,16,17,6) 102.9384 -DE/DX = 0.0 ! ! D162 D(19,16,17,11) 52.9441 -DE/DX = 0.0 ! ! D163 D(19,16,17,12) 104.1899 -DE/DX = 0.0 ! ! D164 D(19,16,17,18) -152.7244 -DE/DX = 0.0 ! ! D165 D(19,16,17,20) -0.0259 -DE/DX = 0.0 ! ! D166 D(1,17,18,21) 81.697 -DE/DX = 0.0 ! ! D167 D(1,17,18,23) -97.8096 -DE/DX = 0.0 ! ! D168 D(5,17,18,21) 102.2644 -DE/DX = 0.0 ! ! D169 D(5,17,18,23) -77.2422 -DE/DX = 0.0 ! ! D170 D(6,17,18,21) 105.2887 -DE/DX = 0.0 ! ! D171 D(6,17,18,23) -74.2179 -DE/DX = 0.0 ! ! D172 D(11,17,18,21) 129.6548 -DE/DX = 0.0 ! ! D173 D(11,17,18,23) -49.8518 -DE/DX = 0.0 ! ! D174 D(12,17,18,21) 127.0776 -DE/DX = 0.0 ! ! D175 D(12,17,18,23) -52.4289 -DE/DX = 0.0 ! ! D176 D(16,17,18,21) -5.5463 -DE/DX = 0.0 ! ! D177 D(16,17,18,23) 174.9471 -DE/DX = 0.0 ! ! D178 D(20,17,18,21) -160.4025 -DE/DX = 0.0 ! ! D179 D(20,17,18,23) 20.091 -DE/DX = 0.0 ! ! D180 D(17,18,21,15) 9.1602 -DE/DX = 0.0 ! ! 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THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 41 minutes 54.8 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 17:13:13 2012.