Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64978/Gau-5680.inp -scrdir=/home/scan-user-1/run/64978/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5681. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851606.cx1b/rwf -------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g -------------------------------------------- 1/5=1,10=4,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Endo opt+freq HF ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.3105 -1.36107 0.30902 C 1.31152 1.36012 0.30865 C -0.28027 -0.70029 -1.03491 H 0.165 -1.35753 -1.78536 C -0.27928 0.6991 -1.03544 H 0.16684 1.35486 -1.78669 H 1.16154 2.4466 0.19656 H 1.16008 -2.44754 0.19745 C 2.40334 0.76035 -0.50854 H 2.35346 1.1435 -1.56239 H 3.37979 1.1271 -0.0834 C 2.40243 -0.76227 -0.50877 H 2.35129 -1.14502 -1.5627 H 3.37878 -1.13031 -0.08449 C 0.82983 -0.70299 1.42828 H 0.30522 -1.25113 2.22579 C 0.83005 0.7026 1.42796 H 0.30616 1.25135 2.22553 C -1.46538 -1.13864 -0.24497 O -1.9465 -2.21896 0.05596 O -2.15177 0.0013 0.21901 C -1.46343 1.13983 -0.24548 O -1.94222 2.22113 0.05565 The following ModRedundant input section has been read: B 1 3 D B 2 5 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1848 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.3872 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1025 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.3845 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.8393 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.185 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.3876 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(2,17) 1.3846 calculate D2E/DX2 analytically ! ! R12 R(2,22) 2.8383 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.3994 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.578 calculate D2E/DX2 analytically ! ! R16 R(3,12) 2.7345 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.7206 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.7018 calculate D2E/DX2 analytically ! ! R19 R(3,19) 1.4902 calculate D2E/DX2 analytically ! ! R20 R(4,12) 2.6439 calculate D2E/DX2 analytically ! ! R21 R(5,6) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(5,7) 2.5783 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.7346 calculate D2E/DX2 analytically ! ! R24 R(5,10) 2.7215 calculate D2E/DX2 analytically ! ! R25 R(5,17) 2.7017 calculate D2E/DX2 analytically ! ! R26 R(5,22) 1.4901 calculate D2E/DX2 analytically ! ! R27 R(6,9) 2.6437 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.1264 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.5226 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.1264 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.1008 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.4056 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.1008 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.2203 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.4092 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.4092 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.2203 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 81.2112 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 122.8175 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 50.1765 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 116.1376 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 120.189 calculate D2E/DX2 analytically ! ! A6 A(8,1,19) 85.6453 calculate D2E/DX2 analytically ! ! A7 A(12,1,15) 120.4744 calculate D2E/DX2 analytically ! ! A8 A(12,1,19) 125.3062 calculate D2E/DX2 analytically ! ! A9 A(15,1,19) 77.3544 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 81.2417 calculate D2E/DX2 analytically ! ! A11 A(6,2,17) 122.7995 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 50.1914 calculate D2E/DX2 analytically ! ! A13 A(7,2,9) 116.1457 calculate D2E/DX2 analytically ! ! A14 A(7,2,17) 120.1908 calculate D2E/DX2 analytically ! ! A15 A(7,2,22) 85.6207 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 120.4702 calculate D2E/DX2 analytically ! ! A17 A(9,2,22) 125.3214 calculate D2E/DX2 analytically ! ! A18 A(17,2,22) 77.3494 calculate D2E/DX2 analytically ! ! A19 A(1,3,5) 107.5878 calculate D2E/DX2 analytically ! ! A20 A(1,3,13) 50.6247 calculate D2E/DX2 analytically ! ! A21 A(4,3,5) 126.9471 calculate D2E/DX2 analytically ! ! A22 A(4,3,8) 72.1154 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 51.2528 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 117.2719 calculate D2E/DX2 analytically ! ! A25 A(4,3,19) 120.7527 calculate D2E/DX2 analytically ! ! A26 A(5,3,8) 132.6514 calculate D2E/DX2 analytically ! ! A27 A(5,3,12) 91.2633 calculate D2E/DX2 analytically ! ! A28 A(5,3,13) 99.3644 calculate D2E/DX2 analytically ! ! A29 A(5,3,15) 90.0605 calculate D2E/DX2 analytically ! ! A30 A(5,3,19) 107.153 calculate D2E/DX2 analytically ! ! A31 A(8,3,12) 49.0458 calculate D2E/DX2 analytically ! ! A32 A(8,3,13) 56.0492 calculate D2E/DX2 analytically ! ! A33 A(8,3,15) 48.2375 calculate D2E/DX2 analytically ! ! A34 A(8,3,19) 89.5163 calculate D2E/DX2 analytically ! ! A35 A(12,3,15) 54.6527 calculate D2E/DX2 analytically ! ! A36 A(12,3,19) 132.1865 calculate D2E/DX2 analytically ! ! A37 A(13,3,15) 77.2481 calculate D2E/DX2 analytically ! ! A38 A(13,3,19) 145.4885 calculate D2E/DX2 analytically ! ! A39 A(15,3,19) 80.9777 calculate D2E/DX2 analytically ! ! A40 A(2,5,3) 107.6262 calculate D2E/DX2 analytically ! ! A41 A(2,5,10) 50.6089 calculate D2E/DX2 analytically ! ! A42 A(3,5,6) 126.9291 calculate D2E/DX2 analytically ! ! A43 A(3,5,7) 132.6865 calculate D2E/DX2 analytically ! ! A44 A(3,5,9) 91.3189 calculate D2E/DX2 analytically ! ! A45 A(3,5,10) 99.442 calculate D2E/DX2 analytically ! ! A46 A(3,5,17) 90.0707 calculate D2E/DX2 analytically ! ! A47 A(3,5,22) 107.1574 calculate D2E/DX2 analytically ! ! A48 A(6,5,7) 72.1538 calculate D2E/DX2 analytically ! ! A49 A(6,5,10) 51.2275 calculate D2E/DX2 analytically ! ! A50 A(6,5,17) 117.2949 calculate D2E/DX2 analytically ! ! A51 A(6,5,22) 120.7665 calculate D2E/DX2 analytically ! ! A52 A(7,5,9) 49.0449 calculate D2E/DX2 analytically ! ! A53 A(7,5,10) 56.0298 calculate D2E/DX2 analytically ! ! A54 A(7,5,17) 48.238 calculate D2E/DX2 analytically ! ! A55 A(7,5,22) 89.4444 calculate D2E/DX2 analytically ! ! A56 A(9,5,17) 54.6527 calculate D2E/DX2 analytically ! ! A57 A(9,5,22) 132.1285 calculate D2E/DX2 analytically ! ! A58 A(10,5,17) 77.239 calculate D2E/DX2 analytically ! ! A59 A(10,5,22) 145.3961 calculate D2E/DX2 analytically ! ! A60 A(17,5,22) 80.9403 calculate D2E/DX2 analytically ! ! A61 A(2,9,10) 110.1817 calculate D2E/DX2 analytically ! ! A62 A(2,9,11) 107.2893 calculate D2E/DX2 analytically ! ! A63 A(2,9,12) 113.7169 calculate D2E/DX2 analytically ! ! A64 A(5,9,11) 158.5058 calculate D2E/DX2 analytically ! ! A65 A(5,9,12) 88.6813 calculate D2E/DX2 analytically ! ! A66 A(6,9,10) 55.3692 calculate D2E/DX2 analytically ! ! A67 A(6,9,11) 147.4205 calculate D2E/DX2 analytically ! ! A68 A(6,9,12) 102.9618 calculate D2E/DX2 analytically ! ! A69 A(10,9,11) 106.3654 calculate D2E/DX2 analytically ! ! A70 A(10,9,12) 109.9491 calculate D2E/DX2 analytically ! ! A71 A(11,9,12) 109.0369 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 113.7207 calculate D2E/DX2 analytically ! ! A73 A(1,12,13) 110.179 calculate D2E/DX2 analytically ! ! A74 A(1,12,14) 107.2898 calculate D2E/DX2 analytically ! ! A75 A(3,12,9) 88.7365 calculate D2E/DX2 analytically ! ! A76 A(3,12,14) 158.4761 calculate D2E/DX2 analytically ! ! A77 A(4,12,9) 103.0455 calculate D2E/DX2 analytically ! ! A78 A(4,12,13) 55.34 calculate D2E/DX2 analytically ! ! A79 A(4,12,14) 147.3374 calculate D2E/DX2 analytically ! ! A80 A(9,12,13) 109.9479 calculate D2E/DX2 analytically ! ! A81 A(9,12,14) 109.0363 calculate D2E/DX2 analytically ! ! A82 A(13,12,14) 106.3653 calculate D2E/DX2 analytically ! ! A83 A(1,15,16) 120.9617 calculate D2E/DX2 analytically ! ! A84 A(1,15,17) 118.3645 calculate D2E/DX2 analytically ! ! A85 A(3,15,16) 117.7231 calculate D2E/DX2 analytically ! ! A86 A(3,15,17) 89.9344 calculate D2E/DX2 analytically ! ! A87 A(16,15,17) 119.8813 calculate D2E/DX2 analytically ! ! A88 A(2,17,15) 118.3682 calculate D2E/DX2 analytically ! ! A89 A(2,17,18) 120.9645 calculate D2E/DX2 analytically ! ! A90 A(5,17,15) 89.9343 calculate D2E/DX2 analytically ! ! A91 A(5,17,18) 117.7668 calculate D2E/DX2 analytically ! ! A92 A(15,17,18) 119.8855 calculate D2E/DX2 analytically ! ! A93 A(1,19,20) 105.5445 calculate D2E/DX2 analytically ! ! A94 A(1,19,21) 118.3802 calculate D2E/DX2 analytically ! ! A95 A(3,19,20) 134.8047 calculate D2E/DX2 analytically ! ! A96 A(3,19,21) 108.9015 calculate D2E/DX2 analytically ! ! A97 A(20,19,21) 116.289 calculate D2E/DX2 analytically ! ! A98 A(19,21,22) 107.8851 calculate D2E/DX2 analytically ! ! A99 A(2,22,21) 118.419 calculate D2E/DX2 analytically ! ! A100 A(2,22,23) 105.465 calculate D2E/DX2 analytically ! ! A101 A(5,22,21) 108.9018 calculate D2E/DX2 analytically ! ! A102 A(5,22,23) 134.8039 calculate D2E/DX2 analytically ! ! A103 A(21,22,23) 116.29 calculate D2E/DX2 analytically ! ! D1 D(8,1,12,9) 169.5827 calculate D2E/DX2 analytically ! ! D2 D(8,1,12,13) 45.6304 calculate D2E/DX2 analytically ! ! D3 D(8,1,12,14) -69.7603 calculate D2E/DX2 analytically ! ! D4 D(15,1,12,9) -30.5877 calculate D2E/DX2 analytically ! ! D5 D(15,1,12,13) -154.54 calculate D2E/DX2 analytically ! ! D6 D(15,1,12,14) 90.0693 calculate D2E/DX2 analytically ! ! D7 D(19,1,12,9) 65.4671 calculate D2E/DX2 analytically ! ! D8 D(19,1,12,13) -58.4852 calculate D2E/DX2 analytically ! ! D9 D(19,1,12,14) -173.8759 calculate D2E/DX2 analytically ! ! D10 D(4,1,15,16) 100.3009 calculate D2E/DX2 analytically ! ! D11 D(4,1,15,17) -69.4911 calculate D2E/DX2 analytically ! ! D12 D(8,1,15,16) 0.8134 calculate D2E/DX2 analytically ! ! D13 D(8,1,15,17) -168.9785 calculate D2E/DX2 analytically ! ! D14 D(12,1,15,16) -158.2016 calculate D2E/DX2 analytically ! ! D15 D(12,1,15,17) 32.0065 calculate D2E/DX2 analytically ! ! D16 D(19,1,15,16) 78.0718 calculate D2E/DX2 analytically ! ! D17 D(19,1,15,17) -91.7201 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) 105.6902 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) -122.027 calculate D2E/DX2 analytically ! ! D20 D(8,1,19,20) 23.5078 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,21) 155.7906 calculate D2E/DX2 analytically ! ! D22 D(12,1,19,20) 142.6807 calculate D2E/DX2 analytically ! ! D23 D(12,1,19,21) -85.0365 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,20) -98.7638 calculate D2E/DX2 analytically ! ! D25 D(15,1,19,21) 33.519 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,10) -45.5615 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,11) 69.8304 calculate D2E/DX2 analytically ! ! D28 D(7,2,9,12) -169.5145 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,10) 154.5916 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,11) -90.0166 calculate D2E/DX2 analytically ! ! D31 D(17,2,9,12) 30.6385 calculate D2E/DX2 analytically ! ! D32 D(22,2,9,10) 58.5369 calculate D2E/DX2 analytically ! ! D33 D(22,2,9,11) 173.9288 calculate D2E/DX2 analytically ! ! D34 D(22,2,9,12) -65.4162 calculate D2E/DX2 analytically ! ! D35 D(6,2,17,15) 69.4642 calculate D2E/DX2 analytically ! ! D36 D(6,2,17,18) -100.3964 calculate D2E/DX2 analytically ! ! D37 D(7,2,17,15) 168.9826 calculate D2E/DX2 analytically ! ! D38 D(7,2,17,18) -0.878 calculate D2E/DX2 analytically ! ! D39 D(9,2,17,15) -31.9832 calculate D2E/DX2 analytically ! ! D40 D(9,2,17,18) 158.1562 calculate D2E/DX2 analytically ! ! D41 D(22,2,17,15) 91.7577 calculate D2E/DX2 analytically ! ! D42 D(22,2,17,18) -78.1029 calculate D2E/DX2 analytically ! ! D43 D(6,2,22,21) 121.9981 calculate D2E/DX2 analytically ! ! D44 D(6,2,22,23) -105.7622 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,21) -155.7588 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) -23.5191 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,21) 85.0723 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) -142.688 calculate D2E/DX2 analytically ! ! D49 D(17,2,22,21) -33.4765 calculate D2E/DX2 analytically ! ! D50 D(17,2,22,23) 98.7632 calculate D2E/DX2 analytically ! ! D51 D(12,3,4,1) 30.7114 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) -0.0302 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 99.4923 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,7) -0.394 calculate D2E/DX2 analytically ! ! D55 D(1,3,5,9) 29.0655 calculate D2E/DX2 analytically ! ! D56 D(1,3,5,10) 51.4944 calculate D2E/DX2 analytically ! ! D57 D(1,3,5,17) -25.5784 calculate D2E/DX2 analytically ! ! D58 D(1,3,5,22) -106.115 calculate D2E/DX2 analytically ! ! D59 D(4,3,5,2) -99.5081 calculate D2E/DX2 analytically ! ! D60 D(4,3,5,6) 0.0143 calculate D2E/DX2 analytically ! ! D61 D(4,3,5,7) -99.872 calculate D2E/DX2 analytically ! ! D62 D(4,3,5,9) -70.4124 calculate D2E/DX2 analytically ! ! D63 D(4,3,5,10) -47.9836 calculate D2E/DX2 analytically ! ! D64 D(4,3,5,17) -125.0563 calculate D2E/DX2 analytically ! ! D65 D(4,3,5,22) 154.407 calculate D2E/DX2 analytically ! ! D66 D(8,3,5,2) 0.3019 calculate D2E/DX2 analytically ! ! D67 D(8,3,5,6) 99.8244 calculate D2E/DX2 analytically ! ! D68 D(8,3,5,7) -0.0619 calculate D2E/DX2 analytically ! ! D69 D(8,3,5,9) 29.3976 calculate D2E/DX2 analytically ! ! D70 D(8,3,5,10) 51.8265 calculate D2E/DX2 analytically ! ! D71 D(8,3,5,17) -25.2463 calculate D2E/DX2 analytically ! ! D72 D(8,3,5,22) -105.7829 calculate D2E/DX2 analytically ! ! D73 D(12,3,5,2) -29.113 calculate D2E/DX2 analytically ! ! D74 D(12,3,5,6) 70.4094 calculate D2E/DX2 analytically ! ! D75 D(12,3,5,7) -29.4769 calculate D2E/DX2 analytically ! ! D76 D(12,3,5,9) -0.0173 calculate D2E/DX2 analytically ! ! D77 D(12,3,5,10) 22.4115 calculate D2E/DX2 analytically ! ! D78 D(12,3,5,17) -54.6612 calculate D2E/DX2 analytically ! ! D79 D(12,3,5,22) -135.1979 calculate D2E/DX2 analytically ! ! D80 D(13,3,5,2) -51.5517 calculate D2E/DX2 analytically ! ! D81 D(13,3,5,6) 47.9707 calculate D2E/DX2 analytically ! ! D82 D(13,3,5,7) -51.9156 calculate D2E/DX2 analytically ! ! D83 D(13,3,5,9) -22.456 calculate D2E/DX2 analytically ! ! D84 D(13,3,5,10) -0.0272 calculate D2E/DX2 analytically ! ! D85 D(13,3,5,17) -77.0999 calculate D2E/DX2 analytically ! ! D86 D(13,3,5,22) -157.6366 calculate D2E/DX2 analytically ! ! D87 D(15,3,5,2) 25.5314 calculate D2E/DX2 analytically ! ! D88 D(15,3,5,6) 125.0538 calculate D2E/DX2 analytically ! ! D89 D(15,3,5,7) 25.1675 calculate D2E/DX2 analytically ! ! D90 D(15,3,5,9) 54.6271 calculate D2E/DX2 analytically ! ! D91 D(15,3,5,10) 77.0559 calculate D2E/DX2 analytically ! ! D92 D(15,3,5,17) -0.0168 calculate D2E/DX2 analytically ! ! D93 D(15,3,5,22) -80.5535 calculate D2E/DX2 analytically ! ! D94 D(19,3,5,2) 106.1043 calculate D2E/DX2 analytically ! ! D95 D(19,3,5,6) -154.3732 calculate D2E/DX2 analytically ! ! D96 D(19,3,5,7) 105.7405 calculate D2E/DX2 analytically ! ! D97 D(19,3,5,9) 135.2 calculate D2E/DX2 analytically ! ! D98 D(19,3,5,10) 157.6289 calculate D2E/DX2 analytically ! ! D99 D(19,3,5,17) 80.5561 calculate D2E/DX2 analytically ! ! D100 D(19,3,5,22) 0.0194 calculate D2E/DX2 analytically ! ! D101 D(5,3,12,9) 0.0311 calculate D2E/DX2 analytically ! ! D102 D(5,3,12,14) 146.4701 calculate D2E/DX2 analytically ! ! D103 D(8,3,12,9) -151.395 calculate D2E/DX2 analytically ! ! D104 D(8,3,12,14) -4.956 calculate D2E/DX2 analytically ! ! D105 D(15,3,12,9) -89.1469 calculate D2E/DX2 analytically ! ! D106 D(15,3,12,14) 57.2921 calculate D2E/DX2 analytically ! ! D107 D(19,3,12,9) -114.6843 calculate D2E/DX2 analytically ! ! D108 D(19,3,12,14) 31.7547 calculate D2E/DX2 analytically ! ! D109 D(4,3,15,16) -103.1653 calculate D2E/DX2 analytically ! ! D110 D(4,3,15,17) 132.6258 calculate D2E/DX2 analytically ! ! D111 D(5,3,15,16) 124.2412 calculate D2E/DX2 analytically ! ! D112 D(5,3,15,17) 0.0323 calculate D2E/DX2 analytically ! ! D113 D(8,3,15,16) -80.6116 calculate D2E/DX2 analytically ! ! D114 D(8,3,15,17) 155.1795 calculate D2E/DX2 analytically ! ! D115 D(12,3,15,16) -144.2529 calculate D2E/DX2 analytically ! ! D116 D(12,3,15,17) 91.5382 calculate D2E/DX2 analytically ! ! D117 D(13,3,15,16) -136.1692 calculate D2E/DX2 analytically ! ! D118 D(13,3,15,17) 99.6219 calculate D2E/DX2 analytically ! ! D119 D(19,3,15,16) 16.8766 calculate D2E/DX2 analytically ! ! D120 D(19,3,15,17) -107.3323 calculate D2E/DX2 analytically ! ! D121 D(4,3,19,20) 22.6193 calculate D2E/DX2 analytically ! ! D122 D(4,3,19,21) -156.523 calculate D2E/DX2 analytically ! ! D123 D(5,3,19,20) 178.9157 calculate D2E/DX2 analytically ! ! D124 D(5,3,19,21) -0.2265 calculate D2E/DX2 analytically ! ! D125 D(8,3,19,20) -46.1338 calculate D2E/DX2 analytically ! ! D126 D(8,3,19,21) 134.7239 calculate D2E/DX2 analytically ! ! D127 D(12,3,19,20) -72.9722 calculate D2E/DX2 analytically ! ! D128 D(12,3,19,21) 107.8856 calculate D2E/DX2 analytically ! ! D129 D(13,3,19,20) -42.5408 calculate D2E/DX2 analytically ! ! D130 D(13,3,19,21) 138.3169 calculate D2E/DX2 analytically ! ! D131 D(15,3,19,20) -93.8292 calculate D2E/DX2 analytically ! ! D132 D(15,3,19,21) 87.0286 calculate D2E/DX2 analytically ! ! D133 D(9,5,6,2) -30.6976 calculate D2E/DX2 analytically ! ! D134 D(3,5,9,11) -146.272 calculate D2E/DX2 analytically ! ! D135 D(3,5,9,12) 0.0311 calculate D2E/DX2 analytically ! ! D136 D(7,5,9,11) 5.1282 calculate D2E/DX2 analytically ! ! D137 D(7,5,9,12) 151.4313 calculate D2E/DX2 analytically ! ! D138 D(17,5,9,11) -57.1209 calculate D2E/DX2 analytically ! ! D139 D(17,5,9,12) 89.1822 calculate D2E/DX2 analytically ! ! D140 D(22,5,9,11) -31.5199 calculate D2E/DX2 analytically ! ! D141 D(22,5,9,12) 114.7832 calculate D2E/DX2 analytically ! ! D142 D(3,5,17,15) 0.0323 calculate D2E/DX2 analytically ! ! D143 D(3,5,17,18) -124.197 calculate D2E/DX2 analytically ! ! D144 D(6,5,17,15) -132.5573 calculate D2E/DX2 analytically ! ! D145 D(6,5,17,18) 103.2134 calculate D2E/DX2 analytically ! ! D146 D(7,5,17,15) -155.1744 calculate D2E/DX2 analytically ! ! D147 D(7,5,17,18) 80.5963 calculate D2E/DX2 analytically ! ! D148 D(9,5,17,15) -91.5345 calculate D2E/DX2 analytically ! ! D149 D(9,5,17,18) 144.2361 calculate D2E/DX2 analytically ! ! D150 D(10,5,17,15) -99.6349 calculate D2E/DX2 analytically ! ! D151 D(10,5,17,18) 136.1358 calculate D2E/DX2 analytically ! ! D152 D(22,5,17,15) 107.4015 calculate D2E/DX2 analytically ! ! D153 D(22,5,17,18) -16.8278 calculate D2E/DX2 analytically ! ! D154 D(3,5,22,21) 0.1937 calculate D2E/DX2 analytically ! ! D155 D(3,5,22,23) -178.9891 calculate D2E/DX2 analytically ! ! D156 D(6,5,22,21) 156.4853 calculate D2E/DX2 analytically ! ! D157 D(6,5,22,23) -22.6976 calculate D2E/DX2 analytically ! ! D158 D(7,5,22,21) -134.7655 calculate D2E/DX2 analytically ! ! D159 D(7,5,22,23) 46.0517 calculate D2E/DX2 analytically ! ! D160 D(9,5,22,21) -107.9696 calculate D2E/DX2 analytically ! ! D161 D(9,5,22,23) 72.8476 calculate D2E/DX2 analytically ! ! D162 D(10,5,22,21) -138.3795 calculate D2E/DX2 analytically ! ! D163 D(10,5,22,23) 42.4377 calculate D2E/DX2 analytically ! ! D164 D(17,5,22,21) -87.0596 calculate D2E/DX2 analytically ! ! D165 D(17,5,22,23) 93.7575 calculate D2E/DX2 analytically ! ! D166 D(2,9,12,1) -0.0416 calculate D2E/DX2 analytically ! ! D167 D(2,9,12,3) 47.8976 calculate D2E/DX2 analytically ! ! D168 D(2,9,12,4) 66.5111 calculate D2E/DX2 analytically ! ! D169 D(2,9,12,13) 124.0357 calculate D2E/DX2 analytically ! ! D170 D(2,9,12,14) -119.7127 calculate D2E/DX2 analytically ! ! D171 D(5,9,12,1) -47.9552 calculate D2E/DX2 analytically ! ! D172 D(5,9,12,3) -0.0159 calculate D2E/DX2 analytically ! ! D173 D(5,9,12,4) 18.5975 calculate D2E/DX2 analytically ! ! D174 D(5,9,12,13) 76.1222 calculate D2E/DX2 analytically ! ! D175 D(5,9,12,14) -167.6262 calculate D2E/DX2 analytically ! ! D176 D(6,9,12,1) -66.5884 calculate D2E/DX2 analytically ! ! D177 D(6,9,12,3) -18.6492 calculate D2E/DX2 analytically ! ! D178 D(6,9,12,4) -0.0357 calculate D2E/DX2 analytically ! ! D179 D(6,9,12,13) 57.4889 calculate D2E/DX2 analytically ! ! D180 D(6,9,12,14) 173.7405 calculate D2E/DX2 analytically ! ! D181 D(10,9,12,1) -124.1206 calculate D2E/DX2 analytically ! ! D182 D(10,9,12,3) -76.1813 calculate D2E/DX2 analytically ! ! D183 D(10,9,12,4) -57.5679 calculate D2E/DX2 analytically ! ! D184 D(10,9,12,13) -0.0432 calculate D2E/DX2 analytically ! ! D185 D(10,9,12,14) 116.2083 calculate D2E/DX2 analytically ! ! D186 D(11,9,12,1) 119.6268 calculate D2E/DX2 analytically ! ! D187 D(11,9,12,3) 167.566 calculate D2E/DX2 analytically ! ! D188 D(11,9,12,4) -173.8205 calculate D2E/DX2 analytically ! ! D189 D(11,9,12,13) -116.2959 calculate D2E/DX2 analytically ! ! D190 D(11,9,12,14) -0.0443 calculate D2E/DX2 analytically ! ! D191 D(1,15,17,2) -0.0303 calculate D2E/DX2 analytically ! ! D192 D(1,15,17,5) 47.4859 calculate D2E/DX2 analytically ! ! D193 D(1,15,17,18) 169.943 calculate D2E/DX2 analytically ! ! D194 D(3,15,17,2) -47.5329 calculate D2E/DX2 analytically ! ! D195 D(3,15,17,5) -0.0167 calculate D2E/DX2 analytically ! ! D196 D(3,15,17,18) 122.4404 calculate D2E/DX2 analytically ! ! D197 D(16,15,17,2) -169.9358 calculate D2E/DX2 analytically ! ! D198 D(16,15,17,5) -122.4196 calculate D2E/DX2 analytically ! ! D199 D(16,15,17,18) 0.0375 calculate D2E/DX2 analytically ! ! D200 D(1,19,21,22) 53.6809 calculate D2E/DX2 analytically ! ! D201 D(3,19,21,22) 0.3471 calculate D2E/DX2 analytically ! ! D202 D(20,19,21,22) -178.9741 calculate D2E/DX2 analytically ! ! D203 D(19,21,22,2) -53.7177 calculate D2E/DX2 analytically ! ! D204 D(19,21,22,5) -0.335 calculate D2E/DX2 analytically ! ! D205 D(19,21,22,23) 179.0183 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310499 -1.361074 0.309016 2 6 0 1.311517 1.360117 0.308645 3 6 0 -0.280274 -0.700289 -1.034910 4 1 0 0.165003 -1.357528 -1.785361 5 6 0 -0.279284 0.699103 -1.035445 6 1 0 0.166839 1.354862 -1.786686 7 1 0 1.161542 2.446596 0.196562 8 1 0 1.160077 -2.447543 0.197446 9 6 0 2.403340 0.760349 -0.508543 10 1 0 2.353455 1.143498 -1.562390 11 1 0 3.379790 1.127096 -0.083399 12 6 0 2.402427 -0.762273 -0.508771 13 1 0 2.351287 -1.145025 -1.562703 14 1 0 3.378775 -1.130308 -0.084488 15 6 0 0.829832 -0.702987 1.428284 16 1 0 0.305224 -1.251130 2.225792 17 6 0 0.830053 0.702596 1.427960 18 1 0 0.306157 1.251346 2.225532 19 6 0 -1.465377 -1.138639 -0.244968 20 8 0 -1.946503 -2.218961 0.055960 21 8 0 -2.151768 0.001300 0.219012 22 6 0 -1.463431 1.139828 -0.245481 23 8 0 -1.942224 2.221132 0.055649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721191 0.000000 3 C 2.184796 2.929883 0.000000 4 H 2.387172 3.617313 1.092434 0.000000 5 C 2.929047 2.184986 1.399392 2.233718 0.000000 6 H 3.616107 2.387620 2.233545 2.712391 1.092432 7 H 3.812241 1.102493 3.673995 4.403688 2.578285 8 H 1.102492 3.812292 2.578024 2.471807 3.673304 9 C 2.522526 1.489831 3.100373 3.335539 2.734565 10 H 3.295876 2.152517 3.257962 3.330791 2.721484 11 H 3.259899 2.117959 4.200093 4.405098 3.805048 12 C 1.489847 2.522458 2.734511 2.643875 3.099126 13 H 2.152498 3.295270 2.720564 2.207843 3.255566 14 H 2.117986 3.260418 3.804847 3.643203 4.199102 15 C 1.384514 2.396249 2.701790 3.346332 3.044003 16 H 2.167186 3.392151 3.358335 4.015013 3.844571 17 C 2.396163 1.384560 3.044116 3.874511 2.701667 18 H 3.392119 2.167265 3.844901 4.786795 3.358822 19 C 2.839342 3.776428 1.490177 2.253633 2.325718 20 O 3.377583 4.846477 2.504532 2.931039 3.533537 21 O 3.721754 3.721392 2.359457 3.351321 2.359404 22 C 3.775800 2.838295 2.325745 3.355565 1.490129 23 O 4.845266 3.375231 3.533567 4.542745 2.504482 6 7 8 9 10 6 H 0.000000 7 H 2.472770 0.000000 8 H 4.402452 4.894139 0.000000 9 C 2.643678 2.209675 3.512078 0.000000 10 H 2.208228 2.492515 4.173338 1.122446 0.000000 11 H 3.643641 2.596167 4.217113 1.126368 1.800291 12 C 3.333644 3.511998 2.209595 1.522622 2.178181 13 H 3.327374 4.172559 2.492721 2.178167 2.288524 14 H 4.403417 4.217743 2.595615 2.169304 2.899253 15 C 3.874317 3.398094 2.160440 2.892850 3.830805 16 H 4.786473 4.303979 2.505267 3.990580 4.927455 17 C 3.346528 2.160500 3.398008 2.495719 3.384869 18 H 4.015970 2.505399 4.303962 3.480578 4.307135 19 C 3.355379 4.466493 2.966811 4.317708 4.639744 20 O 4.542441 5.607774 3.118190 5.302460 5.693402 21 O 3.351252 4.118009 4.118934 4.674880 4.977454 22 C 2.253738 2.965388 4.466342 3.894242 4.037683 23 O 2.931342 3.115133 5.607219 4.619104 4.715104 11 12 13 14 15 11 H 0.000000 12 C 2.169307 0.000000 13 H 2.899775 1.122447 0.000000 14 H 2.257404 1.126375 1.800297 0.000000 15 C 3.483773 2.495747 3.384705 2.994694 0.000000 16 H 4.521203 3.480672 4.307009 3.846909 1.100769 17 C 2.994255 2.892945 3.830394 3.484684 1.405583 18 H 3.846274 3.990667 4.927055 4.522107 2.174686 19 C 5.351196 3.895016 4.037746 4.846817 2.873595 20 O 6.291654 4.621045 4.716398 5.437231 3.448113 21 O 5.653053 4.674762 4.976552 5.653278 3.293675 22 C 4.845949 4.316499 4.637640 5.350364 3.384747 23 O 5.435079 5.300497 5.690722 6.290057 4.256629 16 17 18 19 20 16 H 0.000000 17 C 2.174633 0.000000 18 H 2.502476 1.100779 0.000000 19 C 3.041765 3.384942 3.867005 0.000000 20 O 3.273399 4.257598 4.671675 1.220301 0.000000 21 O 3.410653 3.293118 3.410298 1.409209 2.235683 22 C 3.866783 2.872568 3.041346 2.278468 3.406712 23 O 4.670883 3.445970 3.271711 3.406731 4.440095 21 22 23 21 O 0.000000 22 C 1.409187 0.000000 23 O 2.235677 1.220303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310499 -1.361074 0.309016 2 6 0 1.311517 1.360117 0.308645 3 6 0 -0.280274 -0.700289 -1.034910 4 1 0 0.165003 -1.357528 -1.785361 5 6 0 -0.279284 0.699103 -1.035445 6 1 0 0.166839 1.354862 -1.786686 7 1 0 1.161542 2.446596 0.196562 8 1 0 1.160077 -2.447543 0.197446 9 6 0 2.403340 0.760349 -0.508543 10 1 0 2.353455 1.143498 -1.562390 11 1 0 3.379790 1.127096 -0.083399 12 6 0 2.402427 -0.762273 -0.508771 13 1 0 2.351287 -1.145025 -1.562703 14 1 0 3.378775 -1.130308 -0.084488 15 6 0 0.829832 -0.702987 1.428284 16 1 0 0.305224 -1.251130 2.225792 17 6 0 0.830053 0.702596 1.427960 18 1 0 0.306157 1.251346 2.225532 19 6 0 -1.465377 -1.138639 -0.244968 20 8 0 -1.946503 -2.218961 0.055960 21 8 0 -2.151768 0.001300 0.219012 22 6 0 -1.463431 1.139828 -0.245481 23 8 0 -1.942224 2.221132 0.055649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582430 0.8601965 0.6515507 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9103898246 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.589011730 A.U. after 16 cycles Convg = 0.4701D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.05D-01 8.77D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.38D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.84D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.94D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.25D-08 1.12D-05. 29 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 8.57D-11 1.07D-06. Inverted reduced A of dimension 359 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51797 -20.45998 -20.45949 -11.34863 -11.34765 Alpha occ. eigenvalues -- -11.23799 -11.23719 -11.23472 -11.23438 -11.21414 Alpha occ. eigenvalues -- -11.21369 -11.20518 -11.20476 -1.48700 -1.40881 Alpha occ. eigenvalues -- -1.35574 -1.19191 -1.11243 -1.05601 -1.05348 Alpha occ. eigenvalues -- -0.93265 -0.87660 -0.85316 -0.82114 -0.79279 Alpha occ. eigenvalues -- -0.73329 -0.68736 -0.68694 -0.67853 -0.64913 Alpha occ. eigenvalues -- -0.64466 -0.62791 -0.61755 -0.61088 -0.60294 Alpha occ. eigenvalues -- -0.58499 -0.56837 -0.54473 -0.52339 -0.51715 Alpha occ. eigenvalues -- -0.50674 -0.48782 -0.46563 -0.44276 -0.42788 Alpha occ. eigenvalues -- -0.35529 -0.32927 Alpha virt. eigenvalues -- 0.07150 0.08185 0.17666 0.20271 0.23095 Alpha virt. eigenvalues -- 0.25009 0.26432 0.26733 0.30623 0.30977 Alpha virt. eigenvalues -- 0.32131 0.32297 0.34655 0.35566 0.36791 Alpha virt. eigenvalues -- 0.38037 0.40483 0.40982 0.41115 0.45983 Alpha virt. eigenvalues -- 0.47607 0.48144 0.53902 0.55898 0.65158 Alpha virt. eigenvalues -- 0.66325 0.68179 0.70226 0.85551 0.86798 Alpha virt. eigenvalues -- 0.87427 0.91450 0.93326 0.93546 0.95844 Alpha virt. eigenvalues -- 0.98010 0.99115 1.00114 1.03013 1.03666 Alpha virt. eigenvalues -- 1.05362 1.06314 1.09106 1.10259 1.12526 Alpha virt. eigenvalues -- 1.14900 1.16352 1.16951 1.19806 1.21918 Alpha virt. eigenvalues -- 1.25550 1.25763 1.25892 1.27179 1.27935 Alpha virt. eigenvalues -- 1.29482 1.32110 1.33509 1.34845 1.34924 Alpha virt. eigenvalues -- 1.36666 1.36995 1.45188 1.47931 1.50011 Alpha virt. eigenvalues -- 1.61702 1.65141 1.70020 1.72670 1.74977 Alpha virt. eigenvalues -- 1.83525 1.86700 1.91916 1.92163 1.94250 Alpha virt. eigenvalues -- 1.94499 2.00975 2.04203 2.05161 2.07928 Alpha virt. eigenvalues -- 2.13581 2.14416 2.45452 2.46307 2.53067 Alpha virt. eigenvalues -- 2.63935 3.21840 3.57511 3.67740 3.93161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.493035 -0.039727 0.064512 -0.012815 -0.024625 0.001055 2 C -0.039727 5.493064 -0.024562 0.001053 0.064518 -0.012796 3 C 0.064512 -0.024562 6.010465 0.383995 0.202661 -0.021878 4 H -0.012815 0.001053 0.383995 0.374049 -0.021856 -0.000282 5 C -0.024625 0.064518 0.202661 -0.021856 6.010627 0.384013 6 H 0.001055 -0.012796 -0.021878 -0.000282 0.384013 0.374038 7 H 0.000003 0.393283 0.000586 -0.000010 -0.012836 -0.000230 8 H 0.393321 0.000003 -0.012831 -0.000231 0.000587 -0.000010 9 C -0.068071 0.252241 -0.004952 -0.000335 -0.041319 -0.001509 10 H 0.003640 -0.048548 0.001321 -0.000227 -0.004967 0.003417 11 H 0.003767 -0.051785 -0.000006 0.000012 0.001868 0.000009 12 C 0.252246 -0.068071 -0.041335 -0.001513 -0.005004 -0.000338 13 H -0.048559 0.003640 -0.004982 0.003422 0.001328 -0.000228 14 H -0.051760 0.003768 0.001866 0.000008 -0.000005 0.000012 15 C 0.423734 -0.107372 -0.025904 0.000132 -0.035456 0.000088 16 H -0.032031 0.002170 0.000905 -0.000006 -0.000094 0.000000 17 C -0.107377 0.423716 -0.035441 0.000088 -0.025881 0.000132 18 H 0.002169 -0.032010 -0.000093 0.000000 0.000906 -0.000006 19 C -0.014344 0.001639 0.101918 -0.020541 -0.064053 0.001930 20 O -0.001145 0.000002 -0.072756 -0.000707 0.002786 -0.000002 21 O -0.000183 -0.000184 -0.094319 0.001020 -0.094343 0.001019 22 C 0.001644 -0.014396 -0.064043 0.001927 0.101881 -0.020530 23 O 0.000002 -0.001155 0.002786 -0.000002 -0.072780 -0.000708 7 8 9 10 11 12 1 C 0.000003 0.393321 -0.068071 0.003640 0.003767 0.252246 2 C 0.393283 0.000003 0.252241 -0.048548 -0.051785 -0.068071 3 C 0.000586 -0.012831 -0.004952 0.001321 -0.000006 -0.041335 4 H -0.000010 -0.000231 -0.000335 -0.000227 0.000012 -0.001513 5 C -0.012836 0.000587 -0.041319 -0.004967 0.001868 -0.005004 6 H -0.000230 -0.000010 -0.001509 0.003417 0.000009 -0.000338 7 H 0.409617 0.000001 -0.033757 -0.001278 -0.001316 0.002373 8 H 0.000001 0.409695 0.002373 -0.000052 -0.000019 -0.033782 9 C -0.033757 0.002373 5.487293 0.389685 0.398028 0.208822 10 H -0.001278 -0.000052 0.389685 0.506423 -0.023288 -0.042294 11 H -0.001316 -0.000019 0.398028 -0.023288 0.478141 -0.044384 12 C 0.002373 -0.033782 0.208822 -0.042294 -0.044384 5.487365 13 H -0.000052 -0.001276 -0.042306 -0.006091 0.002226 0.389675 14 H -0.000019 -0.001318 -0.044370 0.002222 -0.006947 0.398026 15 C 0.002795 -0.031516 0.012097 -0.000444 0.000031 -0.105450 16 H -0.000026 -0.001513 0.000026 0.000001 -0.000003 0.001609 17 C -0.031509 0.002796 -0.105480 0.004173 -0.000854 0.012091 18 H -0.001512 -0.000026 0.001608 -0.000021 -0.000029 0.000026 19 C -0.000043 0.001455 0.000017 -0.000003 0.000002 0.000235 20 O 0.000000 0.001274 0.000000 0.000000 0.000000 0.000006 21 O 0.000019 0.000018 -0.000009 0.000000 0.000000 -0.000009 22 C 0.001463 -0.000043 0.000236 0.000086 -0.000019 0.000017 23 O 0.001290 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.048559 -0.051760 0.423734 -0.032031 -0.107377 0.002169 2 C 0.003640 0.003768 -0.107372 0.002170 0.423716 -0.032010 3 C -0.004982 0.001866 -0.025904 0.000905 -0.035441 -0.000093 4 H 0.003422 0.000008 0.000132 -0.000006 0.000088 0.000000 5 C 0.001328 -0.000005 -0.035456 -0.000094 -0.025881 0.000906 6 H -0.000228 0.000012 0.000088 0.000000 0.000132 -0.000006 7 H -0.000052 -0.000019 0.002795 -0.000026 -0.031509 -0.001512 8 H -0.001276 -0.001318 -0.031516 -0.001513 0.002796 -0.000026 9 C -0.042306 -0.044370 0.012097 0.000026 -0.105480 0.001608 10 H -0.006091 0.002222 -0.000444 0.000001 0.004173 -0.000021 11 H 0.002226 -0.006947 0.000031 -0.000003 -0.000854 -0.000029 12 C 0.389675 0.398026 -0.105450 0.001609 0.012091 0.000026 13 H 0.506473 -0.023288 0.004172 -0.000021 -0.000444 0.000001 14 H -0.023288 0.478098 -0.000847 -0.000029 0.000029 -0.000003 15 C 0.004172 -0.000847 5.301644 0.395920 0.436091 -0.029375 16 H -0.000021 -0.000029 0.395920 0.392511 -0.029391 -0.001215 17 C -0.000444 0.000029 0.436091 -0.029391 5.301894 0.395900 18 H 0.000001 -0.000003 -0.029375 -0.001215 0.395900 0.392429 19 C 0.000086 -0.000019 -0.020075 0.000521 0.003063 0.000038 20 O 0.000000 0.000000 -0.001363 0.000214 0.000104 0.000001 21 O 0.000000 0.000000 0.001077 -0.000109 0.001081 -0.000110 22 C -0.000003 0.000002 0.003067 0.000038 -0.020139 0.000520 23 O 0.000000 0.000000 0.000104 0.000001 -0.001372 0.000215 19 20 21 22 23 1 C -0.014344 -0.001145 -0.000183 0.001644 0.000002 2 C 0.001639 0.000002 -0.000184 -0.014396 -0.001155 3 C 0.101918 -0.072756 -0.094319 -0.064043 0.002786 4 H -0.020541 -0.000707 0.001020 0.001927 -0.000002 5 C -0.064053 0.002786 -0.094343 0.101881 -0.072780 6 H 0.001930 -0.000002 0.001019 -0.020530 -0.000708 7 H -0.000043 0.000000 0.000019 0.001463 0.001290 8 H 0.001455 0.001274 0.000018 -0.000043 0.000000 9 C 0.000017 0.000000 -0.000009 0.000236 0.000006 10 H -0.000003 0.000000 0.000000 0.000086 0.000000 11 H 0.000002 0.000000 0.000000 -0.000019 0.000000 12 C 0.000235 0.000006 -0.000009 0.000017 0.000000 13 H 0.000086 0.000000 0.000000 -0.000003 0.000000 14 H -0.000019 0.000000 0.000000 0.000002 0.000000 15 C -0.020075 -0.001363 0.001077 0.003067 0.000104 16 H 0.000521 0.000214 -0.000109 0.000038 0.000001 17 C 0.003063 0.000104 0.001081 -0.020139 -0.001372 18 H 0.000038 0.000001 -0.000110 0.000520 0.000215 19 C 4.457936 0.564468 0.202281 -0.092893 -0.000916 20 O 0.564468 8.153220 -0.052619 -0.000916 -0.000002 21 O 0.202281 -0.052619 8.565884 0.202282 -0.052619 22 C -0.092893 -0.000916 0.202282 4.457950 0.564472 23 O -0.000916 -0.000002 -0.052619 0.564472 8.153323 Mulliken atomic charges: 1 1 C -0.238493 2 C -0.238489 3 C -0.367914 4 H 0.292819 5 C -0.367954 6 H 0.292802 7 H 0.271158 8 H 0.271091 9 C -0.410323 10 H 0.216244 11 H 0.244567 12 C -0.410313 13 H 0.216227 14 H 0.244576 15 C -0.223150 16 H 0.270523 17 C -0.223269 18 H 0.270587 19 C 0.877298 20 O -0.592564 21 O -0.680178 22 C 0.877399 23 O -0.592646 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032598 2 C 0.032669 3 C -0.075095 5 C -0.075151 9 C 0.050487 12 C 0.050490 15 C 0.047373 17 C 0.047319 19 C 0.877298 20 O -0.592564 21 O -0.680178 22 C 0.877399 23 O -0.592646 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.302631 2 C -0.302200 3 C -0.483152 4 H 0.603583 5 C -0.483303 6 H 0.603542 7 H 0.577112 8 H 0.577209 9 C -1.321126 10 H 0.437654 11 H 0.649014 12 C -1.320665 13 H 0.437376 14 H 0.649172 15 C -0.548735 16 H 0.579808 17 C -0.549117 18 H 0.580082 19 C -0.211655 20 O 0.235886 21 O -0.432252 22 C -0.210723 23 O 0.235121 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274579 2 C 0.274912 3 C 0.120431 4 H 0.000000 5 C 0.120239 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.234458 10 H 0.000000 11 H 0.000000 12 C -0.234117 13 H 0.000000 14 H 0.000000 15 C 0.031073 16 H 0.000000 17 C 0.030965 18 H 0.000000 19 C -0.211655 20 O 0.235886 21 O -0.432252 22 C -0.210723 23 O 0.235121 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1904.8227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4854 Y= -0.0058 Z= -2.2175 Tot= 7.8070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7450 YY= -84.8696 ZZ= -71.5123 XY= -0.0027 XZ= 0.4196 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3694 YY= -3.4940 ZZ= 9.8633 XY= -0.0027 XZ= 0.4196 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.8427 YYY= -0.0667 ZZZ= 1.9198 XYY= 33.8419 XXY= 0.0472 XXZ= -12.5760 XZZ= -10.3125 YZZ= 0.0098 YYZ= -3.9701 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1317.2086 YYYY= -852.8339 ZZZZ= -360.1095 XXXY= -0.1628 XXXZ= 6.8547 YYYX= 0.0437 YYYZ= 0.0131 ZZZX= -25.3628 ZZZY= 0.0051 XXYY= -410.0368 XXZZ= -286.1133 YYZZ= -177.2267 XXYZ= 0.0001 YYXZ= 0.3084 ZZXY= 0.0225 N-N= 8.179103898246D+02 E-N=-3.052394100245D+03 KE= 6.036966928828D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.996 0.033 119.863 0.362 0.004 89.390 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 -0.027409463 -0.017086726 0.002676567 2 6 -0.027447484 0.017029193 0.002661546 3 6 0.004870062 -0.000473148 -0.004483838 4 1 -0.012434811 0.012698470 0.011253960 5 6 0.004853200 0.000479327 -0.004554699 6 1 -0.012443934 -0.012637750 0.011294993 7 1 0.003185471 -0.019202640 0.006088084 8 1 0.003200138 0.019198243 0.006077719 9 6 0.031610669 0.027362971 -0.021405409 10 1 0.003529473 -0.005865012 0.024653593 11 1 -0.022027570 -0.006622871 -0.010122140 12 6 0.031563837 -0.027396474 -0.021448542 13 1 0.003559941 0.005849262 0.024650970 14 1 -0.022034064 0.006655105 -0.010108700 15 6 0.000229406 0.005359303 0.017195871 16 1 0.007754604 0.009740106 -0.016771322 17 6 0.000376516 -0.005311048 0.017246712 18 1 0.007706007 -0.009758106 -0.016804250 19 6 -0.046317280 -0.040082777 0.022088047 20 8 0.034150829 0.030724784 -0.021047034 21 8 0.045698738 -0.000054726 -0.020173458 22 6 -0.046222896 0.040178547 0.022123736 23 8 0.034048610 -0.030784031 -0.021092406 ------------------------------------------------------------------- Cartesian Forces: Max 0.046317280 RMS 0.020321935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045855191 RMS 0.005737431 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 --- -0.02429 0.00036 0.00131 0.00310 0.00340 Eigenvalues --- 0.00350 0.00604 0.00631 0.00780 0.00964 Eigenvalues --- 0.01024 0.01035 0.01242 0.01307 0.01412 Eigenvalues --- 0.01503 0.01763 0.01959 0.02103 0.02160 Eigenvalues --- 0.02254 0.02493 0.02562 0.02765 0.02778 Eigenvalues --- 0.03735 0.03803 0.04055 0.04196 0.04294 Eigenvalues --- 0.05587 0.05598 0.07337 0.07432 0.07873 Eigenvalues --- 0.07904 0.09108 0.09918 0.10175 0.10455 Eigenvalues --- 0.11799 0.14517 0.15938 0.17876 0.19513 Eigenvalues --- 0.22005 0.23425 0.23956 0.24248 0.24923 Eigenvalues --- 0.25795 0.25854 0.27753 0.28014 0.28409 Eigenvalues --- 0.28904 0.30741 0.31412 0.33883 0.34040 Eigenvalues --- 0.44684 0.83881 0.85272 Eigenvectors required to have negative eigenvalues: R7 R1 R22 R15 R6 1 0.31117 0.31115 0.21765 0.21752 0.17778 R12 R2 R8 D39 D15 1 0.17764 0.14112 0.14112 0.12490 -0.12486 RFO step: Lambda0=6.774412436D-04 Lambda=-3.48081655D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.01590082 RMS(Int)= 0.00039947 Iteration 2 RMS(Cart)= 0.00038033 RMS(Int)= 0.00015459 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12867 0.00091 0.00000 0.05202 0.05194 4.18061 R2 4.51110 -0.00331 0.00000 0.02385 0.02417 4.53527 R3 2.08341 -0.01440 0.00000 -0.04329 -0.04336 2.04004 R4 2.81540 0.00851 0.00000 0.03308 0.03311 2.84851 R5 2.61635 -0.00042 0.00000 -0.02083 -0.02106 2.59529 R6 5.36558 -0.00666 0.00000 -0.00641 -0.00650 5.35907 R7 4.12903 0.00090 0.00000 0.05194 0.05186 4.18089 R8 4.51195 -0.00331 0.00000 0.02375 0.02407 4.53602 R9 2.08341 -0.01440 0.00000 -0.04329 -0.04336 2.04005 R10 2.81537 0.00852 0.00000 0.03306 0.03309 2.84846 R11 2.61644 -0.00045 0.00000 -0.02091 -0.02114 2.59530 R12 5.36360 -0.00666 0.00000 -0.00629 -0.00637 5.35723 R13 2.06440 -0.01401 0.00000 -0.04273 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-0.00731 1.62907 D166 -0.00073 0.00000 0.00000 0.00000 0.00000 -0.00073 D167 0.83597 -0.00007 0.00000 0.01006 0.01004 0.84601 D168 1.16084 -0.00265 0.00000 0.00009 0.00012 1.16096 D169 2.16483 -0.00035 0.00000 0.00257 0.00243 2.16727 D170 -2.08938 0.00011 0.00000 0.00737 0.00738 -2.08200 D171 -0.83698 0.00007 0.00000 -0.01006 -0.01004 -0.84702 D172 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D173 0.32459 -0.00258 0.00000 -0.00997 -0.00992 0.31467 D174 1.32858 -0.00028 0.00000 -0.00749 -0.00761 1.32098 D175 -2.92563 0.00019 0.00000 -0.00269 -0.00266 -2.92829 D176 -1.16219 0.00266 0.00000 -0.00007 -0.00010 -1.16229 D177 -0.32549 0.00258 0.00000 0.01000 0.00994 -0.31555 D178 -0.00062 0.00000 0.00000 0.00002 0.00002 -0.00060 D179 1.00337 0.00230 0.00000 0.00251 0.00233 1.00570 D180 3.03234 0.00277 0.00000 0.00731 0.00728 3.03962 D181 -2.16631 0.00035 0.00000 -0.00257 -0.00243 -2.16874 D182 -1.32962 0.00028 0.00000 0.00749 0.00761 -1.32200 D183 -1.00475 -0.00230 0.00000 -0.00248 -0.00230 -1.00705 D184 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00075 D185 2.02822 0.00047 0.00000 0.00480 0.00495 2.03317 D186 2.08788 -0.00011 0.00000 -0.00739 -0.00740 2.08049 D187 2.92458 -0.00019 0.00000 0.00268 0.00265 2.92723 D188 -3.03374 -0.00277 0.00000 -0.00729 -0.00727 -3.04101 D189 -2.02975 -0.00047 0.00000 -0.00481 -0.00496 -2.03470 D190 -0.00077 0.00000 0.00000 -0.00001 -0.00001 -0.00079 D191 -0.00053 0.00001 0.00000 0.00010 0.00010 -0.00042 D192 0.82879 -0.00137 0.00000 -0.00172 -0.00186 0.82692 D193 2.96607 -0.00197 0.00000 -0.02042 -0.02055 2.94551 D194 -0.82961 0.00138 0.00000 0.00184 0.00199 -0.82762 D195 -0.00029 0.00000 0.00000 0.00003 0.00003 -0.00027 D196 2.13699 -0.00060 0.00000 -0.01867 -0.01867 2.11832 D197 -2.96594 0.00197 0.00000 0.02034 0.02048 -2.94546 D198 -2.13662 0.00059 0.00000 0.01852 0.01851 -2.11811 D199 0.00065 -0.00001 0.00000 -0.00018 -0.00018 0.00047 D200 0.93691 0.00106 0.00000 0.02484 0.02550 0.96241 D201 0.00606 0.00241 0.00000 0.01669 0.01696 0.02302 D202 -3.12369 -0.00011 0.00000 0.00329 0.00253 -3.12116 D203 -0.93755 -0.00105 0.00000 -0.02477 -0.02543 -0.96298 D204 -0.00585 -0.00241 0.00000 -0.01673 -0.01700 -0.02285 D205 3.12446 0.00012 0.00000 -0.00336 -0.00260 3.12186 Item Value Threshold Converged? Maximum Force 0.045855 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.118285 0.001800 NO RMS Displacement 0.015898 0.001200 NO Predicted change in Energy=-1.850558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302323 -1.363353 0.327164 2 6 0 1.303325 1.362337 0.326797 3 6 0 -0.297831 -0.689003 -1.043587 4 1 0 0.142791 -1.334657 -1.773903 5 6 0 -0.296864 0.687923 -1.044120 6 1 0 0.144590 1.332212 -1.775139 7 1 0 1.148829 2.425864 0.224490 8 1 0 1.147361 -2.426856 0.225345 9 6 0 2.404138 0.770673 -0.515952 10 1 0 2.347283 1.152422 -1.534793 11 1 0 3.351324 1.128660 -0.107466 12 6 0 2.403220 -0.772656 -0.516196 13 1 0 2.345148 -1.153998 -1.535116 14 1 0 3.350296 -1.131902 -0.108571 15 6 0 0.836008 -0.700081 1.435658 16 1 0 0.312284 -1.235487 2.209731 17 6 0 0.836286 0.699674 1.435355 18 1 0 0.313164 1.235685 2.209412 19 6 0 -1.465874 -1.143197 -0.248114 20 8 0 -1.883909 -2.228786 0.024783 21 8 0 -2.113056 0.001271 0.215363 22 6 0 -1.464006 1.144455 -0.248692 23 8 0 -1.879876 2.230866 0.024263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725690 0.000000 3 C 2.212283 2.941029 0.000000 4 H 2.399963 3.610202 1.069755 0.000000 5 C 2.940332 2.212431 1.376927 2.194701 0.000000 6 H 3.609168 2.400356 2.194588 2.666870 1.069757 7 H 3.793714 1.079549 3.661044 4.375752 2.592265 8 H 1.079545 3.793758 2.592084 2.489789 3.660488 9 C 2.545370 1.507342 3.116038 3.335948 2.753402 10 H 3.299689 2.144628 3.260177 3.332044 2.729108 11 H 3.255371 2.106535 4.182889 4.374886 3.792209 12 C 1.507367 2.545310 2.753328 2.647113 3.114876 13 H 2.144622 3.299099 2.728215 2.222619 3.257910 14 H 2.106568 3.255897 3.791998 3.619742 4.181961 15 C 1.373367 2.387787 2.726238 3.344326 3.059290 16 H 2.130864 3.358020 3.354842 3.988471 3.828592 17 C 2.387752 1.373372 3.059380 3.862483 2.726163 18 H 3.358019 2.130892 3.828805 4.743678 3.355242 19 C 2.835900 3.778451 1.484384 2.225419 2.313701 20 O 3.315491 4.811012 2.455197 2.853463 3.488332 21 O 3.679607 3.679209 2.314407 3.291007 2.314377 22 C 3.778001 2.834922 2.313740 3.324765 1.484367 23 O 4.810047 3.313403 3.488382 4.476331 2.455206 6 7 8 9 10 6 H 0.000000 7 H 2.490600 0.000000 8 H 4.374709 4.852720 0.000000 9 C 2.646968 2.205382 3.514712 0.000000 10 H 2.223049 2.480528 4.165228 1.089496 0.000000 11 H 3.620181 2.577580 4.196416 1.091869 1.745259 12 C 3.334189 3.514633 2.205321 1.543330 2.178668 13 H 3.328859 4.164469 2.480742 2.178654 2.306421 14 H 4.373313 4.197033 2.577077 2.163555 2.873723 15 C 3.862317 3.366945 2.131560 2.903607 3.813043 16 H 4.743458 4.248115 2.460590 3.978678 4.885160 17 C 3.344521 2.131574 3.366910 2.504156 3.363015 18 H 3.989284 2.460646 4.248131 3.466413 4.261883 19 C 3.324613 4.449520 2.949736 4.325694 4.633096 20 O 4.476074 5.559060 3.044348 5.260846 5.636296 21 O 3.290968 4.064312 4.065245 4.640242 4.927760 22 C 2.225506 2.948359 4.449518 3.895341 4.022443 23 O 2.853750 3.041574 5.558684 4.558154 4.632771 11 12 13 14 15 11 H 0.000000 12 C 2.163554 0.000000 13 H 2.874213 1.089491 0.000000 14 H 2.260563 1.091865 1.745234 0.000000 15 C 3.471649 2.504228 3.362892 2.982073 0.000000 16 H 4.493813 3.466541 4.261814 3.822927 1.077096 17 C 2.981567 2.903721 3.812672 3.472553 1.399756 18 H 3.822276 3.978783 4.884776 4.494740 2.149244 19 C 5.327900 3.896031 4.022484 4.818205 2.886192 20 O 6.220740 4.559874 4.633938 5.349565 3.424245 21 O 5.588799 4.640139 4.926906 5.589028 3.267720 22 C 4.817427 4.324617 4.631137 5.327189 3.395499 23 O 5.347679 5.259102 5.633808 6.219369 4.237749 16 17 18 19 20 16 H 0.000000 17 C 2.149206 0.000000 18 H 2.471173 1.077092 0.000000 19 C 3.035024 3.395613 3.855320 0.000000 20 O 3.253292 4.238520 4.647827 1.194876 0.000000 21 O 3.374811 3.267226 3.374397 1.394081 2.249885 22 C 3.855279 2.885341 3.034623 2.287653 3.410258 23 O 4.647305 3.422465 3.251875 3.410262 4.459654 21 22 23 21 O 0.000000 22 C 1.394088 0.000000 23 O 2.249886 1.194881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295345 -1.363317 0.318994 2 6 0 1.296242 1.362373 0.318776 3 6 0 -0.317851 -0.688948 -1.036375 4 1 0 0.115800 -1.334542 -1.770903 5 6 0 -0.316941 0.687979 -1.036836 6 1 0 0.117488 1.332327 -1.772000 7 1 0 1.140736 2.425900 0.218012 8 1 0 1.139458 -2.426819 0.218596 9 6 0 2.388979 0.770800 -0.534481 10 1 0 2.322382 1.152606 -1.552710 11 1 0 3.340009 1.128799 -0.135038 12 6 0 2.388116 -0.772529 -0.534807 13 1 0 2.320330 -1.153813 -1.553148 14 1 0 3.339055 -1.131763 -0.136265 15 6 0 0.839612 -0.700127 1.431929 16 1 0 0.323325 -1.235598 2.210937 17 6 0 0.839835 0.699628 1.431706 18 1 0 0.324109 1.235574 2.210755 19 6 0 -1.478228 -1.143232 -0.229810 20 8 0 -1.893597 -2.228853 0.047003 21 8 0 -2.120997 0.001184 0.239893 22 6 0 -1.476451 1.144420 -0.230272 23 8 0 -1.889736 2.230799 0.046706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515055 0.8741803 0.6590919 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.9513439805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.607045255 A.U. after 13 cycles Convg = 0.7210D-08 -V/T = 2.0021 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 -0.010687787 -0.002489348 -0.000069570 2 6 -0.010712475 0.002460362 -0.000089812 3 6 0.000466282 0.000863709 -0.002813373 4 1 -0.003470733 0.002713682 0.001282222 5 6 0.000442449 -0.000839076 -0.002862042 6 1 -0.003465360 -0.002686634 0.001306246 7 1 0.000658983 -0.003839479 0.003535625 8 1 0.000662990 0.003834280 0.003533348 9 6 0.008322562 0.008282875 -0.006050461 10 1 0.000955363 -0.000748626 0.005036056 11 1 -0.004017962 -0.001405462 -0.001000369 12 6 0.008304498 -0.008295229 -0.006063603 13 1 0.000962052 0.000740890 0.005030851 14 1 -0.004017524 0.001413074 -0.000996159 15 6 0.004404708 0.001902104 0.005841835 16 1 0.000110016 0.001983768 -0.003960037 17 6 0.004504727 -0.001888530 0.005887337 18 1 0.000074559 -0.001989860 -0.003980309 19 6 -0.010480035 -0.006071299 0.004225093 20 8 0.007039466 0.001374888 -0.005403796 21 8 0.013391211 -0.000012836 -0.001202954 22 6 -0.010460416 0.006084944 0.004256229 23 8 0.007012426 -0.001388195 -0.005442358 ------------------------------------------------------------------- Cartesian Forces: Max 0.013391211 RMS 0.004851035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005167852 RMS 0.001214285 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 --- -0.02477 0.00036 0.00131 0.00271 0.00337 Eigenvalues --- 0.00350 0.00604 0.00631 0.00780 0.00964 Eigenvalues --- 0.01023 0.01035 0.01242 0.01306 0.01412 Eigenvalues --- 0.01485 0.01763 0.01958 0.02096 0.02159 Eigenvalues --- 0.02195 0.02492 0.02547 0.02763 0.02777 Eigenvalues --- 0.03734 0.03802 0.04049 0.04195 0.04293 Eigenvalues --- 0.05586 0.05594 0.07334 0.07431 0.07871 Eigenvalues --- 0.07896 0.09106 0.09911 0.10174 0.10350 Eigenvalues --- 0.11797 0.14515 0.15931 0.17904 0.19509 Eigenvalues --- 0.22170 0.23503 0.23954 0.24245 0.24939 Eigenvalues --- 0.25850 0.25955 0.27749 0.28008 0.28409 Eigenvalues --- 0.29355 0.30737 0.31431 0.33883 0.34175 Eigenvalues --- 0.44728 0.83880 0.86420 Eigenvectors required to have negative eigenvalues: R1 R7 R22 R15 R6 1 0.31113 0.31113 0.22080 0.22071 0.17295 R12 R2 R8 D39 D15 1 0.17283 0.14743 0.14741 0.12265 -0.12264 RFO step: Lambda0=5.512835805D-05 Lambda=-5.01934781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01484956 RMS(Int)= 0.00061839 Iteration 2 RMS(Cart)= 0.00047799 RMS(Int)= 0.00034944 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00034944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18061 0.00022 0.00000 0.02162 0.02184 4.20245 R2 4.53527 -0.00016 0.00000 0.05321 0.05328 4.58855 R3 2.04004 -0.00308 0.00000 -0.01110 -0.01122 2.02882 R4 2.84851 0.00262 0.00000 0.01887 0.01893 2.86744 R5 2.59529 -0.00005 0.00000 -0.00520 -0.00536 2.58993 R6 5.35907 -0.00219 0.00000 -0.05846 -0.05893 5.30014 R7 4.18089 0.00022 0.00000 0.02149 0.02171 4.20260 R8 4.53602 -0.00016 0.00000 0.05298 0.05305 4.58907 R9 2.04005 -0.00308 0.00000 -0.01111 -0.01123 2.02882 R10 2.84846 0.00262 0.00000 0.01889 0.01896 2.86742 R11 2.59530 -0.00005 0.00000 -0.00523 -0.00539 2.58990 R12 5.35723 -0.00219 0.00000 -0.05759 -0.05805 5.29917 R13 2.02154 -0.00295 0.00000 -0.00983 -0.00971 2.01183 R14 2.60202 -0.00022 0.00000 -0.01501 -0.01560 2.58642 R15 4.89833 -0.00069 0.00000 0.03014 0.03046 4.92879 R16 5.20304 0.00108 0.00000 0.02703 0.02707 5.23010 R17 5.15558 0.00042 0.00000 0.02737 0.02743 5.18301 R18 5.15184 0.00158 0.00000 0.06950 0.06940 5.22124 R19 2.80508 -0.00096 0.00000 -0.00594 -0.00615 2.79893 R20 5.00232 0.00032 0.00000 0.04980 0.04992 5.05224 R21 2.02155 -0.00295 0.00000 -0.00983 -0.00972 2.01183 R22 4.89867 -0.00070 0.00000 0.02984 0.03016 4.92883 R23 5.20318 0.00108 0.00000 0.02717 0.02721 5.23038 R24 5.15727 0.00042 0.00000 0.02729 0.02736 5.18462 R25 5.15170 0.00158 0.00000 0.06986 0.06975 5.22145 R26 2.80505 -0.00096 0.00000 -0.00591 -0.00614 2.79891 R27 5.00204 0.00032 0.00000 0.05006 0.05017 5.05221 R28 2.05885 -0.00393 0.00000 -0.01494 -0.01529 2.04356 R29 2.06333 -0.00432 0.00000 -0.01262 -0.01262 2.05071 R30 2.91647 0.00296 0.00000 0.02874 0.02912 2.94559 R31 2.05884 -0.00393 0.00000 -0.01494 -0.01529 2.04355 R32 2.06333 -0.00432 0.00000 -0.01262 -0.01262 2.05071 R33 2.03542 -0.00389 0.00000 -0.00919 -0.00919 2.02622 R34 2.64515 -0.00210 0.00000 -0.00899 -0.00952 2.63563 R35 2.03541 -0.00389 0.00000 -0.00919 -0.00919 2.02622 R36 2.25799 -0.00495 0.00000 -0.00548 -0.00548 2.25251 R37 2.63443 -0.00217 0.00000 -0.00232 -0.00171 2.63272 R38 2.63445 -0.00217 0.00000 -0.00227 -0.00166 2.63279 R39 2.25800 -0.00495 0.00000 -0.00549 -0.00549 2.25251 A1 1.43019 0.00091 0.00000 0.02002 0.02006 1.45025 A2 2.13743 0.00002 0.00000 0.01853 0.01858 2.15601 A3 0.86304 -0.00059 0.00000 0.00195 0.00181 0.86485 A4 2.02430 -0.00050 0.00000 0.00889 0.00888 2.03318 A5 2.09805 0.00042 0.00000 -0.01632 -0.01681 2.08124 A6 1.48793 -0.00001 0.00000 -0.00198 -0.00181 1.48613 A7 2.10634 -0.00021 0.00000 -0.00465 -0.00478 2.10156 A8 2.17607 -0.00013 0.00000 0.00743 0.00711 2.18319 A9 1.36413 0.00115 0.00000 0.02107 0.02116 1.38529 A10 1.43063 0.00091 0.00000 0.01980 0.01985 1.45048 A11 2.13721 0.00003 0.00000 0.01876 0.01882 2.15603 A12 0.86327 -0.00059 0.00000 0.00181 0.00167 0.86494 A13 2.02442 -0.00050 0.00000 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0.84601 -0.00007 0.00000 0.00180 0.00190 0.84792 D168 1.16096 -0.00061 0.00000 -0.00028 -0.00024 1.16072 D169 2.16727 -0.00021 0.00000 0.00189 0.00196 2.16922 D170 -2.08200 0.00008 0.00000 0.01004 0.01010 -2.07190 D171 -0.84702 0.00007 0.00000 -0.00175 -0.00186 -0.84887 D172 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D173 0.31467 -0.00054 0.00000 -0.00207 -0.00214 0.31253 D174 1.32098 -0.00014 0.00000 0.00010 0.00006 1.32103 D175 -2.92829 0.00014 0.00000 0.00824 0.00820 -2.92009 D176 -1.16229 0.00061 0.00000 0.00041 0.00037 -1.16192 D177 -0.31555 0.00055 0.00000 0.00216 0.00223 -0.31332 D178 -0.00060 0.00000 0.00000 0.00008 0.00008 -0.00052 D179 1.00570 0.00040 0.00000 0.00225 0.00228 1.00799 D180 3.03962 0.00069 0.00000 0.01040 0.01043 3.05005 D181 -2.16874 0.00021 0.00000 -0.00184 -0.00190 -2.17064 D182 -1.32200 0.00014 0.00000 -0.00008 -0.00004 -1.32204 D183 -1.00705 -0.00040 0.00000 -0.00216 -0.00219 -1.00924 D184 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D185 2.03317 0.00029 0.00000 0.00816 0.00816 2.04133 D186 2.08049 -0.00008 0.00000 -0.01002 -0.01009 2.07040 D187 2.92723 -0.00014 0.00000 -0.00826 -0.00823 2.91900 D188 -3.04101 -0.00069 0.00000 -0.01034 -0.01037 -3.05138 D189 -2.03470 -0.00029 0.00000 -0.00817 -0.00817 -2.04288 D190 -0.00079 0.00000 0.00000 -0.00002 -0.00003 -0.00081 D191 -0.00042 0.00000 0.00000 0.00023 0.00023 -0.00019 D192 0.82692 -0.00076 0.00000 -0.01990 -0.01999 0.80693 D193 2.94551 -0.00113 0.00000 -0.04585 -0.04606 2.89945 D194 -0.82762 0.00077 0.00000 0.02020 0.02029 -0.80733 D195 -0.00027 0.00000 0.00000 0.00007 0.00006 -0.00020 D196 2.11832 -0.00037 0.00000 -0.02588 -0.02601 2.09231 D197 -2.94546 0.00113 0.00000 0.04559 0.04581 -2.89965 D198 -2.11811 0.00036 0.00000 0.02546 0.02559 -2.09252 D199 0.00047 -0.00001 0.00000 -0.00049 -0.00049 -0.00001 D200 0.96241 0.00099 0.00000 0.10017 0.10022 1.06263 D201 0.02302 0.00122 0.00000 0.07771 0.07840 0.10142 D202 -3.12116 0.00014 0.00000 0.06647 0.06652 -3.05463 D203 -0.96298 -0.00099 0.00000 -0.09999 -0.10002 -1.06301 D204 -0.02285 -0.00122 0.00000 -0.07789 -0.07857 -0.10142 D205 3.12186 -0.00014 0.00000 -0.06698 -0.06704 3.05481 Item Value Threshold Converged? Maximum Force 0.005168 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.134163 0.001800 NO RMS Displacement 0.014880 0.001200 NO Predicted change in Energy=-3.119531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285893 -1.360834 0.328183 2 6 0 1.286901 1.359646 0.327865 3 6 0 -0.309353 -0.684667 -1.065893 4 1 0 0.119511 -1.324077 -1.801173 5 6 0 -0.308493 0.684006 -1.066430 6 1 0 0.121241 1.322287 -1.802183 7 1 0 1.127742 2.418494 0.249478 8 1 0 1.126114 -2.419617 0.250199 9 6 0 2.403141 0.778270 -0.519737 10 1 0 2.352803 1.165020 -1.528364 11 1 0 3.339451 1.131781 -0.100225 12 6 0 2.402235 -0.780469 -0.519995 13 1 0 2.350705 -1.166805 -1.528714 14 1 0 3.338463 -1.135239 -0.101367 15 6 0 0.845868 -0.697644 1.443937 16 1 0 0.305665 -1.227167 2.203850 17 6 0 0.846273 0.697072 1.443733 18 1 0 0.306376 1.227147 2.203476 19 6 0 -1.451522 -1.146139 -0.243556 20 8 0 -1.856414 -2.240661 -0.000868 21 8 0 -2.042060 0.001286 0.281440 22 6 0 -1.450069 1.147584 -0.244471 23 8 0 -1.853515 2.242792 -0.002472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720481 0.000000 3 C 2.223839 2.944453 0.000000 4 H 2.428158 3.619112 1.064615 0.000000 5 C 2.944212 2.223922 1.368674 2.180695 0.000000 6 H 3.618565 2.428429 2.180688 2.646364 1.064616 7 H 3.783454 1.073608 3.664021 4.385034 2.608223 8 H 1.073607 3.783479 2.608201 2.534084 3.663890 9 C 2.557924 1.517373 3.129871 3.358110 2.767800 10 H 3.311344 2.149329 3.274492 3.355237 2.743584 11 H 3.257877 2.109063 4.188767 4.392319 3.800204 12 C 1.517382 2.557916 2.767651 2.673529 3.129110 13 H 2.149311 3.310819 2.742730 2.253263 3.272697 14 H 2.109135 3.258466 3.799986 3.645086 4.188233 15 C 1.370529 2.381716 2.762961 3.383896 3.089248 16 H 2.120576 3.342715 3.371020 4.010518 3.837253 17 C 2.381742 1.370518 3.089158 3.891354 2.763074 18 H 3.342727 2.120590 3.837047 4.751933 3.371254 19 C 2.804714 3.755588 1.481129 2.219454 2.309344 20 O 3.279705 4.790689 2.439014 2.825863 3.476371 21 O 3.596225 3.595730 2.299589 3.281197 2.299590 22 C 3.755741 2.804201 2.309353 3.316023 1.481120 23 O 4.790755 3.278914 3.476394 4.455413 2.439039 6 7 8 9 10 6 H 0.000000 7 H 2.534566 0.000000 8 H 4.384505 4.838111 0.000000 9 C 2.673516 2.215551 3.528467 0.000000 10 H 2.253792 2.496536 4.185412 1.081406 0.000000 11 H 3.645521 2.582553 4.199296 1.085189 1.736134 12 C 3.356862 3.528425 2.215512 1.558740 2.191843 13 H 3.352741 4.184731 2.496737 2.191826 2.331826 14 H 4.391211 4.199928 2.582192 2.170572 2.880805 15 C 3.891337 3.349105 2.113939 2.908512 3.817715 16 H 4.752056 4.217372 2.431425 3.979838 4.882905 17 C 3.384160 2.113945 3.349117 2.507119 3.364814 18 H 4.011064 2.431473 4.217363 3.466093 4.256566 19 C 3.316026 4.427447 2.917147 4.317181 4.633041 20 O 4.455384 5.538554 2.998421 5.246615 5.625781 21 O 3.281219 3.986422 3.987364 4.583165 4.893311 22 C 2.219461 2.916214 4.427905 3.880643 4.013792 23 O 2.825943 2.997039 5.538961 4.531170 4.602505 11 12 13 14 15 11 H 0.000000 12 C 2.170548 0.000000 13 H 2.881266 1.081400 0.000000 14 H 2.267021 1.085189 1.736083 0.000000 15 C 3.456760 2.507223 3.364715 2.965212 0.000000 16 H 4.480765 3.466191 4.256509 3.810557 1.072232 17 C 2.964576 2.908672 3.817433 3.457703 1.394716 18 H 3.809945 3.980006 4.882575 4.481822 2.138404 19 C 5.306871 3.880925 4.013601 4.792108 2.885616 20 O 6.195179 4.531859 4.602970 5.312137 3.430844 21 O 5.512200 4.583143 4.892595 5.512555 3.190616 22 C 4.791718 4.316660 4.631584 5.306770 3.395132 23 O 5.311383 5.245889 5.624076 6.194959 4.245578 16 17 18 19 20 16 H 0.000000 17 C 2.138394 0.000000 18 H 2.454314 1.072231 0.000000 19 C 3.013979 3.394736 3.835447 0.000000 20 O 3.250005 4.245193 4.643542 1.191979 0.000000 21 O 3.273617 3.190221 3.272936 1.393176 2.267264 22 C 3.836186 2.885513 3.013947 2.293723 3.421207 23 O 4.644408 3.430687 3.250057 3.421194 4.483454 21 22 23 21 O 0.000000 22 C 1.393210 0.000000 23 O 2.267268 1.191978 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271102 -1.360432 0.318378 2 6 0 1.271023 1.360049 0.318921 3 6 0 -0.339618 -0.684465 -1.057888 4 1 0 0.081404 -1.323470 -1.798035 5 6 0 -0.339309 0.684209 -1.057996 6 1 0 0.082070 1.322894 -1.798217 7 1 0 1.110592 2.418857 0.242624 8 1 0 1.110897 -2.419254 0.241814 9 6 0 2.378124 0.779389 -0.541068 10 1 0 2.316565 1.166436 -1.548958 11 1 0 3.318841 1.133143 -0.131745 12 6 0 2.377836 -0.779351 -0.541815 13 1 0 2.315391 -1.165389 -1.550032 14 1 0 3.318744 -1.133877 -0.133602 15 6 0 0.843086 -0.697771 1.439108 16 1 0 0.311467 -1.227750 2.204734 17 6 0 0.842934 0.696945 1.439345 18 1 0 0.311197 1.226564 2.205138 19 6 0 -1.472509 -1.146654 -0.223212 20 8 0 -1.874277 -2.241416 0.023555 21 8 0 -2.057706 0.000367 0.308602 22 6 0 -1.471979 1.147069 -0.223408 23 8 0 -1.873180 2.242038 0.023355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390983 0.8850379 0.6658594 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2009692053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.609974654 A.U. after 14 cycles Convg = 0.6117D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001414149 0.000284818 -0.000484619 2 6 -0.001413325 -0.000286141 -0.000492361 3 6 0.000466987 -0.001750871 -0.001247826 4 1 -0.000880615 -0.000162092 -0.000658489 5 6 0.000452387 0.001761640 -0.001251126 6 1 -0.000876017 0.000164251 -0.000655691 7 1 0.000015192 0.000362813 0.000278261 8 1 0.000012977 -0.000364886 0.000277518 9 6 0.000626561 0.000455033 0.000078484 10 1 0.000138605 0.000142962 -0.000276250 11 1 -0.000220395 -0.000396932 0.000600606 12 6 0.000626422 -0.000456678 0.000072208 13 1 0.000137812 -0.000148073 -0.000281480 14 1 -0.000221765 0.000402168 0.000608458 15 6 0.000714066 -0.000714009 0.000907215 16 1 -0.000202852 0.000019243 -0.000096604 17 6 0.000726076 0.000713556 0.000914127 18 1 -0.000208745 -0.000020967 -0.000099693 19 6 -0.000050723 -0.000844640 0.001107242 20 8 0.000123391 0.000434451 -0.000964584 21 8 0.001378685 0.000005008 0.001515034 22 6 -0.000049282 0.000832350 0.001128086 23 8 0.000118707 -0.000433003 -0.000978514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761640 RMS 0.000702438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001247683 RMS 0.000168187 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 --- -0.02457 0.00036 0.00131 0.00304 0.00350 Eigenvalues --- 0.00358 0.00604 0.00633 0.00780 0.00963 Eigenvalues --- 0.01035 0.01046 0.01241 0.01303 0.01411 Eigenvalues --- 0.01487 0.01763 0.01956 0.02100 0.02157 Eigenvalues --- 0.02206 0.02492 0.02550 0.02764 0.02775 Eigenvalues --- 0.03737 0.03798 0.04062 0.04192 0.04290 Eigenvalues --- 0.05584 0.05592 0.07332 0.07424 0.07866 Eigenvalues --- 0.07899 0.09102 0.09904 0.10170 0.10332 Eigenvalues --- 0.11788 0.14503 0.15891 0.17893 0.19498 Eigenvalues --- 0.22188 0.23488 0.23948 0.24241 0.24938 Eigenvalues --- 0.25846 0.25959 0.27713 0.27955 0.28404 Eigenvalues --- 0.29354 0.30717 0.31427 0.33882 0.34174 Eigenvalues --- 0.44804 0.83875 0.86425 Eigenvectors required to have negative eigenvalues: R1 R7 R22 R15 R6 1 0.31188 0.31187 0.22039 0.22030 0.17522 R12 R2 R8 D39 D15 1 0.17505 0.14658 0.14657 0.12340 -0.12339 RFO step: Lambda0=1.389806820D-05 Lambda=-7.86277568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01382255 RMS(Int)= 0.00044655 Iteration 2 RMS(Cart)= 0.00032693 RMS(Int)= 0.00025856 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20245 -0.00012 0.00000 0.01578 0.01594 4.21839 R2 4.58855 0.00022 0.00000 0.05385 0.05397 4.64252 R3 2.02882 0.00027 0.00000 0.00159 0.00168 2.03050 R4 2.86744 0.00010 0.00000 0.00048 0.00037 2.86780 R5 2.58993 0.00017 0.00000 -0.00031 -0.00058 2.58935 R6 5.30014 -0.00044 0.00000 -0.06509 -0.06555 5.23459 R7 4.20260 -0.00012 0.00000 0.01578 0.01594 4.21854 R8 4.58907 0.00022 0.00000 0.05372 0.05384 4.64290 R9 2.02882 0.00026 0.00000 0.00159 0.00168 2.03050 R10 2.86742 0.00010 0.00000 0.00048 0.00037 2.86779 R11 2.58990 0.00017 0.00000 -0.00030 -0.00056 2.58934 R12 5.29917 -0.00044 0.00000 -0.06466 -0.06511 5.23406 R13 2.01183 0.00002 0.00000 0.00136 0.00144 2.01327 R14 2.58642 0.00125 0.00000 0.00240 0.00264 2.58906 R15 4.92879 0.00007 0.00000 0.01005 0.01005 4.93884 R16 5.23010 -0.00004 0.00000 0.02642 0.02657 5.25667 R17 5.18301 0.00005 0.00000 0.03790 0.03793 5.22094 R18 5.22124 0.00035 0.00000 0.02310 0.02321 5.24445 R19 2.79893 0.00012 0.00000 -0.00077 -0.00062 2.79831 R20 5.05224 0.00034 0.00000 0.07483 0.07499 5.12723 R21 2.01183 0.00002 0.00000 0.00136 0.00144 2.01327 R22 4.92883 0.00007 0.00000 0.01005 0.01005 4.93888 R23 5.23038 -0.00004 0.00000 0.02642 0.02656 5.25695 R24 5.18462 0.00005 0.00000 0.03752 0.03755 5.22217 R25 5.22145 0.00035 0.00000 0.02308 0.02319 5.24465 R26 2.79891 0.00012 0.00000 -0.00077 -0.00063 2.79828 R27 5.05221 0.00034 0.00000 0.07493 0.07508 5.12729 R28 2.04356 0.00044 0.00000 0.00090 0.00046 2.04402 R29 2.05071 -0.00009 0.00000 0.00032 0.00032 2.05103 R30 2.94559 0.00062 0.00000 0.00423 0.00427 2.94986 R31 2.04355 0.00044 0.00000 0.00090 0.00046 2.04401 R32 2.05071 -0.00009 0.00000 0.00032 0.00032 2.05103 R33 2.02622 0.00002 0.00000 0.00042 0.00042 2.02664 R34 2.63563 0.00078 0.00000 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0.84564 D168 1.16072 -0.00001 0.00000 -0.00391 -0.00397 1.15675 D169 2.16922 0.00001 0.00000 0.00457 0.00464 2.17386 D170 -2.07190 0.00006 0.00000 0.00846 0.00852 -2.06338 D171 -0.84887 0.00002 0.00000 0.00260 0.00255 -0.84633 D172 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00020 D173 0.31253 0.00001 0.00000 -0.00150 -0.00162 0.31091 D174 1.32103 0.00003 0.00000 0.00698 0.00700 1.32803 D175 -2.92009 0.00007 0.00000 0.01087 0.01087 -2.90921 D176 -1.16192 0.00001 0.00000 0.00427 0.00433 -1.15759 D177 -0.31332 -0.00001 0.00000 0.00174 0.00186 -0.31146 D178 -0.00052 0.00000 0.00000 0.00016 0.00016 -0.00036 D179 1.00799 0.00002 0.00000 0.00865 0.00877 1.01676 D180 3.05005 0.00007 0.00000 0.01253 0.01265 3.06270 D181 -2.17064 -0.00001 0.00000 -0.00417 -0.00424 -2.17489 D182 -1.32204 -0.00003 0.00000 -0.00670 -0.00671 -1.32875 D183 -1.00924 -0.00002 0.00000 -0.00828 -0.00841 -1.01765 D184 -0.00074 0.00000 0.00000 0.00020 0.00021 -0.00053 D185 2.04133 0.00005 0.00000 0.00409 0.00408 2.04541 D186 2.07040 -0.00006 0.00000 -0.00802 -0.00808 2.06232 D187 2.91900 -0.00007 0.00000 -0.01054 -0.01055 2.90845 D188 -3.05138 -0.00007 0.00000 -0.01213 -0.01225 -3.06363 D189 -2.04288 -0.00005 0.00000 -0.00364 -0.00363 -2.04651 D190 -0.00081 0.00000 0.00000 0.00025 0.00025 -0.00057 D191 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D192 0.80693 -0.00016 0.00000 -0.00214 -0.00210 0.80484 D193 2.89945 -0.00013 0.00000 -0.00784 -0.00784 2.89161 D194 -0.80733 0.00016 0.00000 0.00227 0.00223 -0.80511 D195 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D196 2.09231 0.00003 0.00000 -0.00563 -0.00567 2.08664 D197 -2.89965 0.00013 0.00000 0.00783 0.00783 -2.89182 D198 -2.09252 -0.00003 0.00000 0.00564 0.00567 -2.08685 D199 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D200 1.06263 0.00029 0.00000 0.07421 0.07404 1.13667 D201 0.10142 0.00026 0.00000 0.04843 0.04884 0.15026 D202 -3.05463 0.00018 0.00000 0.05484 0.05526 -2.99938 D203 -1.06301 -0.00029 0.00000 -0.07408 -0.07391 -1.13692 D204 -0.10142 -0.00026 0.00000 -0.04845 -0.04886 -0.15028 D205 3.05481 -0.00018 0.00000 -0.05501 -0.05543 2.99939 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.127463 0.001800 NO RMS Displacement 0.013880 0.001200 NO Predicted change in Energy=-4.590340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277096 -1.361622 0.320614 2 6 0 1.278207 1.360424 0.320275 3 6 0 -0.316847 -0.685267 -1.088265 4 1 0 0.095183 -1.326274 -1.832823 5 6 0 -0.316072 0.684806 -1.088708 6 1 0 0.096765 1.324853 -1.833645 7 1 0 1.116890 2.419752 0.240650 8 1 0 1.115033 -2.420864 0.241366 9 6 0 2.404292 0.779341 -0.514767 10 1 0 2.369881 1.167573 -1.523755 11 1 0 3.333662 1.128667 -0.076305 12 6 0 2.403421 -0.781656 -0.514892 13 1 0 2.368041 -1.169668 -1.523923 14 1 0 3.332643 -1.132107 -0.077015 15 6 0 0.836481 -0.698739 1.435942 16 1 0 0.289023 -1.226071 2.192493 17 6 0 0.836973 0.698193 1.435743 18 1 0 0.289827 1.226120 2.192102 19 6 0 -1.429731 -1.145338 -0.226528 20 8 0 -1.845750 -2.238091 0.004071 21 8 0 -1.976419 0.001199 0.348891 22 6 0 -1.428444 1.146718 -0.227318 23 8 0 -1.843201 2.240116 0.002510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722047 0.000000 3 C 2.232274 2.951785 0.000000 4 H 2.456716 3.640566 1.065375 0.000000 5 C 2.951650 2.232358 1.370073 2.183410 0.000000 6 H 3.640214 2.456918 2.183403 2.651127 1.065376 7 H 3.785611 1.074494 3.669163 4.401805 2.613544 8 H 1.074495 3.785630 2.613522 2.557436 3.669107 9 C 2.559718 1.517571 3.143020 3.391588 2.781857 10 H 3.315525 2.151601 3.292594 3.389549 2.763453 11 H 3.254005 2.106153 4.200075 4.427170 3.813467 12 C 1.517577 2.559711 2.781709 2.713211 3.142518 13 H 2.151586 3.315142 2.762800 2.299093 3.291344 14 H 2.106196 3.254421 3.813275 3.688049 4.199740 15 C 1.370224 2.383273 2.775242 3.410007 3.101038 16 H 2.120989 3.342700 3.379781 4.031226 3.844980 17 C 2.383287 1.370222 3.100948 3.915641 2.775347 18 H 3.342691 2.121007 3.844771 4.769971 3.379919 19 C 2.770028 3.729714 1.480800 2.222225 2.309333 20 O 3.258920 4.775814 2.437623 2.823616 3.475256 21 O 3.527526 3.527167 2.300181 3.288403 2.300166 22 C 3.729871 2.769745 2.309339 3.318851 1.480786 23 O 4.775977 3.258530 3.475257 4.454763 2.437595 6 7 8 9 10 6 H 0.000000 7 H 2.557765 0.000000 8 H 4.401470 4.840617 0.000000 9 C 2.713246 2.217884 3.532030 0.000000 10 H 2.299527 2.500213 4.191322 1.081649 0.000000 11 H 3.688393 2.584848 4.197904 1.085360 1.739397 12 C 3.390746 3.531999 2.217854 1.560997 2.195091 13 H 3.387810 4.190827 2.500353 2.195072 2.337242 14 H 4.426433 4.198354 2.584580 2.169584 2.882446 15 C 3.915649 3.351468 2.114313 2.906547 3.820241 16 H 4.770112 4.217473 2.432431 3.978102 4.885693 17 C 3.410207 2.114324 3.351473 2.503511 3.365821 18 H 4.031584 2.432479 4.217444 3.463773 4.258832 19 C 3.318864 4.406064 2.884739 4.299675 4.633509 20 O 4.454787 5.525278 2.975895 5.238028 5.630660 21 O 3.288406 3.928062 3.928744 4.532333 4.874172 22 C 2.222225 2.884152 4.406425 3.861018 4.013534 23 O 2.823586 2.975083 5.525661 4.521353 4.607590 11 12 13 14 15 11 H 0.000000 12 C 2.169571 0.000000 13 H 2.882770 1.081641 0.000000 14 H 2.260774 1.085359 1.739370 0.000000 15 C 3.444156 2.503583 3.365746 2.950876 0.000000 16 H 4.467892 3.463830 4.258784 3.797778 1.072454 17 C 2.950432 2.906663 3.820038 3.444822 1.396932 18 H 3.797381 3.978224 4.885449 4.468653 2.139087 19 C 5.280490 3.861149 4.013340 4.764739 2.845870 20 O 6.178011 4.521723 4.607854 5.295803 3.407965 21 O 5.445084 4.532327 4.873673 5.445357 3.095804 22 C 4.764534 4.299362 4.632507 5.280490 3.361849 23 O 5.295417 5.237615 5.629491 6.177990 4.227563 16 17 18 19 20 16 H 0.000000 17 C 2.139091 0.000000 18 H 2.452191 1.072453 0.000000 19 C 2.968552 3.361503 3.798745 0.000000 20 O 3.220347 4.227109 4.620490 1.191787 0.000000 21 O 3.168168 3.095517 3.167606 1.394461 2.269448 22 C 3.799382 2.845885 2.968560 2.292056 3.418276 23 O 4.621348 3.408081 3.220607 3.418291 4.478207 21 22 23 21 O 0.000000 22 C 1.394455 0.000000 23 O 2.269466 1.191790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253761 -1.361128 0.316342 2 6 0 1.253605 1.360919 0.316859 3 6 0 -0.345341 -0.685073 -1.086823 4 1 0 0.064420 -1.325654 -1.832999 5 6 0 -0.345204 0.685000 -1.086837 6 1 0 0.064765 1.325473 -1.832990 7 1 0 1.091522 2.420196 0.238125 8 1 0 1.091919 -2.420420 0.237319 9 6 0 2.377077 0.780622 -0.522242 10 1 0 2.339008 1.169156 -1.530982 11 1 0 3.307789 1.130244 -0.086874 12 6 0 2.376931 -0.780374 -0.522856 13 1 0 2.338255 -1.168085 -1.531881 14 1 0 3.307819 -1.130529 -0.088294 15 6 0 0.816684 -0.698801 1.433391 16 1 0 0.272081 -1.226625 2.191657 17 6 0 0.816526 0.698132 1.433631 18 1 0 0.271743 1.225566 2.192038 19 6 0 -1.455035 -1.145934 -0.221403 20 8 0 -1.869749 -2.238952 0.010283 21 8 0 -2.000270 0.000168 0.356258 22 6 0 -1.454816 1.146123 -0.221473 23 8 0 -1.869287 2.239255 0.010127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366477 0.8953309 0.6728391 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7314532988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610356606 A.U. after 14 cycles Convg = 0.2663D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321509 -0.000147817 0.000402432 2 6 0.000320020 0.000145006 0.000404230 3 6 -0.000113150 0.000970963 -0.000104974 4 1 -0.000542680 0.000088011 0.000152307 5 6 -0.000114199 -0.000971531 -0.000105202 6 1 -0.000541611 -0.000086432 0.000153794 7 1 0.000094833 -0.000349358 0.000138438 8 1 0.000093144 0.000348414 0.000137289 9 6 0.000162809 -0.000222312 -0.000006713 10 1 0.000125315 0.000023951 -0.000024631 11 1 -0.000227821 -0.000154743 -0.000110541 12 6 0.000164112 0.000223514 -0.000008237 13 1 0.000126377 -0.000029748 -0.000029825 14 1 -0.000228198 0.000157936 -0.000106660 15 6 -0.000029739 -0.000197164 0.000186128 16 1 0.000034959 0.000119594 -0.000171740 17 6 -0.000028166 0.000199171 0.000182588 18 1 0.000034787 -0.000119022 -0.000172069 19 6 -0.000386382 -0.000834121 -0.000062757 20 8 0.000112973 0.000017041 0.000115878 21 8 0.000894297 -0.000001483 -0.001021062 22 6 -0.000379950 0.000840253 -0.000067557 23 8 0.000106759 -0.000020124 0.000118885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021062 RMS 0.000333157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000455238 RMS 0.000090517 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 --- -0.02463 0.00036 0.00131 0.00321 0.00350 Eigenvalues --- 0.00433 0.00603 0.00635 0.00780 0.00972 Eigenvalues --- 0.01035 0.01045 0.01241 0.01302 0.01411 Eigenvalues --- 0.01486 0.01763 0.01954 0.02097 0.02156 Eigenvalues --- 0.02204 0.02491 0.02548 0.02764 0.02773 Eigenvalues --- 0.03734 0.03794 0.04061 0.04188 0.04288 Eigenvalues --- 0.05576 0.05584 0.07332 0.07411 0.07863 Eigenvalues --- 0.07902 0.09098 0.09896 0.10168 0.10311 Eigenvalues --- 0.11777 0.14491 0.15858 0.17870 0.19477 Eigenvalues --- 0.22176 0.23485 0.23948 0.24239 0.24935 Eigenvalues --- 0.25839 0.25964 0.27664 0.27881 0.28399 Eigenvalues --- 0.29361 0.30695 0.31414 0.33882 0.34177 Eigenvalues --- 0.44804 0.83868 0.86424 Eigenvectors required to have negative eigenvalues: R1 R7 R22 R15 R6 1 0.31295 0.31295 0.22075 0.22064 0.16944 R12 R2 R8 R16 R23 1 0.16930 0.15055 0.15053 0.12348 0.12343 RFO step: Lambda0=4.674932845D-06 Lambda=-3.01666095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123098 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21839 0.00019 0.00000 -0.00110 -0.00110 4.21729 R2 4.64252 0.00007 0.00000 0.00731 0.00731 4.64983 R3 2.03050 -0.00029 0.00000 -0.00105 -0.00105 2.02945 R4 2.86780 0.00001 0.00000 0.00019 0.00019 2.86799 R5 2.58935 -0.00011 0.00000 0.00082 0.00082 2.59017 R6 5.23459 -0.00002 0.00000 0.00285 0.00285 5.23744 R7 4.21854 0.00019 0.00000 -0.00127 -0.00127 4.21727 R8 4.64290 0.00007 0.00000 0.00706 0.00706 4.64996 R9 2.03050 -0.00030 0.00000 -0.00104 -0.00104 2.02946 R10 2.86779 0.00001 0.00000 0.00021 0.00021 2.86801 R11 2.58934 -0.00011 0.00000 0.00083 0.00083 2.59017 R12 5.23406 -0.00002 0.00000 0.00327 0.00327 5.23733 R13 2.01327 -0.00028 0.00000 -0.00051 -0.00050 2.01276 R14 2.58906 -0.00028 0.00000 -0.00007 -0.00007 2.58899 R15 4.93884 0.00004 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0.84520 D168 1.15675 0.00000 0.00000 -0.00051 -0.00051 1.15624 D169 2.17386 0.00006 0.00000 0.00160 0.00160 2.17546 D170 -2.06338 0.00003 0.00000 0.00156 0.00156 -2.06181 D171 -0.84633 -0.00006 0.00000 0.00109 0.00109 -0.84524 D172 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D173 0.31091 -0.00006 0.00000 0.00010 0.00010 0.31101 D174 1.32803 0.00000 0.00000 0.00220 0.00220 1.33023 D175 -2.90921 -0.00004 0.00000 0.00217 0.00217 -2.90705 D176 -1.15759 0.00000 0.00000 0.00128 0.00128 -1.15631 D177 -0.31146 0.00006 0.00000 0.00036 0.00036 -0.31110 D178 -0.00036 0.00000 0.00000 0.00029 0.00029 -0.00007 D179 1.01676 0.00006 0.00000 0.00239 0.00239 1.01915 D180 3.06270 0.00003 0.00000 0.00236 0.00236 3.06506 D181 -2.17489 -0.00006 0.00000 -0.00060 -0.00060 -2.17549 D182 -1.32875 0.00000 0.00000 -0.00153 -0.00153 -1.33028 D183 -1.01765 -0.00006 0.00000 -0.00159 -0.00159 -1.01924 D184 -0.00053 0.00000 0.00000 0.00051 0.00051 -0.00002 D185 2.04541 -0.00003 0.00000 0.00048 0.00048 2.04589 D186 2.06232 -0.00002 0.00000 -0.00052 -0.00053 2.06179 D187 2.90845 0.00004 0.00000 -0.00145 -0.00145 2.90700 D188 -3.06363 -0.00003 0.00000 -0.00151 -0.00152 -3.06515 D189 -2.04651 0.00003 0.00000 0.00059 0.00059 -2.04592 D190 -0.00057 0.00000 0.00000 0.00055 0.00055 -0.00001 D191 -0.00013 0.00000 0.00000 0.00013 0.00013 -0.00001 D192 0.80484 0.00004 0.00000 -0.00007 -0.00007 0.80477 D193 2.89161 0.00002 0.00000 -0.00076 -0.00076 2.89085 D194 -0.80511 -0.00004 0.00000 0.00029 0.00029 -0.80481 D195 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D196 2.08664 -0.00002 0.00000 -0.00059 -0.00059 2.08605 D197 -2.89182 -0.00002 0.00000 0.00095 0.00095 -2.89087 D198 -2.08685 0.00002 0.00000 0.00076 0.00076 -2.08609 D199 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D200 1.13667 0.00000 0.00000 -0.00598 -0.00599 1.13068 D201 0.15026 0.00003 0.00000 -0.00418 -0.00419 0.14608 D202 -2.99938 0.00001 0.00000 -0.00517 -0.00517 -3.00455 D203 -1.13692 0.00000 0.00000 0.00619 0.00620 -1.13072 D204 -0.15028 -0.00003 0.00000 0.00419 0.00419 -0.14609 D205 2.99939 -0.00001 0.00000 0.00516 0.00517 3.00456 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.010600 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-1.277977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277538 -1.360963 0.320362 2 6 0 1.278789 1.359732 0.319961 3 6 0 -0.316841 -0.685090 -1.087334 4 1 0 0.090373 -1.325579 -1.834600 5 6 0 -0.316150 0.684945 -1.087605 6 1 0 0.091711 1.324710 -1.835134 7 1 0 1.118741 2.418812 0.241918 8 1 0 1.116516 -2.419913 0.242638 9 6 0 2.405183 0.778911 -0.515052 10 1 0 2.371892 1.167775 -1.523899 11 1 0 3.333902 1.127454 -0.075757 12 6 0 2.404460 -0.781434 -0.514825 13 1 0 2.370785 -1.170518 -1.523563 14 1 0 3.332857 -1.130722 -0.075442 15 6 0 0.837260 -0.698397 1.436545 16 1 0 0.289759 -1.225899 2.192518 17 6 0 0.837895 0.697907 1.436342 18 1 0 0.290864 1.226122 2.192156 19 6 0 -1.430806 -1.146390 -0.227580 20 8 0 -1.845504 -2.239061 0.005395 21 8 0 -1.979292 0.001048 0.343282 22 6 0 -1.429680 1.147719 -0.228062 23 8 0 -1.843295 2.240898 0.004450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720696 0.000000 3 C 2.231694 2.950901 0.000000 4 H 2.460584 3.642165 1.065108 0.000000 5 C 2.950924 2.231684 1.370035 2.182995 0.000000 6 H 3.642140 2.460654 2.182983 2.650289 1.065104 7 H 3.783923 1.073944 3.669063 4.403401 2.613971 8 H 1.073939 3.783917 2.613991 2.562315 3.669090 9 C 2.559015 1.517684 3.143282 3.395354 2.782499 10 H 3.315633 2.152103 3.294387 3.393918 2.765691 11 H 3.252347 2.105715 4.199587 4.430731 3.813467 12 C 1.517677 2.559023 2.782540 2.718988 3.143256 13 H 2.152096 3.315601 2.765732 2.306744 3.294302 14 H 2.105708 3.252369 3.813504 3.694091 4.199569 15 C 1.370658 2.382772 2.775264 3.413442 3.100859 16 H 2.121066 3.342176 3.379034 4.033283 3.844172 17 C 2.382780 1.370659 3.100812 3.918207 2.775301 18 H 3.342177 2.121075 3.844098 4.771388 3.379079 19 C 2.771536 3.731267 1.480842 2.220048 2.309954 20 O 3.259395 4.776136 2.438379 2.822703 3.476116 21 O 3.530233 3.530108 2.298084 3.284300 2.298085 22 C 3.731391 2.771476 2.309967 3.317940 1.480852 23 O 4.776275 3.259357 3.476128 4.454317 2.438390 6 7 8 9 10 6 H 0.000000 7 H 2.562420 0.000000 8 H 4.403358 4.838726 0.000000 9 C 2.718946 2.217480 3.530896 0.000000 10 H 2.306669 2.500719 4.191435 1.081710 0.000000 11 H 3.694066 2.583691 4.195472 1.084887 1.739024 12 C 3.395271 3.530908 2.217468 1.560345 2.195155 13 H 3.393733 4.191400 2.500729 2.195120 2.338294 14 H 4.430654 4.195500 2.583671 2.168071 2.881765 15 C 3.918250 3.350128 2.113531 2.906811 3.821247 16 H 4.771458 4.216156 2.431302 3.978092 4.886381 17 C 3.413535 2.113537 3.350128 2.504175 3.367039 18 H 4.033416 2.431320 4.216146 3.464003 4.259478 19 C 3.317924 4.408093 2.886488 4.301655 4.636412 20 O 4.454302 5.526163 2.977005 5.239023 5.633090 21 O 3.284300 3.931115 3.931312 4.534913 4.876518 22 C 2.220052 2.886348 4.408250 3.863231 4.016410 23 O 2.822714 2.976861 5.526335 4.522926 4.610342 11 12 13 14 15 11 H 0.000000 12 C 2.168063 0.000000 13 H 2.881738 1.081699 0.000000 14 H 2.258177 1.084888 1.739029 0.000000 15 C 3.442965 2.504167 3.367022 2.949748 0.000000 16 H 4.466559 3.463988 4.259460 3.796465 1.072153 17 C 2.949746 2.906824 3.821230 3.442994 1.396304 18 H 3.796478 3.978104 4.886361 4.466591 2.138521 19 C 5.281653 3.863284 4.016498 4.766118 2.848531 20 O 6.177885 4.522997 4.610488 5.296261 3.408674 21 O 5.447423 4.534965 4.876562 5.447492 3.101196 22 C 4.766059 4.301684 4.636387 5.281699 3.364235 23 O 5.296183 5.239042 5.633033 6.177925 4.227970 16 17 18 19 20 16 H 0.000000 17 C 2.138524 0.000000 18 H 2.452022 1.072152 0.000000 19 C 2.970444 3.364085 3.801063 0.000000 20 O 3.220148 4.227768 4.620983 1.191714 0.000000 21 O 3.173905 3.101119 3.173760 1.394035 2.269396 22 C 3.801282 2.848590 2.970500 2.294109 3.420189 23 O 4.621282 3.408800 3.220320 3.420191 4.479960 21 22 23 21 O 0.000000 22 C 1.394045 0.000000 23 O 2.269412 1.191713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254512 -1.360340 0.315788 2 6 0 1.254332 1.360355 0.315972 3 6 0 -0.345706 -0.685004 -1.085527 4 1 0 0.058924 -1.325118 -1.834516 5 6 0 -0.345735 0.685031 -1.085504 6 1 0 0.058868 1.325171 -1.834480 7 1 0 1.093424 2.419368 0.238784 8 1 0 1.093744 -2.419358 0.238464 9 6 0 2.377763 0.780305 -0.523558 10 1 0 2.340329 1.169369 -1.532183 11 1 0 3.308006 1.129243 -0.087816 12 6 0 2.377860 -0.780039 -0.523666 13 1 0 2.340452 -1.168925 -1.532349 14 1 0 3.308149 -1.128933 -0.087986 15 6 0 0.818246 -0.698246 1.433825 16 1 0 0.273978 -1.226198 2.191815 17 6 0 0.818147 0.698058 1.433922 18 1 0 0.273793 1.225823 2.191980 19 6 0 -1.456063 -1.147074 -0.221530 20 8 0 -1.869275 -2.240014 0.012825 21 8 0 -2.002919 -0.000048 0.351717 22 6 0 -1.456144 1.147035 -0.221520 23 8 0 -1.869422 2.239946 0.012842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365225 0.8946836 0.6723328 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6225032343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610368137 A.U. after 11 cycles Convg = 0.5482D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069080 0.000080518 0.000145408 2 6 0.000070543 -0.000076038 0.000143076 3 6 -0.000036272 -0.000001089 -0.000083779 4 1 -0.000013850 0.000015654 0.000021561 5 6 -0.000043909 0.000000234 -0.000080101 6 1 -0.000011044 -0.000012358 0.000021457 7 1 -0.000005795 0.000058160 -0.000022633 8 1 -0.000007070 -0.000062120 -0.000022730 9 6 -0.000069861 -0.000072727 -0.000035758 10 1 0.000017870 -0.000009432 0.000027288 11 1 0.000055120 0.000038418 0.000000618 12 6 -0.000071947 0.000081524 -0.000037483 13 1 0.000018229 0.000001915 0.000020919 14 1 0.000054932 -0.000037564 -0.000000916 15 6 -0.000016008 -0.000064142 -0.000085241 16 1 -0.000008965 -0.000016611 0.000027192 17 6 -0.000014060 0.000063169 -0.000088830 18 1 -0.000008000 0.000017799 0.000027331 19 6 0.000037492 0.000130413 -0.000087822 20 8 0.000033525 -0.000015908 0.000007732 21 8 -0.000126895 0.000005851 0.000182985 22 6 0.000044415 -0.000138952 -0.000087979 23 8 0.000032470 0.000013287 0.000007705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182985 RMS 0.000061300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088447 RMS 0.000014471 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 --- -0.02385 0.00035 0.00131 0.00297 0.00350 Eigenvalues --- 0.00444 0.00566 0.00603 0.00780 0.00965 Eigenvalues --- 0.01035 0.01051 0.01241 0.01298 0.01411 Eigenvalues --- 0.01488 0.01763 0.01954 0.02101 0.02156 Eigenvalues --- 0.02219 0.02491 0.02546 0.02755 0.02773 Eigenvalues --- 0.03733 0.03794 0.04060 0.04189 0.04288 Eigenvalues --- 0.05574 0.05581 0.07332 0.07412 0.07863 Eigenvalues --- 0.07905 0.09098 0.09913 0.10168 0.10363 Eigenvalues --- 0.11778 0.14491 0.15884 0.17879 0.19477 Eigenvalues --- 0.22176 0.23513 0.23963 0.24238 0.24938 Eigenvalues --- 0.25837 0.25957 0.27676 0.27888 0.28399 Eigenvalues --- 0.29380 0.30696 0.31416 0.33882 0.34185 Eigenvalues --- 0.44804 0.83869 0.86424 Eigenvectors required to have negative eigenvalues: R1 R7 R15 R22 R12 1 0.31549 0.31521 0.22394 0.22390 0.17483 R6 R2 R8 R16 R23 1 0.17449 0.15858 0.15836 0.12764 0.12712 RFO step: Lambda0=2.696972344D-07 Lambda=-6.22241027D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026624 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21729 0.00002 0.00000 -0.00090 -0.00090 4.21639 R2 4.64983 0.00001 0.00000 0.00060 0.00060 4.65043 R3 2.02945 0.00005 0.00000 0.00020 0.00020 2.02965 R4 2.86799 0.00001 0.00000 0.00003 0.00003 2.86802 R5 2.59017 -0.00004 0.00000 0.00015 0.00015 2.59031 R6 5.23744 0.00000 0.00000 -0.00155 -0.00155 5.23589 R7 4.21727 0.00002 0.00000 -0.00097 -0.00097 4.21630 R8 4.64996 0.00001 0.00000 0.00040 0.00040 4.65036 R9 2.02946 0.00004 0.00000 0.00019 0.00019 2.02965 R10 2.86801 0.00001 0.00000 0.00002 0.00002 2.86803 R11 2.59017 -0.00004 0.00000 0.00015 0.00015 2.59032 R12 5.23733 0.00000 0.00000 -0.00142 -0.00142 5.23591 R13 2.01276 -0.00004 0.00000 -0.00005 -0.00005 2.01272 R14 2.58899 -0.00006 0.00000 0.00021 0.00021 2.58920 R15 4.93973 0.00002 0.00000 -0.00078 -0.00078 4.93894 R16 5.25824 0.00001 0.00000 -0.00025 -0.00025 5.25799 R17 5.22648 0.00000 0.00000 0.00028 0.00028 5.22676 R18 5.24449 -0.00001 0.00000 -0.00064 -0.00064 5.24385 R19 2.79839 -0.00001 0.00000 -0.00015 -0.00015 2.79824 R20 5.13814 0.00000 0.00000 0.00131 0.00131 5.13945 R21 2.01276 -0.00003 0.00000 -0.00004 -0.00004 2.01271 R22 4.93969 0.00002 0.00000 -0.00083 -0.00083 4.93886 R23 5.25816 0.00001 0.00000 -0.00032 -0.00032 5.25784 R24 5.22640 0.00000 0.00000 -0.00010 -0.00010 5.22630 R25 5.24456 -0.00001 0.00000 -0.00077 -0.00077 5.24379 R26 2.79840 -0.00001 0.00000 -0.00015 -0.00015 2.79825 R27 5.13806 0.00000 0.00000 0.00132 0.00132 5.13938 R28 2.04414 -0.00002 0.00000 -0.00011 -0.00011 2.04402 R29 2.05014 0.00006 0.00000 0.00021 0.00021 2.05035 R30 2.94862 -0.00005 0.00000 -0.00027 -0.00027 2.94836 R31 2.04412 -0.00001 0.00000 -0.00009 -0.00009 2.04402 R32 2.05014 0.00006 0.00000 0.00021 0.00021 2.05035 R33 2.02607 0.00003 0.00000 0.00007 0.00007 2.02615 R34 2.63863 0.00005 0.00000 -0.00014 -0.00014 2.63849 R35 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Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001650 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.762786D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2317 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4606 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5177 -DE/DX = 0.0 ! ! R5 R(1,15) 1.3707 -DE/DX = 0.0 ! ! R6 R(1,19) 2.7715 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2317 -DE/DX = 0.0 ! ! R8 R(2,6) 2.4607 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0739 -DE/DX = 0.0 ! ! R10 R(2,9) 1.5177 -DE/DX = 0.0 ! ! R11 R(2,17) 1.3707 -DE/DX = 0.0 ! ! R12 R(2,22) 2.7715 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0651 -DE/DX = 0.0 ! ! R14 R(3,5) 1.37 -DE/DX = -0.0001 ! ! R15 R(3,8) 2.614 -DE/DX = 0.0 ! ! R16 R(3,12) 2.7825 -DE/DX = 0.0 ! ! R17 R(3,13) 2.7657 -DE/DX = 0.0 ! ! R18 R(3,15) 2.7753 -DE/DX = 0.0 ! ! R19 R(3,19) 1.4808 -DE/DX = 0.0 ! ! R20 R(4,12) 2.719 -DE/DX = 0.0 ! ! R21 R(5,6) 1.0651 -DE/DX = 0.0 ! ! R22 R(5,7) 2.614 -DE/DX = 0.0 ! ! R23 R(5,9) 2.7825 -DE/DX = 0.0 ! ! R24 R(5,10) 2.7657 -DE/DX = 0.0 ! ! R25 R(5,17) 2.7753 -DE/DX = 0.0 ! ! R26 R(5,22) 1.4809 -DE/DX = 0.0 ! ! R27 R(6,9) 2.7189 -DE/DX = 0.0 ! ! R28 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R29 R(9,11) 1.0849 -DE/DX = 0.0001 ! ! R30 R(9,12) 1.5603 -DE/DX = -0.0001 ! ! R31 R(12,13) 1.0817 -DE/DX = 0.0 ! ! R32 R(12,14) 1.0849 -DE/DX = 0.0001 ! ! R33 R(15,16) 1.0722 -DE/DX = 0.0 ! ! R34 R(15,17) 1.3963 -DE/DX = 0.0 ! ! R35 R(17,18) 1.0722 -DE/DX = 0.0 ! ! R36 R(19,20) 1.1917 -DE/DX = 0.0 ! ! R37 R(19,21) 1.394 -DE/DX = 0.0 ! ! R38 R(21,22) 1.394 -DE/DX = 0.0 ! ! R39 R(22,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(4,1,8) 83.0188 -DE/DX = 0.0 ! ! A2 A(4,1,15) 123.4538 -DE/DX = 0.0 ! ! A3 A(4,1,19) 49.7794 -DE/DX = 0.0 ! ! A4 A(8,1,12) 116.6172 -DE/DX = 0.0 ! ! A5 A(8,1,15) 119.1711 -DE/DX = 0.0 ! ! A6 A(8,1,19) 85.1535 -DE/DX = 0.0 ! ! A7 A(12,1,15) 120.1368 -DE/DX = 0.0 ! ! A8 A(12,1,19) 125.9614 -DE/DX = 0.0 ! ! A9 A(15,1,19) 79.0286 -DE/DX = 0.0 ! ! A10 A(6,2,7) 83.0211 -DE/DX = 0.0 ! ! A11 A(6,2,17) 123.4557 -DE/DX = 0.0 ! ! A12 A(6,2,22) 49.7797 -DE/DX = 0.0 ! ! A13 A(7,2,9) 116.6173 -DE/DX = 0.0 ! ! A14 A(7,2,17) 119.1712 -DE/DX = 0.0 ! ! A15 A(7,2,22) 85.1487 -DE/DX = 0.0 ! ! A16 A(9,2,17) 120.1367 -DE/DX = 0.0 ! ! A17 A(9,2,22) 125.9612 -DE/DX = 0.0 ! ! A18 A(17,2,22) 79.0334 -DE/DX = 0.0 ! ! A19 A(1,3,5) 107.6148 -DE/DX = 0.0 ! ! A20 A(1,3,13) 49.6154 -DE/DX = 0.0 ! ! A21 A(4,3,5) 126.9419 -DE/DX = 0.0 ! ! A22 A(4,3,8) 75.4177 -DE/DX = 0.0 ! ! A23 A(4,3,13) 54.0041 -DE/DX = 0.0 ! ! A24 A(4,3,15) 118.4352 -DE/DX = 0.0 ! ! A25 A(4,3,19) 120.5047 -DE/DX = 0.0 ! ! A26 A(5,3,8) 131.5668 -DE/DX = 0.0 ! ! A27 A(5,3,12) 91.9583 -DE/DX = 0.0 ! ! A28 A(5,3,13) 100.0783 -DE/DX = 0.0 ! ! A29 A(5,3,15) 90.273 -DE/DX = 0.0 ! ! A30 A(5,3,19) 108.1802 -DE/DX = 0.0 ! ! A31 A(8,3,12) 48.3993 -DE/DX = 0.0 ! ! A32 A(8,3,13) 55.3132 -DE/DX = 0.0 ! ! A33 A(8,3,15) 46.0592 -DE/DX = 0.0 ! ! A34 A(8,3,19) 84.8567 -DE/DX = 0.0 ! ! A35 A(12,3,15) 53.56 -DE/DX = 0.0 ! ! A36 A(12,3,19) 127.2615 -DE/DX = 0.0 ! ! A37 A(13,3,15) 74.8403 -DE/DX = 0.0 ! ! A38 A(13,3,19) 140.1662 -DE/DX = 0.0 ! ! A39 A(15,3,19) 77.4869 -DE/DX = 0.0 ! ! A40 A(2,5,3) 107.614 -DE/DX = 0.0 ! ! A41 A(2,5,10) 49.6163 -DE/DX = 0.0 ! ! A42 A(3,5,6) 126.9409 -DE/DX = 0.0 ! ! A43 A(3,5,7) 131.5661 -DE/DX = 0.0 ! ! A44 A(3,5,9) 91.9612 -DE/DX = 0.0 ! ! A45 A(3,5,10) 100.0845 -DE/DX = 0.0 ! ! A46 A(3,5,17) 90.2693 -DE/DX = 0.0 ! ! A47 A(3,5,22) 108.1805 -DE/DX = 0.0 ! ! A48 A(6,5,7) 75.4245 -DE/DX = 0.0 ! ! A49 A(6,5,10) 54.002 -DE/DX = 0.0 ! ! A50 A(6,5,17) 118.4397 -DE/DX = 0.0 ! ! A51 A(6,5,22) 120.5046 -DE/DX = 0.0 ! ! A52 A(7,5,9) 48.4002 -DE/DX = 0.0 ! ! A53 A(7,5,10) 55.3137 -DE/DX = 0.0 ! ! A54 A(7,5,17) 46.0591 -DE/DX = 0.0 ! ! A55 A(7,5,22) 84.8513 -DE/DX = 0.0 ! ! A56 A(9,5,17) 53.5602 -DE/DX = 0.0 ! ! A57 A(9,5,22) 127.26 -DE/DX = 0.0 ! ! A58 A(10,5,17) 74.8407 -DE/DX = 0.0 ! ! A59 A(10,5,22) 140.1611 -DE/DX = 0.0 ! ! A60 A(17,5,22) 77.4879 -DE/DX = 0.0 ! ! A61 A(2,9,10) 110.6531 -DE/DX = 0.0 ! ! A62 A(2,9,11) 106.8345 -DE/DX = 0.0 ! ! A63 A(2,9,12) 112.4749 -DE/DX = 0.0 ! ! A64 A(5,9,11) 158.6545 -DE/DX = 0.0 ! ! A65 A(5,9,12) 88.0404 -DE/DX = 0.0 ! ! A66 A(6,9,10) 56.5534 -DE/DX = 0.0 ! ! A67 A(6,9,11) 149.3718 -DE/DX = 0.0 ! ! A68 A(6,9,12) 101.5612 -DE/DX = 0.0 ! ! A69 A(10,9,11) 106.7681 -DE/DX = 0.0 ! ! A70 A(10,9,12) 111.0763 -DE/DX = 0.0 ! ! A71 A(11,9,12) 108.7603 -DE/DX = 0.0 ! ! A72 A(1,12,9) 112.4748 -DE/DX = 0.0 ! ! A73 A(1,12,13) 110.6538 -DE/DX = 0.0 ! ! A74 A(1,12,14) 106.8345 -DE/DX = 0.0 ! ! A75 A(3,12,9) 88.0401 -DE/DX = 0.0 ! ! A76 A(3,12,14) 158.6538 -DE/DX = 0.0 ! ! A77 A(4,12,9) 101.5634 -DE/DX = 0.0 ! ! A78 A(4,12,13) 56.5553 -DE/DX = 0.0 ! ! A79 A(4,12,14) 149.3695 -DE/DX = 0.0 ! ! A80 A(9,12,13) 111.0742 -DE/DX = 0.0 ! ! A81 A(9,12,14) 108.7609 -DE/DX = 0.0 ! ! A82 A(13,12,14) 106.7693 -DE/DX = 0.0 ! ! A83 A(1,15,16) 120.0259 -DE/DX = 0.0 ! ! A84 A(1,15,17) 118.8899 -DE/DX = 0.0 ! ! A85 A(3,15,16) 115.5458 -DE/DX = 0.0 ! ! A86 A(3,15,17) 89.7285 -DE/DX = 0.0 ! ! A87 A(16,15,17) 119.4943 -DE/DX = 0.0 ! ! A88 A(2,17,15) 118.8892 -DE/DX = 0.0 ! ! A89 A(2,17,18) 120.0268 -DE/DX = 0.0 ! ! A90 A(5,17,15) 89.7291 -DE/DX = 0.0 ! ! A91 A(5,17,18) 115.5465 -DE/DX = 0.0 ! ! A92 A(15,17,18) 119.4941 -DE/DX = 0.0 ! ! A93 A(1,19,20) 103.3215 -DE/DX = 0.0 ! ! A94 A(1,19,21) 111.5459 -DE/DX = 0.0 ! ! A95 A(3,19,20) 131.3682 -DE/DX = 0.0 ! ! A96 A(3,19,21) 106.1003 -DE/DX = 0.0 ! ! A97 A(20,19,21) 122.529 -DE/DX = 0.0 ! ! A98 A(19,21,22) 110.7377 -DE/DX = -0.0001 ! ! A99 A(2,22,21) 111.5416 -DE/DX = 0.0 ! ! A100 A(2,22,23) 103.3225 -DE/DX = 0.0 ! ! A101 A(5,22,21) 106.0992 -DE/DX = 0.0 ! ! A102 A(5,22,23) 131.3685 -DE/DX = 0.0 ! ! A103 A(21,22,23) 122.5298 -DE/DX = 0.0 ! ! D1 D(8,1,12,9) 170.5187 -DE/DX = 0.0 ! ! D2 D(8,1,12,13) 45.6427 -DE/DX = 0.0 ! ! D3 D(8,1,12,14) -70.2187 -DE/DX = 0.0 ! ! D4 D(15,1,12,9) -32.358 -DE/DX = 0.0 ! ! D5 D(15,1,12,13) -157.234 -DE/DX = 0.0 ! ! D6 D(15,1,12,14) 86.9046 -DE/DX = 0.0 ! ! D7 D(19,1,12,9) 66.2286 -DE/DX = 0.0 ! ! D8 D(19,1,12,13) -58.6474 -DE/DX = 0.0 ! ! D9 D(19,1,12,14) -174.5088 -DE/DX = 0.0 ! ! D10 D(4,1,15,16) 98.1471 -DE/DX = 0.0 ! ! D11 D(4,1,15,17) -67.4092 -DE/DX = 0.0 ! ! D12 D(8,1,15,16) -3.5063 -DE/DX = 0.0 ! ! D13 D(8,1,15,17) -169.0626 -DE/DX = 0.0 ! ! D14 D(12,1,15,16) -160.0511 -DE/DX = 0.0 ! ! D15 D(12,1,15,17) 34.3926 -DE/DX = 0.0 ! ! D16 D(19,1,15,16) 74.5601 -DE/DX = 0.0 ! ! D17 D(19,1,15,17) -90.9962 -DE/DX = 0.0 ! ! D18 D(4,1,19,20) 102.8535 -DE/DX = 0.0 ! ! D19 D(4,1,19,21) -123.7059 -DE/DX = 0.0 ! ! D20 D(8,1,19,20) 17.9048 -DE/DX = 0.0 ! ! D21 D(8,1,19,21) 151.3453 -DE/DX = 0.0 ! ! D22 D(12,1,19,20) 137.5081 -DE/DX = 0.0 ! ! D23 D(12,1,19,21) -89.0513 -DE/DX = 0.0 ! ! D24 D(15,1,19,20) -103.0736 -DE/DX = 0.0 ! ! D25 D(15,1,19,21) 30.367 -DE/DX = 0.0 ! ! D26 D(7,2,9,10) -45.6395 -DE/DX = 0.0 ! ! D27 D(7,2,9,11) 70.2202 -DE/DX = 0.0 ! ! D28 D(7,2,9,12) -170.5179 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) 157.237 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) -86.9034 -DE/DX = 0.0 ! ! D31 D(17,2,9,12) 32.3586 -DE/DX = 0.0 ! ! D32 D(22,2,9,10) 58.6436 -DE/DX = 0.0 ! ! D33 D(22,2,9,11) 174.5033 -DE/DX = 0.0 ! ! D34 D(22,2,9,12) -66.2348 -DE/DX = 0.0 ! ! D35 D(6,2,17,15) 67.405 -DE/DX = 0.0 ! ! D36 D(6,2,17,18) -98.1508 -DE/DX = 0.0 ! ! D37 D(7,2,17,15) 169.063 -DE/DX = 0.0 ! ! D38 D(7,2,17,18) 3.5072 -DE/DX = 0.0 ! ! D39 D(9,2,17,15) -34.392 -DE/DX = 0.0 ! ! D40 D(9,2,17,18) 160.0522 -DE/DX = 0.0 ! ! D41 D(22,2,17,15) 90.9994 -DE/DX = 0.0 ! ! D42 D(22,2,17,18) -74.5565 -DE/DX = 0.0 ! ! D43 D(6,2,22,21) 123.707 -DE/DX = 0.0 ! ! D44 D(6,2,22,23) -102.8538 -DE/DX = 0.0 ! ! D45 D(7,2,22,21) -151.3372 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -17.8979 -DE/DX = 0.0 ! ! D47 D(9,2,22,21) 89.0632 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) -137.4975 -DE/DX = 0.0 ! ! D49 D(17,2,22,21) -30.3585 -DE/DX = 0.0 ! ! D50 D(17,2,22,23) 103.0807 -DE/DX = 0.0 ! ! D51 D(12,3,4,1) 30.3047 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) -0.005 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 102.8304 -DE/DX = 0.0 ! ! D54 D(1,3,5,7) -1.4091 -DE/DX = 0.0 ! ! D55 D(1,3,5,9) 29.5509 -DE/DX = 0.0 ! ! D56 D(1,3,5,10) 50.6509 -DE/DX = 0.0 ! ! D57 D(1,3,5,17) -23.9956 -DE/DX = 0.0 ! ! D58 D(1,3,5,22) -100.9051 -DE/DX = 0.0 ! ! D59 D(4,3,5,2) -102.8352 -DE/DX = 0.0 ! ! D60 D(4,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D61 D(4,3,5,7) -104.2393 -DE/DX = 0.0 ! ! D62 D(4,3,5,9) -73.2793 -DE/DX = 0.0 ! ! D63 D(4,3,5,10) -52.1792 -DE/DX = 0.0 ! ! D64 D(4,3,5,17) -126.8258 -DE/DX = 0.0 ! ! D65 D(4,3,5,22) 156.2647 -DE/DX = 0.0 ! ! D66 D(8,3,5,2) 1.3947 -DE/DX = 0.0 ! ! D67 D(8,3,5,6) 104.2301 -DE/DX = 0.0 ! ! D68 D(8,3,5,7) -0.0094 -DE/DX = 0.0 ! ! D69 D(8,3,5,9) 30.9506 -DE/DX = 0.0 ! ! D70 D(8,3,5,10) 52.0506 -DE/DX = 0.0 ! ! D71 D(8,3,5,17) -22.5959 -DE/DX = 0.0 ! ! D72 D(8,3,5,22) -99.5054 -DE/DX = 0.0 ! ! D73 D(12,3,5,2) -29.5578 -DE/DX = 0.0 ! ! D74 D(12,3,5,6) 73.2776 -DE/DX = 0.0 ! ! D75 D(12,3,5,7) -30.9619 -DE/DX = 0.0 ! ! D76 D(12,3,5,9) -0.0019 -DE/DX = 0.0 ! ! D77 D(12,3,5,10) 21.0982 -DE/DX = 0.0 ! ! D78 D(12,3,5,17) -53.5484 -DE/DX = 0.0 ! ! D79 D(12,3,5,22) -130.4579 -DE/DX = 0.0 ! ! D80 D(13,3,5,2) -50.6583 -DE/DX = 0.0 ! ! D81 D(13,3,5,6) 52.1771 -DE/DX = 0.0 ! ! D82 D(13,3,5,7) -52.0624 -DE/DX = 0.0 ! ! D83 D(13,3,5,9) -21.1025 -DE/DX = 0.0 ! ! D84 D(13,3,5,10) -0.0024 -DE/DX = 0.0 ! ! D85 D(13,3,5,17) -74.6489 -DE/DX = 0.0 ! ! D86 D(13,3,5,22) -151.5584 -DE/DX = 0.0 ! ! D87 D(15,3,5,2) 23.9887 -DE/DX = 0.0 ! ! D88 D(15,3,5,6) 126.8241 -DE/DX = 0.0 ! ! D89 D(15,3,5,7) 22.5845 -DE/DX = 0.0 ! ! D90 D(15,3,5,9) 53.5445 -DE/DX = 0.0 ! ! D91 D(15,3,5,10) 74.6446 -DE/DX = 0.0 ! ! D92 D(15,3,5,17) -0.0019 -DE/DX = 0.0 ! ! D93 D(15,3,5,22) -76.9115 -DE/DX = 0.0 ! ! D94 D(19,3,5,2) 100.8985 -DE/DX = 0.0 ! ! D95 D(19,3,5,6) -156.2661 -DE/DX = 0.0 ! ! D96 D(19,3,5,7) 99.4943 -DE/DX = 0.0 ! ! D97 D(19,3,5,9) 130.4543 -DE/DX = 0.0 ! ! D98 D(19,3,5,10) 151.5544 -DE/DX = 0.0 ! ! D99 D(19,3,5,17) 76.9079 -DE/DX = 0.0 ! ! D100 D(19,3,5,22) -0.0017 -DE/DX = 0.0 ! ! D101 D(5,3,12,9) 0.0034 -DE/DX = 0.0 ! ! D102 D(5,3,12,14) 142.8024 -DE/DX = 0.0 ! ! D103 D(8,3,12,9) -149.026 -DE/DX = 0.0 ! ! D104 D(8,3,12,14) -6.227 -DE/DX = 0.0 ! ! D105 D(15,3,12,9) -88.8896 -DE/DX = 0.0 ! ! D106 D(15,3,12,14) 53.9093 -DE/DX = 0.0 ! ! D107 D(19,3,12,9) -114.7217 -DE/DX = 0.0 ! ! D108 D(19,3,12,14) 28.0772 -DE/DX = 0.0 ! ! D109 D(4,3,15,16) -103.7611 -DE/DX = 0.0 ! ! D110 D(4,3,15,17) 133.3219 -DE/DX = 0.0 ! ! D111 D(5,3,15,16) 122.9209 -DE/DX = 0.0 ! ! D112 D(5,3,15,17) 0.0038 -DE/DX = 0.0 ! ! D113 D(8,3,15,16) -80.6076 -DE/DX = 0.0 ! ! D114 D(8,3,15,17) 156.4753 -DE/DX = 0.0 ! ! D115 D(12,3,15,16) -144.8464 -DE/DX = 0.0 ! ! D116 D(12,3,15,17) 92.2366 -DE/DX = 0.0 ! ! D117 D(13,3,15,16) -136.7085 -DE/DX = 0.0 ! ! D118 D(13,3,15,17) 100.3744 -DE/DX = 0.0 ! ! D119 D(19,3,15,16) 14.346 -DE/DX = 0.0 ! ! D120 D(19,3,15,17) -108.571 -DE/DX = 0.0 ! ! D121 D(4,3,19,20) 17.5112 -DE/DX = 0.0 ! ! D122 D(4,3,19,21) -163.0706 -DE/DX = 0.0 ! ! D123 D(5,3,19,20) 175.588 -DE/DX = 0.0 ! ! D124 D(5,3,19,21) -4.9937 -DE/DX = 0.0 ! ! D125 D(8,3,19,20) -52.2199 -DE/DX = 0.0 ! ! D126 D(8,3,19,21) 127.1983 -DE/DX = 0.0 ! ! D127 D(12,3,19,20) -77.2535 -DE/DX = 0.0 ! ! D128 D(12,3,19,21) 102.1648 -DE/DX = 0.0 ! ! D129 D(13,3,19,20) -51.4724 -DE/DX = 0.0 ! ! D130 D(13,3,19,21) 127.9458 -DE/DX = 0.0 ! ! D131 D(15,3,19,20) -98.2965 -DE/DX = 0.0 ! ! D132 D(15,3,19,21) 81.1217 -DE/DX = 0.0 ! ! D133 D(9,5,6,2) -30.3032 -DE/DX = 0.0 ! ! D134 D(3,5,9,11) -142.797 -DE/DX = 0.0 ! ! D135 D(3,5,9,12) 0.0034 -DE/DX = 0.0 ! ! D136 D(7,5,9,11) 6.2251 -DE/DX = 0.0 ! ! D137 D(7,5,9,12) 149.0255 -DE/DX = 0.0 ! ! D138 D(17,5,9,11) -53.9107 -DE/DX = 0.0 ! ! D139 D(17,5,9,12) 88.8897 -DE/DX = 0.0 ! ! D140 D(22,5,9,11) -28.0695 -DE/DX = 0.0 ! ! D141 D(22,5,9,12) 114.7309 -DE/DX = 0.0 ! ! D142 D(3,5,17,15) 0.0038 -DE/DX = 0.0 ! ! D143 D(3,5,17,18) -122.9135 -DE/DX = 0.0 ! ! D144 D(6,5,17,15) -133.3126 -DE/DX = 0.0 ! ! D145 D(6,5,17,18) 103.7701 -DE/DX = 0.0 ! ! D146 D(7,5,17,15) -156.4752 -DE/DX = 0.0 ! ! D147 D(7,5,17,18) 80.6074 -DE/DX = 0.0 ! ! D148 D(9,5,17,15) -92.2353 -DE/DX = 0.0 ! ! D149 D(9,5,17,18) 144.8474 -DE/DX = 0.0 ! ! D150 D(10,5,17,15) -100.3742 -DE/DX = 0.0 ! ! D151 D(10,5,17,18) 136.7085 -DE/DX = 0.0 ! ! D152 D(22,5,17,15) 108.5798 -DE/DX = 0.0 ! ! D153 D(22,5,17,18) -14.3375 -DE/DX = 0.0 ! ! D154 D(3,5,22,21) 4.9964 -DE/DX = 0.0 ! ! D155 D(3,5,22,23) -175.5866 -DE/DX = 0.0 ! ! D156 D(6,5,22,21) 163.0713 -DE/DX = 0.0 ! ! D157 D(6,5,22,23) -17.5118 -DE/DX = 0.0 ! ! D158 D(7,5,22,21) -127.1931 -DE/DX = 0.0 ! ! D159 D(7,5,22,23) 52.2239 -DE/DX = 0.0 ! ! D160 D(9,5,22,21) -102.1655 -DE/DX = 0.0 ! ! D161 D(9,5,22,23) 77.2514 -DE/DX = 0.0 ! ! D162 D(10,5,22,21) -127.9494 -DE/DX = 0.0 ! ! D163 D(10,5,22,23) 51.4675 -DE/DX = 0.0 ! ! D164 D(17,5,22,21) -81.1153 -DE/DX = 0.0 ! ! D165 D(17,5,22,23) 98.3017 -DE/DX = 0.0 ! ! D166 D(2,9,12,1) -0.0004 -DE/DX = 0.0 ! ! D167 D(2,9,12,3) 48.4265 -DE/DX = 0.0 ! ! D168 D(2,9,12,4) 66.2476 -DE/DX = 0.0 ! ! D169 D(2,9,12,13) 124.6447 -DE/DX = 0.0 ! ! D170 D(2,9,12,14) -118.1333 -DE/DX = 0.0 ! ! D171 D(5,9,12,1) -48.4286 -DE/DX = 0.0 ! ! D172 D(5,9,12,3) -0.0017 -DE/DX = 0.0 ! ! D173 D(5,9,12,4) 17.8194 -DE/DX = 0.0 ! ! D174 D(5,9,12,13) 76.2165 -DE/DX = 0.0 ! ! D175 D(5,9,12,14) -166.5615 -DE/DX = 0.0 ! ! D176 D(6,9,12,1) -66.2519 -DE/DX = 0.0 ! ! D177 D(6,9,12,3) -17.825 -DE/DX = 0.0 ! ! D178 D(6,9,12,4) -0.0039 -DE/DX = 0.0 ! ! D179 D(6,9,12,13) 58.3932 -DE/DX = 0.0 ! ! D180 D(6,9,12,14) 175.6152 -DE/DX = 0.0 ! ! D181 D(10,9,12,1) -124.6464 -DE/DX = 0.0 ! ! D182 D(10,9,12,3) -76.2194 -DE/DX = 0.0 ! ! D183 D(10,9,12,4) -58.3984 -DE/DX = 0.0 ! ! D184 D(10,9,12,13) -0.0012 -DE/DX = 0.0 ! ! D185 D(10,9,12,14) 117.2208 -DE/DX = 0.0 ! ! D186 D(11,9,12,1) 118.1321 -DE/DX = 0.0 ! ! D187 D(11,9,12,3) 166.5591 -DE/DX = 0.0 ! ! D188 D(11,9,12,4) -175.6199 -DE/DX = 0.0 ! ! D189 D(11,9,12,13) -117.2227 -DE/DX = 0.0 ! ! D190 D(11,9,12,14) -0.0007 -DE/DX = 0.0 ! ! D191 D(1,15,17,2) -0.0005 -DE/DX = 0.0 ! ! D192 D(1,15,17,5) 46.11 -DE/DX = 0.0 ! ! D193 D(1,15,17,18) 165.6336 -DE/DX = 0.0 ! ! D194 D(3,15,17,2) -46.1124 -DE/DX = 0.0 ! ! D195 D(3,15,17,5) -0.0019 -DE/DX = 0.0 ! ! D196 D(3,15,17,18) 119.5217 -DE/DX = 0.0 ! ! D197 D(16,15,17,2) -165.6348 -DE/DX = 0.0 ! ! D198 D(16,15,17,5) -119.5243 -DE/DX = 0.0 ! ! D199 D(16,15,17,18) -0.0007 -DE/DX = 0.0 ! ! D200 D(1,19,21,22) 64.7834 -DE/DX = 0.0 ! ! D201 D(3,19,21,22) 8.3696 -DE/DX = 0.0 ! ! D202 D(20,19,21,22) -172.1482 -DE/DX = 0.0 ! ! D203 D(19,21,22,2) -64.7854 -DE/DX = 0.0 ! ! D204 D(19,21,22,5) -8.3705 -DE/DX = 0.0 ! ! D205 D(19,21,22,23) 172.1485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277538 -1.360963 0.320362 2 6 0 1.278789 1.359732 0.319961 3 6 0 -0.316841 -0.685090 -1.087334 4 1 0 0.090373 -1.325579 -1.834600 5 6 0 -0.316150 0.684945 -1.087605 6 1 0 0.091711 1.324710 -1.835134 7 1 0 1.118741 2.418812 0.241918 8 1 0 1.116516 -2.419913 0.242638 9 6 0 2.405183 0.778911 -0.515052 10 1 0 2.371892 1.167775 -1.523899 11 1 0 3.333902 1.127454 -0.075757 12 6 0 2.404460 -0.781434 -0.514825 13 1 0 2.370785 -1.170518 -1.523563 14 1 0 3.332857 -1.130722 -0.075442 15 6 0 0.837260 -0.698397 1.436545 16 1 0 0.289759 -1.225899 2.192518 17 6 0 0.837895 0.697907 1.436342 18 1 0 0.290864 1.226122 2.192156 19 6 0 -1.430806 -1.146390 -0.227580 20 8 0 -1.845504 -2.239061 0.005395 21 8 0 -1.979292 0.001048 0.343282 22 6 0 -1.429680 1.147719 -0.228062 23 8 0 -1.843295 2.240898 0.004450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720696 0.000000 3 C 2.231694 2.950901 0.000000 4 H 2.460584 3.642165 1.065108 0.000000 5 C 2.950924 2.231684 1.370035 2.182995 0.000000 6 H 3.642140 2.460654 2.182983 2.650289 1.065104 7 H 3.783923 1.073944 3.669063 4.403401 2.613971 8 H 1.073939 3.783917 2.613991 2.562315 3.669090 9 C 2.559015 1.517684 3.143282 3.395354 2.782499 10 H 3.315633 2.152103 3.294387 3.393918 2.765691 11 H 3.252347 2.105715 4.199587 4.430731 3.813467 12 C 1.517677 2.559023 2.782540 2.718988 3.143256 13 H 2.152096 3.315601 2.765732 2.306744 3.294302 14 H 2.105708 3.252369 3.813504 3.694091 4.199569 15 C 1.370658 2.382772 2.775264 3.413442 3.100859 16 H 2.121066 3.342176 3.379034 4.033283 3.844172 17 C 2.382780 1.370659 3.100812 3.918207 2.775301 18 H 3.342177 2.121075 3.844098 4.771388 3.379079 19 C 2.771536 3.731267 1.480842 2.220048 2.309954 20 O 3.259395 4.776136 2.438379 2.822703 3.476116 21 O 3.530233 3.530108 2.298084 3.284300 2.298085 22 C 3.731391 2.771476 2.309967 3.317940 1.480852 23 O 4.776275 3.259357 3.476128 4.454317 2.438390 6 7 8 9 10 6 H 0.000000 7 H 2.562420 0.000000 8 H 4.403358 4.838726 0.000000 9 C 2.718946 2.217480 3.530896 0.000000 10 H 2.306669 2.500719 4.191435 1.081710 0.000000 11 H 3.694066 2.583691 4.195472 1.084887 1.739024 12 C 3.395271 3.530908 2.217468 1.560345 2.195155 13 H 3.393733 4.191400 2.500729 2.195120 2.338294 14 H 4.430654 4.195500 2.583671 2.168071 2.881765 15 C 3.918250 3.350128 2.113531 2.906811 3.821247 16 H 4.771458 4.216156 2.431302 3.978092 4.886381 17 C 3.413535 2.113537 3.350128 2.504175 3.367039 18 H 4.033416 2.431320 4.216146 3.464003 4.259478 19 C 3.317924 4.408093 2.886488 4.301655 4.636412 20 O 4.454302 5.526163 2.977005 5.239023 5.633090 21 O 3.284300 3.931115 3.931312 4.534913 4.876518 22 C 2.220052 2.886348 4.408250 3.863231 4.016410 23 O 2.822714 2.976861 5.526335 4.522926 4.610342 11 12 13 14 15 11 H 0.000000 12 C 2.168063 0.000000 13 H 2.881738 1.081699 0.000000 14 H 2.258177 1.084888 1.739029 0.000000 15 C 3.442965 2.504167 3.367022 2.949748 0.000000 16 H 4.466559 3.463988 4.259460 3.796465 1.072153 17 C 2.949746 2.906824 3.821230 3.442994 1.396304 18 H 3.796478 3.978104 4.886361 4.466591 2.138521 19 C 5.281653 3.863284 4.016498 4.766118 2.848531 20 O 6.177885 4.522997 4.610488 5.296261 3.408674 21 O 5.447423 4.534965 4.876562 5.447492 3.101196 22 C 4.766059 4.301684 4.636387 5.281699 3.364235 23 O 5.296183 5.239042 5.633033 6.177925 4.227970 16 17 18 19 20 16 H 0.000000 17 C 2.138524 0.000000 18 H 2.452022 1.072152 0.000000 19 C 2.970444 3.364085 3.801063 0.000000 20 O 3.220148 4.227768 4.620983 1.191714 0.000000 21 O 3.173905 3.101119 3.173760 1.394035 2.269396 22 C 3.801282 2.848590 2.970500 2.294109 3.420189 23 O 4.621282 3.408800 3.220320 3.420191 4.479960 21 22 23 21 O 0.000000 22 C 1.394045 0.000000 23 O 2.269412 1.191713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254512 -1.360340 0.315788 2 6 0 1.254332 1.360355 0.315972 3 6 0 -0.345706 -0.685004 -1.085527 4 1 0 0.058924 -1.325118 -1.834516 5 6 0 -0.345735 0.685031 -1.085504 6 1 0 0.058868 1.325171 -1.834480 7 1 0 1.093424 2.419368 0.238784 8 1 0 1.093744 -2.419358 0.238464 9 6 0 2.377763 0.780305 -0.523558 10 1 0 2.340329 1.169369 -1.532183 11 1 0 3.308006 1.129243 -0.087816 12 6 0 2.377860 -0.780039 -0.523666 13 1 0 2.340452 -1.168925 -1.532349 14 1 0 3.308149 -1.128933 -0.087986 15 6 0 0.818246 -0.698246 1.433825 16 1 0 0.273978 -1.226198 2.191815 17 6 0 0.818147 0.698058 1.433922 18 1 0 0.273793 1.225823 2.191980 19 6 0 -1.456063 -1.147074 -0.221530 20 8 0 -1.869275 -2.240014 0.012825 21 8 0 -2.002919 -0.000048 0.351717 22 6 0 -1.456144 1.147035 -0.221520 23 8 0 -1.869422 2.239946 0.012842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365225 0.8946836 0.6723328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52166 -20.46637 -20.46592 -11.35045 -11.34951 Alpha occ. eigenvalues -- -11.22467 -11.22387 -11.22311 -11.22287 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19490 -11.19451 -1.50191 -1.43507 Alpha occ. eigenvalues -- -1.38491 -1.18281 -1.11700 -1.05029 -1.04821 Alpha occ. eigenvalues -- -0.94036 -0.88086 -0.85105 -0.83647 -0.79766 Alpha occ. eigenvalues -- -0.73419 -0.69783 -0.69369 -0.68646 -0.65465 Alpha occ. eigenvalues -- -0.65389 -0.63354 -0.61817 -0.61789 -0.60773 Alpha occ. eigenvalues -- -0.57944 -0.57131 -0.55918 -0.53484 -0.51225 Alpha occ. eigenvalues -- -0.50144 -0.48346 -0.46611 -0.45949 -0.43662 Alpha occ. eigenvalues -- -0.36237 -0.32440 Alpha virt. eigenvalues -- 0.07330 0.09471 0.18758 0.22030 0.23635 Alpha virt. eigenvalues -- 0.26851 0.27709 0.28219 0.31401 0.32342 Alpha virt. eigenvalues -- 0.32817 0.32988 0.36296 0.36593 0.36871 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41331 0.42259 0.45859 Alpha virt. eigenvalues -- 0.47899 0.48377 0.56222 0.57574 0.64968 Alpha virt. eigenvalues -- 0.66604 0.68663 0.70570 0.84612 0.86095 Alpha virt. eigenvalues -- 0.87226 0.92482 0.93672 0.94060 0.96621 Alpha virt. eigenvalues -- 0.96728 0.99867 1.00626 1.02606 1.03186 Alpha virt. eigenvalues -- 1.05223 1.09008 1.09032 1.10980 1.13464 Alpha virt. eigenvalues -- 1.15777 1.16326 1.17326 1.20257 1.23277 Alpha virt. eigenvalues -- 1.27386 1.27412 1.27705 1.29184 1.30511 Alpha virt. eigenvalues -- 1.31575 1.34015 1.35609 1.36651 1.38076 Alpha virt. eigenvalues -- 1.39624 1.41437 1.45454 1.49112 1.52606 Alpha virt. eigenvalues -- 1.59562 1.62054 1.69670 1.73423 1.77551 Alpha virt. eigenvalues -- 1.83144 1.87392 1.91076 1.91428 1.94395 Alpha virt. eigenvalues -- 1.94510 1.99509 2.03808 2.04672 2.09422 Alpha virt. eigenvalues -- 2.14109 2.16331 2.42441 2.46454 2.52174 Alpha virt. eigenvalues -- 2.61828 3.24297 3.57040 3.76587 3.94592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483211 -0.041095 0.047090 -0.009066 -0.020820 0.000753 2 C -0.041095 5.483224 -0.020822 0.000753 0.047088 -0.009064 3 C 0.047090 -0.020822 6.010727 0.388019 0.178160 -0.024389 4 H -0.009066 0.000753 0.388019 0.374431 -0.024388 -0.000080 5 C -0.020820 0.047088 0.178160 -0.024388 6.010727 0.388020 6 H 0.000753 -0.009064 -0.024389 -0.000080 0.388020 0.374435 7 H 0.000054 0.395539 0.000591 -0.000007 -0.011924 -0.000102 8 H 0.395542 0.000054 -0.011922 -0.000102 0.000591 -0.000007 9 C -0.061982 0.267000 -0.005425 -0.000226 -0.031889 -0.001201 10 H 0.002995 -0.046018 0.001095 -0.000145 -0.003348 0.002419 11 H 0.003451 -0.051871 0.000032 0.000008 0.001581 0.000019 12 C 0.266998 -0.061981 -0.031884 -0.001201 -0.005426 -0.000226 13 H -0.046018 0.002995 -0.003347 0.002419 0.001096 -0.000145 14 H -0.051871 0.003451 0.001580 0.000019 0.000032 0.000008 15 C 0.440171 -0.108399 -0.016594 0.000211 -0.030360 0.000050 16 H -0.035686 0.002504 0.000982 -0.000006 -0.000164 0.000000 17 C -0.108397 0.440174 -0.030364 0.000050 -0.016596 0.000212 18 H 0.002503 -0.035684 -0.000164 0.000000 0.000982 -0.000006 19 C -0.016254 0.001835 0.140931 -0.022216 -0.071545 0.002091 20 O -0.001866 0.000004 -0.083293 -0.000964 0.003743 -0.000002 21 O -0.000994 -0.000996 -0.106713 0.001388 -0.106710 0.001389 22 C 0.001835 -0.016258 -0.071540 0.002091 0.140939 -0.022216 23 O 0.000004 -0.001867 0.003743 -0.000002 -0.083292 -0.000964 7 8 9 10 11 12 1 C 0.000054 0.395542 -0.061982 0.002995 0.003451 0.266998 2 C 0.395539 0.000054 0.267000 -0.046018 -0.051871 -0.061981 3 C 0.000591 -0.011922 -0.005425 0.001095 0.000032 -0.031884 4 H -0.000007 -0.000102 -0.000226 -0.000145 0.000008 -0.001201 5 C -0.011924 0.000591 -0.031889 -0.003348 0.001581 -0.005426 6 H -0.000102 -0.000007 -0.001201 0.002419 0.000019 -0.000226 7 H 0.412477 0.000001 -0.031460 -0.000993 -0.001018 0.002132 8 H 0.000001 0.412478 0.002132 -0.000045 -0.000017 -0.031462 9 C -0.031460 0.002132 5.441391 0.387050 0.396804 0.231175 10 H -0.000993 -0.000045 0.387050 0.495936 -0.026072 -0.037045 11 H -0.001018 -0.000017 0.396804 -0.026072 0.473332 -0.042581 12 C 0.002132 -0.031462 0.231175 -0.037045 -0.042581 5.441396 13 H -0.000045 -0.000993 -0.037049 -0.004334 0.002062 0.387048 14 H -0.000017 -0.001018 -0.042579 0.002061 -0.005571 0.396805 15 C 0.003348 -0.037554 0.010127 -0.000345 0.000042 -0.103358 16 H -0.000031 -0.001860 0.000025 0.000001 -0.000005 0.001772 17 C -0.037553 0.003347 -0.103357 0.003979 -0.001002 0.010128 18 H -0.001860 -0.000031 0.001772 -0.000021 -0.000041 0.000025 19 C -0.000045 0.001453 -0.000004 0.000000 0.000002 0.000387 20 O 0.000000 0.002099 0.000000 0.000000 0.000000 0.000014 21 O 0.000036 0.000036 -0.000012 0.000000 0.000000 -0.000012 22 C 0.001453 -0.000045 0.000387 0.000054 -0.000021 -0.000004 23 O 0.002100 0.000000 0.000014 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.046018 -0.051871 0.440171 -0.035686 -0.108397 0.002503 2 C 0.002995 0.003451 -0.108399 0.002504 0.440174 -0.035684 3 C -0.003347 0.001580 -0.016594 0.000982 -0.030364 -0.000164 4 H 0.002419 0.000019 0.000211 -0.000006 0.000050 0.000000 5 C 0.001096 0.000032 -0.030360 -0.000164 -0.016596 0.000982 6 H -0.000145 0.000008 0.000050 0.000000 0.000212 -0.000006 7 H -0.000045 -0.000017 0.003348 -0.000031 -0.037553 -0.001860 8 H -0.000993 -0.001018 -0.037554 -0.001860 0.003347 -0.000031 9 C -0.037049 -0.042579 0.010127 0.000025 -0.103357 0.001772 10 H -0.004334 0.002061 -0.000345 0.000001 0.003979 -0.000021 11 H 0.002062 -0.005571 0.000042 -0.000005 -0.001002 -0.000041 12 C 0.387048 0.396805 -0.103358 0.001772 0.010128 0.000025 13 H 0.495934 -0.026071 0.003980 -0.000021 -0.000345 0.000001 14 H -0.026071 0.473327 -0.001002 -0.000041 0.000041 -0.000005 15 C 0.003980 -0.001002 5.308787 0.401378 0.407065 -0.032221 16 H -0.000021 -0.000041 0.401378 0.395752 -0.032220 -0.001394 17 C -0.000345 0.000041 0.407065 -0.032220 5.308773 0.401378 18 H 0.000001 -0.000005 -0.032221 -0.001394 0.401378 0.395752 19 C 0.000054 -0.000021 -0.021802 0.000660 0.002633 0.000057 20 O 0.000001 0.000000 -0.001943 0.000294 0.000119 0.000000 21 O 0.000000 0.000000 0.002766 -0.000207 0.002768 -0.000207 22 C 0.000000 0.000002 0.002634 0.000057 -0.021798 0.000660 23 O 0.000000 0.000000 0.000119 0.000000 -0.001942 0.000294 19 20 21 22 23 1 C -0.016254 -0.001866 -0.000994 0.001835 0.000004 2 C 0.001835 0.000004 -0.000996 -0.016258 -0.001867 3 C 0.140931 -0.083293 -0.106713 -0.071540 0.003743 4 H -0.022216 -0.000964 0.001388 0.002091 -0.000002 5 C -0.071545 0.003743 -0.106710 0.140939 -0.083292 6 H 0.002091 -0.000002 0.001389 -0.022216 -0.000964 7 H -0.000045 0.000000 0.000036 0.001453 0.002100 8 H 0.001453 0.002099 0.000036 -0.000045 0.000000 9 C -0.000004 0.000000 -0.000012 0.000387 0.000014 10 H 0.000000 0.000000 0.000000 0.000054 0.000001 11 H 0.000002 0.000000 0.000000 -0.000021 0.000000 12 C 0.000387 0.000014 -0.000012 -0.000004 0.000000 13 H 0.000054 0.000001 0.000000 0.000000 0.000000 14 H -0.000021 0.000000 0.000000 0.000002 0.000000 15 C -0.021802 -0.001943 0.002766 0.002634 0.000119 16 H 0.000660 0.000294 -0.000207 0.000057 0.000000 17 C 0.002633 0.000119 0.002768 -0.021798 -0.001942 18 H 0.000057 0.000000 -0.000207 0.000660 0.000294 19 C 4.383805 0.576657 0.189915 -0.082661 -0.001262 20 O 0.576657 8.141954 -0.045237 -0.001262 -0.000001 21 O 0.189915 -0.045237 8.630816 0.189911 -0.045235 22 C -0.082661 -0.001262 0.189911 4.383799 0.576656 23 O -0.001262 -0.000001 -0.045235 0.576656 8.141950 Mulliken atomic charges: 1 1 C -0.250559 2 C -0.250567 3 C -0.366493 4 H 0.289014 5 C -0.366498 6 H 0.289009 7 H 0.267325 8 H 0.267323 9 C -0.422693 10 H 0.222776 11 H 0.250867 12 C -0.422699 13 H 0.222779 14 H 0.250869 15 C -0.227098 16 H 0.268208 17 C -0.227093 18 H 0.268207 19 C 0.915329 20 O -0.590317 21 O -0.712702 22 C 0.915328 23 O -0.590315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016764 2 C 0.016758 3 C -0.077479 5 C -0.077489 9 C 0.050950 12 C 0.050949 15 C 0.041110 17 C 0.041114 19 C 0.915329 20 O -0.590317 21 O -0.712702 22 C 0.915328 23 O -0.590315 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.9820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3196 Y= 0.0001 Z= -2.2660 Tot= 6.7136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1215 YY= -85.0831 ZZ= -71.4855 XY= -0.0001 XZ= 0.4986 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5582 YY= -4.5197 ZZ= 9.0779 XY= -0.0001 XZ= 0.4986 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1308 YYY= 0.0015 ZZZ= 0.4139 XYY= 31.8069 XXY= -0.0016 XXZ= -12.6605 XZZ= -9.4492 YZZ= -0.0005 YYZ= -2.8930 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.1790 YYYY= -860.9190 ZZZZ= -368.4216 XXXY= 0.0048 XXXZ= 4.7090 YYYX= -0.0028 YYYZ= -0.0005 ZZZX= -24.6963 ZZZY= -0.0012 XXYY= -394.6657 XXZZ= -276.9300 YYZZ= -179.8008 XXYZ= 0.0007 YYXZ= -2.3024 ZZXY= -0.0007 N-N= 8.246225032343D+02 E-N=-3.066396086131D+03 KE= 6.044489348837D+02 1\1\GINC-CX1-14-33-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\ \# opt=(calcfc,ts,modredundant) freq hf/3-21g\\Endo opt+freq HF\\0,1\C ,1.2775382442,-1.3609627174,0.3203618838\C,1.2787888016,1.3597324913,0 .3199614315\C,-0.3168412767,-0.6850903172,-1.0873341527\H,0.0903730771 ,-1.3255788927,-1.834600462\C,-0.3161500972,0.6849448692,-1.0876053404 \H,0.0917105226,1.3247096107,-1.8351335144\H,1.1187409629,2.4188123718 ,0.2419182787\H,1.1165159504,-2.4199128933,0.2426381821\C,2.4051834146 ,0.7789105835,-0.5150519003\H,2.3718923067,1.1677748654,-1.5238994415\ H,3.3339018221,1.1274542057,-0.0757568468\C,2.4044596037,-0.781433996, -0.5148251248\H,2.3707854951,-1.1705183604,-1.523563106\H,3.3328571533 ,-1.1307222576,-0.0754419517\C,0.8372597959,-0.6983973684,1.4365447238 \H,0.28975894,-1.2258994212,2.1925181332\C,0.8378951187,0.6979067506,1 .4363415024\H,0.2908636835,1.2261218238,2.1921558473\C,-1.4308061921,- 1.1463898623,-0.2275795072\O,-1.8455044679,-2.2390611665,0.0053948644\ O,-1.9792923153,0.00104822,0.3432815676\C,-1.4296796588,1.1477190042,- 0.228062087\O,-1.8432948844,2.2408984567,0.00445002\\Version=EM64L-G09 RevC.01\State=1-A\HF=-605.6103681\RMSD=5.482e-09\RMSF=6.130e-05\Dipole =2.4898026,-0.0014459,-0.8817993\Quadrupole=-3.3916344,-3.3602926,6.75 1927,0.0000005,0.3311402,0.0019779\PG=C01 [X(C10H10O3)]\\@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 6 minutes 36.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:04:37 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------- Endo opt+freq HF ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2775382442,-1.3609627174,0.3203618838 C,0,1.2787888016,1.3597324913,0.3199614315 C,0,-0.3168412767,-0.6850903172,-1.0873341527 H,0,0.0903730771,-1.3255788927,-1.834600462 C,0,-0.3161500972,0.6849448692,-1.0876053404 H,0,0.0917105226,1.3247096107,-1.8351335144 H,0,1.1187409629,2.4188123718,0.2419182787 H,0,1.1165159504,-2.4199128933,0.2426381821 C,0,2.4051834146,0.7789105835,-0.5150519003 H,0,2.3718923067,1.1677748654,-1.5238994415 H,0,3.3339018221,1.1274542057,-0.0757568468 C,0,2.4044596037,-0.781433996,-0.5148251248 H,0,2.3707854951,-1.1705183604,-1.523563106 H,0,3.3328571533,-1.1307222576,-0.0754419517 C,0,0.8372597959,-0.6983973684,1.4365447238 H,0,0.28975894,-1.2258994212,2.1925181332 C,0,0.8378951187,0.6979067506,1.4363415024 H,0,0.2908636835,1.2261218238,2.1921558473 C,0,-1.4308061921,-1.1463898623,-0.2275795072 O,0,-1.8455044679,-2.2390611665,0.0053948644 O,0,-1.9792923153,0.00104822,0.3432815676 C,0,-1.4296796588,1.1477190042,-0.228062087 O,0,-1.8432948844,2.2408984567,0.00445002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2317 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4606 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(1,15) 1.3707 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.7715 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.2317 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.4607 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(2,17) 1.3707 calculate D2E/DX2 analytically ! ! R12 R(2,22) 2.7715 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0651 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.37 calculate D2E/DX2 analytically ! ! R15 R(3,8) 2.614 calculate D2E/DX2 analytically ! ! R16 R(3,12) 2.7825 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.7657 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.7753 calculate D2E/DX2 analytically ! ! R19 R(3,19) 1.4808 calculate D2E/DX2 analytically ! ! R20 R(4,12) 2.719 calculate D2E/DX2 analytically ! ! R21 R(5,6) 1.0651 calculate D2E/DX2 analytically ! ! R22 R(5,7) 2.614 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.7825 calculate D2E/DX2 analytically ! ! R24 R(5,10) 2.7657 calculate D2E/DX2 analytically ! ! R25 R(5,17) 2.7753 calculate D2E/DX2 analytically ! ! R26 R(5,22) 1.4809 calculate D2E/DX2 analytically ! ! R27 R(6,9) 2.7189 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.0849 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.5603 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.0817 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.0849 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0722 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.3963 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.0722 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.1917 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.394 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.394 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 83.0188 calculate D2E/DX2 analytically ! ! A2 A(4,1,15) 123.4538 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 49.7794 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 116.6172 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 119.1711 calculate D2E/DX2 analytically ! ! A6 A(8,1,19) 85.1535 calculate D2E/DX2 analytically ! ! A7 A(12,1,15) 120.1368 calculate D2E/DX2 analytically ! ! A8 A(12,1,19) 125.9614 calculate D2E/DX2 analytically ! ! A9 A(15,1,19) 79.0286 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 83.0211 calculate D2E/DX2 analytically ! ! A11 A(6,2,17) 123.4557 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 49.7797 calculate D2E/DX2 analytically ! ! A13 A(7,2,9) 116.6173 calculate D2E/DX2 analytically ! ! A14 A(7,2,17) 119.1712 calculate D2E/DX2 analytically ! ! A15 A(7,2,22) 85.1487 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 120.1367 calculate D2E/DX2 analytically ! ! A17 A(9,2,22) 125.9612 calculate D2E/DX2 analytically ! ! A18 A(17,2,22) 79.0334 calculate D2E/DX2 analytically ! ! A19 A(1,3,5) 107.6148 calculate D2E/DX2 analytically ! ! A20 A(1,3,13) 49.6154 calculate D2E/DX2 analytically ! ! A21 A(4,3,5) 126.9419 calculate D2E/DX2 analytically ! ! A22 A(4,3,8) 75.4177 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 54.0041 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 118.4352 calculate D2E/DX2 analytically ! ! A25 A(4,3,19) 120.5047 calculate D2E/DX2 analytically ! ! A26 A(5,3,8) 131.5668 calculate D2E/DX2 analytically ! ! A27 A(5,3,12) 91.9583 calculate D2E/DX2 analytically ! ! A28 A(5,3,13) 100.0783 calculate D2E/DX2 analytically ! ! A29 A(5,3,15) 90.273 calculate D2E/DX2 analytically ! ! A30 A(5,3,19) 108.1802 calculate D2E/DX2 analytically ! ! A31 A(8,3,12) 48.3993 calculate D2E/DX2 analytically ! ! A32 A(8,3,13) 55.3132 calculate D2E/DX2 analytically ! ! A33 A(8,3,15) 46.0592 calculate D2E/DX2 analytically ! ! A34 A(8,3,19) 84.8567 calculate D2E/DX2 analytically ! ! A35 A(12,3,15) 53.56 calculate D2E/DX2 analytically ! ! A36 A(12,3,19) 127.2615 calculate D2E/DX2 analytically ! ! A37 A(13,3,15) 74.8403 calculate D2E/DX2 analytically ! ! A38 A(13,3,19) 140.1662 calculate D2E/DX2 analytically ! ! A39 A(15,3,19) 77.4869 calculate D2E/DX2 analytically ! ! A40 A(2,5,3) 107.614 calculate D2E/DX2 analytically ! ! A41 A(2,5,10) 49.6163 calculate D2E/DX2 analytically ! ! A42 A(3,5,6) 126.9409 calculate D2E/DX2 analytically ! ! A43 A(3,5,7) 131.5661 calculate D2E/DX2 analytically ! ! A44 A(3,5,9) 91.9612 calculate D2E/DX2 analytically ! ! A45 A(3,5,10) 100.0845 calculate D2E/DX2 analytically ! ! A46 A(3,5,17) 90.2693 calculate D2E/DX2 analytically ! ! A47 A(3,5,22) 108.1805 calculate D2E/DX2 analytically ! ! A48 A(6,5,7) 75.4245 calculate D2E/DX2 analytically ! ! A49 A(6,5,10) 54.002 calculate D2E/DX2 analytically ! ! A50 A(6,5,17) 118.4397 calculate D2E/DX2 analytically ! ! A51 A(6,5,22) 120.5046 calculate D2E/DX2 analytically ! ! A52 A(7,5,9) 48.4002 calculate D2E/DX2 analytically ! ! A53 A(7,5,10) 55.3137 calculate D2E/DX2 analytically ! ! A54 A(7,5,17) 46.0591 calculate D2E/DX2 analytically ! ! A55 A(7,5,22) 84.8513 calculate D2E/DX2 analytically ! ! A56 A(9,5,17) 53.5602 calculate D2E/DX2 analytically ! ! A57 A(9,5,22) 127.26 calculate D2E/DX2 analytically ! ! A58 A(10,5,17) 74.8407 calculate D2E/DX2 analytically ! ! A59 A(10,5,22) 140.1611 calculate D2E/DX2 analytically ! ! A60 A(17,5,22) 77.4879 calculate D2E/DX2 analytically ! ! A61 A(2,9,10) 110.6531 calculate D2E/DX2 analytically ! ! A62 A(2,9,11) 106.8345 calculate D2E/DX2 analytically ! ! A63 A(2,9,12) 112.4749 calculate D2E/DX2 analytically ! ! A64 A(5,9,11) 158.6545 calculate D2E/DX2 analytically ! ! A65 A(5,9,12) 88.0404 calculate D2E/DX2 analytically ! ! A66 A(6,9,10) 56.5534 calculate D2E/DX2 analytically ! ! A67 A(6,9,11) 149.3718 calculate D2E/DX2 analytically ! ! A68 A(6,9,12) 101.5612 calculate D2E/DX2 analytically ! ! A69 A(10,9,11) 106.7681 calculate D2E/DX2 analytically ! ! A70 A(10,9,12) 111.0763 calculate D2E/DX2 analytically ! ! A71 A(11,9,12) 108.7603 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 112.4748 calculate D2E/DX2 analytically ! ! A73 A(1,12,13) 110.6538 calculate D2E/DX2 analytically ! ! A74 A(1,12,14) 106.8345 calculate D2E/DX2 analytically ! ! A75 A(3,12,9) 88.0401 calculate D2E/DX2 analytically ! ! A76 A(3,12,14) 158.6538 calculate D2E/DX2 analytically ! ! A77 A(4,12,9) 101.5634 calculate D2E/DX2 analytically ! ! A78 A(4,12,13) 56.5553 calculate D2E/DX2 analytically ! ! A79 A(4,12,14) 149.3695 calculate D2E/DX2 analytically ! ! A80 A(9,12,13) 111.0742 calculate D2E/DX2 analytically ! ! A81 A(9,12,14) 108.7609 calculate D2E/DX2 analytically ! ! A82 A(13,12,14) 106.7693 calculate D2E/DX2 analytically ! ! A83 A(1,15,16) 120.0259 calculate D2E/DX2 analytically ! ! A84 A(1,15,17) 118.8899 calculate D2E/DX2 analytically ! ! A85 A(3,15,16) 115.5458 calculate D2E/DX2 analytically ! ! A86 A(3,15,17) 89.7285 calculate D2E/DX2 analytically ! ! A87 A(16,15,17) 119.4943 calculate D2E/DX2 analytically ! ! A88 A(2,17,15) 118.8892 calculate D2E/DX2 analytically ! ! A89 A(2,17,18) 120.0268 calculate D2E/DX2 analytically ! ! A90 A(5,17,15) 89.7291 calculate D2E/DX2 analytically ! ! A91 A(5,17,18) 115.5465 calculate D2E/DX2 analytically ! ! A92 A(15,17,18) 119.4941 calculate D2E/DX2 analytically ! ! A93 A(1,19,20) 103.3215 calculate D2E/DX2 analytically ! ! A94 A(1,19,21) 111.5459 calculate D2E/DX2 analytically ! ! A95 A(3,19,20) 131.3682 calculate D2E/DX2 analytically ! ! A96 A(3,19,21) 106.1003 calculate D2E/DX2 analytically ! ! A97 A(20,19,21) 122.529 calculate D2E/DX2 analytically ! ! A98 A(19,21,22) 110.7377 calculate D2E/DX2 analytically ! ! A99 A(2,22,21) 111.5416 calculate D2E/DX2 analytically ! ! A100 A(2,22,23) 103.3225 calculate D2E/DX2 analytically ! ! A101 A(5,22,21) 106.0992 calculate D2E/DX2 analytically ! ! A102 A(5,22,23) 131.3685 calculate D2E/DX2 analytically ! ! A103 A(21,22,23) 122.5298 calculate D2E/DX2 analytically ! ! D1 D(8,1,12,9) 170.5187 calculate D2E/DX2 analytically ! ! D2 D(8,1,12,13) 45.6427 calculate D2E/DX2 analytically ! ! D3 D(8,1,12,14) -70.2187 calculate D2E/DX2 analytically ! ! D4 D(15,1,12,9) -32.358 calculate D2E/DX2 analytically ! ! D5 D(15,1,12,13) -157.234 calculate D2E/DX2 analytically ! ! D6 D(15,1,12,14) 86.9046 calculate D2E/DX2 analytically ! ! D7 D(19,1,12,9) 66.2286 calculate D2E/DX2 analytically ! ! D8 D(19,1,12,13) -58.6474 calculate D2E/DX2 analytically ! ! D9 D(19,1,12,14) -174.5088 calculate D2E/DX2 analytically ! ! D10 D(4,1,15,16) 98.1471 calculate D2E/DX2 analytically ! ! D11 D(4,1,15,17) -67.4092 calculate D2E/DX2 analytically ! ! D12 D(8,1,15,16) -3.5063 calculate D2E/DX2 analytically ! ! D13 D(8,1,15,17) -169.0626 calculate D2E/DX2 analytically ! ! D14 D(12,1,15,16) -160.0511 calculate D2E/DX2 analytically ! ! D15 D(12,1,15,17) 34.3926 calculate D2E/DX2 analytically ! ! D16 D(19,1,15,16) 74.5601 calculate D2E/DX2 analytically ! ! D17 D(19,1,15,17) -90.9962 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) 102.8535 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) -123.7059 calculate D2E/DX2 analytically ! ! D20 D(8,1,19,20) 17.9048 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,21) 151.3453 calculate D2E/DX2 analytically ! ! D22 D(12,1,19,20) 137.5081 calculate D2E/DX2 analytically ! ! D23 D(12,1,19,21) -89.0513 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,20) -103.0736 calculate D2E/DX2 analytically ! ! D25 D(15,1,19,21) 30.367 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,10) -45.6395 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,11) 70.2202 calculate D2E/DX2 analytically ! ! D28 D(7,2,9,12) -170.5179 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,10) 157.237 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,11) -86.9034 calculate D2E/DX2 analytically ! ! D31 D(17,2,9,12) 32.3586 calculate D2E/DX2 analytically ! ! D32 D(22,2,9,10) 58.6436 calculate D2E/DX2 analytically ! ! D33 D(22,2,9,11) 174.5033 calculate D2E/DX2 analytically ! ! D34 D(22,2,9,12) -66.2348 calculate D2E/DX2 analytically ! ! D35 D(6,2,17,15) 67.405 calculate D2E/DX2 analytically ! ! D36 D(6,2,17,18) -98.1508 calculate D2E/DX2 analytically ! ! D37 D(7,2,17,15) 169.063 calculate D2E/DX2 analytically ! ! D38 D(7,2,17,18) 3.5072 calculate D2E/DX2 analytically ! ! D39 D(9,2,17,15) -34.392 calculate D2E/DX2 analytically ! ! D40 D(9,2,17,18) 160.0522 calculate D2E/DX2 analytically ! ! D41 D(22,2,17,15) 90.9994 calculate D2E/DX2 analytically ! ! D42 D(22,2,17,18) -74.5565 calculate D2E/DX2 analytically ! ! D43 D(6,2,22,21) 123.707 calculate D2E/DX2 analytically ! ! D44 D(6,2,22,23) -102.8538 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,21) -151.3372 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) -17.8979 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,21) 89.0632 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) -137.4975 calculate D2E/DX2 analytically ! ! D49 D(17,2,22,21) -30.3585 calculate D2E/DX2 analytically ! ! D50 D(17,2,22,23) 103.0807 calculate D2E/DX2 analytically ! ! D51 D(12,3,4,1) 30.3047 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) -0.005 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 102.8304 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,7) -1.4091 calculate D2E/DX2 analytically ! ! D55 D(1,3,5,9) 29.5509 calculate D2E/DX2 analytically ! ! D56 D(1,3,5,10) 50.6509 calculate D2E/DX2 analytically ! ! D57 D(1,3,5,17) -23.9956 calculate D2E/DX2 analytically ! ! D58 D(1,3,5,22) -100.9051 calculate D2E/DX2 analytically ! ! D59 D(4,3,5,2) -102.8352 calculate D2E/DX2 analytically ! ! D60 D(4,3,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D61 D(4,3,5,7) -104.2393 calculate D2E/DX2 analytically ! ! D62 D(4,3,5,9) -73.2793 calculate D2E/DX2 analytically ! ! D63 D(4,3,5,10) -52.1792 calculate D2E/DX2 analytically ! ! D64 D(4,3,5,17) -126.8258 calculate D2E/DX2 analytically ! ! D65 D(4,3,5,22) 156.2647 calculate D2E/DX2 analytically ! ! D66 D(8,3,5,2) 1.3947 calculate D2E/DX2 analytically ! ! D67 D(8,3,5,6) 104.2301 calculate D2E/DX2 analytically ! ! D68 D(8,3,5,7) -0.0094 calculate D2E/DX2 analytically ! ! D69 D(8,3,5,9) 30.9506 calculate D2E/DX2 analytically ! ! D70 D(8,3,5,10) 52.0506 calculate D2E/DX2 analytically ! ! D71 D(8,3,5,17) -22.5959 calculate D2E/DX2 analytically ! ! D72 D(8,3,5,22) -99.5054 calculate D2E/DX2 analytically ! ! D73 D(12,3,5,2) -29.5578 calculate D2E/DX2 analytically ! ! D74 D(12,3,5,6) 73.2776 calculate D2E/DX2 analytically ! ! D75 D(12,3,5,7) -30.9619 calculate D2E/DX2 analytically ! ! D76 D(12,3,5,9) -0.0019 calculate D2E/DX2 analytically ! ! D77 D(12,3,5,10) 21.0982 calculate D2E/DX2 analytically ! ! D78 D(12,3,5,17) -53.5484 calculate D2E/DX2 analytically ! ! D79 D(12,3,5,22) -130.4579 calculate D2E/DX2 analytically ! ! D80 D(13,3,5,2) -50.6583 calculate D2E/DX2 analytically ! ! D81 D(13,3,5,6) 52.1771 calculate D2E/DX2 analytically ! ! D82 D(13,3,5,7) -52.0624 calculate D2E/DX2 analytically ! ! D83 D(13,3,5,9) -21.1025 calculate D2E/DX2 analytically ! ! D84 D(13,3,5,10) -0.0024 calculate D2E/DX2 analytically ! ! D85 D(13,3,5,17) -74.6489 calculate D2E/DX2 analytically ! ! D86 D(13,3,5,22) -151.5584 calculate D2E/DX2 analytically ! ! D87 D(15,3,5,2) 23.9887 calculate D2E/DX2 analytically ! ! D88 D(15,3,5,6) 126.8241 calculate D2E/DX2 analytically ! ! D89 D(15,3,5,7) 22.5845 calculate D2E/DX2 analytically ! ! D90 D(15,3,5,9) 53.5445 calculate D2E/DX2 analytically ! ! D91 D(15,3,5,10) 74.6446 calculate D2E/DX2 analytically ! ! D92 D(15,3,5,17) -0.0019 calculate D2E/DX2 analytically ! ! D93 D(15,3,5,22) -76.9115 calculate D2E/DX2 analytically ! ! D94 D(19,3,5,2) 100.8985 calculate D2E/DX2 analytically ! ! D95 D(19,3,5,6) -156.2661 calculate D2E/DX2 analytically ! ! D96 D(19,3,5,7) 99.4943 calculate D2E/DX2 analytically ! ! D97 D(19,3,5,9) 130.4543 calculate D2E/DX2 analytically ! ! D98 D(19,3,5,10) 151.5544 calculate D2E/DX2 analytically ! ! D99 D(19,3,5,17) 76.9079 calculate D2E/DX2 analytically ! ! D100 D(19,3,5,22) -0.0017 calculate D2E/DX2 analytically ! ! D101 D(5,3,12,9) 0.0034 calculate D2E/DX2 analytically ! ! D102 D(5,3,12,14) 142.8024 calculate D2E/DX2 analytically ! ! D103 D(8,3,12,9) -149.026 calculate D2E/DX2 analytically ! ! D104 D(8,3,12,14) -6.227 calculate D2E/DX2 analytically ! ! D105 D(15,3,12,9) -88.8896 calculate D2E/DX2 analytically ! ! D106 D(15,3,12,14) 53.9093 calculate D2E/DX2 analytically ! ! D107 D(19,3,12,9) -114.7217 calculate D2E/DX2 analytically ! ! D108 D(19,3,12,14) 28.0772 calculate D2E/DX2 analytically ! ! D109 D(4,3,15,16) -103.7611 calculate D2E/DX2 analytically ! ! D110 D(4,3,15,17) 133.3219 calculate D2E/DX2 analytically ! ! D111 D(5,3,15,16) 122.9209 calculate D2E/DX2 analytically ! ! D112 D(5,3,15,17) 0.0038 calculate D2E/DX2 analytically ! ! D113 D(8,3,15,16) -80.6076 calculate D2E/DX2 analytically ! ! D114 D(8,3,15,17) 156.4753 calculate D2E/DX2 analytically ! ! D115 D(12,3,15,16) -144.8464 calculate D2E/DX2 analytically ! ! D116 D(12,3,15,17) 92.2366 calculate D2E/DX2 analytically ! ! D117 D(13,3,15,16) -136.7085 calculate D2E/DX2 analytically ! ! D118 D(13,3,15,17) 100.3744 calculate D2E/DX2 analytically ! ! D119 D(19,3,15,16) 14.346 calculate D2E/DX2 analytically ! ! D120 D(19,3,15,17) -108.571 calculate D2E/DX2 analytically ! ! D121 D(4,3,19,20) 17.5112 calculate D2E/DX2 analytically ! ! D122 D(4,3,19,21) -163.0706 calculate D2E/DX2 analytically ! ! D123 D(5,3,19,20) 175.588 calculate D2E/DX2 analytically ! ! D124 D(5,3,19,21) -4.9937 calculate D2E/DX2 analytically ! ! D125 D(8,3,19,20) -52.2199 calculate D2E/DX2 analytically ! ! D126 D(8,3,19,21) 127.1983 calculate D2E/DX2 analytically ! ! D127 D(12,3,19,20) -77.2535 calculate D2E/DX2 analytically ! ! D128 D(12,3,19,21) 102.1648 calculate D2E/DX2 analytically ! ! D129 D(13,3,19,20) -51.4724 calculate D2E/DX2 analytically ! ! D130 D(13,3,19,21) 127.9458 calculate D2E/DX2 analytically ! ! D131 D(15,3,19,20) -98.2965 calculate D2E/DX2 analytically ! ! D132 D(15,3,19,21) 81.1217 calculate D2E/DX2 analytically ! ! D133 D(9,5,6,2) -30.3032 calculate D2E/DX2 analytically ! ! D134 D(3,5,9,11) -142.797 calculate D2E/DX2 analytically ! ! D135 D(3,5,9,12) 0.0034 calculate D2E/DX2 analytically ! ! D136 D(7,5,9,11) 6.2251 calculate D2E/DX2 analytically ! ! D137 D(7,5,9,12) 149.0255 calculate D2E/DX2 analytically ! ! D138 D(17,5,9,11) -53.9107 calculate D2E/DX2 analytically ! ! D139 D(17,5,9,12) 88.8897 calculate D2E/DX2 analytically ! ! D140 D(22,5,9,11) -28.0695 calculate D2E/DX2 analytically ! ! D141 D(22,5,9,12) 114.7309 calculate D2E/DX2 analytically ! ! D142 D(3,5,17,15) 0.0038 calculate D2E/DX2 analytically ! ! D143 D(3,5,17,18) -122.9135 calculate D2E/DX2 analytically ! ! D144 D(6,5,17,15) -133.3126 calculate D2E/DX2 analytically ! ! D145 D(6,5,17,18) 103.7701 calculate D2E/DX2 analytically ! ! D146 D(7,5,17,15) -156.4752 calculate D2E/DX2 analytically ! ! D147 D(7,5,17,18) 80.6074 calculate D2E/DX2 analytically ! ! D148 D(9,5,17,15) -92.2353 calculate D2E/DX2 analytically ! ! D149 D(9,5,17,18) 144.8474 calculate D2E/DX2 analytically ! ! D150 D(10,5,17,15) -100.3742 calculate D2E/DX2 analytically ! ! D151 D(10,5,17,18) 136.7085 calculate D2E/DX2 analytically ! ! D152 D(22,5,17,15) 108.5798 calculate D2E/DX2 analytically ! ! D153 D(22,5,17,18) -14.3375 calculate D2E/DX2 analytically ! ! D154 D(3,5,22,21) 4.9964 calculate D2E/DX2 analytically ! ! D155 D(3,5,22,23) -175.5866 calculate D2E/DX2 analytically ! ! D156 D(6,5,22,21) 163.0713 calculate D2E/DX2 analytically ! ! D157 D(6,5,22,23) -17.5118 calculate D2E/DX2 analytically ! ! D158 D(7,5,22,21) -127.1931 calculate D2E/DX2 analytically ! ! D159 D(7,5,22,23) 52.2239 calculate D2E/DX2 analytically ! ! D160 D(9,5,22,21) -102.1655 calculate D2E/DX2 analytically ! ! D161 D(9,5,22,23) 77.2514 calculate D2E/DX2 analytically ! ! D162 D(10,5,22,21) -127.9494 calculate D2E/DX2 analytically ! ! D163 D(10,5,22,23) 51.4675 calculate D2E/DX2 analytically ! ! D164 D(17,5,22,21) -81.1153 calculate D2E/DX2 analytically ! ! D165 D(17,5,22,23) 98.3017 calculate D2E/DX2 analytically ! ! D166 D(2,9,12,1) -0.0004 calculate D2E/DX2 analytically ! ! D167 D(2,9,12,3) 48.4265 calculate D2E/DX2 analytically ! ! D168 D(2,9,12,4) 66.2476 calculate D2E/DX2 analytically ! ! D169 D(2,9,12,13) 124.6447 calculate D2E/DX2 analytically ! ! D170 D(2,9,12,14) -118.1333 calculate D2E/DX2 analytically ! ! D171 D(5,9,12,1) -48.4286 calculate D2E/DX2 analytically ! ! D172 D(5,9,12,3) -0.0017 calculate D2E/DX2 analytically ! ! D173 D(5,9,12,4) 17.8194 calculate D2E/DX2 analytically ! ! D174 D(5,9,12,13) 76.2165 calculate D2E/DX2 analytically ! ! D175 D(5,9,12,14) -166.5615 calculate D2E/DX2 analytically ! ! D176 D(6,9,12,1) -66.2519 calculate D2E/DX2 analytically ! ! D177 D(6,9,12,3) -17.825 calculate D2E/DX2 analytically ! ! D178 D(6,9,12,4) -0.0039 calculate D2E/DX2 analytically ! ! D179 D(6,9,12,13) 58.3932 calculate D2E/DX2 analytically ! ! D180 D(6,9,12,14) 175.6152 calculate D2E/DX2 analytically ! ! D181 D(10,9,12,1) -124.6464 calculate D2E/DX2 analytically ! ! D182 D(10,9,12,3) -76.2194 calculate D2E/DX2 analytically ! ! D183 D(10,9,12,4) -58.3984 calculate D2E/DX2 analytically ! ! D184 D(10,9,12,13) -0.0012 calculate D2E/DX2 analytically ! ! D185 D(10,9,12,14) 117.2208 calculate D2E/DX2 analytically ! ! D186 D(11,9,12,1) 118.1321 calculate D2E/DX2 analytically ! ! D187 D(11,9,12,3) 166.5591 calculate D2E/DX2 analytically ! ! D188 D(11,9,12,4) -175.6199 calculate D2E/DX2 analytically ! ! D189 D(11,9,12,13) -117.2227 calculate D2E/DX2 analytically ! ! D190 D(11,9,12,14) -0.0007 calculate D2E/DX2 analytically ! ! D191 D(1,15,17,2) -0.0005 calculate D2E/DX2 analytically ! ! D192 D(1,15,17,5) 46.11 calculate D2E/DX2 analytically ! ! D193 D(1,15,17,18) 165.6336 calculate D2E/DX2 analytically ! ! D194 D(3,15,17,2) -46.1124 calculate D2E/DX2 analytically ! ! D195 D(3,15,17,5) -0.0019 calculate D2E/DX2 analytically ! ! D196 D(3,15,17,18) 119.5217 calculate D2E/DX2 analytically ! ! D197 D(16,15,17,2) -165.6348 calculate D2E/DX2 analytically ! ! D198 D(16,15,17,5) -119.5243 calculate D2E/DX2 analytically ! ! D199 D(16,15,17,18) -0.0007 calculate D2E/DX2 analytically ! ! D200 D(1,19,21,22) 64.7834 calculate D2E/DX2 analytically ! ! D201 D(3,19,21,22) 8.3696 calculate D2E/DX2 analytically ! ! D202 D(20,19,21,22) -172.1482 calculate D2E/DX2 analytically ! ! D203 D(19,21,22,2) -64.7854 calculate D2E/DX2 analytically ! ! D204 D(19,21,22,5) -8.3705 calculate D2E/DX2 analytically ! ! D205 D(19,21,22,23) 172.1485 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277538 -1.360963 0.320362 2 6 0 1.278789 1.359732 0.319961 3 6 0 -0.316841 -0.685090 -1.087334 4 1 0 0.090373 -1.325579 -1.834600 5 6 0 -0.316150 0.684945 -1.087605 6 1 0 0.091711 1.324710 -1.835134 7 1 0 1.118741 2.418812 0.241918 8 1 0 1.116516 -2.419913 0.242638 9 6 0 2.405183 0.778911 -0.515052 10 1 0 2.371892 1.167775 -1.523899 11 1 0 3.333902 1.127454 -0.075757 12 6 0 2.404460 -0.781434 -0.514825 13 1 0 2.370785 -1.170518 -1.523563 14 1 0 3.332857 -1.130722 -0.075442 15 6 0 0.837260 -0.698397 1.436545 16 1 0 0.289759 -1.225899 2.192518 17 6 0 0.837895 0.697907 1.436342 18 1 0 0.290864 1.226122 2.192156 19 6 0 -1.430806 -1.146390 -0.227580 20 8 0 -1.845504 -2.239061 0.005395 21 8 0 -1.979292 0.001048 0.343282 22 6 0 -1.429680 1.147719 -0.228062 23 8 0 -1.843295 2.240898 0.004450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720696 0.000000 3 C 2.231694 2.950901 0.000000 4 H 2.460584 3.642165 1.065108 0.000000 5 C 2.950924 2.231684 1.370035 2.182995 0.000000 6 H 3.642140 2.460654 2.182983 2.650289 1.065104 7 H 3.783923 1.073944 3.669063 4.403401 2.613971 8 H 1.073939 3.783917 2.613991 2.562315 3.669090 9 C 2.559015 1.517684 3.143282 3.395354 2.782499 10 H 3.315633 2.152103 3.294387 3.393918 2.765691 11 H 3.252347 2.105715 4.199587 4.430731 3.813467 12 C 1.517677 2.559023 2.782540 2.718988 3.143256 13 H 2.152096 3.315601 2.765732 2.306744 3.294302 14 H 2.105708 3.252369 3.813504 3.694091 4.199569 15 C 1.370658 2.382772 2.775264 3.413442 3.100859 16 H 2.121066 3.342176 3.379034 4.033283 3.844172 17 C 2.382780 1.370659 3.100812 3.918207 2.775301 18 H 3.342177 2.121075 3.844098 4.771388 3.379079 19 C 2.771536 3.731267 1.480842 2.220048 2.309954 20 O 3.259395 4.776136 2.438379 2.822703 3.476116 21 O 3.530233 3.530108 2.298084 3.284300 2.298085 22 C 3.731391 2.771476 2.309967 3.317940 1.480852 23 O 4.776275 3.259357 3.476128 4.454317 2.438390 6 7 8 9 10 6 H 0.000000 7 H 2.562420 0.000000 8 H 4.403358 4.838726 0.000000 9 C 2.718946 2.217480 3.530896 0.000000 10 H 2.306669 2.500719 4.191435 1.081710 0.000000 11 H 3.694066 2.583691 4.195472 1.084887 1.739024 12 C 3.395271 3.530908 2.217468 1.560345 2.195155 13 H 3.393733 4.191400 2.500729 2.195120 2.338294 14 H 4.430654 4.195500 2.583671 2.168071 2.881765 15 C 3.918250 3.350128 2.113531 2.906811 3.821247 16 H 4.771458 4.216156 2.431302 3.978092 4.886381 17 C 3.413535 2.113537 3.350128 2.504175 3.367039 18 H 4.033416 2.431320 4.216146 3.464003 4.259478 19 C 3.317924 4.408093 2.886488 4.301655 4.636412 20 O 4.454302 5.526163 2.977005 5.239023 5.633090 21 O 3.284300 3.931115 3.931312 4.534913 4.876518 22 C 2.220052 2.886348 4.408250 3.863231 4.016410 23 O 2.822714 2.976861 5.526335 4.522926 4.610342 11 12 13 14 15 11 H 0.000000 12 C 2.168063 0.000000 13 H 2.881738 1.081699 0.000000 14 H 2.258177 1.084888 1.739029 0.000000 15 C 3.442965 2.504167 3.367022 2.949748 0.000000 16 H 4.466559 3.463988 4.259460 3.796465 1.072153 17 C 2.949746 2.906824 3.821230 3.442994 1.396304 18 H 3.796478 3.978104 4.886361 4.466591 2.138521 19 C 5.281653 3.863284 4.016498 4.766118 2.848531 20 O 6.177885 4.522997 4.610488 5.296261 3.408674 21 O 5.447423 4.534965 4.876562 5.447492 3.101196 22 C 4.766059 4.301684 4.636387 5.281699 3.364235 23 O 5.296183 5.239042 5.633033 6.177925 4.227970 16 17 18 19 20 16 H 0.000000 17 C 2.138524 0.000000 18 H 2.452022 1.072152 0.000000 19 C 2.970444 3.364085 3.801063 0.000000 20 O 3.220148 4.227768 4.620983 1.191714 0.000000 21 O 3.173905 3.101119 3.173760 1.394035 2.269396 22 C 3.801282 2.848590 2.970500 2.294109 3.420189 23 O 4.621282 3.408800 3.220320 3.420191 4.479960 21 22 23 21 O 0.000000 22 C 1.394045 0.000000 23 O 2.269412 1.191713 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254512 -1.360340 0.315788 2 6 0 1.254332 1.360355 0.315972 3 6 0 -0.345706 -0.685004 -1.085527 4 1 0 0.058924 -1.325118 -1.834516 5 6 0 -0.345735 0.685031 -1.085504 6 1 0 0.058868 1.325171 -1.834480 7 1 0 1.093424 2.419368 0.238784 8 1 0 1.093744 -2.419358 0.238464 9 6 0 2.377763 0.780305 -0.523558 10 1 0 2.340329 1.169369 -1.532183 11 1 0 3.308006 1.129243 -0.087816 12 6 0 2.377860 -0.780039 -0.523666 13 1 0 2.340452 -1.168925 -1.532349 14 1 0 3.308149 -1.128933 -0.087986 15 6 0 0.818246 -0.698246 1.433825 16 1 0 0.273978 -1.226198 2.191815 17 6 0 0.818147 0.698058 1.433922 18 1 0 0.273793 1.225823 2.191980 19 6 0 -1.456063 -1.147074 -0.221530 20 8 0 -1.869275 -2.240014 0.012825 21 8 0 -2.002919 -0.000048 0.351717 22 6 0 -1.456144 1.147035 -0.221520 23 8 0 -1.869422 2.239946 0.012842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365225 0.8946836 0.6723328 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6225032343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610368137 A.U. after 1 cycles Convg = 0.1605D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.84D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.78D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.01D-03 1.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.97D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.85D-06 7.07D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.86D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.35D-08 4.53D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.71D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D-13 9.97D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.46D-14 3.61D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 9.17D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-08 1.69D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.82D-11 1.29D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.50D-13 8.41D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-15 5.20D-09. Inverted reduced A of dimension 468 with in-core refinement. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52166 -20.46637 -20.46592 -11.35045 -11.34951 Alpha occ. eigenvalues -- -11.22467 -11.22387 -11.22311 -11.22287 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19490 -11.19451 -1.50191 -1.43507 Alpha occ. eigenvalues -- -1.38491 -1.18281 -1.11700 -1.05029 -1.04821 Alpha occ. eigenvalues -- -0.94036 -0.88086 -0.85105 -0.83647 -0.79766 Alpha occ. eigenvalues -- -0.73419 -0.69783 -0.69369 -0.68646 -0.65465 Alpha occ. eigenvalues -- -0.65389 -0.63354 -0.61817 -0.61789 -0.60773 Alpha occ. eigenvalues -- -0.57944 -0.57131 -0.55918 -0.53484 -0.51225 Alpha occ. eigenvalues -- -0.50144 -0.48346 -0.46611 -0.45949 -0.43662 Alpha occ. eigenvalues -- -0.36237 -0.32440 Alpha virt. eigenvalues -- 0.07330 0.09471 0.18758 0.22030 0.23635 Alpha virt. eigenvalues -- 0.26851 0.27709 0.28219 0.31401 0.32342 Alpha virt. eigenvalues -- 0.32817 0.32988 0.36296 0.36593 0.36871 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41331 0.42259 0.45859 Alpha virt. eigenvalues -- 0.47899 0.48377 0.56222 0.57574 0.64968 Alpha virt. eigenvalues -- 0.66604 0.68663 0.70570 0.84612 0.86095 Alpha virt. eigenvalues -- 0.87226 0.92482 0.93672 0.94060 0.96621 Alpha virt. eigenvalues -- 0.96728 0.99867 1.00626 1.02606 1.03186 Alpha virt. eigenvalues -- 1.05223 1.09008 1.09032 1.10980 1.13464 Alpha virt. eigenvalues -- 1.15777 1.16326 1.17326 1.20257 1.23277 Alpha virt. eigenvalues -- 1.27386 1.27412 1.27705 1.29184 1.30511 Alpha virt. eigenvalues -- 1.31575 1.34015 1.35609 1.36651 1.38076 Alpha virt. eigenvalues -- 1.39624 1.41437 1.45454 1.49112 1.52606 Alpha virt. eigenvalues -- 1.59562 1.62054 1.69670 1.73423 1.77551 Alpha virt. eigenvalues -- 1.83144 1.87392 1.91076 1.91428 1.94395 Alpha virt. eigenvalues -- 1.94510 1.99509 2.03808 2.04672 2.09422 Alpha virt. eigenvalues -- 2.14109 2.16331 2.42441 2.46454 2.52174 Alpha virt. eigenvalues -- 2.61828 3.24297 3.57040 3.76587 3.94592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483211 -0.041095 0.047090 -0.009066 -0.020820 0.000753 2 C -0.041095 5.483224 -0.020822 0.000753 0.047088 -0.009064 3 C 0.047090 -0.020822 6.010727 0.388019 0.178160 -0.024389 4 H -0.009066 0.000753 0.388019 0.374431 -0.024388 -0.000080 5 C -0.020820 0.047088 0.178160 -0.024388 6.010727 0.388020 6 H 0.000753 -0.009064 -0.024389 -0.000080 0.388020 0.374435 7 H 0.000054 0.395539 0.000591 -0.000007 -0.011924 -0.000102 8 H 0.395542 0.000054 -0.011922 -0.000102 0.000591 -0.000007 9 C -0.061982 0.267000 -0.005425 -0.000226 -0.031889 -0.001201 10 H 0.002995 -0.046018 0.001095 -0.000145 -0.003348 0.002419 11 H 0.003451 -0.051871 0.000032 0.000008 0.001581 0.000019 12 C 0.266998 -0.061981 -0.031884 -0.001201 -0.005426 -0.000226 13 H -0.046018 0.002995 -0.003347 0.002419 0.001096 -0.000145 14 H -0.051871 0.003451 0.001580 0.000019 0.000032 0.000008 15 C 0.440171 -0.108399 -0.016594 0.000211 -0.030360 0.000050 16 H -0.035686 0.002504 0.000982 -0.000006 -0.000164 0.000000 17 C -0.108397 0.440174 -0.030364 0.000050 -0.016596 0.000212 18 H 0.002503 -0.035684 -0.000164 0.000000 0.000982 -0.000006 19 C -0.016254 0.001835 0.140931 -0.022216 -0.071545 0.002091 20 O -0.001866 0.000004 -0.083293 -0.000964 0.003743 -0.000002 21 O -0.000994 -0.000996 -0.106713 0.001388 -0.106710 0.001389 22 C 0.001835 -0.016258 -0.071540 0.002091 0.140939 -0.022216 23 O 0.000004 -0.001867 0.003743 -0.000002 -0.083292 -0.000964 7 8 9 10 11 12 1 C 0.000054 0.395542 -0.061982 0.002995 0.003451 0.266998 2 C 0.395539 0.000054 0.267000 -0.046018 -0.051871 -0.061981 3 C 0.000591 -0.011922 -0.005425 0.001095 0.000032 -0.031884 4 H -0.000007 -0.000102 -0.000226 -0.000145 0.000008 -0.001201 5 C -0.011924 0.000591 -0.031889 -0.003348 0.001581 -0.005426 6 H -0.000102 -0.000007 -0.001201 0.002419 0.000019 -0.000226 7 H 0.412477 0.000001 -0.031460 -0.000993 -0.001018 0.002132 8 H 0.000001 0.412478 0.002132 -0.000045 -0.000017 -0.031462 9 C -0.031460 0.002132 5.441391 0.387050 0.396804 0.231175 10 H -0.000993 -0.000045 0.387050 0.495936 -0.026072 -0.037045 11 H -0.001018 -0.000017 0.396804 -0.026072 0.473332 -0.042581 12 C 0.002132 -0.031462 0.231175 -0.037045 -0.042581 5.441396 13 H -0.000045 -0.000993 -0.037049 -0.004334 0.002062 0.387048 14 H -0.000017 -0.001018 -0.042579 0.002061 -0.005571 0.396805 15 C 0.003348 -0.037554 0.010127 -0.000345 0.000042 -0.103358 16 H -0.000031 -0.001860 0.000025 0.000001 -0.000005 0.001772 17 C -0.037553 0.003347 -0.103357 0.003979 -0.001002 0.010128 18 H -0.001860 -0.000031 0.001772 -0.000021 -0.000041 0.000025 19 C -0.000045 0.001453 -0.000004 0.000000 0.000002 0.000387 20 O 0.000000 0.002099 0.000000 0.000000 0.000000 0.000014 21 O 0.000036 0.000036 -0.000012 0.000000 0.000000 -0.000012 22 C 0.001453 -0.000045 0.000387 0.000054 -0.000021 -0.000004 23 O 0.002100 0.000000 0.000014 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.046018 -0.051871 0.440171 -0.035686 -0.108397 0.002503 2 C 0.002995 0.003451 -0.108399 0.002504 0.440174 -0.035684 3 C -0.003347 0.001580 -0.016594 0.000982 -0.030364 -0.000164 4 H 0.002419 0.000019 0.000211 -0.000006 0.000050 0.000000 5 C 0.001096 0.000032 -0.030360 -0.000164 -0.016596 0.000982 6 H -0.000145 0.000008 0.000050 0.000000 0.000212 -0.000006 7 H -0.000045 -0.000017 0.003348 -0.000031 -0.037553 -0.001860 8 H -0.000993 -0.001018 -0.037554 -0.001860 0.003347 -0.000031 9 C -0.037049 -0.042579 0.010127 0.000025 -0.103357 0.001772 10 H -0.004334 0.002061 -0.000345 0.000001 0.003979 -0.000021 11 H 0.002062 -0.005571 0.000042 -0.000005 -0.001002 -0.000041 12 C 0.387048 0.396805 -0.103358 0.001772 0.010128 0.000025 13 H 0.495934 -0.026071 0.003980 -0.000021 -0.000345 0.000001 14 H -0.026071 0.473327 -0.001002 -0.000041 0.000041 -0.000005 15 C 0.003980 -0.001002 5.308787 0.401378 0.407065 -0.032221 16 H -0.000021 -0.000041 0.401378 0.395752 -0.032220 -0.001394 17 C -0.000345 0.000041 0.407065 -0.032220 5.308773 0.401378 18 H 0.000001 -0.000005 -0.032221 -0.001394 0.401378 0.395752 19 C 0.000054 -0.000021 -0.021802 0.000660 0.002633 0.000057 20 O 0.000001 0.000000 -0.001943 0.000294 0.000119 0.000000 21 O 0.000000 0.000000 0.002766 -0.000207 0.002768 -0.000207 22 C 0.000000 0.000002 0.002634 0.000057 -0.021798 0.000660 23 O 0.000000 0.000000 0.000119 0.000000 -0.001942 0.000294 19 20 21 22 23 1 C -0.016254 -0.001866 -0.000994 0.001835 0.000004 2 C 0.001835 0.000004 -0.000996 -0.016258 -0.001867 3 C 0.140931 -0.083293 -0.106713 -0.071540 0.003743 4 H -0.022216 -0.000964 0.001388 0.002091 -0.000002 5 C -0.071545 0.003743 -0.106710 0.140939 -0.083292 6 H 0.002091 -0.000002 0.001389 -0.022216 -0.000964 7 H -0.000045 0.000000 0.000036 0.001453 0.002100 8 H 0.001453 0.002099 0.000036 -0.000045 0.000000 9 C -0.000004 0.000000 -0.000012 0.000387 0.000014 10 H 0.000000 0.000000 0.000000 0.000054 0.000001 11 H 0.000002 0.000000 0.000000 -0.000021 0.000000 12 C 0.000387 0.000014 -0.000012 -0.000004 0.000000 13 H 0.000054 0.000001 0.000000 0.000000 0.000000 14 H -0.000021 0.000000 0.000000 0.000002 0.000000 15 C -0.021802 -0.001943 0.002766 0.002634 0.000119 16 H 0.000660 0.000294 -0.000207 0.000057 0.000000 17 C 0.002633 0.000119 0.002768 -0.021798 -0.001942 18 H 0.000057 0.000000 -0.000207 0.000660 0.000294 19 C 4.383805 0.576657 0.189915 -0.082661 -0.001262 20 O 0.576657 8.141954 -0.045237 -0.001262 -0.000001 21 O 0.189915 -0.045237 8.630816 0.189911 -0.045235 22 C -0.082661 -0.001262 0.189911 4.383799 0.576656 23 O -0.001262 -0.000001 -0.045235 0.576656 8.141950 Mulliken atomic charges: 1 1 C -0.250559 2 C -0.250567 3 C -0.366493 4 H 0.289014 5 C -0.366498 6 H 0.289009 7 H 0.267325 8 H 0.267323 9 C -0.422693 10 H 0.222776 11 H 0.250867 12 C -0.422699 13 H 0.222779 14 H 0.250869 15 C -0.227098 16 H 0.268208 17 C -0.227093 18 H 0.268207 19 C 0.915329 20 O -0.590317 21 O -0.712702 22 C 0.915328 23 O -0.590315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016765 2 C 0.016758 3 C -0.077479 5 C -0.077489 9 C 0.050950 12 C 0.050949 15 C 0.041110 17 C 0.041114 19 C 0.915329 20 O -0.590317 21 O -0.712702 22 C 0.915328 23 O -0.590315 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.005259 2 C -0.005273 3 C -0.115219 4 H 0.073799 5 C -0.115231 6 H 0.073796 7 H 0.038596 8 H 0.038589 9 C 0.079860 10 H -0.005791 11 H -0.002733 12 C 0.079849 13 H -0.005789 14 H -0.002729 15 C -0.135089 16 H 0.078211 17 C -0.135073 18 H 0.078211 19 C 1.195382 20 O -0.769290 21 O -0.864926 22 C 1.195409 23 O -0.769300 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033330 2 C 0.033324 3 C -0.041420 4 H 0.000000 5 C -0.041435 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.071336 10 H 0.000000 11 H 0.000000 12 C 0.071331 13 H 0.000000 14 H 0.000000 15 C -0.056878 16 H 0.000000 17 C -0.056862 18 H 0.000000 19 C 1.195382 20 O -0.769290 21 O -0.864926 22 C 1.195409 23 O -0.769300 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.9820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3196 Y= 0.0001 Z= -2.2660 Tot= 6.7136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1215 YY= -85.0831 ZZ= -71.4855 XY= -0.0001 XZ= 0.4986 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5582 YY= -4.5197 ZZ= 9.0779 XY= -0.0001 XZ= 0.4986 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1308 YYY= 0.0015 ZZZ= 0.4139 XYY= 31.8069 XXY= -0.0016 XXZ= -12.6605 XZZ= -9.4492 YZZ= -0.0005 YYZ= -2.8930 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.1790 YYYY= -860.9190 ZZZZ= -368.4216 XXXY= 0.0048 XXXZ= 4.7090 YYYX= -0.0028 YYYZ= -0.0005 ZZZX= -24.6963 ZZZY= -0.0012 XXYY= -394.6657 XXZZ= -276.9300 YYZZ= -179.8008 XXYZ= 0.0007 YYXZ= -2.3024 ZZXY= -0.0007 N-N= 8.246225032343D+02 E-N=-3.066396085994D+03 KE= 6.044489348348D+02 Exact polarizability: 93.852 -0.002 108.805 -0.045 0.000 82.186 Approx polarizability: 81.063 -0.003 119.016 0.650 0.000 88.433 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -642.0162 -3.1455 -1.8324 -0.0005 -0.0005 0.0002 Low frequencies --- 0.6100 64.8458 141.8588 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -642.0162 64.8456 141.8588 Red. masses -- 7.6056 4.1840 7.2252 Frc consts -- 1.8470 0.0104 0.0857 IR Inten -- 36.7204 2.2419 0.6261 Raman Activ -- 84.0915 0.7483 2.3556 Depolar (P) -- 0.5906 0.7500 0.7500 Depolar (U) -- 0.7426 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.10 0.27 0.08 -0.03 -0.12 0.12 0.07 0.07 2 6 0.25 0.10 0.27 -0.08 -0.03 0.12 -0.12 0.07 -0.07 3 6 -0.26 0.11 -0.25 -0.02 -0.06 0.03 -0.02 -0.17 0.04 4 1 0.21 -0.04 0.15 -0.07 -0.11 0.04 -0.02 -0.23 0.08 5 6 -0.26 -0.11 -0.25 0.02 -0.06 -0.03 0.02 -0.17 -0.04 6 1 0.21 0.04 0.15 0.07 -0.11 -0.04 0.02 -0.23 -0.08 7 1 0.11 0.06 0.11 -0.16 -0.04 0.19 -0.26 0.04 -0.15 8 1 0.11 -0.06 0.11 0.16 -0.04 -0.19 0.26 0.04 0.15 9 6 -0.01 0.00 0.01 0.00 0.11 0.13 -0.02 0.13 0.03 10 1 -0.12 0.01 0.01 0.09 0.28 0.19 0.08 0.16 0.03 11 1 0.07 -0.03 -0.14 -0.05 0.04 0.28 -0.07 0.14 0.14 12 6 -0.01 0.00 0.01 0.00 0.11 -0.13 0.02 0.13 -0.03 13 1 -0.12 -0.01 0.01 -0.09 0.28 -0.19 -0.08 0.16 -0.03 14 1 0.07 0.03 -0.14 0.05 0.04 -0.28 0.07 0.14 -0.14 15 6 0.01 -0.09 -0.04 0.06 -0.15 -0.05 0.07 0.09 0.04 16 1 -0.21 0.00 -0.14 0.11 -0.26 -0.09 0.15 0.08 0.09 17 6 0.01 0.09 -0.04 -0.06 -0.15 0.05 -0.07 0.09 -0.04 18 1 -0.21 0.00 -0.14 -0.11 -0.26 0.09 -0.15 0.08 -0.09 19 6 -0.02 0.01 0.00 -0.02 0.02 0.09 -0.12 -0.08 -0.03 20 8 0.02 0.00 0.00 -0.03 0.05 0.18 -0.32 -0.02 -0.15 21 8 -0.01 0.00 0.03 0.00 0.07 0.00 0.00 -0.03 0.00 22 6 -0.02 -0.01 0.00 0.02 0.02 -0.09 0.12 -0.08 0.03 23 8 0.02 0.00 0.00 0.03 0.05 -0.18 0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.2484 191.4188 200.4466 Red. masses -- 6.9841 14.9116 2.2397 Frc consts -- 0.0954 0.3219 0.0530 IR Inten -- 6.0632 1.0415 0.8955 Raman Activ -- 0.7422 0.2354 0.6869 Depolar (P) -- 0.2366 0.3709 0.7500 Depolar (U) -- 0.3827 0.5411 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.06 0.03 0.00 0.00 -0.09 0.05 -0.01 2 6 0.14 0.01 0.06 0.03 0.00 0.00 0.09 0.05 0.01 3 6 0.03 0.00 0.16 0.00 0.00 0.04 0.00 -0.01 0.01 4 1 0.06 0.01 0.17 0.08 -0.01 0.09 -0.01 -0.02 0.01 5 6 0.03 0.00 0.16 0.00 0.00 0.04 0.00 -0.01 -0.01 6 1 0.06 -0.01 0.17 0.08 0.01 0.09 0.01 -0.02 -0.01 7 1 0.16 0.01 0.09 0.00 -0.01 0.00 0.12 0.05 -0.03 8 1 0.16 -0.01 0.09 0.00 0.01 0.00 -0.12 0.05 0.03 9 6 0.05 0.00 -0.07 0.01 0.00 -0.03 0.13 -0.02 0.13 10 1 -0.06 0.00 -0.06 -0.02 0.00 -0.03 0.39 0.14 0.18 11 1 0.10 0.00 -0.17 0.02 0.00 -0.06 0.11 -0.25 0.37 12 6 0.05 0.00 -0.07 0.01 0.00 -0.03 -0.13 -0.02 -0.13 13 1 -0.06 0.00 -0.06 -0.02 0.00 -0.03 -0.39 0.14 -0.18 14 1 0.10 0.00 -0.17 0.02 0.00 -0.06 -0.11 -0.25 -0.37 15 6 0.25 0.00 0.10 0.07 0.00 0.02 -0.01 0.08 0.01 16 1 0.35 0.00 0.17 0.10 -0.01 0.04 0.01 0.10 0.03 17 6 0.25 0.00 0.10 0.07 0.00 0.02 0.01 0.08 -0.01 18 1 0.35 0.00 0.17 0.10 0.01 0.04 -0.01 0.10 -0.03 19 6 -0.11 0.01 -0.01 -0.08 -0.01 -0.05 0.00 -0.03 0.00 20 8 -0.22 0.02 -0.16 0.25 -0.07 0.29 0.02 -0.04 -0.01 21 8 -0.17 0.00 -0.06 -0.55 0.00 -0.55 0.00 -0.04 0.00 22 6 -0.11 -0.01 -0.01 -0.08 0.01 -0.05 0.00 -0.03 0.00 23 8 -0.23 -0.02 -0.16 0.25 0.07 0.29 -0.02 -0.04 0.01 7 8 9 A A A Frequencies -- 260.6431 262.8072 405.0909 Red. masses -- 3.6202 3.9810 3.3772 Frc consts -- 0.1449 0.1620 0.3265 IR Inten -- 1.0018 4.2653 0.7872 Raman Activ -- 1.6068 4.9971 12.0098 Depolar (P) -- 0.7500 0.6500 0.4774 Depolar (U) -- 0.8571 0.7879 0.6463 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.09 0.16 0.08 0.00 -0.10 0.10 -0.02 0.05 2 6 -0.19 -0.09 -0.16 0.08 0.00 -0.10 0.10 0.02 0.05 3 6 -0.03 0.07 -0.05 -0.04 -0.01 0.03 0.09 0.01 0.16 4 1 0.03 0.08 -0.02 -0.08 0.00 -0.01 0.11 0.00 0.18 5 6 0.03 0.07 0.05 -0.04 0.01 0.03 0.09 -0.01 0.16 6 1 -0.03 0.08 0.02 -0.08 0.00 -0.01 0.11 0.00 0.18 7 1 -0.22 -0.10 -0.23 0.11 0.00 -0.12 0.17 0.03 0.09 8 1 0.22 -0.10 0.24 0.11 0.00 -0.12 0.17 -0.03 0.09 9 6 0.00 -0.08 0.06 0.23 0.00 0.09 -0.03 -0.01 -0.11 10 1 0.25 -0.01 0.07 0.40 0.00 0.08 -0.22 -0.01 -0.10 11 1 -0.11 -0.11 0.32 0.14 0.01 0.26 0.06 0.01 -0.30 12 6 0.00 -0.08 -0.06 0.23 0.00 0.09 -0.03 0.01 -0.11 13 1 -0.25 -0.01 -0.07 0.39 0.00 0.08 -0.22 0.01 -0.10 14 1 0.11 -0.11 -0.32 0.15 -0.01 0.26 0.06 -0.01 -0.30 15 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 -0.18 0.00 -0.08 16 1 0.20 -0.01 0.15 -0.18 0.00 -0.24 -0.34 -0.01 -0.21 17 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 -0.18 0.00 -0.08 18 1 -0.20 -0.01 -0.15 -0.18 0.00 -0.24 -0.34 0.01 -0.21 19 6 0.04 0.05 -0.03 -0.06 0.00 0.04 0.03 0.00 0.05 20 8 0.06 0.04 -0.03 -0.10 0.02 0.07 0.03 -0.02 -0.05 21 8 0.00 0.04 0.00 -0.06 0.00 0.02 -0.05 0.00 0.02 22 6 -0.04 0.05 0.03 -0.06 0.00 0.04 0.03 0.00 0.05 23 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 0.03 0.02 -0.05 10 11 12 A A A Frequencies -- 438.3498 492.1531 594.2122 Red. masses -- 9.3288 6.0655 5.4926 Frc consts -- 1.0561 0.8656 1.1426 IR Inten -- 13.0852 1.9564 1.4364 Raman Activ -- 1.2406 9.6586 2.2669 Depolar (P) -- 0.7459 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.07 0.00 -0.01 -0.05 -0.11 -0.06 0.12 2 6 0.04 0.00 0.07 0.00 -0.01 0.05 0.11 -0.06 -0.12 3 6 0.18 -0.03 -0.08 0.22 -0.04 0.30 -0.05 -0.06 0.05 4 1 0.27 0.01 -0.07 0.19 -0.20 0.41 -0.09 -0.16 0.11 5 6 0.18 0.03 -0.08 -0.22 -0.04 -0.30 0.05 -0.06 -0.05 6 1 0.27 -0.01 -0.07 -0.19 -0.20 -0.41 0.09 -0.16 -0.11 7 1 0.12 0.02 0.12 0.00 -0.02 0.00 -0.08 -0.08 0.07 8 1 0.12 -0.02 0.12 0.00 -0.02 0.00 0.08 -0.08 -0.07 9 6 -0.05 0.00 -0.06 -0.03 -0.07 0.02 0.16 0.20 -0.10 10 1 -0.20 0.00 -0.06 -0.05 -0.06 0.03 0.20 0.15 -0.13 11 1 0.02 0.00 -0.21 -0.03 -0.07 0.01 0.18 0.13 -0.08 12 6 -0.05 0.00 -0.06 0.03 -0.07 -0.02 -0.16 0.20 0.10 13 1 -0.20 0.00 -0.06 0.05 -0.06 -0.03 -0.20 0.15 0.13 14 1 0.02 0.00 -0.21 0.03 -0.07 -0.01 -0.18 0.13 0.08 15 6 -0.06 0.00 0.02 0.07 -0.01 0.00 -0.06 -0.18 0.18 16 1 -0.09 -0.01 -0.01 0.14 -0.06 0.02 0.00 -0.04 0.31 17 6 -0.06 0.00 0.02 -0.07 -0.01 0.00 0.06 -0.18 -0.18 18 1 -0.09 0.01 -0.01 -0.14 -0.06 -0.02 0.00 -0.04 -0.31 19 6 0.08 0.01 -0.09 0.12 0.07 0.16 -0.02 0.05 0.03 20 8 -0.25 0.22 0.25 0.03 0.04 -0.14 0.08 0.00 -0.06 21 8 0.21 0.00 -0.24 0.00 0.06 0.00 0.00 0.06 0.00 22 6 0.08 -0.01 -0.09 -0.12 0.07 -0.16 0.02 0.05 -0.03 23 8 -0.25 -0.22 0.25 -0.03 0.04 0.14 -0.08 0.00 0.06 13 14 15 A A A Frequencies -- 618.3112 636.1150 649.5018 Red. masses -- 2.7257 5.6505 4.4139 Frc consts -- 0.6140 1.3471 1.0971 IR Inten -- 0.1264 0.0805 5.3302 Raman Activ -- 3.7488 13.8244 2.0741 Depolar (P) -- 0.7500 0.2684 0.7500 Depolar (U) -- 0.8571 0.4232 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.06 0.03 0.29 0.02 0.01 -0.04 0.08 2 6 0.10 0.03 0.06 0.03 -0.29 0.02 -0.01 -0.04 -0.08 3 6 0.05 0.05 -0.03 -0.06 -0.02 -0.06 0.19 0.12 0.01 4 1 0.05 0.14 -0.11 -0.14 0.01 -0.14 0.38 0.28 -0.03 5 6 -0.05 0.05 0.03 -0.06 0.02 -0.06 -0.19 0.12 -0.01 6 1 -0.05 0.14 0.11 -0.14 -0.01 -0.14 -0.38 0.28 0.03 7 1 0.03 0.02 0.02 0.17 -0.27 0.04 -0.02 -0.03 0.03 8 1 -0.03 0.02 -0.02 0.17 0.27 0.05 0.02 -0.03 -0.03 9 6 0.03 -0.01 -0.01 0.16 -0.06 -0.12 0.04 0.05 -0.02 10 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 0.19 0.07 -0.02 11 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 -0.02 0.02 0.14 12 6 -0.03 -0.01 0.01 0.16 0.06 -0.12 -0.04 0.05 0.02 13 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 -0.19 0.07 0.02 14 1 -0.13 -0.02 0.21 0.15 -0.11 -0.22 0.02 0.02 -0.14 15 6 0.20 -0.02 0.10 -0.12 0.03 0.20 -0.12 -0.06 0.02 16 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 -0.25 0.02 -0.02 17 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 0.12 -0.06 -0.02 18 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 0.25 0.02 0.02 19 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 0.15 -0.09 -0.04 20 8 -0.04 0.01 0.04 0.00 -0.07 0.01 -0.13 0.04 0.08 21 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 -0.10 0.00 22 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 -0.15 -0.09 0.04 23 8 0.04 0.01 -0.04 0.00 0.07 0.01 0.13 0.04 -0.08 16 17 18 A A A Frequencies -- 684.5852 799.6650 815.8867 Red. masses -- 10.3700 8.4743 3.1968 Frc consts -- 2.8634 3.1928 1.2538 IR Inten -- 2.7231 15.0824 59.9546 Raman Activ -- 11.0987 0.5310 2.4931 Depolar (P) -- 0.1364 0.7500 0.3532 Depolar (U) -- 0.2400 0.8571 0.5220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 2 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 3 6 0.00 0.05 -0.05 -0.13 0.36 0.14 0.04 0.01 0.04 4 1 -0.21 -0.22 0.07 -0.04 0.31 0.24 0.42 -0.03 0.29 5 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 0.04 -0.01 0.04 6 1 -0.21 0.22 0.07 0.04 0.31 -0.24 0.42 0.03 0.29 7 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 -0.23 -0.05 -0.12 8 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 -0.23 0.05 -0.12 9 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 0.03 -0.01 10 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 -0.02 0.01 -0.02 11 1 0.01 0.02 0.00 -0.03 0.00 0.03 0.03 0.03 -0.04 12 6 0.04 0.02 -0.03 0.00 0.00 0.02 0.02 -0.03 -0.01 13 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 -0.02 -0.01 -0.02 14 1 0.01 -0.02 0.00 0.03 0.00 -0.03 0.03 -0.03 -0.04 15 6 -0.02 0.00 0.06 0.01 -0.03 0.02 0.04 -0.01 0.01 16 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 -0.22 0.04 -0.14 17 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 0.04 0.01 0.01 18 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 -0.22 -0.04 -0.14 19 6 0.04 0.35 0.07 -0.17 -0.04 0.26 -0.18 0.04 -0.20 20 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 0.05 0.01 0.05 21 8 -0.23 0.00 0.11 0.00 -0.03 0.00 0.05 0.00 0.13 22 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 -0.18 -0.04 -0.20 23 8 0.10 -0.39 -0.07 0.08 -0.22 -0.01 0.05 -0.01 0.05 19 20 21 A A A Frequencies -- 831.7205 844.6314 862.0160 Red. masses -- 1.4355 7.7730 3.5302 Frc consts -- 0.5851 3.2672 1.5455 IR Inten -- 20.7483 0.2432 2.5485 Raman Activ -- 7.8913 13.5210 19.9706 Depolar (P) -- 0.2282 0.7500 0.0036 Depolar (U) -- 0.3717 0.8571 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.08 -0.16 0.06 2 6 0.01 0.05 0.01 0.01 0.01 0.01 -0.08 0.16 0.06 3 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 -0.02 -0.01 4 1 -0.15 -0.01 -0.12 -0.33 -0.05 -0.27 -0.23 0.03 -0.18 5 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 0.02 -0.01 6 1 -0.15 0.01 -0.12 0.33 -0.05 0.27 -0.23 -0.03 -0.18 7 1 0.41 0.13 0.29 0.00 0.01 0.01 -0.31 0.14 0.14 8 1 0.41 -0.13 0.29 0.00 0.01 -0.01 -0.31 -0.14 0.14 9 6 0.00 -0.02 0.01 0.03 0.00 0.00 0.15 0.20 -0.10 10 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 0.03 0.16 -0.11 11 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 0.18 0.21 -0.16 12 6 0.00 0.02 0.01 -0.03 0.00 0.00 0.15 -0.20 -0.10 13 1 0.00 0.04 0.00 0.04 -0.02 0.01 0.03 -0.16 -0.11 14 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 0.18 -0.21 -0.16 15 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 -0.04 0.00 0.07 16 1 0.35 -0.03 0.22 0.04 0.00 0.00 -0.08 0.09 0.12 17 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 -0.04 0.00 0.07 18 1 0.35 0.03 0.22 -0.04 0.00 0.00 -0.08 -0.09 0.12 19 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 20 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 21 8 0.00 0.00 0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 22 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 23 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.7793 932.1839 952.6141 Red. masses -- 1.2221 7.9144 1.7166 Frc consts -- 0.5662 4.0520 0.9178 IR Inten -- 23.9101 1.4302 6.9608 Raman Activ -- 5.8550 5.1550 3.3221 Depolar (P) -- 0.6465 0.6512 0.7500 Depolar (U) -- 0.7853 0.7888 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.02 2 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.02 3 6 0.00 -0.01 0.00 0.30 -0.02 -0.28 0.01 0.02 0.01 4 1 -0.21 0.03 -0.15 0.38 -0.18 -0.13 0.02 0.02 0.02 5 6 0.00 0.01 0.00 0.30 0.02 -0.28 -0.01 0.02 -0.01 6 1 -0.21 -0.03 -0.15 0.38 0.18 -0.13 -0.02 0.02 -0.02 7 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.12 -0.30 8 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.12 0.30 9 6 0.02 -0.02 0.08 -0.01 0.00 0.01 0.12 0.01 -0.03 10 1 -0.35 -0.33 -0.02 -0.09 -0.06 -0.01 -0.03 -0.08 -0.06 11 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.20 -0.04 -0.18 12 6 0.02 0.02 0.08 -0.01 0.00 0.01 -0.12 0.01 0.03 13 1 -0.35 0.33 -0.02 -0.09 0.06 -0.01 0.03 -0.08 0.06 14 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.20 -0.04 0.18 15 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 16 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.09 -0.05 17 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 18 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.09 0.05 19 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 23 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.8922 962.0744 1014.2324 Red. masses -- 2.3967 1.2656 7.5421 Frc consts -- 1.3038 0.6902 4.5711 IR Inten -- 0.7096 69.4737 95.4521 Raman Activ -- 2.9106 10.6230 0.2241 Depolar (P) -- 0.7500 0.4146 0.7500 Depolar (U) -- 0.8571 0.5862 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.16 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.00 2 6 -0.11 0.16 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 3 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 -0.12 4 1 0.04 -0.06 0.08 0.37 -0.08 0.32 0.26 0.27 -0.34 5 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 0.12 6 1 -0.04 -0.06 -0.08 0.37 0.08 0.32 -0.26 0.27 0.34 7 1 0.07 0.22 0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 8 1 -0.07 0.22 -0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 9 6 0.08 -0.05 -0.10 0.05 0.00 0.01 0.00 -0.01 -0.01 10 1 0.27 -0.21 -0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 11 1 0.08 -0.17 0.00 0.03 0.20 -0.12 -0.01 -0.04 0.04 12 6 -0.08 -0.05 0.10 0.05 0.00 0.01 0.00 -0.01 0.01 13 1 -0.27 -0.21 0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 14 1 -0.08 -0.18 0.00 0.03 -0.20 -0.12 0.01 -0.04 -0.04 15 6 0.04 -0.06 0.00 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 16 1 -0.12 -0.20 -0.21 0.32 -0.06 0.19 -0.02 -0.02 0.01 17 6 -0.04 -0.06 0.00 -0.04 0.01 -0.03 0.02 -0.01 -0.01 18 1 0.12 -0.20 0.21 0.32 0.06 0.19 0.02 -0.02 -0.01 19 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.03 21 8 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 22 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1072.3428 1073.6927 1105.4479 Red. masses -- 2.8726 1.5622 2.1416 Frc consts -- 1.9462 1.0611 1.5419 IR Inten -- 9.7034 15.9130 31.3566 Raman Activ -- 8.8702 8.9946 0.0230 Depolar (P) -- 0.2974 0.7500 0.7500 Depolar (U) -- 0.4584 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.02 -0.01 0.06 -0.02 0.01 -0.11 0.00 2 6 0.01 -0.14 0.02 0.01 0.06 0.02 -0.01 -0.11 0.00 3 6 -0.01 -0.01 -0.01 0.07 -0.01 0.01 0.07 -0.02 0.00 4 1 0.02 -0.08 0.07 -0.38 0.15 -0.39 -0.22 0.14 -0.30 5 6 -0.01 0.01 -0.01 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 6 1 0.02 0.08 0.07 0.38 0.15 0.39 0.22 0.14 0.30 7 1 0.04 -0.11 0.44 -0.28 0.01 -0.09 0.20 -0.07 0.07 8 1 0.04 0.11 0.44 0.28 0.01 0.09 -0.20 -0.07 -0.07 9 6 -0.04 0.18 0.05 -0.05 -0.03 -0.02 0.06 0.04 -0.07 10 1 -0.19 0.24 0.08 0.15 -0.03 -0.03 0.10 0.06 -0.07 11 1 -0.05 0.25 0.03 -0.10 -0.06 0.12 0.01 0.06 0.03 12 6 -0.04 -0.18 0.05 0.05 -0.03 0.02 -0.06 0.04 0.07 13 1 -0.19 -0.24 0.08 -0.15 -0.03 0.03 -0.10 0.06 0.07 14 1 -0.05 -0.25 0.03 0.10 -0.06 -0.12 -0.01 0.06 -0.03 15 6 0.05 0.12 -0.10 -0.05 -0.03 0.03 0.13 0.05 -0.04 16 1 0.04 0.13 -0.13 0.07 -0.03 0.12 -0.32 0.11 -0.32 17 6 0.05 -0.12 -0.10 0.05 -0.03 -0.03 -0.13 0.05 0.04 18 1 0.04 -0.13 -0.13 -0.07 -0.03 -0.12 0.32 0.11 0.32 19 6 0.00 0.00 0.01 -0.05 0.03 0.04 -0.04 0.03 0.04 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 22 6 0.00 0.00 0.01 0.05 0.03 -0.04 0.04 0.03 -0.04 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.8401 1148.2957 1164.5107 Red. masses -- 1.3563 1.5176 1.4034 Frc consts -- 1.0021 1.1790 1.1213 IR Inten -- 5.3996 0.3371 18.4397 Raman Activ -- 1.3911 0.9264 18.1776 Depolar (P) -- 0.1763 0.7500 0.3003 Depolar (U) -- 0.2997 0.8571 0.4618 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 2 6 0.07 -0.02 0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 3 6 0.02 0.03 0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 4 1 -0.04 0.27 -0.21 0.17 0.01 0.04 0.25 0.54 -0.22 5 6 0.02 -0.03 0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 6 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 0.25 -0.54 -0.22 7 1 -0.30 -0.11 -0.29 0.24 0.01 0.13 0.09 0.03 0.19 8 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 0.09 -0.03 0.19 9 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 10 1 -0.08 0.12 0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 11 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 12 6 -0.02 -0.05 0.02 0.02 0.02 0.10 0.02 0.03 -0.02 13 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 14 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 15 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 16 1 0.33 -0.14 0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 17 6 -0.05 0.01 -0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 18 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 19 6 0.00 0.00 -0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 21 8 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 22 6 0.00 0.00 -0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1167.1971 1181.6388 1185.8949 Red. masses -- 2.4013 1.8481 1.6201 Frc consts -- 1.9274 1.5203 1.3424 IR Inten -- 64.5431 1.5945 1.9855 Raman Activ -- 0.9716 9.7650 1.3189 Depolar (P) -- 0.7500 0.3955 0.7500 Depolar (U) -- 0.8571 0.5668 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 0.00 0.08 0.09 -0.01 0.05 2 6 -0.01 0.03 -0.01 -0.01 0.00 0.08 -0.09 -0.01 -0.05 3 6 0.05 -0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 0.02 4 1 0.60 0.14 0.02 -0.09 -0.10 0.01 -0.20 0.07 -0.19 5 6 -0.05 -0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 -0.02 6 1 -0.60 0.14 -0.02 -0.09 0.10 0.01 0.20 0.07 0.19 7 1 -0.05 0.02 -0.05 -0.42 -0.07 0.11 0.32 0.08 0.24 8 1 0.05 0.02 0.05 -0.42 0.07 0.11 -0.32 0.08 -0.24 9 6 0.02 -0.01 0.05 0.03 -0.11 -0.03 0.07 0.00 0.08 10 1 -0.14 -0.04 0.04 0.07 -0.08 -0.02 -0.23 -0.11 0.04 11 1 0.07 0.01 -0.09 0.09 -0.25 -0.04 0.16 0.09 -0.21 12 6 -0.02 -0.01 -0.05 0.03 0.11 -0.03 -0.07 0.00 -0.08 13 1 0.14 -0.04 -0.04 0.07 0.08 -0.02 0.23 -0.11 -0.04 14 1 -0.07 0.01 0.09 0.09 0.25 -0.04 -0.16 0.09 0.21 15 6 0.00 -0.02 0.03 0.00 0.11 -0.07 -0.06 0.01 -0.02 16 1 -0.11 -0.01 -0.04 0.08 0.37 0.15 0.23 -0.03 0.16 17 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 0.06 0.01 0.02 18 1 0.11 -0.01 0.04 0.08 -0.37 0.15 -0.23 -0.03 -0.16 19 6 -0.10 0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 20 8 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 22 6 0.10 0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 23 8 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8293 1310.5101 1324.8649 Red. masses -- 1.2271 2.4249 1.4253 Frc consts -- 1.2253 2.4537 1.4740 IR Inten -- 1.7819 234.7315 84.5496 Raman Activ -- 12.0599 49.6984 2.7221 Depolar (P) -- 0.7500 0.2572 0.2458 Depolar (U) -- 0.8571 0.4092 0.3947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.06 -0.02 0.01 0.03 -0.01 0.00 -0.01 2 6 0.03 0.04 -0.06 -0.02 -0.01 0.03 -0.01 0.00 -0.01 3 6 0.01 0.00 0.00 0.07 0.05 -0.03 0.02 0.02 -0.03 4 1 -0.05 0.01 -0.03 0.02 0.18 -0.16 0.14 0.14 -0.06 5 6 -0.01 0.00 0.00 0.07 -0.05 -0.03 0.02 -0.02 -0.03 6 1 0.05 0.01 0.03 0.02 -0.18 -0.16 0.14 -0.14 -0.06 7 1 0.29 0.06 -0.46 -0.18 -0.02 0.31 0.26 0.02 -0.29 8 1 -0.29 0.06 0.46 -0.18 0.02 0.31 0.26 -0.02 -0.29 9 6 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 10 1 -0.02 0.03 0.02 0.11 -0.19 -0.08 -0.14 0.25 0.10 11 1 -0.03 0.09 0.00 -0.05 0.05 0.04 0.02 0.02 -0.03 12 6 0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 13 1 0.02 0.04 -0.02 0.11 0.19 -0.08 -0.14 -0.25 0.10 14 1 0.03 0.09 0.00 -0.05 -0.05 0.04 0.02 -0.02 -0.03 15 6 0.01 -0.04 -0.03 0.02 -0.04 -0.02 0.00 0.02 0.01 16 1 0.07 -0.35 -0.21 0.06 -0.37 -0.22 -0.09 0.38 0.20 17 6 -0.01 -0.04 0.03 0.02 0.04 -0.02 0.00 -0.02 0.01 18 1 -0.07 -0.35 0.21 0.06 0.37 -0.22 -0.09 -0.38 0.20 19 6 0.00 0.00 0.00 -0.14 0.07 0.12 -0.08 0.04 0.08 20 8 0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.09 0.00 -0.08 0.05 0.00 -0.05 22 6 0.00 0.00 0.00 -0.14 -0.07 0.12 -0.08 -0.04 0.08 23 8 0.00 0.00 0.00 0.02 0.03 -0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1381.9096 1411.6440 1429.9799 Red. masses -- 1.1094 1.7953 1.0826 Frc consts -- 1.2482 2.1078 1.3043 IR Inten -- 4.0700 17.9272 1.2472 Raman Activ -- 10.0578 39.6584 5.5602 Depolar (P) -- 0.6882 0.2806 0.7500 Depolar (U) -- 0.8153 0.4383 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 2 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 3 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 4 1 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 5 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 6 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 7 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 8 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 9 6 -0.02 0.00 -0.04 0.05 -0.09 -0.02 -0.03 0.00 -0.04 10 1 0.18 -0.22 -0.13 -0.26 0.44 0.19 -0.13 0.45 0.13 11 1 -0.30 0.43 0.23 -0.12 0.25 0.09 0.18 -0.45 -0.12 12 6 -0.02 0.00 -0.04 0.05 0.09 -0.02 0.03 0.00 0.04 13 1 0.18 0.22 -0.13 -0.26 -0.44 0.19 0.13 0.45 -0.13 14 1 -0.30 -0.43 0.23 -0.12 -0.25 0.09 -0.18 -0.45 0.12 15 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 16 1 -0.02 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 17 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 18 1 -0.02 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 19 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1457.0636 1517.1705 1533.1311 Red. masses -- 1.6112 1.3733 1.4127 Frc consts -- 2.0154 1.8625 1.9564 IR Inten -- 0.0002 5.6896 2.7787 Raman Activ -- 0.5634 0.2059 0.5666 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.07 0.02 -0.08 2 6 0.01 0.00 0.00 0.00 0.02 0.00 -0.07 0.02 0.08 3 6 -0.10 -0.07 0.10 -0.01 0.00 0.01 -0.01 0.00 0.01 4 1 0.26 0.58 -0.24 0.01 0.02 -0.01 0.02 0.02 0.00 5 6 0.10 -0.07 -0.10 0.01 0.00 -0.01 0.01 0.00 -0.01 6 1 -0.26 0.58 0.24 -0.01 0.02 0.01 -0.02 0.02 0.00 7 1 -0.02 0.00 0.00 -0.09 0.02 0.11 0.25 0.03 -0.39 8 1 0.02 0.00 0.00 0.09 0.02 -0.11 -0.25 0.03 0.39 9 6 -0.01 0.01 0.01 0.07 -0.09 -0.05 0.04 -0.01 -0.03 10 1 0.03 -0.08 -0.03 -0.21 0.40 0.15 -0.03 0.07 0.00 11 1 -0.02 0.03 0.01 -0.20 0.40 0.14 -0.03 0.06 0.05 12 6 0.01 0.01 -0.01 -0.07 -0.09 0.05 -0.04 -0.01 0.03 13 1 -0.03 -0.08 0.03 0.21 0.40 -0.15 0.03 0.07 0.00 14 1 0.02 0.03 -0.01 0.20 0.40 -0.14 0.03 0.06 -0.05 15 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.06 -0.01 16 1 0.01 -0.02 -0.01 0.02 -0.11 -0.04 -0.09 0.42 0.26 17 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.06 0.01 18 1 -0.01 -0.02 0.01 -0.02 -0.11 0.04 0.09 0.42 -0.26 19 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.3838 1606.5489 1653.1348 Red. masses -- 2.4039 1.7326 1.1181 Frc consts -- 3.4000 2.6347 1.8003 IR Inten -- 41.0621 5.1265 7.5593 Raman Activ -- 85.1773 2.3894 19.2108 Depolar (P) -- 0.3079 0.7376 0.7500 Depolar (U) -- 0.4708 0.8490 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 -0.02 2 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 0.02 3 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 4 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 -0.01 0.00 0.00 5 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 6 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 0.01 0.00 0.00 7 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 0.02 -0.01 -0.03 8 1 0.21 0.04 -0.07 0.28 0.00 -0.44 -0.02 -0.01 0.03 9 6 0.00 0.07 0.01 0.01 0.03 -0.01 0.03 0.04 -0.03 10 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 -0.44 -0.21 -0.08 11 1 0.17 -0.30 -0.07 0.07 -0.11 -0.02 -0.10 -0.24 0.42 12 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 -0.04 0.04 0.03 13 1 0.08 0.24 -0.11 0.09 0.15 -0.09 0.44 -0.21 0.08 14 1 0.17 0.30 -0.07 0.07 0.11 -0.02 0.10 -0.24 -0.42 15 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 -0.01 0.02 0.03 16 1 -0.02 0.18 0.12 0.10 -0.26 -0.24 0.01 -0.09 -0.03 17 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 0.01 0.02 -0.03 18 1 -0.02 -0.18 0.12 0.10 0.26 -0.24 -0.01 -0.09 0.03 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 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 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4761 1685.1600 1721.8200 Red. masses -- 2.7252 1.2870 2.9372 Frc consts -- 4.4324 2.1533 5.1305 IR Inten -- 12.7892 4.9351 12.9374 Raman Activ -- 16.7494 18.4837 7.8002 Depolar (P) -- 0.5630 0.6627 0.7500 Depolar (U) -- 0.7204 0.7971 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 2 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 3 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 5 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 6 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 7 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 8 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 9 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 10 1 0.27 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 11 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 12 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 13 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 14 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 15 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.18 16 1 0.05 -0.22 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 17 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.18 18 1 0.05 0.22 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 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 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.2482 2064.7335 3204.7581 Red. masses -- 12.7507 12.3293 1.0678 Frc consts -- 29.4594 30.9681 6.4612 IR Inten -- 656.1648 253.0905 15.1190 Raman Activ -- 21.7033 81.8153 53.0798 Depolar (P) -- 0.7500 0.1508 0.7500 Depolar (U) -- 0.8571 0.2621 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.06 -0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 4 1 -0.06 -0.09 0.05 0.08 0.13 -0.03 0.00 0.00 0.00 5 6 -0.02 0.06 0.02 -0.04 0.05 0.02 0.00 0.00 0.00 6 1 0.06 -0.09 -0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 7 1 0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 8 1 -0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.06 -0.19 11 1 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.58 0.20 0.28 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 13 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.06 0.19 14 1 -0.01 -0.01 0.01 0.01 0.02 0.00 -0.58 0.20 -0.28 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 19 6 -0.24 -0.51 0.15 0.20 0.54 -0.12 0.00 0.00 0.00 20 8 0.14 0.34 -0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 21 8 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 6 0.24 -0.51 -0.15 0.20 -0.54 -0.12 0.00 0.00 0.00 23 8 -0.14 0.34 0.08 -0.12 0.31 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.7912 3245.5611 3268.0352 Red. masses -- 1.0639 1.0945 1.0990 Frc consts -- 6.5149 6.7929 6.9157 IR Inten -- 28.3330 8.3174 26.8262 Raman Activ -- 206.3316 32.6870 79.7444 Depolar (P) -- 0.1355 0.7500 0.7225 Depolar (U) -- 0.2387 0.8571 0.8389 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 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 7 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 9 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 10 1 -0.03 0.09 -0.27 0.03 -0.24 0.63 0.03 -0.23 0.60 11 1 0.55 0.19 0.27 0.17 0.07 0.07 0.24 0.09 0.10 12 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 13 1 -0.03 -0.09 -0.27 -0.03 -0.24 -0.63 0.03 0.23 0.61 14 1 0.55 -0.19 0.27 -0.17 0.06 -0.06 0.24 -0.09 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3352.2609 3356.6090 3370.4871 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1949 7.2250 7.3159 IR Inten -- 0.5479 0.6232 5.4691 Raman Activ -- 18.5949 97.5231 27.9382 Depolar (P) -- 0.7500 0.5691 0.7500 Depolar (U) -- 0.8571 0.7254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 -0.01 2 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 7 1 -0.08 0.54 -0.04 -0.10 0.63 -0.05 -0.07 0.43 -0.04 8 1 0.08 0.54 0.04 -0.10 -0.64 -0.05 0.07 0.43 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 16 1 -0.22 -0.22 0.31 0.14 0.14 -0.20 0.28 0.27 -0.39 17 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 18 1 0.22 -0.22 -0.31 0.14 -0.14 -0.19 -0.28 0.27 0.39 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 6 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 -- 3385.2333 3454.5624 3472.9468 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4129 7.6688 7.8198 IR Inten -- 3.2239 0.5705 2.0931 Raman Activ -- 150.7040 42.9535 76.2818 Depolar (P) -- 0.1574 0.7500 0.1333 Depolar (U) -- 0.2720 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 -0.28 0.42 0.49 -0.28 0.42 0.49 5 6 0.00 0.00 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.04 6 1 0.00 0.00 0.00 0.28 0.42 -0.49 -0.28 -0.42 0.49 7 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 8 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 6 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.529592017.183742684.29736 X 0.99983 0.00000 -0.01855 Y 0.00000 1.00000 0.00000 Z 0.01855 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05934 0.04294 0.03227 Rotational constants (GHZ): 1.23652 0.89468 0.67233 1 imaginary frequencies ignored. Zero-point vibrational energy 513192.0 (Joules/Mol) 122.65582 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.30 204.10 219.05 275.41 288.40 (Kelvin) 375.01 378.12 582.83 630.69 708.10 854.94 889.61 915.23 934.49 984.96 1150.54 1173.88 1196.66 1215.23 1240.25 1275.88 1341.20 1370.60 1382.51 1384.21 1459.25 1542.86 1544.80 1590.49 1611.20 1652.14 1675.47 1679.33 1700.11 1706.24 1873.04 1885.53 1906.18 1988.26 2031.04 2057.42 2096.39 2182.87 2205.83 2229.21 2311.46 2378.49 2390.49 2424.57 2477.31 2849.13 2970.69 4610.93 4638.31 4669.63 4701.97 4823.15 4829.41 4849.37 4870.59 4970.34 4996.79 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204893 Thermal correction to Enthalpy= 0.205837 Thermal correction to Gibbs Free Energy= 0.160230 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405475 Sum of electronic and thermal Enthalpies= -605.404531 Sum of electronic and thermal Free Energies= -605.450138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.572 36.969 95.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.795 31.008 24.102 Vibration 1 0.597 1.971 4.304 Vibration 2 0.615 1.911 2.779 Vibration 3 0.619 1.900 2.644 Vibration 4 0.634 1.852 2.214 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.643 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.387 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.199223D-73 -73.700662 -169.702045 Total V=0 0.160907D+17 16.206574 37.317017 Vib (Bot) 0.211974D-87 -87.673718 -201.876197 Vib (Bot) 1 0.318266D+01 0.502791 1.157719 Vib (Bot) 2 0.143264D+01 0.156138 0.359522 Vib (Bot) 3 0.133096D+01 0.124165 0.285900 Vib (Bot) 4 0.104502D+01 0.019125 0.044038 Vib (Bot) 5 0.994586D+00 -0.002358 -0.005429 Vib (Bot) 6 0.744966D+00 -0.127864 -0.294417 Vib (Bot) 7 0.738041D+00 -0.131920 -0.303756 Vib (Bot) 8 0.438345D+00 -0.358184 -0.824748 Vib (Bot) 9 0.394885D+00 -0.403529 -0.929160 Vib (Bot) 10 0.336266D+00 -0.473318 -1.089854 Vib (Bot) 11 0.252785D+00 -0.597249 -1.375216 Vib (Bot) 12 0.236938D+00 -0.625366 -1.439958 Vib (V=0) 0.171206D+03 2.233518 5.142865 Vib (V=0) 1 0.372170D+01 0.570741 1.314181 Vib (V=0) 2 0.201739D+01 0.304790 0.701804 Vib (V=0) 3 0.192178D+01 0.283703 0.653251 Vib (V=0) 4 0.165848D+01 0.219710 0.505900 Vib (V=0) 5 0.161319D+01 0.207687 0.478216 Vib (V=0) 6 0.139720D+01 0.145260 0.334473 Vib (V=0) 7 0.139146D+01 0.143471 0.330355 Vib (V=0) 8 0.116494D+01 0.066304 0.152671 Vib (V=0) 9 0.113713D+01 0.055810 0.128507 Vib (V=0) 10 0.110256D+01 0.042401 0.097632 Vib (V=0) 11 0.106027D+01 0.025416 0.058522 Vib (V=0) 12 0.105330D+01 0.022552 0.051927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100633D+07 6.002741 13.821822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069086 0.000080520 0.000145430 2 6 0.000070551 -0.000076041 0.000143096 3 6 -0.000036278 -0.000001074 -0.000083788 4 1 -0.000013851 0.000015654 0.000021562 5 6 -0.000043913 0.000000215 -0.000080111 6 1 -0.000011044 -0.000012357 0.000021457 7 1 -0.000005795 0.000058160 -0.000022632 8 1 -0.000007070 -0.000062117 -0.000022729 9 6 -0.000069864 -0.000072729 -0.000035753 10 1 0.000017871 -0.000009431 0.000027284 11 1 0.000055118 0.000038417 0.000000618 12 6 -0.000071950 0.000081525 -0.000037479 13 1 0.000018230 0.000001915 0.000020915 14 1 0.000054930 -0.000037563 -0.000000917 15 6 -0.000016002 -0.000064167 -0.000085258 16 1 -0.000008966 -0.000016611 0.000027194 17 6 -0.000014053 0.000063191 -0.000088846 18 1 -0.000008002 0.000017800 0.000027333 19 6 0.000037497 0.000130412 -0.000087810 20 8 0.000033522 -0.000015906 0.000007725 21 8 -0.000126903 0.000005849 0.000182977 22 6 0.000044418 -0.000138948 -0.000087966 23 8 0.000032467 0.000013286 0.000007698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182977 RMS 0.000061302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088449 RMS 0.000014472 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 --- -0.01802 0.00033 0.00148 0.00315 0.00413 Eigenvalues --- 0.00455 0.00622 0.00707 0.00756 0.00993 Eigenvalues --- 0.01010 0.01052 0.01228 0.01285 0.01409 Eigenvalues --- 0.01490 0.01735 0.01999 0.02167 0.02306 Eigenvalues --- 0.02307 0.02522 0.02588 0.02810 0.02877 Eigenvalues --- 0.03786 0.03941 0.04011 0.04119 0.04407 Eigenvalues --- 0.05211 0.05296 0.06855 0.07358 0.07799 Eigenvalues --- 0.08106 0.09153 0.10114 0.10470 0.10883 Eigenvalues --- 0.11511 0.14861 0.16184 0.17718 0.21625 Eigenvalues --- 0.25743 0.26991 0.27703 0.28084 0.28680 Eigenvalues --- 0.29003 0.29894 0.30433 0.30493 0.33518 Eigenvalues --- 0.34407 0.36620 0.37020 0.40072 0.40210 Eigenvalues --- 0.47724 1.00841 1.02341 Eigenvectors required to have negative eigenvalues: R7 R1 R15 R22 R8 1 0.31425 0.31425 0.22510 0.22509 0.16199 R2 R6 R12 R25 R18 1 0.16197 0.15963 0.15962 0.12827 0.12827 Angle between quadratic step and forces= 83.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021015 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21729 0.00002 0.00000 -0.00134 -0.00134 4.21595 R2 4.64983 0.00001 0.00000 0.00008 0.00008 4.64991 R3 2.02945 0.00005 0.00000 0.00016 0.00016 2.02961 R4 2.86799 0.00001 0.00000 0.00004 0.00004 2.86804 R5 2.59017 -0.00004 0.00000 0.00017 0.00017 2.59034 R6 5.23744 0.00000 0.00000 -0.00148 -0.00148 5.23596 R7 4.21727 0.00002 0.00000 -0.00132 -0.00132 4.21595 R8 4.64996 0.00001 0.00000 -0.00005 -0.00005 4.64991 R9 2.02946 0.00004 0.00000 0.00015 0.00015 2.02961 R10 2.86801 0.00001 0.00000 0.00003 0.00003 2.86804 R11 2.59017 -0.00004 0.00000 0.00017 0.00017 2.59034 R12 5.23733 0.00000 0.00000 -0.00137 -0.00137 5.23596 R13 2.01276 -0.00004 0.00000 -0.00005 -0.00005 2.01271 R14 2.58899 -0.00006 0.00000 0.00027 0.00027 2.58926 R15 4.93973 0.00002 0.00000 -0.00113 -0.00113 4.93860 R16 5.25824 0.00001 0.00000 -0.00057 -0.00057 5.25767 R17 5.22648 0.00000 0.00000 -0.00018 -0.00018 5.22629 R18 5.24449 -0.00001 0.00000 -0.00088 -0.00088 5.24361 R19 2.79839 -0.00001 0.00000 -0.00013 -0.00013 2.79825 R20 5.13814 0.00000 0.00000 0.00088 0.00088 5.13902 R21 2.01276 -0.00003 0.00000 -0.00004 -0.00004 2.01271 R22 4.93969 0.00002 0.00000 -0.00109 -0.00109 4.93860 R23 5.25816 0.00001 0.00000 -0.00049 -0.00049 5.25767 R24 5.22640 0.00000 0.00000 -0.00011 -0.00011 5.22629 R25 5.24456 -0.00001 0.00000 -0.00095 -0.00095 5.24361 R26 2.79840 -0.00001 0.00000 -0.00015 -0.00015 2.79825 R27 5.13806 0.00000 0.00000 0.00095 0.00095 5.13902 R28 2.04414 -0.00002 0.00000 -0.00007 -0.00007 2.04407 R29 2.05014 0.00006 0.00000 0.00017 0.00017 2.05031 R30 2.94862 -0.00005 0.00000 -0.00032 -0.00032 2.94830 R31 2.04412 -0.00001 0.00000 -0.00005 -0.00005 2.04407 R32 2.05014 0.00006 0.00000 0.00017 0.00017 2.05031 R33 2.02607 0.00003 0.00000 0.00007 0.00007 2.02614 R34 2.63863 0.00005 0.00000 -0.00021 -0.00021 2.63842 R35 2.02607 0.00003 0.00000 0.00007 0.00007 2.02614 R36 2.25201 0.00000 0.00000 0.00004 0.00004 2.25205 R37 2.63434 0.00003 0.00000 0.00015 0.00015 2.63450 R38 2.63436 0.00002 0.00000 0.00014 0.00014 2.63450 R39 2.25201 0.00000 0.00000 0.00004 0.00004 2.25205 A1 1.44895 -0.00001 0.00000 -0.00010 -0.00010 1.44885 A2 2.15468 -0.00001 0.00000 0.00006 0.00006 2.15474 A3 0.86881 -0.00001 0.00000 0.00010 0.00010 0.86891 A4 2.03535 -0.00002 0.00000 -0.00016 -0.00016 2.03519 A5 2.07993 0.00000 0.00000 0.00002 0.00002 2.07995 A6 1.48621 0.00000 0.00000 0.00007 0.00007 1.48628 A7 2.09678 0.00002 0.00000 0.00001 0.00001 2.09679 A8 2.19844 -0.00001 0.00000 0.00038 0.00038 2.19882 A9 1.37931 -0.00001 0.00000 -0.00010 -0.00010 1.37921 A10 1.44899 -0.00001 0.00000 -0.00014 -0.00014 1.44885 A11 2.15471 -0.00001 0.00000 0.00003 0.00003 2.15474 A12 0.86882 -0.00001 0.00000 0.00009 0.00009 0.86891 A13 2.03536 -0.00002 0.00000 -0.00016 -0.00016 2.03519 A14 2.07993 0.00000 0.00000 0.00002 0.00002 2.07995 A15 1.48613 0.00000 0.00000 0.00015 0.00015 1.48628 A16 2.09678 0.00002 0.00000 0.00001 0.00001 2.09679 A17 2.19844 -0.00001 0.00000 0.00038 0.00038 2.19882 A18 1.37939 -0.00001 0.00000 -0.00018 -0.00018 1.37921 A19 1.87823 0.00000 0.00000 -0.00001 -0.00001 1.87822 A20 0.86595 0.00000 0.00000 0.00008 0.00008 0.86603 A21 2.21555 -0.00001 0.00000 -0.00001 -0.00001 2.21554 A22 1.31629 0.00000 0.00000 0.00049 0.00049 1.31677 A23 0.94255 0.00000 0.00000 0.00066 0.00066 0.94321 A24 2.06708 0.00000 0.00000 0.00083 0.00083 2.06791 A25 2.10320 0.00001 0.00000 -0.00014 -0.00014 2.10306 A26 2.29627 0.00001 0.00000 0.00012 0.00012 2.29640 A27 1.60497 0.00000 0.00000 -0.00003 -0.00003 1.60495 A28 1.74670 0.00000 0.00000 0.00000 0.00000 1.74670 A29 1.57556 0.00001 0.00000 -0.00008 -0.00008 1.57548 A30 1.88810 0.00000 0.00000 -0.00012 -0.00012 1.88798 A31 0.84473 0.00000 0.00000 0.00013 0.00013 0.84486 A32 0.96540 0.00000 0.00000 0.00007 0.00007 0.96547 A33 0.80389 0.00000 0.00000 0.00023 0.00023 0.80412 A34 1.48103 0.00000 0.00000 -0.00007 -0.00007 1.48096 A35 0.93480 0.00000 0.00000 0.00018 0.00018 0.93498 A36 2.22113 0.00000 0.00000 -0.00006 -0.00006 2.22108 A37 1.30621 0.00000 0.00000 0.00020 0.00020 1.30641 A38 2.44636 0.00000 0.00000 0.00001 0.00001 2.44637 A39 1.35240 -0.00001 0.00000 -0.00026 -0.00026 1.35214 A40 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A41 0.86597 0.00000 0.00000 0.00006 0.00006 0.86603 A42 2.21554 -0.00001 0.00000 0.00000 0.00000 2.21554 A43 2.29626 0.00001 0.00000 0.00013 0.00013 2.29640 A44 1.60503 0.00000 0.00000 -0.00008 -0.00008 1.60495 A45 1.74680 0.00000 0.00000 -0.00010 -0.00010 1.74670 A46 1.57550 0.00001 0.00000 -0.00001 -0.00001 1.57548 A47 1.88811 0.00000 0.00000 -0.00013 -0.00013 1.88798 A48 1.31641 0.00000 0.00000 0.00037 0.00037 1.31677 A49 0.94251 0.00000 0.00000 0.00070 0.00070 0.94321 A50 2.06716 -0.00001 0.00000 0.00075 0.00075 2.06791 A51 2.10320 0.00001 0.00000 -0.00014 -0.00014 2.10306 A52 0.84474 0.00000 0.00000 0.00012 0.00012 0.84486 A53 0.96541 0.00000 0.00000 0.00007 0.00007 0.96547 A54 0.80388 0.00000 0.00000 0.00023 0.00023 0.80412 A55 1.48093 0.00000 0.00000 0.00003 0.00003 1.48096 A56 0.93480 0.00000 0.00000 0.00018 0.00018 0.93498 A57 2.22111 -0.00001 0.00000 -0.00003 -0.00003 2.22108 A58 1.30622 -0.00001 0.00000 0.00019 0.00019 1.30641 A59 2.44627 0.00000 0.00000 0.00010 0.00010 2.44637 A60 1.35242 -0.00001 0.00000 -0.00028 -0.00028 1.35214 A61 1.93126 0.00001 0.00000 -0.00004 -0.00004 1.93122 A62 1.86461 0.00000 0.00000 0.00008 0.00008 1.86469 A63 1.96306 0.00000 0.00000 -0.00006 -0.00006 1.96300 A64 2.76904 0.00000 0.00000 -0.00028 -0.00028 2.76876 A65 1.53660 0.00000 0.00000 0.00005 0.00005 1.53664 A66 0.98704 0.00000 0.00000 0.00019 0.00019 0.98723 A67 2.60703 0.00000 0.00000 -0.00026 -0.00026 2.60677 A68 1.77258 -0.00001 0.00000 0.00003 0.00003 1.77261 A69 1.86346 0.00000 0.00000 -0.00022 -0.00022 1.86323 A70 1.93865 0.00000 0.00000 0.00000 0.00000 1.93864 A71 1.89823 0.00000 0.00000 0.00024 0.00024 1.89847 A72 1.96306 0.00000 0.00000 -0.00006 -0.00006 1.96300 A73 1.93127 0.00000 0.00000 -0.00005 -0.00005 1.93122 A74 1.86461 0.00000 0.00000 0.00008 0.00008 1.86469 A75 1.53659 0.00000 0.00000 0.00006 0.00006 1.53664 A76 2.76903 0.00000 0.00000 -0.00027 -0.00027 2.76876 A77 1.77262 -0.00001 0.00000 0.00000 0.00000 1.77261 A78 0.98708 0.00000 0.00000 0.00016 0.00016 0.98723 A79 2.60699 0.00000 0.00000 -0.00022 -0.00022 2.60677 A80 1.93861 0.00000 0.00000 0.00003 0.00003 1.93864 A81 1.89824 0.00000 0.00000 0.00023 0.00023 1.89847 A82 1.86348 0.00000 0.00000 -0.00024 -0.00024 1.86323 A83 2.09485 0.00001 0.00000 0.00005 0.00005 2.09490 A84 2.07502 -0.00001 0.00000 -0.00013 -0.00013 2.07489 A85 2.01665 0.00000 0.00000 0.00029 0.00029 2.01694 A86 1.56606 -0.00001 0.00000 0.00005 0.00005 1.56611 A87 2.08557 0.00001 0.00000 0.00013 0.00013 2.08570 A88 2.07501 -0.00001 0.00000 -0.00012 -0.00012 2.07489 A89 2.09486 0.00001 0.00000 0.00004 0.00004 2.09490 A90 1.56607 -0.00001 0.00000 0.00004 0.00004 1.56611 A91 2.01667 0.00000 0.00000 0.00028 0.00028 2.01694 A92 2.08556 0.00001 0.00000 0.00013 0.00013 2.08570 A93 1.80330 -0.00002 0.00000 -0.00023 -0.00023 1.80307 A94 1.94684 0.00002 0.00000 -0.00015 -0.00015 1.94669 A95 2.29281 -0.00003 0.00000 -0.00029 -0.00029 2.29252 A96 1.85180 0.00005 0.00000 0.00032 0.00032 1.85212 A97 2.13853 -0.00002 0.00000 -0.00004 -0.00004 2.13850 A98 1.93274 -0.00009 0.00000 -0.00049 -0.00049 1.93224 A99 1.94677 0.00002 0.00000 -0.00008 -0.00008 1.94669 A100 1.80332 -0.00003 0.00000 -0.00025 -0.00025 1.80307 A101 1.85178 0.00005 0.00000 0.00034 0.00034 1.85212 A102 2.29281 -0.00003 0.00000 -0.00030 -0.00030 2.29252 A103 2.13855 -0.00002 0.00000 -0.00005 -0.00005 2.13850 D1 2.97611 -0.00001 0.00000 0.00002 0.00002 2.97613 D2 0.79661 -0.00002 0.00000 0.00006 0.00006 0.79667 D3 -1.22555 -0.00001 0.00000 0.00033 0.00033 -1.22522 D4 -0.56475 0.00000 0.00000 -0.00033 -0.00033 -0.56509 D5 -2.74425 0.00000 0.00000 -0.00030 -0.00030 -2.74455 D6 1.51677 0.00000 0.00000 -0.00003 -0.00003 1.51675 D7 1.15591 0.00000 0.00000 -0.00020 -0.00020 1.15571 D8 -1.02359 0.00000 0.00000 -0.00016 -0.00016 -1.02375 D9 -3.04575 0.00000 0.00000 0.00011 0.00011 -3.04565 D10 1.71299 0.00000 0.00000 0.00010 0.00010 1.71309 D11 -1.17651 -0.00001 0.00000 -0.00016 -0.00016 -1.17668 D12 -0.06120 0.00001 0.00000 0.00018 0.00018 -0.06102 D13 -2.95070 0.00000 0.00000 -0.00008 -0.00008 -2.95078 D14 -2.79342 0.00000 0.00000 0.00058 0.00058 -2.79284 D15 0.60026 -0.00001 0.00000 0.00032 0.00032 0.60058 D16 1.30132 0.00001 0.00000 0.00020 0.00020 1.30151 D17 -1.58818 0.00000 0.00000 -0.00007 -0.00007 -1.58825 D18 1.79513 -0.00001 0.00000 -0.00015 -0.00015 1.79499 D19 -2.15908 -0.00004 0.00000 -0.00048 -0.00048 -2.15955 D20 0.31250 0.00000 0.00000 0.00004 0.00004 0.31254 D21 2.64147 -0.00002 0.00000 -0.00029 -0.00029 2.64119 D22 2.39997 -0.00002 0.00000 0.00001 0.00001 2.39998 D23 -1.55424 -0.00004 0.00000 -0.00032 -0.00032 -1.55456 D24 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-0.00026 -0.00026 -1.30151 D43 2.15909 0.00004 0.00000 0.00046 0.00046 2.15955 D44 -1.79514 0.00001 0.00000 0.00015 0.00015 -1.79499 D45 -2.64133 0.00003 0.00000 0.00014 0.00014 -2.64119 D46 -0.31238 0.00000 0.00000 -0.00016 -0.00016 -0.31254 D47 1.55445 0.00005 0.00000 0.00011 0.00011 1.55456 D48 -2.39978 0.00002 0.00000 -0.00019 -0.00019 -2.39998 D49 -0.52986 0.00003 0.00000 0.00016 0.00016 -0.52970 D50 1.79910 0.00000 0.00000 -0.00015 -0.00015 1.79895 D51 0.52892 0.00000 0.00000 0.00002 0.00002 0.52894 D52 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D53 1.79473 0.00000 0.00000 0.00095 0.00095 1.79568 D54 -0.02459 0.00001 0.00000 0.00020 0.00020 -0.02440 D55 0.51576 0.00000 0.00000 0.00011 0.00011 0.51587 D56 0.88403 0.00000 0.00000 0.00012 0.00012 0.88415 D57 -0.41880 0.00000 0.00000 -0.00007 -0.00007 -0.41888 D58 -1.76113 0.00001 0.00000 0.00022 0.00022 -1.76091 D59 -1.79481 0.00000 0.00000 -0.00086 -0.00086 -1.79568 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 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-0.00021 -0.00021 -2.06203 D171 -0.84524 -0.00001 0.00000 0.00032 0.00032 -0.84492 D172 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D173 0.31101 0.00000 0.00000 0.00007 0.00007 0.31108 D174 1.33023 0.00000 0.00000 0.00024 0.00024 1.33047 D175 -2.90705 0.00000 0.00000 0.00010 0.00010 -2.90694 D176 -1.15631 0.00000 0.00000 0.00032 0.00032 -1.15599 D177 -0.31110 0.00000 0.00000 0.00003 0.00003 -0.31108 D178 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D179 1.01915 0.00000 0.00000 0.00024 0.00024 1.01939 D180 3.06506 0.00000 0.00000 0.00010 0.00010 3.06517 D181 -2.17549 0.00000 0.00000 0.00011 0.00011 -2.17538 D182 -1.33028 0.00000 0.00000 -0.00019 -0.00019 -1.33047 D183 -1.01924 0.00000 0.00000 -0.00015 -0.00015 -1.01939 D184 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D185 2.04589 0.00000 0.00000 -0.00011 -0.00011 2.04578 D186 2.06179 0.00000 0.00000 0.00023 0.00023 2.06203 D187 2.90700 0.00000 0.00000 -0.00006 -0.00006 2.90694 D188 -3.06515 0.00000 0.00000 -0.00002 -0.00002 -3.06517 D189 -2.04592 0.00000 0.00000 0.00015 0.00015 -2.04578 D190 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D191 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D192 0.80477 0.00001 0.00000 -0.00013 -0.00013 0.80464 D193 2.89085 0.00001 0.00000 0.00026 0.00026 2.89112 D194 -0.80481 -0.00001 0.00000 0.00017 0.00017 -0.80464 D195 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D196 2.08605 0.00000 0.00000 0.00043 0.00043 2.08648 D197 -2.89087 -0.00001 0.00000 -0.00024 -0.00024 -2.89112 D198 -2.08609 0.00000 0.00000 -0.00038 -0.00038 -2.08648 D199 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D200 1.13068 0.00002 0.00000 0.00052 0.00052 1.13120 D201 0.14608 -0.00001 0.00000 0.00048 0.00048 0.14656 D202 -3.00455 -0.00001 0.00000 -0.00001 -0.00001 -3.00456 D203 -1.13072 -0.00002 0.00000 -0.00049 -0.00048 -1.13120 D204 -0.14609 0.00001 0.00000 -0.00046 -0.00046 -0.14656 D205 3.00456 0.00001 0.00000 0.00000 0.00000 3.00456 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-9.224272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2317 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4606 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5177 -DE/DX = 0.0 ! ! R5 R(1,15) 1.3707 -DE/DX = 0.0 ! ! R6 R(1,19) 2.7715 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2317 -DE/DX = 0.0 ! ! R8 R(2,6) 2.4607 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0739 -DE/DX = 0.0 ! ! R10 R(2,9) 1.5177 -DE/DX = 0.0 ! ! R11 R(2,17) 1.3707 -DE/DX = 0.0 ! ! R12 R(2,22) 2.7715 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0651 -DE/DX = 0.0 ! ! R14 R(3,5) 1.37 -DE/DX = -0.0001 ! ! R15 R(3,8) 2.614 -DE/DX = 0.0 ! ! R16 R(3,12) 2.7825 -DE/DX = 0.0 ! ! R17 R(3,13) 2.7657 -DE/DX = 0.0 ! ! R18 R(3,15) 2.7753 -DE/DX = 0.0 ! ! R19 R(3,19) 1.4808 -DE/DX = 0.0 ! ! R20 R(4,12) 2.719 -DE/DX = 0.0 ! ! R21 R(5,6) 1.0651 -DE/DX = 0.0 ! ! R22 R(5,7) 2.614 -DE/DX = 0.0 ! ! R23 R(5,9) 2.7825 -DE/DX = 0.0 ! ! R24 R(5,10) 2.7657 -DE/DX = 0.0 ! ! R25 R(5,17) 2.7753 -DE/DX = 0.0 ! ! R26 R(5,22) 1.4809 -DE/DX = 0.0 ! ! R27 R(6,9) 2.7189 -DE/DX = 0.0 ! ! R28 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R29 R(9,11) 1.0849 -DE/DX = 0.0001 ! ! R30 R(9,12) 1.5603 -DE/DX = -0.0001 ! ! R31 R(12,13) 1.0817 -DE/DX = 0.0 ! ! R32 R(12,14) 1.0849 -DE/DX = 0.0001 ! ! R33 R(15,16) 1.0722 -DE/DX = 0.0 ! ! R34 R(15,17) 1.3963 -DE/DX = 0.0 ! ! R35 R(17,18) 1.0722 -DE/DX = 0.0 ! ! R36 R(19,20) 1.1917 -DE/DX = 0.0 ! ! R37 R(19,21) 1.394 -DE/DX = 0.0 ! ! R38 R(21,22) 1.394 -DE/DX = 0.0 ! ! R39 R(22,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(4,1,8) 83.0188 -DE/DX = 0.0 ! ! A2 A(4,1,15) 123.4538 -DE/DX = 0.0 ! ! A3 A(4,1,19) 49.7794 -DE/DX = 0.0 ! ! A4 A(8,1,12) 116.6172 -DE/DX = 0.0 ! ! A5 A(8,1,15) 119.1711 -DE/DX = 0.0 ! ! A6 A(8,1,19) 85.1535 -DE/DX = 0.0 ! ! A7 A(12,1,15) 120.1368 -DE/DX = 0.0 ! ! A8 A(12,1,19) 125.9614 -DE/DX = 0.0 ! ! A9 A(15,1,19) 79.0286 -DE/DX = 0.0 ! ! A10 A(6,2,7) 83.0211 -DE/DX = 0.0 ! ! A11 A(6,2,17) 123.4557 -DE/DX = 0.0 ! ! A12 A(6,2,22) 49.7797 -DE/DX = 0.0 ! ! A13 A(7,2,9) 116.6173 -DE/DX = 0.0 ! ! A14 A(7,2,17) 119.1712 -DE/DX = 0.0 ! ! A15 A(7,2,22) 85.1487 -DE/DX = 0.0 ! ! A16 A(9,2,17) 120.1367 -DE/DX = 0.0 ! ! A17 A(9,2,22) 125.9612 -DE/DX = 0.0 ! ! A18 A(17,2,22) 79.0334 -DE/DX = 0.0 ! ! A19 A(1,3,5) 107.6148 -DE/DX = 0.0 ! ! A20 A(1,3,13) 49.6154 -DE/DX = 0.0 ! ! A21 A(4,3,5) 126.9419 -DE/DX = 0.0 ! ! A22 A(4,3,8) 75.4177 -DE/DX = 0.0 ! ! A23 A(4,3,13) 54.0041 -DE/DX = 0.0 ! ! A24 A(4,3,15) 118.4352 -DE/DX = 0.0 ! ! A25 A(4,3,19) 120.5047 -DE/DX = 0.0 ! ! A26 A(5,3,8) 131.5668 -DE/DX = 0.0 ! ! A27 A(5,3,12) 91.9583 -DE/DX = 0.0 ! ! A28 A(5,3,13) 100.0783 -DE/DX = 0.0 ! ! A29 A(5,3,15) 90.273 -DE/DX = 0.0 ! ! A30 A(5,3,19) 108.1802 -DE/DX = 0.0 ! ! A31 A(8,3,12) 48.3993 -DE/DX = 0.0 ! ! A32 A(8,3,13) 55.3132 -DE/DX = 0.0 ! ! A33 A(8,3,15) 46.0592 -DE/DX = 0.0 ! ! A34 A(8,3,19) 84.8567 -DE/DX = 0.0 ! ! A35 A(12,3,15) 53.56 -DE/DX = 0.0 ! ! A36 A(12,3,19) 127.2615 -DE/DX = 0.0 ! ! A37 A(13,3,15) 74.8403 -DE/DX = 0.0 ! ! A38 A(13,3,19) 140.1662 -DE/DX = 0.0 ! ! A39 A(15,3,19) 77.4869 -DE/DX = 0.0 ! ! A40 A(2,5,3) 107.614 -DE/DX = 0.0 ! ! A41 A(2,5,10) 49.6163 -DE/DX = 0.0 ! ! A42 A(3,5,6) 126.9409 -DE/DX = 0.0 ! ! A43 A(3,5,7) 131.5661 -DE/DX = 0.0 ! ! A44 A(3,5,9) 91.9612 -DE/DX = 0.0 ! ! A45 A(3,5,10) 100.0845 -DE/DX = 0.0 ! ! A46 A(3,5,17) 90.2693 -DE/DX = 0.0 ! ! A47 A(3,5,22) 108.1805 -DE/DX = 0.0 ! ! A48 A(6,5,7) 75.4245 -DE/DX = 0.0 ! ! A49 A(6,5,10) 54.002 -DE/DX = 0.0 ! ! A50 A(6,5,17) 118.4397 -DE/DX = 0.0 ! ! A51 A(6,5,22) 120.5046 -DE/DX = 0.0 ! ! A52 A(7,5,9) 48.4002 -DE/DX = 0.0 ! ! A53 A(7,5,10) 55.3137 -DE/DX = 0.0 ! ! A54 A(7,5,17) 46.0591 -DE/DX = 0.0 ! ! A55 A(7,5,22) 84.8513 -DE/DX = 0.0 ! ! A56 A(9,5,17) 53.5602 -DE/DX = 0.0 ! ! A57 A(9,5,22) 127.26 -DE/DX = 0.0 ! ! A58 A(10,5,17) 74.8407 -DE/DX = 0.0 ! ! A59 A(10,5,22) 140.1611 -DE/DX = 0.0 ! ! A60 A(17,5,22) 77.4879 -DE/DX = 0.0 ! ! A61 A(2,9,10) 110.6531 -DE/DX = 0.0 ! ! A62 A(2,9,11) 106.8345 -DE/DX = 0.0 ! ! A63 A(2,9,12) 112.4749 -DE/DX = 0.0 ! ! A64 A(5,9,11) 158.6545 -DE/DX = 0.0 ! ! A65 A(5,9,12) 88.0404 -DE/DX = 0.0 ! ! A66 A(6,9,10) 56.5534 -DE/DX = 0.0 ! ! A67 A(6,9,11) 149.3718 -DE/DX = 0.0 ! ! A68 A(6,9,12) 101.5612 -DE/DX = 0.0 ! ! A69 A(10,9,11) 106.7681 -DE/DX = 0.0 ! ! A70 A(10,9,12) 111.0763 -DE/DX = 0.0 ! ! A71 A(11,9,12) 108.7603 -DE/DX = 0.0 ! ! A72 A(1,12,9) 112.4748 -DE/DX = 0.0 ! ! A73 A(1,12,13) 110.6538 -DE/DX = 0.0 ! ! A74 A(1,12,14) 106.8345 -DE/DX = 0.0 ! ! A75 A(3,12,9) 88.0401 -DE/DX = 0.0 ! ! A76 A(3,12,14) 158.6538 -DE/DX = 0.0 ! ! A77 A(4,12,9) 101.5634 -DE/DX = 0.0 ! ! A78 A(4,12,13) 56.5553 -DE/DX = 0.0 ! ! A79 A(4,12,14) 149.3695 -DE/DX = 0.0 ! ! A80 A(9,12,13) 111.0742 -DE/DX = 0.0 ! ! A81 A(9,12,14) 108.7609 -DE/DX = 0.0 ! ! A82 A(13,12,14) 106.7693 -DE/DX = 0.0 ! ! A83 A(1,15,16) 120.0259 -DE/DX = 0.0 ! ! A84 A(1,15,17) 118.8899 -DE/DX = 0.0 ! ! A85 A(3,15,16) 115.5458 -DE/DX = 0.0 ! ! A86 A(3,15,17) 89.7285 -DE/DX = 0.0 ! ! A87 A(16,15,17) 119.4943 -DE/DX = 0.0 ! ! A88 A(2,17,15) 118.8892 -DE/DX = 0.0 ! ! A89 A(2,17,18) 120.0268 -DE/DX = 0.0 ! ! A90 A(5,17,15) 89.7291 -DE/DX = 0.0 ! ! A91 A(5,17,18) 115.5465 -DE/DX = 0.0 ! ! A92 A(15,17,18) 119.4941 -DE/DX = 0.0 ! ! A93 A(1,19,20) 103.3215 -DE/DX = 0.0 ! ! A94 A(1,19,21) 111.5459 -DE/DX = 0.0 ! ! A95 A(3,19,20) 131.3682 -DE/DX = 0.0 ! ! A96 A(3,19,21) 106.1003 -DE/DX = 0.0 ! ! A97 A(20,19,21) 122.529 -DE/DX = 0.0 ! ! A98 A(19,21,22) 110.7377 -DE/DX = -0.0001 ! ! A99 A(2,22,21) 111.5416 -DE/DX = 0.0 ! ! A100 A(2,22,23) 103.3225 -DE/DX = 0.0 ! ! A101 A(5,22,21) 106.0992 -DE/DX = 0.0 ! ! A102 A(5,22,23) 131.3685 -DE/DX = 0.0 ! ! A103 A(21,22,23) 122.5298 -DE/DX = 0.0 ! ! D1 D(8,1,12,9) 170.5187 -DE/DX = 0.0 ! ! D2 D(8,1,12,13) 45.6427 -DE/DX = 0.0 ! ! D3 D(8,1,12,14) -70.2187 -DE/DX = 0.0 ! ! D4 D(15,1,12,9) -32.358 -DE/DX = 0.0 ! ! D5 D(15,1,12,13) -157.234 -DE/DX = 0.0 ! ! D6 D(15,1,12,14) 86.9046 -DE/DX = 0.0 ! ! D7 D(19,1,12,9) 66.2286 -DE/DX = 0.0 ! ! D8 D(19,1,12,13) -58.6474 -DE/DX = 0.0 ! ! D9 D(19,1,12,14) -174.5088 -DE/DX = 0.0 ! ! D10 D(4,1,15,16) 98.1471 -DE/DX = 0.0 ! ! D11 D(4,1,15,17) -67.4092 -DE/DX = 0.0 ! ! D12 D(8,1,15,16) -3.5063 -DE/DX = 0.0 ! ! D13 D(8,1,15,17) -169.0626 -DE/DX = 0.0 ! ! D14 D(12,1,15,16) -160.0511 -DE/DX = 0.0 ! ! D15 D(12,1,15,17) 34.3926 -DE/DX = 0.0 ! ! D16 D(19,1,15,16) 74.5601 -DE/DX = 0.0 ! ! D17 D(19,1,15,17) -90.9962 -DE/DX = 0.0 ! ! D18 D(4,1,19,20) 102.8535 -DE/DX = 0.0 ! ! D19 D(4,1,19,21) -123.7059 -DE/DX = 0.0 ! ! D20 D(8,1,19,20) 17.9048 -DE/DX = 0.0 ! ! D21 D(8,1,19,21) 151.3453 -DE/DX = 0.0 ! ! D22 D(12,1,19,20) 137.5081 -DE/DX = 0.0 ! ! D23 D(12,1,19,21) -89.0513 -DE/DX = 0.0 ! ! D24 D(15,1,19,20) -103.0736 -DE/DX = 0.0 ! ! D25 D(15,1,19,21) 30.367 -DE/DX = 0.0 ! ! D26 D(7,2,9,10) -45.6395 -DE/DX = 0.0 ! ! D27 D(7,2,9,11) 70.2202 -DE/DX = 0.0 ! ! D28 D(7,2,9,12) -170.5179 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) 157.237 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) -86.9034 -DE/DX = 0.0 ! ! D31 D(17,2,9,12) 32.3586 -DE/DX = 0.0 ! ! D32 D(22,2,9,10) 58.6436 -DE/DX = 0.0 ! ! D33 D(22,2,9,11) 174.5033 -DE/DX = 0.0 ! ! D34 D(22,2,9,12) -66.2348 -DE/DX = 0.0 ! ! D35 D(6,2,17,15) 67.405 -DE/DX = 0.0 ! ! D36 D(6,2,17,18) -98.1508 -DE/DX = 0.0 ! ! D37 D(7,2,17,15) 169.063 -DE/DX = 0.0 ! ! D38 D(7,2,17,18) 3.5072 -DE/DX = 0.0 ! ! D39 D(9,2,17,15) -34.392 -DE/DX = 0.0 ! ! D40 D(9,2,17,18) 160.0522 -DE/DX = 0.0 ! ! D41 D(22,2,17,15) 90.9994 -DE/DX = 0.0 ! ! D42 D(22,2,17,18) -74.5565 -DE/DX = 0.0 ! ! D43 D(6,2,22,21) 123.707 -DE/DX = 0.0 ! ! D44 D(6,2,22,23) -102.8538 -DE/DX = 0.0 ! ! D45 D(7,2,22,21) -151.3372 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -17.8979 -DE/DX = 0.0 ! ! D47 D(9,2,22,21) 89.0632 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) -137.4975 -DE/DX = 0.0 ! ! D49 D(17,2,22,21) -30.3585 -DE/DX = 0.0 ! ! D50 D(17,2,22,23) 103.0807 -DE/DX = 0.0 ! ! D51 D(12,3,4,1) 30.3047 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) -0.005 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 102.8304 -DE/DX = 0.0 ! ! D54 D(1,3,5,7) -1.4091 -DE/DX = 0.0 ! ! D55 D(1,3,5,9) 29.5509 -DE/DX = 0.0 ! ! D56 D(1,3,5,10) 50.6509 -DE/DX = 0.0 ! ! D57 D(1,3,5,17) -23.9956 -DE/DX = 0.0 ! ! D58 D(1,3,5,22) -100.9051 -DE/DX = 0.0 ! ! D59 D(4,3,5,2) -102.8352 -DE/DX = 0.0 ! ! D60 D(4,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D61 D(4,3,5,7) -104.2393 -DE/DX = 0.0 ! ! D62 D(4,3,5,9) -73.2793 -DE/DX = 0.0 ! ! D63 D(4,3,5,10) -52.1792 -DE/DX = 0.0 ! ! D64 D(4,3,5,17) -126.8258 -DE/DX = 0.0 ! ! D65 D(4,3,5,22) 156.2647 -DE/DX = 0.0 ! ! D66 D(8,3,5,2) 1.3947 -DE/DX = 0.0 ! ! D67 D(8,3,5,6) 104.2301 -DE/DX = 0.0 ! ! D68 D(8,3,5,7) -0.0094 -DE/DX = 0.0 ! ! D69 D(8,3,5,9) 30.9506 -DE/DX = 0.0 ! ! D70 D(8,3,5,10) 52.0506 -DE/DX = 0.0 ! ! D71 D(8,3,5,17) -22.5959 -DE/DX = 0.0 ! ! D72 D(8,3,5,22) -99.5054 -DE/DX = 0.0 ! ! D73 D(12,3,5,2) -29.5578 -DE/DX = 0.0 ! ! D74 D(12,3,5,6) 73.2776 -DE/DX = 0.0 ! ! D75 D(12,3,5,7) -30.9619 -DE/DX = 0.0 ! ! D76 D(12,3,5,9) -0.0019 -DE/DX = 0.0 ! ! D77 D(12,3,5,10) 21.0982 -DE/DX = 0.0 ! ! D78 D(12,3,5,17) -53.5484 -DE/DX = 0.0 ! ! D79 D(12,3,5,22) -130.4579 -DE/DX = 0.0 ! ! D80 D(13,3,5,2) -50.6583 -DE/DX = 0.0 ! ! D81 D(13,3,5,6) 52.1771 -DE/DX = 0.0 ! ! D82 D(13,3,5,7) -52.0624 -DE/DX = 0.0 ! ! D83 D(13,3,5,9) -21.1025 -DE/DX = 0.0 ! ! D84 D(13,3,5,10) -0.0024 -DE/DX = 0.0 ! ! D85 D(13,3,5,17) -74.6489 -DE/DX = 0.0 ! ! D86 D(13,3,5,22) -151.5584 -DE/DX = 0.0 ! ! D87 D(15,3,5,2) 23.9887 -DE/DX = 0.0 ! ! D88 D(15,3,5,6) 126.8241 -DE/DX = 0.0 ! ! D89 D(15,3,5,7) 22.5845 -DE/DX = 0.0 ! ! D90 D(15,3,5,9) 53.5445 -DE/DX = 0.0 ! ! D91 D(15,3,5,10) 74.6446 -DE/DX = 0.0 ! ! D92 D(15,3,5,17) -0.0019 -DE/DX = 0.0 ! ! D93 D(15,3,5,22) -76.9115 -DE/DX = 0.0 ! ! D94 D(19,3,5,2) 100.8985 -DE/DX = 0.0 ! ! D95 D(19,3,5,6) -156.2661 -DE/DX = 0.0 ! ! D96 D(19,3,5,7) 99.4943 -DE/DX = 0.0 ! ! D97 D(19,3,5,9) 130.4543 -DE/DX = 0.0 ! ! D98 D(19,3,5,10) 151.5544 -DE/DX = 0.0 ! ! D99 D(19,3,5,17) 76.9079 -DE/DX = 0.0 ! ! D100 D(19,3,5,22) -0.0017 -DE/DX = 0.0 ! ! D101 D(5,3,12,9) 0.0034 -DE/DX = 0.0 ! ! D102 D(5,3,12,14) 142.8024 -DE/DX = 0.0 ! ! D103 D(8,3,12,9) -149.026 -DE/DX = 0.0 ! ! D104 D(8,3,12,14) -6.227 -DE/DX = 0.0 ! ! D105 D(15,3,12,9) -88.8896 -DE/DX = 0.0 ! ! D106 D(15,3,12,14) 53.9093 -DE/DX = 0.0 ! ! D107 D(19,3,12,9) -114.7217 -DE/DX = 0.0 ! ! D108 D(19,3,12,14) 28.0772 -DE/DX = 0.0 ! ! D109 D(4,3,15,16) -103.7611 -DE/DX = 0.0 ! ! D110 D(4,3,15,17) 133.3219 -DE/DX = 0.0 ! ! D111 D(5,3,15,16) 122.9209 -DE/DX = 0.0 ! ! D112 D(5,3,15,17) 0.0038 -DE/DX = 0.0 ! ! D113 D(8,3,15,16) -80.6076 -DE/DX = 0.0 ! ! D114 D(8,3,15,17) 156.4753 -DE/DX = 0.0 ! ! D115 D(12,3,15,16) -144.8464 -DE/DX = 0.0 ! ! D116 D(12,3,15,17) 92.2366 -DE/DX = 0.0 ! ! D117 D(13,3,15,16) -136.7085 -DE/DX = 0.0 ! ! D118 D(13,3,15,17) 100.3744 -DE/DX = 0.0 ! ! D119 D(19,3,15,16) 14.346 -DE/DX = 0.0 ! ! D120 D(19,3,15,17) -108.571 -DE/DX = 0.0 ! ! D121 D(4,3,19,20) 17.5112 -DE/DX = 0.0 ! ! D122 D(4,3,19,21) -163.0706 -DE/DX = 0.0 ! ! D123 D(5,3,19,20) 175.588 -DE/DX = 0.0 ! ! D124 D(5,3,19,21) -4.9937 -DE/DX = 0.0 ! ! D125 D(8,3,19,20) -52.2199 -DE/DX = 0.0 ! ! D126 D(8,3,19,21) 127.1983 -DE/DX = 0.0 ! ! D127 D(12,3,19,20) -77.2535 -DE/DX = 0.0 ! ! D128 D(12,3,19,21) 102.1648 -DE/DX = 0.0 ! ! D129 D(13,3,19,20) -51.4724 -DE/DX = 0.0 ! ! D130 D(13,3,19,21) 127.9458 -DE/DX = 0.0 ! ! D131 D(15,3,19,20) -98.2965 -DE/DX = 0.0 ! ! D132 D(15,3,19,21) 81.1217 -DE/DX = 0.0 ! ! D133 D(9,5,6,2) -30.3032 -DE/DX = 0.0 ! ! D134 D(3,5,9,11) -142.797 -DE/DX = 0.0 ! ! D135 D(3,5,9,12) 0.0034 -DE/DX = 0.0 ! ! D136 D(7,5,9,11) 6.2251 -DE/DX = 0.0 ! ! D137 D(7,5,9,12) 149.0255 -DE/DX = 0.0 ! ! D138 D(17,5,9,11) -53.9107 -DE/DX = 0.0 ! ! D139 D(17,5,9,12) 88.8897 -DE/DX = 0.0 ! ! D140 D(22,5,9,11) -28.0695 -DE/DX = 0.0 ! ! D141 D(22,5,9,12) 114.7309 -DE/DX = 0.0 ! ! D142 D(3,5,17,15) 0.0038 -DE/DX = 0.0 ! ! D143 D(3,5,17,18) -122.9135 -DE/DX = 0.0 ! ! D144 D(6,5,17,15) -133.3126 -DE/DX = 0.0 ! ! D145 D(6,5,17,18) 103.7701 -DE/DX = 0.0 ! ! D146 D(7,5,17,15) -156.4752 -DE/DX = 0.0 ! ! D147 D(7,5,17,18) 80.6074 -DE/DX = 0.0 ! ! D148 D(9,5,17,15) -92.2353 -DE/DX = 0.0 ! ! D149 D(9,5,17,18) 144.8474 -DE/DX = 0.0 ! ! D150 D(10,5,17,15) -100.3742 -DE/DX = 0.0 ! ! D151 D(10,5,17,18) 136.7085 -DE/DX = 0.0 ! ! D152 D(22,5,17,15) 108.5798 -DE/DX = 0.0 ! ! D153 D(22,5,17,18) -14.3375 -DE/DX = 0.0 ! ! D154 D(3,5,22,21) 4.9964 -DE/DX = 0.0 ! ! D155 D(3,5,22,23) -175.5866 -DE/DX = 0.0 ! ! D156 D(6,5,22,21) 163.0713 -DE/DX = 0.0 ! ! D157 D(6,5,22,23) -17.5118 -DE/DX = 0.0 ! ! D158 D(7,5,22,21) -127.1931 -DE/DX = 0.0 ! ! D159 D(7,5,22,23) 52.2239 -DE/DX = 0.0 ! ! D160 D(9,5,22,21) -102.1655 -DE/DX = 0.0 ! ! D161 D(9,5,22,23) 77.2514 -DE/DX = 0.0 ! ! D162 D(10,5,22,21) -127.9494 -DE/DX = 0.0 ! ! D163 D(10,5,22,23) 51.4675 -DE/DX = 0.0 ! ! D164 D(17,5,22,21) -81.1153 -DE/DX = 0.0 ! ! D165 D(17,5,22,23) 98.3017 -DE/DX = 0.0 ! ! D166 D(2,9,12,1) -0.0004 -DE/DX = 0.0 ! ! D167 D(2,9,12,3) 48.4265 -DE/DX = 0.0 ! ! D168 D(2,9,12,4) 66.2476 -DE/DX = 0.0 ! ! D169 D(2,9,12,13) 124.6447 -DE/DX = 0.0 ! ! D170 D(2,9,12,14) -118.1333 -DE/DX = 0.0 ! ! D171 D(5,9,12,1) -48.4286 -DE/DX = 0.0 ! ! D172 D(5,9,12,3) -0.0017 -DE/DX = 0.0 ! ! D173 D(5,9,12,4) 17.8194 -DE/DX = 0.0 ! ! D174 D(5,9,12,13) 76.2165 -DE/DX = 0.0 ! ! D175 D(5,9,12,14) -166.5615 -DE/DX = 0.0 ! ! D176 D(6,9,12,1) -66.2519 -DE/DX = 0.0 ! ! D177 D(6,9,12,3) -17.825 -DE/DX = 0.0 ! ! D178 D(6,9,12,4) -0.0039 -DE/DX = 0.0 ! ! D179 D(6,9,12,13) 58.3932 -DE/DX = 0.0 ! ! D180 D(6,9,12,14) 175.6152 -DE/DX = 0.0 ! ! D181 D(10,9,12,1) -124.6464 -DE/DX = 0.0 ! ! D182 D(10,9,12,3) -76.2194 -DE/DX = 0.0 ! ! D183 D(10,9,12,4) -58.3984 -DE/DX = 0.0 ! ! D184 D(10,9,12,13) -0.0012 -DE/DX = 0.0 ! ! D185 D(10,9,12,14) 117.2208 -DE/DX = 0.0 ! ! D186 D(11,9,12,1) 118.1321 -DE/DX = 0.0 ! ! D187 D(11,9,12,3) 166.5591 -DE/DX = 0.0 ! ! D188 D(11,9,12,4) -175.6199 -DE/DX = 0.0 ! ! D189 D(11,9,12,13) -117.2227 -DE/DX = 0.0 ! ! D190 D(11,9,12,14) -0.0007 -DE/DX = 0.0 ! ! D191 D(1,15,17,2) -0.0005 -DE/DX = 0.0 ! ! D192 D(1,15,17,5) 46.11 -DE/DX = 0.0 ! ! D193 D(1,15,17,18) 165.6336 -DE/DX = 0.0 ! ! D194 D(3,15,17,2) -46.1124 -DE/DX = 0.0 ! ! D195 D(3,15,17,5) -0.0019 -DE/DX = 0.0 ! ! D196 D(3,15,17,18) 119.5217 -DE/DX = 0.0 ! ! D197 D(16,15,17,2) -165.6348 -DE/DX = 0.0 ! ! D198 D(16,15,17,5) -119.5243 -DE/DX = 0.0 ! ! D199 D(16,15,17,18) -0.0007 -DE/DX = 0.0 ! ! D200 D(1,19,21,22) 64.7834 -DE/DX = 0.0 ! ! D201 D(3,19,21,22) 8.3696 -DE/DX = 0.0 ! ! D202 D(20,19,21,22) -172.1482 -DE/DX = 0.0 ! ! D203 D(19,21,22,2) -64.7854 -DE/DX = 0.0 ! ! D204 D(19,21,22,5) -8.3705 -DE/DX = 0.0 ! ! 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 3 minutes 57.4 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:05:08 2012.