Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039764/Gau-43245.inp" -scrdir="/home/scan-user-1/run/10039764/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 43246. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 31-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.407429.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.0815 0.34591 -0.04034 C -1.4684 -0.31128 -1.28732 C -1.46827 -1.71068 -1.28707 C -3.0816 -2.3675 -0.04061 C -2.69122 -1.71487 1.12097 C -2.69106 -0.30695 1.12108 H -1.79579 -2.42563 -2.01741 H -1.79618 0.40327 -2.01794 H -2.22905 0.23836 1.93877 H -2.92747 -3.44093 -0.14263 H -2.22938 -2.2604 1.93861 H -2.92709 1.4193 -0.14235 C -4.17198 -0.23938 -0.90558 C -4.17186 -1.78193 -0.90601 H -4.10944 0.14655 -1.93986 H -5.14556 0.12614 -0.51379 H -4.10872 -2.16723 -1.94049 H -5.14554 -2.14784 -0.51485 C 0.31348 -1.01056 -0.00368 H 1.35888 -1.01054 -0.33669 H 0.14767 -1.01034 1.08158 O -0.34164 0.15354 -0.5756 O -0.34145 -2.17499 -0.57512 Add virtual bond connecting atoms C1 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1422 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3884 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4079 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.086 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.1113 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 97.5232 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 98.1093 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 95.2406 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 120.1241 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 120.009 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 115.5097 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.8638 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 87.8247 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 101.922 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 131.7547 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 109.2176 calculate D2E/DX2 analytically ! ! A12 A(8,2,22) 111.5813 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.8592 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 131.7605 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 109.2158 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 87.815 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 101.9413 calculate D2E/DX2 analytically ! ! A18 A(7,3,23) 111.5764 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 97.5241 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 98.1124 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 95.2445 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 120.1207 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 120.012 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 115.5069 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.0448 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.887 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 120.1465 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0433 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 120.8887 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 120.1475 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 112.8106 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 111.09 calculate D2E/DX2 analytically ! ! A33 A(1,13,16) 107.647 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 110.4123 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.213 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 105.3398 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 112.8089 calculate D2E/DX2 analytically ! ! A38 A(4,14,17) 111.0877 calculate D2E/DX2 analytically ! ! A39 A(4,14,18) 107.649 calculate D2E/DX2 analytically ! ! A40 A(13,14,17) 110.4091 calculate D2E/DX2 analytically ! ! A41 A(13,14,18) 109.2144 calculate D2E/DX2 analytically ! ! A42 A(17,14,18) 105.344 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 116.3554 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.0657 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.0658 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.7135 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.7138 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 106.4994 calculate D2E/DX2 analytically ! ! A49 A(2,22,19) 107.131 calculate D2E/DX2 analytically ! ! A50 A(3,23,19) 107.132 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.2421 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2908 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,22) -57.6874 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 179.2585 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,8) -47.2744 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,22) 64.3291 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -64.0037 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 69.4634 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,22) -178.9331 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -65.1074 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 103.9272 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,5) -169.061 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,9) -0.0263 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 35.4178 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,9) -155.5476 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) 68.0976 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -56.4946 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) -171.3434 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) -33.7205 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) -158.3127 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 86.8385 calculate D2E/DX2 analytically ! ! D22 D(12,1,13,14) 169.6769 calculate D2E/DX2 analytically ! ! D23 D(12,1,13,15) 45.0847 calculate D2E/DX2 analytically ! ! D24 D(12,1,13,16) -69.7641 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0226 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 103.5546 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) -110.0075 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -103.5246 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,7) 0.0073 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,23) 146.4452 calculate D2E/DX2 analytically ! ! D31 D(22,2,3,4) 110.0335 calculate D2E/DX2 analytically ! ! D32 D(22,2,3,7) -146.4346 calculate D2E/DX2 analytically ! ! D33 D(22,2,3,23) 0.0033 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,19) 108.4112 calculate D2E/DX2 analytically ! ! D35 D(3,2,22,19) -5.5187 calculate D2E/DX2 analytically ! ! D36 D(8,2,22,19) -159.1934 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -57.2806 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -179.2945 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,14) 63.9692 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,5) 169.2511 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,10) 47.2372 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,14) -69.4991 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,5) 57.6538 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,10) -64.3601 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,14) 178.9036 calculate D2E/DX2 analytically ! ! D46 D(2,3,23,19) 5.5134 calculate D2E/DX2 analytically ! ! D47 D(4,3,23,19) -108.4197 calculate D2E/DX2 analytically ! ! D48 D(7,3,23,19) 159.1888 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 65.1106 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -103.917 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 169.0673 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.0397 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,6) -35.4205 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,11) 155.5519 calculate D2E/DX2 analytically ! ! D55 D(3,4,14,13) -68.1348 calculate D2E/DX2 analytically ! ! D56 D(3,4,14,17) 56.4502 calculate D2E/DX2 analytically ! ! D57 D(3,4,14,18) 171.304 calculate D2E/DX2 analytically ! ! D58 D(5,4,14,13) 33.6874 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,17) 158.2724 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,18) -86.8738 calculate D2E/DX2 analytically ! ! D61 D(10,4,14,13) -169.719 calculate D2E/DX2 analytically ! ! D62 D(10,4,14,17) -45.1339 calculate D2E/DX2 analytically ! ! D63 D(10,4,14,18) 69.7199 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) 0.0101 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,9) -169.1089 calculate D2E/DX2 analytically ! ! D66 D(11,5,6,1) 169.122 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,9) 0.003 calculate D2E/DX2 analytically ! ! D68 D(1,13,14,4) 0.0232 calculate D2E/DX2 analytically ! ! D69 D(1,13,14,17) -124.9322 calculate D2E/DX2 analytically ! ! D70 D(1,13,14,18) 119.6847 calculate D2E/DX2 analytically ! ! D71 D(15,13,14,4) 124.9851 calculate D2E/DX2 analytically ! ! D72 D(15,13,14,17) 0.0298 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,18) -115.3533 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,4) -119.6359 calculate D2E/DX2 analytically ! ! D75 D(16,13,14,17) 115.4088 calculate D2E/DX2 analytically ! ! D76 D(16,13,14,18) 0.0257 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,2) 124.6274 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,2) -108.2504 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,2) 8.7266 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,3) -124.6255 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,3) 108.2521 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,3) -8.7247 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081497 0.345912 -0.040339 2 6 0 -1.468403 -0.311281 -1.287316 3 6 0 -1.468273 -1.710675 -1.287071 4 6 0 -3.081597 -2.367495 -0.040609 5 6 0 -2.691218 -1.714871 1.120971 6 6 0 -2.691058 -0.306949 1.121082 7 1 0 -1.795792 -2.425625 -2.017414 8 1 0 -1.796178 0.403272 -2.017935 9 1 0 -2.229055 0.238361 1.938773 10 1 0 -2.927470 -3.440928 -0.142630 11 1 0 -2.229376 -2.260399 1.938611 12 1 0 -2.927086 1.419301 -0.142346 13 6 0 -4.171985 -0.239380 -0.905584 14 6 0 -4.171864 -1.781930 -0.906005 15 1 0 -4.109440 0.146546 -1.939860 16 1 0 -5.145556 0.126139 -0.513785 17 1 0 -4.108719 -2.167230 -1.940493 18 1 0 -5.145536 -2.147838 -0.514849 19 6 0 0.313475 -1.010556 -0.003683 20 1 0 1.358876 -1.010538 -0.336691 21 1 0 0.147671 -1.010341 1.081579 22 8 0 -0.341642 0.153536 -0.575604 23 8 0 -0.341449 -2.174994 -0.575120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142178 0.000000 3 C 2.895925 1.399394 0.000000 4 C 2.713407 2.895633 2.141937 0.000000 5 C 2.397454 3.043877 2.700792 1.388374 0.000000 6 C 1.388369 2.700979 3.043822 2.397477 1.407922 7 H 3.639132 2.260681 1.073230 2.358905 3.340123 8 H 2.359284 1.073232 2.260632 3.638581 3.891061 9 H 2.157570 3.359814 3.844945 3.381607 2.167374 10 H 3.791351 3.637839 2.536292 1.089230 2.152156 11 H 3.381599 3.845094 3.359538 2.157559 1.086017 12 H 1.089225 2.536459 3.638032 3.791312 3.387423 13 C 1.510093 2.731345 3.101661 2.542833 2.911472 14 C 2.542831 3.101114 2.731244 1.510125 2.511064 15 H 2.169008 2.758713 3.294111 3.314214 3.852910 16 H 2.129035 3.783007 4.182615 3.271396 3.476423 17 H 3.313858 3.292788 2.758144 2.169019 3.403895 18 H 3.271728 4.182219 3.782817 2.129084 2.981115 19 C 3.656116 2.304732 2.304751 3.656386 3.284674 20 H 4.652386 3.063683 3.063688 4.652612 4.361665 21 H 3.677723 2.951617 2.951651 3.678226 2.925270 22 O 2.798271 1.411446 2.291455 3.761538 3.448162 23 O 3.761492 2.291435 1.411453 2.798423 2.934255 6 7 8 9 10 6 C 0.000000 7 H 3.891073 0.000000 8 H 3.340457 2.828897 0.000000 9 H 1.086015 4.789150 3.983731 0.000000 10 H 3.387430 2.413783 4.424304 4.284529 0.000000 11 H 2.167365 3.983143 4.789265 2.498760 2.492498 12 H 2.152185 4.424835 2.414353 2.492574 4.860229 13 C 2.510993 3.414986 2.700886 3.477583 3.518640 14 C 2.911604 2.700980 3.413998 3.993600 2.209872 15 H 3.403943 3.460498 2.328773 4.311389 4.182949 16 H 2.980758 4.471389 3.682065 3.812298 4.216827 17 H 3.852746 2.328587 3.458515 4.936467 2.499993 18 H 3.477011 3.681800 4.470529 4.496673 2.594310 19 C 3.284414 3.241379 3.241413 3.434733 4.053361 20 H 4.361434 3.844377 3.844451 4.428401 4.931249 21 H 2.924842 3.922223 3.922224 2.818309 4.106450 22 O 2.934373 3.293242 2.063580 3.145094 4.449061 23 O 3.447804 2.063526 3.293237 3.963205 2.911553 11 12 13 14 15 11 H 0.000000 12 H 4.284551 0.000000 13 C 3.993456 2.209871 0.000000 14 C 3.477648 3.518597 1.542550 0.000000 15 H 4.936655 2.499785 1.105702 2.189012 0.000000 16 H 4.495989 2.594580 1.111284 2.177760 1.762851 17 H 4.311387 4.182439 2.188983 1.105716 2.313776 18 H 3.812627 4.217198 2.177771 1.111274 2.892810 19 C 3.435215 4.052736 4.639773 4.639770 4.964861 20 H 4.428849 4.930655 5.613265 5.613221 5.814763 21 H 2.819131 4.105519 4.816910 4.817076 5.347006 22 O 3.963824 2.911081 3.864557 4.304160 4.007187 23 O 3.144902 4.448794 4.304511 3.864720 4.631395 16 17 18 19 20 16 H 0.000000 17 H 2.893107 0.000000 18 H 2.273977 1.762903 0.000000 19 C 5.599402 4.964366 5.599598 0.000000 20 H 6.605379 5.814182 6.605495 1.097159 0.000000 21 H 5.644026 5.346790 5.644513 1.097855 1.865076 22 O 4.804390 4.630307 5.327045 1.453060 2.074587 23 O 5.327140 4.007072 4.804542 1.453059 2.074587 21 22 23 21 H 0.000000 22 O 2.083337 0.000000 23 O 2.083340 2.328530 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990681 -1.356696 0.291175 2 6 0 -0.622413 -0.699503 -0.955802 3 6 0 -0.622543 0.699891 -0.955557 4 6 0 0.990781 1.356711 0.290905 5 6 0 0.600402 0.704087 1.452485 6 6 0 0.600242 -0.703835 1.452596 7 1 0 -0.295024 1.414841 -1.685900 8 1 0 -0.294638 -1.414056 -1.686421 9 1 0 0.138239 -1.249145 2.270287 10 1 0 0.836654 2.430144 0.188884 11 1 0 0.138560 1.249615 2.270125 12 1 0 0.836270 -2.430085 0.189168 13 6 0 2.081169 -0.771404 -0.574070 14 6 0 2.081048 0.771146 -0.574491 15 1 0 2.018624 -1.157330 -1.608346 16 1 0 3.054740 -1.136923 -0.182271 17 1 0 2.017903 1.156446 -1.608979 18 1 0 3.054720 1.137054 -0.183335 19 6 0 -2.404291 -0.000228 0.327831 20 1 0 -3.449692 -0.000246 -0.005177 21 1 0 -2.238487 -0.000443 1.413093 22 8 0 -1.749174 -1.164320 -0.244090 23 8 0 -1.749367 1.164210 -0.243606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534070 1.0813597 0.9942021 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872115582302 -2.563784215089 0.550241191107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.872115582302 -2.563784215089 0.550241191107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.872115582302 -2.563784215089 0.550241191107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872115582302 -2.563784215089 0.550241191107 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.176190177439 -1.321869117258 -1.806203832901 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.176190177439 -1.321869117258 -1.806203832901 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.176190177439 -1.321869117258 -1.806203832901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.176190177439 -1.321869117258 -1.806203832901 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176435571706 1.322602294770 -1.805740849998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176435571706 1.322602294770 -1.805740849998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176435571706 1.322602294770 -1.805740849998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176435571706 1.322602294770 -1.805740849998 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.872305078693 2.563811901947 0.549730965051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.872305078693 2.563811901947 0.549730965051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.872305078693 2.563811901947 0.549730965051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.872305078693 2.563811901947 0.549730965051 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.134595554685 1.330531349555 2.744799046488 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.134595554685 1.330531349555 2.744799046488 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.134595554685 1.330531349555 2.744799046488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.134595554685 1.330531349555 2.744799046488 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.134292926728 -1.330055646879 2.745008806089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.134292926728 -1.330055646879 2.745008806089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.134292926728 -1.330055646879 2.745008806089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.134292926728 -1.330055646879 2.745008806089 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.557514220381 2.673661930255 -3.185889103068 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.557514220381 2.673661930255 -3.185889103068 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.556785332165 -2.672178657961 -3.186873650384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.556785332165 -2.672178657961 -3.186873650384 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.261233678894 -2.360542115221 4.290220857414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.261233678894 -2.360542115221 4.290220857414 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.581047466218 4.592306323700 0.356939215247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.581047466218 4.592306323700 0.356939215247 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.261840763326 2.361429956527 4.289914721781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.261840763326 2.361429956527 4.289914721781 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.580320873197 -4.592195429334 0.357475897469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.580320873197 -4.592195429334 0.357475897469 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.932839366481 -1.457742837820 -1.084834896742 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.932839366481 -1.457742837820 -1.084834896742 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.932839366481 -1.457742837820 -1.084834896742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.932839366481 -1.457742837820 -1.084834896742 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.932611007383 1.457254208486 -1.085630471444 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.932611007383 1.457254208486 -1.085630471444 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.932611007383 1.457254208486 -1.085630471444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.932611007383 1.457254208486 -1.085630471444 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.814646371003 -2.187037273307 -3.039333282559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.814646371003 -2.187037273307 -3.039333282559 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.772621856843 -2.148473832118 -0.344442087604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.772621856843 -2.148473832118 -0.344442087604 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.813284325097 2.185365699676 -3.040529479201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.813284325097 2.185365699676 -3.040529479201 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.772584501274 2.148719930367 -0.346452756209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.772584501274 2.148719930367 -0.346452756209 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.543451464669 -0.000430531723 0.619510992234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.543451464669 -0.000430531723 0.619510992234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.543451464669 -0.000430531723 0.619510992234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.543451464669 -0.000430531723 0.619510992234 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.518973053718 -0.000464344996 -0.009782927826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.518973053718 -0.000464344996 -0.009782927826 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.230127312974 -0.000836854847 2.670358954661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.230127312974 -0.000836854847 2.670358954661 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305459974380 -2.200245731665 -0.461263067413 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305459974380 -2.200245731665 -0.461263067413 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305459974380 -2.200245731665 -0.461263067413 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305459974380 -2.200245731665 -0.461263067413 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305824242040 2.200038260580 -0.460348439964 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305824242040 2.200038260580 -0.460348439964 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305824242040 2.200038260580 -0.460348439964 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305824242040 2.200038260580 -0.460348439964 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5951473669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485111127 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-01 1.79D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.19D-02 3.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-06 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-09 4.86D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-12 1.40D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16391 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44313 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35581 -0.34230 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01914 0.07805 0.10110 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13652 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17746 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31327 0.32774 0.36082 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47751 0.49762 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56854 0.57741 Alpha virt. eigenvalues -- 0.58337 0.60444 0.64151 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68823 0.70222 0.72657 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77585 0.80105 0.81628 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84882 0.86326 0.86488 0.88046 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90781 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96257 0.98252 1.02982 Alpha virt. eigenvalues -- 1.06449 1.08620 1.12205 1.14497 1.14724 Alpha virt. eigenvalues -- 1.19651 1.22463 1.23167 1.24553 1.29753 Alpha virt. eigenvalues -- 1.34488 1.37461 1.43124 1.44006 1.46356 Alpha virt. eigenvalues -- 1.47627 1.48040 1.54392 1.58067 1.63308 Alpha virt. eigenvalues -- 1.65287 1.65742 1.71052 1.72668 1.75632 Alpha virt. eigenvalues -- 1.76378 1.78705 1.85424 1.86720 1.89053 Alpha virt. eigenvalues -- 1.90421 1.93702 1.97104 1.98519 1.99431 Alpha virt. eigenvalues -- 2.01695 2.02783 2.02907 2.07050 2.09491 Alpha virt. eigenvalues -- 2.12025 2.15216 2.17237 2.19877 2.24154 Alpha virt. eigenvalues -- 2.24880 2.28813 2.29741 2.31928 2.32806 Alpha virt. eigenvalues -- 2.36717 2.40700 2.41058 2.44792 2.45849 Alpha virt. eigenvalues -- 2.46217 2.51495 2.54836 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68551 2.69542 2.70086 2.73521 Alpha virt. eigenvalues -- 2.75553 2.83975 2.85337 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13302 4.01603 4.11849 4.15134 Alpha virt. eigenvalues -- 4.24721 4.28714 4.38995 4.42127 4.46470 Alpha virt. eigenvalues -- 4.52188 4.64569 4.89252 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16391 -10.28647 -10.24268 -10.24215 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 2 2S 0.00005 -0.00009 0.00017 -0.00047 -0.00102 3 2PX 0.00002 -0.00007 -0.00002 0.00005 -0.00003 4 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00059 0.00074 -0.00123 0.00198 0.00439 7 3PX -0.00001 0.00026 0.00029 -0.00109 -0.00155 8 3PY -0.00027 0.00025 -0.00060 0.00030 0.00117 9 3PZ 0.00003 -0.00034 -0.00042 -0.00013 0.00011 10 4XX -0.00003 0.00004 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 13 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 16 2 C 1S -0.00001 0.00000 -0.00015 0.69737 0.70712 17 2S -0.00002 0.00025 -0.00042 0.03446 0.03605 18 2PX 0.00014 -0.00024 -0.00001 -0.00032 -0.00028 19 2PY 0.00003 -0.00015 -0.00014 -0.00022 0.00013 20 2PZ -0.00009 0.00015 0.00000 0.00053 0.00063 21 3S 0.00085 -0.00192 0.00097 -0.00792 -0.02106 22 3PX -0.00081 0.00090 -0.00072 -0.00015 0.00040 23 3PY -0.00023 0.00070 0.00052 0.00081 -0.00506 24 3PZ 0.00061 -0.00056 0.00075 -0.00101 -0.00367 25 4XX -0.00008 0.00012 0.00007 -0.00629 -0.00610 26 4YY -0.00013 0.00005 -0.00004 -0.00633 -0.00577 27 4ZZ -0.00005 0.00004 -0.00006 -0.00629 -0.00605 28 4XY -0.00001 0.00009 -0.00004 0.00007 -0.00005 29 4XZ 0.00004 -0.00007 -0.00015 -0.00017 -0.00015 30 4YZ 0.00000 -0.00007 -0.00001 0.00011 0.00003 31 3 C 1S 0.00001 0.00000 -0.00015 0.70676 -0.69774 32 2S 0.00021 0.00015 -0.00042 0.03494 -0.03558 33 2PX -0.00027 -0.00005 -0.00001 -0.00032 0.00027 34 2PY 0.00014 0.00007 0.00014 0.00022 0.00013 35 2PZ 0.00017 0.00003 0.00000 0.00054 -0.00063 36 3S -0.00202 -0.00058 0.00097 -0.00820 0.02096 37 3PX 0.00121 -0.00005 -0.00072 -0.00015 -0.00040 38 3PY -0.00068 -0.00028 -0.00052 -0.00075 -0.00507 39 3PZ -0.00082 0.00011 0.00075 -0.00106 0.00365 40 4XX 0.00014 0.00001 0.00007 -0.00638 0.00601 41 4YY 0.00012 -0.00007 -0.00004 -0.00641 0.00568 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00637 0.00596 43 4XY -0.00008 -0.00005 0.00004 -0.00007 -0.00005 44 4XZ -0.00008 -0.00001 -0.00015 -0.00017 0.00015 45 4YZ 0.00005 0.00005 0.00001 -0.00011 0.00003 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 47 2S -0.00010 -0.00002 0.00017 -0.00048 0.00101 48 2PX -0.00006 -0.00003 -0.00002 0.00004 0.00003 49 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 50 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 51 3S 0.00095 0.00002 -0.00123 0.00203 -0.00436 52 3PX 0.00021 0.00016 0.00029 -0.00112 0.00154 53 3PY -0.00037 0.00004 0.00060 -0.00031 0.00116 54 3PZ -0.00028 -0.00019 -0.00042 -0.00013 -0.00011 55 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 56 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 57 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 58 4XY -0.00002 -0.00001 -0.00003 0.00010 -0.00017 59 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 60 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 61 5 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 62 2S 0.00007 -0.00004 -0.00013 -0.00024 0.00048 63 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 64 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 65 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 66 3S -0.00082 0.00043 0.00131 -0.00003 -0.00143 67 3PX 0.00006 -0.00002 -0.00006 -0.00006 0.00032 68 3PY 0.00026 -0.00011 0.00025 -0.00032 0.00161 69 3PZ 0.00028 -0.00011 -0.00036 -0.00015 -0.00004 70 4XX 0.00008 -0.00001 -0.00011 -0.00014 0.00018 71 4YY 0.00006 0.00000 -0.00006 -0.00013 0.00015 72 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 73 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 74 4XZ 0.00002 0.00001 -0.00002 0.00006 -0.00005 75 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 76 6 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 77 2S -0.00008 0.00003 -0.00013 -0.00024 -0.00048 78 2PX 0.00003 -0.00005 0.00009 0.00004 0.00000 79 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 80 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 81 3S 0.00085 -0.00035 0.00131 -0.00005 0.00143 82 3PX -0.00006 0.00003 -0.00006 -0.00006 -0.00032 83 3PY 0.00025 -0.00013 -0.00025 0.00029 0.00161 84 3PZ -0.00026 0.00015 -0.00036 -0.00016 0.00003 85 4XX -0.00006 0.00005 -0.00011 -0.00013 -0.00018 86 4YY -0.00004 0.00005 -0.00006 -0.00012 -0.00015 87 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 88 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00008 89 4XZ -0.00001 0.00002 -0.00002 0.00006 0.00005 90 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00002 91 7 H 1S 0.00008 0.00009 0.00006 -0.00022 0.00011 92 2S 0.00004 0.00014 0.00034 0.00161 -0.00051 93 8 H 1S 0.00002 0.00012 0.00006 -0.00022 -0.00011 94 2S 0.00008 0.00013 0.00034 0.00161 0.00053 95 9 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 96 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 97 10 H 1S 0.00002 0.00001 0.00001 -0.00011 0.00014 98 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 99 11 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 100 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 101 12 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 102 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 104 2S -0.00007 0.00012 -0.00005 -0.00012 -0.00011 105 2PX 0.00001 -0.00001 0.00001 0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00059 -0.00081 0.00014 0.00028 -0.00031 109 3PX -0.00032 0.00040 -0.00023 -0.00036 -0.00040 110 3PY 0.00015 0.00002 0.00017 -0.00004 -0.00019 111 3PZ 0.00005 -0.00011 0.00008 -0.00035 -0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 114 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 115 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 116 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 117 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 118 14 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 119 2S 0.00014 0.00002 -0.00005 -0.00013 0.00011 120 2PX -0.00001 0.00000 0.00001 0.00014 -0.00013 121 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 122 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 123 3S -0.00100 -0.00007 0.00014 0.00028 0.00031 124 3PX 0.00052 0.00001 -0.00023 -0.00037 0.00039 125 3PY 0.00008 -0.00013 -0.00017 0.00004 -0.00019 126 3PZ -0.00012 -0.00003 0.00008 -0.00035 0.00053 127 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 128 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 129 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 130 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 131 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 132 4YZ -0.00001 0.00000 -0.00001 0.00003 -0.00006 133 15 H 1S -0.00004 0.00006 -0.00002 -0.00005 -0.00005 134 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 135 16 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 136 2S 0.00007 -0.00007 0.00008 0.00038 0.00043 137 17 H 1S 0.00007 0.00001 -0.00002 -0.00005 0.00005 138 2S -0.00003 0.00000 0.00006 -0.00037 0.00026 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 140 2S -0.00010 0.00001 0.00008 0.00039 -0.00042 141 19 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 142 2S 0.00012 0.00025 0.04856 -0.00063 0.00000 143 2PX 0.00008 0.00017 0.00075 0.00005 0.00000 144 2PY 0.00036 -0.00017 0.00000 0.00000 0.00012 145 2PZ -0.00008 -0.00017 -0.00055 -0.00008 0.00000 146 3S -0.00116 -0.00248 -0.01419 0.00283 0.00002 147 3PX -0.00024 -0.00052 -0.00099 0.00136 0.00001 148 3PY -0.00098 0.00046 0.00000 0.00000 0.00018 149 3PZ 0.00025 0.00053 0.00022 -0.00067 0.00000 150 4XX 0.00006 0.00012 -0.00869 0.00008 0.00000 151 4YY 0.00018 0.00039 -0.00878 -0.00001 0.00000 152 4ZZ 0.00005 0.00011 -0.00871 -0.00005 0.00000 153 4XY 0.00016 -0.00007 0.00000 0.00000 0.00000 154 4XZ -0.00005 -0.00010 0.00003 -0.00022 0.00000 155 4YZ -0.00016 0.00007 0.00000 0.00000 0.00002 156 20 H 1S 0.00007 0.00015 -0.00019 -0.00008 0.00000 157 2S 0.00004 0.00008 0.00242 0.00011 0.00000 158 21 H 1S 0.00006 0.00014 -0.00007 -0.00013 0.00000 159 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 160 22 O 1S -0.33896 0.93306 -0.00008 -0.00004 -0.00015 161 2S -0.00873 0.02420 -0.00008 0.00002 -0.00046 162 2PX -0.00009 0.00022 0.00008 -0.00008 -0.00005 163 2PY -0.00031 0.00080 0.00000 0.00003 -0.00004 164 2PZ 0.00005 -0.00008 -0.00006 0.00007 0.00001 165 3S -0.00459 0.01219 0.00171 0.00044 0.00429 166 3PX -0.00022 0.00032 -0.00059 0.00045 0.00080 167 3PY -0.00003 0.00040 -0.00011 -0.00060 0.00050 168 3PZ 0.00006 -0.00013 0.00043 -0.00024 -0.00002 169 4XX 0.00281 -0.00769 -0.00019 -0.00019 -0.00042 170 4YY 0.00279 -0.00778 -0.00051 -0.00004 -0.00042 171 4ZZ 0.00282 -0.00769 -0.00007 -0.00008 -0.00036 172 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 173 4XZ 0.00001 0.00004 0.00017 0.00028 0.00034 174 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 175 23 O 1S 0.93305 0.33897 -0.00008 -0.00004 0.00015 176 2S 0.02416 0.00884 -0.00008 0.00002 0.00046 177 2PX 0.00023 0.00008 0.00008 -0.00008 0.00005 178 2PY -0.00081 -0.00028 0.00000 -0.00003 -0.00004 179 2PZ -0.00009 -0.00002 -0.00006 0.00007 -0.00001 180 3S 0.01229 0.00431 0.00171 0.00049 -0.00428 181 3PX 0.00039 0.00003 -0.00059 0.00046 -0.00080 182 3PY -0.00033 -0.00023 0.00011 0.00059 0.00050 183 3PZ -0.00014 -0.00004 0.00043 -0.00024 0.00001 184 4XX -0.00771 -0.00278 -0.00019 -0.00020 0.00042 185 4YY -0.00776 -0.00285 -0.00051 -0.00005 0.00042 186 4ZZ -0.00770 -0.00277 -0.00007 -0.00009 0.00036 187 4XY -0.00001 0.00001 -0.00017 0.00009 -0.00015 188 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 189 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18713 -10.18684 -10.18667 -10.16896 1 1 C 1S 0.24588 0.88111 -0.32790 -0.20497 -0.01145 2 2S 0.01165 0.04566 -0.01663 -0.01101 -0.00076 3 2PX -0.00006 -0.00014 -0.00005 0.00009 0.00002 4 2PY -0.00016 0.00054 -0.00014 -0.00022 -0.00007 5 2PZ 0.00006 -0.00023 0.00011 0.00002 -0.00022 6 3S 0.00062 -0.02471 0.00836 0.01160 0.00263 7 3PX 0.00057 0.00098 0.00096 0.00135 -0.00056 8 3PY 0.00226 -0.00639 0.00100 0.00376 0.00058 9 3PZ -0.00001 -0.00086 -0.00115 -0.00100 0.00140 10 4XX -0.00251 -0.00781 0.00282 0.00154 0.00003 11 4YY -0.00233 -0.00746 0.00283 0.00154 0.00010 12 4ZZ -0.00243 -0.00759 0.00276 0.00156 -0.00009 13 4XY -0.00001 0.00006 -0.00005 -0.00005 0.00000 14 4XZ -0.00009 -0.00004 0.00014 0.00009 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0.91383 178 2PY 0.95081 179 2PZ 1.03265 180 3S 1.02314 181 3PX 0.50557 182 3PY 0.56734 183 3PZ 0.60000 184 4XX 0.00219 185 4YY -0.00149 186 4ZZ -0.00787 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034221 0.159054 -0.012637 -0.023550 -0.040479 0.528020 2 C 0.159054 4.932047 0.471538 -0.012644 -0.036102 -0.021700 3 C -0.012637 0.471538 4.931975 0.159089 -0.021741 -0.036084 4 C -0.023550 -0.012644 0.159089 5.034328 0.527995 -0.040471 5 C -0.040479 -0.036102 -0.021741 0.527995 4.882562 0.551391 6 C 0.528020 -0.021700 -0.036084 -0.040471 0.551391 4.882553 7 H 0.002269 -0.040669 0.367986 -0.034878 0.000168 0.001388 8 H -0.034850 0.367978 -0.040673 0.002270 0.001388 0.000167 9 H -0.050522 0.000658 0.000524 0.005938 -0.050674 0.368953 10 H 0.000279 0.001638 -0.014491 0.361975 -0.036886 0.006847 11 H 0.005938 0.000524 0.000656 -0.050518 0.368953 -0.050669 12 H 0.361980 -0.014485 0.001637 0.000278 0.006847 -0.036890 13 C 0.365905 -0.025137 -0.012972 -0.038508 -0.029293 -0.024933 14 C -0.038502 -0.012986 -0.025145 0.365879 -0.024921 -0.029305 15 H -0.039163 -0.006433 0.000640 0.002021 0.000771 0.004048 16 H -0.033029 0.002910 0.000493 0.002072 0.002365 -0.006287 17 H 0.002018 0.000641 -0.006434 -0.039185 0.004047 0.000772 18 H 0.002075 0.000493 0.002909 -0.033010 -0.006280 0.002362 19 C 0.000365 -0.053337 -0.053342 0.000365 -0.000101 -0.000102 20 H -0.000134 0.004158 0.004157 -0.000134 0.000461 0.000461 21 H 0.001401 0.003750 0.003751 0.001401 -0.000766 -0.000759 22 O -0.032963 0.226580 -0.036298 -0.000166 0.002954 0.003095 23 O -0.000167 -0.036299 0.226597 -0.032956 0.003102 0.002953 7 8 9 10 11 12 1 C 0.002269 -0.034850 -0.050522 0.000279 0.005938 0.361980 2 C -0.040669 0.367978 0.000658 0.001638 0.000524 -0.014485 3 C 0.367986 -0.040673 0.000524 -0.014491 0.000656 0.001637 4 C -0.034878 0.002270 0.005938 0.361975 -0.050518 0.000278 5 C 0.000168 0.001388 -0.050674 -0.036886 0.368953 0.006847 6 C 0.001388 0.000167 0.368953 0.006847 -0.050669 -0.036890 7 H 0.562668 -0.001618 0.000013 -0.000546 -0.000176 -0.000062 8 H -0.001618 0.562667 -0.000176 -0.000062 0.000013 -0.000544 9 H 0.000013 -0.000176 0.612722 -0.000140 -0.007235 -0.007364 10 H -0.000546 -0.000062 -0.000140 0.607359 -0.007365 -0.000004 11 H -0.000176 0.000013 -0.007235 -0.007365 0.612717 -0.000140 12 H -0.000062 -0.000544 -0.007364 -0.000004 -0.000140 0.607342 13 C 0.000142 -0.002547 0.005176 0.005493 -0.000132 -0.051173 14 C -0.002556 0.000141 -0.000131 -0.051175 0.005177 0.005494 15 H -0.000586 0.008636 -0.000175 -0.000179 0.000015 -0.001367 16 H 0.000025 -0.000344 -0.000024 -0.000119 0.000005 -0.000897 17 H 0.008644 -0.000588 0.000015 -0.001361 -0.000175 -0.000179 18 H -0.000344 0.000025 0.000006 -0.000901 -0.000024 -0.000119 19 C 0.005552 0.005551 -0.000235 -0.000118 -0.000233 -0.000118 20 H 0.000066 0.000066 -0.000005 0.000001 -0.000005 0.000001 21 H -0.000344 -0.000345 0.001128 -0.000006 0.001124 -0.000006 22 O 0.002058 -0.034803 0.000094 -0.000020 -0.000046 0.001669 23 O -0.034805 0.002058 -0.000046 0.001666 0.000096 -0.000020 13 14 15 16 17 18 1 C 0.365905 -0.038502 -0.039163 -0.033029 0.002018 0.002075 2 C -0.025137 -0.012986 -0.006433 0.002910 0.000641 0.000493 3 C -0.012972 -0.025145 0.000640 0.000493 -0.006434 0.002909 4 C -0.038508 0.365879 0.002021 0.002072 -0.039185 -0.033010 5 C -0.029293 -0.024921 0.000771 0.002365 0.004047 -0.006280 6 C -0.024933 -0.029305 0.004048 -0.006287 0.000772 0.002362 7 H 0.000142 -0.002556 -0.000586 0.000025 0.008644 -0.000344 8 H -0.002547 0.000141 0.008636 -0.000344 -0.000588 0.000025 9 H 0.005176 -0.000131 -0.000175 -0.000024 0.000015 0.000006 10 H 0.005493 -0.051175 -0.000179 -0.000119 -0.001361 -0.000901 11 H -0.000132 0.005177 0.000015 0.000005 -0.000175 -0.000024 12 H -0.051173 0.005494 -0.001367 -0.000897 -0.000179 -0.000119 13 C 5.086036 0.334342 0.359025 0.363290 -0.030685 -0.035425 14 C 0.334342 5.086100 -0.030682 -0.035438 0.359010 0.363291 15 H 0.359025 -0.030682 0.627275 -0.042683 -0.012262 0.004902 16 H 0.363290 -0.035438 -0.042683 0.608920 0.004906 -0.011024 17 H -0.030685 0.359010 -0.012262 0.004906 0.627311 -0.042678 18 H -0.035425 0.363291 0.004902 -0.011024 -0.042678 0.608877 19 C -0.000033 -0.000033 -0.000011 0.000001 -0.000011 0.000001 20 H 0.000005 0.000005 0.000000 0.000000 0.000000 0.000000 21 H -0.000039 -0.000039 -0.000003 0.000002 -0.000003 0.000002 22 O 0.000865 0.000257 0.000187 -0.000042 -0.000005 -0.000001 23 O 0.000257 0.000865 -0.000005 -0.000001 0.000187 -0.000042 19 20 21 22 23 1 C 0.000365 -0.000134 0.001401 -0.032963 -0.000167 2 C -0.053337 0.004158 0.003750 0.226580 -0.036299 3 C -0.053342 0.004157 0.003751 -0.036298 0.226597 4 C 0.000365 -0.000134 0.001401 -0.000166 -0.032956 5 C -0.000101 0.000461 -0.000766 0.002954 0.003102 6 C -0.000102 0.000461 -0.000759 0.003095 0.002953 7 H 0.005552 0.000066 -0.000344 0.002058 -0.034805 8 H 0.005551 0.000066 -0.000345 -0.034803 0.002058 9 H -0.000235 -0.000005 0.001128 0.000094 -0.000046 10 H -0.000118 0.000001 -0.000006 -0.000020 0.001666 11 H -0.000233 -0.000005 0.001124 -0.000046 0.000096 12 H -0.000118 0.000001 -0.000006 0.001669 -0.000020 13 C -0.000033 0.000005 -0.000039 0.000865 0.000257 14 C -0.000033 0.000005 -0.000039 0.000257 0.000865 15 H -0.000011 0.000000 -0.000003 0.000187 -0.000005 16 H 0.000001 0.000000 0.000002 -0.000042 -0.000001 17 H -0.000011 0.000000 -0.000003 -0.000005 0.000187 18 H 0.000001 0.000000 0.000002 -0.000001 -0.000042 19 C 4.669223 0.355657 0.361537 0.250642 0.250642 20 H 0.355657 0.620124 -0.059682 -0.037555 -0.037555 21 H 0.361537 -0.059682 0.626053 -0.044649 -0.044647 22 O 0.250642 -0.037555 -0.044649 8.234586 -0.040869 23 O 0.250642 -0.037555 -0.044647 -0.040869 8.234574 Mulliken charges: 1 1 C -0.157531 2 C 0.087825 3 C 0.087867 4 C -0.157592 5 C -0.105760 6 C -0.105808 7 H 0.165607 8 H 0.165590 9 H 0.121500 10 H 0.128114 11 H 0.121501 12 H 0.128119 13 C -0.269659 14 C -0.269644 15 H 0.126029 16 H 0.144896 17 H 0.126016 18 H 0.144904 19 C 0.208137 20 H 0.149907 21 H 0.151137 22 O -0.495570 23 O -0.495585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029412 2 C 0.253416 3 C 0.253474 4 C -0.029478 5 C 0.015741 6 C 0.015691 13 C 0.001266 14 C 0.001276 19 C 0.509181 22 O -0.495570 23 O -0.495585 APT charges: 1 1 C -0.482089 2 C -0.353680 3 C -0.353675 4 C -0.482211 5 C -0.497410 6 C -0.497464 7 H 0.483134 8 H 0.483093 9 H 0.489177 10 H 0.466557 11 H 0.489210 12 H 0.466515 13 C -0.945940 14 C -0.945769 15 H 0.407744 16 H 0.558203 17 H 0.407547 18 H 0.558299 19 C -0.524209 20 H 0.634303 21 H 0.304592 22 O -0.332975 23 O -0.332953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015574 2 C 0.129413 3 C 0.129459 4 C -0.015654 5 C -0.008201 6 C -0.008287 13 C 0.020006 14 C 0.020078 19 C 0.414686 22 O -0.332975 23 O -0.332953 Electronic spatial extent (au): = 1410.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4376 Y= 0.0002 Z= -0.6649 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6216 YY= -66.2819 ZZ= -62.7837 XY= 0.0009 XZ= -3.8743 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0592 YY= -1.7195 ZZ= 1.7787 XY= 0.0009 XZ= -3.8743 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3777 YYY= 0.0039 ZZZ= -3.1455 XYY= 4.3893 XXY= -0.0030 XXZ= 2.2982 XZZ= -9.8021 YZZ= -0.0012 YYZ= -2.9588 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7719 YYYY= -455.1829 ZZZZ= -374.1987 XXXY= 0.0146 XXXZ= -9.5819 YYYX= -0.0005 YYYZ= -0.0024 ZZZX= -10.5984 ZZZY= 0.0072 XXYY= -266.3970 XXZZ= -239.6038 YYZZ= -133.3041 XXYZ= -0.0040 YYXZ= -2.6249 ZZXY= -0.0027 N-N= 6.585951473669D+02 E-N=-2.482258951363D+03 KE= 4.957888958524D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163919 29.027125 2 O -19.163914 29.027154 3 O -10.286470 15.889738 4 O -10.242684 15.882575 5 O -10.242148 15.893707 6 O -10.187138 15.883394 7 O -10.187128 15.887570 8 O -10.186839 15.885251 9 O -10.186675 15.891356 10 O -10.168960 15.876888 11 O -10.168452 15.886275 12 O -1.082308 2.281217 13 O -0.993400 2.765556 14 O -0.837180 1.387735 15 O -0.757759 1.701612 16 O -0.738134 1.479138 17 O -0.733934 1.508560 18 O -0.638596 1.878864 19 O -0.608264 1.658341 20 O -0.605054 1.474341 21 O -0.588938 1.404282 22 O -0.528068 1.220470 23 O -0.500986 1.094899 24 O -0.491880 1.131292 25 O -0.473672 1.379914 26 O -0.455845 1.073853 27 O -0.443130 1.579061 28 O -0.425382 1.499229 29 O -0.410449 1.463109 30 O -0.399130 1.225082 31 O -0.392703 1.412267 32 O -0.383718 1.619590 33 O -0.360424 1.477623 34 O -0.355809 1.406732 35 O -0.342295 2.176944 36 O -0.331835 1.832203 37 O -0.323120 1.598597 38 O -0.319422 1.390204 39 O -0.273354 1.543279 40 O -0.198837 1.476898 41 O -0.186857 1.722519 42 V 0.005907 1.530588 43 V 0.019137 1.559333 44 V 0.078054 0.905514 45 V 0.101104 1.301748 46 V 0.106962 1.765990 47 V 0.113298 0.959906 48 V 0.129693 1.412510 49 V 0.136524 1.020811 50 V 0.141416 1.650925 51 V 0.145592 1.326979 52 V 0.165786 1.506992 53 V 0.171154 1.265974 54 V 0.177463 2.082430 55 V 0.186022 1.325528 56 V 0.193986 1.257297 57 V 0.201052 1.189973 58 V 0.204931 1.856946 59 V 0.242662 1.294836 60 V 0.243545 1.344141 61 V 0.246193 1.480121 62 V 0.309011 1.659789 63 V 0.313275 1.479223 64 V 0.327745 1.969805 65 V 0.360823 2.360879 66 V 0.434750 1.985438 67 V 0.467525 1.773648 68 V 0.477509 1.914413 69 V 0.497618 1.773213 70 V 0.506222 2.037006 71 V 0.524941 2.185433 72 V 0.535788 2.539204 73 V 0.537497 1.838680 74 V 0.567301 1.920581 75 V 0.568540 2.043381 76 V 0.577408 1.970287 77 V 0.583369 2.334249 78 V 0.604443 2.046078 79 V 0.641509 2.022077 80 V 0.652258 2.614752 81 V 0.659480 2.489094 82 V 0.688229 2.482685 83 V 0.702217 2.264293 84 V 0.726567 2.407027 85 V 0.744895 2.523400 86 V 0.774377 2.630300 87 V 0.775850 2.354528 88 V 0.801047 2.693025 89 V 0.816280 2.476782 90 V 0.837208 2.554118 91 V 0.837927 2.585374 92 V 0.848568 2.555248 93 V 0.848817 2.770139 94 V 0.863260 2.745911 95 V 0.864883 2.527350 96 V 0.880462 2.371898 97 V 0.884233 2.798011 98 V 0.892389 2.699423 99 V 0.893274 2.452069 100 V 0.907808 2.747232 101 V 0.938201 2.571897 102 V 0.944808 2.524890 103 V 0.954402 2.755087 104 V 0.962575 2.529798 105 V 0.982520 2.442079 106 V 1.029823 2.689919 107 V 1.064493 2.450581 108 V 1.086199 2.993794 109 V 1.122047 2.876837 110 V 1.144967 2.503493 111 V 1.147241 2.554101 112 V 1.196505 2.585671 113 V 1.224632 2.451510 114 V 1.231672 2.878769 115 V 1.245535 2.476872 116 V 1.297530 2.511426 117 V 1.344878 2.607316 118 V 1.374610 3.124049 119 V 1.431237 2.578156 120 V 1.440064 2.656858 121 V 1.463561 2.576042 122 V 1.476267 2.705118 123 V 1.480398 2.654447 124 V 1.543917 2.793823 125 V 1.580671 2.915779 126 V 1.633081 2.802463 127 V 1.652872 2.866803 128 V 1.657416 2.802568 129 V 1.710520 2.860748 130 V 1.726683 2.975122 131 V 1.756317 2.871269 132 V 1.763781 3.101030 133 V 1.787046 3.000069 134 V 1.854238 3.079578 135 V 1.867199 3.244132 136 V 1.890528 3.359534 137 V 1.904210 3.244836 138 V 1.937025 3.850723 139 V 1.971039 3.351347 140 V 1.985189 3.390015 141 V 1.994313 3.626763 142 V 2.016952 3.348358 143 V 2.027830 3.710804 144 V 2.029071 3.573667 145 V 2.070504 3.515148 146 V 2.094908 3.415659 147 V 2.120248 3.509959 148 V 2.152157 3.660235 149 V 2.172373 3.668512 150 V 2.198770 3.524853 151 V 2.241536 3.550088 152 V 2.248801 3.642802 153 V 2.288126 3.666686 154 V 2.297409 3.636090 155 V 2.319276 3.622334 156 V 2.328058 3.671619 157 V 2.367166 3.733066 158 V 2.407001 3.698354 159 V 2.410575 3.830582 160 V 2.447919 3.862733 161 V 2.458494 3.838728 162 V 2.462170 3.861046 163 V 2.514948 3.921569 164 V 2.548358 4.009832 165 V 2.594700 4.321155 166 V 2.632908 4.380483 167 V 2.658546 4.255496 168 V 2.685510 4.264650 169 V 2.695416 4.394366 170 V 2.700856 4.328880 171 V 2.735207 4.248794 172 V 2.755530 4.280730 173 V 2.839747 4.447616 174 V 2.853366 4.626839 175 V 2.869583 4.634576 176 V 2.939322 4.756065 177 V 3.125358 4.954787 178 V 3.133019 4.821145 179 V 4.016027 10.859724 180 V 4.118488 10.602876 181 V 4.151345 10.153161 182 V 4.247209 10.260598 183 V 4.287136 10.374713 184 V 4.389945 10.568796 185 V 4.421266 10.507502 186 V 4.464696 10.424649 187 V 4.521878 10.546699 188 V 4.645692 10.712997 189 V 4.892525 11.635732 Total kinetic energy from orbitals= 4.957888958524D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.821 0.000 173.593 16.424 0.001 165.675 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 0.011022193 -0.001668577 -0.018220483 2 6 0.004293525 0.014587519 0.020457774 3 6 0.004292876 -0.014577051 0.020463892 4 6 0.011012537 0.001663017 -0.018210325 5 6 -0.004982007 0.015215692 0.013692482 6 6 -0.004988123 -0.015218423 0.013672891 7 1 0.000381363 0.003918668 -0.011787670 8 1 0.000381367 -0.003914896 -0.011774765 9 1 0.001475345 0.000388684 -0.000141047 10 1 -0.001645622 -0.000151059 0.003607720 11 1 0.001473973 -0.000388317 -0.000143178 12 1 -0.001644875 0.000152320 0.003609972 13 6 -0.014039392 0.008925526 -0.000110874 14 6 -0.014009969 -0.008922423 -0.000126778 15 1 0.000759068 0.000223592 0.004959603 16 1 0.005669572 -0.002518037 -0.003744032 17 1 0.000750437 -0.000232485 0.004966779 18 1 0.005670194 0.002519399 -0.003743408 19 6 -0.022885821 -0.000004106 -0.021281996 20 1 0.000568503 0.000001542 0.007633757 21 1 0.008493176 -0.000000299 -0.002827828 22 8 0.003985046 -0.018075493 -0.000476352 23 8 0.003966633 0.018075205 -0.000476135 ------------------------------------------------------------------- Cartesian Forces: Max 0.022885821 RMS 0.009288065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480988 RMS 0.003589364 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00189 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02371 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04079 0.04375 0.04644 0.05190 Eigenvalues --- 0.05195 0.05538 0.07206 0.07277 0.07505 Eigenvalues --- 0.07649 0.07882 0.08527 0.09269 0.09516 Eigenvalues --- 0.09587 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19120 Eigenvalues --- 0.23562 0.25506 0.25893 0.26152 0.28653 Eigenvalues --- 0.29816 0.29994 0.30414 0.31512 0.31907 Eigenvalues --- 0.32175 0.32740 0.33970 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37417 0.38795 0.39132 Eigenvalues --- 0.41541 0.41726 0.43879 Eigenvectors required to have negative eigenvalues: R1 R8 D32 D30 D48 1 -0.55180 -0.55180 0.18644 -0.18635 -0.14241 D36 R5 D14 D53 D15 1 0.14236 0.13197 0.12186 -0.12185 0.12040 RFO step: Lambda0=4.204767813D-03 Lambda=-1.19666589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03928601 RMS(Int)= 0.00049479 Iteration 2 RMS(Cart)= 0.00048697 RMS(Int)= 0.00016031 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04813 0.00085 0.00000 0.18354 0.18366 4.23179 R2 2.62364 0.01188 0.00000 -0.00456 -0.00470 2.61894 R3 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R4 2.85366 0.00360 0.00000 0.00565 0.00560 2.85926 R5 2.64447 0.00243 0.00000 -0.02300 -0.02284 2.62163 R6 2.02811 0.00529 0.00000 0.00887 0.00887 2.03698 R7 2.66725 -0.00894 0.00000 -0.03075 -0.03084 2.63641 R8 4.04767 0.00086 0.00000 0.18367 0.18379 4.23147 R9 2.02811 0.00529 0.00000 0.00887 0.00887 2.03698 R10 2.66726 -0.00894 0.00000 -0.03078 -0.03086 2.63640 R11 2.62365 0.01188 0.00000 -0.00456 -0.00470 2.61895 R12 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05760 R13 2.85372 0.00359 0.00000 0.00561 0.00556 2.85929 R14 2.66059 -0.01155 0.00000 0.00284 0.00255 2.66313 R15 2.05228 0.00071 0.00000 0.00192 0.00192 2.05419 R16 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.91500 0.00338 0.00000 0.01879 0.01867 2.93367 R18 2.08947 -0.00452 0.00000 -0.01018 -0.01018 2.07929 R19 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08258 R20 2.08950 -0.00452 0.00000 -0.01019 -0.01019 2.07931 R21 2.10000 -0.00712 0.00000 -0.01743 -0.01743 2.08257 R22 2.07333 -0.00178 0.00000 0.00231 0.00231 2.07564 R23 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R24 2.74588 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R25 2.74588 -0.01548 0.00000 -0.04367 -0.04347 2.70241 A1 1.70210 0.00253 0.00000 0.00329 0.00330 1.70541 A2 1.71233 0.00001 0.00000 0.00308 0.00326 1.71560 A3 1.66226 0.00101 0.00000 -0.01262 -0.01279 1.64947 A4 2.09656 -0.00077 0.00000 -0.00754 -0.00769 2.08887 A5 2.09455 0.00006 0.00000 0.00580 0.00595 2.10050 A6 2.01602 -0.00078 0.00000 0.00430 0.00429 2.02031 A7 1.88258 -0.00061 0.00000 -0.00886 -0.00865 1.87393 A8 1.53283 0.00227 0.00000 0.00149 0.00066 1.53349 A9 1.77887 0.00556 0.00000 0.01667 0.01659 1.79546 A10 2.29955 -0.00319 0.00000 -0.03814 -0.03822 2.26133 A11 1.90621 -0.00306 0.00000 -0.00135 -0.00143 1.90477 A12 1.94746 0.00302 0.00000 0.03829 0.03841 1.98588 A13 1.88250 -0.00061 0.00000 -0.00882 -0.00860 1.87389 A14 2.29966 -0.00320 0.00000 -0.03820 -0.03828 2.26138 A15 1.90618 -0.00305 0.00000 -0.00135 -0.00143 1.90475 A16 1.53266 0.00227 0.00000 0.00150 0.00067 1.53333 A17 1.77921 0.00555 0.00000 0.01659 0.01651 1.79572 A18 1.94738 0.00302 0.00000 0.03834 0.03847 1.98584 A19 1.70212 0.00253 0.00000 0.00327 0.00328 1.70540 A20 1.71238 0.00002 0.00000 0.00307 0.00326 1.71564 A21 1.66233 0.00101 0.00000 -0.01268 -0.01285 1.64948 A22 2.09650 -0.00077 0.00000 -0.00752 -0.00766 2.08884 A23 2.09460 0.00006 0.00000 0.00582 0.00597 2.10057 A24 2.01598 -0.00079 0.00000 0.00429 0.00428 2.02026 A25 2.06027 -0.00030 0.00000 0.00494 0.00479 2.06506 A26 2.10988 -0.00011 0.00000 -0.00749 -0.00758 2.10230 A27 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A28 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06505 A29 2.10990 -0.00012 0.00000 -0.00750 -0.00759 2.10232 A30 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A31 1.96892 -0.00151 0.00000 -0.00032 -0.00053 1.96839 A32 1.93889 -0.00148 0.00000 -0.00831 -0.00823 1.93065 A33 1.87879 0.00169 0.00000 0.00316 0.00321 1.88201 A34 1.92706 0.00171 0.00000 0.00920 0.00919 1.93625 A35 1.90613 0.00023 0.00000 -0.00333 -0.00319 1.90293 A36 1.83853 -0.00054 0.00000 -0.00056 -0.00059 1.83794 A37 1.96889 -0.00150 0.00000 -0.00031 -0.00051 1.96838 A38 1.93885 -0.00148 0.00000 -0.00830 -0.00823 1.93062 A39 1.87883 0.00169 0.00000 0.00316 0.00321 1.88204 A40 1.92700 0.00171 0.00000 0.00924 0.00923 1.93623 A41 1.90615 0.00023 0.00000 -0.00334 -0.00320 1.90295 A42 1.83860 -0.00055 0.00000 -0.00061 -0.00064 1.83796 A43 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A44 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A45 1.88610 0.00076 0.00000 0.01880 0.01841 1.90452 A46 1.89741 0.00171 0.00000 0.01534 0.01504 1.91245 A47 1.89741 0.00171 0.00000 0.01533 0.01503 1.91244 A48 1.85877 0.00363 0.00000 0.01214 0.01205 1.87081 A49 1.86979 0.00119 0.00000 -0.00282 -0.00283 1.86696 A50 1.86981 0.00119 0.00000 -0.00282 -0.00282 1.86698 D1 0.99906 -0.00063 0.00000 -0.00381 -0.00370 0.99536 D2 -2.95468 -0.00331 0.00000 -0.04666 -0.04661 -3.00130 D3 -1.00683 0.00050 0.00000 -0.00647 -0.00623 -1.01307 D4 3.12865 -0.00079 0.00000 -0.01007 -0.01006 3.11860 D5 -0.82509 -0.00347 0.00000 -0.05292 -0.05297 -0.87806 D6 1.12275 0.00034 0.00000 -0.01273 -0.01258 1.11017 D7 -1.11707 -0.00138 0.00000 -0.00772 -0.00773 -1.12480 D8 1.21237 -0.00406 0.00000 -0.05058 -0.05064 1.16173 D9 -3.12297 -0.00025 0.00000 -0.01038 -0.01026 -3.13323 D10 -1.13634 0.00079 0.00000 -0.00656 -0.00635 -1.14269 D11 1.81387 -0.00074 0.00000 -0.03445 -0.03430 1.77958 D12 -2.95067 -0.00061 0.00000 -0.01018 -0.01013 -2.96080 D13 -0.00046 -0.00214 0.00000 -0.03808 -0.03807 -0.03853 D14 0.61816 0.00355 0.00000 -0.01803 -0.01800 0.60016 D15 -2.71482 0.00202 0.00000 -0.04593 -0.04594 -2.76076 D16 1.18853 0.00059 0.00000 0.01618 0.01598 1.20450 D17 -0.98602 0.00062 0.00000 0.01070 0.01061 -0.97540 D18 -2.99051 0.00109 0.00000 0.01395 0.01384 -2.97667 D19 -0.58853 -0.00301 0.00000 0.01876 0.01868 -0.56986 D20 -2.76308 -0.00298 0.00000 0.01327 0.01331 -2.74976 D21 1.51562 -0.00252 0.00000 0.01653 0.01654 1.53216 D22 2.96142 0.00097 0.00000 0.01408 0.01396 2.97538 D23 0.78688 0.00100 0.00000 0.00859 0.00859 0.79547 D24 -1.21761 0.00147 0.00000 0.01185 0.01182 -1.20580 D25 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00036 D26 1.80737 0.00093 0.00000 -0.02751 -0.02718 1.78018 D27 -1.91999 -0.00471 0.00000 -0.01432 -0.01427 -1.93426 D28 -1.80685 -0.00094 0.00000 0.02748 0.02715 -1.77969 D29 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D30 2.55595 -0.00564 0.00000 0.01319 0.01292 2.56887 D31 1.92045 0.00471 0.00000 0.01432 0.01427 1.93472 D32 -2.55577 0.00564 0.00000 -0.01316 -0.01288 -2.56865 D33 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D34 1.89213 0.00058 0.00000 0.01083 0.01091 1.90304 D35 -0.09632 -0.00019 0.00000 0.01342 0.01333 -0.08299 D36 -2.77845 0.00602 0.00000 0.02795 0.02804 -2.75041 D37 -0.99974 0.00063 0.00000 0.00384 0.00373 -0.99601 D38 -3.12928 0.00079 0.00000 0.01008 0.01007 -3.11921 D39 1.11647 0.00138 0.00000 0.00775 0.00776 1.12423 D40 2.95399 0.00331 0.00000 0.04674 0.04669 3.00067 D41 0.82444 0.00347 0.00000 0.05298 0.05302 0.87747 D42 -1.21299 0.00407 0.00000 0.05065 0.05072 -1.16227 D43 1.00625 -0.00050 0.00000 0.00648 0.00625 1.01250 D44 -1.12329 -0.00034 0.00000 0.01273 0.01258 -1.11071 D45 3.12246 0.00025 0.00000 0.01040 0.01028 3.13274 D46 0.09623 0.00019 0.00000 -0.01348 -0.01338 0.08285 D47 -1.89228 -0.00059 0.00000 -0.01090 -0.01098 -1.90326 D48 2.77837 -0.00602 0.00000 -0.02801 -0.02811 2.75026 D49 1.13639 -0.00080 0.00000 0.00650 0.00630 1.14269 D50 -1.81369 0.00073 0.00000 0.03439 0.03423 -1.77946 D51 2.95078 0.00061 0.00000 0.01011 0.01006 2.96085 D52 0.00069 0.00214 0.00000 0.03800 0.03800 0.03869 D53 -0.61821 -0.00355 0.00000 0.01806 0.01802 -0.60018 D54 2.71489 -0.00202 0.00000 0.04595 0.04596 2.76085 D55 -1.18918 -0.00059 0.00000 -0.01615 -0.01595 -1.20513 D56 0.98524 -0.00062 0.00000 -0.01060 -0.01052 0.97472 D57 2.98982 -0.00109 0.00000 -0.01392 -0.01381 2.97601 D58 0.58796 0.00301 0.00000 -0.01879 -0.01871 0.56925 D59 2.76237 0.00299 0.00000 -0.01324 -0.01328 2.74909 D60 -1.51623 0.00252 0.00000 -0.01656 -0.01657 -1.53280 D61 -2.96215 -0.00097 0.00000 -0.01401 -0.01389 -2.97605 D62 -0.78774 -0.00100 0.00000 -0.00847 -0.00846 -0.79620 D63 1.21684 -0.00147 0.00000 -0.01178 -0.01175 1.20509 D64 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D65 -2.95151 0.00154 0.00000 0.02829 0.02842 -2.92309 D66 2.95174 -0.00155 0.00000 -0.02830 -0.02843 2.92330 D67 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D68 0.00040 0.00000 0.00000 0.00002 0.00002 0.00043 D69 -2.18048 0.00176 0.00000 0.00405 0.00412 -2.17636 D70 2.08889 0.00132 0.00000 0.00152 0.00156 2.09045 D71 2.18140 -0.00176 0.00000 -0.00405 -0.00412 2.17728 D72 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00050 D73 -2.01330 -0.00044 0.00000 -0.00255 -0.00258 -2.01588 D74 -2.08804 -0.00132 0.00000 -0.00147 -0.00151 -2.08955 D75 2.01426 0.00044 0.00000 0.00255 0.00259 2.01685 D76 0.00045 0.00000 0.00000 0.00003 0.00003 0.00048 D77 2.17516 0.00393 0.00000 0.01707 0.01735 2.19251 D78 -1.88933 -0.00395 0.00000 -0.05218 -0.05240 -1.94173 D79 0.15231 0.00084 0.00000 -0.02005 -0.02005 0.13226 D80 -2.17513 -0.00393 0.00000 -0.01705 -0.01733 -2.19245 D81 1.88936 0.00396 0.00000 0.05221 0.05243 1.94178 D82 -0.15228 -0.00084 0.00000 0.02007 0.02007 -0.13220 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190563 0.001800 NO RMS Displacement 0.039242 0.001200 NO Predicted change in Energy=-4.009433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123079 0.351267 -0.006509 2 6 0 -1.418467 -0.317293 -1.295727 3 6 0 -1.418352 -1.704598 -1.295491 4 6 0 -3.123213 -2.372872 -0.006746 5 6 0 -2.747632 -1.715553 1.154097 6 6 0 -2.747464 -0.306283 1.154186 7 1 0 -1.770874 -2.391375 -2.047811 8 1 0 -1.771210 0.369133 -2.048264 9 1 0 -2.270466 0.237400 1.965678 10 1 0 -2.971763 -3.447844 -0.090744 11 1 0 -2.270801 -2.259448 1.965545 12 1 0 -2.971366 1.426203 -0.090450 13 6 0 -4.189394 -0.234451 -0.906090 14 6 0 -4.189259 -1.786882 -0.906491 15 1 0 -4.092333 0.159043 -1.929043 16 1 0 -5.167752 0.124711 -0.547845 17 1 0 -4.091620 -2.179815 -1.929614 18 1 0 -5.167716 -2.146412 -0.548901 19 6 0 0.351160 -1.010559 -0.053234 20 1 0 1.402872 -1.010564 -0.370009 21 1 0 0.248513 -1.010333 1.038779 22 8 0 -0.301544 0.140244 -0.596066 23 8 0 -0.301412 -2.161681 -0.595569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239366 0.000000 3 C 2.965494 1.387305 0.000000 4 C 2.724139 2.965305 2.239197 0.000000 5 C 2.399940 3.118244 2.787039 1.385888 0.000000 6 C 1.385883 2.787190 3.118131 2.399945 1.409270 7 H 3.676610 2.234197 1.077924 2.448491 3.415114 8 H 2.448802 1.077924 2.234174 3.676179 3.943910 9 H 2.151612 3.416189 3.890074 3.380999 2.168035 10 H 3.803056 3.696628 2.627433 1.088833 2.144922 11 H 3.381007 3.890287 3.415974 2.151604 1.087031 12 H 1.088830 2.627541 3.696741 3.803030 3.386678 13 C 1.513056 2.799414 3.160955 2.553116 2.918340 14 C 2.553114 3.160457 2.799289 1.513070 2.515830 15 H 2.161606 2.788825 3.320350 3.323404 3.850725 16 H 2.127219 3.848615 4.238319 3.272743 3.484273 17 H 3.323069 3.319119 2.788244 2.161598 3.395750 18 H 3.273093 4.237959 3.848419 2.127254 2.990426 19 C 3.731902 2.270679 2.270697 3.732201 3.399585 20 H 4.740353 3.049185 3.049181 4.740599 4.477341 21 H 3.783413 2.951109 2.951146 3.783935 3.080181 22 O 2.890185 1.395128 2.267135 3.824247 3.534176 23 O 3.824095 2.267112 1.395124 2.890306 3.040452 6 7 8 9 10 6 C 0.000000 7 H 3.943872 0.000000 8 H 3.415398 2.760508 0.000000 9 H 1.087032 4.823707 4.047016 0.000000 10 H 3.386674 2.527523 4.454494 4.278049 0.000000 11 H 2.168032 4.046524 4.823866 2.496848 2.476278 12 H 2.144939 4.454924 2.528004 2.476324 4.874047 13 C 2.515762 3.435853 2.741621 3.485968 3.531756 14 C 2.918448 2.741644 3.434968 4.003603 2.215070 15 H 3.395807 3.450785 2.333659 4.300487 4.200554 16 H 2.990060 4.485462 3.721222 3.837286 4.218347 17 H 3.850545 2.333365 3.448988 4.932832 2.498684 18 H 3.484853 3.720925 4.484675 4.516606 2.593423 19 C 3.399315 3.223045 3.223065 3.536429 4.121114 20 H 4.477105 3.846338 3.846413 4.528383 5.015550 21 H 3.079753 3.938558 3.938533 2.959938 4.193740 22 O 3.040607 3.267352 2.078746 3.232433 4.501088 23 O 3.533739 2.078722 3.267360 4.024021 3.006632 11 12 13 14 15 11 H 0.000000 12 H 4.278076 0.000000 13 C 4.003485 2.215092 0.000000 14 C 3.486028 3.531728 1.552431 0.000000 15 H 4.933041 2.498536 1.100315 2.200371 0.000000 16 H 4.515935 2.593685 1.102053 2.177214 1.750832 17 H 4.300463 4.200103 2.200364 1.100323 2.338859 18 H 3.837620 4.218734 2.177222 1.102049 2.894196 19 C 3.536930 4.120482 4.684691 4.684670 4.962989 20 H 4.528840 5.014972 5.671258 5.671191 5.830595 21 H 2.960764 4.192790 4.907089 4.907232 5.386868 22 O 4.024717 3.006208 3.918148 4.350231 4.018366 23 O 3.232236 4.500745 4.350521 3.918227 4.640581 16 17 18 19 20 16 H 0.000000 17 H 2.894509 0.000000 18 H 2.271123 1.750848 0.000000 19 C 5.656135 4.962485 5.656310 0.000000 20 H 6.670350 5.830005 6.670441 1.098382 0.000000 21 H 5.756876 5.386632 5.757338 1.096827 1.821326 22 O 4.866472 4.639580 5.376863 1.430047 2.068935 23 O 5.376907 4.018169 4.866552 1.430056 2.068944 21 22 23 21 H 0.000000 22 O 2.073429 0.000000 23 O 2.073430 2.301925 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.042289 -1.362052 0.294679 2 6 0 -0.698666 -0.693531 -0.945045 3 6 0 -0.698747 0.693774 -0.944887 4 6 0 1.042468 1.362087 0.294278 5 6 0 0.700400 0.704843 1.465476 6 6 0 0.700208 -0.704427 1.465653 7 1 0 -0.367984 1.380500 -1.707070 8 1 0 -0.367714 -1.380008 -1.707371 9 1 0 0.246723 -1.248053 2.290553 10 1 0 0.888687 2.437057 0.214606 11 1 0 0.247102 1.248795 2.290264 12 1 0 0.888205 -2.436990 0.215196 13 6 0 2.082315 -0.776408 -0.635217 14 6 0 2.082199 0.776023 -0.635705 15 1 0 1.955881 -1.169960 -1.654935 16 1 0 3.070560 -1.135569 -0.305224 17 1 0 1.955197 1.168899 -1.655621 18 1 0 3.070538 1.135554 -0.306410 19 6 0 -2.431831 -0.000157 0.347764 20 1 0 -3.492214 -0.000148 0.061353 21 1 0 -2.297835 -0.000321 1.436375 22 8 0 -1.795023 -1.151004 -0.213539 23 8 0 -1.795096 1.150920 -0.213173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376917 1.0403992 0.9659181 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9115401248 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000028 -0.013860 0.000010 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121891 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0093 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 0.004616866 -0.000735096 -0.006788901 2 6 0.000436515 0.006627114 0.006944925 3 6 0.000436566 -0.006622826 0.006945046 4 6 0.004610468 0.000729950 -0.006781784 5 6 -0.002931547 0.004696210 0.004933152 6 6 -0.002933946 -0.004695464 0.004927838 7 1 0.000168863 0.002437516 -0.004644490 8 1 0.000169112 -0.002434788 -0.004638678 9 1 0.000906559 0.000056985 -0.000292365 10 1 -0.000901937 -0.000170525 0.001924281 11 1 0.000905762 -0.000057060 -0.000292825 12 1 -0.000903041 0.000171026 0.001925552 13 6 -0.004718592 0.002882227 0.000214666 14 6 -0.004707369 -0.002880459 0.000209325 15 1 0.000429802 0.000036481 0.001385196 16 1 0.001479510 -0.000608679 -0.001108382 17 1 0.000425900 -0.000040209 0.001387647 18 1 0.001479778 0.000609170 -0.001108783 19 6 -0.005966749 -0.000001571 -0.006582751 20 1 0.000467568 0.000000590 0.002491984 21 1 0.002963366 -0.000000254 -0.000671521 22 8 0.001786128 -0.004430925 -0.000191001 23 8 0.001780418 0.004430587 -0.000188134 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945046 RMS 0.003206452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003882981 RMS 0.001174209 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04018 0.00021 0.00189 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04079 0.04366 0.04643 0.05189 Eigenvalues --- 0.05193 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07635 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19099 Eigenvalues --- 0.23560 0.25519 0.25892 0.26145 0.28658 Eigenvalues --- 0.29815 0.29992 0.30415 0.31512 0.31908 Eigenvalues --- 0.32137 0.32740 0.33970 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37512 0.38795 0.39130 Eigenvalues --- 0.41538 0.41742 0.43859 Eigenvectors required to have negative eigenvalues: R8 R1 D32 D30 D48 1 -0.55897 -0.55896 0.17969 -0.17961 -0.14582 D36 R5 D14 D53 D15 1 0.14576 0.12720 0.11964 -0.11963 0.11605 RFO step: Lambda0=5.886649475D-04 Lambda=-2.36837436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502705 RMS(Int)= 0.00048719 Iteration 2 RMS(Cart)= 0.00053625 RMS(Int)= 0.00009786 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23179 0.00086 0.00000 0.11046 0.11049 4.34228 R2 2.61894 0.00388 0.00000 -0.00450 -0.00455 2.61439 R3 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R4 2.85926 0.00121 0.00000 0.00298 0.00297 2.86223 R5 2.62163 0.00189 0.00000 -0.00998 -0.00992 2.61171 R6 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R7 2.63641 -0.00147 0.00000 -0.01137 -0.01138 2.62503 R8 4.23147 0.00086 0.00000 0.11083 0.11086 4.34233 R9 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R10 2.63640 -0.00147 0.00000 -0.01139 -0.01141 2.62500 R11 2.61895 0.00388 0.00000 -0.00452 -0.00457 2.61438 R12 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R13 2.85929 0.00121 0.00000 0.00295 0.00295 2.86224 R14 2.66313 -0.00348 0.00000 0.00359 0.00349 2.66663 R15 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R16 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R17 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R18 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R19 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R20 2.07931 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R22 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R23 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R24 2.70240 -0.00359 0.00000 -0.01189 -0.01185 2.69055 R25 2.70241 -0.00359 0.00000 -0.01188 -0.01184 2.69057 A1 1.70541 0.00113 0.00000 0.00251 0.00254 1.70794 A2 1.71560 0.00006 0.00000 0.01319 0.01328 1.72888 A3 1.64947 0.00032 0.00000 -0.00906 -0.00915 1.64033 A4 2.08887 -0.00032 0.00000 -0.00969 -0.00980 2.07908 A5 2.10050 -0.00011 0.00000 0.00306 0.00312 2.10362 A6 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02442 A7 1.87393 -0.00034 0.00000 -0.00521 -0.00514 1.86879 A8 1.53349 0.00095 0.00000 0.01045 0.01009 1.54358 A9 1.79546 0.00235 0.00000 0.01202 0.01202 1.80748 A10 2.26133 -0.00151 0.00000 -0.03793 -0.03790 2.22344 A11 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90691 A12 1.98588 0.00117 0.00000 0.02796 0.02789 2.01377 A13 1.87389 -0.00033 0.00000 -0.00522 -0.00515 1.86875 A14 2.26138 -0.00151 0.00000 -0.03794 -0.03790 2.22347 A15 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A16 1.53333 0.00095 0.00000 0.01044 0.01008 1.54341 A17 1.79572 0.00235 0.00000 0.01191 0.01191 1.80763 A18 1.98584 0.00117 0.00000 0.02801 0.02794 2.01379 A19 1.70540 0.00113 0.00000 0.00244 0.00247 1.70787 A20 1.71564 0.00007 0.00000 0.01317 0.01326 1.72890 A21 1.64948 0.00032 0.00000 -0.00914 -0.00923 1.64026 A22 2.08884 -0.00032 0.00000 -0.00966 -0.00976 2.07907 A23 2.10057 -0.00010 0.00000 0.00308 0.00314 2.10371 A24 2.02026 -0.00020 0.00000 0.00410 0.00413 2.02439 A25 2.06506 -0.00011 0.00000 0.00318 0.00312 2.06817 A26 2.10230 -0.00008 0.00000 -0.00571 -0.00588 2.09642 A27 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A28 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A29 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A30 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A31 1.96839 -0.00044 0.00000 0.00026 0.00018 1.96857 A32 1.93065 -0.00058 0.00000 -0.00577 -0.00574 1.92491 A33 1.88201 0.00060 0.00000 0.00297 0.00300 1.88500 A34 1.93625 0.00055 0.00000 0.00181 0.00181 1.93806 A35 1.90293 0.00005 0.00000 0.00058 0.00061 1.90355 A36 1.83794 -0.00014 0.00000 0.00031 0.00030 1.83823 A37 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96857 A38 1.93062 -0.00058 0.00000 -0.00576 -0.00573 1.92489 A39 1.88204 0.00060 0.00000 0.00297 0.00300 1.88504 A40 1.93623 0.00055 0.00000 0.00183 0.00184 1.93807 A41 1.90295 0.00004 0.00000 0.00057 0.00060 1.90355 A42 1.83796 -0.00014 0.00000 0.00026 0.00025 1.83821 A43 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A44 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A45 1.90452 0.00032 0.00000 0.00997 0.00992 1.91443 A46 1.91245 0.00062 0.00000 0.00443 0.00447 1.91692 A47 1.91244 0.00062 0.00000 0.00441 0.00446 1.91689 A48 1.87081 0.00096 0.00000 0.00814 0.00774 1.87855 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 A50 1.86698 0.00056 0.00000 -0.00232 -0.00277 1.86421 D1 0.99536 -0.00028 0.00000 -0.00269 -0.00265 0.99271 D2 -3.00130 -0.00160 0.00000 -0.04049 -0.04048 -3.04178 D3 -1.01307 -0.00004 0.00000 -0.00859 -0.00841 -1.02148 D4 3.11860 -0.00031 0.00000 -0.00885 -0.00883 3.10976 D5 -0.87806 -0.00164 0.00000 -0.04665 -0.04666 -0.92472 D6 1.11017 -0.00007 0.00000 -0.01476 -0.01460 1.09557 D7 -1.12480 -0.00043 0.00000 -0.00439 -0.00440 -1.12920 D8 1.16173 -0.00176 0.00000 -0.04219 -0.04223 1.11949 D9 -3.13323 -0.00019 0.00000 -0.01029 -0.01016 3.13979 D10 -1.14269 0.00029 0.00000 -0.00342 -0.00334 -1.14603 D11 1.77958 -0.00043 0.00000 -0.03387 -0.03381 1.74576 D12 -2.96080 -0.00040 0.00000 -0.01788 -0.01781 -2.97861 D13 -0.03853 -0.00112 0.00000 -0.04833 -0.04828 -0.08681 D14 0.60016 0.00134 0.00000 -0.01186 -0.01185 0.58830 D15 -2.76076 0.00062 0.00000 -0.04231 -0.04233 -2.80309 D16 1.20450 0.00033 0.00000 0.01018 0.01012 1.21463 D17 -0.97540 0.00039 0.00000 0.01206 0.01203 -0.96337 D18 -2.97667 0.00052 0.00000 0.01307 0.01303 -2.96364 D19 -0.56986 -0.00117 0.00000 0.01217 0.01215 -0.55771 D20 -2.74976 -0.00111 0.00000 0.01406 0.01406 -2.73570 D21 1.53216 -0.00099 0.00000 0.01506 0.01506 1.54721 D22 2.97538 0.00053 0.00000 0.02113 0.02112 2.99650 D23 0.79547 0.00059 0.00000 0.02302 0.02304 0.81850 D24 -1.20580 0.00072 0.00000 0.02402 0.02403 -1.18176 D25 0.00036 0.00000 0.00000 -0.00009 -0.00008 0.00028 D26 1.78018 0.00027 0.00000 -0.00913 -0.00908 1.77110 D27 -1.93426 -0.00207 0.00000 -0.01238 -0.01234 -1.94660 D28 -1.77969 -0.00027 0.00000 0.00894 0.00890 -1.77080 D29 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D30 2.56887 -0.00234 0.00000 -0.00335 -0.00336 2.56551 D31 1.93472 0.00207 0.00000 0.01232 0.01229 1.94700 D32 -2.56865 0.00234 0.00000 0.00328 0.00329 -2.56536 D33 0.00009 0.00000 0.00000 0.00003 0.00003 0.00013 D34 1.90304 0.00032 0.00000 0.03269 0.03266 1.93570 D35 -0.08299 -0.00001 0.00000 0.03191 0.03180 -0.05119 D36 -2.75041 0.00275 0.00000 0.05701 0.05727 -2.69314 D37 -0.99601 0.00028 0.00000 0.00283 0.00280 -0.99321 D38 -3.11921 0.00031 0.00000 0.00899 0.00897 -3.11025 D39 1.12423 0.00043 0.00000 0.00452 0.00453 1.12876 D40 3.00067 0.00161 0.00000 0.04065 0.04064 3.04132 D41 0.87747 0.00164 0.00000 0.04680 0.04681 0.92428 D42 -1.16227 0.00176 0.00000 0.04233 0.04237 -1.11990 D43 1.01250 0.00004 0.00000 0.00871 0.00853 1.02103 D44 -1.11071 0.00007 0.00000 0.01486 0.01470 -1.09601 D45 3.13274 0.00020 0.00000 0.01039 0.01026 -3.14019 D46 0.08285 0.00001 0.00000 -0.03196 -0.03185 0.05099 D47 -1.90326 -0.00032 0.00000 -0.03269 -0.03266 -1.93592 D48 2.75026 -0.00276 0.00000 -0.05697 -0.05723 2.69303 D49 1.14269 -0.00029 0.00000 0.00338 0.00329 1.14599 D50 -1.77946 0.00043 0.00000 0.03376 0.03370 -1.74576 D51 2.96085 0.00040 0.00000 0.01777 0.01770 2.97855 D52 0.03869 0.00112 0.00000 0.04815 0.04811 0.08680 D53 -0.60018 -0.00134 0.00000 0.01195 0.01194 -0.58824 D54 2.76085 -0.00062 0.00000 0.04234 0.04235 2.80320 D55 -1.20513 -0.00033 0.00000 -0.01003 -0.00998 -1.21511 D56 0.97472 -0.00038 0.00000 -0.01187 -0.01184 0.96288 D57 2.97601 -0.00051 0.00000 -0.01292 -0.01288 2.96313 D58 0.56925 0.00117 0.00000 -0.01216 -0.01213 0.55711 D59 2.74909 0.00112 0.00000 -0.01400 -0.01400 2.73510 D60 -1.53280 0.00098 0.00000 -0.01504 -0.01504 -1.54784 D61 -2.97605 -0.00053 0.00000 -0.02093 -0.02092 -2.99697 D62 -0.79620 -0.00059 0.00000 -0.02276 -0.02278 -0.81898 D63 1.20509 -0.00072 0.00000 -0.02381 -0.02382 1.18127 D64 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00010 D65 -2.92309 0.00073 0.00000 0.03056 0.03062 -2.89247 D66 2.92330 -0.00073 0.00000 -0.03063 -0.03069 2.89261 D67 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D68 0.00043 0.00000 0.00000 -0.00003 -0.00003 0.00040 D69 -2.17636 0.00067 0.00000 0.00596 0.00598 -2.17038 D70 2.09045 0.00050 0.00000 0.00427 0.00428 2.09473 D71 2.17728 -0.00067 0.00000 -0.00606 -0.00608 2.17120 D72 0.00050 0.00000 0.00000 -0.00007 -0.00007 0.00043 D73 -2.01588 -0.00017 0.00000 -0.00176 -0.00177 -2.01765 D74 -2.08955 -0.00050 0.00000 -0.00433 -0.00433 -2.09388 D75 2.01685 0.00017 0.00000 0.00166 0.00168 2.01853 D76 0.00048 0.00000 0.00000 -0.00003 -0.00003 0.00045 D77 2.19251 0.00124 0.00000 -0.02876 -0.02873 2.16378 D78 -1.94173 -0.00147 0.00000 -0.06286 -0.06284 -2.00457 D79 0.13226 0.00015 0.00000 -0.05047 -0.05046 0.08179 D80 -2.19245 -0.00124 0.00000 0.02879 0.02875 -2.16370 D81 1.94178 0.00147 0.00000 0.06289 0.06287 2.00466 D82 -0.13220 -0.00015 0.00000 0.05049 0.05048 -0.08172 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217275 0.001800 NO RMS Displacement 0.035003 0.001200 NO Predicted change in Energy=-9.747975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156372 0.354810 0.016781 2 6 0 -1.389419 -0.319844 -1.288119 3 6 0 -1.389307 -1.701900 -1.287966 4 6 0 -3.156559 -2.376463 0.016622 5 6 0 -2.796874 -1.716476 1.178102 6 6 0 -2.796719 -0.305359 1.178171 7 1 0 -1.751604 -2.358131 -2.065961 8 1 0 -1.751853 0.336128 -2.066271 9 1 0 -2.303994 0.235237 1.982870 10 1 0 -3.014478 -3.454132 -0.046184 11 1 0 -2.304304 -2.257258 1.982771 12 1 0 -3.014119 1.432461 -0.045928 13 6 0 -4.201305 -0.231778 -0.909574 14 6 0 -4.201201 -1.789624 -0.909902 15 1 0 -4.073305 0.162798 -1.926508 16 1 0 -5.186391 0.126980 -0.580786 17 1 0 -4.072712 -2.183763 -1.926948 18 1 0 -5.186385 -2.148655 -0.581709 19 6 0 0.395905 -1.010583 -0.089693 20 1 0 1.439245 -1.010597 -0.437501 21 1 0 0.363490 -1.010414 1.007035 22 8 0 -0.277499 0.138479 -0.593004 23 8 0 -0.277412 -2.159881 -0.592618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297835 0.000000 3 C 3.009143 1.382056 0.000000 4 C 2.731273 3.009122 2.297861 0.000000 5 C 2.401694 3.164453 2.839534 1.383471 0.000000 6 C 1.383475 2.839593 3.164328 2.401698 1.411117 7 H 3.697464 2.211523 1.080358 2.512248 3.468178 8 H 2.512395 1.080360 2.211505 3.697268 3.978845 9 H 2.146242 3.441501 3.909927 3.378458 2.167895 10 H 3.812104 3.742590 2.693236 1.088808 2.136744 11 H 3.378467 3.910155 3.441419 2.146227 1.087456 12 H 1.088807 2.693188 3.742579 3.812100 3.385447 13 C 1.514629 2.838618 3.195587 2.559103 2.921497 14 C 2.559102 3.195218 2.838552 1.514630 2.517388 15 H 2.157314 2.800666 3.329967 3.326263 3.847018 16 H 2.128372 3.888054 4.273494 3.277856 3.493109 17 H 3.325975 3.329018 2.800206 2.157297 3.389315 18 H 3.278182 4.273233 3.887955 2.128401 2.998912 19 C 3.807139 2.258479 2.258486 3.807483 3.507054 20 H 4.815642 3.033485 3.033463 4.815935 4.588371 21 H 3.903059 2.969395 2.969425 3.903556 3.242790 22 O 2.950686 1.389104 2.259665 3.871119 3.595126 23 O 3.870846 2.259650 1.389088 2.950859 3.111230 6 7 8 9 10 6 C 0.000000 7 H 3.978760 0.000000 8 H 3.468379 2.694259 0.000000 9 H 1.087457 4.839807 4.087858 0.000000 10 H 3.385445 2.622130 4.476722 4.270046 0.000000 11 H 2.167894 4.087528 4.839999 2.492495 2.460388 12 H 2.136750 4.476949 2.622412 2.460416 4.886593 13 C 2.517331 3.443784 2.767721 3.490577 3.540843 14 C 2.921585 2.767707 3.443155 4.008439 2.219213 15 H 3.389377 3.429990 2.332106 4.291730 4.211759 16 H 2.998564 4.492136 3.747861 3.859050 4.222247 17 H 3.846859 2.331796 3.428651 4.926114 2.504190 18 H 3.493626 3.747614 4.491557 4.535216 2.590027 19 C 3.506802 3.214547 3.214553 3.624505 4.195656 20 H 4.588153 3.827434 3.827488 4.628406 5.095060 21 H 3.242423 3.966519 3.966492 3.101511 4.300197 22 O 3.111354 3.252022 2.093632 3.278898 4.549387 23 O 3.594698 2.093630 3.252028 4.059159 3.076558 11 12 13 14 15 11 H 0.000000 12 H 4.270068 0.000000 13 C 4.008346 2.219231 0.000000 14 C 3.490623 3.540826 1.557846 0.000000 15 H 4.926306 2.504097 1.098284 2.204948 0.000000 16 H 4.534627 2.590197 1.098728 2.179974 1.746771 17 H 4.291686 4.211405 2.204956 1.098289 2.346562 18 H 3.859370 4.222582 2.179976 1.098727 2.896592 19 C 3.624973 4.195073 4.734245 4.734240 4.972379 20 H 4.628827 5.094537 5.713599 5.713552 5.829426 21 H 3.102226 4.299373 5.011688 5.011808 5.446765 22 O 4.059817 3.076161 3.953929 4.383314 4.023303 23 O 3.278781 4.548995 4.383489 3.953970 4.645741 16 17 18 19 20 16 H 0.000000 17 H 2.896889 0.000000 18 H 2.275635 1.746759 0.000000 19 C 5.718151 4.971960 5.718325 0.000000 20 H 6.724111 5.828931 6.724206 1.099786 0.000000 21 H 5.883538 5.446548 5.883945 1.097207 1.801093 22 O 4.908920 4.644981 5.415558 1.423776 2.071658 23 O 5.415529 4.023097 4.908998 1.423789 2.071672 21 22 23 21 H 0.000000 22 O 2.071460 0.000000 23 O 2.071454 2.298360 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.079651 -1.365604 0.295780 2 6 0 -0.743336 -0.691003 -0.929648 3 6 0 -0.743380 0.691053 -0.929641 4 6 0 1.079951 1.365668 0.295317 5 6 0 0.772036 0.705823 1.471661 6 6 0 0.771821 -0.705294 1.471889 7 1 0 -0.415870 1.347184 -1.722990 8 1 0 -0.415754 -1.347075 -1.723018 9 1 0 0.315199 -1.245781 2.297682 10 1 0 0.935275 2.443338 0.238749 11 1 0 0.315615 1.246715 2.297298 12 1 0 0.934713 -2.443255 0.239551 13 6 0 2.082553 -0.779166 -0.676012 14 6 0 2.082504 0.778680 -0.676504 15 1 0 1.909619 -1.173844 -1.686236 16 1 0 3.081220 -1.137937 -0.391141 17 1 0 1.909110 1.172717 -1.686903 18 1 0 3.081274 1.137698 -0.392309 19 6 0 -2.473795 -0.000049 0.346604 20 1 0 -3.531517 -0.000021 0.045350 21 1 0 -2.392834 -0.000103 1.440820 22 8 0 -1.823396 -1.149198 -0.185916 23 8 0 -1.823365 1.149162 -0.185776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282377 1.0116347 0.9431645 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1543856932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000027 -0.008547 0.000012 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149893 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 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 0.000534376 -0.000005603 -0.000930220 2 6 -0.000663587 0.001227175 0.000485764 3 6 -0.000666239 -0.001225689 0.000484791 4 6 0.000534212 0.000003313 -0.000931087 5 6 -0.000392844 0.000458948 0.000596550 6 6 -0.000393757 -0.000457664 0.000593773 7 1 0.000240690 0.000255199 -0.000525274 8 1 0.000240299 -0.000254270 -0.000523612 9 1 -0.000031286 -0.000000516 0.000052916 10 1 -0.000219601 -0.000046316 0.000260518 11 1 -0.000031397 0.000000637 0.000052778 12 1 -0.000219076 0.000046090 0.000259656 13 6 -0.000500062 0.000109522 0.000201698 14 6 -0.000500383 -0.000109937 0.000201045 15 1 0.000090582 -0.000019389 0.000022577 16 1 -0.000050137 0.000021578 -0.000074666 17 1 0.000090026 0.000018794 0.000022712 18 1 -0.000049653 -0.000021177 -0.000074255 19 6 0.000491113 -0.000000477 0.000083398 20 1 0.000063274 -0.000000086 -0.000240655 21 1 0.000191338 -0.000000020 -0.000208424 22 8 0.000620749 -0.000157379 0.000094695 23 8 0.000621363 0.000157267 0.000095322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227175 RMS 0.000399515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851222 RMS 0.000235180 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02370 0.02528 0.02842 0.03202 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05463 0.07201 0.07239 0.07504 Eigenvalues --- 0.07566 0.07931 0.08525 0.09196 0.09511 Eigenvalues --- 0.09515 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14571 0.18643 0.19021 Eigenvalues --- 0.23549 0.25513 0.25891 0.26126 0.28657 Eigenvalues --- 0.29808 0.29979 0.30415 0.31511 0.31905 Eigenvalues --- 0.32085 0.32739 0.33968 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37503 0.38795 0.39115 Eigenvalues --- 0.41533 0.41737 0.43844 Eigenvectors required to have negative eigenvalues: R1 R8 D32 D30 D48 1 -0.56204 -0.56199 0.17471 -0.17465 -0.15441 D36 R5 D14 D53 D58 1 0.15436 0.12449 0.11766 -0.11763 0.11195 RFO step: Lambda0=7.256249357D-06 Lambda=-1.89100665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397522 RMS(Int)= 0.00047600 Iteration 2 RMS(Cart)= 0.00057055 RMS(Int)= 0.00011925 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34228 0.00051 0.00000 0.02167 0.02166 4.36394 R2 2.61439 0.00051 0.00000 -0.00038 -0.00040 2.61399 R3 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R4 2.86223 0.00018 0.00000 0.00062 0.00065 2.86288 R5 2.61171 0.00085 0.00000 0.00049 0.00048 2.61219 R6 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R7 2.62503 0.00072 0.00000 0.00069 0.00070 2.62572 R8 4.34233 0.00051 0.00000 0.02095 0.02094 4.36327 R9 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R10 2.62500 0.00072 0.00000 0.00080 0.00081 2.62581 R11 2.61438 0.00051 0.00000 -0.00034 -0.00036 2.61402 R12 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R13 2.86224 0.00018 0.00000 0.00065 0.00068 2.86291 R14 2.66663 -0.00030 0.00000 0.00075 0.00071 2.66733 R15 2.05499 0.00002 0.00000 0.00001 0.00001 2.05500 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R17 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R18 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R19 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R20 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R21 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R22 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 R23 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R24 2.69055 0.00008 0.00000 0.00002 0.00000 2.69054 R25 2.69057 0.00007 0.00000 -0.00006 -0.00007 2.69050 A1 1.70794 0.00034 0.00000 -0.00034 -0.00031 1.70763 A2 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A3 1.64033 -0.00002 0.00000 -0.00112 -0.00116 1.63917 A4 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A5 2.10362 -0.00012 0.00000 0.00031 0.00031 2.10393 A6 2.02442 0.00000 0.00000 -0.00024 -0.00021 2.02421 A7 1.86879 -0.00012 0.00000 -0.00126 -0.00125 1.86754 A8 1.54358 0.00000 0.00000 0.00350 0.00346 1.54704 A9 1.80748 0.00078 0.00000 0.00153 0.00166 1.80914 A10 2.22344 -0.00006 0.00000 -0.00592 -0.00586 2.21757 A11 1.90691 -0.00029 0.00000 0.00031 0.00010 1.90701 A12 2.01377 0.00004 0.00000 0.00362 0.00373 2.01750 A13 1.86875 -0.00012 0.00000 -0.00105 -0.00104 1.86770 A14 2.22347 -0.00006 0.00000 -0.00608 -0.00601 2.21746 A15 1.90691 -0.00029 0.00000 0.00026 0.00005 1.90696 A16 1.54341 0.00000 0.00000 0.00386 0.00382 1.54723 A17 1.80763 0.00078 0.00000 0.00144 0.00156 1.80919 A18 2.01379 0.00004 0.00000 0.00354 0.00364 2.01743 A19 1.70787 0.00034 0.00000 -0.00012 -0.00009 1.70778 A20 1.72890 -0.00001 0.00000 0.00564 0.00565 1.73455 A21 1.64026 -0.00002 0.00000 -0.00089 -0.00094 1.63932 A22 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A23 2.10371 -0.00012 0.00000 0.00014 0.00013 2.10384 A24 2.02439 0.00000 0.00000 -0.00023 -0.00020 2.02419 A25 2.06817 -0.00001 0.00000 0.00062 0.00064 2.06881 A26 2.09642 0.00003 0.00000 0.00037 0.00036 2.09678 A27 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A28 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A29 2.09644 0.00003 0.00000 0.00033 0.00032 2.09676 A30 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A31 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A32 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92354 A33 1.88500 0.00007 0.00000 0.00085 0.00085 1.88586 A34 1.93806 0.00002 0.00000 -0.00104 -0.00103 1.93703 A35 1.90355 -0.00002 0.00000 0.00125 0.00125 1.90480 A36 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A37 1.96857 0.00000 0.00000 0.00043 0.00041 1.96898 A38 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A39 1.88504 0.00007 0.00000 0.00078 0.00078 1.88582 A40 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A41 1.90355 -0.00002 0.00000 0.00126 0.00126 1.90481 A42 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83821 A43 1.92212 0.00001 0.00000 0.00023 0.00022 1.92234 A44 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A45 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A46 1.91692 0.00009 0.00000 -0.00184 -0.00167 1.91524 A47 1.91689 0.00009 0.00000 -0.00177 -0.00160 1.91529 A48 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A49 1.86420 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86421 0.00037 0.00000 0.00223 0.00141 1.86562 D1 0.99271 -0.00011 0.00000 0.00012 0.00008 0.99279 D2 -3.04178 -0.00020 0.00000 -0.00517 -0.00515 -3.04693 D3 -1.02148 -0.00009 0.00000 -0.00041 -0.00026 -1.02174 D4 3.10976 -0.00003 0.00000 -0.00033 -0.00039 3.10938 D5 -0.92472 -0.00012 0.00000 -0.00562 -0.00562 -0.93035 D6 1.09557 -0.00001 0.00000 -0.00086 -0.00074 1.09484 D7 -1.12920 -0.00003 0.00000 0.00009 0.00006 -1.12914 D8 1.11949 -0.00012 0.00000 -0.00520 -0.00517 1.11432 D9 3.13979 -0.00001 0.00000 -0.00044 -0.00029 3.13950 D10 -1.14603 0.00008 0.00000 -0.00125 -0.00121 -1.14724 D11 1.74576 0.00005 0.00000 0.00110 0.00113 1.74689 D12 -2.97861 -0.00011 0.00000 -0.00723 -0.00721 -2.98582 D13 -0.08681 -0.00014 0.00000 -0.00488 -0.00487 -0.09168 D14 0.58830 0.00023 0.00000 -0.00271 -0.00270 0.58560 D15 -2.80309 0.00020 0.00000 -0.00035 -0.00037 -2.80345 D16 1.21463 0.00014 0.00000 0.00198 0.00200 1.21662 D17 -0.96337 0.00016 0.00000 0.00409 0.00409 -0.95928 D18 -2.96364 0.00016 0.00000 0.00440 0.00440 -2.95924 D19 -0.55771 -0.00022 0.00000 0.00301 0.00302 -0.55469 D20 -2.73570 -0.00020 0.00000 0.00511 0.00511 -2.73059 D21 1.54721 -0.00020 0.00000 0.00542 0.00542 1.55264 D22 2.99650 0.00011 0.00000 0.00776 0.00777 3.00427 D23 0.81850 0.00014 0.00000 0.00986 0.00986 0.82837 D24 -1.18176 0.00013 0.00000 0.01017 0.01017 -1.17159 D25 0.00028 0.00000 0.00000 -0.00035 -0.00035 -0.00007 D26 1.77110 -0.00013 0.00000 0.00109 0.00108 1.77219 D27 -1.94660 -0.00071 0.00000 -0.00162 -0.00166 -1.94826 D28 -1.77080 0.00013 0.00000 -0.00121 -0.00120 -1.77200 D29 0.00003 0.00000 0.00000 0.00024 0.00023 0.00026 D30 2.56551 -0.00058 0.00000 -0.00248 -0.00251 2.56300 D31 1.94700 0.00071 0.00000 0.00094 0.00099 1.94799 D32 -2.56536 0.00058 0.00000 0.00239 0.00242 -2.56293 D33 0.00013 0.00000 0.00000 -0.00032 -0.00032 -0.00020 D34 1.93570 0.00018 0.00000 0.04172 0.04170 1.97741 D35 -0.05119 0.00006 0.00000 0.04228 0.04228 -0.00891 D36 -2.69314 0.00058 0.00000 0.04750 0.04755 -2.64559 D37 -0.99321 0.00011 0.00000 0.00050 0.00054 -0.99267 D38 -3.11025 0.00003 0.00000 0.00091 0.00097 -3.10928 D39 1.12876 0.00003 0.00000 0.00044 0.00047 1.12923 D40 3.04132 0.00020 0.00000 0.00577 0.00576 3.04707 D41 0.92428 0.00012 0.00000 0.00619 0.00619 0.93047 D42 -1.11990 0.00012 0.00000 0.00572 0.00569 -1.11421 D43 1.02103 0.00009 0.00000 0.00101 0.00087 1.02190 D44 -1.09601 0.00001 0.00000 0.00143 0.00130 -1.09471 D45 -3.14019 0.00001 0.00000 0.00096 0.00080 -3.13938 D46 0.05099 -0.00006 0.00000 -0.04177 -0.04177 0.00922 D47 -1.93592 -0.00018 0.00000 -0.04138 -0.04136 -1.97729 D48 2.69303 -0.00058 0.00000 -0.04750 -0.04755 2.64548 D49 1.14599 -0.00008 0.00000 0.00133 0.00129 1.14728 D50 -1.74576 -0.00005 0.00000 -0.00103 -0.00105 -1.74681 D51 2.97855 0.00011 0.00000 0.00741 0.00739 2.98593 D52 0.08680 0.00014 0.00000 0.00505 0.00504 0.09184 D53 -0.58824 -0.00023 0.00000 0.00243 0.00243 -0.58581 D54 2.80320 -0.00020 0.00000 0.00007 0.00008 2.80328 D55 -1.21511 -0.00014 0.00000 -0.00135 -0.00136 -1.21647 D56 0.96288 -0.00016 0.00000 -0.00345 -0.00345 0.95943 D57 2.96313 -0.00016 0.00000 -0.00373 -0.00373 2.95939 D58 0.55711 0.00022 0.00000 -0.00201 -0.00201 0.55510 D59 2.73510 0.00020 0.00000 -0.00411 -0.00411 2.73099 D60 -1.54784 0.00020 0.00000 -0.00439 -0.00439 -1.55223 D61 -2.99697 -0.00011 0.00000 -0.00720 -0.00721 -3.00417 D62 -0.81898 -0.00014 0.00000 -0.00930 -0.00930 -0.82828 D63 1.18127 -0.00013 0.00000 -0.00958 -0.00958 1.17169 D64 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00006 D65 -2.89247 0.00002 0.00000 -0.00249 -0.00248 -2.89495 D66 2.89261 -0.00002 0.00000 0.00244 0.00242 2.89504 D67 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D68 0.00040 0.00000 0.00000 -0.00063 -0.00063 -0.00024 D69 -2.17038 0.00007 0.00000 0.00163 0.00162 -2.16875 D70 2.09473 0.00007 0.00000 0.00149 0.00148 2.09621 D71 2.17120 -0.00007 0.00000 -0.00293 -0.00293 2.16827 D72 0.00043 0.00000 0.00000 -0.00067 -0.00067 -0.00024 D73 -2.01765 0.00000 0.00000 -0.00081 -0.00081 -2.01846 D74 -2.09388 -0.00007 0.00000 -0.00284 -0.00283 -2.09672 D75 2.01853 0.00000 0.00000 -0.00058 -0.00057 2.01795 D76 0.00045 0.00000 0.00000 -0.00072 -0.00072 -0.00027 D77 2.16378 -0.00022 0.00000 -0.06480 -0.06489 2.09889 D78 -2.00457 -0.00016 0.00000 -0.06509 -0.06499 -2.06956 D79 0.08179 -0.00009 0.00000 -0.06735 -0.06734 0.01445 D80 -2.16370 0.00022 0.00000 0.06460 0.06469 -2.09901 D81 2.00466 0.00016 0.00000 0.06485 0.06475 2.06941 D82 -0.08172 0.00009 0.00000 0.06716 0.06715 -0.01457 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179031 0.001800 NO RMS Displacement 0.023933 0.001200 NO Predicted change in Energy=-9.468193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170238 0.355766 0.022800 2 6 0 -1.382330 -0.319561 -1.273412 3 6 0 -1.382424 -1.701874 -1.273457 4 6 0 -3.169966 -2.377304 0.022579 5 6 0 -2.819856 -1.716576 1.186333 6 6 0 -2.819964 -0.305085 1.186414 7 1 0 -1.738842 -2.353051 -2.059033 8 1 0 -1.738828 0.331813 -2.058777 9 1 0 -2.335649 0.235144 1.996454 10 1 0 -3.032769 -3.456019 -0.034112 11 1 0 -2.335480 -2.256837 1.996314 12 1 0 -3.033101 1.434493 -0.033787 13 6 0 -4.205361 -0.231669 -0.914525 14 6 0 -4.205337 -1.789895 -0.914516 15 1 0 -4.064157 0.161639 -1.930237 16 1 0 -5.194194 0.128532 -0.598587 17 1 0 -4.064365 -2.183197 -1.930260 18 1 0 -5.194068 -2.150134 -0.598312 19 6 0 0.426935 -1.010845 -0.108896 20 1 0 1.449251 -1.010786 -0.517303 21 1 0 0.458229 -1.010941 0.987710 22 8 0 -0.275348 0.138751 -0.569725 23 8 0 -0.275310 -2.160328 -0.569983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309296 0.000000 3 C 3.018351 1.382313 0.000000 4 C 2.733071 3.018202 2.308944 0.000000 5 C 2.402328 3.173086 2.849034 1.383280 0.000000 6 C 1.383262 2.849166 3.173091 2.402313 1.411491 7 H 3.704135 2.208933 1.080830 2.526225 3.479382 8 H 2.526356 1.080823 2.208989 3.703986 3.986886 9 H 2.146252 3.450875 3.918290 3.378928 2.167940 10 H 3.814688 3.754621 2.708622 1.088881 2.135529 11 H 3.378946 3.918244 3.450754 2.146278 1.087461 12 H 1.088880 2.708952 3.754772 3.814670 3.385765 13 C 1.514971 2.847109 3.203015 2.560070 2.922016 14 C 2.560050 3.203133 2.847003 1.514989 2.517638 15 H 2.156648 2.802708 3.331026 3.325553 3.845645 16 H 2.129356 3.896984 4.281988 3.280634 3.496833 17 H 3.325694 3.331351 2.802832 2.156666 3.388170 18 H 3.280428 4.282068 3.896843 2.129343 3.001636 19 C 3.850276 2.259958 2.259979 3.849960 3.566136 20 H 4.847561 3.011202 3.011271 4.847268 4.650353 21 H 3.995587 2.996387 2.996376 3.995276 3.359050 22 O 2.962865 1.389472 2.260256 3.880743 3.605620 23 O 3.881074 2.260250 1.389518 2.962641 3.123504 6 7 8 9 10 6 C 0.000000 7 H 3.986969 0.000000 8 H 3.479333 2.684864 0.000000 9 H 1.087462 4.847877 4.100054 0.000000 10 H 3.385758 2.644067 4.485668 4.270113 0.000000 11 H 2.167948 4.100131 4.847769 2.491982 2.459040 12 H 2.135521 4.485780 2.644169 2.459015 4.890512 13 C 2.517669 3.448751 2.776799 3.491065 3.542109 14 C 2.921956 2.776809 3.448862 4.008773 2.219459 15 H 3.388121 3.427441 2.335089 4.290926 4.212660 16 H 3.001869 4.497846 3.756732 3.862238 4.223671 17 H 3.845711 2.335272 3.427815 4.925030 2.505922 18 H 3.496545 3.756790 4.497967 4.537943 2.587445 19 C 3.566269 3.208605 3.208628 3.690102 4.237218 20 H 4.650469 3.787155 3.787157 4.711346 5.128463 21 H 3.359206 3.988862 3.988876 3.221187 4.382875 22 O 3.123473 3.250989 2.096741 3.292325 4.562085 23 O 3.605846 2.096745 3.251024 4.070612 3.093469 11 12 13 14 15 11 H 0.000000 12 H 4.270118 0.000000 13 C 4.008833 2.219457 0.000000 14 C 3.491036 3.542104 1.558226 0.000000 15 H 4.924953 2.505944 1.098318 2.204565 0.000000 16 H 4.538253 2.587442 1.098796 2.181286 1.746818 17 H 4.290974 4.212813 2.204554 1.098315 2.344836 18 H 3.861994 4.223508 2.181294 1.098793 2.897416 19 C 3.689897 4.237590 4.765954 4.765909 4.986172 20 H 4.711167 5.128806 5.721839 5.721814 5.811078 21 H 3.220924 4.383262 5.096551 5.096478 5.508297 22 O 4.070324 3.093764 3.962461 4.391283 4.025741 23 O 3.292339 4.562418 4.391325 3.962454 4.647278 16 17 18 19 20 16 H 0.000000 17 H 2.897233 0.000000 18 H 2.278666 1.746828 0.000000 19 C 5.756307 4.986337 5.756143 0.000000 20 H 6.740921 5.811278 6.740798 1.100875 0.000000 21 H 5.980353 5.508411 5.980108 1.097052 1.801995 22 O 4.918941 4.647488 5.425276 1.423775 2.073264 23 O 5.425414 4.025894 4.918851 1.423749 2.073242 21 22 23 21 H 0.000000 22 O 2.070152 0.000000 23 O 2.070163 2.299079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.092187 -1.366561 0.293604 2 6 0 -0.753199 -0.691100 -0.919306 3 6 0 -0.753152 0.691213 -0.919135 4 6 0 1.091816 1.366510 0.293831 5 6 0 0.795362 0.705584 1.472286 6 6 0 0.795519 -0.705907 1.472136 7 1 0 -0.433087 1.342528 -1.720098 8 1 0 -0.433001 -1.342336 -1.720270 9 1 0 0.348807 -1.246284 2.303409 10 1 0 0.952132 2.445228 0.243651 11 1 0 0.348550 1.245698 2.303675 12 1 0 0.952639 -2.445284 0.243181 13 6 0 2.083303 -0.778936 -0.690024 14 6 0 2.083229 0.779290 -0.689766 15 1 0 1.895769 -1.172090 -1.698272 16 1 0 3.085573 -1.139147 -0.419735 17 1 0 1.895899 1.172746 -1.697930 18 1 0 3.085385 1.139519 -0.419092 19 6 0 -2.507288 -0.000073 0.326913 20 1 0 -3.547226 -0.000108 -0.034273 21 1 0 -2.488356 -0.000151 1.423802 22 8 0 -1.826796 -1.149567 -0.165761 23 8 0 -1.826922 1.149512 -0.165650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294462 1.0021127 0.9342584 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8461823940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000119 -0.002196 -0.000037 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277430 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 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 -0.000049506 0.000025335 0.000087781 2 6 0.000084617 -0.000200710 -0.000082448 3 6 0.000101871 0.000199615 -0.000094889 4 6 -0.000057539 -0.000021796 0.000093621 5 6 -0.000113301 -0.000067864 -0.000101366 6 6 -0.000114678 0.000066032 -0.000096873 7 1 -0.000049497 -0.000072326 0.000106153 8 1 -0.000048437 0.000072138 0.000104008 9 1 0.000005273 0.000016203 -0.000026664 10 1 0.000003568 0.000012977 -0.000035065 11 1 0.000006998 -0.000015589 -0.000027322 12 1 0.000001359 -0.000012479 -0.000033700 13 6 0.000066202 -0.000081206 -0.000035898 14 6 0.000072772 0.000078922 -0.000036503 15 1 -0.000024719 -0.000015666 0.000010037 16 1 0.000042244 -0.000015052 0.000016337 17 1 -0.000024603 0.000015305 0.000009495 18 1 0.000041580 0.000015294 0.000016464 19 6 0.000011102 0.000003257 0.000306063 20 1 -0.000007952 0.000000217 -0.000180928 21 1 0.000162676 -0.000000096 -0.000376401 22 8 -0.000047432 -0.000159740 0.000188311 23 8 -0.000062599 0.000157228 0.000189785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376401 RMS 0.000099829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371211 RMS 0.000069617 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00083 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05472 0.07200 0.07202 0.07504 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09514 0.10052 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.18999 Eigenvalues --- 0.23519 0.25513 0.25891 0.26095 0.28657 Eigenvalues --- 0.29782 0.29951 0.30414 0.31511 0.31904 Eigenvalues --- 0.32073 0.32720 0.33949 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37481 0.38795 0.39112 Eigenvalues --- 0.41531 0.41722 0.43834 Eigenvectors required to have negative eigenvalues: R1 R8 D32 D30 D48 1 -0.56177 -0.56177 0.17447 -0.17444 -0.15281 D36 R5 D14 D53 D58 1 0.15275 0.12459 0.11764 -0.11762 0.11191 RFO step: Lambda0=2.261910935D-07 Lambda=-1.57008958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03958781 RMS(Int)= 0.00177488 Iteration 2 RMS(Cart)= 0.00214034 RMS(Int)= 0.00050341 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36394 0.00002 0.00000 -0.00671 -0.00675 4.35719 R2 2.61399 -0.00015 0.00000 0.00020 0.00012 2.61411 R3 2.05769 -0.00001 0.00000 0.00010 0.00010 2.05778 R4 2.86288 -0.00005 0.00000 0.00001 0.00013 2.86301 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61218 R6 2.04246 -0.00002 0.00000 0.00063 0.00063 2.04309 R7 2.62572 0.00005 0.00000 0.00049 0.00054 2.62626 R8 4.36327 0.00002 0.00000 0.00054 0.00050 4.36377 R9 2.04247 -0.00002 0.00000 0.00048 0.00048 2.04295 R10 2.62581 0.00005 0.00000 -0.00042 -0.00040 2.62541 R11 2.61402 -0.00015 0.00000 -0.00020 -0.00028 2.61374 R12 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R13 2.86291 -0.00005 0.00000 -0.00029 -0.00018 2.86274 R14 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R15 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R16 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R17 2.94462 -0.00011 0.00000 -0.00089 -0.00060 2.94402 R18 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R19 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R20 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07562 R21 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07627 R22 2.08035 0.00006 0.00000 0.00403 0.00403 2.08439 R23 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R24 2.69054 -0.00012 0.00000 -0.00299 -0.00307 2.68748 R25 2.69050 -0.00011 0.00000 -0.00247 -0.00256 2.68793 A1 1.70763 0.00006 0.00000 -0.00213 -0.00201 1.70562 A2 1.73456 0.00000 0.00000 0.00164 0.00167 1.73623 A3 1.63917 -0.00007 0.00000 0.00300 0.00283 1.64200 A4 2.07730 0.00002 0.00000 -0.00020 -0.00030 2.07699 A5 2.10393 -0.00002 0.00000 0.00023 0.00019 2.10412 A6 2.02421 0.00000 0.00000 -0.00102 -0.00088 2.02333 A7 1.86754 0.00000 0.00000 0.00101 0.00103 1.86857 A8 1.54704 -0.00014 0.00000 0.00022 0.00011 1.54715 A9 1.80914 0.00017 0.00000 -0.00675 -0.00621 1.80292 A10 2.21757 0.00008 0.00000 0.00020 0.00045 2.21802 A11 1.90701 -0.00006 0.00000 -0.00103 -0.00192 1.90510 A12 2.01750 -0.00004 0.00000 0.00373 0.00421 2.02170 A13 1.86770 0.00000 0.00000 -0.00081 -0.00079 1.86692 A14 2.21746 0.00009 0.00000 0.00151 0.00175 2.21920 A15 1.90696 -0.00005 0.00000 -0.00043 -0.00134 1.90561 A16 1.54723 -0.00014 0.00000 -0.00217 -0.00228 1.54496 A17 1.80919 0.00017 0.00000 -0.00702 -0.00649 1.80271 A18 2.01743 -0.00004 0.00000 0.00444 0.00491 2.02234 A19 1.70778 0.00006 0.00000 -0.00383 -0.00370 1.70408 A20 1.73455 0.00000 0.00000 0.00174 0.00177 1.73632 A21 1.63932 -0.00007 0.00000 0.00139 0.00122 1.64054 A22 2.07728 0.00002 0.00000 0.00002 -0.00009 2.07719 A23 2.10384 -0.00002 0.00000 0.00116 0.00112 2.10496 A24 2.02419 0.00000 0.00000 -0.00081 -0.00066 2.02353 A25 2.06881 0.00000 0.00000 0.00007 0.00015 2.06896 A26 2.09678 -0.00003 0.00000 0.00029 0.00025 2.09703 A27 2.09071 0.00002 0.00000 0.00041 0.00035 2.09106 A28 2.06885 0.00000 0.00000 -0.00040 -0.00032 2.06854 A29 2.09676 -0.00003 0.00000 0.00050 0.00046 2.09722 A30 2.09069 0.00002 0.00000 0.00054 0.00048 2.09117 A31 1.96897 0.00001 0.00000 0.00002 -0.00003 1.96894 A32 1.92354 0.00002 0.00000 -0.00017 -0.00016 1.92338 A33 1.88586 -0.00003 0.00000 -0.00013 -0.00011 1.88575 A34 1.93703 -0.00001 0.00000 -0.00012 -0.00008 1.93695 A35 1.90480 0.00000 0.00000 0.00038 0.00037 1.90516 A36 1.83818 0.00001 0.00000 0.00004 0.00003 1.83822 A37 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A38 1.92355 0.00002 0.00000 -0.00025 -0.00023 1.92332 A39 1.88582 -0.00003 0.00000 0.00021 0.00022 1.88604 A40 1.93702 -0.00001 0.00000 0.00000 0.00004 1.93706 A41 1.90481 0.00000 0.00000 0.00025 0.00024 1.90505 A42 1.83821 0.00001 0.00000 -0.00021 -0.00022 1.83799 A43 1.92234 0.00000 0.00000 -0.00066 -0.00070 1.92164 A44 1.91552 -0.00001 0.00000 0.00209 0.00273 1.91825 A45 1.91552 -0.00001 0.00000 0.00208 0.00272 1.91824 A46 1.91524 0.00006 0.00000 -0.00175 -0.00103 1.91421 A47 1.91529 0.00006 0.00000 -0.00225 -0.00154 1.91375 A48 1.87945 -0.00010 0.00000 0.00052 -0.00221 1.87724 A49 1.86561 0.00010 0.00000 0.00172 -0.00172 1.86389 A50 1.86562 0.00011 0.00000 0.00163 -0.00187 1.86375 D1 0.99279 -0.00003 0.00000 0.00059 0.00043 0.99322 D2 -3.04693 0.00001 0.00000 0.00110 0.00117 -3.04576 D3 -1.02174 -0.00005 0.00000 0.00440 0.00497 -1.01677 D4 3.10938 0.00000 0.00000 0.00022 0.00000 3.10937 D5 -0.93035 0.00004 0.00000 0.00074 0.00073 -0.92962 D6 1.09484 -0.00001 0.00000 0.00403 0.00454 1.09937 D7 -1.12914 -0.00001 0.00000 0.00010 0.00000 -1.12915 D8 1.11432 0.00003 0.00000 0.00061 0.00073 1.11505 D9 3.13950 -0.00002 0.00000 0.00391 0.00454 -3.13914 D10 -1.14724 0.00004 0.00000 -0.00213 -0.00199 -1.14923 D11 1.74689 0.00003 0.00000 0.00082 0.00091 1.74781 D12 -2.98582 0.00000 0.00000 -0.00270 -0.00264 -2.98846 D13 -0.09168 -0.00001 0.00000 0.00025 0.00026 -0.09142 D14 0.58560 0.00000 0.00000 0.00015 0.00016 0.58576 D15 -2.80345 -0.00002 0.00000 0.00310 0.00306 -2.80039 D16 1.21662 0.00002 0.00000 -0.00210 -0.00204 1.21459 D17 -0.95928 0.00002 0.00000 -0.00182 -0.00178 -0.96106 D18 -2.95924 0.00001 0.00000 -0.00170 -0.00167 -2.96091 D19 -0.55469 0.00000 0.00000 -0.00148 -0.00145 -0.55614 D20 -2.73059 -0.00001 0.00000 -0.00119 -0.00119 -2.73178 D21 1.55264 -0.00001 0.00000 -0.00108 -0.00109 1.55155 D22 3.00427 -0.00001 0.00000 0.00111 0.00114 3.00541 D23 0.82837 -0.00002 0.00000 0.00139 0.00140 0.82977 D24 -1.17159 -0.00002 0.00000 0.00151 0.00151 -1.17009 D25 -0.00007 0.00000 0.00000 0.00107 0.00107 0.00100 D26 1.77219 -0.00014 0.00000 -0.00180 -0.00181 1.77037 D27 -1.94826 -0.00017 0.00000 0.00981 0.00959 -1.93868 D28 -1.77200 0.00014 0.00000 -0.00016 -0.00014 -1.77214 D29 0.00026 0.00000 0.00000 -0.00303 -0.00302 -0.00276 D30 2.56300 -0.00003 0.00000 0.00858 0.00838 2.57137 D31 1.94799 0.00018 0.00000 -0.00672 -0.00650 1.94150 D32 -2.56293 0.00003 0.00000 -0.00959 -0.00938 -2.57232 D33 -0.00020 0.00000 0.00000 0.00201 0.00202 0.00182 D34 1.97741 0.00013 0.00000 0.08239 0.08222 2.05963 D35 -0.00891 0.00006 0.00000 0.08497 0.08487 0.07596 D36 -2.64559 0.00005 0.00000 0.08032 0.08041 -2.56518 D37 -0.99267 0.00003 0.00000 -0.00242 -0.00226 -0.99493 D38 -3.10928 0.00000 0.00000 -0.00183 -0.00160 -3.11087 D39 1.12923 0.00001 0.00000 -0.00158 -0.00147 1.12776 D40 3.04707 -0.00001 0.00000 -0.00305 -0.00311 3.04396 D41 0.93047 -0.00004 0.00000 -0.00246 -0.00245 0.92802 D42 -1.11421 -0.00003 0.00000 -0.00221 -0.00233 -1.11654 D43 1.02190 0.00005 0.00000 -0.00643 -0.00701 1.01489 D44 -1.09471 0.00002 0.00000 -0.00584 -0.00635 -1.10106 D45 -3.13938 0.00003 0.00000 -0.00559 -0.00623 3.13757 D46 0.00922 -0.00007 0.00000 -0.08815 -0.08804 -0.07882 D47 -1.97729 -0.00013 0.00000 -0.08361 -0.08344 -2.06073 D48 2.64548 -0.00005 0.00000 -0.07888 -0.07895 2.56653 D49 1.14728 -0.00004 0.00000 0.00169 0.00154 1.14882 D50 -1.74681 -0.00003 0.00000 -0.00184 -0.00193 -1.74874 D51 2.98593 0.00000 0.00000 0.00140 0.00134 2.98727 D52 0.09184 0.00001 0.00000 -0.00212 -0.00213 0.08971 D53 -0.58581 0.00000 0.00000 0.00214 0.00213 -0.58368 D54 2.80328 0.00002 0.00000 -0.00138 -0.00134 2.80195 D55 -1.21647 -0.00003 0.00000 0.00020 0.00014 -1.21633 D56 0.95943 -0.00002 0.00000 0.00001 -0.00002 0.95940 D57 2.95939 -0.00001 0.00000 -0.00025 -0.00028 2.95911 D58 0.55510 0.00000 0.00000 -0.00323 -0.00326 0.55184 D59 2.73099 0.00001 0.00000 -0.00341 -0.00342 2.72757 D60 -1.55223 0.00001 0.00000 -0.00368 -0.00367 -1.55590 D61 -3.00417 0.00001 0.00000 -0.00233 -0.00237 -3.00654 D62 -0.82828 0.00002 0.00000 -0.00252 -0.00252 -0.83081 D63 1.17169 0.00002 0.00000 -0.00278 -0.00278 1.16890 D64 0.00006 0.00000 0.00000 -0.00060 -0.00060 -0.00054 D65 -2.89495 0.00002 0.00000 -0.00354 -0.00349 -2.89844 D66 2.89504 -0.00002 0.00000 0.00289 0.00284 2.89788 D67 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D68 -0.00024 0.00000 0.00000 0.00277 0.00277 0.00253 D69 -2.16875 -0.00003 0.00000 0.00309 0.00308 -2.16567 D70 2.09621 -0.00002 0.00000 0.00320 0.00318 2.09939 D71 2.16827 0.00003 0.00000 0.00245 0.00247 2.17074 D72 -0.00024 0.00000 0.00000 0.00278 0.00278 0.00254 D73 -2.01846 0.00000 0.00000 0.00288 0.00288 -2.01558 D74 -2.09672 0.00002 0.00000 0.00266 0.00268 -2.09404 D75 2.01795 0.00000 0.00000 0.00298 0.00299 2.02094 D76 -0.00027 0.00000 0.00000 0.00309 0.00309 0.00282 D77 2.09889 -0.00019 0.00000 -0.13391 -0.13429 1.96460 D78 -2.06956 -0.00016 0.00000 -0.13450 -0.13407 -2.20363 D79 0.01445 -0.00010 0.00000 -0.13790 -0.13781 -0.12336 D80 -2.09901 0.00019 0.00000 0.13509 0.13547 -1.96353 D81 2.06941 0.00016 0.00000 0.13602 0.13559 2.20500 D82 -0.01457 0.00011 0.00000 0.13910 0.13900 0.12444 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302002 0.001800 NO RMS Displacement 0.039473 0.001200 NO Predicted change in Energy=-9.049401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.183805 0.355082 0.024962 2 6 0 -1.378997 -0.319745 -1.241391 3 6 0 -1.377755 -1.702049 -1.241418 4 6 0 -3.186255 -2.377551 0.025657 5 6 0 -2.849677 -1.716875 1.193252 6 6 0 -2.848673 -0.305579 1.193209 7 1 0 -1.722547 -2.355228 -2.030858 8 1 0 -1.723108 0.331871 -2.032521 9 1 0 -2.376750 0.234711 2.010241 10 1 0 -3.050336 -3.456594 -0.028606 11 1 0 -2.378463 -2.257685 2.010366 12 1 0 -3.047426 1.434084 -0.029146 13 6 0 -4.207608 -0.231705 -0.925222 14 6 0 -4.207581 -1.789616 -0.926254 15 1 0 -4.053857 0.162206 -1.938911 16 1 0 -5.199982 0.128634 -0.621146 17 1 0 -4.051244 -2.182306 -1.940044 18 1 0 -5.200862 -2.150280 -0.625435 19 6 0 0.463616 -1.009731 -0.134732 20 1 0 1.435668 -1.009982 -0.656025 21 1 0 0.618042 -1.009229 0.950040 22 8 0 -0.287877 0.137211 -0.511954 23 8 0 -0.287695 -2.157607 -0.510381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305726 0.000000 3 C 3.016176 1.382304 0.000000 4 C 2.732635 3.017641 2.309210 0.000000 5 C 2.401988 3.168968 2.845064 1.383133 0.000000 6 C 1.383325 2.843840 3.168775 2.402126 1.411296 7 H 3.702358 2.210085 1.081083 2.524320 3.474594 8 H 2.523373 1.081158 2.209512 3.703764 3.983984 9 H 2.146429 3.446163 3.914372 3.379021 2.167906 10 H 3.814388 3.755534 2.710510 1.088922 2.135374 11 H 3.378898 3.915158 3.447353 2.146151 1.087287 12 H 1.088932 2.707233 3.754029 3.814556 3.385543 13 C 1.515038 2.847587 3.204677 2.559685 2.921923 14 C 2.559816 3.203235 2.848668 1.514896 2.518233 15 H 2.156615 2.806008 3.335185 3.326053 3.845963 16 H 2.129250 3.896880 4.283171 3.279393 3.495980 17 H 3.324460 3.331388 2.804686 2.156458 3.387910 18 H 3.281520 4.282162 3.898267 2.129370 3.003920 19 C 3.897678 2.257432 2.257145 3.901053 3.638887 20 H 4.864841 2.956590 2.955841 4.867968 4.720562 21 H 4.143809 3.043998 3.043960 4.147223 3.547532 22 O 2.953328 1.389759 2.258944 3.874745 3.592795 23 O 3.871389 2.258993 1.389309 2.955903 3.108112 6 7 8 9 10 6 C 0.000000 7 H 3.982942 0.000000 8 H 3.475424 2.687100 0.000000 9 H 1.087274 4.844197 4.096414 0.000000 10 H 3.385615 2.642923 4.486610 4.270403 0.000000 11 H 2.167846 4.095269 4.845639 2.492396 2.458903 12 H 2.135435 4.485649 2.642386 2.459146 4.890678 13 C 2.517918 3.450697 2.777853 3.490920 3.541624 14 C 2.922519 2.777672 3.449223 4.009094 2.218964 15 H 3.388431 3.432336 2.338790 4.291123 4.213315 16 H 3.001513 4.499935 3.757917 3.860840 4.222077 17 H 3.845199 2.336874 3.427806 4.924495 2.505838 18 H 3.499026 3.757112 4.498415 4.539887 2.586005 19 C 3.637377 3.191389 3.191122 3.770574 4.283253 20 H 4.719261 3.697861 3.697726 4.815887 5.148184 21 H 3.545753 4.021917 4.021840 3.411773 4.517116 22 O 3.108266 3.252322 2.099977 3.276334 4.558534 23 O 3.590381 2.099929 3.251895 4.054734 3.090576 11 12 13 14 15 11 H 0.000000 12 H 4.270395 0.000000 13 C 4.008496 2.218970 0.000000 14 C 3.491202 3.541610 1.557911 0.000000 15 H 4.925403 2.505550 1.098348 2.204249 0.000000 16 H 4.536556 2.586149 1.098688 2.181200 1.746779 17 H 4.290643 4.211586 2.204349 1.098371 2.344513 18 H 3.863278 4.223803 2.181136 1.098717 2.896279 19 C 3.773095 4.279112 4.801097 4.801542 5.003604 20 H 4.818091 5.144373 5.703047 5.703254 5.758012 21 H 3.414963 4.512675 5.235269 5.236040 5.616487 22 O 4.058099 3.087085 3.958684 4.387298 4.027336 23 O 3.276506 4.554991 4.387129 3.959024 4.648247 16 17 18 19 20 16 H 0.000000 17 H 2.898195 0.000000 18 H 2.278918 1.746667 0.000000 19 C 5.797311 5.001804 5.798961 0.000000 20 H 6.732720 5.755802 6.733851 1.103010 0.000000 21 H 6.132924 5.615240 6.135451 1.095709 1.802209 22 O 4.913327 4.645700 5.420601 1.422151 2.075431 23 O 5.419385 4.026021 4.914519 1.422392 2.075629 21 22 23 21 H 0.000000 22 O 2.066988 0.000000 23 O 2.066872 2.294818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.097803 -1.366027 0.291511 2 6 0 -0.755768 -0.691654 -0.902586 3 6 0 -0.756307 0.690649 -0.904180 4 6 0 1.101668 1.366604 0.288911 5 6 0 0.811625 0.707456 1.469782 6 6 0 0.809903 -0.703838 1.471430 7 1 0 -0.442968 1.342730 -1.707517 8 1 0 -0.443840 -1.344369 -1.706057 9 1 0 0.370693 -1.242927 2.307278 10 1 0 0.964240 2.445658 0.238854 11 1 0 0.373676 1.249465 2.304419 12 1 0 0.958825 -2.445014 0.244153 13 6 0 2.083163 -0.780899 -0.699465 14 6 0 2.083887 0.777009 -0.702317 15 1 0 1.888874 -1.175889 -1.705747 16 1 0 3.086700 -1.141439 -0.434818 17 1 0 1.887410 1.168620 -1.709518 18 1 0 3.088566 1.137467 -0.441805 19 6 0 -2.552391 0.000625 0.275928 20 1 0 -3.544475 0.000816 -0.206152 21 1 0 -2.663397 0.001455 1.365999 22 8 0 -1.817137 -1.147166 -0.129646 23 8 0 -1.816088 1.147651 -0.130752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400387 0.9974977 0.9283918 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5661453095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000630 -0.000516 0.000245 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490425487 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 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 -0.000053488 0.000038186 0.000174613 2 6 -0.000033931 0.000045598 -0.000635165 3 6 -0.000215590 -0.000040729 -0.000545166 4 6 0.000014714 -0.000064926 0.000107859 5 6 -0.000113664 -0.000178136 -0.000109270 6 6 -0.000101329 0.000197304 -0.000168101 7 1 -0.000183709 0.000021063 0.000068809 8 1 -0.000205718 -0.000014283 0.000094325 9 1 0.000139664 -0.000005626 -0.000063512 10 1 0.000023326 0.000009924 -0.000004318 11 1 0.000129329 0.000003069 -0.000060275 12 1 0.000048104 -0.000015548 -0.000019902 13 6 0.000235205 -0.000066893 -0.000068705 14 6 0.000179088 0.000078099 -0.000064486 15 1 0.000007644 -0.000020837 0.000004355 16 1 0.000003044 0.000023298 0.000033996 17 1 0.000008097 0.000022088 0.000007535 18 1 0.000008900 -0.000024548 0.000032512 19 6 0.000051386 -0.000035485 0.000166877 20 1 -0.000224144 -0.000005275 -0.000314777 21 1 -0.000089273 0.000004887 -0.000217461 22 8 0.000116629 0.000485867 0.000793375 23 8 0.000255716 -0.000457097 0.000786882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793375 RMS 0.000215193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481712 RMS 0.000107492 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00008 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02833 0.03216 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05472 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09190 0.09483 Eigenvalues --- 0.09509 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18988 Eigenvalues --- 0.23390 0.25510 0.25890 0.25956 0.28656 Eigenvalues --- 0.29607 0.29902 0.30413 0.31510 0.31903 Eigenvalues --- 0.32029 0.32719 0.33946 0.35270 0.35271 Eigenvalues --- 0.35973 0.36063 0.37397 0.38794 0.39099 Eigenvalues --- 0.41528 0.41661 0.43832 Eigenvectors required to have negative eigenvalues: R1 R8 D32 D30 D36 1 -0.56172 -0.56161 0.17491 -0.17479 0.15244 D48 R5 D53 D14 D58 1 -0.15238 0.12435 -0.11769 0.11766 0.11199 RFO step: Lambda0=4.520003368D-09 Lambda=-4.56293713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05925117 RMS(Int)= 0.03314282 Iteration 2 RMS(Cart)= 0.04494439 RMS(Int)= 0.00465312 Iteration 3 RMS(Cart)= 0.00280596 RMS(Int)= 0.00392741 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00392741 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00392741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35719 -0.00028 0.00000 0.00825 0.00781 4.36500 R2 2.61411 -0.00018 0.00000 -0.00294 -0.00339 2.61072 R3 2.05778 -0.00001 0.00000 0.00003 0.00003 2.05781 R4 2.86301 -0.00011 0.00000 -0.00197 -0.00109 2.86192 R5 2.61218 0.00021 0.00000 0.00173 0.00121 2.61339 R6 2.04309 -0.00001 0.00000 0.00066 0.00066 2.04376 R7 2.62626 0.00040 0.00000 0.00337 0.00333 2.62959 R8 4.36377 -0.00028 0.00000 -0.04929 -0.04964 4.31413 R9 2.04295 0.00000 0.00000 0.00193 0.00193 2.04488 R10 2.62541 0.00048 0.00000 0.01107 0.01164 2.63705 R11 2.61374 -0.00014 0.00000 0.00051 0.00005 2.61379 R12 2.05776 -0.00001 0.00000 0.00024 0.00024 2.05800 R13 2.86274 -0.00009 0.00000 0.00035 0.00126 2.86400 R14 2.66696 0.00020 0.00000 -0.00037 -0.00133 2.66563 R15 2.05467 0.00001 0.00000 -0.00097 -0.00097 2.05370 R16 2.05465 0.00001 0.00000 -0.00072 -0.00072 2.05393 R17 2.94402 0.00002 0.00000 -0.00047 0.00184 2.94586 R18 2.07558 -0.00001 0.00000 0.00031 0.00031 2.07588 R19 2.07622 0.00001 0.00000 0.00039 0.00039 2.07661 R20 2.07562 -0.00001 0.00000 0.00005 0.00005 2.07567 R21 2.07627 0.00001 0.00000 -0.00014 -0.00014 2.07613 R22 2.08439 -0.00005 0.00000 0.00949 0.00949 2.09388 R23 2.07059 -0.00023 0.00000 -0.00726 -0.00726 2.06333 R24 2.68748 0.00009 0.00000 -0.00281 -0.00372 2.68376 R25 2.68793 0.00004 0.00000 -0.00723 -0.00765 2.68028 A1 1.70562 -0.00004 0.00000 -0.01804 -0.01721 1.68841 A2 1.73623 -0.00001 0.00000 0.00053 0.00083 1.73707 A3 1.64200 -0.00005 0.00000 0.00058 -0.00068 1.64132 A4 2.07699 0.00001 0.00000 0.00022 -0.00058 2.07641 A5 2.10412 0.00000 0.00000 0.00638 0.00595 2.11007 A6 2.02333 0.00003 0.00000 0.00078 0.00188 2.02521 A7 1.86857 0.00001 0.00000 -0.00640 -0.00605 1.86251 A8 1.54715 -0.00002 0.00000 -0.01176 -0.01214 1.53501 A9 1.80292 -0.00020 0.00000 -0.03210 -0.02773 1.77519 A10 2.21802 -0.00001 0.00000 0.00917 0.01040 2.22842 A11 1.90510 0.00006 0.00000 -0.00281 -0.01029 1.89481 A12 2.02170 0.00005 0.00000 0.02136 0.02474 2.04645 A13 1.86692 0.00001 0.00000 0.00840 0.00858 1.87550 A14 2.21920 -0.00002 0.00000 -0.00145 -0.00004 2.21917 A15 1.90561 0.00004 0.00000 -0.00794 -0.01476 1.89085 A16 1.54496 -0.00001 0.00000 0.00778 0.00726 1.55221 A17 1.80271 -0.00018 0.00000 -0.02920 -0.02456 1.77815 A18 2.02234 0.00006 0.00000 0.01561 0.01929 2.04164 A19 1.70408 -0.00004 0.00000 -0.00484 -0.00402 1.70006 A20 1.73632 0.00001 0.00000 0.00093 0.00120 1.73753 A21 1.64054 -0.00005 0.00000 0.01175 0.01051 1.65105 A22 2.07719 0.00001 0.00000 -0.00177 -0.00246 2.07472 A23 2.10496 -0.00001 0.00000 -0.00004 -0.00042 2.10454 A24 2.02353 0.00004 0.00000 -0.00132 -0.00021 2.02331 A25 2.06896 0.00001 0.00000 -0.00190 -0.00129 2.06768 A26 2.09703 -0.00003 0.00000 0.00064 0.00034 2.09737 A27 2.09106 0.00001 0.00000 -0.00005 -0.00046 2.09059 A28 2.06854 0.00002 0.00000 0.00172 0.00237 2.07091 A29 2.09722 -0.00003 0.00000 -0.00080 -0.00110 2.09612 A30 2.09117 0.00000 0.00000 -0.00102 -0.00144 2.08973 A31 1.96894 0.00004 0.00000 -0.00009 -0.00043 1.96851 A32 1.92338 0.00000 0.00000 -0.00114 -0.00105 1.92234 A33 1.88575 -0.00004 0.00000 0.00163 0.00174 1.88749 A34 1.93695 -0.00001 0.00000 0.00027 0.00054 1.93748 A35 1.90516 -0.00001 0.00000 0.00025 0.00018 1.90534 A36 1.83822 0.00002 0.00000 -0.00091 -0.00096 1.83726 A37 1.96893 0.00003 0.00000 -0.00021 -0.00051 1.96842 A38 1.92332 0.00000 0.00000 -0.00109 -0.00099 1.92232 A39 1.88604 -0.00004 0.00000 -0.00019 -0.00011 1.88594 A40 1.93706 -0.00001 0.00000 -0.00064 -0.00038 1.93668 A41 1.90505 0.00000 0.00000 0.00137 0.00129 1.90634 A42 1.83799 0.00001 0.00000 0.00089 0.00084 1.83883 A43 1.92164 0.00023 0.00000 0.00800 0.00769 1.92933 A44 1.91825 -0.00018 0.00000 0.00554 0.01012 1.92838 A45 1.91824 -0.00018 0.00000 0.00562 0.01017 1.92841 A46 1.91421 -0.00014 0.00000 -0.00812 -0.00201 1.91220 A47 1.91375 -0.00014 0.00000 -0.00383 0.00226 1.91601 A48 1.87724 0.00041 0.00000 -0.00763 -0.02937 1.84787 A49 1.86389 -0.00027 0.00000 -0.01970 -0.04657 1.81732 A50 1.86375 -0.00028 0.00000 -0.01833 -0.04396 1.81978 D1 0.99322 0.00000 0.00000 0.01114 0.00992 1.00315 D2 -3.04576 -0.00002 0.00000 0.01516 0.01532 -3.03044 D3 -1.01677 0.00002 0.00000 0.03133 0.03572 -0.98105 D4 3.10937 -0.00001 0.00000 0.00649 0.00484 3.11421 D5 -0.92962 -0.00002 0.00000 0.01051 0.01024 -0.91938 D6 1.09937 0.00001 0.00000 0.02669 0.03064 1.13001 D7 -1.12915 0.00002 0.00000 0.00751 0.00676 -1.12239 D8 1.11505 0.00000 0.00000 0.01153 0.01216 1.12721 D9 -3.13914 0.00003 0.00000 0.02771 0.03256 -3.10659 D10 -1.14923 -0.00001 0.00000 -0.00520 -0.00401 -1.15324 D11 1.74781 -0.00006 0.00000 -0.00579 -0.00501 1.74280 D12 -2.98846 0.00002 0.00000 0.00516 0.00563 -2.98283 D13 -0.09142 -0.00002 0.00000 0.00457 0.00464 -0.08678 D14 0.58576 -0.00010 0.00000 -0.01421 -0.01419 0.57157 D15 -2.80039 -0.00014 0.00000 -0.01480 -0.01519 -2.81558 D16 1.21459 0.00001 0.00000 0.00084 0.00116 1.21575 D17 -0.96106 -0.00001 0.00000 0.00143 0.00158 -0.95948 D18 -2.96091 0.00000 0.00000 0.00221 0.00231 -2.95860 D19 -0.55614 0.00008 0.00000 0.02049 0.02075 -0.53539 D20 -2.73178 0.00007 0.00000 0.02108 0.02116 -2.71062 D21 1.55155 0.00007 0.00000 0.02186 0.02189 1.57344 D22 3.00541 -0.00002 0.00000 0.00187 0.00210 3.00751 D23 0.82977 -0.00004 0.00000 0.00247 0.00251 0.83228 D24 -1.17009 -0.00003 0.00000 0.00325 0.00324 -1.16685 D25 0.00100 0.00000 0.00000 -0.00722 -0.00723 -0.00623 D26 1.77037 -0.00001 0.00000 0.00953 0.00970 1.78007 D27 -1.93868 0.00018 0.00000 0.02605 0.02366 -1.91502 D28 -1.77214 0.00003 0.00000 0.00956 0.00934 -1.76280 D29 -0.00276 0.00002 0.00000 0.02631 0.02626 0.02350 D30 2.57137 0.00021 0.00000 0.04283 0.04022 2.61159 D31 1.94150 -0.00020 0.00000 -0.04877 -0.04654 1.89496 D32 -2.57232 -0.00021 0.00000 -0.03202 -0.02961 -2.60193 D33 0.00182 -0.00002 0.00000 -0.01550 -0.01565 -0.01383 D34 2.05963 0.00002 0.00000 0.22525 0.22160 2.28123 D35 0.07596 0.00009 0.00000 0.24917 0.24528 0.32124 D36 -2.56518 -0.00009 0.00000 0.20149 0.19975 -2.36543 D37 -0.99493 0.00000 0.00000 0.00128 0.00251 -0.99242 D38 -3.11087 0.00000 0.00000 0.00423 0.00589 -3.10498 D39 1.12776 -0.00002 0.00000 0.00280 0.00352 1.13128 D40 3.04396 0.00002 0.00000 -0.00182 -0.00209 3.04188 D41 0.92802 0.00002 0.00000 0.00113 0.00129 0.92931 D42 -1.11654 0.00000 0.00000 -0.00030 -0.00108 -1.11762 D43 1.01489 -0.00002 0.00000 -0.01730 -0.02150 0.99338 D44 -1.10106 -0.00002 0.00000 -0.01436 -0.01813 -1.11919 D45 3.13757 -0.00005 0.00000 -0.01578 -0.02050 3.11707 D46 -0.07882 -0.00005 0.00000 -0.22477 -0.22121 -0.30003 D47 -2.06073 0.00000 0.00000 -0.21697 -0.21367 -2.27440 D48 2.56653 0.00009 0.00000 -0.21543 -0.21443 2.35210 D49 1.14882 0.00000 0.00000 0.00749 0.00638 1.15520 D50 -1.74874 0.00005 0.00000 0.01354 0.01282 -1.73592 D51 2.98727 -0.00001 0.00000 0.00510 0.00464 2.99191 D52 0.08971 0.00003 0.00000 0.01115 0.01108 0.10079 D53 -0.58368 0.00009 0.00000 -0.00342 -0.00347 -0.58715 D54 2.80195 0.00013 0.00000 0.00263 0.00297 2.80492 D55 -1.21633 0.00000 0.00000 0.00883 0.00847 -1.20786 D56 0.95940 0.00001 0.00000 0.00700 0.00684 0.96624 D57 2.95911 0.00001 0.00000 0.00738 0.00725 2.96637 D58 0.55184 -0.00008 0.00000 0.01038 0.01015 0.56199 D59 2.72757 -0.00007 0.00000 0.00855 0.00851 2.73609 D60 -1.55590 -0.00007 0.00000 0.00892 0.00893 -1.54697 D61 -3.00654 0.00001 0.00000 0.00199 0.00174 -3.00480 D62 -0.83081 0.00002 0.00000 0.00016 0.00010 -0.83071 D63 1.16890 0.00002 0.00000 0.00053 0.00052 1.16942 D64 -0.00054 0.00001 0.00000 0.00589 0.00589 0.00535 D65 -2.89844 0.00005 0.00000 0.00645 0.00683 -2.89162 D66 2.89788 -0.00004 0.00000 -0.00004 -0.00041 2.89746 D67 -0.00003 0.00000 0.00000 0.00052 0.00053 0.00050 D68 0.00253 0.00000 0.00000 -0.01761 -0.01760 -0.01506 D69 -2.16567 -0.00002 0.00000 -0.01553 -0.01561 -2.18128 D70 2.09939 -0.00003 0.00000 -0.01705 -0.01718 2.08221 D71 2.17074 0.00002 0.00000 -0.01898 -0.01889 2.15186 D72 0.00254 0.00000 0.00000 -0.01690 -0.01690 -0.01436 D73 -2.01558 -0.00001 0.00000 -0.01842 -0.01847 -2.03405 D74 -2.09404 0.00003 0.00000 -0.01979 -0.01964 -2.11368 D75 2.02094 0.00001 0.00000 -0.01770 -0.01766 2.00329 D76 0.00282 0.00000 0.00000 -0.01923 -0.01922 -0.01640 D77 1.96460 -0.00022 0.00000 -0.37937 -0.38215 1.58246 D78 -2.20363 -0.00015 0.00000 -0.37111 -0.36735 -2.57098 D79 -0.12336 -0.00015 0.00000 -0.38476 -0.38253 -0.50589 D80 -1.96353 0.00021 0.00000 0.37024 0.37307 -1.59046 D81 2.20500 0.00013 0.00000 0.35920 0.35541 2.56042 D82 0.12444 0.00014 0.00000 0.37558 0.37342 0.49786 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.688747 0.001800 NO RMS Displacement 0.101248 0.001200 NO Predicted change in Energy=-4.903897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.222755 0.358542 0.034257 2 6 0 -1.359982 -0.319370 -1.151477 3 6 0 -1.369634 -1.702282 -1.150793 4 6 0 -3.205402 -2.373803 0.028542 5 6 0 -2.911141 -1.713465 1.207731 6 6 0 -2.917307 -0.302886 1.208072 7 1 0 -1.675263 -2.354034 -1.958730 8 1 0 -1.672910 0.343496 -1.946680 9 1 0 -2.469788 0.237923 2.037882 10 1 0 -3.065899 -3.452838 -0.018847 11 1 0 -2.459592 -2.251502 2.037004 12 1 0 -3.084547 1.437584 -0.014444 13 6 0 -4.202035 -0.231704 -0.958828 14 6 0 -4.201058 -1.790579 -0.954034 15 1 0 -4.001570 0.159172 -1.965682 16 1 0 -5.208004 0.129263 -0.703282 17 1 0 -4.014525 -2.186544 -1.961454 18 1 0 -5.201648 -2.152124 -0.679962 19 6 0 0.518494 -1.017461 -0.201850 20 1 0 1.292480 -1.014371 -0.994741 21 1 0 0.982511 -1.019630 0.786509 22 8 0 -0.326709 0.116857 -0.327837 23 8 0 -0.326887 -2.148206 -0.337675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309860 0.000000 3 C 3.014199 1.382945 0.000000 4 C 2.732406 3.003117 2.282940 0.000000 5 C 2.401533 3.148882 2.817624 1.383158 0.000000 6 C 1.381531 2.827190 3.149261 2.400623 1.410593 7 H 3.704700 2.211542 1.082106 2.508180 3.458931 8 H 2.515225 1.081510 2.215991 3.692391 3.964167 9 H 2.143834 3.422609 3.891321 3.376343 2.166070 10 H 3.814976 3.743211 2.687576 1.089047 2.133978 11 H 3.377239 3.886989 3.413458 2.145952 1.086771 12 H 1.088947 2.711799 3.753794 3.813545 3.384213 13 C 1.514462 2.849924 3.197178 2.560618 2.925065 14 C 2.559788 3.205487 2.839625 1.515564 2.518543 15 H 2.155471 2.805338 3.325078 3.320659 3.842702 16 H 2.130198 3.899926 4.276436 3.288057 3.510441 17 H 3.329748 3.344996 2.808403 2.156346 3.388952 18 H 3.275602 4.282489 3.886949 2.129816 3.000372 19 C 3.993254 2.217610 2.221373 3.969905 3.772763 20 H 4.830225 2.746479 2.753983 4.808961 4.796878 21 H 4.488820 3.119844 3.122777 4.466197 3.977356 22 O 2.928584 1.391520 2.252602 3.823253 3.519565 23 O 3.848139 2.252598 1.395468 2.910474 3.042309 6 7 8 9 10 6 C 0.000000 7 H 3.972218 0.000000 8 H 3.452361 2.697558 0.000000 9 H 1.086891 4.829330 4.064837 0.000000 10 H 3.383727 2.627620 4.479856 4.266990 0.000000 11 H 2.166502 4.073276 4.818985 2.489446 2.457100 12 H 2.133484 4.488062 2.631214 2.455435 4.890460 13 C 2.520129 3.447995 2.775461 3.493065 3.542609 14 C 2.921635 2.776064 3.454150 4.007952 2.219519 15 H 3.385534 3.424611 2.336021 4.287317 4.208595 16 H 3.014518 4.497018 3.753508 3.876031 4.229481 17 H 3.846811 2.345252 3.447387 4.925337 2.505417 18 H 3.493218 3.756515 4.503852 4.534541 2.586572 19 C 3.781960 3.112174 3.114303 3.939825 4.337329 20 H 4.804258 3.395802 3.397576 4.991964 5.088610 21 H 3.987482 4.047313 4.047184 3.881461 4.791526 22 O 3.040789 3.253262 2.117611 3.194381 4.510140 23 O 3.536214 2.118562 3.257185 3.991103 3.050558 11 12 13 14 15 11 H 0.000000 12 H 4.267126 0.000000 13 C 4.011321 2.219721 0.000000 14 C 3.491627 3.542663 1.558883 0.000000 15 H 4.920420 2.506511 1.098511 2.205620 0.000000 16 H 4.553127 2.587522 1.098896 2.182341 1.746433 17 H 4.290653 4.217821 2.204954 1.098398 2.345756 18 H 3.861431 4.220312 2.182889 1.098641 2.904368 19 C 3.924834 4.363974 4.844979 4.841246 4.992650 20 H 4.979961 5.111891 5.550095 5.548253 5.508802 21 H 3.863848 4.818754 5.526893 5.522068 5.814224 22 O 3.968726 3.073793 3.941801 4.363601 4.023547 23 O 3.193462 4.535092 4.367560 3.939161 4.634404 16 17 18 19 20 16 H 0.000000 17 H 2.893156 0.000000 18 H 2.281515 1.747189 0.000000 19 C 5.861671 5.001122 5.851160 0.000000 20 H 6.606749 5.520219 6.600550 1.108034 0.000000 21 H 6.470078 5.820941 6.455765 1.091866 1.808027 22 O 4.895727 4.644819 5.388627 1.420183 2.084757 23 O 5.398688 4.029491 4.886765 1.418345 2.083187 21 22 23 21 H 0.000000 22 O 2.060929 0.000000 23 O 2.062037 2.265084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.124019 -1.368092 0.271094 2 6 0 -0.766266 -0.687493 -0.868668 3 6 0 -0.761753 0.695391 -0.856424 4 6 0 1.096370 1.364115 0.289003 5 6 0 0.829926 0.692718 1.468561 6 6 0 0.841352 -0.717779 1.456767 7 1 0 -0.475950 1.355118 -1.665145 8 1 0 -0.467997 -1.342406 -1.676002 9 1 0 0.413749 -1.267306 2.291337 10 1 0 0.951864 2.442958 0.253796 11 1 0 0.394265 1.221979 2.311861 12 1 0 0.988818 -2.447218 0.216183 13 6 0 2.079571 -0.765678 -0.737673 14 6 0 2.072890 0.793086 -0.719595 15 1 0 1.859017 -1.148835 -1.743294 16 1 0 3.092126 -1.124853 -0.506808 17 1 0 1.863322 1.196796 -1.719384 18 1 0 3.077775 1.156214 -0.463945 19 6 0 -2.626533 -0.004773 0.126870 20 1 0 -3.417327 -0.004204 -0.649263 21 1 0 -3.069252 -0.012746 1.124921 22 8 0 -1.780006 -1.134679 -0.026834 23 8 0 -1.788476 1.130370 -0.017399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699952 0.9967844 0.9246137 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6611250184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004682 -0.000941 -0.001847 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489903625 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0093 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 0.000319368 0.000337853 -0.000537500 2 6 -0.003703150 0.001557793 -0.000268928 3 6 -0.001644678 -0.001615992 -0.000805529 4 6 -0.000203140 -0.000124939 0.000025370 5 6 -0.000175606 -0.000215687 0.000069552 6 6 -0.000304006 0.000054805 0.000657100 7 1 -0.000051690 -0.000069406 0.000047821 8 1 0.000135622 -0.000020838 -0.000156649 9 1 0.000101186 -0.000003176 -0.000030206 10 1 -0.000008322 0.000042773 -0.000148261 11 1 0.000175673 0.000016605 -0.000049732 12 1 -0.000228340 0.000007284 -0.000029137 13 6 -0.000035818 -0.000486973 0.000000862 14 6 0.000431282 0.000415017 -0.000007876 15 1 0.000044445 -0.000126231 0.000105114 16 1 0.000133299 -0.000008046 0.000077720 17 1 0.000013263 0.000120632 0.000080038 18 1 0.000080861 0.000021466 0.000099034 19 6 -0.001609402 0.000335147 0.003349794 20 1 -0.002284055 0.000116137 0.000307114 21 1 -0.000709430 -0.000157538 0.000693089 22 8 0.005555238 0.001859840 -0.001792714 23 8 0.003967399 -0.002056527 -0.001686076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555238 RMS 0.001232499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853520 RMS 0.000570261 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00022 0.00187 0.00293 0.00412 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03216 0.03481 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05471 0.07199 0.07201 0.07503 Eigenvalues --- 0.07546 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09515 0.09998 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12543 0.14558 0.18547 0.18956 Eigenvalues --- 0.22667 0.25191 0.25518 0.25887 0.28324 Eigenvalues --- 0.28656 0.29880 0.30408 0.31505 0.31774 Eigenvalues --- 0.31907 0.32732 0.33951 0.35263 0.35269 Eigenvalues --- 0.35971 0.36062 0.36911 0.38791 0.39041 Eigenvalues --- 0.41429 0.41515 0.43829 Eigenvectors required to have negative eigenvalues: R8 R1 D30 D32 D48 1 0.56252 0.56106 0.17521 -0.17473 0.15603 D36 R5 D14 D53 D58 1 -0.15481 -0.12354 -0.11780 0.11776 -0.11206 RFO step: Lambda0=1.040532334D-05 Lambda=-1.77247279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05540594 RMS(Int)= 0.00370979 Iteration 2 RMS(Cart)= 0.00445670 RMS(Int)= 0.00123348 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00123346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36500 -0.00021 0.00000 -0.00676 -0.00689 4.35811 R2 2.61072 0.00064 0.00000 0.00228 0.00213 2.61284 R3 2.05781 -0.00002 0.00000 -0.00009 -0.00009 2.05772 R4 2.86192 -0.00012 0.00000 -0.00024 0.00004 2.86196 R5 2.61339 0.00208 0.00000 0.00149 0.00130 2.61469 R6 2.04376 0.00006 0.00000 -0.00036 -0.00036 2.04340 R7 2.62959 0.00285 0.00000 0.00475 0.00469 2.63428 R8 4.31413 -0.00023 0.00000 0.03270 0.03260 4.34673 R9 2.04488 0.00002 0.00000 -0.00125 -0.00125 2.04363 R10 2.63705 0.00196 0.00000 -0.00269 -0.00249 2.63456 R11 2.61379 0.00025 0.00000 -0.00053 -0.00071 2.61308 R12 2.05800 -0.00004 0.00000 -0.00030 -0.00030 2.05770 R13 2.86400 -0.00028 0.00000 -0.00217 -0.00187 2.86213 R14 2.66563 0.00053 0.00000 0.00268 0.00233 2.66797 R15 2.05370 0.00003 0.00000 0.00057 0.00057 2.05427 R16 2.05393 0.00002 0.00000 0.00036 0.00036 2.05429 R17 2.94586 -0.00024 0.00000 -0.00345 -0.00271 2.94316 R18 2.07588 -0.00013 0.00000 -0.00035 -0.00035 2.07553 R19 2.07661 -0.00011 0.00000 -0.00032 -0.00032 2.07629 R20 2.07567 -0.00011 0.00000 -0.00031 -0.00031 2.07536 R21 2.07613 -0.00006 0.00000 0.00017 0.00017 2.07630 R22 2.09388 -0.00181 0.00000 -0.00762 -0.00762 2.08626 R23 2.06333 0.00033 0.00000 0.00362 0.00362 2.06695 R24 2.68376 -0.00066 0.00000 0.00096 0.00070 2.68446 R25 2.68028 -0.00017 0.00000 0.00481 0.00476 2.68504 A1 1.68841 0.00018 0.00000 0.00861 0.00888 1.69729 A2 1.73707 0.00001 0.00000 -0.00035 -0.00025 1.73681 A3 1.64132 -0.00013 0.00000 -0.00012 -0.00053 1.64079 A4 2.07641 0.00013 0.00000 0.00163 0.00136 2.07778 A5 2.11007 -0.00029 0.00000 -0.00285 -0.00296 2.10711 A6 2.02521 0.00013 0.00000 -0.00219 -0.00183 2.02338 A7 1.86251 -0.00007 0.00000 0.00444 0.00456 1.86708 A8 1.53501 0.00034 0.00000 0.00900 0.00885 1.54386 A9 1.77519 0.00040 0.00000 0.01220 0.01348 1.78867 A10 2.22842 -0.00024 0.00000 -0.00679 -0.00638 2.22203 A11 1.89481 -0.00021 0.00000 0.00891 0.00653 1.90133 A12 2.04645 0.00014 0.00000 -0.01578 -0.01465 2.03180 A13 1.87550 -0.00016 0.00000 -0.00619 -0.00615 1.86935 A14 2.21917 -0.00020 0.00000 0.00046 0.00096 2.22012 A15 1.89085 0.00004 0.00000 0.01277 0.01062 1.90147 A16 1.55221 0.00028 0.00000 -0.00405 -0.00427 1.54794 A17 1.77815 0.00012 0.00000 0.00636 0.00786 1.78601 A18 2.04164 0.00003 0.00000 -0.01153 -0.01038 2.03125 A19 1.70006 0.00021 0.00000 -0.00015 0.00014 1.70020 A20 1.73753 -0.00013 0.00000 -0.00219 -0.00211 1.73541 A21 1.65105 -0.00013 0.00000 -0.00540 -0.00580 1.64525 A22 2.07472 0.00012 0.00000 0.00298 0.00274 2.07747 A23 2.10454 -0.00022 0.00000 0.00032 0.00020 2.10474 A24 2.02331 0.00012 0.00000 -0.00010 0.00025 2.02356 A25 2.06768 0.00008 0.00000 0.00092 0.00111 2.06879 A26 2.09737 -0.00004 0.00000 -0.00045 -0.00054 2.09683 A27 2.09059 -0.00004 0.00000 -0.00039 -0.00052 2.09007 A28 2.07091 -0.00007 0.00000 -0.00169 -0.00147 2.06943 A29 2.09612 0.00001 0.00000 0.00030 0.00020 2.09632 A30 2.08973 0.00005 0.00000 0.00051 0.00036 2.09009 A31 1.96851 0.00021 0.00000 0.00109 0.00097 1.96949 A32 1.92234 -0.00004 0.00000 0.00005 0.00009 1.92242 A33 1.88749 -0.00013 0.00000 -0.00132 -0.00128 1.88621 A34 1.93748 -0.00008 0.00000 -0.00082 -0.00073 1.93675 A35 1.90534 -0.00005 0.00000 0.00024 0.00022 1.90556 A36 1.83726 0.00008 0.00000 0.00071 0.00069 1.83795 A37 1.96842 0.00031 0.00000 0.00127 0.00119 1.96960 A38 1.92232 -0.00004 0.00000 0.00095 0.00098 1.92330 A39 1.88594 -0.00017 0.00000 -0.00107 -0.00105 1.88489 A40 1.93668 -0.00011 0.00000 -0.00029 -0.00021 1.93648 A41 1.90634 -0.00011 0.00000 -0.00080 -0.00083 1.90550 A42 1.83883 0.00009 0.00000 -0.00022 -0.00023 1.83860 A43 1.92933 0.00121 0.00000 0.00295 0.00279 1.93211 A44 1.92838 -0.00172 0.00000 -0.01607 -0.01440 1.91397 A45 1.92841 -0.00161 0.00000 -0.01548 -0.01383 1.91458 A46 1.91220 -0.00003 0.00000 0.00114 0.00277 1.91497 A47 1.91601 -0.00020 0.00000 -0.00331 -0.00172 1.91430 A48 1.84787 0.00238 0.00000 0.03183 0.02511 1.87298 A49 1.81732 -0.00057 0.00000 0.03941 0.03076 1.84809 A50 1.81978 -0.00051 0.00000 0.03617 0.02808 1.84786 D1 1.00315 -0.00008 0.00000 -0.00390 -0.00429 0.99886 D2 -3.03044 -0.00023 0.00000 -0.00703 -0.00694 -3.03739 D3 -0.98105 0.00001 0.00000 -0.02043 -0.01898 -1.00003 D4 3.11421 0.00010 0.00000 0.00001 -0.00054 3.11368 D5 -0.91938 -0.00004 0.00000 -0.00312 -0.00319 -0.92257 D6 1.13001 0.00020 0.00000 -0.01652 -0.01522 1.11479 D7 -1.12239 0.00021 0.00000 -0.00232 -0.00258 -1.12496 D8 1.12721 0.00006 0.00000 -0.00546 -0.00523 1.12198 D9 -3.10659 0.00031 0.00000 -0.01885 -0.01726 -3.12385 D10 -1.15324 0.00004 0.00000 0.00163 0.00201 -1.15123 D11 1.74280 0.00001 0.00000 -0.00232 -0.00206 1.74073 D12 -2.98283 -0.00011 0.00000 -0.00360 -0.00345 -2.98628 D13 -0.08678 -0.00014 0.00000 -0.00755 -0.00753 -0.09431 D14 0.57157 -0.00006 0.00000 0.00625 0.00627 0.57783 D15 -2.81558 -0.00009 0.00000 0.00231 0.00219 -2.81339 D16 1.21575 0.00009 0.00000 0.00259 0.00271 1.21845 D17 -0.95948 0.00007 0.00000 0.00283 0.00288 -0.95660 D18 -2.95860 0.00007 0.00000 0.00268 0.00272 -2.95589 D19 -0.53539 0.00001 0.00000 -0.00697 -0.00688 -0.54228 D20 -2.71062 -0.00001 0.00000 -0.00673 -0.00671 -2.71733 D21 1.57344 -0.00001 0.00000 -0.00688 -0.00687 1.56657 D22 3.00751 0.00005 0.00000 0.00174 0.00181 3.00932 D23 0.83228 0.00004 0.00000 0.00198 0.00199 0.83427 D24 -1.16685 0.00003 0.00000 0.00183 0.00183 -1.16502 D25 -0.00623 -0.00001 0.00000 0.00311 0.00311 -0.00311 D26 1.78007 0.00013 0.00000 -0.00734 -0.00734 1.77272 D27 -1.91502 -0.00008 0.00000 -0.00706 -0.00781 -1.92283 D28 -1.76280 -0.00030 0.00000 -0.00964 -0.00967 -1.77247 D29 0.02350 -0.00016 0.00000 -0.02009 -0.02012 0.00337 D30 2.61159 -0.00037 0.00000 -0.01981 -0.02059 2.59100 D31 1.89496 0.00032 0.00000 0.02291 0.02355 1.91851 D32 -2.60193 0.00046 0.00000 0.01246 0.01310 -2.58883 D33 -0.01383 0.00024 0.00000 0.01273 0.01263 -0.00120 D34 2.28123 -0.00152 0.00000 -0.12116 -0.12208 2.15915 D35 0.32124 -0.00154 0.00000 -0.13479 -0.13581 0.18543 D36 -2.36543 -0.00088 0.00000 -0.10815 -0.10856 -2.47399 D37 -0.99242 0.00002 0.00000 -0.00163 -0.00124 -0.99366 D38 -3.10498 -0.00012 0.00000 -0.00415 -0.00361 -3.10859 D39 1.13128 -0.00020 0.00000 -0.00242 -0.00218 1.12910 D40 3.04188 0.00016 0.00000 0.00087 0.00074 3.04262 D41 0.92931 0.00002 0.00000 -0.00165 -0.00163 0.92768 D42 -1.11762 -0.00005 0.00000 0.00008 -0.00020 -1.11781 D43 0.99338 0.00006 0.00000 0.01306 0.01170 1.00509 D44 -1.11919 -0.00009 0.00000 0.01054 0.00934 -1.10985 D45 3.11707 -0.00016 0.00000 0.01227 0.01077 3.12784 D46 -0.30003 0.00121 0.00000 0.11572 0.11655 -0.18348 D47 -2.27440 0.00132 0.00000 0.11504 0.11583 -2.15857 D48 2.35210 0.00093 0.00000 0.11927 0.11931 2.47141 D49 1.15520 0.00007 0.00000 -0.00146 -0.00181 1.15339 D50 -1.73592 0.00006 0.00000 -0.00176 -0.00199 -1.73790 D51 2.99191 0.00008 0.00000 -0.00328 -0.00343 2.98848 D52 0.10079 0.00007 0.00000 -0.00358 -0.00361 0.09718 D53 -0.58715 0.00014 0.00000 0.00495 0.00493 -0.58222 D54 2.80492 0.00013 0.00000 0.00465 0.00475 2.80967 D55 -1.20786 -0.00017 0.00000 -0.00146 -0.00159 -1.20945 D56 0.96624 -0.00012 0.00000 -0.00017 -0.00024 0.96600 D57 2.96637 -0.00012 0.00000 -0.00052 -0.00058 2.96579 D58 0.56199 -0.00005 0.00000 -0.00490 -0.00497 0.55702 D59 2.73609 0.00000 0.00000 -0.00362 -0.00362 2.73247 D60 -1.54697 0.00000 0.00000 -0.00397 -0.00396 -1.55093 D61 -3.00480 0.00001 0.00000 0.00383 0.00374 -3.00106 D62 -0.83071 0.00006 0.00000 0.00511 0.00509 -0.82561 D63 1.16942 0.00006 0.00000 0.00476 0.00475 1.17418 D64 0.00535 -0.00006 0.00000 -0.00563 -0.00563 -0.00029 D65 -2.89162 -0.00002 0.00000 -0.00167 -0.00155 -2.89316 D66 2.89746 -0.00005 0.00000 -0.00534 -0.00546 2.89200 D67 0.00050 -0.00001 0.00000 -0.00138 -0.00138 -0.00088 D68 -0.01506 0.00003 0.00000 0.00582 0.00582 -0.00925 D69 -2.18128 -0.00006 0.00000 0.00383 0.00380 -2.17748 D70 2.08221 -0.00005 0.00000 0.00474 0.00469 2.08690 D71 2.15186 0.00007 0.00000 0.00607 0.00610 2.15796 D72 -0.01436 -0.00002 0.00000 0.00408 0.00408 -0.01028 D73 -2.03405 -0.00001 0.00000 0.00499 0.00497 -2.02908 D74 -2.11368 0.00009 0.00000 0.00661 0.00666 -2.10703 D75 2.00329 0.00000 0.00000 0.00462 0.00464 2.00792 D76 -0.01640 0.00001 0.00000 0.00553 0.00553 -0.01088 D77 1.58246 0.00012 0.00000 0.19974 0.19872 1.78118 D78 -2.57098 0.00049 0.00000 0.19369 0.19467 -2.37631 D79 -0.50589 0.00156 0.00000 0.20809 0.20843 -0.29746 D80 -1.59046 0.00015 0.00000 -0.19212 -0.19108 -1.78154 D81 2.56042 -0.00018 0.00000 -0.18339 -0.18443 2.37599 D82 0.49786 -0.00137 0.00000 -0.20087 -0.20115 0.29671 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.360094 0.001800 NO RMS Displacement 0.055319 0.001200 NO Predicted change in Energy=-1.168437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203287 0.356737 0.028498 2 6 0 -1.372739 -0.317551 -1.201560 3 6 0 -1.374680 -1.701181 -1.203371 4 6 0 -3.197241 -2.376815 0.026536 5 6 0 -2.876639 -1.716201 1.198241 6 6 0 -2.880009 -0.304377 1.199036 7 1 0 -1.702406 -2.353575 -2.001180 8 1 0 -1.700798 0.339414 -1.995302 9 1 0 -2.414943 0.235759 2.019838 10 1 0 -3.058571 -3.455520 -0.026822 11 1 0 -2.408277 -2.255008 2.018027 12 1 0 -3.067727 1.435890 -0.023951 13 6 0 -4.205769 -0.232739 -0.941657 14 6 0 -4.207427 -1.790184 -0.937480 15 1 0 -4.028070 0.157389 -1.952864 16 1 0 -5.204496 0.130056 -0.662157 17 1 0 -4.040956 -2.185786 -1.948372 18 1 0 -5.203837 -2.149265 -0.645188 19 6 0 0.490666 -1.013071 -0.157823 20 1 0 1.375927 -1.012270 -0.817468 21 1 0 0.791957 -1.015686 0.893641 22 8 0 -0.305817 0.132362 -0.425356 23 8 0 -0.308034 -2.156344 -0.429586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306211 0.000000 3 C 3.016013 1.383633 0.000000 4 C 2.733560 3.012905 2.300192 0.000000 5 C 2.402513 3.158636 2.832640 1.382783 0.000000 6 C 1.382656 2.834589 3.160480 2.402164 1.411828 7 H 3.703786 2.212118 1.081444 2.519267 3.467184 8 H 2.520623 1.081319 2.213038 3.702037 3.975785 9 H 2.145124 3.430706 3.901662 3.377986 2.167564 10 H 3.815404 3.750852 2.701382 1.088889 2.135207 11 H 3.378088 3.897668 3.428185 2.145539 1.087072 12 H 1.088898 2.708191 3.754818 3.815238 3.386140 13 C 1.514482 2.846190 3.199982 2.559607 2.923425 14 C 2.559430 3.205283 2.846591 1.514576 2.517494 15 H 2.155413 2.800144 3.325132 3.321219 3.842603 16 H 2.129138 3.895339 4.279467 3.284475 3.505519 17 H 3.327782 3.341768 2.810498 2.156064 3.387820 18 H 3.276599 4.282760 3.895484 2.128243 3.000271 19 C 3.944158 2.246201 2.246371 3.936299 3.697572 20 H 4.853765 2.861001 2.861705 4.846462 4.758457 21 H 4.312075 3.092438 3.092197 4.303284 3.747279 22 O 2.941371 1.394001 2.260455 3.854934 3.558423 23 O 3.861076 2.260686 1.394148 2.933287 3.072666 6 7 8 9 10 6 C 0.000000 7 H 3.978359 0.000000 8 H 3.465371 2.692996 0.000000 9 H 1.087084 4.835385 4.079473 0.000000 10 H 3.385899 2.636581 4.485531 4.269498 0.000000 11 H 2.167542 4.081911 4.830979 2.490777 2.458763 12 H 2.135290 4.487046 2.637608 2.458356 4.891419 13 C 2.518996 3.447805 2.777122 3.492421 3.541088 14 C 2.921363 2.779209 3.455049 4.007890 2.218674 15 H 3.386110 3.422863 2.334765 4.288436 4.207455 16 H 3.009321 4.497337 3.754598 3.871160 4.226701 17 H 3.846255 2.345157 3.443135 4.924886 2.503929 18 H 3.493558 3.760383 4.504177 4.535266 2.586667 19 C 3.701994 3.162986 3.163552 3.839837 4.310429 20 H 4.762393 3.560393 3.560980 4.896792 5.124389 21 H 3.752674 4.048677 4.049212 3.621967 4.650442 22 O 3.075037 3.257846 2.110350 3.230801 4.539756 23 O 3.563319 2.110232 3.258844 4.020062 3.068474 11 12 13 14 15 11 H 0.000000 12 H 4.269341 0.000000 13 C 4.010023 2.218479 0.000000 14 C 3.491136 3.541328 1.557451 0.000000 15 H 4.920504 2.505500 1.098324 2.203682 0.000000 16 H 4.548709 2.584239 1.098725 2.181117 1.746611 17 H 4.289843 4.215105 2.203414 1.098233 2.343215 18 H 3.862519 4.219270 2.181079 1.098730 2.900534 19 C 3.831527 4.321746 4.824917 4.825334 5.001113 20 H 4.889236 5.135096 5.637235 5.638563 5.644503 21 H 3.611324 4.663621 5.381319 5.380214 5.719385 22 O 4.011233 3.080334 3.950886 4.379614 4.023566 23 O 3.226696 4.548031 4.376621 3.949341 4.638147 16 17 18 19 20 16 H 0.000000 17 H 2.893320 0.000000 18 H 2.279384 1.746973 0.000000 19 C 5.830606 5.011679 5.827163 0.000000 20 H 6.680643 5.656740 6.679501 1.104001 0.000000 21 H 6.300054 5.727410 6.293056 1.093782 1.808017 22 O 4.904400 4.652382 5.407842 1.420555 2.071761 23 O 5.408979 4.030172 4.900553 1.420862 2.072458 21 22 23 21 H 0.000000 22 O 2.064673 0.000000 23 O 2.064464 2.288710 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.109217 -1.367265 0.285252 2 6 0 -0.757130 -0.692264 -0.889369 3 6 0 -0.756373 0.691368 -0.888605 4 6 0 1.100885 1.366281 0.288667 5 6 0 0.815285 0.703188 1.468002 6 6 0 0.819830 -0.708631 1.466012 7 1 0 -0.452693 1.345544 -1.694430 8 1 0 -0.451929 -1.347452 -1.693629 9 1 0 0.379450 -1.250712 2.299058 10 1 0 0.959831 2.444962 0.241446 11 1 0 0.370701 1.240047 2.302180 12 1 0 0.973059 -2.446435 0.234744 13 6 0 2.082366 -0.775094 -0.712732 14 6 0 2.082874 0.782341 -0.705642 15 1 0 1.875438 -1.163478 -1.719039 16 1 0 3.089148 -1.137543 -0.463298 17 1 0 1.886537 1.179695 -1.710470 18 1 0 3.087126 1.141741 -0.441982 19 6 0 -2.589726 -0.000329 0.209828 20 1 0 -3.493931 -0.000663 -0.423601 21 1 0 -2.860087 0.000049 1.269670 22 8 0 -1.800488 -1.144563 -0.083101 23 8 0 -1.800264 1.144147 -0.083041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524132 0.9972736 0.9259277 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8395117260 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003268 0.001362 0.001262 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576288 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0093 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 0.000101019 -0.000111090 0.000095293 2 6 0.000998476 -0.000354117 0.000411416 3 6 0.000790738 0.000339771 0.000273382 4 6 -0.000030089 0.000069339 0.000127532 5 6 0.000096540 0.000095657 -0.000082569 6 6 0.000017600 -0.000073678 -0.000149940 7 1 -0.000102343 -0.000015565 0.000076865 8 1 -0.000045561 0.000001869 0.000037465 9 1 -0.000015489 -0.000004834 0.000015486 10 1 0.000038069 -0.000007323 0.000032915 11 1 -0.000009281 0.000006507 0.000008655 12 1 0.000025271 0.000006510 0.000058915 13 6 -0.000031658 0.000075301 -0.000001231 14 6 -0.000034661 -0.000065785 -0.000005586 15 1 -0.000014750 0.000017541 -0.000019077 16 1 -0.000006805 0.000006214 -0.000004104 17 1 0.000019632 -0.000020977 -0.000018226 18 1 -0.000010054 -0.000006704 -0.000041884 19 6 -0.000301169 -0.000160684 -0.001236266 20 1 0.000609172 -0.000042584 0.000275421 21 1 -0.000238312 0.000042435 -0.000129298 22 8 -0.001084392 -0.000032584 0.000141594 23 8 -0.000771953 0.000234778 0.000133242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236266 RMS 0.000301993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993189 RMS 0.000152826 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00022 0.00189 0.00402 0.00453 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02370 0.02528 0.02834 0.03216 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04641 0.05189 Eigenvalues --- 0.05189 0.05472 0.07201 0.07202 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09537 0.10115 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18600 0.18978 Eigenvalues --- 0.23121 0.25515 0.25773 0.25889 0.28657 Eigenvalues --- 0.29147 0.29886 0.30412 0.31507 0.31908 Eigenvalues --- 0.31960 0.32745 0.33963 0.35268 0.35270 Eigenvalues --- 0.35972 0.36064 0.37263 0.38793 0.39083 Eigenvalues --- 0.41523 0.41586 0.43833 Eigenvectors required to have negative eigenvalues: R8 R1 D32 D30 D48 1 -0.56260 -0.56100 0.17461 -0.17443 -0.15687 D36 R5 D53 D14 D58 1 0.15618 0.12390 -0.11780 0.11755 0.11216 RFO step: Lambda0=6.106444845D-07 Lambda=-2.37215538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00800905 RMS(Int)= 0.00004238 Iteration 2 RMS(Cart)= 0.00004916 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35811 -0.00004 0.00000 -0.02303 -0.02304 4.33507 R2 2.61284 -0.00014 0.00000 0.00102 0.00102 2.61386 R3 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R4 2.86196 0.00002 0.00000 0.00094 0.00093 2.86289 R5 2.61469 -0.00032 0.00000 -0.00044 -0.00045 2.61424 R6 2.04340 -0.00001 0.00000 0.00045 0.00045 2.04385 R7 2.63428 -0.00099 0.00000 -0.00073 -0.00073 2.63355 R8 4.34673 -0.00002 0.00000 0.01624 0.01624 4.36297 R9 2.04363 -0.00002 0.00000 -0.00041 -0.00041 2.04322 R10 2.63456 -0.00086 0.00000 -0.00495 -0.00495 2.62961 R11 2.61308 -0.00008 0.00000 -0.00081 -0.00080 2.61228 R12 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R13 2.86213 0.00002 0.00000 -0.00049 -0.00049 2.86164 R14 2.66797 -0.00015 0.00000 -0.00077 -0.00076 2.66721 R15 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R16 2.05429 0.00000 0.00000 -0.00004 -0.00004 2.05425 R17 2.94316 0.00001 0.00000 0.00038 0.00037 2.94353 R18 2.07553 0.00002 0.00000 -0.00011 -0.00011 2.07542 R19 2.07629 0.00001 0.00000 -0.00012 -0.00012 2.07617 R20 2.07536 0.00003 0.00000 0.00031 0.00031 2.07567 R21 2.07630 0.00000 0.00000 0.00010 0.00010 2.07640 R22 2.08626 0.00032 0.00000 0.00100 0.00100 2.08726 R23 2.06695 -0.00019 0.00000 -0.00045 -0.00045 2.06650 R24 2.68446 -0.00006 0.00000 -0.00076 -0.00076 2.68370 R25 2.68504 -0.00026 0.00000 0.00012 0.00012 2.68516 A1 1.69729 -0.00006 0.00000 0.00506 0.00507 1.70236 A2 1.73681 0.00001 0.00000 -0.00084 -0.00084 1.73597 A3 1.64079 0.00005 0.00000 0.00643 0.00644 1.64723 A4 2.07778 -0.00002 0.00000 -0.00111 -0.00111 2.07666 A5 2.10711 0.00005 0.00000 -0.00322 -0.00328 2.10383 A6 2.02338 -0.00002 0.00000 -0.00008 -0.00009 2.02330 A7 1.86708 0.00000 0.00000 0.00481 0.00479 1.87187 A8 1.54386 0.00001 0.00000 0.00662 0.00665 1.55051 A9 1.78867 -0.00026 0.00000 -0.00232 -0.00231 1.78636 A10 2.22203 -0.00001 0.00000 -0.00393 -0.00396 2.21807 A11 1.90133 0.00018 0.00000 -0.00054 -0.00055 1.90078 A12 2.03180 -0.00006 0.00000 -0.00084 -0.00085 2.03094 A13 1.86935 0.00002 0.00000 -0.00457 -0.00459 1.86476 A14 2.22012 0.00002 0.00000 0.00344 0.00339 2.22351 A15 1.90147 0.00011 0.00000 0.00126 0.00124 1.90271 A16 1.54794 -0.00001 0.00000 -0.00770 -0.00768 1.54026 A17 1.78601 -0.00022 0.00000 -0.00046 -0.00044 1.78556 A18 2.03125 -0.00003 0.00000 0.00252 0.00249 2.03374 A19 1.70020 -0.00007 0.00000 -0.00464 -0.00463 1.69557 A20 1.73541 0.00001 0.00000 0.00061 0.00061 1.73602 A21 1.64525 0.00004 0.00000 -0.00492 -0.00491 1.64033 A22 2.07747 -0.00002 0.00000 -0.00004 -0.00005 2.07742 A23 2.10474 0.00006 0.00000 0.00333 0.00329 2.10803 A24 2.02356 -0.00003 0.00000 0.00049 0.00049 2.02405 A25 2.06879 -0.00001 0.00000 0.00108 0.00107 2.06986 A26 2.09683 0.00002 0.00000 -0.00052 -0.00052 2.09631 A27 2.09007 -0.00001 0.00000 -0.00003 -0.00002 2.09005 A28 2.06943 0.00002 0.00000 -0.00146 -0.00147 2.06796 A29 2.09632 0.00000 0.00000 0.00092 0.00092 2.09724 A30 2.09009 -0.00002 0.00000 0.00044 0.00044 2.09053 A31 1.96949 -0.00004 0.00000 -0.00021 -0.00028 1.96921 A32 1.92242 0.00001 0.00000 0.00061 0.00063 1.92306 A33 1.88621 0.00002 0.00000 -0.00115 -0.00113 1.88508 A34 1.93675 0.00002 0.00000 -0.00031 -0.00029 1.93646 A35 1.90556 0.00001 0.00000 0.00022 0.00025 1.90581 A36 1.83795 -0.00001 0.00000 0.00087 0.00086 1.83882 A37 1.96960 -0.00006 0.00000 -0.00048 -0.00055 1.96906 A38 1.92330 0.00001 0.00000 -0.00077 -0.00075 1.92255 A39 1.88489 0.00003 0.00000 0.00191 0.00193 1.88682 A40 1.93648 0.00003 0.00000 0.00049 0.00051 1.93699 A41 1.90550 0.00002 0.00000 -0.00020 -0.00018 1.90533 A42 1.83860 -0.00002 0.00000 -0.00093 -0.00094 1.83766 A43 1.93211 -0.00020 0.00000 -0.00239 -0.00239 1.92973 A44 1.91397 0.00040 0.00000 0.00416 0.00415 1.91813 A45 1.91458 0.00033 0.00000 0.00362 0.00361 1.91819 A46 1.91497 -0.00031 0.00000 -0.00201 -0.00202 1.91295 A47 1.91430 -0.00025 0.00000 -0.00330 -0.00330 1.91100 A48 1.87298 0.00003 0.00000 0.00001 0.00000 1.87298 A49 1.84809 -0.00023 0.00000 -0.00050 -0.00051 1.84758 A50 1.84786 -0.00019 0.00000 -0.00101 -0.00101 1.84685 D1 0.99886 0.00003 0.00000 -0.00689 -0.00690 0.99196 D2 -3.03739 0.00003 0.00000 -0.00762 -0.00760 -3.04499 D3 -1.00003 -0.00006 0.00000 -0.00711 -0.00711 -1.00714 D4 3.11368 -0.00001 0.00000 -0.00688 -0.00689 3.10678 D5 -0.92257 -0.00001 0.00000 -0.00760 -0.00759 -0.93016 D6 1.11479 -0.00010 0.00000 -0.00710 -0.00710 1.10769 D7 -1.12496 -0.00002 0.00000 -0.00566 -0.00567 -1.13063 D8 1.12198 -0.00002 0.00000 -0.00638 -0.00637 1.11561 D9 -3.12385 -0.00011 0.00000 -0.00588 -0.00588 -3.12973 D10 -1.15123 -0.00003 0.00000 -0.00172 -0.00172 -1.15295 D11 1.74073 -0.00002 0.00000 -0.00214 -0.00214 1.73860 D12 -2.98628 0.00001 0.00000 -0.00350 -0.00350 -2.98978 D13 -0.09431 0.00001 0.00000 -0.00392 -0.00392 -0.09823 D14 0.57783 0.00001 0.00000 0.00833 0.00831 0.58615 D15 -2.81339 0.00001 0.00000 0.00790 0.00789 -2.80549 D16 1.21845 -0.00002 0.00000 -0.01007 -0.01008 1.20837 D17 -0.95660 -0.00002 0.00000 -0.00998 -0.00998 -0.96658 D18 -2.95589 -0.00002 0.00000 -0.01071 -0.01072 -2.96661 D19 -0.54228 0.00001 0.00000 -0.01941 -0.01941 -0.56169 D20 -2.71733 0.00001 0.00000 -0.01932 -0.01931 -2.73664 D21 1.56657 0.00001 0.00000 -0.02005 -0.02005 1.54652 D22 3.00932 0.00001 0.00000 -0.00773 -0.00773 3.00159 D23 0.83427 0.00001 0.00000 -0.00764 -0.00763 0.82663 D24 -1.16502 0.00001 0.00000 -0.00837 -0.00837 -1.17339 D25 -0.00311 -0.00001 0.00000 0.00820 0.00820 0.00509 D26 1.77272 0.00001 0.00000 -0.00434 -0.00437 1.76836 D27 -1.92283 0.00019 0.00000 0.01033 0.01034 -1.91249 D28 -1.77247 -0.00002 0.00000 -0.00289 -0.00286 -1.77533 D29 0.00337 -0.00001 0.00000 -0.01543 -0.01543 -0.01206 D30 2.59100 0.00017 0.00000 -0.00075 -0.00073 2.59028 D31 1.91851 -0.00022 0.00000 0.00758 0.00759 1.92610 D32 -2.58883 -0.00021 0.00000 -0.00496 -0.00498 -2.59381 D33 -0.00120 -0.00003 0.00000 0.00972 0.00972 0.00852 D34 2.15915 0.00015 0.00000 -0.00218 -0.00219 2.15696 D35 0.18543 0.00020 0.00000 -0.00630 -0.00629 0.17913 D36 -2.47399 0.00002 0.00000 0.00400 0.00402 -2.46998 D37 -0.99366 -0.00001 0.00000 -0.00707 -0.00706 -1.00071 D38 -3.10859 0.00003 0.00000 -0.00592 -0.00590 -3.11450 D39 1.12910 0.00005 0.00000 -0.00542 -0.00541 1.12369 D40 3.04262 -0.00004 0.00000 -0.00685 -0.00686 3.03575 D41 0.92768 0.00000 0.00000 -0.00570 -0.00571 0.92197 D42 -1.11781 0.00002 0.00000 -0.00520 -0.00522 -1.12303 D43 1.00509 0.00002 0.00000 -0.00760 -0.00761 0.99748 D44 -1.10985 0.00006 0.00000 -0.00645 -0.00645 -1.11630 D45 3.12784 0.00007 0.00000 -0.00595 -0.00596 3.12188 D46 -0.18348 -0.00018 0.00000 -0.00896 -0.00897 -0.19245 D47 -2.15857 -0.00014 0.00000 -0.00409 -0.00408 -2.16265 D48 2.47141 0.00000 0.00000 0.00431 0.00431 2.47572 D49 1.15339 0.00002 0.00000 -0.00210 -0.00210 1.15129 D50 -1.73790 0.00001 0.00000 -0.00447 -0.00448 -1.74238 D51 2.98848 -0.00002 0.00000 -0.00422 -0.00422 2.98426 D52 0.09718 -0.00003 0.00000 -0.00660 -0.00659 0.09059 D53 -0.58222 0.00001 0.00000 0.00584 0.00586 -0.57636 D54 2.80967 0.00000 0.00000 0.00347 0.00348 2.81315 D55 -1.20945 0.00002 0.00000 -0.00932 -0.00931 -1.21876 D56 0.96600 0.00002 0.00000 -0.00962 -0.00962 0.95638 D57 2.96579 0.00002 0.00000 -0.01007 -0.01006 2.95573 D58 0.55702 -0.00002 0.00000 -0.01718 -0.01718 0.53983 D59 2.73247 -0.00003 0.00000 -0.01748 -0.01749 2.71497 D60 -1.55093 -0.00003 0.00000 -0.01793 -0.01794 -1.56887 D61 -3.00106 0.00000 0.00000 -0.00757 -0.00756 -3.00862 D62 -0.82561 0.00000 0.00000 -0.00787 -0.00787 -0.83348 D63 1.17418 0.00000 0.00000 -0.00832 -0.00831 1.16587 D64 -0.00029 -0.00001 0.00000 -0.00185 -0.00185 -0.00214 D65 -2.89316 -0.00002 0.00000 -0.00150 -0.00151 -2.89467 D66 2.89200 0.00000 0.00000 0.00044 0.00044 2.89244 D67 -0.00088 -0.00001 0.00000 0.00079 0.00079 -0.00009 D68 -0.00925 0.00001 0.00000 0.02229 0.02228 0.01304 D69 -2.17748 0.00002 0.00000 0.02329 0.02329 -2.15419 D70 2.08690 0.00002 0.00000 0.02425 0.02424 2.11115 D71 2.15796 0.00000 0.00000 0.02270 0.02269 2.18064 D72 -0.01028 0.00001 0.00000 0.02370 0.02370 0.01342 D73 -2.02908 0.00001 0.00000 0.02466 0.02465 -2.00443 D74 -2.10703 0.00000 0.00000 0.02371 0.02372 -2.08331 D75 2.00792 0.00001 0.00000 0.02472 0.02473 2.03265 D76 -0.01088 0.00001 0.00000 0.02568 0.02568 0.01480 D77 1.78118 0.00033 0.00000 0.00741 0.00741 1.78859 D78 -2.37631 0.00014 0.00000 0.00582 0.00582 -2.37049 D79 -0.29746 -0.00031 0.00000 0.00075 0.00075 -0.29671 D80 -1.78154 -0.00038 0.00000 -0.00195 -0.00196 -1.78350 D81 2.37599 -0.00019 0.00000 0.00081 0.00081 2.37680 D82 0.29671 0.00030 0.00000 0.00505 0.00505 0.30176 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.038902 0.001800 NO RMS Displacement 0.008009 0.001200 NO Predicted change in Energy=-1.169276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.193048 0.353943 0.025009 2 6 0 -1.376667 -0.320240 -1.203313 3 6 0 -1.371248 -1.703626 -1.202167 4 6 0 -3.204279 -2.378765 0.028553 5 6 0 -2.878998 -1.717855 1.198302 6 6 0 -2.874220 -0.306437 1.197819 7 1 0 -1.701533 -2.362258 -1.993473 8 1 0 -1.703945 0.330018 -2.003203 9 1 0 -2.406597 0.232155 2.018152 10 1 0 -3.067817 -3.457803 -0.024143 11 1 0 -2.414805 -2.258609 2.019229 12 1 0 -3.054331 1.432734 -0.027581 13 6 0 -4.206770 -0.231201 -0.936824 14 6 0 -4.205780 -1.788841 -0.942087 15 1 0 -4.042488 0.165029 -1.947864 16 1 0 -5.202050 0.128387 -0.641571 17 1 0 -4.027446 -2.178606 -1.953401 18 1 0 -5.205120 -2.151176 -0.663955 19 6 0 0.488536 -1.006464 -0.158911 20 1 0 1.378351 -1.008937 -0.813286 21 1 0 0.785661 -1.003307 0.893489 22 8 0 -0.309315 0.136159 -0.432193 23 8 0 -0.309262 -2.152265 -0.422899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294022 0.000000 3 C 3.009735 1.383397 0.000000 4 C 2.732733 3.015822 2.308785 0.000000 5 C 2.401581 3.158809 2.834742 1.382360 0.000000 6 C 1.383198 2.829892 3.157688 2.402221 1.411427 7 H 3.698193 2.213533 1.081225 2.519347 3.462529 8 H 2.516276 1.081560 2.210895 3.703585 3.977960 9 H 2.146150 3.426913 3.897391 3.378122 2.167455 10 H 3.814119 3.754295 2.709838 1.088909 2.134816 11 H 3.377573 3.901253 3.431386 2.144877 1.087111 12 H 1.088944 2.696261 3.748223 3.814860 3.385224 13 C 1.514975 2.844016 3.206030 2.559096 2.920938 14 C 2.559770 3.198266 2.847713 1.514317 2.519256 15 H 2.156262 2.810061 3.344168 3.328619 3.846729 16 H 2.128684 3.892349 4.283175 3.275052 3.491463 17 H 3.320261 3.323069 2.800954 2.155414 3.385919 18 H 3.286141 4.277883 3.897248 2.129490 3.011081 19 C 3.929197 2.245142 2.243483 3.944012 3.699782 20 H 4.843332 2.866452 2.862537 4.856503 4.761730 21 H 4.292611 3.088498 3.087795 4.308088 3.746093 22 O 2.927863 1.393616 2.259507 3.862376 3.563587 23 O 3.846807 2.259361 1.391528 2.938748 3.069292 6 7 8 9 10 6 C 0.000000 7 H 3.973152 0.000000 8 H 3.467154 2.692295 0.000000 9 H 1.087060 4.829207 4.083454 0.000000 10 H 3.385525 2.635377 4.486024 4.268955 0.000000 11 H 2.167199 4.076920 4.835935 2.490778 2.457612 12 H 2.135125 4.482941 2.634883 2.458856 4.890557 13 C 2.517548 3.454580 2.777816 3.491018 3.541350 14 C 2.923999 2.775873 3.445970 4.010549 2.218787 15 H 3.388577 3.445189 2.345009 4.290680 4.216112 16 H 2.998536 4.503840 3.759180 3.859981 4.218640 17 H 3.842542 2.333496 3.419698 4.920585 2.505846 18 H 3.507471 3.753304 4.495346 4.550351 2.585478 19 C 3.693085 3.162309 3.161419 3.828260 4.321443 20 H 4.756302 3.565109 3.565004 4.887043 5.136935 21 H 3.738044 4.045668 4.045580 3.603020 4.660031 22 O 3.071086 3.258520 2.109656 3.226764 4.548890 23 O 3.551453 2.109317 3.256414 4.005373 3.077834 11 12 13 14 15 11 H 0.000000 12 H 4.269009 0.000000 13 C 4.007464 2.218901 0.000000 14 C 3.492515 3.541285 1.557649 0.000000 15 H 4.925566 2.504201 1.098266 2.203601 0.000000 16 H 4.532807 2.586697 1.098663 2.181428 1.747092 17 H 4.288216 4.206842 2.204081 1.098397 2.343690 18 H 3.872579 4.227916 2.181161 1.098783 2.892220 19 C 3.839472 4.303353 4.822041 4.823077 5.010282 20 H 4.896208 5.121305 5.640365 5.639801 5.661357 21 H 3.617465 4.639850 5.373133 5.375954 5.722702 22 O 4.022123 3.062668 3.947121 4.375849 4.029228 23 O 3.226238 4.532538 4.375520 3.947719 4.651059 16 17 18 19 20 16 H 0.000000 17 H 2.902208 0.000000 18 H 2.279675 1.746522 0.000000 19 C 5.822681 4.998820 5.829506 0.000000 20 H 6.680170 5.647179 6.683494 1.104529 0.000000 21 H 6.284093 5.714202 6.295449 1.093543 1.806763 22 O 4.897220 4.636454 5.408745 1.420153 2.074775 23 O 5.402645 4.020948 4.901789 1.420926 2.075485 21 22 23 21 H 0.000000 22 O 2.062713 0.000000 23 O 2.061998 2.288442 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.094772 -1.365099 0.292595 2 6 0 -0.755168 -0.693501 -0.886054 3 6 0 -0.757695 0.689880 -0.892282 4 6 0 1.111743 1.367557 0.280936 5 6 0 0.819256 0.713676 1.463227 6 6 0 0.811552 -0.697710 1.470566 7 1 0 -0.449205 1.343508 -1.696429 8 1 0 -0.452635 -1.348780 -1.691569 9 1 0 0.366874 -1.230840 2.307067 10 1 0 0.976034 2.446596 0.226356 11 1 0 0.380252 1.259870 2.294346 12 1 0 0.952358 -2.443846 0.249934 13 6 0 2.081298 -0.787393 -0.701472 14 6 0 2.083371 0.770195 -0.715184 15 1 0 1.886864 -1.188692 -1.705138 16 1 0 3.084000 -1.147597 -0.433325 17 1 0 1.876505 1.154908 -1.722992 18 1 0 3.091123 1.131800 -0.468198 19 6 0 -2.587787 0.002476 0.208380 20 1 0 -3.496250 0.003404 -0.419854 21 1 0 -2.854185 0.005642 1.268974 22 8 0 -1.800583 -1.143371 -0.081758 23 8 0 -1.795641 1.145064 -0.084924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531457 0.9986112 0.9270836 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0916357439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003341 0.000181 0.001310 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490581995 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 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 -0.000156921 -0.000055143 0.000146258 2 6 0.000313566 0.000018037 -0.000359076 3 6 -0.000592249 0.000043531 0.000052324 4 6 0.000171020 -0.000087805 -0.000129210 5 6 -0.000059573 0.000021037 0.000133508 6 6 0.000051695 0.000058633 -0.000127348 7 1 0.000034387 0.000033654 -0.000069862 8 1 -0.000063325 0.000017106 0.000050144 9 1 0.000048469 -0.000009189 -0.000023945 10 1 -0.000070034 -0.000014419 0.000048126 11 1 -0.000007226 -0.000003960 -0.000002229 12 1 0.000047930 -0.000010345 -0.000023019 13 6 0.000148916 0.000034537 -0.000011114 14 6 -0.000115964 0.000028255 -0.000012966 15 1 0.000006395 -0.000001950 -0.000008312 16 1 -0.000011874 0.000000679 -0.000006600 17 1 -0.000000268 0.000009088 0.000012315 18 1 0.000019870 -0.000008140 0.000006241 19 6 0.000128038 -0.000103361 0.000167087 20 1 -0.000038801 -0.000035510 -0.000032245 21 1 0.000029627 0.000047406 0.000032818 22 8 -0.000297046 -0.000029496 0.000108412 23 8 0.000413367 0.000047356 0.000048694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592249 RMS 0.000128287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384715 RMS 0.000048742 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00002 0.00265 0.00397 0.00475 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02373 0.02528 0.02837 0.03215 0.03509 Eigenvalues --- 0.03609 0.04079 0.04362 0.04645 0.05189 Eigenvalues --- 0.05189 0.05473 0.07201 0.07202 0.07503 Eigenvalues --- 0.07547 0.07945 0.08525 0.09195 0.09444 Eigenvalues --- 0.09547 0.10143 0.10659 0.10960 0.11804 Eigenvalues --- 0.11868 0.12633 0.14565 0.18599 0.18978 Eigenvalues --- 0.23119 0.25516 0.25786 0.25891 0.28657 Eigenvalues --- 0.29172 0.29886 0.30412 0.31507 0.31908 Eigenvalues --- 0.31965 0.32750 0.33967 0.35268 0.35270 Eigenvalues --- 0.35972 0.36064 0.37299 0.38793 0.39090 Eigenvalues --- 0.41526 0.41590 0.43833 Eigenvectors required to have negative eigenvalues: R8 R1 D32 D30 D48 1 -0.56261 -0.56097 0.17496 -0.17421 -0.15641 D36 R5 D53 D14 D58 1 0.15628 0.12383 -0.11811 0.11718 0.11218 RFO step: Lambda0=6.660054452D-13 Lambda=-1.30623169D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02311250 RMS(Int)= 0.00033689 Iteration 2 RMS(Cart)= 0.00042082 RMS(Int)= 0.00009109 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33507 -0.00004 0.00000 0.02337 0.02336 4.35844 R2 2.61386 -0.00009 0.00000 -0.00249 -0.00252 2.61135 R3 2.05781 0.00000 0.00000 -0.00036 -0.00036 2.05745 R4 2.86289 -0.00006 0.00000 -0.00125 -0.00121 2.86168 R5 2.61424 -0.00005 0.00000 -0.00023 -0.00028 2.61396 R6 2.04385 -0.00001 0.00000 -0.00071 -0.00071 2.04315 R7 2.63355 -0.00005 0.00000 -0.00239 -0.00239 2.63116 R8 4.36297 -0.00001 0.00000 -0.02518 -0.02519 4.33778 R9 2.04322 0.00002 0.00000 0.00069 0.00069 2.04391 R10 2.62961 0.00038 0.00000 0.00543 0.00542 2.63503 R11 2.61228 0.00008 0.00000 0.00245 0.00242 2.61470 R12 2.05774 0.00000 0.00000 0.00035 0.00035 2.05809 R13 2.86164 0.00006 0.00000 0.00111 0.00114 2.86279 R14 2.66721 0.00001 0.00000 0.00013 0.00007 2.66728 R15 2.05434 0.00000 0.00000 -0.00025 -0.00025 2.05409 R16 2.05425 0.00000 0.00000 0.00021 0.00021 2.05446 R17 2.94353 0.00003 0.00000 0.00002 0.00011 2.94364 R18 2.07542 0.00001 0.00000 -0.00066 -0.00066 2.07477 R19 2.07617 0.00001 0.00000 0.00056 0.00056 2.07673 R20 2.07567 -0.00002 0.00000 0.00056 0.00056 2.07623 R21 2.07640 -0.00001 0.00000 -0.00055 -0.00055 2.07585 R22 2.08726 -0.00001 0.00000 -0.00014 -0.00014 2.08712 R23 2.06650 0.00004 0.00000 0.00034 0.00034 2.06684 R24 2.68370 0.00012 0.00000 0.00229 0.00231 2.68601 R25 2.68516 -0.00004 0.00000 -0.00189 -0.00188 2.68328 A1 1.70236 -0.00001 0.00000 -0.00326 -0.00318 1.69918 A2 1.73597 -0.00003 0.00000 -0.00619 -0.00615 1.72982 A3 1.64723 -0.00001 0.00000 0.00535 0.00521 1.65244 A4 2.07666 -0.00001 0.00000 0.00215 0.00211 2.07877 A5 2.10383 0.00003 0.00000 -0.00411 -0.00423 2.09960 A6 2.02330 0.00000 0.00000 0.00366 0.00382 2.02711 A7 1.87187 -0.00001 0.00000 -0.00677 -0.00692 1.86494 A8 1.55051 -0.00001 0.00000 -0.00385 -0.00374 1.54677 A9 1.78636 -0.00010 0.00000 -0.01306 -0.01299 1.77338 A10 2.21807 0.00003 0.00000 0.00607 0.00590 2.22397 A11 1.90078 0.00002 0.00000 0.00373 0.00373 1.90451 A12 2.03094 0.00002 0.00000 0.00265 0.00252 2.03347 A13 1.86476 0.00003 0.00000 0.00687 0.00672 1.87148 A14 2.22351 -0.00003 0.00000 -0.00499 -0.00517 2.21834 A15 1.90271 -0.00007 0.00000 -0.00428 -0.00426 1.89846 A16 1.54026 0.00003 0.00000 0.00566 0.00577 1.54603 A17 1.78556 0.00004 0.00000 0.01012 0.01020 1.79576 A18 2.03374 0.00006 0.00000 -0.00236 -0.00248 2.03126 A19 1.69557 -0.00002 0.00000 0.00204 0.00213 1.69769 A20 1.73602 0.00005 0.00000 0.00706 0.00710 1.74312 A21 1.64033 -0.00001 0.00000 -0.00521 -0.00535 1.63498 A22 2.07742 -0.00001 0.00000 -0.00246 -0.00250 2.07493 A23 2.10803 -0.00002 0.00000 0.00437 0.00425 2.11228 A24 2.02405 0.00002 0.00000 -0.00343 -0.00327 2.02078 A25 2.06986 -0.00003 0.00000 -0.00081 -0.00092 2.06894 A26 2.09631 0.00000 0.00000 -0.00140 -0.00136 2.09495 A27 2.09005 0.00002 0.00000 0.00033 0.00037 2.09042 A28 2.06796 0.00004 0.00000 0.00080 0.00068 2.06865 A29 2.09724 -0.00002 0.00000 0.00093 0.00098 2.09822 A30 2.09053 -0.00002 0.00000 -0.00046 -0.00041 2.09013 A31 1.96921 0.00002 0.00000 0.00093 0.00049 1.96970 A32 1.92306 0.00000 0.00000 0.00345 0.00359 1.92665 A33 1.88508 -0.00001 0.00000 -0.00406 -0.00393 1.88115 A34 1.93646 -0.00001 0.00000 -0.00023 -0.00010 1.93636 A35 1.90581 -0.00001 0.00000 -0.00123 -0.00110 1.90470 A36 1.83882 0.00000 0.00000 0.00095 0.00089 1.83971 A37 1.96906 -0.00002 0.00000 -0.00125 -0.00170 1.96736 A38 1.92255 0.00000 0.00000 -0.00340 -0.00326 1.91929 A39 1.88682 0.00000 0.00000 0.00421 0.00434 1.89116 A40 1.93699 0.00000 0.00000 0.00016 0.00027 1.93726 A41 1.90533 0.00002 0.00000 0.00145 0.00158 1.90691 A42 1.83766 0.00000 0.00000 -0.00095 -0.00101 1.83665 A43 1.92973 0.00001 0.00000 0.00049 0.00049 1.93022 A44 1.91813 0.00000 0.00000 -0.00056 -0.00055 1.91757 A45 1.91819 -0.00002 0.00000 -0.00088 -0.00087 1.91731 A46 1.91295 0.00003 0.00000 -0.00153 -0.00154 1.91141 A47 1.91100 0.00007 0.00000 0.00310 0.00309 1.91409 A48 1.87298 -0.00010 0.00000 -0.00064 -0.00064 1.87234 A49 1.84758 0.00012 0.00000 -0.00027 -0.00028 1.84730 A50 1.84685 0.00004 0.00000 0.00281 0.00278 1.84962 D1 0.99196 0.00000 0.00000 -0.02039 -0.02027 0.97168 D2 -3.04499 0.00002 0.00000 -0.01686 -0.01688 -3.06187 D3 -1.00714 0.00003 0.00000 -0.01619 -0.01620 -1.02334 D4 3.10678 -0.00002 0.00000 -0.02062 -0.02047 3.08631 D5 -0.93016 0.00000 0.00000 -0.01710 -0.01708 -0.94724 D6 1.10769 0.00001 0.00000 -0.01642 -0.01641 1.09128 D7 -1.13063 -0.00002 0.00000 -0.01671 -0.01645 -1.14708 D8 1.11561 0.00000 0.00000 -0.01318 -0.01306 1.10256 D9 -3.12973 0.00000 0.00000 -0.01251 -0.01238 3.14108 D10 -1.15295 -0.00003 0.00000 -0.00698 -0.00693 -1.15987 D11 1.73860 -0.00003 0.00000 -0.00136 -0.00130 1.73730 D12 -2.98978 0.00001 0.00000 0.00168 0.00166 -2.98811 D13 -0.09823 0.00001 0.00000 0.00730 0.00729 -0.09094 D14 0.58615 -0.00004 0.00000 -0.00364 -0.00371 0.58243 D15 -2.80549 -0.00003 0.00000 0.00198 0.00191 -2.80358 D16 1.20837 0.00002 0.00000 -0.03819 -0.03821 1.17015 D17 -0.96658 0.00001 0.00000 -0.04122 -0.04120 -1.00778 D18 -2.96661 0.00001 0.00000 -0.04192 -0.04197 -3.00857 D19 -0.56169 0.00003 0.00000 -0.03684 -0.03684 -0.59853 D20 -2.73664 0.00002 0.00000 -0.03987 -0.03983 -2.77647 D21 1.54652 0.00002 0.00000 -0.04057 -0.04059 1.50593 D22 3.00159 -0.00001 0.00000 -0.04172 -0.04173 2.95985 D23 0.82663 -0.00002 0.00000 -0.04475 -0.04472 0.78191 D24 -1.17339 -0.00002 0.00000 -0.04545 -0.04549 -1.21888 D25 0.00509 0.00001 0.00000 0.02410 0.02410 0.02918 D26 1.76836 0.00007 0.00000 0.03515 0.03504 1.80340 D27 -1.91249 -0.00001 0.00000 0.01112 0.01109 -1.90140 D28 -1.77533 0.00002 0.00000 0.03204 0.03215 -1.74318 D29 -0.01206 0.00008 0.00000 0.04309 0.04309 0.03103 D30 2.59028 0.00000 0.00000 0.01906 0.01914 2.60941 D31 1.92610 -0.00009 0.00000 0.00752 0.00756 1.93366 D32 -2.59381 -0.00004 0.00000 0.01858 0.01850 -2.57531 D33 0.00852 -0.00011 0.00000 -0.00546 -0.00545 0.00308 D34 2.15696 0.00003 0.00000 -0.01037 -0.01046 2.14650 D35 0.17913 0.00008 0.00000 0.00191 0.00194 0.18107 D36 -2.46998 -0.00003 0.00000 -0.02083 -0.02080 -2.49078 D37 -1.00071 0.00001 0.00000 -0.02078 -0.02089 -1.02160 D38 -3.11450 0.00001 0.00000 -0.02051 -0.02064 -3.13514 D39 1.12369 -0.00002 0.00000 -0.01698 -0.01723 1.10646 D40 3.03575 0.00002 0.00000 -0.01893 -0.01892 3.01683 D41 0.92197 0.00002 0.00000 -0.01866 -0.01868 0.90329 D42 -1.12303 -0.00001 0.00000 -0.01513 -0.01526 -1.13830 D43 0.99748 -0.00005 0.00000 -0.01857 -0.01857 0.97891 D44 -1.11630 -0.00005 0.00000 -0.01830 -0.01832 -1.13463 D45 3.12188 -0.00007 0.00000 -0.01478 -0.01491 3.10697 D46 -0.19245 0.00009 0.00000 0.00623 0.00621 -0.18624 D47 -2.16265 0.00007 0.00000 -0.00458 -0.00447 -2.16712 D48 2.47572 0.00000 0.00000 -0.01570 -0.01571 2.46001 D49 1.15129 -0.00004 0.00000 -0.00650 -0.00656 1.14473 D50 -1.74238 -0.00002 0.00000 0.00194 0.00187 -1.74051 D51 2.98426 0.00000 0.00000 0.00237 0.00239 2.98665 D52 0.09059 0.00003 0.00000 0.01081 0.01082 0.10141 D53 -0.57636 -0.00001 0.00000 -0.00257 -0.00249 -0.57885 D54 2.81315 0.00001 0.00000 0.00587 0.00594 2.81910 D55 -1.21876 0.00004 0.00000 -0.03776 -0.03772 -1.25648 D56 0.95638 0.00003 0.00000 -0.04107 -0.04108 0.91530 D57 2.95573 0.00003 0.00000 -0.04166 -0.04161 2.91411 D58 0.53983 0.00000 0.00000 -0.03777 -0.03777 0.50207 D59 2.71497 -0.00001 0.00000 -0.04109 -0.04113 2.67384 D60 -1.56887 -0.00001 0.00000 -0.04168 -0.04166 -1.61053 D61 -3.00862 -0.00002 0.00000 -0.04242 -0.04239 -3.05101 D62 -0.83348 -0.00003 0.00000 -0.04573 -0.04575 -0.87923 D63 1.16587 -0.00003 0.00000 -0.04632 -0.04628 1.11958 D64 -0.00214 0.00004 0.00000 0.02273 0.02273 0.02059 D65 -2.89467 0.00003 0.00000 0.01692 0.01692 -2.87775 D66 2.89244 0.00001 0.00000 0.01406 0.01407 2.90651 D67 -0.00009 0.00001 0.00000 0.00826 0.00826 0.00817 D68 0.01304 -0.00002 0.00000 0.05280 0.05279 0.06582 D69 -2.15419 -0.00001 0.00000 0.05809 0.05813 -2.09606 D70 2.11115 -0.00002 0.00000 0.05830 0.05827 2.16941 D71 2.18064 -0.00001 0.00000 0.05787 0.05782 2.23846 D72 0.01342 0.00001 0.00000 0.06316 0.06316 0.07658 D73 -2.00443 0.00000 0.00000 0.06337 0.06330 -1.94113 D74 -2.08331 -0.00001 0.00000 0.05817 0.05819 -2.02512 D75 2.03265 0.00000 0.00000 0.06346 0.06353 2.09618 D76 0.01480 -0.00001 0.00000 0.06366 0.06367 0.07847 D77 1.78859 -0.00010 0.00000 0.00045 0.00044 1.78903 D78 -2.37049 -0.00006 0.00000 -0.00029 -0.00029 -2.37079 D79 -0.29671 -0.00002 0.00000 0.00221 0.00218 -0.29452 D80 -1.78350 -0.00001 0.00000 -0.00347 -0.00347 -1.78697 D81 2.37680 -0.00005 0.00000 -0.00551 -0.00551 2.37129 D82 0.30176 -0.00007 0.00000 -0.00502 -0.00500 0.29676 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.108720 0.001800 NO RMS Displacement 0.023109 0.001200 NO Predicted change in Energy=-7.045487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188118 0.356806 0.026536 2 6 0 -1.376014 -0.337383 -1.219975 3 6 0 -1.374261 -1.720291 -1.189306 4 6 0 -3.208263 -2.375690 0.025599 5 6 0 -2.885834 -1.716659 1.198705 6 6 0 -2.863168 -0.305382 1.195068 7 1 0 -1.690027 -2.390774 -1.977076 8 1 0 -1.716600 0.301593 -2.022892 9 1 0 -2.382883 0.228640 2.011212 10 1 0 -3.086442 -3.456947 -0.020949 11 1 0 -2.429739 -2.261679 2.021173 12 1 0 -3.035570 1.433222 -0.032162 13 6 0 -4.218374 -0.223703 -0.919397 14 6 0 -4.194419 -1.780733 -0.958531 15 1 0 -4.092916 0.196176 -1.926068 16 1 0 -5.209288 0.112947 -0.584039 17 1 0 -3.979392 -2.145798 -1.972246 18 1 0 -5.195604 -2.164600 -0.719857 19 6 0 0.486493 -0.999252 -0.155800 20 1 0 1.378228 -1.014150 -0.807267 21 1 0 0.779953 -0.971083 0.897442 22 8 0 -0.312612 0.137077 -0.456626 23 8 0 -0.308322 -2.150299 -0.399865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306385 0.000000 3 C 3.013749 1.383249 0.000000 4 C 2.732571 3.010530 2.295454 0.000000 5 C 2.400961 3.167330 2.826211 1.383641 0.000000 6 C 1.381866 2.836386 3.147070 2.402692 1.411464 7 H 3.715902 2.210932 1.081590 2.513160 3.459764 8 H 2.523603 1.081187 2.213612 3.686356 3.977328 9 H 2.145639 3.431434 3.880589 3.377344 2.167329 10 H 3.815404 3.754319 2.704182 1.089093 2.134573 11 H 3.377896 3.913859 3.422618 2.145091 1.086979 12 H 1.088755 2.701864 3.747476 3.813262 3.385145 13 C 1.514334 2.860469 3.225152 2.558200 2.913921 14 C 2.559702 3.177266 2.830230 1.514921 2.523919 15 H 2.158037 2.857413 3.406868 3.347552 3.857485 16 H 2.125416 3.911675 4.293547 3.251011 3.453125 17 H 3.299132 3.257891 2.753318 2.153804 3.381562 18 H 3.308260 4.263579 3.875623 2.133022 3.035880 19 C 3.921085 2.244876 2.247317 3.946988 3.704315 20 H 4.840069 2.866040 2.867191 4.856270 4.764417 21 H 4.274033 3.087592 3.091354 4.317279 3.752951 22 O 2.924083 1.392349 2.261356 3.864108 3.577419 23 O 3.841955 2.258143 1.394399 2.939640 3.063828 6 7 8 9 10 6 C 0.000000 7 H 3.973363 0.000000 8 H 3.469626 2.692887 0.000000 9 H 1.087172 4.821599 4.089407 0.000000 10 H 3.385397 2.629284 4.473351 4.267110 0.000000 11 H 2.167351 4.068148 4.840805 2.490780 2.455643 12 H 2.135078 4.496233 2.642588 2.460162 4.890446 13 C 2.512811 3.493911 2.784333 3.487421 3.541517 14 C 2.930338 2.771563 3.407129 4.017290 2.217288 15 H 3.391951 3.531116 2.380622 4.292719 4.241200 16 H 2.973970 4.538101 3.782162 3.838916 4.191382 17 H 3.829486 2.302439 3.333543 4.904562 2.514762 18 H 3.544557 3.731062 4.459088 4.593226 2.570447 19 C 3.677843 3.160793 3.167309 3.799603 4.338700 20 H 4.743536 3.560581 3.575875 4.861513 5.149644 21 H 3.715382 4.047119 4.047325 3.561369 4.687427 22 O 3.070699 3.255621 2.109843 3.222519 4.560806 23 O 3.531964 2.110575 3.260251 3.971958 3.093357 11 12 13 14 15 11 H 0.000000 12 H 4.270305 0.000000 13 C 3.999939 2.220723 0.000000 14 C 3.496289 3.539858 1.557706 0.000000 15 H 4.938412 2.497026 1.097919 2.203316 0.000000 16 H 4.489083 2.602449 1.098958 2.180878 1.747643 17 H 4.285119 4.179008 2.204553 1.098693 2.345179 18 H 3.895212 4.252409 2.182172 1.098494 2.871259 19 C 3.851927 4.282189 4.829113 4.813109 5.053106 20 H 4.904795 5.106078 5.653259 5.627159 5.714019 21 H 3.637380 4.604678 5.370545 5.370712 5.751482 22 O 4.046695 3.045433 3.949594 4.358707 4.056285 23 O 3.220907 4.518264 4.389783 3.943404 4.707269 16 17 18 19 20 16 H 0.000000 17 H 2.922617 0.000000 18 H 2.281634 1.745853 0.000000 19 C 5.819131 4.955620 5.827728 0.000000 20 H 6.686968 5.598383 6.674312 1.104456 0.000000 21 H 6.264256 5.680354 6.304555 1.093724 1.807158 22 O 4.898392 4.577542 5.404684 1.421376 2.075382 23 O 5.401450 3.993639 4.897767 1.419932 2.073948 21 22 23 21 H 0.000000 22 O 2.062818 0.000000 23 O 2.063468 2.288084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.091834 -1.364507 0.302274 2 6 0 -0.754694 -0.682224 -0.899489 3 6 0 -0.755047 0.700931 -0.883339 4 6 0 1.112987 1.367815 0.272005 5 6 0 0.823772 0.721369 1.460670 6 6 0 0.800472 -0.689853 1.472532 7 1 0 -0.461538 1.362882 -1.686775 8 1 0 -0.437305 -1.329834 -1.704989 9 1 0 0.343369 -1.214941 2.307567 10 1 0 0.990305 2.448605 0.217560 11 1 0 0.391440 1.275313 2.289981 12 1 0 0.937269 -2.441376 0.259266 13 6 0 2.095016 -0.794672 -0.678604 14 6 0 2.070552 0.761876 -0.733428 15 1 0 1.940842 -1.225023 -1.676830 16 1 0 3.094930 -1.128454 -0.368009 17 1 0 1.826946 1.116413 -1.744410 18 1 0 3.078262 1.147548 -0.527347 19 6 0 -2.585957 -0.007939 0.210146 20 1 0 -3.495838 0.000717 -0.415844 21 1 0 -2.849380 -0.024838 1.271538 22 8 0 -1.796156 -1.147911 -0.101285 23 8 0 -1.797959 1.139938 -0.068503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532895 0.9994154 0.9279242 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1809942589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001055 0.000382 -0.000479 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490532878 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 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 0.000068423 0.000155439 -0.000453971 2 6 -0.000671367 0.000117001 0.000617506 3 6 0.001524756 -0.000061784 -0.000041217 4 6 -0.000177123 0.000005551 0.000445877 5 6 -0.000031632 -0.000102987 -0.000507588 6 6 0.000131081 -0.000158979 0.000491371 7 1 -0.000201813 -0.000066136 0.000172574 8 1 0.000259119 -0.000053168 -0.000134164 9 1 -0.000025130 -0.000026075 -0.000009119 10 1 0.000205406 0.000044855 -0.000109816 11 1 -0.000038005 -0.000029737 0.000051336 12 1 -0.000168659 0.000047225 0.000085324 13 6 -0.000264787 -0.000126354 0.000035635 14 6 0.000198486 0.000174801 -0.000035467 15 1 0.000162334 -0.000037107 -0.000035103 16 1 -0.000019894 -0.000011238 -0.000162682 17 1 -0.000161864 0.000005068 -0.000018491 18 1 -0.000037426 0.000080746 0.000197308 19 6 -0.000285218 0.000352488 -0.000414534 20 1 0.000074318 0.000129970 0.000064597 21 1 -0.000063110 -0.000149026 -0.000062538 22 8 0.000405732 -0.000099514 -0.000088391 23 8 -0.000883628 -0.000191038 -0.000088446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524756 RMS 0.000299453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832938 RMS 0.000113704 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00003 0.00096 0.00313 0.00450 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02374 0.02528 0.02837 0.03215 0.03513 Eigenvalues --- 0.03610 0.04079 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07201 0.07503 Eigenvalues --- 0.07545 0.07943 0.08524 0.09188 0.09447 Eigenvalues --- 0.09544 0.10109 0.10658 0.10961 0.11802 Eigenvalues --- 0.11866 0.12634 0.14562 0.18590 0.18975 Eigenvalues --- 0.23125 0.25512 0.25774 0.25879 0.28651 Eigenvalues --- 0.29184 0.29886 0.30411 0.31507 0.31907 Eigenvalues --- 0.31963 0.32740 0.33960 0.35268 0.35270 Eigenvalues --- 0.35972 0.36063 0.37241 0.38793 0.39079 Eigenvalues --- 0.41519 0.41585 0.43832 Eigenvectors required to have negative eigenvalues: R8 R1 D30 D32 D48 1 -0.56218 -0.56097 -0.17531 0.17488 -0.15437 D36 R5 D53 D14 D58 1 0.15393 0.12383 -0.11855 0.11692 0.11261 RFO step: Lambda0=5.621121678D-08 Lambda=-1.17005252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05714998 RMS(Int)= 0.00194852 Iteration 2 RMS(Cart)= 0.00251363 RMS(Int)= 0.00053016 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00053015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35844 0.00005 0.00000 0.05492 0.05489 4.41333 R2 2.61135 0.00041 0.00000 -0.00195 -0.00180 2.60955 R3 2.05745 0.00002 0.00000 0.00022 0.00022 2.05767 R4 2.86168 0.00007 0.00000 -0.00109 -0.00113 2.86055 R5 2.61396 0.00013 0.00000 -0.00048 -0.00097 2.61299 R6 2.04315 -0.00001 0.00000 -0.00104 -0.00104 2.04211 R7 2.63116 -0.00006 0.00000 -0.00925 -0.00921 2.62195 R8 4.33778 0.00008 0.00000 -0.04515 -0.04523 4.29254 R9 2.04391 -0.00003 0.00000 0.00047 0.00047 2.04438 R10 2.63503 -0.00083 0.00000 0.00372 0.00348 2.63851 R11 2.61470 -0.00035 0.00000 0.00194 0.00207 2.61677 R12 2.05809 -0.00002 0.00000 -0.00021 -0.00021 2.05788 R13 2.86279 0.00004 0.00000 0.00093 0.00089 2.86368 R14 2.66728 0.00000 0.00000 -0.00008 0.00020 2.66748 R15 2.05409 0.00004 0.00000 -0.00001 -0.00001 2.05409 R16 2.05446 -0.00003 0.00000 0.00036 0.00036 2.05482 R17 2.94364 -0.00019 0.00000 0.00077 0.00067 2.94431 R18 2.07477 0.00004 0.00000 0.00126 0.00126 2.07602 R19 2.07673 -0.00003 0.00000 -0.00004 -0.00004 2.07669 R20 2.07623 -0.00002 0.00000 -0.00115 -0.00115 2.07508 R21 2.07585 0.00005 0.00000 -0.00002 -0.00002 2.07584 R22 2.08712 0.00002 0.00000 -0.00122 -0.00122 2.08590 R23 2.06684 -0.00008 0.00000 0.00106 0.00106 2.06790 R24 2.68601 -0.00033 0.00000 0.00488 0.00522 2.69124 R25 2.68328 0.00014 0.00000 -0.00229 -0.00215 2.68114 A1 1.69918 -0.00006 0.00000 -0.01247 -0.01210 1.68708 A2 1.72982 0.00006 0.00000 0.01008 0.01026 1.74007 A3 1.65244 0.00006 0.00000 -0.02655 -0.02690 1.62554 A4 2.07877 0.00003 0.00000 -0.00021 -0.00014 2.07863 A5 2.09960 -0.00004 0.00000 0.01628 0.01518 2.11479 A6 2.02711 -0.00002 0.00000 -0.00384 -0.00330 2.02381 A7 1.86494 0.00004 0.00000 -0.01218 -0.01328 1.85167 A8 1.54677 0.00004 0.00000 -0.02680 -0.02633 1.52044 A9 1.77338 0.00012 0.00000 0.02361 0.02440 1.79778 A10 2.22397 -0.00004 0.00000 0.00652 0.00613 2.23011 A11 1.90451 -0.00004 0.00000 0.00378 0.00364 1.90815 A12 2.03347 -0.00001 0.00000 -0.00021 0.00007 2.03354 A13 1.87148 -0.00007 0.00000 0.01337 0.01242 1.88390 A14 2.21834 0.00001 0.00000 -0.00856 -0.00885 2.20949 A15 1.89846 0.00019 0.00000 0.00117 0.00079 1.89924 A16 1.54603 -0.00005 0.00000 0.02197 0.02239 1.56842 A17 1.79576 -0.00011 0.00000 -0.00806 -0.00730 1.78847 A18 2.03126 -0.00009 0.00000 -0.00936 -0.00923 2.02203 A19 1.69769 0.00002 0.00000 0.01945 0.01980 1.71749 A20 1.74312 -0.00009 0.00000 -0.01241 -0.01219 1.73093 A21 1.63498 0.00004 0.00000 0.02358 0.02324 1.65822 A22 2.07493 0.00001 0.00000 0.00059 0.00064 2.07557 A23 2.11228 -0.00002 0.00000 -0.01531 -0.01646 2.09583 A24 2.02078 0.00003 0.00000 0.00176 0.00229 2.02308 A25 2.06894 0.00012 0.00000 -0.00413 -0.00471 2.06424 A26 2.09495 -0.00006 0.00000 0.00415 0.00442 2.09937 A27 2.09042 -0.00005 0.00000 0.00082 0.00112 2.09154 A28 2.06865 -0.00013 0.00000 0.00482 0.00427 2.07292 A29 2.09822 0.00008 0.00000 -0.00413 -0.00387 2.09435 A30 2.09013 0.00005 0.00000 -0.00060 -0.00032 2.08981 A31 1.96970 -0.00008 0.00000 0.00163 -0.00116 1.96854 A32 1.92665 0.00001 0.00000 -0.00612 -0.00521 1.92144 A33 1.88115 0.00007 0.00000 0.00739 0.00821 1.88936 A34 1.93636 0.00002 0.00000 0.00107 0.00181 1.93816 A35 1.90470 -0.00001 0.00000 0.00008 0.00099 1.90569 A36 1.83971 -0.00001 0.00000 -0.00416 -0.00458 1.83513 A37 1.96736 0.00014 0.00000 0.00318 0.00034 1.96770 A38 1.91929 0.00001 0.00000 0.00458 0.00551 1.92481 A39 1.89116 -0.00005 0.00000 -0.00915 -0.00832 1.88284 A40 1.93726 -0.00008 0.00000 -0.00170 -0.00094 1.93632 A41 1.90691 -0.00006 0.00000 -0.00123 -0.00032 1.90659 A42 1.83665 0.00004 0.00000 0.00409 0.00367 1.84032 A43 1.93022 -0.00002 0.00000 -0.00278 -0.00280 1.92742 A44 1.91757 -0.00006 0.00000 -0.00033 -0.00007 1.91750 A45 1.91731 0.00010 0.00000 -0.00087 -0.00065 1.91666 A46 1.91141 -0.00002 0.00000 -0.00429 -0.00420 1.90721 A47 1.91409 -0.00022 0.00000 0.00363 0.00377 1.91786 A48 1.87234 0.00023 0.00000 0.00487 0.00414 1.87648 A49 1.84730 -0.00023 0.00000 0.00694 0.00590 1.85320 A50 1.84962 -0.00018 0.00000 0.00897 0.00727 1.85689 D1 0.97168 -0.00001 0.00000 0.05380 0.05354 1.02522 D2 -3.06187 -0.00003 0.00000 0.04824 0.04832 -3.01354 D3 -1.02334 -0.00002 0.00000 0.04400 0.04412 -0.97923 D4 3.08631 0.00002 0.00000 0.05277 0.05265 3.13896 D5 -0.94724 0.00000 0.00000 0.04721 0.04743 -0.89981 D6 1.09128 0.00001 0.00000 0.04297 0.04323 1.13451 D7 -1.14708 0.00003 0.00000 0.04466 0.04496 -1.10212 D8 1.10256 0.00001 0.00000 0.03910 0.03975 1.14230 D9 3.14108 0.00001 0.00000 0.03486 0.03554 -3.10657 D10 -1.15987 0.00000 0.00000 0.01694 0.01727 -1.14260 D11 1.73730 0.00000 0.00000 0.01727 0.01766 1.75496 D12 -2.98811 -0.00003 0.00000 0.01273 0.01261 -2.97551 D13 -0.09094 -0.00003 0.00000 0.01305 0.01299 -0.07795 D14 0.58243 0.00003 0.00000 -0.01831 -0.01879 0.56364 D15 -2.80358 0.00003 0.00000 -0.01798 -0.01841 -2.82199 D16 1.17015 -0.00001 0.00000 0.07764 0.07715 1.24730 D17 -1.00778 0.00001 0.00000 0.07973 0.07963 -0.92815 D18 -3.00857 -0.00003 0.00000 0.08377 0.08327 -2.92531 D19 -0.59853 0.00003 0.00000 0.10529 0.10527 -0.49325 D20 -2.77647 0.00005 0.00000 0.10738 0.10776 -2.66870 D21 1.50593 0.00001 0.00000 0.11142 0.11140 1.61733 D22 2.95985 0.00008 0.00000 0.07446 0.07424 3.03410 D23 0.78191 0.00010 0.00000 0.07655 0.07673 0.85864 D24 -1.21888 0.00006 0.00000 0.08059 0.08037 -1.13851 D25 0.02918 -0.00004 0.00000 -0.06432 -0.06426 -0.03508 D26 1.80340 -0.00016 0.00000 -0.02775 -0.02811 1.77529 D27 -1.90140 0.00004 0.00000 -0.06198 -0.06219 -1.96359 D28 -1.74318 -0.00011 0.00000 -0.02110 -0.02065 -1.76384 D29 0.03103 -0.00023 0.00000 0.01547 0.01549 0.04653 D30 2.60941 -0.00003 0.00000 -0.01876 -0.01858 2.59083 D31 1.93366 0.00009 0.00000 -0.04134 -0.04102 1.89264 D32 -2.57531 -0.00002 0.00000 -0.00476 -0.00487 -2.58018 D33 0.00308 0.00017 0.00000 -0.03900 -0.03895 -0.03587 D34 2.14650 -0.00001 0.00000 -0.01485 -0.01555 2.13095 D35 0.18107 -0.00009 0.00000 -0.01347 -0.01341 0.16766 D36 -2.49078 0.00009 0.00000 -0.03338 -0.03314 -2.52392 D37 -1.02160 -0.00005 0.00000 0.05666 0.05687 -0.96473 D38 -3.13514 -0.00004 0.00000 0.05374 0.05387 -3.08127 D39 1.10646 -0.00006 0.00000 0.04855 0.04831 1.15477 D40 3.01683 -0.00003 0.00000 0.05464 0.05461 3.07145 D41 0.90329 -0.00002 0.00000 0.05172 0.05161 0.95490 D42 -1.13830 -0.00004 0.00000 0.04653 0.04605 -1.09224 D43 0.97891 0.00009 0.00000 0.05963 0.05934 1.03826 D44 -1.13463 0.00010 0.00000 0.05671 0.05634 -1.07829 D45 3.10697 0.00008 0.00000 0.05153 0.05078 -3.12543 D46 -0.18624 -0.00015 0.00000 0.07456 0.07456 -0.11169 D47 -2.16712 -0.00009 0.00000 0.06280 0.06368 -2.10345 D48 2.46001 0.00005 0.00000 0.04428 0.04426 2.50427 D49 1.14473 0.00008 0.00000 0.01363 0.01324 1.15797 D50 -1.74051 0.00002 0.00000 0.00989 0.00945 -1.73106 D51 2.98665 -0.00002 0.00000 0.01102 0.01114 2.99778 D52 0.10141 -0.00007 0.00000 0.00728 0.00735 0.10876 D53 -0.57885 0.00003 0.00000 -0.02321 -0.02269 -0.60154 D54 2.81910 -0.00003 0.00000 -0.02695 -0.02647 2.79262 D55 -1.25648 0.00000 0.00000 0.07403 0.07447 -1.18201 D56 0.91530 0.00000 0.00000 0.07758 0.07768 0.99298 D57 2.91411 0.00002 0.00000 0.07983 0.08035 2.99446 D58 0.50207 0.00004 0.00000 0.10897 0.10888 0.61095 D59 2.67384 0.00004 0.00000 0.11252 0.11209 2.78594 D60 -1.61053 0.00006 0.00000 0.11478 0.11476 -1.49576 D61 -3.05101 0.00008 0.00000 0.07564 0.07583 -2.97518 D62 -0.87923 0.00008 0.00000 0.07919 0.07904 -0.80019 D63 1.11958 0.00010 0.00000 0.08145 0.08171 1.20129 D64 0.02059 -0.00003 0.00000 -0.02091 -0.02089 -0.00030 D65 -2.87775 -0.00003 0.00000 -0.02072 -0.02076 -2.89851 D66 2.90651 0.00002 0.00000 -0.01667 -0.01662 2.88989 D67 0.00817 0.00002 0.00000 -0.01649 -0.01649 -0.00832 D68 0.06582 -0.00002 0.00000 -0.13905 -0.13901 -0.07319 D69 -2.09606 -0.00007 0.00000 -0.14613 -0.14580 -2.24186 D70 2.16941 -0.00004 0.00000 -0.14940 -0.14953 2.01988 D71 2.23846 -0.00005 0.00000 -0.14508 -0.14537 2.09309 D72 0.07658 -0.00010 0.00000 -0.15216 -0.15216 -0.07558 D73 -1.94113 -0.00007 0.00000 -0.15543 -0.15589 -2.09702 D74 -2.02512 -0.00005 0.00000 -0.14946 -0.14931 -2.17443 D75 2.09618 -0.00010 0.00000 -0.15655 -0.15610 1.94008 D76 0.07847 -0.00007 0.00000 -0.15982 -0.15983 -0.08136 D77 1.78903 0.00020 0.00000 0.06138 0.06127 1.85030 D78 -2.37079 0.00012 0.00000 0.05495 0.05507 -2.31572 D79 -0.29452 -0.00002 0.00000 0.05974 0.05964 -0.23488 D80 -1.78697 0.00003 0.00000 -0.08523 -0.08505 -1.87202 D81 2.37129 0.00013 0.00000 -0.08355 -0.08358 2.28771 D82 0.29676 0.00015 0.00000 -0.08324 -0.08306 0.21370 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.269953 0.001800 NO RMS Displacement 0.057158 0.001200 NO Predicted change in Energy=-8.578952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221825 0.363339 0.033362 2 6 0 -1.362940 -0.307418 -1.211176 3 6 0 -1.390727 -1.689783 -1.226886 4 6 0 -3.164705 -2.368121 0.019166 5 6 0 -2.850579 -1.707563 1.194956 6 6 0 -2.881538 -0.296334 1.197817 7 1 0 -1.725237 -2.318915 -2.040934 8 1 0 -1.702399 0.370302 -1.981396 9 1 0 -2.427711 0.251445 2.020217 10 1 0 -3.014074 -3.445214 -0.036196 11 1 0 -2.366883 -2.239531 2.010165 12 1 0 -3.097368 1.443812 -0.018841 13 6 0 -4.201927 -0.238977 -0.950516 14 6 0 -4.210290 -1.796658 -0.917100 15 1 0 -3.996275 0.132851 -1.963600 16 1 0 -5.206860 0.132927 -0.706671 17 1 0 -4.085286 -2.211568 -1.926068 18 1 0 -5.194601 -2.146140 -0.577004 19 6 0 0.478557 -1.038635 -0.148762 20 1 0 1.404879 -1.028559 -0.748945 21 1 0 0.715601 -1.060431 0.919318 22 8 0 -0.296057 0.121674 -0.434820 23 8 0 -0.304927 -2.170468 -0.492405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335432 0.000000 3 C 3.025963 1.382734 0.000000 4 C 2.732094 3.001099 2.271517 0.000000 5 C 2.403281 3.156414 2.827862 1.384736 0.000000 6 C 1.380913 2.847720 3.169133 2.400354 1.411572 7 H 3.706341 2.205874 1.081840 2.513663 3.480105 8 H 2.523480 1.080637 2.215937 3.693176 3.965483 9 H 2.142599 3.447893 3.922676 3.377794 2.167391 10 H 3.814850 3.735316 2.671055 1.088984 2.135860 11 H 3.378403 3.888187 3.425435 2.148751 1.086976 12 H 1.088870 2.738012 3.767150 3.812717 3.386056 13 C 1.513738 2.851750 3.175542 2.559173 2.930177 14 C 2.558521 3.226719 2.838542 1.515392 2.513471 15 H 2.154241 2.773884 3.263988 3.298140 3.830956 16 H 2.130986 3.901814 4.260958 3.309452 3.543395 17 H 3.348892 3.398239 2.832272 2.157757 3.394012 18 H 3.249904 4.297057 3.885880 2.127245 2.970965 19 C 3.961253 2.248225 2.254012 3.881893 3.651875 20 H 4.894463 2.897331 2.912226 4.823435 4.727443 21 H 4.279645 3.070238 3.072279 4.192506 3.634886 22 O 2.972829 1.387475 2.259878 3.825484 3.539472 23 O 3.899346 2.259863 1.396239 2.911891 3.088983 6 7 8 9 10 6 C 0.000000 7 H 3.989659 0.000000 8 H 3.455745 2.689974 0.000000 9 H 1.087365 4.857280 4.068552 0.000000 10 H 3.384642 2.636024 4.479114 4.270591 0.000000 11 H 2.168131 4.102367 4.815115 2.491738 2.461732 12 H 2.134232 4.486616 2.636282 2.455186 4.889767 13 C 2.522311 3.413085 2.771566 3.494798 3.539341 14 C 2.913662 2.776913 3.481086 4.000018 2.219158 15 H 3.379555 3.342866 2.306202 4.283136 4.181166 16 H 3.036192 4.462453 3.736645 3.895335 4.249817 17 H 3.856915 2.365280 3.513868 4.938336 2.498198 18 H 3.452829 3.769539 4.527723 4.488836 2.595142 19 C 3.695203 3.174294 3.178085 3.849049 4.242967 20 H 4.764390 3.623794 3.623662 4.898512 5.086785 21 H 3.687929 4.037891 4.038299 3.579583 4.528871 22 O 3.086252 3.252481 2.105115 3.253921 4.502134 23 O 3.606682 2.106480 3.259684 4.084746 3.028627 11 12 13 14 15 11 H 0.000000 12 H 4.268195 0.000000 13 C 4.016869 2.218074 0.000000 14 C 3.487573 3.542049 1.558061 0.000000 15 H 4.906518 2.511721 1.098585 2.205440 0.000000 16 H 4.590776 2.577108 1.098937 2.181910 1.745103 17 H 4.295070 4.239730 2.203729 1.098086 2.346408 18 H 3.833817 4.194960 2.182242 1.098486 2.924454 19 C 3.768242 4.355074 4.815517 4.811469 4.968918 20 H 4.827560 5.188053 5.665717 5.669954 5.656565 21 H 3.475908 4.657264 5.324768 5.308377 5.651275 22 O 3.980146 3.125449 3.956240 4.385637 4.003611 23 O 3.243346 4.591842 4.373458 3.946133 4.593010 16 17 18 19 20 16 H 0.000000 17 H 2.870804 0.000000 18 H 2.282786 1.747808 0.000000 19 C 5.831620 5.036195 5.796092 0.000000 20 H 6.713116 5.738209 6.695647 1.103809 0.000000 21 H 6.256475 5.698233 6.192595 1.094284 1.805331 22 O 4.918334 4.693197 5.399900 1.424140 2.077233 23 O 5.420377 4.043291 4.890466 1.418796 2.072005 21 22 23 21 H 0.000000 22 O 2.062647 0.000000 23 O 2.065580 2.292882 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.144772 -1.372155 0.252234 2 6 0 -0.761950 -0.684906 -0.908085 3 6 0 -0.748887 0.697524 -0.882199 4 6 0 1.059200 1.357656 0.323966 5 6 0 0.791839 0.658169 1.488754 6 6 0 0.837346 -0.752056 1.447176 7 1 0 -0.448590 1.354839 -1.687269 8 1 0 -0.441823 -1.335033 -1.709727 9 1 0 0.417255 -1.329660 2.267090 10 1 0 0.895744 2.434166 0.306833 11 1 0 0.330583 1.159625 2.335690 12 1 0 1.029705 -2.451878 0.171029 13 6 0 2.084785 -0.729196 -0.744953 14 6 0 2.078301 0.826745 -0.663949 15 1 0 1.848786 -1.072362 -1.761530 16 1 0 3.101156 -1.096975 -0.546479 17 1 0 1.914972 1.270689 -1.654924 18 1 0 3.069923 1.176815 -0.346448 19 6 0 -2.573835 -0.007139 0.237437 20 1 0 -3.519788 -0.009423 -0.331388 21 1 0 -2.774804 -0.020488 1.313026 22 8 0 -1.797489 -1.149404 -0.109970 23 8 0 -1.814078 1.143383 -0.097304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475786 0.9982039 0.9276480 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8714373686 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.017636 -0.000699 -0.005094 Ang= -2.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490474250 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 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 0.000250017 0.000392251 -0.000757555 2 6 -0.001473233 0.000304935 0.000273025 3 6 0.001967359 -0.000287646 -0.000551938 4 6 -0.000270903 -0.000098667 0.000724441 5 6 0.000057618 -0.000084520 -0.000775533 6 6 0.000152292 -0.000273452 0.000829709 7 1 -0.000234443 -0.000093120 0.000203738 8 1 0.000173278 -0.000084747 -0.000175504 9 1 0.000030770 -0.000044562 -0.000049677 10 1 0.000146032 0.000039388 -0.000061623 11 1 0.000034605 -0.000021915 0.000031289 12 1 -0.000163183 0.000059562 0.000144423 13 6 -0.000418679 -0.000228321 -0.000073061 14 6 0.000348818 0.000348702 -0.000134657 15 1 -0.000015464 -0.000016829 -0.000071308 16 1 0.000009661 -0.000150730 0.000048068 17 1 0.000044312 0.000138717 -0.000022467 18 1 -0.000092543 0.000057617 0.000055683 19 6 0.000201532 0.000966364 -0.000206520 20 1 0.000064623 0.000264411 -0.000011656 21 1 0.000085753 -0.000240279 -0.000022469 22 8 0.000847026 -0.000648072 0.000234228 23 8 -0.001745247 -0.000299087 0.000369364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967359 RMS 0.000479037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837195 RMS 0.000166567 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00042 0.00088 0.00326 0.00474 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02380 0.02528 0.02837 0.03214 0.03527 Eigenvalues --- 0.03614 0.04079 0.04362 0.04645 0.05187 Eigenvalues --- 0.05188 0.05471 0.07196 0.07202 0.07504 Eigenvalues --- 0.07545 0.07944 0.08524 0.09186 0.09487 Eigenvalues --- 0.09544 0.10122 0.10658 0.10967 0.11803 Eigenvalues --- 0.11868 0.12656 0.14565 0.18597 0.18978 Eigenvalues --- 0.23249 0.25515 0.25879 0.25913 0.28651 Eigenvalues --- 0.29427 0.29891 0.30412 0.31508 0.31907 Eigenvalues --- 0.32010 0.32740 0.33960 0.35269 0.35270 Eigenvalues --- 0.35973 0.36063 0.37326 0.38794 0.39091 Eigenvalues --- 0.41541 0.41629 0.43831 Eigenvectors required to have negative eigenvalues: R8 R1 D30 D32 D48 1 0.56311 0.56006 0.17576 -0.17414 0.15503 D36 R5 D14 D53 D28 1 -0.15262 -0.12400 -0.11799 0.11739 0.11296 RFO step: Lambda0=2.143402296D-10 Lambda=-2.26749617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154454 RMS(Int)= 0.00111740 Iteration 2 RMS(Cart)= 0.00137237 RMS(Int)= 0.00036114 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00036114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41333 -0.00007 0.00000 -0.05796 -0.05796 4.35536 R2 2.60955 0.00065 0.00000 0.00381 0.00381 2.61336 R3 2.05767 0.00003 0.00000 0.00025 0.00025 2.05791 R4 2.86055 0.00023 0.00000 0.00192 0.00198 2.86253 R5 2.61299 0.00012 0.00000 0.00172 0.00170 2.61469 R6 2.04211 0.00002 0.00000 0.00146 0.00146 2.04357 R7 2.62195 0.00048 0.00000 0.01077 0.01097 2.63292 R8 4.29254 -0.00007 0.00000 0.04552 0.04545 4.33799 R9 2.04438 -0.00003 0.00000 -0.00066 -0.00066 2.04372 R10 2.63851 -0.00084 0.00000 -0.00578 -0.00591 2.63260 R11 2.61677 -0.00051 0.00000 -0.00409 -0.00410 2.61267 R12 2.05788 -0.00002 0.00000 -0.00020 -0.00020 2.05768 R13 2.86368 0.00011 0.00000 -0.00138 -0.00133 2.86234 R14 2.66748 -0.00005 0.00000 -0.00046 -0.00047 2.66702 R15 2.05409 0.00005 0.00000 0.00017 0.00017 2.05425 R16 2.05482 -0.00005 0.00000 -0.00066 -0.00066 2.05416 R17 2.94431 -0.00028 0.00000 -0.00120 -0.00106 2.94325 R18 2.07602 0.00006 0.00000 -0.00007 -0.00007 2.07595 R19 2.07669 -0.00005 0.00000 -0.00054 -0.00054 2.07615 R20 2.07508 -0.00003 0.00000 0.00008 0.00008 2.07516 R21 2.07584 0.00008 0.00000 0.00062 0.00062 2.07646 R22 2.08590 0.00006 0.00000 0.00217 0.00217 2.08807 R23 2.06790 0.00000 0.00000 -0.00198 -0.00198 2.06591 R24 2.69124 -0.00056 0.00000 -0.00891 -0.00887 2.68237 R25 2.68114 0.00070 0.00000 0.00408 0.00385 2.68498 A1 1.68708 -0.00015 0.00000 0.00656 0.00665 1.69373 A2 1.74007 0.00013 0.00000 0.00051 0.00054 1.74061 A3 1.62554 0.00007 0.00000 0.01266 0.01258 1.63812 A4 2.07863 0.00000 0.00000 -0.00208 -0.00216 2.07648 A5 2.11479 -0.00007 0.00000 -0.00456 -0.00475 2.11003 A6 2.02381 0.00005 0.00000 -0.00100 -0.00096 2.02285 A7 1.85167 0.00009 0.00000 0.01554 0.01541 1.86707 A8 1.52044 0.00006 0.00000 0.02061 0.02068 1.54112 A9 1.79778 0.00010 0.00000 -0.01029 -0.00973 1.78805 A10 2.23011 -0.00001 0.00000 -0.00679 -0.00702 2.22308 A11 1.90815 -0.00024 0.00000 -0.00844 -0.00899 1.89916 A12 2.03354 0.00014 0.00000 0.00128 0.00145 2.03499 A13 1.88390 -0.00009 0.00000 -0.01412 -0.01410 1.86979 A14 2.20949 0.00002 0.00000 0.01158 0.01128 2.22078 A15 1.89924 0.00022 0.00000 0.00314 0.00213 1.90137 A16 1.56842 -0.00004 0.00000 -0.01889 -0.01875 1.54967 A17 1.78847 -0.00029 0.00000 -0.01307 -0.01271 1.77576 A18 2.02203 -0.00002 0.00000 0.01260 0.01255 2.03458 A19 1.71749 -0.00003 0.00000 -0.01710 -0.01702 1.70047 A20 1.73093 -0.00009 0.00000 0.00147 0.00153 1.73246 A21 1.65822 0.00001 0.00000 -0.00743 -0.00750 1.65072 A22 2.07557 -0.00003 0.00000 0.00163 0.00151 2.07708 A23 2.09583 0.00000 0.00000 0.00676 0.00652 2.10235 A24 2.02308 0.00008 0.00000 0.00204 0.00209 2.02517 A25 2.06424 0.00021 0.00000 0.00421 0.00424 2.06847 A26 2.09937 -0.00010 0.00000 -0.00180 -0.00182 2.09755 A27 2.09154 -0.00009 0.00000 -0.00152 -0.00154 2.08999 A28 2.07292 -0.00017 0.00000 -0.00330 -0.00327 2.06965 A29 2.09435 0.00010 0.00000 0.00140 0.00138 2.09573 A30 2.08981 0.00007 0.00000 0.00041 0.00039 2.09020 A31 1.96854 -0.00012 0.00000 0.00037 0.00019 1.96873 A32 1.92144 0.00005 0.00000 -0.00045 -0.00039 1.92105 A33 1.88936 0.00011 0.00000 -0.00081 -0.00076 1.88861 A34 1.93816 0.00001 0.00000 -0.00131 -0.00125 1.93692 A35 1.90569 -0.00004 0.00000 0.00000 0.00005 1.90575 A36 1.83513 0.00001 0.00000 0.00234 0.00231 1.83744 A37 1.96770 0.00022 0.00000 0.00198 0.00178 1.96948 A38 1.92481 0.00002 0.00000 -0.00024 -0.00017 1.92464 A39 1.88284 -0.00007 0.00000 0.00070 0.00076 1.88360 A40 1.93632 -0.00014 0.00000 -0.00022 -0.00016 1.93616 A41 1.90659 -0.00012 0.00000 -0.00165 -0.00160 1.90500 A42 1.84032 0.00008 0.00000 -0.00077 -0.00080 1.83952 A43 1.92742 -0.00005 0.00000 0.00322 0.00319 1.93060 A44 1.91750 -0.00009 0.00000 0.00049 0.00093 1.91844 A45 1.91666 0.00027 0.00000 0.00222 0.00267 1.91933 A46 1.90721 0.00015 0.00000 0.00541 0.00591 1.91312 A47 1.91786 -0.00017 0.00000 -0.00686 -0.00635 1.91152 A48 1.87648 -0.00010 0.00000 -0.00469 -0.00664 1.86984 A49 1.85320 0.00007 0.00000 -0.00736 -0.00935 1.84385 A50 1.85689 0.00001 0.00000 -0.01169 -0.01437 1.84252 D1 1.02522 -0.00006 0.00000 -0.01421 -0.01446 1.01076 D2 -3.01354 -0.00004 0.00000 -0.01201 -0.01183 -3.02538 D3 -0.97923 0.00012 0.00000 -0.00650 -0.00621 -0.98543 D4 3.13896 -0.00007 0.00000 -0.01448 -0.01477 3.12419 D5 -0.89981 -0.00005 0.00000 -0.01229 -0.01214 -0.91195 D6 1.13451 0.00011 0.00000 -0.00677 -0.00651 1.12800 D7 -1.10212 0.00001 0.00000 -0.01265 -0.01285 -1.11497 D8 1.14230 0.00004 0.00000 -0.01045 -0.01023 1.13207 D9 -3.10657 0.00020 0.00000 -0.00493 -0.00460 -3.11117 D10 -1.14260 0.00001 0.00000 -0.00593 -0.00584 -1.14844 D11 1.75496 0.00000 0.00000 -0.01268 -0.01262 1.74234 D12 -2.97551 -0.00005 0.00000 -0.00995 -0.00992 -2.98543 D13 -0.07795 -0.00006 0.00000 -0.01670 -0.01670 -0.09465 D14 0.56364 -0.00001 0.00000 0.01228 0.01224 0.57588 D15 -2.82199 -0.00003 0.00000 0.00552 0.00547 -2.81652 D16 1.24730 -0.00013 0.00000 -0.01416 -0.01417 1.23313 D17 -0.92815 -0.00009 0.00000 -0.01238 -0.01238 -0.94054 D18 -2.92531 -0.00019 0.00000 -0.01448 -0.01451 -2.93981 D19 -0.49325 0.00002 0.00000 -0.02906 -0.02904 -0.52229 D20 -2.66870 0.00006 0.00000 -0.02728 -0.02725 -2.69595 D21 1.61733 -0.00004 0.00000 -0.02938 -0.02937 1.58796 D22 3.03410 0.00007 0.00000 -0.00729 -0.00730 3.02680 D23 0.85864 0.00010 0.00000 -0.00552 -0.00550 0.85314 D24 -1.13851 0.00001 0.00000 -0.00761 -0.00763 -1.14614 D25 -0.03508 -0.00001 0.00000 0.01880 0.01882 -0.01625 D26 1.77529 -0.00014 0.00000 -0.01260 -0.01270 1.76259 D27 -1.96359 0.00026 0.00000 0.03930 0.03924 -1.92435 D28 -1.76384 -0.00016 0.00000 -0.01873 -0.01858 -1.78241 D29 0.04653 -0.00028 0.00000 -0.05014 -0.05010 -0.00357 D30 2.59083 0.00011 0.00000 0.00176 0.00184 2.59267 D31 1.89264 0.00005 0.00000 0.01079 0.01104 1.90368 D32 -2.58018 -0.00008 0.00000 -0.02062 -0.02049 -2.60066 D33 -0.03587 0.00032 0.00000 0.03128 0.03145 -0.00442 D34 2.13095 -0.00006 0.00000 0.05391 0.05373 2.18468 D35 0.16766 -0.00012 0.00000 0.04456 0.04443 0.21209 D36 -2.52392 0.00009 0.00000 0.07262 0.07282 -2.45110 D37 -0.96473 -0.00011 0.00000 -0.01856 -0.01835 -0.98308 D38 -3.08127 -0.00005 0.00000 -0.01590 -0.01567 -3.09694 D39 1.15477 -0.00012 0.00000 -0.01659 -0.01639 1.13838 D40 3.07145 -0.00009 0.00000 -0.01965 -0.01970 3.05175 D41 0.95490 -0.00003 0.00000 -0.01700 -0.01701 0.93789 D42 -1.09224 -0.00010 0.00000 -0.01768 -0.01774 -1.10998 D43 1.03826 -0.00003 0.00000 -0.02658 -0.02700 1.01126 D44 -1.07829 0.00003 0.00000 -0.02392 -0.02431 -1.10260 D45 -3.12543 -0.00004 0.00000 -0.02461 -0.02503 3.13272 D46 -0.11169 -0.00032 0.00000 -0.09346 -0.09314 -0.20483 D47 -2.10345 -0.00017 0.00000 -0.07260 -0.07218 -2.17562 D48 2.50427 0.00004 0.00000 -0.04776 -0.04745 2.45683 D49 1.15797 0.00011 0.00000 -0.00019 -0.00032 1.15764 D50 -1.73106 0.00006 0.00000 -0.00394 -0.00405 -1.73510 D51 2.99778 -0.00001 0.00000 -0.00845 -0.00848 2.98930 D52 0.10876 -0.00007 0.00000 -0.01220 -0.01220 0.09656 D53 -0.60154 0.00012 0.00000 0.01742 0.01747 -0.58407 D54 2.79262 0.00007 0.00000 0.01367 0.01375 2.80637 D55 -1.18201 -0.00005 0.00000 -0.01088 -0.01084 -1.19285 D56 0.99298 -0.00006 0.00000 -0.00989 -0.00987 0.98311 D57 2.99446 0.00001 0.00000 -0.01053 -0.01048 2.98398 D58 0.61095 -0.00008 0.00000 -0.03407 -0.03411 0.57684 D59 2.78594 -0.00008 0.00000 -0.03308 -0.03314 2.75280 D60 -1.49576 -0.00002 0.00000 -0.03372 -0.03375 -1.52951 D61 -2.97518 0.00002 0.00000 -0.00910 -0.00909 -2.98427 D62 -0.80019 0.00002 0.00000 -0.00811 -0.00811 -0.80831 D63 1.20129 0.00009 0.00000 -0.00875 -0.00873 1.19257 D64 -0.00030 -0.00002 0.00000 -0.00682 -0.00682 -0.00712 D65 -2.89851 -0.00001 0.00000 -0.00022 -0.00021 -2.89872 D66 2.88989 0.00003 0.00000 -0.00313 -0.00316 2.88673 D67 -0.00832 0.00004 0.00000 0.00346 0.00345 -0.00487 D68 -0.07319 0.00008 0.00000 0.03729 0.03730 -0.03589 D69 -2.24186 0.00000 0.00000 0.03629 0.03631 -2.20555 D70 2.01988 0.00005 0.00000 0.03833 0.03831 2.05819 D71 2.09309 0.00006 0.00000 0.03598 0.03597 2.12906 D72 -0.07558 -0.00002 0.00000 0.03498 0.03498 -0.04060 D73 -2.09702 0.00003 0.00000 0.03701 0.03698 -2.06004 D74 -2.17443 0.00005 0.00000 0.03808 0.03809 -2.13634 D75 1.94008 -0.00003 0.00000 0.03707 0.03710 1.97718 D76 -0.08136 0.00003 0.00000 0.03911 0.03911 -0.04225 D77 1.85030 0.00016 0.00000 -0.10249 -0.10278 1.74752 D78 -2.31572 0.00013 0.00000 -0.09476 -0.09444 -2.41016 D79 -0.23488 -0.00005 0.00000 -0.10266 -0.10259 -0.33747 D80 -1.87202 0.00028 0.00000 0.12191 0.12218 -1.74984 D81 2.28771 0.00028 0.00000 0.12090 0.12059 2.40830 D82 0.21370 0.00025 0.00000 0.12098 0.12088 0.33458 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.194610 0.001800 NO RMS Displacement 0.031657 0.001200 NO Predicted change in Energy=-1.294002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.210326 0.357295 0.028038 2 6 0 -1.370336 -0.310974 -1.188416 3 6 0 -1.375605 -1.694534 -1.201695 4 6 0 -3.192043 -2.375615 0.025622 5 6 0 -2.874201 -1.714278 1.197416 6 6 0 -2.888014 -0.303023 1.199614 7 1 0 -1.704843 -2.340095 -2.004486 8 1 0 -1.691142 0.354284 -1.978328 9 1 0 -2.430083 0.239754 2.022595 10 1 0 -3.046174 -3.453307 -0.028717 11 1 0 -2.401642 -2.250339 2.016582 12 1 0 -3.081193 1.437483 -0.021355 13 6 0 -4.201354 -0.236119 -0.951913 14 6 0 -4.210542 -1.793472 -0.932524 15 1 0 -4.004228 0.143430 -1.963787 16 1 0 -5.203009 0.134189 -0.693864 17 1 0 -4.059103 -2.199316 -1.941601 18 1 0 -5.204873 -2.144215 -0.623199 19 6 0 0.492338 -1.020011 -0.163507 20 1 0 1.363310 -1.013429 -0.843431 21 1 0 0.818585 -1.034162 0.879817 22 8 0 -0.311266 0.126735 -0.395940 23 8 0 -0.317428 -2.158247 -0.423239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304758 0.000000 3 C 3.014706 1.383634 0.000000 4 C 2.732972 3.009194 2.295567 0.000000 5 C 2.402466 3.150090 2.828765 1.382566 0.000000 6 C 1.382931 2.829505 3.160692 2.401318 1.411325 7 H 3.697777 2.212510 1.081490 2.516817 3.465722 8 H 2.516632 1.081409 2.213680 3.704169 3.970381 9 H 2.144960 3.425924 3.905053 3.377667 2.167118 10 H 3.814558 3.745343 2.694431 1.088876 2.134760 11 H 3.377578 3.885452 3.423299 2.145775 1.087063 12 H 1.088999 2.710381 3.756563 3.814998 3.385534 13 C 1.514787 2.841866 3.189706 2.559634 2.926757 14 C 2.559084 3.214040 2.849406 1.514686 2.515695 15 H 2.154851 2.782998 3.296750 3.311039 3.836827 16 H 2.131127 3.890005 4.272136 3.295566 3.523792 17 H 3.337089 3.370845 2.829033 2.157045 3.390086 18 H 3.264948 4.287648 3.898739 2.127440 2.988564 19 C 3.955172 2.241144 2.240988 3.930407 3.696986 20 H 4.853504 2.843462 2.844981 4.833430 4.755287 21 H 4.346700 3.097089 3.095683 4.314427 3.768301 22 O 2.938957 1.393282 2.258115 3.839056 3.535074 23 O 3.860113 2.259763 1.393112 2.917557 3.059530 6 7 8 9 10 6 C 0.000000 7 H 3.976911 0.000000 8 H 3.458883 2.694541 0.000000 9 H 1.087016 4.837249 4.070201 0.000000 10 H 3.384982 2.634781 4.487186 4.269209 0.000000 11 H 2.167034 4.081982 4.821636 2.490262 2.458822 12 H 2.134817 4.482995 2.633497 2.456874 4.890920 13 C 2.521589 3.430334 2.775476 3.494503 3.540767 14 C 2.918310 2.779646 3.471878 4.004593 2.219836 15 H 3.384134 3.384779 2.322723 4.287010 4.195102 16 H 3.022518 4.480734 3.745864 3.883221 4.238453 17 H 3.851573 2.359304 3.482737 4.931289 2.501528 18 H 3.475698 3.767830 4.519423 4.514753 2.593667 19 C 3.714694 3.155857 3.154338 3.860906 4.296530 20 H 4.769955 3.538595 3.533880 4.916747 5.104931 21 H 3.791531 4.048748 4.049136 3.671871 4.649092 22 O 3.061064 3.258026 2.111821 3.217370 4.520097 23 O 3.561380 2.111476 3.258558 4.024404 3.046126 11 12 13 14 15 11 H 0.000000 12 H 4.267904 0.000000 13 C 4.013478 2.218477 0.000000 14 C 3.489709 3.541853 1.557501 0.000000 15 H 4.913426 2.509902 1.098546 2.204010 0.000000 16 H 4.569480 2.579330 1.098649 2.181244 1.746386 17 H 4.291503 4.227287 2.203147 1.098126 2.343493 18 H 3.851988 4.207231 2.180811 1.098816 2.910678 19 C 3.826437 4.339310 4.823569 4.827703 4.981337 20 H 4.887176 5.141633 5.619739 5.628875 5.603927 21 H 3.625077 4.704190 5.402952 5.399375 5.721218 22 O 3.980002 3.087211 3.946334 4.379438 4.012031 23 O 3.210165 4.552932 4.365656 3.943193 4.611237 16 17 18 19 20 16 H 0.000000 17 H 2.882813 0.000000 18 H 2.279501 1.747573 0.000000 19 C 5.835275 5.026728 5.825236 0.000000 20 H 6.667529 5.658169 6.668450 1.104958 0.000000 21 H 6.332543 5.754113 6.306609 1.093235 1.807413 22 O 4.900812 4.673956 5.399653 1.419448 2.074712 23 O 5.403462 4.038223 4.891554 1.420832 2.076548 21 22 23 21 H 0.000000 22 O 2.061989 0.000000 23 O 2.062050 2.285154 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.116075 -1.368394 0.274825 2 6 0 -0.757188 -0.694174 -0.886306 3 6 0 -0.755580 0.689459 -0.887329 4 6 0 1.091202 1.364372 0.297372 5 6 0 0.806196 0.691812 1.471222 6 6 0 0.823435 -0.719366 1.460414 7 1 0 -0.449338 1.342993 -1.692766 8 1 0 -0.455899 -1.351538 -1.690385 9 1 0 0.388837 -1.270638 2.290370 10 1 0 0.941365 2.442117 0.256579 11 1 0 0.354295 1.219326 2.307416 12 1 0 0.988257 -2.448435 0.219206 13 6 0 2.079287 -0.763690 -0.725743 14 6 0 2.085265 0.793447 -0.692657 15 1 0 1.856247 -1.134746 -1.735384 16 1 0 3.088328 -1.133645 -0.497710 17 1 0 1.906092 1.207846 -1.693683 18 1 0 3.086625 1.144038 -0.406717 19 6 0 -2.593654 0.000828 0.194013 20 1 0 -3.482371 -0.001998 -0.462575 21 1 0 -2.892090 0.004846 1.245717 22 8 0 -1.793772 -1.141692 -0.069939 23 8 0 -1.793800 1.143452 -0.076927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563267 0.9992573 0.9273207 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2846653134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010329 0.000548 0.003533 Ang= 1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490562742 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 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 0.000008461 -0.000144929 0.000198058 2 6 0.000239191 -0.000077749 0.000009556 3 6 -0.000661656 0.000061338 0.000026683 4 6 -0.000069918 -0.000047725 -0.000148843 5 6 0.000049663 -0.000007476 0.000241962 6 6 -0.000138161 0.000160600 -0.000254078 7 1 0.000072553 0.000007199 -0.000044883 8 1 0.000014317 -0.000029510 -0.000008544 9 1 0.000006124 0.000013460 0.000007276 10 1 -0.000077407 -0.000011313 -0.000002718 11 1 -0.000020066 0.000004589 -0.000012051 12 1 0.000047675 -0.000025974 -0.000036472 13 6 0.000145397 0.000050316 0.000011868 14 6 -0.000098577 -0.000025505 0.000071379 15 1 -0.000071967 0.000017242 0.000027710 16 1 0.000013185 0.000022433 0.000074214 17 1 0.000065735 -0.000012721 0.000011704 18 1 0.000022359 -0.000040056 -0.000097900 19 6 -0.000178041 -0.000524019 0.000219841 20 1 -0.000177487 -0.000114940 -0.000008751 21 1 -0.000092936 0.000084434 0.000068303 22 8 -0.000057752 0.000521659 -0.000181872 23 8 0.000959308 0.000118645 -0.000172440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959308 RMS 0.000192088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412199 RMS 0.000078840 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00075 0.00166 0.00336 0.00500 Eigenvalues --- 0.01345 0.01444 0.01500 0.01603 0.02303 Eigenvalues --- 0.02382 0.02528 0.02836 0.03215 0.03530 Eigenvalues --- 0.03617 0.04079 0.04362 0.04645 0.05187 Eigenvalues --- 0.05189 0.05473 0.07178 0.07202 0.07504 Eigenvalues --- 0.07536 0.07948 0.08524 0.09187 0.09450 Eigenvalues --- 0.09549 0.10144 0.10660 0.10963 0.11803 Eigenvalues --- 0.11867 0.12626 0.14565 0.18588 0.18970 Eigenvalues --- 0.23044 0.25517 0.25724 0.25888 0.28657 Eigenvalues --- 0.29068 0.29884 0.30411 0.31507 0.31909 Eigenvalues --- 0.31938 0.32752 0.33969 0.35267 0.35269 Eigenvalues --- 0.35972 0.36064 0.37222 0.38793 0.39078 Eigenvalues --- 0.41538 0.41568 0.43833 Eigenvectors required to have negative eigenvalues: R8 R1 D32 D30 D48 1 -0.56462 -0.55836 0.17573 -0.17473 -0.15538 D36 R5 D53 D14 D58 1 0.15329 0.12371 -0.11836 0.11710 0.11332 RFO step: Lambda0=1.189192429D-08 Lambda=-4.96885609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01548173 RMS(Int)= 0.00020865 Iteration 2 RMS(Cart)= 0.00026446 RMS(Int)= 0.00005961 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35536 0.00003 0.00000 -0.00047 -0.00047 4.35489 R2 2.61336 -0.00022 0.00000 -0.00028 -0.00028 2.61308 R3 2.05791 -0.00002 0.00000 -0.00012 -0.00012 2.05779 R4 2.86253 -0.00010 0.00000 -0.00027 -0.00026 2.86227 R5 2.61469 0.00004 0.00000 -0.00044 -0.00046 2.61423 R6 2.04357 -0.00002 0.00000 -0.00015 -0.00015 2.04342 R7 2.63292 -0.00002 0.00000 -0.00174 -0.00175 2.63117 R8 4.33799 0.00010 0.00000 0.00379 0.00378 4.34178 R9 2.04372 0.00001 0.00000 -0.00012 -0.00012 2.04360 R10 2.63260 0.00041 0.00000 -0.00051 -0.00050 2.63210 R11 2.61267 0.00019 0.00000 0.00065 0.00065 2.61332 R12 2.05768 0.00000 0.00000 0.00008 0.00008 2.05776 R13 2.86234 -0.00005 0.00000 0.00009 0.00010 2.86244 R14 2.66702 0.00009 0.00000 0.00012 0.00011 2.66713 R15 2.05425 -0.00002 0.00000 0.00004 0.00004 2.05429 R16 2.05416 0.00002 0.00000 0.00015 0.00015 2.05431 R17 2.94325 0.00004 0.00000 0.00002 0.00005 2.94330 R18 2.07595 -0.00003 0.00000 -0.00031 -0.00031 2.07565 R19 2.07615 0.00001 0.00000 0.00014 0.00014 2.07629 R20 2.07516 0.00000 0.00000 0.00027 0.00027 2.07543 R21 2.07646 -0.00003 0.00000 -0.00016 -0.00016 2.07630 R22 2.08807 -0.00013 0.00000 -0.00090 -0.00090 2.08717 R23 2.06591 0.00003 0.00000 0.00078 0.00078 2.06669 R24 2.68237 0.00029 0.00000 0.00245 0.00245 2.68481 R25 2.68498 -0.00040 0.00000 -0.00063 -0.00064 2.68435 A1 1.69373 0.00006 0.00000 0.00303 0.00306 1.69679 A2 1.74061 -0.00004 0.00000 -0.00295 -0.00294 1.73767 A3 1.63812 -0.00001 0.00000 0.00360 0.00356 1.64168 A4 2.07648 0.00001 0.00000 0.00049 0.00048 2.07696 A5 2.11003 0.00000 0.00000 -0.00280 -0.00283 2.10720 A6 2.02285 -0.00002 0.00000 0.00074 0.00077 2.02363 A7 1.86707 -0.00002 0.00000 -0.00003 -0.00006 1.86702 A8 1.54112 0.00004 0.00000 0.00243 0.00244 1.54355 A9 1.78805 -0.00004 0.00000 -0.00110 -0.00101 1.78704 A10 2.22308 -0.00005 0.00000 -0.00143 -0.00141 2.22167 A11 1.89916 0.00011 0.00000 0.00289 0.00280 1.90196 A12 2.03499 -0.00005 0.00000 -0.00251 -0.00245 2.03253 A13 1.86979 0.00001 0.00000 -0.00001 -0.00004 1.86975 A14 2.22078 -0.00001 0.00000 -0.00075 -0.00074 2.22004 A15 1.90137 -0.00008 0.00000 0.00050 0.00041 1.90178 A16 1.54967 0.00002 0.00000 -0.00159 -0.00158 1.54809 A17 1.77576 0.00012 0.00000 0.00819 0.00826 1.78401 A18 2.03458 0.00002 0.00000 -0.00293 -0.00288 2.03170 A19 1.70047 -0.00001 0.00000 0.00001 0.00004 1.70050 A20 1.73246 0.00003 0.00000 0.00245 0.00246 1.73492 A21 1.65072 0.00000 0.00000 -0.00446 -0.00449 1.64623 A22 2.07708 0.00002 0.00000 -0.00019 -0.00020 2.07688 A23 2.10235 -0.00002 0.00000 0.00227 0.00224 2.10459 A24 2.02517 -0.00002 0.00000 -0.00123 -0.00119 2.02397 A25 2.06847 -0.00007 0.00000 0.00009 0.00008 2.06856 A26 2.09755 0.00003 0.00000 -0.00056 -0.00055 2.09700 A27 2.08999 0.00004 0.00000 0.00031 0.00031 2.09031 A28 2.06965 0.00005 0.00000 -0.00031 -0.00032 2.06932 A29 2.09573 -0.00003 0.00000 0.00062 0.00063 2.09636 A30 2.09020 -0.00002 0.00000 0.00004 0.00005 2.09024 A31 1.96873 0.00007 0.00000 0.00050 0.00041 1.96914 A32 1.92105 -0.00002 0.00000 0.00134 0.00137 1.92242 A33 1.88861 -0.00005 0.00000 -0.00198 -0.00195 1.88666 A34 1.93692 -0.00002 0.00000 -0.00017 -0.00014 1.93677 A35 1.90575 0.00001 0.00000 -0.00035 -0.00032 1.90542 A36 1.83744 0.00001 0.00000 0.00059 0.00057 1.83801 A37 1.96948 -0.00005 0.00000 -0.00012 -0.00021 1.96926 A38 1.92464 -0.00001 0.00000 -0.00138 -0.00135 1.92329 A39 1.88360 0.00002 0.00000 0.00169 0.00172 1.88532 A40 1.93616 0.00003 0.00000 0.00025 0.00028 1.93644 A41 1.90500 0.00003 0.00000 0.00035 0.00038 1.90538 A42 1.83952 -0.00002 0.00000 -0.00078 -0.00079 1.83873 A43 1.93060 0.00011 0.00000 -0.00109 -0.00109 1.92951 A44 1.91844 -0.00005 0.00000 -0.00051 -0.00043 1.91800 A45 1.91933 -0.00023 0.00000 -0.00121 -0.00113 1.91820 A46 1.91312 -0.00008 0.00000 -0.00140 -0.00132 1.91180 A47 1.91152 0.00004 0.00000 0.00069 0.00076 1.91228 A48 1.86984 0.00021 0.00000 0.00366 0.00335 1.87319 A49 1.84385 -0.00015 0.00000 0.00493 0.00453 1.84838 A50 1.84252 -0.00003 0.00000 0.00639 0.00602 1.84854 D1 1.01076 0.00002 0.00000 -0.00972 -0.00973 1.00104 D2 -3.02538 -0.00003 0.00000 -0.01035 -0.01035 -3.03573 D3 -0.98543 -0.00007 0.00000 -0.01245 -0.01238 -0.99782 D4 3.12419 0.00003 0.00000 -0.00910 -0.00912 3.11508 D5 -0.91195 -0.00001 0.00000 -0.00974 -0.00974 -0.92168 D6 1.12800 -0.00006 0.00000 -0.01183 -0.01177 1.11622 D7 -1.11497 0.00001 0.00000 -0.00801 -0.00800 -1.12297 D8 1.13207 -0.00003 0.00000 -0.00865 -0.00862 1.12345 D9 -3.11117 -0.00008 0.00000 -0.01074 -0.01065 -3.12182 D10 -1.14844 -0.00002 0.00000 -0.00227 -0.00225 -1.15069 D11 1.74234 -0.00001 0.00000 -0.00069 -0.00067 1.74167 D12 -2.98543 0.00000 0.00000 -0.00078 -0.00078 -2.98621 D13 -0.09465 0.00000 0.00000 0.00080 0.00080 -0.09385 D14 0.57588 0.00001 0.00000 0.00328 0.00326 0.57914 D15 -2.81652 0.00001 0.00000 0.00486 0.00484 -2.81168 D16 1.23313 0.00002 0.00000 -0.01440 -0.01440 1.21872 D17 -0.94054 0.00001 0.00000 -0.01556 -0.01556 -0.95610 D18 -2.93981 0.00004 0.00000 -0.01588 -0.01589 -2.95570 D19 -0.52229 -0.00004 0.00000 -0.01970 -0.01970 -0.54199 D20 -2.69595 -0.00005 0.00000 -0.02087 -0.02086 -2.71681 D21 1.58796 -0.00002 0.00000 -0.02118 -0.02118 1.56677 D22 3.02680 -0.00003 0.00000 -0.01574 -0.01574 3.01106 D23 0.85314 -0.00004 0.00000 -0.01690 -0.01690 0.83624 D24 -1.14614 -0.00001 0.00000 -0.01722 -0.01723 -1.16337 D25 -0.01625 0.00002 0.00000 0.01084 0.01084 -0.00542 D26 1.76259 0.00006 0.00000 0.00834 0.00833 1.77092 D27 -1.92435 -0.00009 0.00000 0.00122 0.00119 -1.92317 D28 -1.78241 0.00001 0.00000 0.00827 0.00828 -1.77414 D29 -0.00357 0.00005 0.00000 0.00577 0.00577 0.00220 D30 2.59267 -0.00010 0.00000 -0.00135 -0.00137 2.59130 D31 1.90368 0.00001 0.00000 0.01086 0.01091 1.91459 D32 -2.60066 0.00004 0.00000 0.00836 0.00840 -2.59226 D33 -0.00442 -0.00010 0.00000 0.00125 0.00126 -0.00316 D34 2.18468 -0.00007 0.00000 -0.02822 -0.02828 2.15640 D35 0.21209 -0.00006 0.00000 -0.02879 -0.02883 0.18327 D36 -2.45110 -0.00006 0.00000 -0.02665 -0.02665 -2.47775 D37 -0.98308 0.00002 0.00000 -0.00874 -0.00873 -0.99181 D38 -3.09694 -0.00001 0.00000 -0.00916 -0.00916 -3.10610 D39 1.13838 0.00000 0.00000 -0.00732 -0.00734 1.13103 D40 3.05175 0.00002 0.00000 -0.00734 -0.00734 3.04441 D41 0.93789 -0.00001 0.00000 -0.00776 -0.00776 0.93013 D42 -1.10998 0.00000 0.00000 -0.00592 -0.00595 -1.11593 D43 1.01126 -0.00001 0.00000 -0.00465 -0.00471 1.00655 D44 -1.10260 -0.00004 0.00000 -0.00507 -0.00513 -1.10773 D45 3.13272 -0.00003 0.00000 -0.00323 -0.00332 3.12940 D46 -0.20483 0.00016 0.00000 0.02646 0.02651 -0.17832 D47 -2.17562 0.00012 0.00000 0.02251 0.02258 -2.15305 D48 2.45683 0.00003 0.00000 0.02082 0.02085 2.47767 D49 1.15764 -0.00003 0.00000 -0.00385 -0.00388 1.15377 D50 -1.73510 -0.00002 0.00000 -0.00323 -0.00325 -1.73835 D51 2.98930 0.00001 0.00000 -0.00101 -0.00101 2.98829 D52 0.09656 0.00001 0.00000 -0.00038 -0.00038 0.09618 D53 -0.58407 -0.00002 0.00000 0.00088 0.00090 -0.58317 D54 2.80637 -0.00001 0.00000 0.00151 0.00153 2.80790 D55 -1.19285 0.00001 0.00000 -0.01521 -0.01520 -1.20805 D56 0.98311 0.00000 0.00000 -0.01602 -0.01602 0.96709 D57 2.98398 -0.00002 0.00000 -0.01673 -0.01672 2.96726 D58 0.57684 0.00000 0.00000 -0.01749 -0.01749 0.55935 D59 2.75280 -0.00001 0.00000 -0.01830 -0.01831 2.73449 D60 -1.52951 -0.00003 0.00000 -0.01901 -0.01901 -1.54852 D61 -2.98427 -0.00002 0.00000 -0.01543 -0.01543 -2.99970 D62 -0.80831 -0.00002 0.00000 -0.01625 -0.01625 -0.82456 D63 1.19257 -0.00004 0.00000 -0.01695 -0.01695 1.17562 D64 -0.00712 0.00000 0.00000 0.00593 0.00592 -0.00120 D65 -2.89872 0.00000 0.00000 0.00426 0.00426 -2.89445 D66 2.88673 0.00000 0.00000 0.00517 0.00517 2.89190 D67 -0.00487 -0.00001 0.00000 0.00351 0.00351 -0.00136 D68 -0.03589 0.00001 0.00000 0.02478 0.02478 -0.01112 D69 -2.20555 0.00003 0.00000 0.02649 0.02650 -2.17905 D70 2.05819 0.00002 0.00000 0.02708 0.02708 2.08527 D71 2.12906 0.00002 0.00000 0.02679 0.02678 2.15584 D72 -0.04060 0.00005 0.00000 0.02850 0.02850 -0.01210 D73 -2.06004 0.00003 0.00000 0.02909 0.02908 -2.03096 D74 -2.13634 0.00002 0.00000 0.02719 0.02720 -2.10914 D75 1.97718 0.00005 0.00000 0.02891 0.02892 2.00611 D76 -0.04225 0.00004 0.00000 0.02950 0.02950 -0.01276 D77 1.74752 -0.00008 0.00000 0.04588 0.04583 1.79335 D78 -2.41016 -0.00002 0.00000 0.04330 0.04334 -2.36682 D79 -0.33747 0.00010 0.00000 0.04547 0.04545 -0.29202 D80 -1.74984 -0.00009 0.00000 -0.04532 -0.04528 -1.79512 D81 2.40830 -0.00011 0.00000 -0.04363 -0.04368 2.36462 D82 0.33458 -0.00016 0.00000 -0.04444 -0.04445 0.29013 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.081399 0.001800 NO RMS Displacement 0.015474 0.001200 NO Predicted change in Energy=-2.560546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201444 0.356793 0.026836 2 6 0 -1.373130 -0.317041 -1.203600 3 6 0 -1.376194 -1.700427 -1.206886 4 6 0 -3.193802 -2.376016 0.025470 5 6 0 -2.871449 -1.715138 1.196694 6 6 0 -2.876205 -0.303762 1.197293 7 1 0 -1.706142 -2.351614 -2.004739 8 1 0 -1.701490 0.340729 -1.996565 9 1 0 -2.411133 0.237096 2.017632 10 1 0 -3.053860 -3.454595 -0.027705 11 1 0 -2.401647 -2.253597 2.015902 12 1 0 -3.066670 1.436101 -0.025210 13 6 0 -4.205726 -0.233083 -0.941476 14 6 0 -4.207486 -1.790599 -0.935866 15 1 0 -4.029305 0.156143 -1.953320 16 1 0 -5.204110 0.129900 -0.660996 17 1 0 -4.044187 -2.187117 -1.946957 18 1 0 -5.203033 -2.149204 -0.640060 19 6 0 0.486221 -1.014822 -0.156097 20 1 0 1.380998 -1.013190 -0.803594 21 1 0 0.775510 -1.018739 0.898589 22 8 0 -0.308352 0.131475 -0.426591 23 8 0 -0.310536 -2.157258 -0.435070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304508 0.000000 3 C 3.014259 1.383393 0.000000 4 C 2.732819 3.010787 2.297569 0.000000 5 C 2.402157 3.156112 2.830759 1.382908 0.000000 6 C 1.382780 2.832613 3.159238 2.401723 1.411384 7 H 3.701174 2.211834 1.081424 2.517037 3.465864 8 H 2.518784 1.081331 2.212629 3.700855 3.973952 9 H 2.145270 3.429410 3.901616 3.377814 2.167266 10 H 3.814633 3.748576 2.698543 1.088919 2.134979 11 H 3.377898 3.895291 3.426940 2.145767 1.087086 12 H 1.088935 2.707432 3.753914 3.814572 3.385478 13 C 1.514650 2.845937 3.198405 2.559519 2.923791 14 C 2.559337 3.205719 2.845663 1.514739 2.517638 15 H 2.155605 2.800223 3.323103 3.320467 3.842513 16 H 2.129616 3.894943 4.277970 3.285146 3.506634 17 H 3.328296 3.344295 2.811184 2.156225 3.388306 18 H 3.275841 4.282821 3.894533 2.128705 2.999727 19 C 3.938738 2.245294 2.245619 3.927898 3.687062 20 H 4.854404 2.868771 2.870026 4.844940 4.751545 21 H 4.297464 3.086783 3.086674 4.284854 3.724801 22 O 2.937064 1.392358 2.259427 3.849375 3.551689 23 O 3.858906 2.259678 1.392847 2.927999 3.068615 6 7 8 9 10 6 C 0.000000 7 H 3.976902 0.000000 8 H 3.463532 2.692359 0.000000 9 H 1.087095 4.835069 4.077758 0.000000 10 H 3.385252 2.634686 4.484395 4.269084 0.000000 11 H 2.167299 4.081530 4.829145 2.490711 2.458477 12 H 2.134926 4.485126 2.636247 2.457751 4.890713 13 C 2.519316 3.444796 2.777350 3.492557 3.541174 14 C 2.921191 2.777400 3.456539 4.007690 2.219120 15 H 3.386372 3.418855 2.335522 4.288764 4.206770 16 H 3.010056 4.494367 3.754536 3.871338 4.227675 17 H 3.846754 2.344536 3.446838 4.925610 2.504152 18 H 3.492227 3.759197 4.505627 4.533482 2.588043 19 C 3.693667 3.164008 3.164004 3.832369 4.301296 20 H 4.757165 3.572753 3.571836 4.889047 5.121565 21 H 3.733020 4.045301 4.045442 3.603342 4.632006 22 O 3.069251 3.257314 2.109369 3.225999 4.533962 23 O 3.561280 2.109348 3.257754 4.020098 3.061838 11 12 13 14 15 11 H 0.000000 12 H 4.268754 0.000000 13 C 4.010395 2.218821 0.000000 14 C 3.491183 3.541518 1.557527 0.000000 15 H 4.920452 2.506505 1.098385 2.203807 0.000000 16 H 4.549796 2.584383 1.098725 2.181084 1.746699 17 H 4.290293 4.216202 2.203483 1.098271 2.343316 18 H 3.861710 4.218590 2.181054 1.098732 2.901192 19 C 3.819938 4.318238 4.821027 4.820867 4.999114 20 H 4.878173 5.136794 5.642612 5.643848 5.653370 21 H 3.587142 4.652095 5.368036 5.365747 5.709639 22 O 4.004525 3.077575 3.948105 4.376868 4.022064 23 O 3.223243 4.547141 4.373946 3.946069 4.635316 16 17 18 19 20 16 H 0.000000 17 H 2.892695 0.000000 18 H 2.279201 1.747095 0.000000 19 C 5.826249 5.010594 5.821396 0.000000 20 H 6.685105 5.667276 6.683318 1.104483 0.000000 21 H 6.285501 5.717667 6.276015 1.093647 1.806674 22 O 4.901366 4.652294 5.404162 1.420743 2.075161 23 O 5.406404 4.028255 4.896796 1.420496 2.075088 21 22 23 21 H 0.000000 22 O 2.062487 0.000000 23 O 2.062612 2.288750 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.108099 -1.367346 0.282249 2 6 0 -0.755930 -0.691388 -0.892159 3 6 0 -0.754912 0.692003 -0.889941 4 6 0 1.096569 1.365431 0.292148 5 6 0 0.809102 0.699383 1.469509 6 6 0 0.815863 -0.711975 1.464267 7 1 0 -0.449058 1.346878 -1.694349 8 1 0 -0.449677 -1.345480 -1.696925 9 1 0 0.375435 -1.256817 2.295498 10 1 0 0.953629 2.443999 0.247394 11 1 0 0.362392 1.233845 2.304109 12 1 0 0.973400 -2.446642 0.229754 13 6 0 2.083170 -0.772072 -0.712261 14 6 0 2.082896 0.785410 -0.700410 15 1 0 1.878153 -1.157517 -1.720155 16 1 0 3.089747 -1.134650 -0.462190 17 1 0 1.889910 1.185719 -1.704755 18 1 0 3.086062 1.144348 -0.432022 19 6 0 -2.585240 -0.000639 0.211398 20 1 0 -3.498337 -0.001047 -0.409998 21 1 0 -2.843959 -0.001381 1.274003 22 8 0 -1.797193 -1.144631 -0.086553 23 8 0 -1.798482 1.144118 -0.085842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527959 0.9992381 0.9276668 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473566255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001919 0.000044 0.000484 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584673 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0093 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 0.000032154 -0.000065770 0.000022772 2 6 -0.000059775 -0.000012720 -0.000031007 3 6 -0.000028452 0.000039715 -0.000042998 4 6 -0.000029004 0.000017311 -0.000008943 5 6 0.000002576 -0.000019604 0.000022523 6 6 -0.000033566 0.000045197 -0.000043092 7 1 0.000013767 0.000007959 -0.000014757 8 1 0.000013798 -0.000008762 -0.000015215 9 1 0.000002735 0.000002449 -0.000000343 10 1 -0.000013026 -0.000000393 -0.000005884 11 1 -0.000002785 0.000000028 -0.000002194 12 1 0.000004357 -0.000003707 -0.000009112 13 6 0.000026093 0.000063814 0.000014859 14 6 -0.000001941 -0.000055570 0.000021848 15 1 -0.000013485 0.000015095 0.000009652 16 1 0.000010262 0.000021671 0.000004707 17 1 0.000012559 -0.000013965 0.000006682 18 1 0.000008497 -0.000024981 -0.000028904 19 6 0.000054550 0.000022145 0.000022343 20 1 -0.000034823 -0.000000998 -0.000020335 21 1 0.000033066 -0.000003222 0.000007847 22 8 -0.000015876 -0.000014260 0.000029963 23 8 0.000018320 -0.000011431 0.000059586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065770 RMS 0.000026091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070095 RMS 0.000014523 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00036 0.00207 0.00352 0.00523 Eigenvalues --- 0.01346 0.01453 0.01498 0.01606 0.02315 Eigenvalues --- 0.02387 0.02529 0.02827 0.03208 0.03530 Eigenvalues --- 0.03618 0.04079 0.04362 0.04646 0.05173 Eigenvalues --- 0.05189 0.05473 0.06959 0.07202 0.07485 Eigenvalues --- 0.07504 0.07955 0.08525 0.09142 0.09463 Eigenvalues --- 0.09574 0.10276 0.10662 0.10968 0.11805 Eigenvalues --- 0.11868 0.12641 0.14567 0.18601 0.18966 Eigenvalues --- 0.23129 0.25515 0.25836 0.25891 0.28659 Eigenvalues --- 0.29220 0.29886 0.30412 0.31508 0.31911 Eigenvalues --- 0.31940 0.32775 0.33984 0.35268 0.35270 Eigenvalues --- 0.35973 0.36065 0.37438 0.38793 0.39116 Eigenvalues --- 0.41540 0.41599 0.43833 Eigenvectors required to have negative eigenvalues: R8 R1 D32 D30 D48 1 -0.56695 -0.55774 0.17656 -0.17290 -0.15645 D36 R5 D53 D14 D26 1 0.15230 0.12322 -0.11814 0.11568 0.11494 RFO step: Lambda0=2.199522404D-10 Lambda=-6.19779405D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00983598 RMS(Int)= 0.00005604 Iteration 2 RMS(Cart)= 0.00007397 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35489 -0.00002 0.00000 -0.01037 -0.01037 4.34451 R2 2.61308 -0.00005 0.00000 0.00003 0.00004 2.61311 R3 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05775 R4 2.86227 -0.00004 0.00000 -0.00005 -0.00005 2.86222 R5 2.61423 -0.00003 0.00000 0.00000 -0.00001 2.61422 R6 2.04342 0.00000 0.00000 0.00022 0.00022 2.04364 R7 2.63117 0.00003 0.00000 0.00120 0.00120 2.63238 R8 4.34178 0.00002 0.00000 0.01021 0.01021 4.35198 R9 2.04360 0.00000 0.00000 -0.00008 -0.00008 2.04352 R10 2.63210 0.00007 0.00000 -0.00037 -0.00037 2.63173 R11 2.61332 0.00001 0.00000 -0.00037 -0.00037 2.61295 R12 2.05776 0.00000 0.00000 0.00003 0.00003 2.05779 R13 2.86244 -0.00003 0.00000 -0.00029 -0.00029 2.86215 R14 2.66713 0.00002 0.00000 0.00012 0.00013 2.66726 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.05431 0.00000 0.00000 -0.00004 -0.00004 2.05427 R17 2.94330 0.00007 0.00000 0.00032 0.00031 2.94361 R18 2.07565 -0.00001 0.00000 -0.00023 -0.00023 2.07541 R19 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R20 2.07543 0.00000 0.00000 0.00020 0.00020 2.07563 R21 2.07630 -0.00001 0.00000 -0.00004 -0.00004 2.07626 R22 2.08717 -0.00002 0.00000 0.00014 0.00014 2.08731 R23 2.06669 0.00001 0.00000 -0.00024 -0.00024 2.06645 R24 2.68481 0.00000 0.00000 -0.00040 -0.00040 2.68442 R25 2.68435 0.00002 0.00000 -0.00014 -0.00014 2.68421 A1 1.69679 0.00002 0.00000 0.00300 0.00301 1.69980 A2 1.73767 -0.00001 0.00000 -0.00243 -0.00242 1.73525 A3 1.64168 -0.00001 0.00000 0.00434 0.00433 1.64601 A4 2.07696 0.00000 0.00000 0.00005 0.00005 2.07701 A5 2.10720 0.00001 0.00000 -0.00237 -0.00240 2.10480 A6 2.02363 -0.00001 0.00000 0.00025 0.00027 2.02389 A7 1.86702 0.00001 0.00000 0.00224 0.00221 1.86923 A8 1.54355 0.00001 0.00000 0.00466 0.00467 1.54823 A9 1.78704 0.00000 0.00000 -0.00371 -0.00369 1.78335 A10 2.22167 0.00000 0.00000 -0.00165 -0.00166 2.22001 A11 1.90196 0.00000 0.00000 -0.00035 -0.00035 1.90161 A12 2.03253 0.00000 0.00000 -0.00007 -0.00006 2.03247 A13 1.86975 0.00000 0.00000 -0.00221 -0.00224 1.86751 A14 2.22004 0.00000 0.00000 0.00140 0.00139 2.22143 A15 1.90178 -0.00001 0.00000 -0.00035 -0.00036 1.90142 A16 1.54809 0.00000 0.00000 -0.00401 -0.00400 1.54409 A17 1.78401 0.00001 0.00000 0.00235 0.00237 1.78638 A18 2.03170 0.00000 0.00000 0.00139 0.00140 2.03310 A19 1.70050 0.00000 0.00000 -0.00329 -0.00328 1.69722 A20 1.73492 0.00001 0.00000 0.00215 0.00216 1.73708 A21 1.64623 -0.00001 0.00000 -0.00423 -0.00424 1.64199 A22 2.07688 0.00000 0.00000 0.00013 0.00014 2.07701 A23 2.10459 0.00001 0.00000 0.00277 0.00274 2.10733 A24 2.02397 -0.00001 0.00000 -0.00062 -0.00061 2.02336 A25 2.06856 -0.00001 0.00000 0.00066 0.00064 2.06920 A26 2.09700 0.00000 0.00000 -0.00060 -0.00060 2.09641 A27 2.09031 0.00000 0.00000 -0.00008 -0.00008 2.09023 A28 2.06932 0.00001 0.00000 -0.00070 -0.00071 2.06861 A29 2.09636 0.00000 0.00000 0.00066 0.00066 2.09702 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09026 A31 1.96914 0.00000 0.00000 0.00012 0.00005 1.96918 A32 1.92242 -0.00001 0.00000 0.00073 0.00076 1.92318 A33 1.88666 -0.00001 0.00000 -0.00141 -0.00138 1.88527 A34 1.93677 0.00001 0.00000 -0.00018 -0.00016 1.93661 A35 1.90542 0.00002 0.00000 0.00020 0.00022 1.90565 A36 1.83801 -0.00001 0.00000 0.00052 0.00051 1.83852 A37 1.96926 -0.00002 0.00000 -0.00011 -0.00018 1.96908 A38 1.92329 0.00000 0.00000 -0.00109 -0.00107 1.92222 A39 1.88532 0.00000 0.00000 0.00133 0.00135 1.88667 A40 1.93644 0.00002 0.00000 0.00036 0.00038 1.93682 A41 1.90538 0.00002 0.00000 0.00040 0.00042 1.90580 A42 1.83873 -0.00001 0.00000 -0.00089 -0.00090 1.83783 A43 1.92951 0.00000 0.00000 0.00063 0.00063 1.93014 A44 1.91800 -0.00001 0.00000 0.00001 0.00002 1.91803 A45 1.91820 -0.00001 0.00000 -0.00022 -0.00021 1.91799 A46 1.91180 0.00002 0.00000 0.00045 0.00045 1.91225 A47 1.91228 0.00002 0.00000 -0.00025 -0.00024 1.91204 A48 1.87319 -0.00003 0.00000 -0.00066 -0.00069 1.87251 A49 1.84838 0.00003 0.00000 -0.00180 -0.00184 1.84655 A50 1.84854 0.00001 0.00000 -0.00179 -0.00185 1.84669 D1 1.00104 -0.00001 0.00000 -0.00914 -0.00915 0.99189 D2 -3.03573 0.00000 0.00000 -0.00870 -0.00870 -3.04442 D3 -0.99782 0.00000 0.00000 -0.00799 -0.00798 -1.00580 D4 3.11508 0.00000 0.00000 -0.00887 -0.00888 3.10620 D5 -0.92168 0.00000 0.00000 -0.00844 -0.00843 -0.93012 D6 1.11622 0.00000 0.00000 -0.00772 -0.00772 1.10851 D7 -1.12297 -0.00002 0.00000 -0.00804 -0.00803 -1.13101 D8 1.12345 -0.00001 0.00000 -0.00760 -0.00759 1.11586 D9 -3.12182 -0.00002 0.00000 -0.00689 -0.00687 -3.12870 D10 -1.15069 0.00000 0.00000 -0.00292 -0.00291 -1.15359 D11 1.74167 0.00000 0.00000 -0.00308 -0.00306 1.73861 D12 -2.98621 0.00000 0.00000 -0.00190 -0.00190 -2.98811 D13 -0.09385 0.00000 0.00000 -0.00206 -0.00206 -0.09591 D14 0.57914 0.00001 0.00000 0.00356 0.00355 0.58269 D15 -2.81168 0.00000 0.00000 0.00340 0.00339 -2.80829 D16 1.21872 0.00001 0.00000 -0.01152 -0.01153 1.20719 D17 -0.95610 0.00000 0.00000 -0.01192 -0.01193 -0.96802 D18 -2.95570 0.00002 0.00000 -0.01215 -0.01217 -2.96787 D19 -0.54199 -0.00001 0.00000 -0.01730 -0.01730 -0.55929 D20 -2.71681 -0.00002 0.00000 -0.01770 -0.01769 -2.73450 D21 1.56677 0.00000 0.00000 -0.01793 -0.01793 1.54884 D22 3.01106 -0.00001 0.00000 -0.01197 -0.01198 2.99908 D23 0.83624 -0.00001 0.00000 -0.01238 -0.01238 0.82386 D24 -1.16337 0.00001 0.00000 -0.01261 -0.01261 -1.17598 D25 -0.00542 0.00001 0.00000 0.01080 0.01080 0.00538 D26 1.77092 0.00001 0.00000 0.00422 0.00421 1.77513 D27 -1.92317 0.00000 0.00000 0.00931 0.00930 -1.91386 D28 -1.77414 0.00000 0.00000 0.00344 0.00345 -1.77068 D29 0.00220 0.00000 0.00000 -0.00314 -0.00313 -0.00094 D30 2.59130 -0.00001 0.00000 0.00195 0.00196 2.59326 D31 1.91459 0.00001 0.00000 0.00744 0.00745 1.92204 D32 -2.59226 0.00001 0.00000 0.00087 0.00086 -2.59139 D33 -0.00316 0.00000 0.00000 0.00596 0.00596 0.00280 D34 2.15640 0.00001 0.00000 0.00461 0.00459 2.16099 D35 0.18327 0.00001 0.00000 0.00396 0.00396 0.18722 D36 -2.47775 0.00002 0.00000 0.00802 0.00802 -2.46972 D37 -0.99181 0.00000 0.00000 -0.00936 -0.00935 -1.00116 D38 -3.10610 -0.00001 0.00000 -0.00915 -0.00914 -3.11524 D39 1.13103 0.00001 0.00000 -0.00792 -0.00793 1.12311 D40 3.04441 0.00000 0.00000 -0.00886 -0.00887 3.03554 D41 0.93013 0.00000 0.00000 -0.00865 -0.00866 0.92147 D42 -1.11593 0.00001 0.00000 -0.00743 -0.00744 -1.12337 D43 1.00655 0.00000 0.00000 -0.00956 -0.00957 0.99698 D44 -1.10773 -0.00001 0.00000 -0.00935 -0.00936 -1.11709 D45 3.12940 0.00000 0.00000 -0.00812 -0.00814 3.12126 D46 -0.17832 -0.00001 0.00000 -0.01335 -0.01335 -0.19167 D47 -2.15305 -0.00001 0.00000 -0.01182 -0.01179 -2.16484 D48 2.47767 -0.00002 0.00000 -0.00880 -0.00879 2.46888 D49 1.15377 -0.00001 0.00000 -0.00266 -0.00267 1.15109 D50 -1.73835 -0.00001 0.00000 -0.00253 -0.00254 -1.74089 D51 2.98829 0.00000 0.00000 -0.00209 -0.00209 2.98620 D52 0.09618 0.00000 0.00000 -0.00196 -0.00196 0.09422 D53 -0.58317 -0.00001 0.00000 0.00375 0.00376 -0.57941 D54 2.80790 0.00000 0.00000 0.00388 0.00389 2.81180 D55 -1.20805 0.00000 0.00000 -0.01156 -0.01155 -1.21960 D56 0.96709 0.00000 0.00000 -0.01200 -0.01200 0.95509 D57 2.96726 -0.00001 0.00000 -0.01290 -0.01288 2.95438 D58 0.55935 0.00000 0.00000 -0.01751 -0.01751 0.54184 D59 2.73449 0.00000 0.00000 -0.01795 -0.01796 2.71653 D60 -1.54852 -0.00001 0.00000 -0.01884 -0.01884 -1.56736 D61 -2.99970 0.00000 0.00000 -0.01169 -0.01168 -3.01138 D62 -0.82456 0.00000 0.00000 -0.01213 -0.01214 -0.83669 D63 1.17562 -0.00001 0.00000 -0.01303 -0.01302 1.16260 D64 -0.00120 0.00000 0.00000 0.00299 0.00299 0.00179 D65 -2.89445 0.00001 0.00000 0.00305 0.00305 -2.89140 D66 2.89190 -0.00001 0.00000 0.00278 0.00278 2.89467 D67 -0.00136 0.00000 0.00000 0.00284 0.00284 0.00148 D68 -0.01112 0.00000 0.00000 0.02246 0.02246 0.01135 D69 -2.17905 0.00001 0.00000 0.02371 0.02372 -2.15534 D70 2.08527 0.00001 0.00000 0.02435 0.02434 2.10961 D71 2.15584 0.00000 0.00000 0.02338 0.02337 2.17921 D72 -0.01210 0.00001 0.00000 0.02462 0.02462 0.01252 D73 -2.03096 0.00000 0.00000 0.02526 0.02525 -2.00572 D74 -2.10914 0.00001 0.00000 0.02402 0.02403 -2.08511 D75 2.00611 0.00001 0.00000 0.02527 0.02528 2.03139 D76 -0.01276 0.00001 0.00000 0.02591 0.02591 0.01315 D77 1.79335 -0.00004 0.00000 -0.01293 -0.01294 1.78041 D78 -2.36682 -0.00003 0.00000 -0.01186 -0.01185 -2.37867 D79 -0.29202 -0.00001 0.00000 -0.01228 -0.01229 -0.30430 D80 -1.79512 0.00004 0.00000 0.01639 0.01639 -1.77872 D81 2.36462 0.00003 0.00000 0.01591 0.01591 2.38053 D82 0.29013 0.00000 0.00000 0.01589 0.01590 0.30602 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.045723 0.001800 NO RMS Displacement 0.009836 0.001200 NO Predicted change in Energy=-3.141832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.195745 0.355093 0.026094 2 6 0 -1.375101 -0.321754 -1.203793 3 6 0 -1.372951 -1.705132 -1.199619 4 6 0 -3.202202 -2.377624 0.027276 5 6 0 -2.879125 -1.717113 1.198275 6 6 0 -2.874644 -0.305667 1.197600 7 1 0 -1.699713 -2.363023 -1.993215 8 1 0 -1.703526 0.329130 -2.002553 9 1 0 -2.405962 0.232875 2.017378 10 1 0 -3.067172 -3.456908 -0.024656 11 1 0 -2.415076 -2.257812 2.019275 12 1 0 -3.055826 1.433667 -0.027117 13 6 0 -4.207642 -0.230530 -0.936815 14 6 0 -4.205083 -1.788210 -0.942668 15 1 0 -4.042959 0.166396 -1.947511 16 1 0 -5.203742 0.127808 -0.642554 17 1 0 -4.026440 -2.177239 -1.954191 18 1 0 -5.203692 -2.152124 -0.664256 19 6 0 0.488676 -1.007787 -0.159013 20 1 0 1.375397 -1.010176 -0.817621 21 1 0 0.790356 -1.003313 0.892058 22 8 0 -0.311093 0.134699 -0.429217 23 8 0 -0.309905 -2.153222 -0.419475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299018 0.000000 3 C 3.011557 1.383386 0.000000 4 C 2.732725 3.013375 2.302971 0.000000 5 C 2.401727 3.158962 2.831713 1.382712 0.000000 6 C 1.382800 2.831179 3.155986 2.402075 1.411453 7 H 3.701874 2.212541 1.081383 2.517949 3.463210 8 H 2.518491 1.081449 2.211833 3.700372 3.976737 9 H 2.145671 3.427277 3.895132 3.377753 2.167318 10 H 3.814506 3.752686 2.705484 1.088937 2.134903 11 H 3.377793 3.901030 3.428230 2.145223 1.087078 12 H 1.088913 2.700168 3.749519 3.814489 3.385295 13 C 1.514624 2.846557 3.206087 2.559374 2.921215 14 C 2.559494 3.198042 2.844978 1.514586 2.519296 15 H 2.156037 2.812272 3.345281 3.328467 3.846828 16 H 2.128569 3.895586 4.283101 3.275977 3.492310 17 H 3.320284 3.321975 2.798798 2.155396 3.386162 18 H 3.285509 4.277787 3.893712 2.129561 3.010293 19 C 3.932768 2.244075 2.243837 3.941287 3.699657 20 H 4.844703 2.861520 2.860472 4.851616 4.760731 21 H 4.299321 3.089712 3.089913 4.310116 3.750783 22 O 2.928668 1.392994 2.259655 3.857287 3.559877 23 O 3.849447 2.259219 1.392650 2.935187 3.067279 6 7 8 9 10 6 C 0.000000 7 H 3.974227 0.000000 8 H 3.466333 2.692172 0.000000 9 H 1.087072 4.829320 4.081975 0.000000 10 H 3.385454 2.634720 4.483937 4.268677 0.000000 11 H 2.167308 4.077118 4.834633 2.490705 2.457787 12 H 2.134957 4.485470 2.636487 2.458492 4.890589 13 C 2.517590 3.457342 2.778419 3.491139 3.541500 14 C 2.923825 2.776857 3.444455 4.010423 2.218589 15 H 3.388145 3.448311 2.345731 4.290049 4.216381 16 H 2.999795 4.506300 3.760537 3.861846 4.218639 17 H 3.842292 2.334459 3.417624 4.920159 2.506163 18 H 3.507189 3.753462 4.494310 4.550459 2.583847 19 C 3.693954 3.160698 3.160971 3.828166 4.319758 20 H 4.756081 3.559286 3.560558 4.886827 5.133392 21 H 3.743300 4.046487 4.046434 3.607071 4.662727 22 O 3.067939 3.257756 2.109990 3.222412 4.545249 23 O 3.550532 2.110033 3.257359 4.003145 3.075386 11 12 13 14 15 11 H 0.000000 12 H 4.269110 0.000000 13 C 4.007697 2.218960 0.000000 14 C 3.492528 3.541119 1.557694 0.000000 15 H 4.925665 2.503661 1.098261 2.203743 0.000000 16 H 4.533561 2.587968 1.098731 2.181402 1.746946 17 H 4.288522 4.206465 2.203988 1.098379 2.343703 18 H 3.871548 4.228141 2.181497 1.098711 2.893023 19 C 3.839178 4.305995 4.823330 4.822297 5.011302 20 H 4.896148 5.121816 5.638474 5.635843 5.658582 21 H 3.622042 4.645091 5.377915 5.379284 5.726457 22 O 4.018205 3.063096 3.946409 4.373142 4.029025 23 O 3.223381 4.534291 4.376841 3.947071 4.653086 16 17 18 19 20 16 H 0.000000 17 H 2.901667 0.000000 18 H 2.280035 1.746564 0.000000 19 C 5.824690 4.997656 5.828193 0.000000 20 H 6.679127 5.642134 6.679220 1.104556 0.000000 21 H 6.289967 5.716710 6.298452 1.093518 1.807021 22 O 4.897303 4.634049 5.405768 1.420533 2.075053 23 O 5.403934 4.021015 4.899905 1.420421 2.074926 21 22 23 21 H 0.000000 22 O 2.062530 0.000000 23 O 2.062277 2.287942 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.098738 -1.365579 0.291085 2 6 0 -0.755629 -0.691412 -0.888876 3 6 0 -0.756550 0.691973 -0.889535 4 6 0 1.107420 1.367118 0.282417 5 6 0 0.817274 0.711016 1.464466 6 6 0 0.811642 -0.700419 1.468911 7 1 0 -0.451979 1.346777 -1.694431 8 1 0 -0.450594 -1.345395 -1.694352 9 1 0 0.366050 -1.235655 2.303594 10 1 0 0.971833 2.446334 0.230533 11 1 0 0.377214 1.255015 2.296422 12 1 0 0.956495 -2.444207 0.245692 13 6 0 2.083289 -0.784257 -0.702297 14 6 0 2.081814 0.773395 -0.713584 15 1 0 1.889587 -1.184581 -1.706487 16 1 0 3.087073 -1.142458 -0.435239 17 1 0 1.874766 1.159030 -1.720983 18 1 0 3.088235 1.137383 -0.464993 19 6 0 -2.588364 -0.000031 0.206090 20 1 0 -3.493468 0.000845 -0.427020 21 1 0 -2.860009 -0.000541 1.265330 22 8 0 -1.797526 -1.144181 -0.082723 23 8 0 -1.796599 1.143760 -0.081043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536968 0.9989366 0.9272950 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1456223522 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003329 -0.000163 0.001012 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585418 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 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 -0.000004743 0.000031000 -0.000010069 2 6 -0.000081018 0.000052143 -0.000081945 3 6 -0.000062559 -0.000042792 -0.000029977 4 6 0.000026886 -0.000008903 -0.000013367 5 6 -0.000015300 0.000018247 0.000007949 6 6 0.000024417 -0.000033024 0.000021468 7 1 -0.000007822 0.000004332 -0.000002697 8 1 -0.000017805 0.000015532 0.000013512 9 1 0.000000346 -0.000001216 -0.000002323 10 1 0.000001320 -0.000001307 0.000013599 11 1 0.000006460 0.000001750 -0.000003639 12 1 -0.000004498 0.000003480 0.000004408 13 6 -0.000006790 -0.000025821 -0.000010340 14 6 0.000005919 0.000012882 -0.000025805 15 1 0.000020202 -0.000013588 -0.000006526 16 1 -0.000005113 -0.000005585 -0.000012829 17 1 -0.000013354 0.000004134 -0.000005103 18 1 -0.000002652 0.000015448 0.000023930 19 6 0.000047030 0.000075334 0.000079956 20 1 -0.000008289 0.000009289 -0.000003934 21 1 0.000002200 0.000000581 0.000015843 22 8 0.000085255 -0.000069491 0.000029747 23 8 0.000009906 -0.000042427 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085255 RMS 0.000029926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087598 RMS 0.000015326 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00064 0.00212 0.00309 0.00538 Eigenvalues --- 0.01346 0.01451 0.01495 0.01606 0.02314 Eigenvalues --- 0.02394 0.02529 0.02819 0.03206 0.03534 Eigenvalues --- 0.03624 0.04079 0.04362 0.04640 0.05166 Eigenvalues --- 0.05189 0.05472 0.06878 0.07199 0.07480 Eigenvalues --- 0.07504 0.07958 0.08525 0.09137 0.09458 Eigenvalues --- 0.09565 0.10317 0.10664 0.10968 0.11805 Eigenvalues --- 0.11868 0.12638 0.14567 0.18597 0.18956 Eigenvalues --- 0.23085 0.25504 0.25816 0.25891 0.28659 Eigenvalues --- 0.29170 0.29886 0.30412 0.31508 0.31911 Eigenvalues --- 0.31913 0.32785 0.33992 0.35268 0.35270 Eigenvalues --- 0.35972 0.36065 0.37460 0.38793 0.39121 Eigenvalues --- 0.41536 0.41594 0.43831 Eigenvectors required to have negative eigenvalues: R1 R8 D30 D32 D36 1 -0.56597 -0.55908 -0.17470 0.17427 0.15365 D48 R5 D14 D53 D28 1 -0.15248 0.12304 0.11790 -0.11606 -0.11314 RFO step: Lambda0=9.284753889D-09 Lambda=-2.28241226D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465777 RMS(Int)= 0.00001238 Iteration 2 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34451 -0.00002 0.00000 0.00416 0.00416 4.34868 R2 2.61311 0.00003 0.00000 -0.00006 -0.00006 2.61305 R3 2.05775 0.00000 0.00000 0.00003 0.00003 2.05777 R4 2.86222 0.00002 0.00000 0.00001 0.00001 2.86223 R5 2.61422 0.00003 0.00000 0.00002 0.00002 2.61424 R6 2.04364 0.00001 0.00000 -0.00009 -0.00009 2.04355 R7 2.63238 0.00009 0.00000 -0.00023 -0.00023 2.63214 R8 4.35198 -0.00002 0.00000 -0.00413 -0.00413 4.34786 R9 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R10 2.63173 0.00007 0.00000 0.00043 0.00043 2.63215 R11 2.61295 0.00000 0.00000 0.00012 0.00012 2.61307 R12 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R13 2.86215 0.00002 0.00000 0.00009 0.00009 2.86224 R14 2.66726 -0.00002 0.00000 -0.00005 -0.00004 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.94361 -0.00002 0.00000 -0.00007 -0.00007 2.94354 R18 2.07541 0.00000 0.00000 0.00011 0.00011 2.07552 R19 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R20 2.07563 0.00000 0.00000 -0.00011 -0.00011 2.07553 R21 2.07626 0.00000 0.00000 0.00002 0.00002 2.07629 R22 2.08731 0.00000 0.00000 -0.00005 -0.00005 2.08725 R23 2.06645 0.00001 0.00000 0.00011 0.00011 2.06656 R24 2.68442 -0.00003 0.00000 -0.00004 -0.00004 2.68438 R25 2.68421 0.00007 0.00000 0.00022 0.00022 2.68443 A1 1.69980 0.00000 0.00000 -0.00139 -0.00139 1.69841 A2 1.73525 0.00000 0.00000 0.00112 0.00112 1.73637 A3 1.64601 -0.00001 0.00000 -0.00210 -0.00210 1.64391 A4 2.07701 0.00000 0.00000 -0.00006 -0.00006 2.07694 A5 2.10480 0.00000 0.00000 0.00128 0.00127 2.10607 A6 2.02389 0.00001 0.00000 -0.00020 -0.00020 2.02369 A7 1.86923 0.00000 0.00000 -0.00091 -0.00092 1.86831 A8 1.54823 -0.00001 0.00000 -0.00214 -0.00214 1.54609 A9 1.78335 0.00000 0.00000 0.00150 0.00150 1.78485 A10 2.22001 0.00001 0.00000 0.00090 0.00090 2.22091 A11 1.90161 -0.00003 0.00000 -0.00005 -0.00005 1.90156 A12 2.03247 0.00002 0.00000 0.00015 0.00015 2.03262 A13 1.86751 0.00000 0.00000 0.00095 0.00094 1.86846 A14 2.22143 0.00000 0.00000 -0.00056 -0.00056 2.22087 A15 1.90142 -0.00001 0.00000 0.00013 0.00013 1.90155 A16 1.54409 0.00000 0.00000 0.00195 0.00195 1.54604 A17 1.78638 0.00000 0.00000 -0.00155 -0.00154 1.78484 A18 2.03310 0.00001 0.00000 -0.00048 -0.00048 2.03262 A19 1.69722 0.00000 0.00000 0.00133 0.00133 1.69855 A20 1.73708 0.00000 0.00000 -0.00092 -0.00092 1.73616 A21 1.64199 -0.00001 0.00000 0.00200 0.00199 1.64399 A22 2.07701 -0.00001 0.00000 -0.00007 -0.00007 2.07694 A23 2.10733 0.00000 0.00000 -0.00125 -0.00126 2.10607 A24 2.02336 0.00001 0.00000 0.00032 0.00032 2.02368 A25 2.06920 0.00001 0.00000 -0.00028 -0.00028 2.06892 A26 2.09641 0.00000 0.00000 0.00027 0.00027 2.09668 A27 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A28 2.06861 0.00000 0.00000 0.00033 0.00033 2.06894 A29 2.09702 0.00000 0.00000 -0.00035 -0.00035 2.09668 A30 2.09026 0.00000 0.00000 -0.00002 -0.00001 2.09024 A31 1.96918 0.00000 0.00000 0.00001 -0.00001 1.96917 A32 1.92318 0.00000 0.00000 -0.00044 -0.00043 1.92275 A33 1.88527 0.00000 0.00000 0.00068 0.00069 1.88596 A34 1.93661 0.00000 0.00000 0.00006 0.00007 1.93667 A35 1.90565 -0.00001 0.00000 -0.00004 -0.00004 1.90561 A36 1.83852 0.00000 0.00000 -0.00027 -0.00027 1.83825 A37 1.96908 0.00001 0.00000 0.00011 0.00009 1.96917 A38 1.92222 0.00000 0.00000 0.00051 0.00051 1.92273 A39 1.88667 0.00000 0.00000 -0.00069 -0.00069 1.88598 A40 1.93682 0.00000 0.00000 -0.00017 -0.00016 1.93666 A41 1.90580 -0.00001 0.00000 -0.00018 -0.00017 1.90562 A42 1.83783 0.00001 0.00000 0.00042 0.00042 1.83825 A43 1.93014 0.00000 0.00000 -0.00010 -0.00010 1.93003 A44 1.91803 -0.00001 0.00000 -0.00009 -0.00009 1.91794 A45 1.91799 0.00001 0.00000 -0.00003 -0.00003 1.91795 A46 1.91225 0.00002 0.00000 -0.00002 -0.00002 1.91224 A47 1.91204 0.00002 0.00000 0.00016 0.00016 1.91220 A48 1.87251 -0.00003 0.00000 0.00009 0.00009 1.87260 A49 1.84655 0.00005 0.00000 0.00073 0.00072 1.84727 A50 1.84669 0.00002 0.00000 0.00058 0.00057 1.84726 D1 0.99189 -0.00001 0.00000 0.00458 0.00458 0.99647 D2 -3.04442 0.00001 0.00000 0.00454 0.00454 -3.03988 D3 -1.00580 0.00002 0.00000 0.00432 0.00432 -1.00148 D4 3.10620 -0.00001 0.00000 0.00442 0.00442 3.11061 D5 -0.93012 0.00000 0.00000 0.00438 0.00438 -0.92574 D6 1.10851 0.00002 0.00000 0.00416 0.00416 1.11267 D7 -1.13101 0.00000 0.00000 0.00392 0.00393 -1.12708 D8 1.11586 0.00001 0.00000 0.00388 0.00389 1.11975 D9 -3.12870 0.00003 0.00000 0.00367 0.00367 -3.12502 D10 -1.15359 0.00000 0.00000 0.00130 0.00130 -1.15229 D11 1.73861 0.00000 0.00000 0.00116 0.00117 1.73977 D12 -2.98811 0.00000 0.00000 0.00085 0.00084 -2.98727 D13 -0.09591 0.00000 0.00000 0.00071 0.00071 -0.09520 D14 0.58269 -0.00001 0.00000 -0.00176 -0.00176 0.58093 D15 -2.80829 -0.00001 0.00000 -0.00189 -0.00190 -2.81019 D16 1.20719 0.00001 0.00000 0.00607 0.00607 1.21326 D17 -0.96802 0.00001 0.00000 0.00632 0.00632 -0.96170 D18 -2.96787 0.00000 0.00000 0.00649 0.00649 -2.96138 D19 -0.55929 0.00001 0.00000 0.00876 0.00876 -0.55053 D20 -2.73450 0.00001 0.00000 0.00901 0.00901 -2.72549 D21 1.54884 0.00000 0.00000 0.00918 0.00918 1.55802 D22 2.99908 0.00001 0.00000 0.00622 0.00621 3.00529 D23 0.82386 0.00001 0.00000 0.00647 0.00647 0.83033 D24 -1.17598 0.00000 0.00000 0.00663 0.00663 -1.16935 D25 0.00538 0.00000 0.00000 -0.00534 -0.00534 0.00004 D26 1.77513 0.00000 0.00000 -0.00219 -0.00219 1.77294 D27 -1.91386 0.00001 0.00000 -0.00408 -0.00408 -1.91794 D28 -1.77068 0.00000 0.00000 -0.00213 -0.00212 -1.77281 D29 -0.00094 0.00001 0.00000 0.00102 0.00102 0.00009 D30 2.59326 0.00001 0.00000 -0.00087 -0.00086 2.59239 D31 1.92204 -0.00001 0.00000 -0.00407 -0.00407 1.91797 D32 -2.59139 0.00000 0.00000 -0.00092 -0.00092 -2.59232 D33 0.00280 0.00000 0.00000 -0.00281 -0.00281 -0.00001 D34 2.16099 -0.00001 0.00000 -0.00055 -0.00055 2.16043 D35 0.18722 0.00000 0.00000 -0.00021 -0.00021 0.18702 D36 -2.46972 -0.00001 0.00000 -0.00219 -0.00219 -2.47191 D37 -1.00116 0.00000 0.00000 0.00460 0.00460 -0.99656 D38 -3.11524 0.00001 0.00000 0.00455 0.00455 -3.11069 D39 1.12311 0.00000 0.00000 0.00392 0.00392 1.12703 D40 3.03554 0.00000 0.00000 0.00428 0.00428 3.03982 D41 0.92147 0.00001 0.00000 0.00422 0.00422 0.92569 D42 -1.12337 0.00000 0.00000 0.00360 0.00359 -1.11977 D43 0.99698 -0.00001 0.00000 0.00444 0.00444 1.00142 D44 -1.11709 -0.00001 0.00000 0.00439 0.00438 -1.11271 D45 3.12126 -0.00001 0.00000 0.00376 0.00376 3.12501 D46 -0.19167 0.00001 0.00000 0.00467 0.00467 -0.18700 D47 -2.16484 0.00002 0.00000 0.00427 0.00427 -2.16057 D48 2.46888 0.00001 0.00000 0.00295 0.00295 2.47183 D49 1.15109 0.00000 0.00000 0.00131 0.00131 1.15240 D50 -1.74089 0.00000 0.00000 0.00130 0.00130 -1.73959 D51 2.98620 0.00000 0.00000 0.00102 0.00102 2.98722 D52 0.09422 0.00001 0.00000 0.00101 0.00101 0.09523 D53 -0.57941 0.00000 0.00000 -0.00160 -0.00160 -0.58100 D54 2.81180 0.00001 0.00000 -0.00161 -0.00161 2.81019 D55 -1.21960 0.00000 0.00000 0.00603 0.00603 -1.21357 D56 0.95509 0.00000 0.00000 0.00628 0.00628 0.96137 D57 2.95438 0.00001 0.00000 0.00666 0.00666 2.96105 D58 0.54184 0.00000 0.00000 0.00860 0.00860 0.55044 D59 2.71653 0.00000 0.00000 0.00885 0.00884 2.72537 D60 -1.56736 0.00001 0.00000 0.00923 0.00923 -1.55813 D61 -3.01138 0.00000 0.00000 0.00598 0.00598 -3.00540 D62 -0.83669 0.00000 0.00000 0.00623 0.00623 -0.83047 D63 1.16260 0.00001 0.00000 0.00661 0.00661 1.16921 D64 0.00179 0.00000 0.00000 -0.00171 -0.00171 0.00008 D65 -2.89140 0.00000 0.00000 -0.00153 -0.00153 -2.89293 D66 2.89467 0.00000 0.00000 -0.00167 -0.00166 2.89301 D67 0.00148 0.00000 0.00000 -0.00148 -0.00148 0.00000 D68 0.01135 -0.00001 0.00000 -0.01127 -0.01127 0.00008 D69 -2.15534 -0.00001 0.00000 -0.01189 -0.01189 -2.16723 D70 2.10961 -0.00001 0.00000 -0.01220 -0.01220 2.09741 D71 2.17921 0.00000 0.00000 -0.01180 -0.01180 2.16741 D72 0.01252 -0.00001 0.00000 -0.01242 -0.01242 0.00010 D73 -2.00572 -0.00001 0.00000 -0.01273 -0.01273 -2.01844 D74 -2.08511 0.00000 0.00000 -0.01211 -0.01211 -2.09722 D75 2.03139 -0.00001 0.00000 -0.01273 -0.01273 2.01866 D76 0.01315 -0.00001 0.00000 -0.01304 -0.01304 0.00011 D77 1.78041 0.00000 0.00000 0.00309 0.00309 1.78350 D78 -2.37867 0.00001 0.00000 0.00289 0.00289 -2.37579 D79 -0.30430 0.00002 0.00000 0.00313 0.00313 -0.30118 D80 -1.77872 0.00001 0.00000 -0.00477 -0.00477 -1.78350 D81 2.38053 -0.00001 0.00000 -0.00473 -0.00473 2.37580 D82 0.30602 -0.00002 0.00000 -0.00485 -0.00485 0.30117 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.022069 0.001800 NO RMS Displacement 0.004658 0.001200 NO Predicted change in Energy=-1.136504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.198585 0.355771 0.026439 2 6 0 -1.374202 -0.319293 -1.203007 3 6 0 -1.374387 -1.702689 -1.202753 4 6 0 -3.198576 -2.377005 0.026578 5 6 0 -2.875853 -1.716273 1.197625 6 6 0 -2.875814 -0.304843 1.197531 7 1 0 -1.702451 -2.357305 -1.998545 8 1 0 -1.702150 0.335154 -1.998984 9 1 0 -2.408911 0.234825 2.017591 10 1 0 -3.061183 -3.455955 -0.025887 11 1 0 -2.408983 -2.255860 2.017756 12 1 0 -3.061177 1.434712 -0.026148 13 6 0 -4.206484 -0.231839 -0.939458 14 6 0 -4.206439 -1.789495 -0.939424 15 1 0 -4.035420 0.161087 -1.950721 16 1 0 -5.203745 0.129175 -0.652515 17 1 0 -4.035246 -2.182442 -1.950659 18 1 0 -5.203705 -2.150566 -0.652577 19 6 0 0.487884 -1.011023 -0.157891 20 1 0 1.376877 -1.011238 -0.813385 21 1 0 0.786017 -1.010891 0.894261 22 8 0 -0.310174 0.133063 -0.426280 23 8 0 -0.310464 -2.155032 -0.425866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301222 0.000000 3 C 3.012618 1.383396 0.000000 4 C 2.732776 3.012374 2.300788 0.000000 5 C 2.401916 3.157458 2.831325 1.382775 0.000000 6 C 1.382768 2.831542 3.157470 2.401908 1.411430 7 H 3.701319 2.212267 1.081404 2.517916 3.464578 8 H 2.518349 1.081402 2.212287 3.701081 3.975455 9 H 2.145437 3.427815 3.898052 3.377774 2.167294 10 H 3.814560 3.751022 2.702635 1.088927 2.134905 11 H 3.377785 3.897996 3.427545 2.145442 1.087077 12 H 1.088926 2.703223 3.751392 3.814557 3.385362 13 C 1.514629 2.845861 3.202109 2.559461 2.922541 14 C 2.559458 3.201958 2.845593 1.514634 2.518492 15 H 2.155772 2.805694 3.333798 3.324444 3.844627 16 H 2.129082 3.894812 4.280475 3.280672 3.499682 17 H 3.324371 3.333386 2.805298 2.155769 3.387211 18 H 3.280746 4.280377 3.894479 2.129101 3.005121 19 C 3.936008 2.244576 2.244592 3.935724 3.694527 20 H 4.848595 2.863395 2.863418 4.848260 4.756779 21 H 4.300923 3.089238 3.089239 4.300712 3.741508 22 O 2.932145 1.392870 2.259523 3.853361 3.555253 23 O 3.853564 2.259519 1.392875 2.931752 3.067483 6 7 8 9 10 6 C 0.000000 7 H 3.975460 0.000000 8 H 3.464793 2.692459 0.000000 9 H 1.087078 4.831933 4.079516 0.000000 10 H 3.385353 2.635254 4.484706 4.268854 0.000000 11 H 2.167295 4.079234 4.831890 2.490685 2.458062 12 H 2.134900 4.485073 2.635918 2.458058 4.890667 13 C 2.518478 3.451008 2.777727 3.491873 3.541363 14 C 2.922555 2.777427 3.450835 4.009104 2.218840 15 H 3.387220 3.433268 2.340251 4.289343 4.211546 16 H 3.005046 4.500382 3.757203 3.866746 4.223315 17 H 3.844575 2.339829 3.432777 4.922921 2.505071 18 H 3.499810 3.756747 4.500278 4.542110 2.585959 19 C 3.694635 3.161970 3.161972 3.830963 4.311727 20 H 4.756906 3.563533 3.563541 4.888689 5.127686 21 H 3.741589 4.046435 4.046440 3.608496 4.650372 22 O 3.067741 3.257666 2.109937 3.222974 4.539759 23 O 3.555227 2.109945 3.257686 4.010658 3.069013 11 12 13 14 15 11 H 0.000000 12 H 4.268866 0.000000 13 C 4.009088 2.218841 0.000000 14 C 3.491885 3.541357 1.557656 0.000000 15 H 4.922980 2.505045 1.098320 2.203801 0.000000 16 H 4.541964 2.585994 1.098725 2.181337 1.746809 17 H 4.289340 4.211455 2.203793 1.098322 2.343529 18 H 3.866813 4.223395 2.181345 1.098723 2.897207 19 C 3.830782 4.312170 4.822351 4.822187 5.004834 20 H 4.888473 5.128229 5.638908 5.638705 5.653391 21 H 3.608353 4.650701 5.375362 5.375244 5.719590 22 O 4.010644 3.069595 3.946864 4.374978 4.025191 23 O 3.222613 4.540095 4.375091 3.946642 4.643801 16 17 18 19 20 16 H 0.000000 17 H 2.897264 0.000000 18 H 2.279741 1.746806 0.000000 19 C 5.825749 5.004493 5.825587 0.000000 20 H 6.680644 5.652980 6.680418 1.104527 0.000000 21 H 6.290430 5.719325 6.290337 1.093575 1.806978 22 O 4.898800 4.643432 5.404889 1.420515 2.074949 23 O 5.404921 4.024891 4.898493 1.420538 2.074983 21 22 23 21 H 0.000000 22 O 2.062546 0.000000 23 O 2.062538 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.102999 -1.366412 0.286913 2 6 0 -0.755746 -0.691616 -0.890090 3 6 0 -0.755743 0.691780 -0.889859 4 6 0 1.102622 1.366364 0.287019 5 6 0 0.813467 0.705608 1.466789 6 6 0 0.813618 -0.705823 1.466714 7 1 0 -0.450562 1.346428 -1.694679 8 1 0 -0.450509 -1.346032 -1.695074 9 1 0 0.370330 -1.245540 2.299744 10 1 0 0.963643 2.445294 0.238474 11 1 0 0.370067 1.245145 2.299875 12 1 0 0.964296 -2.445373 0.238275 13 6 0 2.082904 -0.778682 -0.707300 14 6 0 2.082648 0.778975 -0.707285 15 1 0 1.883165 -1.171647 -1.713277 16 1 0 3.087981 -1.139555 -0.448868 17 1 0 1.882674 1.171882 -1.713240 18 1 0 3.087629 1.140186 -0.448958 19 6 0 -2.587410 -0.000122 0.207620 20 1 0 -3.494709 -0.000038 -0.422293 21 1 0 -2.855461 -0.000277 1.267835 22 8 0 -1.797163 -1.144104 -0.083372 23 8 0 -1.797173 1.143991 -0.082995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534263 0.9990809 0.9274550 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1487121423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001522 0.000092 -0.000435 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0093 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 0.000001151 -0.000000122 -0.000001815 2 6 0.000011607 0.000008030 0.000007488 3 6 0.000008310 -0.000005938 0.000009984 4 6 0.000001116 -0.000001910 -0.000006086 5 6 -0.000001589 0.000001936 0.000006111 6 6 0.000000418 -0.000001596 -0.000000036 7 1 0.000004028 0.000000921 -0.000002114 8 1 -0.000000192 0.000000524 0.000001825 9 1 -0.000001872 0.000000082 0.000000605 10 1 -0.000002996 -0.000000607 0.000000516 11 1 -0.000002026 0.000000071 0.000000414 12 1 0.000002080 -0.000000215 -0.000003067 13 6 0.000001996 0.000001465 0.000000199 14 6 -0.000001445 -0.000002395 -0.000000836 15 1 0.000001143 -0.000000024 -0.000000874 16 1 0.000000252 0.000000923 -0.000002305 17 1 0.000000641 -0.000000885 -0.000000757 18 1 0.000000474 -0.000000202 -0.000001399 19 6 -0.000008469 -0.000009965 -0.000009946 20 1 0.000000046 -0.000001621 0.000003061 21 1 -0.000003283 0.000001808 0.000000124 22 8 -0.000012684 0.000006824 0.000000143 23 8 0.000001292 0.000002896 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012684 RMS 0.000004084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014966 RMS 0.000002433 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00063 0.00221 0.00309 0.00535 Eigenvalues --- 0.01346 0.01450 0.01495 0.01606 0.02314 Eigenvalues --- 0.02397 0.02529 0.02808 0.03203 0.03533 Eigenvalues --- 0.03624 0.04079 0.04362 0.04637 0.05151 Eigenvalues --- 0.05189 0.05469 0.06722 0.07197 0.07470 Eigenvalues --- 0.07504 0.07959 0.08524 0.09116 0.09458 Eigenvalues --- 0.09554 0.10327 0.10664 0.10968 0.11806 Eigenvalues --- 0.11868 0.12640 0.14567 0.18598 0.18941 Eigenvalues --- 0.23085 0.25497 0.25819 0.25891 0.28656 Eigenvalues --- 0.29183 0.29886 0.30411 0.31508 0.31897 Eigenvalues --- 0.31912 0.32788 0.33994 0.35268 0.35270 Eigenvalues --- 0.35972 0.36065 0.37464 0.38793 0.39120 Eigenvalues --- 0.41537 0.41594 0.43832 Eigenvectors required to have negative eigenvalues: R1 R8 D32 D30 D36 1 -0.56572 -0.55999 0.17447 -0.17399 0.15379 D48 R5 D14 D53 D28 1 -0.15374 0.12275 0.11754 -0.11587 -0.11340 RFO step: Lambda0=1.881711766D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011003 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34868 -0.00001 0.00000 -0.00020 -0.00020 4.34848 R2 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R5 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63214 -0.00001 0.00000 -0.00003 -0.00003 2.63211 R8 4.34786 0.00000 0.00000 0.00029 0.00029 4.34815 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R11 2.61307 0.00001 0.00000 0.00000 0.00000 2.61306 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R14 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R18 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R24 2.68438 0.00000 0.00000 0.00003 0.00003 2.68442 R25 2.68443 -0.00001 0.00000 -0.00005 -0.00005 2.68438 A1 1.69841 0.00000 0.00000 0.00005 0.00005 1.69846 A2 1.73637 0.00000 0.00000 -0.00006 -0.00006 1.73631 A3 1.64391 0.00000 0.00000 0.00000 0.00000 1.64391 A4 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A5 2.10607 0.00000 0.00000 0.00001 0.00001 2.10608 A6 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A7 1.86831 0.00000 0.00000 0.00004 0.00004 1.86835 A8 1.54609 0.00000 0.00000 -0.00002 -0.00002 1.54606 A9 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78484 A10 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22088 A11 1.90156 0.00000 0.00000 0.00001 0.00001 1.90157 A12 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A13 1.86846 0.00000 0.00000 -0.00004 -0.00004 1.86842 A14 2.22087 0.00000 0.00000 0.00001 0.00001 2.22088 A15 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A16 1.54604 0.00000 0.00000 0.00000 0.00000 1.54604 A17 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A18 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A19 1.69855 0.00000 0.00000 -0.00004 -0.00004 1.69852 A20 1.73616 0.00000 0.00000 0.00005 0.00005 1.73621 A21 1.64399 0.00000 0.00000 -0.00002 -0.00002 1.64396 A22 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A23 2.10607 0.00000 0.00000 -0.00001 -0.00001 2.10607 A24 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A25 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A26 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A27 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A32 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A33 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A34 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A35 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A36 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92273 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93666 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A44 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A45 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A46 1.91224 -0.00001 0.00000 -0.00005 -0.00005 1.91219 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A48 1.87260 0.00001 0.00000 0.00001 0.00001 1.87261 A49 1.84727 -0.00001 0.00000 -0.00007 -0.00007 1.84720 A50 1.84726 -0.00001 0.00000 -0.00004 -0.00004 1.84722 D1 0.99647 0.00000 0.00000 0.00004 0.00004 0.99651 D2 -3.03988 0.00000 0.00000 0.00001 0.00001 -3.03988 D3 -1.00148 0.00000 0.00000 0.00002 0.00002 -1.00145 D4 3.11061 0.00000 0.00000 0.00004 0.00004 3.11066 D5 -0.92574 0.00000 0.00000 0.00001 0.00001 -0.92573 D6 1.11267 0.00000 0.00000 0.00003 0.00003 1.11270 D7 -1.12708 0.00000 0.00000 0.00002 0.00002 -1.12706 D8 1.11975 0.00000 0.00000 -0.00001 -0.00001 1.11974 D9 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D10 -1.15229 0.00000 0.00000 -0.00002 -0.00002 -1.15231 D11 1.73977 0.00000 0.00000 -0.00004 -0.00004 1.73974 D12 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98725 D13 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09520 D14 0.58093 0.00000 0.00000 0.00001 0.00001 0.58095 D15 -2.81019 0.00000 0.00000 0.00000 0.00000 -2.81019 D16 1.21326 0.00000 0.00000 0.00014 0.00014 1.21341 D17 -0.96170 0.00000 0.00000 0.00015 0.00015 -0.96155 D18 -2.96138 0.00000 0.00000 0.00016 0.00016 -2.96122 D19 -0.55053 0.00000 0.00000 0.00008 0.00008 -0.55044 D20 -2.72549 0.00000 0.00000 0.00009 0.00009 -2.72540 D21 1.55802 0.00000 0.00000 0.00010 0.00010 1.55812 D22 3.00529 0.00000 0.00000 0.00007 0.00007 3.00536 D23 0.83033 0.00000 0.00000 0.00008 0.00008 0.83041 D24 -1.16935 0.00000 0.00000 0.00009 0.00009 -1.16926 D25 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D26 1.77294 0.00000 0.00000 -0.00007 -0.00007 1.77286 D27 -1.91794 0.00000 0.00000 -0.00001 -0.00001 -1.91795 D28 -1.77281 0.00000 0.00000 -0.00003 -0.00003 -1.77284 D29 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D30 2.59239 0.00000 0.00000 0.00000 0.00000 2.59240 D31 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D32 -2.59232 0.00000 0.00000 -0.00006 -0.00006 -2.59238 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 2.16043 0.00000 0.00000 0.00019 0.00019 2.16063 D35 0.18702 0.00000 0.00000 0.00015 0.00015 0.18717 D36 -2.47191 0.00000 0.00000 0.00017 0.00017 -2.47175 D37 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99652 D38 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D39 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D40 3.03982 0.00000 0.00000 0.00004 0.00004 3.03986 D41 0.92569 0.00000 0.00000 0.00002 0.00002 0.92572 D42 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D43 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D44 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D45 3.12501 0.00000 0.00000 0.00001 0.00001 3.12502 D46 -0.18700 0.00000 0.00000 -0.00016 -0.00016 -0.18715 D47 -2.16057 0.00000 0.00000 -0.00010 -0.00010 -2.16067 D48 2.47183 0.00000 0.00000 -0.00010 -0.00010 2.47173 D49 1.15240 0.00000 0.00000 -0.00002 -0.00002 1.15238 D50 -1.73959 0.00000 0.00000 -0.00006 -0.00006 -1.73965 D51 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D52 0.09523 0.00000 0.00000 -0.00002 -0.00002 0.09520 D53 -0.58100 0.00000 0.00000 0.00003 0.00003 -0.58097 D54 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D55 -1.21357 0.00000 0.00000 0.00013 0.00013 -1.21344 D56 0.96137 0.00000 0.00000 0.00014 0.00014 0.96151 D57 2.96105 0.00000 0.00000 0.00014 0.00014 2.96118 D58 0.55044 0.00000 0.00000 0.00007 0.00007 0.55051 D59 2.72537 0.00000 0.00000 0.00008 0.00008 2.72545 D60 -1.55813 0.00000 0.00000 0.00007 0.00007 -1.55806 D61 -3.00540 0.00000 0.00000 0.00008 0.00008 -3.00532 D62 -0.83047 0.00000 0.00000 0.00010 0.00010 -0.83037 D63 1.16921 0.00000 0.00000 0.00009 0.00009 1.16930 D64 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D65 -2.89293 0.00000 0.00000 -0.00006 -0.00006 -2.89299 D66 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D67 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D68 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D69 -2.16723 0.00000 0.00000 -0.00012 -0.00012 -2.16735 D70 2.09741 0.00000 0.00000 -0.00013 -0.00013 2.09728 D71 2.16741 0.00000 0.00000 -0.00012 -0.00012 2.16728 D72 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D73 -2.01844 0.00000 0.00000 -0.00014 -0.00014 -2.01858 D74 -2.09722 0.00000 0.00000 -0.00013 -0.00013 -2.09735 D75 2.01866 0.00000 0.00000 -0.00014 -0.00014 2.01852 D76 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D77 1.78350 0.00000 0.00000 -0.00025 -0.00025 1.78326 D78 -2.37579 0.00000 0.00000 -0.00024 -0.00024 -2.37603 D79 -0.30118 0.00000 0.00000 -0.00026 -0.00026 -0.30143 D80 -1.78350 0.00000 0.00000 0.00024 0.00024 -1.78326 D81 2.37580 0.00000 0.00000 0.00021 0.00021 2.37601 D82 0.30117 0.00000 0.00000 0.00026 0.00026 0.30143 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.756865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3012 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,22) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3008 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,23) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5146 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0983 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0987 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1045 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.3119 -DE/DX = 0.0 ! ! A2 A(2,1,12) 99.4868 -DE/DX = 0.0 ! ! A3 A(2,1,13) 94.189 -DE/DX = 0.0 ! ! A4 A(6,1,12) 119.0001 -DE/DX = 0.0 ! ! A5 A(6,1,13) 120.6688 -DE/DX = 0.0 ! ! A6 A(12,1,13) 115.9491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0464 -DE/DX = 0.0 ! ! A8 A(1,2,8) 88.5842 -DE/DX = 0.0 ! ! A9 A(1,2,22) 102.2645 -DE/DX = 0.0 ! ! A10 A(3,2,8) 127.2489 -DE/DX = 0.0 ! ! A11 A(3,2,22) 108.9514 -DE/DX = 0.0 ! ! A12 A(8,2,22) 116.4606 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0547 -DE/DX = 0.0 ! ! A14 A(2,3,7) 127.2465 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.9507 -DE/DX = 0.0 ! ! A16 A(4,3,7) 88.5818 -DE/DX = 0.0 ! ! A17 A(4,3,23) 102.2638 -DE/DX = 0.0 ! ! A18 A(7,3,23) 116.4607 -DE/DX = 0.0 ! ! A19 A(3,4,5) 97.32 -DE/DX = 0.0 ! ! A20 A(3,4,10) 99.4749 -DE/DX = 0.0 ! ! A21 A(3,4,14) 94.1935 -DE/DX = 0.0 ! ! A22 A(5,4,10) 118.9999 -DE/DX = 0.0 ! ! A23 A(5,4,14) 120.6691 -DE/DX = 0.0 ! ! A24 A(10,4,14) 115.9486 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5405 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1307 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.7623 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5417 -DE/DX = 0.0 ! ! A29 A(1,6,9) 120.1307 -DE/DX = 0.0 ! ! A30 A(5,6,9) 119.7621 -DE/DX = 0.0 ! ! A31 A(1,13,14) 112.8253 -DE/DX = 0.0 ! ! A32 A(1,13,15) 110.1652 -DE/DX = 0.0 ! ! A33 A(1,13,16) 108.0577 -DE/DX = 0.0 ! ! A34 A(14,13,15) 110.9631 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1835 -DE/DX = 0.0 ! ! A36 A(15,13,16) 105.3241 -DE/DX = 0.0 ! ! A37 A(4,14,13) 112.8253 -DE/DX = 0.0 ! ! A38 A(4,14,17) 110.1645 -DE/DX = 0.0 ! ! A39 A(4,14,18) 108.0588 -DE/DX = 0.0 ! ! A40 A(13,14,17) 110.9624 -DE/DX = 0.0 ! ! A41 A(13,14,18) 109.1843 -DE/DX = 0.0 ! ! A42 A(17,14,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5826 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.8896 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.8907 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5632 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.561 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.2918 -DE/DX = 0.0 ! ! A49 A(2,22,19) 105.8408 -DE/DX = 0.0 ! ! A50 A(3,23,19) 105.8403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.0934 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.1725 -DE/DX = 0.0 ! ! D3 D(6,1,2,22) -57.3803 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 178.225 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -53.041 -DE/DX = 0.0 ! ! D6 D(12,1,2,22) 63.7512 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -64.577 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 64.1571 -DE/DX = 0.0 ! ! D9 D(13,1,2,22) -179.0507 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -66.0215 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 99.6816 -DE/DX = 0.0 ! ! D12 D(12,1,6,5) -171.1579 -DE/DX = 0.0 ! ! D13 D(12,1,6,9) -5.4548 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 33.2849 -DE/DX = 0.0 ! ! D15 D(13,1,6,9) -161.012 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) 69.5148 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -55.1013 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) -169.6744 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) -31.5428 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) -156.1589 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 89.268 -DE/DX = 0.0 ! ! D22 D(12,1,13,14) 172.1906 -DE/DX = 0.0 ! ! D23 D(12,1,13,15) 47.5744 -DE/DX = 0.0 ! ! D24 D(12,1,13,16) -66.9987 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0024 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 101.5818 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) -109.8899 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -101.5745 -DE/DX = 0.0 ! ! D29 D(8,2,3,7) 0.005 -DE/DX = 0.0 ! ! D30 D(8,2,3,23) 148.5332 -DE/DX = 0.0 ! ! D31 D(22,2,3,4) 109.8917 -DE/DX = 0.0 ! ! D32 D(22,2,3,7) -148.5288 -DE/DX = 0.0 ! ! D33 D(22,2,3,23) -0.0006 -DE/DX = 0.0 ! ! D34 D(1,2,22,19) 123.7838 -DE/DX = 0.0 ! ! D35 D(3,2,22,19) 10.7153 -DE/DX = 0.0 ! ! D36 D(8,2,22,19) -141.6303 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -57.0987 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -178.2293 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) 64.5741 -DE/DX = 0.0 ! ! D40 D(7,3,4,5) 174.1688 -DE/DX = 0.0 ! ! D41 D(7,3,4,10) 53.0383 -DE/DX = 0.0 ! ! D42 D(7,3,4,14) -64.1583 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) 57.3772 -DE/DX = 0.0 ! ! D44 D(23,3,4,10) -63.7534 -DE/DX = 0.0 ! ! D45 D(23,3,4,14) 179.0501 -DE/DX = 0.0 ! ! D46 D(2,3,23,19) -10.7142 -DE/DX = 0.0 ! ! D47 D(4,3,23,19) -123.7915 -DE/DX = 0.0 ! ! D48 D(7,3,23,19) 141.6256 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 66.0277 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) -99.6712 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 171.155 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 5.4561 -DE/DX = 0.0 ! ! D53 D(14,4,5,6) -33.2891 -DE/DX = 0.0 ! ! D54 D(14,4,5,11) 161.012 -DE/DX = 0.0 ! ! D55 D(3,4,14,13) -69.5322 -DE/DX = 0.0 ! ! D56 D(3,4,14,17) 55.0824 -DE/DX = 0.0 ! ! D57 D(3,4,14,18) 169.6554 -DE/DX = 0.0 ! ! D58 D(5,4,14,13) 31.5379 -DE/DX = 0.0 ! ! D59 D(5,4,14,17) 156.1524 -DE/DX = 0.0 ! ! D60 D(5,4,14,18) -89.2745 -DE/DX = 0.0 ! ! D61 D(10,4,14,13) -172.1967 -DE/DX = 0.0 ! ! D62 D(10,4,14,17) -47.5822 -DE/DX = 0.0 ! ! D63 D(10,4,14,18) 66.9909 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 0.0044 -DE/DX = 0.0 ! ! D65 D(4,5,6,9) -165.7528 -DE/DX = 0.0 ! ! D66 D(11,5,6,1) 165.7572 -DE/DX = 0.0 ! ! D67 D(11,5,6,9) 0.0001 -DE/DX = 0.0 ! ! D68 D(1,13,14,4) 0.0044 -DE/DX = 0.0 ! ! D69 D(1,13,14,17) -124.1729 -DE/DX = 0.0 ! ! D70 D(1,13,14,18) 120.1728 -DE/DX = 0.0 ! ! D71 D(15,13,14,4) 124.1833 -DE/DX = 0.0 ! ! D72 D(15,13,14,17) 0.006 -DE/DX = 0.0 ! ! D73 D(15,13,14,18) -115.6483 -DE/DX = 0.0 ! ! D74 D(16,13,14,4) -120.1621 -DE/DX = 0.0 ! ! D75 D(16,13,14,17) 115.6606 -DE/DX = 0.0 ! ! D76 D(16,13,14,18) 0.0063 -DE/DX = 0.0 ! ! D77 D(20,19,22,2) 102.1871 -DE/DX = 0.0 ! ! D78 D(21,19,22,2) -136.1225 -DE/DX = 0.0 ! ! D79 D(23,19,22,2) -17.2562 -DE/DX = 0.0 ! ! D80 D(20,19,23,3) -102.1868 -DE/DX = 0.0 ! ! D81 D(21,19,23,3) 136.1236 -DE/DX = 0.0 ! ! D82 D(22,19,23,3) 17.2558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.198585 0.355771 0.026439 2 6 0 -1.374202 -0.319293 -1.203007 3 6 0 -1.374387 -1.702689 -1.202753 4 6 0 -3.198576 -2.377005 0.026578 5 6 0 -2.875853 -1.716273 1.197625 6 6 0 -2.875814 -0.304843 1.197531 7 1 0 -1.702451 -2.357305 -1.998545 8 1 0 -1.702150 0.335154 -1.998984 9 1 0 -2.408911 0.234825 2.017591 10 1 0 -3.061183 -3.455955 -0.025887 11 1 0 -2.408983 -2.255860 2.017756 12 1 0 -3.061177 1.434712 -0.026148 13 6 0 -4.206484 -0.231839 -0.939458 14 6 0 -4.206439 -1.789495 -0.939424 15 1 0 -4.035420 0.161087 -1.950721 16 1 0 -5.203745 0.129175 -0.652515 17 1 0 -4.035246 -2.182442 -1.950659 18 1 0 -5.203705 -2.150566 -0.652577 19 6 0 0.487884 -1.011023 -0.157891 20 1 0 1.376877 -1.011238 -0.813385 21 1 0 0.786017 -1.010891 0.894261 22 8 0 -0.310174 0.133063 -0.426280 23 8 0 -0.310464 -2.155032 -0.425866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301222 0.000000 3 C 3.012618 1.383396 0.000000 4 C 2.732776 3.012374 2.300788 0.000000 5 C 2.401916 3.157458 2.831325 1.382775 0.000000 6 C 1.382768 2.831542 3.157470 2.401908 1.411430 7 H 3.701319 2.212267 1.081404 2.517916 3.464578 8 H 2.518349 1.081402 2.212287 3.701081 3.975455 9 H 2.145437 3.427815 3.898052 3.377774 2.167294 10 H 3.814560 3.751022 2.702635 1.088927 2.134905 11 H 3.377785 3.897996 3.427545 2.145442 1.087077 12 H 1.088926 2.703223 3.751392 3.814557 3.385362 13 C 1.514629 2.845861 3.202109 2.559461 2.922541 14 C 2.559458 3.201958 2.845593 1.514634 2.518492 15 H 2.155772 2.805694 3.333798 3.324444 3.844627 16 H 2.129082 3.894812 4.280475 3.280672 3.499682 17 H 3.324371 3.333386 2.805298 2.155769 3.387211 18 H 3.280746 4.280377 3.894479 2.129101 3.005121 19 C 3.936008 2.244576 2.244592 3.935724 3.694527 20 H 4.848595 2.863395 2.863418 4.848260 4.756779 21 H 4.300923 3.089238 3.089239 4.300712 3.741508 22 O 2.932145 1.392870 2.259523 3.853361 3.555253 23 O 3.853564 2.259519 1.392875 2.931752 3.067483 6 7 8 9 10 6 C 0.000000 7 H 3.975460 0.000000 8 H 3.464793 2.692459 0.000000 9 H 1.087078 4.831933 4.079516 0.000000 10 H 3.385353 2.635254 4.484706 4.268854 0.000000 11 H 2.167295 4.079234 4.831890 2.490685 2.458062 12 H 2.134900 4.485073 2.635918 2.458058 4.890667 13 C 2.518478 3.451008 2.777727 3.491873 3.541363 14 C 2.922555 2.777427 3.450835 4.009104 2.218840 15 H 3.387220 3.433268 2.340251 4.289343 4.211546 16 H 3.005046 4.500382 3.757203 3.866746 4.223315 17 H 3.844575 2.339829 3.432777 4.922921 2.505071 18 H 3.499810 3.756747 4.500278 4.542110 2.585959 19 C 3.694635 3.161970 3.161972 3.830963 4.311727 20 H 4.756906 3.563533 3.563541 4.888689 5.127686 21 H 3.741589 4.046435 4.046440 3.608496 4.650372 22 O 3.067741 3.257666 2.109937 3.222974 4.539759 23 O 3.555227 2.109945 3.257686 4.010658 3.069013 11 12 13 14 15 11 H 0.000000 12 H 4.268866 0.000000 13 C 4.009088 2.218841 0.000000 14 C 3.491885 3.541357 1.557656 0.000000 15 H 4.922980 2.505045 1.098320 2.203801 0.000000 16 H 4.541964 2.585994 1.098725 2.181337 1.746809 17 H 4.289340 4.211455 2.203793 1.098322 2.343529 18 H 3.866813 4.223395 2.181345 1.098723 2.897207 19 C 3.830782 4.312170 4.822351 4.822187 5.004834 20 H 4.888473 5.128229 5.638908 5.638705 5.653391 21 H 3.608353 4.650701 5.375362 5.375244 5.719590 22 O 4.010644 3.069595 3.946864 4.374978 4.025191 23 O 3.222613 4.540095 4.375091 3.946642 4.643801 16 17 18 19 20 16 H 0.000000 17 H 2.897264 0.000000 18 H 2.279741 1.746806 0.000000 19 C 5.825749 5.004493 5.825587 0.000000 20 H 6.680644 5.652980 6.680418 1.104527 0.000000 21 H 6.290430 5.719325 6.290337 1.093575 1.806978 22 O 4.898800 4.643432 5.404889 1.420515 2.074949 23 O 5.404921 4.024891 4.898493 1.420538 2.074983 21 22 23 21 H 0.000000 22 O 2.062546 0.000000 23 O 2.062538 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.102999 -1.366412 0.286913 2 6 0 -0.755746 -0.691616 -0.890090 3 6 0 -0.755743 0.691780 -0.889859 4 6 0 1.102622 1.366364 0.287019 5 6 0 0.813467 0.705608 1.466789 6 6 0 0.813618 -0.705823 1.466714 7 1 0 -0.450562 1.346428 -1.694679 8 1 0 -0.450509 -1.346032 -1.695074 9 1 0 0.370330 -1.245540 2.299744 10 1 0 0.963643 2.445294 0.238474 11 1 0 0.370067 1.245145 2.299875 12 1 0 0.964296 -2.445373 0.238275 13 6 0 2.082904 -0.778682 -0.707300 14 6 0 2.082648 0.778975 -0.707285 15 1 0 1.883165 -1.171647 -1.713277 16 1 0 3.087981 -1.139555 -0.448868 17 1 0 1.882674 1.171882 -1.713240 18 1 0 3.087629 1.140186 -0.448958 19 6 0 -2.587410 -0.000122 0.207620 20 1 0 -3.494709 -0.000038 -0.422293 21 1 0 -2.855461 -0.000277 1.267835 22 8 0 -1.797163 -1.144104 -0.083372 23 8 0 -1.797173 1.143991 -0.082995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534263 0.9990809 0.9274550 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31435 1.32933 1.39993 1.41503 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62902 1.64401 1.67988 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01546 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-0.000003 -0.000146 0.610157 13 C 0.000177 -0.002064 0.005622 0.005215 -0.000116 -0.053191 14 C -0.002068 0.000178 -0.000116 -0.053190 0.005622 0.005215 15 H -0.000510 0.007907 -0.000185 -0.000165 0.000016 -0.001212 16 H 0.000014 -0.000275 -0.000064 -0.000109 -0.000002 -0.000541 17 H 0.007916 -0.000511 0.000016 -0.001210 -0.000185 -0.000165 18 H -0.000275 0.000014 -0.000002 -0.000543 -0.000064 -0.000109 19 C 0.005510 0.005511 0.000109 -0.000074 0.000109 -0.000074 20 H 0.000721 0.000721 0.000002 0.000000 0.000002 0.000000 21 H -0.000316 -0.000316 0.000088 0.000003 0.000088 0.000003 22 O 0.002095 -0.034866 0.000454 -0.000014 -0.000013 0.000694 23 O -0.034862 0.002095 -0.000013 0.000695 0.000455 -0.000014 13 14 15 16 17 18 1 C 0.371244 -0.035092 -0.037703 -0.034294 0.001629 0.002206 2 C -0.016320 -0.008679 -0.005287 0.002106 0.000464 0.000388 3 C -0.008675 -0.016343 0.000464 0.000388 -0.005290 0.002107 4 C -0.035091 0.371230 0.001629 0.002205 -0.037714 -0.034284 5 C -0.030116 -0.024794 0.000899 0.001828 0.003490 -0.005805 6 C -0.024798 -0.030118 0.003489 -0.005807 0.000899 0.001827 7 H 0.000177 -0.002068 -0.000510 0.000014 0.007916 -0.000275 8 H -0.002064 0.000178 0.007907 -0.000275 -0.000511 0.000014 9 H 0.005622 -0.000116 -0.000185 -0.000064 0.000016 -0.000002 10 H 0.005215 -0.053190 -0.000165 -0.000109 -0.001210 -0.000543 11 H -0.000116 0.005622 0.000016 -0.000002 -0.000185 -0.000064 12 H -0.053191 0.005215 -0.001212 -0.000541 -0.000165 -0.000109 13 C 5.075063 0.329149 0.356915 0.368643 -0.028745 -0.035152 14 C 0.329149 5.075104 -0.028744 -0.035157 0.356909 0.368638 15 H 0.356915 -0.028744 0.625237 -0.043449 -0.011487 0.004711 16 H 0.368643 -0.035157 -0.043449 0.601478 0.004712 -0.010679 17 H -0.028745 0.356909 -0.011487 0.004712 0.625255 -0.043449 18 H -0.035152 0.368638 0.004711 -0.010679 -0.043449 0.601471 19 C 0.000003 0.000003 -0.000011 0.000000 -0.000011 0.000000 20 H 0.000003 0.000003 0.000001 0.000000 0.000001 0.000000 21 H -0.000003 -0.000003 -0.000001 0.000000 -0.000001 0.000000 22 O 0.000367 0.000172 0.000142 -0.000024 -0.000004 -0.000001 23 O 0.000172 0.000367 -0.000004 -0.000001 0.000142 -0.000024 19 20 21 22 23 1 C 0.001061 -0.000104 0.000223 -0.020438 -0.000063 2 C -0.062508 0.005053 0.005084 0.232666 -0.040895 3 C -0.062506 0.005051 0.005085 -0.040894 0.232643 4 C 0.001062 -0.000104 0.000223 -0.000063 -0.020457 5 C 0.002094 0.000173 -0.000027 0.002496 0.001625 6 C 0.002093 0.000173 -0.000027 0.001624 0.002494 7 H 0.005510 0.000721 -0.000316 0.002095 -0.034862 8 H 0.005511 0.000721 -0.000316 -0.034866 0.002095 9 H 0.000109 0.000002 0.000088 0.000454 -0.000013 10 H -0.000074 0.000000 0.000003 -0.000014 0.000695 11 H 0.000109 0.000002 0.000088 -0.000013 0.000455 12 H -0.000074 0.000000 0.000003 0.000694 -0.000014 13 C 0.000003 0.000003 -0.000003 0.000367 0.000172 14 C 0.000003 0.000003 -0.000003 0.000172 0.000367 15 H -0.000011 0.000001 -0.000001 0.000142 -0.000004 16 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 17 H -0.000011 0.000001 -0.000001 -0.000004 0.000142 18 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 19 C 4.653379 0.344929 0.370045 0.265670 0.265665 20 H 0.344929 0.685942 -0.067656 -0.050467 -0.050462 21 H 0.370045 -0.067656 0.603103 -0.034085 -0.034086 22 O 0.265670 -0.050467 -0.034085 8.198843 -0.046014 23 O 0.265665 -0.050462 -0.034086 -0.046014 8.198903 Mulliken charges: 1 1 C -0.147899 2 C 0.078430 3 C 0.078403 4 C -0.147919 5 C -0.101589 6 C -0.101602 7 H 0.160076 8 H 0.160070 9 H 0.123296 10 H 0.124730 11 H 0.123297 12 H 0.124718 13 C -0.278301 14 C -0.278285 15 H 0.127350 16 H 0.149028 17 H 0.127341 18 H 0.149025 19 C 0.207937 20 H 0.126020 21 H 0.152574 22 O -0.478339 23 O -0.478360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023181 2 C 0.238500 3 C 0.238479 4 C -0.023189 5 C 0.021708 6 C 0.021694 13 C -0.001924 14 C -0.001920 19 C 0.486530 22 O -0.478339 23 O -0.478360 Electronic spatial extent (au): = 1485.1385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0001 Z= -1.0838 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3032 ZZ= -62.1438 XY= 0.0001 XZ= -2.8250 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8579 XY= 0.0001 XZ= -2.8250 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7666 YYY= 0.0010 ZZZ= -0.9064 XYY= 4.0794 XXY= -0.0019 XXZ= 0.4512 XZZ= -11.0209 YZZ= -0.0022 YYZ= -2.8063 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8686 YYYY= -453.5179 ZZZZ= -374.8211 XXXY= 0.0082 XXXZ= -18.8542 YYYX= -0.0043 YYYZ= -0.0017 ZZZX= -10.3969 ZZZY= 0.0033 XXYY= -281.2161 XXZZ= -255.2221 YYZZ= -134.4998 XXYZ= -0.0028 YYXZ= -1.1873 ZZXY= -0.0002 N-N= 6.491487121423D+02 E-N=-2.463405162255D+03 KE= 4.958692325390D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026253 2 O -19.168142 29.026367 3 O -10.286022 15.888300 4 O -10.237381 15.880866 5 O -10.236773 15.892191 6 O -10.185785 15.881676 7 O -10.185614 15.887770 8 O -10.184999 15.891192 9 O -10.184983 15.885225 10 O -10.169177 15.876564 11 O -10.168687 15.886139 12 O -1.102104 2.290473 13 O -1.006399 2.783785 14 O -0.830585 1.393775 15 O -0.761103 1.732916 16 O -0.735994 1.473515 17 O -0.729959 1.511907 18 O -0.641460 1.871410 19 O -0.607852 1.696809 20 O -0.606735 1.505061 21 O -0.585296 1.405908 22 O -0.528808 1.344174 23 O -0.500663 1.235582 24 O -0.494693 0.988588 25 O -0.470843 1.372460 26 O -0.453099 1.129767 27 O -0.451440 1.558036 28 O -0.439880 1.455811 29 O -0.408475 1.373784 30 O -0.397517 1.222870 31 O -0.388485 1.335260 32 O -0.379534 1.737973 33 O -0.362676 1.576566 34 O -0.351203 2.031226 35 O -0.345831 1.372148 36 O -0.328508 2.080165 37 O -0.322522 1.474509 38 O -0.317248 1.376120 39 O -0.274649 1.485696 40 O -0.196483 1.364486 41 O -0.190512 1.731294 42 V -0.004618 1.485950 43 V 0.015434 1.609504 44 V 0.081000 0.915248 45 V 0.109307 1.687748 46 V 0.112673 1.183841 47 V 0.119645 0.934066 48 V 0.130580 1.027801 49 V 0.133836 1.168597 50 V 0.145656 1.769744 51 V 0.154502 1.476269 52 V 0.169647 1.340422 53 V 0.171655 1.165843 54 V 0.175188 1.480792 55 V 0.180019 1.673925 56 V 0.197235 1.279990 57 V 0.202998 1.210197 58 V 0.212504 2.247482 59 V 0.242897 1.377290 60 V 0.243187 1.426406 61 V 0.247893 1.298370 62 V 0.305768 1.659868 63 V 0.317428 1.461579 64 V 0.328670 1.784387 65 V 0.375842 2.420540 66 V 0.435523 1.974845 67 V 0.470777 1.836044 68 V 0.482677 1.849530 69 V 0.487315 1.723832 70 V 0.505734 1.943542 71 V 0.530406 2.089905 72 V 0.534088 2.107942 73 V 0.546817 2.682704 74 V 0.570172 2.010588 75 V 0.573648 2.105064 76 V 0.582506 1.892899 77 V 0.582922 2.333276 78 V 0.605967 2.037518 79 V 0.626446 1.941506 80 V 0.646687 2.544758 81 V 0.651716 2.585770 82 V 0.680286 2.396495 83 V 0.691775 2.207472 84 V 0.725477 2.419971 85 V 0.738152 2.502941 86 V 0.747123 2.102234 87 V 0.763062 2.595402 88 V 0.804861 2.689968 89 V 0.813040 2.493417 90 V 0.824731 2.636128 91 V 0.835677 2.550332 92 V 0.847808 2.543742 93 V 0.849115 2.717503 94 V 0.859102 2.467574 95 V 0.866605 2.758931 96 V 0.882289 2.477079 97 V 0.888055 2.763397 98 V 0.891082 2.716573 99 V 0.897249 2.421026 100 V 0.904015 2.640483 101 V 0.919503 2.645882 102 V 0.950544 2.581712 103 V 0.962276 2.723191 104 V 0.973367 2.502716 105 V 0.985607 2.701524 106 V 1.011373 2.627073 107 V 1.053441 2.444095 108 V 1.076103 2.863460 109 V 1.120450 2.670245 110 V 1.129667 2.448862 111 V 1.140316 2.491364 112 V 1.148104 2.912353 113 V 1.199616 2.731731 114 V 1.202989 2.410013 115 V 1.251515 2.443001 116 V 1.289992 2.614362 117 V 1.314347 3.088457 118 V 1.329326 2.513767 119 V 1.399926 2.550917 120 V 1.415032 2.593813 121 V 1.441411 2.613793 122 V 1.462981 2.614765 123 V 1.486736 2.665640 124 V 1.533148 2.751303 125 V 1.563837 2.815614 126 V 1.584155 2.784680 127 V 1.629018 2.826475 128 V 1.644014 2.794655 129 V 1.679880 2.875156 130 V 1.732416 2.883837 131 V 1.746843 2.873344 132 V 1.759806 3.108723 133 V 1.792148 3.008140 134 V 1.857997 3.081160 135 V 1.870898 3.167642 136 V 1.893811 3.375189 137 V 1.898640 3.266044 138 V 1.944179 3.272842 139 V 1.961287 3.454026 140 V 1.963125 3.439814 141 V 1.988861 3.731376 142 V 2.013128 3.677678 143 V 2.015461 3.676275 144 V 2.023245 3.500466 145 V 2.059235 3.569044 146 V 2.077814 3.498338 147 V 2.098837 3.469800 148 V 2.113572 3.535450 149 V 2.181248 3.674412 150 V 2.183757 3.631629 151 V 2.237834 3.551385 152 V 2.261891 3.625888 153 V 2.278186 3.580813 154 V 2.279622 3.533976 155 V 2.316283 3.724463 156 V 2.318615 3.591513 157 V 2.372395 3.754114 158 V 2.414591 3.847201 159 V 2.448597 3.809351 160 V 2.459889 3.794943 161 V 2.464069 3.874442 162 V 2.482321 3.840155 163 V 2.510893 4.035301 164 V 2.550428 3.953387 165 V 2.590767 4.382824 166 V 2.633656 4.414810 167 V 2.648746 4.252938 168 V 2.674131 4.230553 169 V 2.691905 4.389548 170 V 2.701505 4.314859 171 V 2.754748 4.306784 172 V 2.767620 4.287650 173 V 2.803465 4.638493 174 V 2.888665 4.501836 175 V 2.896717 4.660042 176 V 2.943395 4.756901 177 V 3.132756 4.935476 178 V 3.137584 4.878510 179 V 4.011902 10.923927 180 V 4.124289 10.774006 181 V 4.127739 10.127351 182 V 4.223129 10.317929 183 V 4.288351 10.231807 184 V 4.360773 10.435650 185 V 4.379923 10.329795 186 V 4.448628 10.394585 187 V 4.509004 10.502704 188 V 4.603270 10.567518 189 V 4.870957 11.529669 Total kinetic energy from orbitals= 4.958692325390D+02 1\1\GINC-CX1-102-17-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\31-Oct-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C, -3.1985852719,0.3557707413,0.026438532\C,-1.3742021533,-0.3192930142,- 1.2030068225\C,-1.3743870443,-1.70268899,-1.202753106\C,-3.1985761801, -2.3770052208,0.0265782066\C,-2.8758531143,-1.7162732981,1.1976248821\ C,-2.8758144562,-0.3048430266,1.1975305276\H,-1.7024514291,-2.35730547 88,-1.9985454658\H,-1.702149996,0.3351537801,-1.9989838766\H,-2.408911 01,0.2348245311,2.0175906452\H,-3.0611827925,-3.4559549029,-0.02588661 14\H,-2.4089825083,-2.2558600818,2.0177556954\H,-3.0611765504,1.434711 9916,-0.0261478431\C,-4.2064841273,-0.2318387025,-0.939457578\C,-4.206 4393887,-1.789495061,-0.9394240643\H,-4.0354197626,0.1610870307,-1.950 7205862\H,-5.2037450736,0.1291748554,-0.6525147177\H,-4.0352458436,-2. 1824419324,-1.9506590554\H,-5.2037052463,-2.1505659822,-0.6525773385\C ,0.4878840721,-1.0110229398,-0.1578906383\H,1.3768768277,-1.011238495, -0.8133845999\H,0.7860169125,-1.0108909091,0.8942614863\O,-0.310173665 9,0.133063038,-0.4262803595\O,-0.310463738,-2.1550323131,-0.4258655419 \\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=9.315e-09\RM SF=4.084e-06\Dipole=-0.0624265,-0.0000565,-0.4248107\Quadrupole=0.4502 784,-1.7111347,1.2608563,-0.0001835,2.1268415,0.0004593\PG=C01 [X(C9H1 2O2)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 1 hours 20 minutes 14.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 18:03:32 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1985852719,0.3557707413,0.026438532 C,0,-1.3742021533,-0.3192930142,-1.2030068225 C,0,-1.3743870443,-1.70268899,-1.202753106 C,0,-3.1985761801,-2.3770052208,0.0265782066 C,0,-2.8758531143,-1.7162732981,1.1976248821 C,0,-2.8758144562,-0.3048430266,1.1975305276 H,0,-1.7024514291,-2.3573054788,-1.9985454658 H,0,-1.702149996,0.3351537801,-1.9989838766 H,0,-2.40891101,0.2348245311,2.0175906452 H,0,-3.0611827925,-3.4559549029,-0.0258866114 H,0,-2.4089825083,-2.2558600818,2.0177556954 H,0,-3.0611765504,1.4347119916,-0.0261478431 C,0,-4.2064841273,-0.2318387025,-0.939457578 C,0,-4.2064393887,-1.789495061,-0.9394240643 H,0,-4.0354197626,0.1610870307,-1.9507205862 H,0,-5.2037450736,0.1291748554,-0.6525147177 H,0,-4.0352458436,-2.1824419324,-1.9506590554 H,0,-5.2037052463,-2.1505659822,-0.6525773385 C,0,0.4878840721,-1.0110229398,-0.1578906383 H,0,1.3768768277,-1.011238495,-0.8133845999 H,0,0.7860169125,-1.0108909091,0.8942614863 O,0,-0.3101736659,0.133063038,-0.4262803595 O,0,-0.310463738,-2.1550323131,-0.4258655419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3012 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3008 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.5146 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 97.3119 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 99.4868 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 94.189 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 119.0001 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 120.6688 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 115.9491 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0464 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 88.5842 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 102.2645 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 127.2489 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 108.9514 calculate D2E/DX2 analytically ! ! A12 A(8,2,22) 116.4606 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.0547 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 127.2465 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 108.9507 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 88.5818 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 102.2638 calculate D2E/DX2 analytically ! ! A18 A(7,3,23) 116.4607 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 97.32 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 99.4749 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 94.1935 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 118.9999 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 120.6691 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 115.9486 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.5405 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 120.1307 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 119.7623 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5417 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 120.1307 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 119.7621 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 112.8253 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 110.1652 calculate D2E/DX2 analytically ! ! A33 A(1,13,16) 108.0577 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 110.9631 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.1835 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 105.3241 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 112.8253 calculate D2E/DX2 analytically ! ! A38 A(4,14,17) 110.1645 calculate D2E/DX2 analytically ! ! A39 A(4,14,18) 108.0588 calculate D2E/DX2 analytically ! ! A40 A(13,14,17) 110.9624 calculate D2E/DX2 analytically ! ! A41 A(13,14,18) 109.1843 calculate D2E/DX2 analytically ! ! A42 A(17,14,18) 105.3238 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 110.5826 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.8896 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.8907 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.5632 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.561 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.2918 calculate D2E/DX2 analytically ! ! A49 A(2,22,19) 105.8408 calculate D2E/DX2 analytically ! ! A50 A(3,23,19) 105.8403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.0934 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.1725 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,22) -57.3803 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 178.225 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,8) -53.041 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,22) 63.7512 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -64.577 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 64.1571 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,22) -179.0507 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -66.0215 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,9) 99.6816 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,5) -171.1579 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,9) -5.4548 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 33.2849 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,9) -161.012 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) 69.5148 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) -55.1013 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,16) -169.6744 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) -31.5428 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) -156.1589 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,16) 89.268 calculate D2E/DX2 analytically ! ! D22 D(12,1,13,14) 172.1906 calculate D2E/DX2 analytically ! ! D23 D(12,1,13,15) 47.5744 calculate D2E/DX2 analytically ! ! D24 D(12,1,13,16) -66.9987 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0024 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 101.5818 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) -109.8899 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -101.5745 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,7) 0.005 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,23) 148.5332 calculate D2E/DX2 analytically ! ! D31 D(22,2,3,4) 109.8917 calculate D2E/DX2 analytically ! ! D32 D(22,2,3,7) -148.5288 calculate D2E/DX2 analytically ! ! D33 D(22,2,3,23) -0.0006 calculate D2E/DX2 analytically ! ! D34 D(1,2,22,19) 123.7838 calculate D2E/DX2 analytically ! ! D35 D(3,2,22,19) 10.7153 calculate D2E/DX2 analytically ! ! D36 D(8,2,22,19) -141.6303 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -57.0987 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -178.2293 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,14) 64.5741 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,5) 174.1688 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,10) 53.0383 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,14) -64.1583 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,5) 57.3772 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,10) -63.7534 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,14) 179.0501 calculate D2E/DX2 analytically ! ! D46 D(2,3,23,19) -10.7142 calculate D2E/DX2 analytically ! ! D47 D(4,3,23,19) -123.7915 calculate D2E/DX2 analytically ! ! D48 D(7,3,23,19) 141.6256 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 66.0277 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -99.6712 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 171.155 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 5.4561 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,6) -33.2891 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,11) 161.012 calculate D2E/DX2 analytically ! ! D55 D(3,4,14,13) -69.5322 calculate D2E/DX2 analytically ! ! D56 D(3,4,14,17) 55.0824 calculate D2E/DX2 analytically ! ! D57 D(3,4,14,18) 169.6554 calculate D2E/DX2 analytically ! ! D58 D(5,4,14,13) 31.5379 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,17) 156.1524 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,18) -89.2745 calculate D2E/DX2 analytically ! ! D61 D(10,4,14,13) -172.1967 calculate D2E/DX2 analytically ! ! D62 D(10,4,14,17) -47.5822 calculate D2E/DX2 analytically ! ! D63 D(10,4,14,18) 66.9909 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) 0.0044 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,9) -165.7528 calculate D2E/DX2 analytically ! ! D66 D(11,5,6,1) 165.7572 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,9) 0.0001 calculate D2E/DX2 analytically ! ! D68 D(1,13,14,4) 0.0044 calculate D2E/DX2 analytically ! ! D69 D(1,13,14,17) -124.1729 calculate D2E/DX2 analytically ! ! D70 D(1,13,14,18) 120.1728 calculate D2E/DX2 analytically ! ! D71 D(15,13,14,4) 124.1833 calculate D2E/DX2 analytically ! ! D72 D(15,13,14,17) 0.006 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,18) -115.6483 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,4) -120.1621 calculate D2E/DX2 analytically ! ! D75 D(16,13,14,17) 115.6606 calculate D2E/DX2 analytically ! ! D76 D(16,13,14,18) 0.0063 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,2) 102.1871 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,2) -136.1225 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,2) -17.2562 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,3) -102.1868 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,3) 136.1236 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,3) 17.2558 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 -3.198585 0.355771 0.026439 2 6 0 -1.374202 -0.319293 -1.203007 3 6 0 -1.374387 -1.702689 -1.202753 4 6 0 -3.198576 -2.377005 0.026578 5 6 0 -2.875853 -1.716273 1.197625 6 6 0 -2.875814 -0.304843 1.197531 7 1 0 -1.702451 -2.357305 -1.998545 8 1 0 -1.702150 0.335154 -1.998984 9 1 0 -2.408911 0.234825 2.017591 10 1 0 -3.061183 -3.455955 -0.025887 11 1 0 -2.408983 -2.255860 2.017756 12 1 0 -3.061177 1.434712 -0.026148 13 6 0 -4.206484 -0.231839 -0.939458 14 6 0 -4.206439 -1.789495 -0.939424 15 1 0 -4.035420 0.161087 -1.950721 16 1 0 -5.203745 0.129175 -0.652515 17 1 0 -4.035246 -2.182442 -1.950659 18 1 0 -5.203705 -2.150566 -0.652577 19 6 0 0.487884 -1.011023 -0.157891 20 1 0 1.376877 -1.011238 -0.813385 21 1 0 0.786017 -1.010891 0.894261 22 8 0 -0.310174 0.133063 -0.426280 23 8 0 -0.310464 -2.155032 -0.425866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301222 0.000000 3 C 3.012618 1.383396 0.000000 4 C 2.732776 3.012374 2.300788 0.000000 5 C 2.401916 3.157458 2.831325 1.382775 0.000000 6 C 1.382768 2.831542 3.157470 2.401908 1.411430 7 H 3.701319 2.212267 1.081404 2.517916 3.464578 8 H 2.518349 1.081402 2.212287 3.701081 3.975455 9 H 2.145437 3.427815 3.898052 3.377774 2.167294 10 H 3.814560 3.751022 2.702635 1.088927 2.134905 11 H 3.377785 3.897996 3.427545 2.145442 1.087077 12 H 1.088926 2.703223 3.751392 3.814557 3.385362 13 C 1.514629 2.845861 3.202109 2.559461 2.922541 14 C 2.559458 3.201958 2.845593 1.514634 2.518492 15 H 2.155772 2.805694 3.333798 3.324444 3.844627 16 H 2.129082 3.894812 4.280475 3.280672 3.499682 17 H 3.324371 3.333386 2.805298 2.155769 3.387211 18 H 3.280746 4.280377 3.894479 2.129101 3.005121 19 C 3.936008 2.244576 2.244592 3.935724 3.694527 20 H 4.848595 2.863395 2.863418 4.848260 4.756779 21 H 4.300923 3.089238 3.089239 4.300712 3.741508 22 O 2.932145 1.392870 2.259523 3.853361 3.555253 23 O 3.853564 2.259519 1.392875 2.931752 3.067483 6 7 8 9 10 6 C 0.000000 7 H 3.975460 0.000000 8 H 3.464793 2.692459 0.000000 9 H 1.087078 4.831933 4.079516 0.000000 10 H 3.385353 2.635254 4.484706 4.268854 0.000000 11 H 2.167295 4.079234 4.831890 2.490685 2.458062 12 H 2.134900 4.485073 2.635918 2.458058 4.890667 13 C 2.518478 3.451008 2.777727 3.491873 3.541363 14 C 2.922555 2.777427 3.450835 4.009104 2.218840 15 H 3.387220 3.433268 2.340251 4.289343 4.211546 16 H 3.005046 4.500382 3.757203 3.866746 4.223315 17 H 3.844575 2.339829 3.432777 4.922921 2.505071 18 H 3.499810 3.756747 4.500278 4.542110 2.585959 19 C 3.694635 3.161970 3.161972 3.830963 4.311727 20 H 4.756906 3.563533 3.563541 4.888689 5.127686 21 H 3.741589 4.046435 4.046440 3.608496 4.650372 22 O 3.067741 3.257666 2.109937 3.222974 4.539759 23 O 3.555227 2.109945 3.257686 4.010658 3.069013 11 12 13 14 15 11 H 0.000000 12 H 4.268866 0.000000 13 C 4.009088 2.218841 0.000000 14 C 3.491885 3.541357 1.557656 0.000000 15 H 4.922980 2.505045 1.098320 2.203801 0.000000 16 H 4.541964 2.585994 1.098725 2.181337 1.746809 17 H 4.289340 4.211455 2.203793 1.098322 2.343529 18 H 3.866813 4.223395 2.181345 1.098723 2.897207 19 C 3.830782 4.312170 4.822351 4.822187 5.004834 20 H 4.888473 5.128229 5.638908 5.638705 5.653391 21 H 3.608353 4.650701 5.375362 5.375244 5.719590 22 O 4.010644 3.069595 3.946864 4.374978 4.025191 23 O 3.222613 4.540095 4.375091 3.946642 4.643801 16 17 18 19 20 16 H 0.000000 17 H 2.897264 0.000000 18 H 2.279741 1.746806 0.000000 19 C 5.825749 5.004493 5.825587 0.000000 20 H 6.680644 5.652980 6.680418 1.104527 0.000000 21 H 6.290430 5.719325 6.290337 1.093575 1.806978 22 O 4.898800 4.643432 5.404889 1.420515 2.074949 23 O 5.404921 4.024891 4.898493 1.420538 2.074983 21 22 23 21 H 0.000000 22 O 2.062546 0.000000 23 O 2.062538 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.102999 -1.366412 0.286913 2 6 0 -0.755746 -0.691616 -0.890090 3 6 0 -0.755743 0.691780 -0.889859 4 6 0 1.102622 1.366364 0.287019 5 6 0 0.813467 0.705608 1.466789 6 6 0 0.813618 -0.705823 1.466714 7 1 0 -0.450562 1.346428 -1.694679 8 1 0 -0.450509 -1.346032 -1.695074 9 1 0 0.370330 -1.245540 2.299744 10 1 0 0.963643 2.445294 0.238474 11 1 0 0.370067 1.245145 2.299875 12 1 0 0.964296 -2.445373 0.238275 13 6 0 2.082904 -0.778682 -0.707300 14 6 0 2.082648 0.778975 -0.707285 15 1 0 1.883165 -1.171647 -1.713277 16 1 0 3.087981 -1.139555 -0.448868 17 1 0 1.882674 1.171882 -1.713240 18 1 0 3.087629 1.140186 -0.448958 19 6 0 -2.587410 -0.000122 0.207620 20 1 0 -3.494709 -0.000038 -0.422293 21 1 0 -2.855461 -0.000277 1.267835 22 8 0 -1.797163 -1.144104 -0.083372 23 8 0 -1.797173 1.143991 -0.082995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534263 0.9990809 0.9274550 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084366342840 -2.582144439355 0.542187685718 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084366342840 -2.582144439355 0.542187685718 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084366342840 -2.582144439355 0.542187685718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084366342840 -2.582144439355 0.542187685718 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428153882233 -1.306965328325 -1.682025645921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.428153882233 -1.306965328325 -1.682025645921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.428153882233 -1.306965328325 -1.682025645921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428153882233 -1.306965328325 -1.682025645921 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428147020259 1.307274230258 -1.681589407229 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428147020259 1.307274230258 -1.681589407229 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428147020259 1.307274230258 -1.681589407229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428147020259 1.307274230258 -1.681589407229 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.083653353753 2.582053665324 0.542386683860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.083653353753 2.582053665324 0.542386683860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.083653353753 2.582053665324 0.542386683860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.083653353753 2.582053665324 0.542386683860 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.537230112533 1.333405057006 2.771829250823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.537230112533 1.333405057006 2.771829250823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.537230112533 1.333405057006 2.771829250823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.537230112533 1.333405057006 2.771829250823 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537515269478 -1.333811599586 2.771686841502 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.537515269478 -1.333811599586 2.771686841502 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.537515269478 -1.333811599586 2.771686841502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537515269478 -1.333811599586 2.771686841502 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.851439090312 2.544379431305 -3.202478954902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.851439090312 2.544379431305 -3.202478954902 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.851339122596 -2.543631235355 -3.203226507221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.851339122596 -2.543631235355 -3.203226507221 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.699822278271 -2.353729669913 4.345885812733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.699822278271 -2.353729669913 4.345885812733 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.821021794788 4.620936165398 0.450650516850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.821021794788 4.620936165398 0.450650516850 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.699325193032 2.352982111384 4.346134195224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.699325193032 2.352982111384 4.346134195224 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.822254650967 -4.621084795750 0.450274314670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.822254650967 -4.621084795750 0.450274314670 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.936117670588 -1.471495078351 -1.336603367621 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.936117670588 -1.471495078351 -1.336603367621 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.936117670588 -1.471495078351 -1.336603367621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.936117670588 -1.471495078351 -1.336603367621 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.935634072478 1.472048810411 -1.336574892002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.935634072478 1.472048810411 -1.336574892002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.935634072478 1.472048810411 -1.336574892002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.935634072478 1.472048810411 -1.336574892002 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.558665953840 -2.214092567337 -3.237623618168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.558665953840 -2.214092567337 -3.237623618168 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.835437644219 -2.153446985746 -0.848236871328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.835437644219 -2.153446985746 -0.848236871328 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.557737587869 2.214535273342 -3.237554055072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.557737587869 2.214535273342 -3.237554055072 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.834772308033 2.154638798775 -0.848407516680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.834772308033 2.154638798775 -0.848407516680 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.889496961630 -0.000230369662 0.392344784138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.889496961630 -0.000230369662 0.392344784138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.889496961630 -0.000230369662 0.392344784138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.889496961630 -0.000230369662 0.392344784138 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.604042680022 -0.000071598680 -0.798017531986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.604042680022 -0.000071598680 -0.798017531986 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.396038352673 -0.000523513429 2.395861259994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.396038352673 -0.000523513429 2.395861259994 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396146430805 -2.162043132013 -0.157551172267 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396146430805 -2.162043132013 -0.157551172267 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396146430805 -2.162043132013 -0.157551172267 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396146430805 -2.162043132013 -0.157551172267 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396165058033 2.161830494472 -0.156837908198 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396165058033 2.161830494472 -0.156837908198 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396165058033 2.161830494472 -0.156837908198 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396165058033 2.161830494472 -0.156837908198 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1487121423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.97D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05344 1.07610 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31435 1.32933 1.39993 1.41503 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62902 1.64401 1.67988 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02324 2.05923 2.07781 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18125 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27819 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55043 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76762 2.80346 2.88867 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01190 4.12429 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 2 2S -0.00013 -0.00003 0.00008 -0.00040 -0.00093 3 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00104 0.00007 -0.00054 0.00142 0.00418 7 3PX 0.00010 0.00011 0.00018 -0.00077 -0.00117 8 3PY 0.00042 0.00000 -0.00038 0.00027 0.00133 9 3PZ -0.00027 -0.00018 -0.00029 -0.00005 0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 15 4YZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 16 2 C 1S 0.00001 0.00000 -0.00012 0.70106 0.70334 17 2S 0.00026 0.00014 -0.00037 0.03455 0.03567 18 2PX -0.00026 -0.00002 -0.00006 -0.00042 -0.00032 19 2PY -0.00014 -0.00007 -0.00013 -0.00028 0.00007 20 2PZ 0.00022 0.00004 0.00003 0.00052 0.00061 21 3S -0.00206 -0.00037 0.00100 -0.00724 -0.01892 22 3PX 0.00111 -0.00019 -0.00084 -0.00005 -0.00001 23 3PY 0.00065 0.00021 0.00051 0.00056 -0.00447 24 3PZ -0.00103 0.00014 0.00071 -0.00059 -0.00249 25 4XX 0.00010 0.00000 0.00012 -0.00637 -0.00612 26 4YY 0.00012 -0.00008 -0.00003 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0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23558 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72574 5 2PZ 0.69716 6 3S 0.58677 7 3PX 0.33971 8 3PY 0.24541 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75456 20 2PZ 0.64393 21 3S 0.48906 22 3PX 0.27373 23 3PY 0.17606 24 3PZ 0.24780 25 4XX -0.00674 26 4YY 0.00491 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70367 33 2PX 0.60643 34 2PY 0.75459 35 2PZ 0.64390 36 3S 0.48908 37 3PX 0.27370 38 3PY 0.17608 39 3PZ 0.24781 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60228 49 2PY 0.72573 50 2PZ 0.69716 51 3S 0.58680 52 3PX 0.33967 53 3PY 0.24545 54 3PZ 0.24619 55 4XX -0.01606 56 4YY 0.01165 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70787 63 2PX 0.60698 64 2PY 0.74878 65 2PZ 0.72128 66 3S 0.49775 67 3PX 0.40281 68 3PY 0.20002 69 3PZ 0.21533 70 4XX -0.01974 71 4YY 0.00166 72 4ZZ 0.00312 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60697 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49775 82 3PX 0.40280 83 3PY 0.20002 84 3PZ 0.21534 85 4XX -0.01975 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.52886 92 2S 0.31106 93 8 H 1S 0.52886 94 2S 0.31107 95 9 H 1S 0.53326 96 2S 0.34345 97 10 H 1S 0.53316 98 2S 0.34211 99 11 H 1S 0.53326 100 2S 0.34345 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71025 108 3S 0.58576 109 3PX 0.31163 110 3PY 0.27241 111 3PZ 0.30476 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 C 1S 1.99218 119 2S 0.68146 120 2PX 0.70886 121 2PY 0.68425 122 2PZ 0.71024 123 3S 0.58576 124 3PX 0.31161 125 3PY 0.27243 126 3PZ 0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00714 131 4XZ 0.00536 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33923 135 16 H 1S 0.52925 136 2S 0.32172 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67634 144 2PY 0.53363 145 2PZ 0.77480 146 3S 0.44898 147 3PX 0.18882 148 3PY 0.10122 149 3PZ 0.28843 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01051 153 4XY 0.02512 154 4XZ 0.01632 155 4YZ 0.01271 156 20 H 1S 0.54065 157 2S 0.33333 158 21 H 1S 0.54104 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96624 164 2PZ 1.04402 165 3S 1.01130 166 3PX 0.48634 167 3PY 0.56110 168 3PZ 0.60065 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90463 178 2PY 0.96623 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48634 182 3PY 0.56110 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996717 0.108673 -0.005095 -0.023076 -0.040456 0.567564 2 C 0.108673 4.925778 0.511377 -0.005106 -0.027147 -0.014264 3 C -0.005095 0.511377 4.925840 0.108709 -0.014294 -0.027136 4 C -0.023076 -0.005106 0.108709 4.996784 0.567541 -0.040450 5 C -0.040456 -0.027147 -0.014294 0.567541 4.863769 0.513848 6 C 0.567564 -0.014264 -0.027136 -0.040450 0.513848 4.863728 7 H 0.001566 -0.045549 0.363411 -0.025399 -0.000241 0.001155 8 H -0.025373 0.363415 -0.045550 0.001567 0.001155 -0.000242 9 H -0.049077 0.000047 0.000247 0.005863 -0.050072 0.366954 10 H 0.000197 0.000945 -0.008932 0.361727 -0.038390 0.007059 11 H 0.005863 0.000247 0.000046 -0.049076 0.366955 -0.050070 12 H 0.361729 -0.008920 0.000944 0.000197 0.007059 -0.038392 13 C 0.371244 -0.016320 -0.008675 -0.035091 -0.030116 -0.024798 14 C -0.035092 -0.008679 -0.016343 0.371231 -0.024794 -0.030118 15 H -0.037703 -0.005287 0.000464 0.001629 0.000899 0.003489 16 H -0.034294 0.002106 0.000388 0.002205 0.001828 -0.005807 17 H 0.001629 0.000464 -0.005290 -0.037714 0.003490 0.000899 18 H 0.002206 0.000388 0.002107 -0.034284 -0.005805 0.001827 19 C 0.001061 -0.062508 -0.062506 0.001062 0.002094 0.002093 20 H -0.000104 0.005053 0.005051 -0.000104 0.000173 0.000173 21 H 0.000223 0.005084 0.005085 0.000223 -0.000027 -0.000027 22 O -0.020438 0.232666 -0.040894 -0.000063 0.002496 0.001624 23 O -0.000063 -0.040895 0.232642 -0.020457 0.001625 0.002494 7 8 9 10 11 12 1 C 0.001566 -0.025373 -0.049077 0.000197 0.005863 0.361729 2 C -0.045549 0.363415 0.000047 0.000945 0.000247 -0.008920 3 C 0.363411 -0.045550 0.000247 -0.008932 0.000046 0.000944 4 C -0.025399 0.001567 0.005863 0.361727 -0.049076 0.000197 5 C -0.000241 0.001155 -0.050072 -0.038390 0.366955 0.007059 6 C 0.001155 -0.000242 0.366954 0.007059 -0.050070 -0.038392 7 H 0.566952 -0.000242 0.000012 0.000006 -0.000105 -0.000045 8 H -0.000242 0.566936 -0.000105 -0.000045 0.000012 0.000008 9 H 0.000012 -0.000105 0.612038 -0.000146 -0.007056 -0.007911 10 H 0.000006 -0.000045 -0.000146 0.610155 -0.007911 -0.000003 11 H -0.000105 0.000012 -0.007056 -0.007911 0.612033 -0.000146 12 H -0.000045 0.000008 -0.007911 -0.000003 -0.000146 0.610156 13 C 0.000177 -0.002064 0.005622 0.005215 -0.000116 -0.053191 14 C -0.002068 0.000178 -0.000116 -0.053190 0.005622 0.005215 15 H -0.000510 0.007907 -0.000185 -0.000165 0.000016 -0.001212 16 H 0.000014 -0.000275 -0.000064 -0.000109 -0.000002 -0.000541 17 H 0.007916 -0.000511 0.000016 -0.001210 -0.000185 -0.000165 18 H -0.000275 0.000014 -0.000002 -0.000543 -0.000064 -0.000109 19 C 0.005510 0.005511 0.000109 -0.000074 0.000109 -0.000074 20 H 0.000721 0.000721 0.000002 0.000000 0.000002 0.000000 21 H -0.000316 -0.000316 0.000088 0.000003 0.000088 0.000003 22 O 0.002095 -0.034866 0.000454 -0.000014 -0.000013 0.000694 23 O -0.034862 0.002095 -0.000013 0.000695 0.000455 -0.000014 13 14 15 16 17 18 1 C 0.371244 -0.035092 -0.037703 -0.034294 0.001629 0.002206 2 C -0.016320 -0.008679 -0.005287 0.002106 0.000464 0.000388 3 C -0.008675 -0.016343 0.000464 0.000388 -0.005290 0.002107 4 C -0.035091 0.371231 0.001629 0.002205 -0.037714 -0.034284 5 C -0.030116 -0.024794 0.000899 0.001828 0.003490 -0.005805 6 C -0.024798 -0.030118 0.003489 -0.005807 0.000899 0.001827 7 H 0.000177 -0.002068 -0.000510 0.000014 0.007916 -0.000275 8 H -0.002064 0.000178 0.007907 -0.000275 -0.000511 0.000014 9 H 0.005622 -0.000116 -0.000185 -0.000064 0.000016 -0.000002 10 H 0.005215 -0.053190 -0.000165 -0.000109 -0.001210 -0.000543 11 H -0.000116 0.005622 0.000016 -0.000002 -0.000185 -0.000064 12 H -0.053191 0.005215 -0.001212 -0.000541 -0.000165 -0.000109 13 C 5.075063 0.329149 0.356915 0.368643 -0.028745 -0.035152 14 C 0.329149 5.075103 -0.028744 -0.035157 0.356909 0.368637 15 H 0.356915 -0.028744 0.625237 -0.043449 -0.011487 0.004711 16 H 0.368643 -0.035157 -0.043449 0.601478 0.004712 -0.010679 17 H -0.028745 0.356909 -0.011487 0.004712 0.625255 -0.043449 18 H -0.035152 0.368637 0.004711 -0.010679 -0.043449 0.601471 19 C 0.000003 0.000003 -0.000011 0.000000 -0.000011 0.000000 20 H 0.000003 0.000003 0.000001 0.000000 0.000001 0.000000 21 H -0.000003 -0.000003 -0.000001 0.000000 -0.000001 0.000000 22 O 0.000367 0.000172 0.000142 -0.000024 -0.000004 -0.000001 23 O 0.000172 0.000367 -0.000004 -0.000001 0.000142 -0.000024 19 20 21 22 23 1 C 0.001061 -0.000104 0.000223 -0.020438 -0.000063 2 C -0.062508 0.005053 0.005084 0.232666 -0.040895 3 C -0.062506 0.005051 0.005085 -0.040894 0.232642 4 C 0.001062 -0.000104 0.000223 -0.000063 -0.020457 5 C 0.002094 0.000173 -0.000027 0.002496 0.001625 6 C 0.002093 0.000173 -0.000027 0.001624 0.002494 7 H 0.005510 0.000721 -0.000316 0.002095 -0.034862 8 H 0.005511 0.000721 -0.000316 -0.034866 0.002095 9 H 0.000109 0.000002 0.000088 0.000454 -0.000013 10 H -0.000074 0.000000 0.000003 -0.000014 0.000695 11 H 0.000109 0.000002 0.000088 -0.000013 0.000455 12 H -0.000074 0.000000 0.000003 0.000694 -0.000014 13 C 0.000003 0.000003 -0.000003 0.000367 0.000172 14 C 0.000003 0.000003 -0.000003 0.000172 0.000367 15 H -0.000011 0.000001 -0.000001 0.000142 -0.000004 16 H 0.000000 0.000000 0.000000 -0.000024 -0.000001 17 H -0.000011 0.000001 -0.000001 -0.000004 0.000142 18 H 0.000000 0.000000 0.000000 -0.000001 -0.000024 19 C 4.653378 0.344929 0.370045 0.265670 0.265665 20 H 0.344929 0.685943 -0.067656 -0.050467 -0.050462 21 H 0.370045 -0.067656 0.603103 -0.034085 -0.034086 22 O 0.265670 -0.050467 -0.034085 8.198843 -0.046014 23 O 0.265665 -0.050462 -0.034086 -0.046014 8.198904 Mulliken charges: 1 1 C -0.147900 2 C 0.078430 3 C 0.078404 4 C -0.147917 5 C -0.101590 6 C -0.101603 7 H 0.160076 8 H 0.160070 9 H 0.123297 10 H 0.124730 11 H 0.123297 12 H 0.124718 13 C -0.278301 14 C -0.278285 15 H 0.127350 16 H 0.149028 17 H 0.127340 18 H 0.149025 19 C 0.207938 20 H 0.126020 21 H 0.152574 22 O -0.478339 23 O -0.478360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023182 2 C 0.238500 3 C 0.238480 4 C -0.023187 5 C 0.021707 6 C 0.021693 13 C -0.001923 14 C -0.001919 19 C 0.486531 22 O -0.478339 23 O -0.478360 APT charges: 1 1 C 0.096356 2 C 0.311585 3 C 0.311528 4 C 0.096385 5 C -0.068101 6 C -0.068014 7 H 0.010288 8 H 0.010276 9 H 0.007983 10 H -0.023342 11 H 0.007989 12 H -0.023356 13 C 0.094284 14 C 0.094290 15 H -0.045908 16 H -0.051920 17 H -0.045918 18 H -0.051916 19 C 0.812943 20 H -0.128396 21 H -0.052761 22 O -0.647157 23 O -0.647117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073000 2 C 0.321861 3 C 0.321816 4 C 0.073042 5 C -0.060113 6 C -0.060031 13 C -0.003544 14 C -0.003544 19 C 0.631787 22 O -0.647157 23 O -0.647117 Electronic spatial extent (au): = 1485.1385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= 0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3032 ZZ= -62.1438 XY= 0.0001 XZ= -2.8250 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8579 XY= 0.0001 XZ= -2.8250 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7666 YYY= 0.0010 ZZZ= -0.9064 XYY= 4.0794 XXY= -0.0019 XXZ= 0.4511 XZZ= -11.0209 YZZ= -0.0022 YYZ= -2.8063 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8687 YYYY= -453.5178 ZZZZ= -374.8211 XXXY= 0.0082 XXXZ= -18.8542 YYYX= -0.0043 YYYZ= -0.0017 ZZZX= -10.3969 ZZZY= 0.0033 XXYY= -281.2161 XXZZ= -255.2222 YYZZ= -134.4998 XXYZ= -0.0028 YYXZ= -1.1873 ZZXY= -0.0002 N-N= 6.491487121423D+02 E-N=-2.463405167657D+03 KE= 4.958692353168D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026251 2 O -19.168142 29.026368 3 O -10.286021 15.888300 4 O -10.237381 15.880866 5 O -10.236773 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184999 15.891221 9 O -10.184983 15.885196 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102104 2.290473 13 O -1.006399 2.783785 14 O -0.830585 1.393776 15 O -0.761103 1.732916 16 O -0.735994 1.473515 17 O -0.729959 1.511907 18 O -0.641460 1.871410 19 O -0.607852 1.696793 20 O -0.606735 1.505077 21 O -0.585296 1.405908 22 O -0.528808 1.344174 23 O -0.500663 1.235581 24 O -0.494693 0.988589 25 O -0.470843 1.372460 26 O -0.453098 1.129767 27 O -0.451440 1.558036 28 O -0.439880 1.455811 29 O -0.408475 1.373784 30 O -0.397517 1.222870 31 O -0.388485 1.335257 32 O -0.379534 1.737976 33 O -0.362676 1.576569 34 O -0.351203 2.031224 35 O -0.345831 1.372147 36 O -0.328508 2.080163 37 O -0.322522 1.474510 38 O -0.317249 1.376120 39 O -0.274649 1.485696 40 O -0.196484 1.364486 41 O -0.190512 1.731294 42 V -0.004618 1.485950 43 V 0.015434 1.609503 44 V 0.081000 0.915248 45 V 0.109307 1.687749 46 V 0.112673 1.183840 47 V 0.119645 0.934066 48 V 0.130580 1.027801 49 V 0.133836 1.168596 50 V 0.145656 1.769743 51 V 0.154502 1.476270 52 V 0.169647 1.340423 53 V 0.171655 1.165845 54 V 0.175188 1.480790 55 V 0.180019 1.673925 56 V 0.197235 1.279990 57 V 0.202998 1.210197 58 V 0.212504 2.247482 59 V 0.242897 1.377291 60 V 0.243187 1.426406 61 V 0.247893 1.298370 62 V 0.305768 1.659868 63 V 0.317428 1.461580 64 V 0.328670 1.784387 65 V 0.375843 2.420539 66 V 0.435523 1.974846 67 V 0.470777 1.836043 68 V 0.482677 1.849530 69 V 0.487315 1.723831 70 V 0.505734 1.943542 71 V 0.530405 2.089896 72 V 0.534088 2.107951 73 V 0.546817 2.682704 74 V 0.570172 2.010588 75 V 0.573648 2.105064 76 V 0.582506 1.892899 77 V 0.582922 2.333276 78 V 0.605966 2.037518 79 V 0.626446 1.941506 80 V 0.646687 2.544757 81 V 0.651716 2.585771 82 V 0.680286 2.396495 83 V 0.691775 2.207472 84 V 0.725477 2.419971 85 V 0.738152 2.502942 86 V 0.747123 2.102234 87 V 0.763062 2.595402 88 V 0.804861 2.689968 89 V 0.813040 2.493416 90 V 0.824731 2.636129 91 V 0.835677 2.550332 92 V 0.847808 2.543742 93 V 0.849115 2.717504 94 V 0.859102 2.467574 95 V 0.866605 2.758931 96 V 0.882289 2.477080 97 V 0.888055 2.763397 98 V 0.891082 2.716573 99 V 0.897249 2.421025 100 V 0.904015 2.640483 101 V 0.919503 2.645882 102 V 0.950544 2.581712 103 V 0.962276 2.723190 104 V 0.973367 2.502716 105 V 0.985607 2.701523 106 V 1.011373 2.627074 107 V 1.053441 2.444095 108 V 1.076103 2.863460 109 V 1.120450 2.670244 110 V 1.129667 2.448862 111 V 1.140316 2.491364 112 V 1.148104 2.912353 113 V 1.199616 2.731731 114 V 1.202989 2.410013 115 V 1.251515 2.443001 116 V 1.289992 2.614361 117 V 1.314347 3.088458 118 V 1.329326 2.513767 119 V 1.399926 2.550917 120 V 1.415032 2.593814 121 V 1.441411 2.613793 122 V 1.462981 2.614764 123 V 1.486736 2.665640 124 V 1.533148 2.751303 125 V 1.563837 2.815614 126 V 1.584155 2.784680 127 V 1.629018 2.826475 128 V 1.644014 2.794655 129 V 1.679880 2.875156 130 V 1.732416 2.883837 131 V 1.746843 2.873344 132 V 1.759806 3.108723 133 V 1.792148 3.008140 134 V 1.857997 3.081160 135 V 1.870898 3.167642 136 V 1.893811 3.375189 137 V 1.898640 3.266044 138 V 1.944179 3.272842 139 V 1.961287 3.454025 140 V 1.963125 3.439814 141 V 1.988861 3.731376 142 V 2.013128 3.677678 143 V 2.015461 3.676275 144 V 2.023244 3.500466 145 V 2.059235 3.569044 146 V 2.077814 3.498338 147 V 2.098837 3.469800 148 V 2.113572 3.535450 149 V 2.181248 3.674412 150 V 2.183757 3.631629 151 V 2.237834 3.551385 152 V 2.261891 3.625888 153 V 2.278186 3.580813 154 V 2.279622 3.533975 155 V 2.316282 3.724463 156 V 2.318615 3.591513 157 V 2.372395 3.754114 158 V 2.414591 3.847201 159 V 2.448597 3.809352 160 V 2.459889 3.794943 161 V 2.464069 3.874442 162 V 2.482321 3.840155 163 V 2.510893 4.035301 164 V 2.550428 3.953387 165 V 2.590767 4.382824 166 V 2.633656 4.414810 167 V 2.648745 4.252938 168 V 2.674131 4.230553 169 V 2.691905 4.389548 170 V 2.701505 4.314859 171 V 2.754748 4.306784 172 V 2.767620 4.287650 173 V 2.803465 4.638493 174 V 2.888666 4.501836 175 V 2.896717 4.660042 176 V 2.943394 4.756900 177 V 3.132756 4.935472 178 V 3.137584 4.878514 179 V 4.011902 10.923927 180 V 4.124289 10.774005 181 V 4.127738 10.127350 182 V 4.223129 10.317928 183 V 4.288351 10.231808 184 V 4.360773 10.435650 185 V 4.379923 10.329795 186 V 4.448628 10.394585 187 V 4.509004 10.502704 188 V 4.603270 10.567518 189 V 4.870957 11.529669 Total kinetic energy from orbitals= 4.958692353168D+02 Exact polarizability: 113.355 -0.002 96.187 1.769 0.000 95.221 Approx polarizability: 162.475 -0.004 175.999 16.888 0.006 166.127 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 --- -520.9562 -6.4679 -4.5390 -4.4965 -0.0008 -0.0001 Low frequencies --- 0.0010 65.8898 111.0857 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1853793 6.7615735 5.4579212 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 -- -520.9562 65.8793 111.0849 Red. masses -- 7.0574 3.4203 2.2868 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5116 0.3408 1.2889 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 2 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 3 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 4 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 5 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 6 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 7 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 8 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 9 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 10 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 11 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 12 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 13 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 14 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 15 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 16 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 17 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 18 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 19 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 20 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 21 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 22 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8371 162.6189 167.6105 Red. masses -- 4.4017 2.6031 4.6601 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 3 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 6 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 7 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 8 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 9 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 10 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 11 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 12 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 14 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 15 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 16 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 17 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 18 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 19 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 22 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 23 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 232.5708 264.5706 391.1500 Red. masses -- 4.1735 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 3 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 5 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 6 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 7 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 8 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 9 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 10 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 11 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 13 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 14 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 15 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 16 1 0.02 0.21 0.29 0.18 -0.01 0.28 0.05 -0.02 -0.30 17 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 18 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 19 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 20 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 23 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5221 549.2904 582.5745 Red. masses -- 3.2832 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0242 0.0082 1.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 2 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 3 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 4 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 5 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 6 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 7 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 8 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 9 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 10 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 11 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 12 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 14 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 15 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 16 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 17 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 18 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 19 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 20 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 23 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3812 701.0006 744.6360 Red. masses -- 5.4917 1.1696 6.5810 Frc consts -- 1.1547 0.3386 2.1500 IR Inten -- 2.4054 19.8470 1.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 2 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 3 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 5 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 6 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 7 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 8 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 9 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 10 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 11 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 12 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 13 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 14 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 15 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 16 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 17 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 18 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 19 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 20 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 22 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.2041 817.5903 818.3726 Red. masses -- 1.1467 1.6031 1.5535 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4358 0.9538 26.6235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 3 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 4 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 5 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 6 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 7 1 0.38 0.18 0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 8 1 0.38 -0.18 0.34 -0.01 -0.02 -0.04 0.40 -0.20 0.48 9 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 10 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 11 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 12 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 14 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 15 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 16 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 17 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 18 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 23 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.6037 849.3905 866.8301 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6365 1.7940 11.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 4 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 6 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 7 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 8 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 9 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 10 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 11 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 12 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 14 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 15 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 16 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 17 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 18 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8594 961.4599 961.7359 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6560 0.1785 0.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 2 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 3 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 5 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 6 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 7 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 8 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 9 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.53 -0.12 0.32 10 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 11 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 13 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 14 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 15 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 16 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 17 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 18 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1032 1008.1374 1016.8534 Red. masses -- 3.5431 1.7772 5.8241 Frc consts -- 1.9727 1.0642 3.5481 IR Inten -- 62.0141 6.3557 2.3098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 3 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 6 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 7 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 8 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 9 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 10 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 11 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 12 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 13 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 14 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 15 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 16 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 17 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 18 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 19 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 20 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 22 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 23 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9539 1051.8563 1072.3439 Red. masses -- 2.8532 2.0157 1.8904 Frc consts -- 1.7660 1.3140 1.2807 IR Inten -- 4.6150 5.3965 82.6138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 2 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 3 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 4 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 0.04 0.01 0.01 5 6 -0.01 0.12 0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 6 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 7 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 8 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 9 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 0.03 0.10 0.05 10 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 11 1 -0.17 0.11 0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 12 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 13 6 0.03 0.15 -0.05 0.10 0.01 0.14 -0.01 0.01 0.01 14 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 15 1 0.18 0.30 -0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 16 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 17 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 18 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 19 6 -0.03 0.00 0.02 0.00 0.01 0.00 0.14 0.00 -0.01 20 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 21 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 23 8 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.1906 1111.3784 1163.9622 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4151 4.7891 9.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 2 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 3 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 4 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 5 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 7 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 8 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 9 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 10 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 11 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 12 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 15 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 16 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 17 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 18 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 19 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 20 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 21 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 23 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6572 1191.3290 1198.8426 Red. masses -- 1.1793 1.1627 1.9769 Frc consts -- 0.9801 0.9723 1.6740 IR Inten -- 65.4152 0.0072 235.5501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 3 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 4 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 5 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 6 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 7 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 8 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 9 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 10 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 11 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 12 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 13 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 16 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 17 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 18 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 19 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 20 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 21 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 37 38 39 A A A Frequencies -- 1212.5419 1233.9292 1290.5974 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3204 4.8140 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 2 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 8 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 9 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 11 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 13 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 14 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 15 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 16 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 17 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 18 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 19 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0019 1324.0202 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5256 9.8593 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 2 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 7 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 8 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 9 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 10 1 0.00 0.00 0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 11 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 12 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 13 6 0.00 0.00 -0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 14 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 15 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 16 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 17 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 18 1 -0.02 0.07 0.03 -0.13 0.27 0.14 0.13 -0.29 -0.13 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1408 1459.6399 1461.2581 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7885 5.4392 58.7446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 2 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 3 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 4 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 7 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 8 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 9 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 10 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 11 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 12 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 14 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 15 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 16 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 17 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 18 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 20 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 21 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5686 1518.1596 1539.0074 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7056 0.8048 9.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 5 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 6 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 7 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 8 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 9 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 10 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 11 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 12 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 13 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 14 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 15 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 16 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 17 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 18 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9859 1573.4864 1613.1466 Red. masses -- 2.6997 1.2335 3.8025 Frc consts -- 3.9157 1.7993 5.8300 IR Inten -- 18.6284 1.2162 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 2 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 3 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 4 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 5 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.21 6 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.21 7 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 8 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 9 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 10 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 11 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 12 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 13 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 14 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 15 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 16 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 17 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 19 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 20 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 21 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7225 3016.5002 3032.3282 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7035 36.2148 76.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 14 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 15 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 16 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 17 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 18 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 19 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4195 3058.2857 3111.4072 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2501 IR Inten -- 3.7323 54.7734 40.9753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 14 6 0.04 -0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 15 1 0.11 0.21 0.54 -0.10 -0.19 -0.49 0.00 0.00 0.00 16 1 0.35 -0.13 0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 17 1 -0.11 0.20 -0.53 -0.10 0.19 -0.49 0.00 0.00 0.00 18 1 -0.37 -0.13 -0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3545 3163.3324 3182.8047 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0040 2.4067 29.6872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 5 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 6 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 10 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 11 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6370 3240.2365 3259.6191 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2841 0.3586 8.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 8 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 9 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.884981806.401441945.90705 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 -0.00004 Z 0.02684 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.4 (Joules/Mol) 121.38752 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.83 189.68 233.97 241.15 (Kelvin) 334.62 380.66 562.78 758.99 790.31 838.19 859.50 1008.58 1071.36 1123.98 1176.33 1177.45 1205.12 1222.08 1247.17 1332.10 1383.32 1383.72 1398.64 1450.48 1463.02 1474.68 1513.38 1542.86 1554.15 1599.02 1674.68 1708.77 1714.05 1724.87 1744.58 1775.35 1856.88 1877.60 1904.97 1971.54 2021.68 2100.09 2102.42 2134.52 2184.29 2214.29 2257.42 2263.89 2320.96 4268.45 4340.07 4362.84 4364.41 4400.19 4476.62 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133152D-72 -72.875653 -167.802392 Total V=0 0.126448D+17 16.101911 37.076019 Vib (Bot) 0.279991D-86 -86.552856 -199.295315 Vib (Bot) 1 0.313232D+01 0.495866 1.141773 Vib (Bot) 2 0.184331D+01 0.265599 0.611565 Vib (Bot) 3 0.154563D+01 0.189104 0.435429 Vib (Bot) 4 0.124218D+01 0.094184 0.216866 Vib (Bot) 5 0.120328D+01 0.080366 0.185050 Vib (Bot) 6 0.845918D+00 -0.072672 -0.167333 Vib (Bot) 7 0.732477D+00 -0.135206 -0.311323 Vib (Bot) 8 0.458605D+00 -0.338561 -0.779567 Vib (Bot) 9 0.303869D+00 -0.517313 -1.191157 Vib (Bot) 10 0.285895D+00 -0.543793 -1.252131 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343648 Vib (Bot) 12 0.250630D+00 -0.600967 -1.383777 Vib (V=0) 0.265893D+03 2.424708 5.583096 Vib (V=0) 1 0.367197D+01 0.564899 1.300729 Vib (V=0) 2 0.240992D+01 0.382003 0.879595 Vib (V=0) 3 0.212449D+01 0.327254 0.753531 Vib (V=0) 4 0.183903D+01 0.264589 0.609239 Vib (V=0) 5 0.180303D+01 0.256002 0.589467 Vib (V=0) 6 0.148264D+01 0.171035 0.393823 Vib (V=0) 7 0.138686D+01 0.142033 0.327043 Vib (V=0) 8 0.117847D+01 0.071318 0.164215 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107597D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645095D+06 5.809624 13.377153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001079 -0.000000010 -0.000002074 2 6 0.000011638 0.000007868 0.000007458 3 6 0.000008267 -0.000005867 0.000009954 4 6 0.000001042 -0.000001969 -0.000006243 5 6 -0.000001600 0.000001557 0.000006065 6 6 0.000000446 -0.000001327 0.000000169 7 1 0.000004057 0.000000963 -0.000002043 8 1 -0.000000195 0.000000527 0.000001862 9 1 -0.000001848 0.000000102 0.000000650 10 1 -0.000002987 -0.000000534 0.000000548 11 1 -0.000001992 0.000000081 0.000000471 12 1 0.000002092 -0.000000202 -0.000003034 13 6 0.000001966 0.000001404 0.000000117 14 6 -0.000001356 -0.000002419 -0.000000817 15 1 0.000001148 -0.000000021 -0.000000829 16 1 0.000000249 0.000000940 -0.000002281 17 1 0.000000622 -0.000000863 -0.000000711 18 1 0.000000479 -0.000000194 -0.000001388 19 6 -0.000008421 -0.000009938 -0.000009904 20 1 0.000000012 -0.000001625 0.000003075 21 1 -0.000003299 0.000001804 0.000000103 22 8 -0.000012670 0.000006760 0.000000132 23 8 0.000001272 0.000002962 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012670 RMS 0.000004070 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014965 RMS 0.000002431 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R8 R1 D32 D30 D48 1 -0.56946 -0.56942 0.17309 -0.17305 -0.15256 D36 D53 D14 D58 D19 1 0.15250 -0.12041 0.12039 0.11464 -0.11462 Angle between quadratic step and forces= 74.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013113 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34868 -0.00001 0.00000 -0.00036 -0.00036 4.34832 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63214 -0.00001 0.00000 -0.00002 -0.00002 2.63212 R8 4.34786 0.00000 0.00000 0.00047 0.00047 4.34832 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R11 2.61307 0.00001 0.00000 -0.00001 -0.00001 2.61306 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R14 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R18 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R23 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R24 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R25 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 A1 1.69841 0.00000 0.00000 0.00008 0.00008 1.69849 A2 1.73637 0.00000 0.00000 -0.00011 -0.00011 1.73626 A3 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A4 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A5 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A6 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A7 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A8 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A9 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A10 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A11 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A12 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A13 1.86846 0.00000 0.00000 -0.00008 -0.00008 1.86838 A14 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A15 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A16 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A17 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A18 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A19 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A20 1.73616 0.00000 0.00000 0.00010 0.00010 1.73626 A21 1.64399 0.00000 0.00000 -0.00005 -0.00005 1.64394 A22 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A23 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A24 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A25 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A32 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A33 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A34 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A35 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A36 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A44 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A45 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A46 1.91224 -0.00001 0.00000 -0.00004 -0.00004 1.91220 A47 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.87260 0.00001 0.00000 0.00001 0.00001 1.87260 A49 1.84727 -0.00001 0.00000 -0.00006 -0.00006 1.84721 A50 1.84726 -0.00001 0.00000 -0.00005 -0.00005 1.84721 D1 0.99647 0.00000 0.00000 0.00004 0.00004 0.99651 D2 -3.03988 0.00000 0.00000 0.00002 0.00002 -3.03986 D3 -1.00148 0.00000 0.00000 0.00003 0.00003 -1.00145 D4 3.11061 0.00000 0.00000 0.00005 0.00005 3.11066 D5 -0.92574 0.00000 0.00000 0.00002 0.00002 -0.92572 D6 1.11267 0.00000 0.00000 0.00003 0.00003 1.11270 D7 -1.12708 0.00000 0.00000 0.00002 0.00002 -1.12706 D8 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D9 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D10 -1.15229 0.00000 0.00000 -0.00005 -0.00005 -1.15234 D11 1.73977 0.00000 0.00000 -0.00008 -0.00008 1.73970 D12 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D13 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D14 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D15 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D16 1.21326 0.00000 0.00000 0.00016 0.00016 1.21342 D17 -0.96170 0.00000 0.00000 0.00017 0.00017 -0.96152 D18 -2.96138 0.00000 0.00000 0.00018 0.00018 -2.96120 D19 -0.55053 0.00000 0.00000 0.00005 0.00005 -0.55047 D20 -2.72549 0.00000 0.00000 0.00006 0.00006 -2.72542 D21 1.55802 0.00000 0.00000 0.00007 0.00007 1.55809 D22 3.00529 0.00000 0.00000 0.00005 0.00005 3.00534 D23 0.83033 0.00000 0.00000 0.00006 0.00006 0.83039 D24 -1.16935 0.00000 0.00000 0.00007 0.00007 -1.16928 D25 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D26 1.77294 0.00000 0.00000 -0.00009 -0.00009 1.77285 D27 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D28 -1.77281 0.00000 0.00000 -0.00004 -0.00004 -1.77285 D29 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D30 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D31 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D32 -2.59232 0.00000 0.00000 -0.00008 -0.00008 -2.59240 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 2.16043 0.00000 0.00000 0.00022 0.00022 2.16065 D35 0.18702 0.00000 0.00000 0.00015 0.00015 0.18717 D36 -2.47191 0.00000 0.00000 0.00017 0.00017 -2.47174 D37 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99651 D38 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11065 D39 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D40 3.03982 0.00000 0.00000 0.00005 0.00005 3.03987 D41 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D42 -1.11977 0.00000 0.00000 0.00002 0.00002 -1.11975 D43 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D44 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D45 3.12501 0.00000 0.00000 0.00001 0.00001 3.12502 D46 -0.18700 0.00000 0.00000 -0.00017 -0.00017 -0.18717 D47 -2.16057 0.00000 0.00000 -0.00008 -0.00008 -2.16065 D48 2.47183 0.00000 0.00000 -0.00009 -0.00009 2.47174 D49 1.15240 0.00000 0.00000 -0.00006 -0.00006 1.15234 D50 -1.73959 0.00000 0.00000 -0.00011 -0.00011 -1.73970 D51 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D52 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D53 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D54 2.81019 0.00000 0.00000 -0.00001 -0.00001 2.81018 D55 -1.21357 0.00000 0.00000 0.00015 0.00015 -1.21342 D56 0.96137 0.00000 0.00000 0.00016 0.00016 0.96153 D57 2.96105 0.00000 0.00000 0.00016 0.00016 2.96120 D58 0.55044 0.00000 0.00000 0.00004 0.00004 0.55048 D59 2.72537 0.00000 0.00000 0.00005 0.00005 2.72543 D60 -1.55813 0.00000 0.00000 0.00005 0.00005 -1.55809 D61 -3.00540 0.00000 0.00000 0.00006 0.00006 -3.00534 D62 -0.83047 0.00000 0.00000 0.00008 0.00008 -0.83039 D63 1.16921 0.00000 0.00000 0.00007 0.00007 1.16928 D64 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D65 -2.89293 0.00000 0.00000 -0.00005 -0.00005 -2.89299 D66 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D69 -2.16723 0.00000 0.00000 -0.00009 -0.00009 -2.16732 D70 2.09741 0.00000 0.00000 -0.00010 -0.00010 2.09731 D71 2.16741 0.00000 0.00000 -0.00009 -0.00009 2.16731 D72 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D73 -2.01844 0.00000 0.00000 -0.00011 -0.00011 -2.01855 D74 -2.09722 0.00000 0.00000 -0.00010 -0.00010 -2.09732 D75 2.01866 0.00000 0.00000 -0.00011 -0.00011 2.01855 D76 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D77 1.78350 0.00000 0.00000 -0.00025 -0.00025 1.78325 D78 -2.37579 0.00000 0.00000 -0.00025 -0.00025 -2.37603 D79 -0.30118 0.00000 0.00000 -0.00026 -0.00026 -0.30144 D80 -1.78350 0.00000 0.00000 0.00025 0.00025 -1.78325 D81 2.37580 0.00000 0.00000 0.00023 0.00023 2.37603 D82 0.30117 0.00000 0.00000 0.00027 0.00027 0.30144 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.565577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3012 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,22) 1.3929 -DE/DX = 0.0 ! ! R8 R(3,4) 2.3008 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,23) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0889 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5146 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0983 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0987 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1045 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4205 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.3119 -DE/DX = 0.0 ! ! A2 A(2,1,12) 99.4868 -DE/DX = 0.0 ! ! A3 A(2,1,13) 94.189 -DE/DX = 0.0 ! ! A4 A(6,1,12) 119.0001 -DE/DX = 0.0 ! ! A5 A(6,1,13) 120.6688 -DE/DX = 0.0 ! ! A6 A(12,1,13) 115.9491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0464 -DE/DX = 0.0 ! ! A8 A(1,2,8) 88.5842 -DE/DX = 0.0 ! ! A9 A(1,2,22) 102.2645 -DE/DX = 0.0 ! ! A10 A(3,2,8) 127.2489 -DE/DX = 0.0 ! ! A11 A(3,2,22) 108.9514 -DE/DX = 0.0 ! ! A12 A(8,2,22) 116.4606 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0547 -DE/DX = 0.0 ! ! A14 A(2,3,7) 127.2465 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.9507 -DE/DX = 0.0 ! ! A16 A(4,3,7) 88.5818 -DE/DX = 0.0 ! ! A17 A(4,3,23) 102.2638 -DE/DX = 0.0 ! ! A18 A(7,3,23) 116.4607 -DE/DX = 0.0 ! ! A19 A(3,4,5) 97.32 -DE/DX = 0.0 ! ! A20 A(3,4,10) 99.4749 -DE/DX = 0.0 ! ! A21 A(3,4,14) 94.1935 -DE/DX = 0.0 ! ! A22 A(5,4,10) 118.9999 -DE/DX = 0.0 ! ! A23 A(5,4,14) 120.6691 -DE/DX = 0.0 ! ! A24 A(10,4,14) 115.9486 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5405 -DE/DX = 0.0 ! ! A26 A(4,5,11) 120.1307 -DE/DX = 0.0 ! ! A27 A(6,5,11) 119.7623 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5417 -DE/DX = 0.0 ! ! A29 A(1,6,9) 120.1307 -DE/DX = 0.0 ! ! A30 A(5,6,9) 119.7621 -DE/DX = 0.0 ! ! A31 A(1,13,14) 112.8253 -DE/DX = 0.0 ! ! A32 A(1,13,15) 110.1652 -DE/DX = 0.0 ! ! A33 A(1,13,16) 108.0577 -DE/DX = 0.0 ! ! A34 A(14,13,15) 110.9631 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1835 -DE/DX = 0.0 ! ! A36 A(15,13,16) 105.3241 -DE/DX = 0.0 ! ! A37 A(4,14,13) 112.8253 -DE/DX = 0.0 ! ! A38 A(4,14,17) 110.1645 -DE/DX = 0.0 ! ! A39 A(4,14,18) 108.0588 -DE/DX = 0.0 ! ! A40 A(13,14,17) 110.9624 -DE/DX = 0.0 ! ! A41 A(13,14,18) 109.1843 -DE/DX = 0.0 ! ! A42 A(17,14,18) 105.3238 -DE/DX = 0.0 ! ! A43 A(20,19,21) 110.5826 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.8896 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.8907 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5632 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.561 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.2918 -DE/DX = 0.0 ! ! A49 A(2,22,19) 105.8408 -DE/DX = 0.0 ! ! A50 A(3,23,19) 105.8403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.0934 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.1725 -DE/DX = 0.0 ! ! D3 D(6,1,2,22) -57.3803 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 178.225 -DE/DX = 0.0 ! ! D5 D(12,1,2,8) -53.041 -DE/DX = 0.0 ! ! D6 D(12,1,2,22) 63.7512 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -64.577 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 64.1571 -DE/DX = 0.0 ! ! D9 D(13,1,2,22) -179.0507 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -66.0215 -DE/DX = 0.0 ! ! D11 D(2,1,6,9) 99.6816 -DE/DX = 0.0 ! ! D12 D(12,1,6,5) -171.1579 -DE/DX = 0.0 ! ! D13 D(12,1,6,9) -5.4548 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 33.2849 -DE/DX = 0.0 ! ! D15 D(13,1,6,9) -161.012 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) 69.5148 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) -55.1013 -DE/DX = 0.0 ! ! D18 D(2,1,13,16) -169.6744 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) -31.5428 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) -156.1589 -DE/DX = 0.0 ! ! D21 D(6,1,13,16) 89.268 -DE/DX = 0.0 ! ! D22 D(12,1,13,14) 172.1906 -DE/DX = 0.0 ! ! D23 D(12,1,13,15) 47.5744 -DE/DX = 0.0 ! ! D24 D(12,1,13,16) -66.9987 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0024 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 101.5818 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) -109.8899 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -101.5745 -DE/DX = 0.0 ! ! D29 D(8,2,3,7) 0.005 -DE/DX = 0.0 ! ! D30 D(8,2,3,23) 148.5332 -DE/DX = 0.0 ! ! D31 D(22,2,3,4) 109.8917 -DE/DX = 0.0 ! ! D32 D(22,2,3,7) -148.5288 -DE/DX = 0.0 ! ! D33 D(22,2,3,23) -0.0006 -DE/DX = 0.0 ! ! D34 D(1,2,22,19) 123.7838 -DE/DX = 0.0 ! ! D35 D(3,2,22,19) 10.7153 -DE/DX = 0.0 ! ! D36 D(8,2,22,19) -141.6303 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -57.0987 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -178.2293 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) 64.5741 -DE/DX = 0.0 ! ! D40 D(7,3,4,5) 174.1688 -DE/DX = 0.0 ! ! D41 D(7,3,4,10) 53.0383 -DE/DX = 0.0 ! ! D42 D(7,3,4,14) -64.1583 -DE/DX = 0.0 ! ! D43 D(23,3,4,5) 57.3772 -DE/DX = 0.0 ! ! D44 D(23,3,4,10) -63.7534 -DE/DX = 0.0 ! ! D45 D(23,3,4,14) 179.0501 -DE/DX = 0.0 ! ! D46 D(2,3,23,19) -10.7142 -DE/DX = 0.0 ! ! D47 D(4,3,23,19) -123.7915 -DE/DX = 0.0 ! ! D48 D(7,3,23,19) 141.6256 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 66.0277 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) -99.6712 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 171.155 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 5.4561 -DE/DX = 0.0 ! ! D53 D(14,4,5,6) -33.2891 -DE/DX = 0.0 ! ! D54 D(14,4,5,11) 161.012 -DE/DX = 0.0 ! ! D55 D(3,4,14,13) -69.5322 -DE/DX = 0.0 ! ! D56 D(3,4,14,17) 55.0824 -DE/DX = 0.0 ! ! D57 D(3,4,14,18) 169.6554 -DE/DX = 0.0 ! ! D58 D(5,4,14,13) 31.5379 -DE/DX = 0.0 ! ! D59 D(5,4,14,17) 156.1524 -DE/DX = 0.0 ! ! D60 D(5,4,14,18) -89.2745 -DE/DX = 0.0 ! ! D61 D(10,4,14,13) -172.1967 -DE/DX = 0.0 ! ! D62 D(10,4,14,17) -47.5822 -DE/DX = 0.0 ! ! D63 D(10,4,14,18) 66.9909 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 0.0044 -DE/DX = 0.0 ! ! D65 D(4,5,6,9) -165.7528 -DE/DX = 0.0 ! ! D66 D(11,5,6,1) 165.7572 -DE/DX = 0.0 ! ! D67 D(11,5,6,9) 0.0001 -DE/DX = 0.0 ! ! D68 D(1,13,14,4) 0.0044 -DE/DX = 0.0 ! ! D69 D(1,13,14,17) -124.1729 -DE/DX = 0.0 ! ! D70 D(1,13,14,18) 120.1728 -DE/DX = 0.0 ! ! D71 D(15,13,14,4) 124.1833 -DE/DX = 0.0 ! ! D72 D(15,13,14,17) 0.006 -DE/DX = 0.0 ! ! D73 D(15,13,14,18) -115.6483 -DE/DX = 0.0 ! ! D74 D(16,13,14,4) -120.1621 -DE/DX = 0.0 ! ! D75 D(16,13,14,17) 115.6606 -DE/DX = 0.0 ! ! D76 D(16,13,14,18) 0.0063 -DE/DX = 0.0 ! ! D77 D(20,19,22,2) 102.1871 -DE/DX = 0.0 ! ! D78 D(21,19,22,2) -136.1225 -DE/DX = 0.0 ! ! D79 D(23,19,22,2) -17.2562 -DE/DX = 0.0 ! ! D80 D(20,19,23,3) -102.1868 -DE/DX = 0.0 ! ! D81 D(21,19,23,3) 136.1236 -DE/DX = 0.0 ! ! 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0127,-0.00000296,0.00000128\\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 33 minutes 22.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 18:07:45 2017.