Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10424. 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: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %chk=H:\TSLAB\exercise\2\exo b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -0.79284 -1.30246 -0.02825 C -0.79327 1.3023 -0.0309 C 0.41784 -0.7794 -0.85002 H 0.45546 -1.23231 -1.85917 C 0.41766 0.77806 -0.85133 H 0.45619 1.2292 -1.86114 H -0.81916 2.40908 -0.04289 H -0.81788 -2.40922 -0.03843 C -0.69385 0.77344 1.4235 H 0.22495 1.16866 1.89284 H -1.54048 1.16117 2.01576 C -0.69377 -0.77072 1.42506 H 0.22471 -1.16503 1.89566 H -1.5407 -1.15719 2.0178 O 1.67582 -1.15776 -0.25117 O 1.67495 1.15781 -0.25127 C -2.02114 -0.67192 -0.65848 H -2.80119 -1.30982 -1.04204 C -2.02139 0.67005 -0.65982 H -2.80191 1.30693 -1.04422 C 2.29483 0.00025 0.33643 H 3.34979 0.00041 0.02653 H 2.11956 0.00025 1.4216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5539 estimate D2E/DX2 ! ! R2 R(1,8) 1.1071 estimate D2E/DX2 ! ! R3 R(1,12) 1.5507 estimate D2E/DX2 ! ! R4 R(1,17) 1.5177 estimate D2E/DX2 ! ! R5 R(2,5) 1.5538 estimate D2E/DX2 ! ! R6 R(2,7) 1.1071 estimate D2E/DX2 ! ! R7 R(2,9) 1.5508 estimate D2E/DX2 ! ! R8 R(2,19) 1.5177 estimate D2E/DX2 ! ! R9 R(3,4) 1.1068 estimate D2E/DX2 ! ! R10 R(3,5) 1.5575 estimate D2E/DX2 ! ! R11 R(3,15) 1.4437 estimate D2E/DX2 ! ! R12 R(5,6) 1.1067 estimate D2E/DX2 ! ! R13 R(5,16) 1.444 estimate D2E/DX2 ! ! R14 R(9,10) 1.1048 estimate D2E/DX2 ! ! R15 R(9,11) 1.1036 estimate D2E/DX2 ! ! R16 R(9,12) 1.5442 estimate D2E/DX2 ! ! R17 R(12,13) 1.1048 estimate D2E/DX2 ! ! R18 R(12,14) 1.1036 estimate D2E/DX2 ! ! R19 R(15,21) 1.4385 estimate D2E/DX2 ! ! R20 R(16,21) 1.4386 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(17,19) 1.342 estimate D2E/DX2 ! ! R23 R(19,20) 1.0782 estimate D2E/DX2 ! ! R24 R(21,22) 1.0995 estimate D2E/DX2 ! ! R25 R(21,23) 1.0992 estimate D2E/DX2 ! ! A1 A(3,1,8) 110.4428 estimate D2E/DX2 ! ! A2 A(3,1,12) 109.2942 estimate D2E/DX2 ! ! A3 A(3,1,17) 105.73 estimate D2E/DX2 ! ! A4 A(8,1,12) 110.6623 estimate D2E/DX2 ! ! A5 A(8,1,17) 113.1542 estimate D2E/DX2 ! ! A6 A(12,1,17) 107.3621 estimate D2E/DX2 ! ! A7 A(5,2,7) 110.4746 estimate D2E/DX2 ! ! A8 A(5,2,9) 109.2798 estimate D2E/DX2 ! ! A9 A(5,2,19) 105.7404 estimate D2E/DX2 ! ! A10 A(7,2,9) 110.6446 estimate D2E/DX2 ! ! A11 A(7,2,19) 113.1424 estimate D2E/DX2 ! ! A12 A(9,2,19) 107.364 estimate D2E/DX2 ! ! A13 A(1,3,4) 111.7728 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.6918 estimate D2E/DX2 ! ! A15 A(1,3,15) 111.7965 estimate D2E/DX2 ! ! A16 A(4,3,5) 114.1079 estimate D2E/DX2 ! ! A17 A(4,3,15) 103.9668 estimate D2E/DX2 ! ! A18 A(5,3,15) 105.2199 estimate D2E/DX2 ! ! A19 A(2,5,3) 109.6967 estimate D2E/DX2 ! ! A20 A(2,5,6) 111.8019 estimate D2E/DX2 ! ! A21 A(2,5,16) 111.7423 estimate D2E/DX2 ! ! A22 A(3,5,6) 114.1052 estimate D2E/DX2 ! ! A23 A(3,5,16) 105.2205 estimate D2E/DX2 ! ! A24 A(6,5,16) 103.9845 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.2523 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.5313 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.9976 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.5189 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.931 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.5386 estimate D2E/DX2 ! ! A31 A(1,12,9) 109.9961 estimate D2E/DX2 ! ! A32 A(1,12,13) 109.265 estimate D2E/DX2 ! ! A33 A(1,12,14) 109.5263 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.94 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.5294 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.5129 estimate D2E/DX2 ! ! A37 A(3,15,21) 109.4756 estimate D2E/DX2 ! ! A38 A(5,16,21) 109.4713 estimate D2E/DX2 ! ! A39 A(1,17,18) 119.1725 estimate D2E/DX2 ! ! A40 A(1,17,19) 114.5833 estimate D2E/DX2 ! ! A41 A(18,17,19) 126.2379 estimate D2E/DX2 ! ! A42 A(2,19,17) 114.5825 estimate D2E/DX2 ! ! A43 A(2,19,20) 119.1715 estimate D2E/DX2 ! ! A44 A(17,19,20) 126.2394 estimate D2E/DX2 ! ! A45 A(15,21,16) 107.1846 estimate D2E/DX2 ! ! A46 A(15,21,22) 107.3283 estimate D2E/DX2 ! ! A47 A(15,21,23) 109.55 estimate D2E/DX2 ! ! A48 A(16,21,22) 107.3471 estimate D2E/DX2 ! ! A49 A(16,21,23) 109.5479 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5448 estimate D2E/DX2 ! ! D1 D(8,1,3,4) 51.1152 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 178.712 estimate D2E/DX2 ! ! D3 D(8,1,3,15) -64.9657 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 173.0853 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -59.3179 estimate D2E/DX2 ! ! D6 D(12,1,3,15) 57.0044 estimate D2E/DX2 ! ! D7 D(17,1,3,4) -71.633 estimate D2E/DX2 ! ! D8 D(17,1,3,5) 55.9639 estimate D2E/DX2 ! ! D9 D(17,1,3,15) 172.2862 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 59.5048 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -62.5048 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -178.8265 estimate D2E/DX2 ! ! D13 D(8,1,12,9) -178.6573 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 59.3332 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -56.9886 estimate D2E/DX2 ! ! D16 D(17,1,12,9) -54.7255 estimate D2E/DX2 ! ! D17 D(17,1,12,13) -176.735 estimate D2E/DX2 ! ! D18 D(17,1,12,14) 66.9432 estimate D2E/DX2 ! ! D19 D(3,1,17,18) 121.7731 estimate D2E/DX2 ! ! D20 D(3,1,17,19) -59.0795 estimate D2E/DX2 ! ! D21 D(8,1,17,18) 0.7689 estimate D2E/DX2 ! ! D22 D(8,1,17,19) 179.9163 estimate D2E/DX2 ! ! D23 D(12,1,17,18) -121.6293 estimate D2E/DX2 ! ! D24 D(12,1,17,19) 57.5182 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -178.6957 estimate D2E/DX2 ! ! D26 D(7,2,5,6) -51.0765 estimate D2E/DX2 ! ! D27 D(7,2,5,16) 65.0106 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 59.3453 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -173.0355 estimate D2E/DX2 ! ! D30 D(9,2,5,16) -56.9484 estimate D2E/DX2 ! ! D31 D(19,2,5,3) -55.9371 estimate D2E/DX2 ! ! D32 D(19,2,5,6) 71.6821 estimate D2E/DX2 ! ! D33 D(19,2,5,16) -172.2308 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 62.4631 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 178.7877 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -59.5281 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -59.3935 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 56.9311 estimate D2E/DX2 ! ! D39 D(7,2,9,12) 178.6153 estimate D2E/DX2 ! ! D40 D(19,2,9,10) 176.6993 estimate D2E/DX2 ! ! D41 D(19,2,9,11) -66.9761 estimate D2E/DX2 ! ! D42 D(19,2,9,12) 54.7081 estimate D2E/DX2 ! ! D43 D(5,2,19,17) 59.0708 estimate D2E/DX2 ! ! D44 D(5,2,19,20) -121.8076 estimate D2E/DX2 ! ! D45 D(7,2,19,17) -179.8858 estimate D2E/DX2 ! ! D46 D(7,2,19,20) -0.7642 estimate D2E/DX2 ! ! D47 D(9,2,19,17) -57.5162 estimate D2E/DX2 ! ! D48 D(9,2,19,20) 121.6053 estimate D2E/DX2 ! ! D49 D(1,3,5,2) -0.0175 estimate D2E/DX2 ! ! D50 D(1,3,5,6) -126.3408 estimate D2E/DX2 ! ! D51 D(1,3,5,16) 120.3242 estimate D2E/DX2 ! ! D52 D(4,3,5,2) 126.2648 estimate D2E/DX2 ! ! D53 D(4,3,5,6) -0.0585 estimate D2E/DX2 ! ! D54 D(4,3,5,16) -113.3935 estimate D2E/DX2 ! ! D55 D(15,3,5,2) -120.4206 estimate D2E/DX2 ! ! D56 D(15,3,5,6) 113.2562 estimate D2E/DX2 ! ! D57 D(15,3,5,16) -0.0788 estimate D2E/DX2 ! ! D58 D(1,3,15,21) -107.7183 estimate D2E/DX2 ! ! D59 D(4,3,15,21) 131.5435 estimate D2E/DX2 ! ! D60 D(5,3,15,21) 11.2874 estimate D2E/DX2 ! ! D61 D(2,5,16,21) 107.827 estimate D2E/DX2 ! ! D62 D(3,5,16,21) -11.1561 estimate D2E/DX2 ! ! D63 D(6,5,16,21) -131.4175 estimate D2E/DX2 ! ! D64 D(2,9,12,1) 0.0114 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 121.0208 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -121.0575 estimate D2E/DX2 ! ! D67 D(10,9,12,1) -120.9774 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.0321 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 117.9538 estimate D2E/DX2 ! ! D70 D(11,9,12,1) 121.0934 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -117.8971 estimate D2E/DX2 ! ! D72 D(11,9,12,14) 0.0245 estimate D2E/DX2 ! ! D73 D(3,15,21,16) -18.4722 estimate D2E/DX2 ! ! D74 D(3,15,21,22) -133.523 estimate D2E/DX2 ! ! D75 D(3,15,21,23) 100.3094 estimate D2E/DX2 ! ! D76 D(5,16,21,15) 18.4161 estimate D2E/DX2 ! ! D77 D(5,16,21,22) 133.4544 estimate D2E/DX2 ! ! D78 D(5,16,21,23) -100.3669 estimate D2E/DX2 ! ! D79 D(1,17,19,2) 0.0032 estimate D2E/DX2 ! ! D80 D(1,17,19,20) -179.0458 estimate D2E/DX2 ! ! D81 D(18,17,19,2) 179.0802 estimate D2E/DX2 ! ! D82 D(18,17,19,20) 0.0312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792839 -1.302463 -0.028254 2 6 0 -0.793268 1.302295 -0.030901 3 6 0 0.417843 -0.779403 -0.850018 4 1 0 0.455457 -1.232311 -1.859168 5 6 0 0.417658 0.778059 -0.851326 6 1 0 0.456193 1.229197 -1.861141 7 1 0 -0.819164 2.409075 -0.042888 8 1 0 -0.817880 -2.409224 -0.038425 9 6 0 -0.693847 0.773440 1.423502 10 1 0 0.224954 1.168660 1.892839 11 1 0 -1.540476 1.161170 2.015757 12 6 0 -0.693765 -0.770716 1.425062 13 1 0 0.224708 -1.165029 1.895657 14 1 0 -1.540697 -1.157192 2.017800 15 8 0 1.675824 -1.157760 -0.251165 16 8 0 1.674954 1.157805 -0.251271 17 6 0 -2.021141 -0.671923 -0.658479 18 1 0 -2.801191 -1.309815 -1.042037 19 6 0 -2.021394 0.670049 -0.659815 20 1 0 -2.801906 1.306927 -1.044223 21 6 0 2.294825 0.000250 0.336427 22 1 0 3.349785 0.000411 0.026529 23 1 0 2.119562 0.000250 1.421595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604759 0.000000 3 C 1.553911 2.543857 0.000000 4 H 2.217072 3.365427 1.106763 0.000000 5 C 2.543879 1.553790 1.557463 2.249169 0.000000 6 H 3.365837 2.217267 2.249070 2.461509 1.106678 7 H 3.711660 1.107148 3.513977 4.264179 2.200798 8 H 1.107091 3.711608 2.200457 2.514282 3.513707 9 C 2.535107 1.550761 2.969187 4.014954 2.531858 10 H 3.291345 2.180690 3.369780 4.460420 2.778515 11 H 3.287313 2.183356 3.976620 4.972680 3.493026 12 C 1.550709 2.535173 2.532141 3.509978 2.969159 13 H 2.180762 3.291746 2.779342 3.762510 3.370272 14 H 2.183285 3.287081 3.493277 4.361325 3.976460 15 O 2.482927 3.492392 1.443709 2.020031 2.385492 16 O 3.491799 2.482249 2.385708 3.128124 1.443976 17 C 1.517725 2.408124 2.448853 2.808777 2.843832 18 H 2.249731 3.446341 3.268086 3.358492 3.841429 19 C 2.408116 1.517749 2.843759 3.345476 2.448942 20 H 3.446369 2.249771 3.841520 4.209784 3.268410 21 C 3.371012 3.371434 2.353417 3.118192 2.353614 22 H 4.343019 4.343166 3.157963 3.667777 3.157964 23 H 3.504455 3.505659 2.943456 3.879672 2.944085 6 7 8 9 10 6 H 0.000000 7 H 2.514894 0.000000 8 H 4.264231 4.818301 0.000000 9 C 3.509870 2.200297 3.504563 0.000000 10 H 3.761582 2.525045 4.197444 1.104840 0.000000 11 H 4.361382 2.513081 4.182048 1.103577 1.769720 12 C 4.015120 3.504522 2.200433 1.544157 2.196370 13 H 4.460878 4.197838 2.525012 2.196437 2.333691 14 H 4.972786 4.181543 2.513585 2.190362 2.922794 15 O 3.126833 4.357827 2.798210 3.485597 3.480518 16 O 2.020435 2.798165 4.356974 2.926400 2.588402 17 C 3.346317 3.363963 2.202389 2.861019 3.865477 18 H 4.210471 4.330921 2.479810 3.854832 4.890183 19 C 2.809674 2.202310 3.364000 2.472505 3.436675 20 H 3.359852 2.479651 4.331024 3.289101 4.219874 21 C 3.117721 3.955154 3.954113 3.272876 2.841121 22 H 3.666891 4.815248 4.814560 4.347421 3.822628 23 H 3.879879 4.072255 4.070109 2.917721 2.275257 11 12 13 14 15 11 H 0.000000 12 C 2.190439 0.000000 13 H 2.922585 1.104778 0.000000 14 H 2.318363 1.103628 1.769643 0.000000 15 O 4.567380 2.928223 2.591261 3.936269 0.000000 16 O 3.934262 3.484267 3.479665 4.565994 2.315565 17 C 3.277622 2.472414 3.436656 2.762025 3.750932 18 H 4.128592 3.289141 4.219843 3.312815 4.548875 19 C 2.762457 2.860964 3.865608 3.277118 4.144551 20 H 3.312994 3.854637 4.890179 4.127774 5.172397 21 C 4.344815 3.272795 2.841559 4.344872 1.438546 22 H 5.405464 4.347508 3.823349 5.405739 2.054415 23 H 3.885440 2.917055 2.274441 3.884923 2.082310 16 17 18 19 20 16 O 0.000000 17 C 4.144254 0.000000 18 H 5.172072 1.078193 0.000000 19 C 3.750707 1.341973 2.161952 0.000000 20 H 4.548987 2.161999 2.616743 1.078231 0.000000 21 C 1.438597 4.479868 5.439284 4.480053 5.439694 22 H 2.054700 5.456016 6.379109 5.456102 6.379404 23 H 2.082328 4.682301 5.656816 4.682779 5.657606 21 22 23 21 C 0.000000 22 H 1.099535 0.000000 23 H 1.099230 1.860016 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 0.792839 1.302463 -0.028254 2 6 0 0.793268 -1.302295 -0.030901 3 6 0 -0.417843 0.779403 -0.850018 4 1 0 -0.455457 1.232311 -1.859168 5 6 0 -0.417658 -0.778059 -0.851326 6 1 0 -0.456193 -1.229197 -1.861141 7 1 0 0.819164 -2.409075 -0.042888 8 1 0 0.817880 2.409224 -0.038425 9 6 0 0.693847 -0.773440 1.423502 10 1 0 -0.224954 -1.168660 1.892839 11 1 0 1.540476 -1.161170 2.015757 12 6 0 0.693765 0.770716 1.425062 13 1 0 -0.224708 1.165029 1.895657 14 1 0 1.540697 1.157192 2.017800 15 8 0 -1.675824 1.157760 -0.251165 16 8 0 -1.674954 -1.157805 -0.251271 17 6 0 2.021141 0.671923 -0.658479 18 1 0 2.801191 1.309815 -1.042037 19 6 0 2.021394 -0.670049 -0.659815 20 1 0 2.801906 -1.306927 -1.044223 21 6 0 -2.294825 -0.000250 0.336427 22 1 0 -3.349785 -0.000411 0.026529 23 1 0 -2.119562 -0.000250 1.421595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948697 1.1847944 1.0820965 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.498248560640 2.461298553809 -0.053392206931 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 1.498248560640 2.461298553809 -0.053392206931 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 1.498248560640 2.461298553809 -0.053392206931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.498248560640 2.461298553809 -0.053392206931 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.499059332899 -2.460980708621 -0.058394312005 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 1.499059332899 -2.460980708621 -0.058394312005 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 1.499059332899 -2.460980708621 -0.058394312005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.499059332899 -2.460980708621 -0.058394312005 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.789608837360 1.472858365675 -1.606301112796 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 -0.789608837360 1.472858365675 -1.606301112796 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 -0.789608837360 1.472858365675 -1.606301112796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.789608837360 1.472858365675 -1.606301112796 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.860689009989 2.328730447916 -3.513318239798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.860689009989 2.328730447916 -3.513318239798 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.789259190342 -1.470318276696 -1.608772874578 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 16 SP 3 bf 49 - 52 -0.789259190342 -1.470318276696 -1.608772874578 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 17 SP 1 bf 53 - 56 -0.789259190342 -1.470318276696 -1.608772874578 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.789259190342 -1.470318276696 -1.608772874578 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.862079773060 -2.322845546014 -3.517046669458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.862079773060 -2.322845546014 -3.517046669458 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.547995714722 -4.552491797184 -0.081046459160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.547995714722 -4.552491797184 -0.081046459160 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.545569158848 4.552773739134 -0.072612611429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.545569158848 4.552773739134 -0.072612611429 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.311180854850 -1.461589597658 2.690029044842 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 C9 Shell 26 SP 3 bf 70 - 73 1.311180854850 -1.461589597658 2.690029044842 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 C9 Shell 27 SP 1 bf 74 - 77 1.311180854850 -1.461589597658 2.690029044842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.311180854850 -1.461589597658 2.690029044842 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.425101393672 -2.208447188027 3.576947438872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.425101393672 -2.208447188027 3.576947438872 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.911077812879 -2.194293085241 3.809228795674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.911077812879 -2.194293085241 3.809228795674 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.311025850030 1.456442348792 2.692977017609 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 C12 Shell 34 SP 3 bf 89 - 92 1.311025850030 1.456442348792 2.692977017609 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 C12 Shell 35 SP 1 bf 93 - 96 1.311025850030 1.456442348792 2.692977017609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.311025850030 1.456442348792 2.692977017609 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.424636592492 2.201585901308 3.582272687115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.424636592492 2.201585901308 3.582272687115 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.911495371375 2.186776171655 3.813089506164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.911495371375 2.186776171655 3.813089506164 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.166848419318 2.187849437620 -0.474632948939 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 O15 Shell 42 SP 3 bf 108 - 111 -3.166848419318 2.187849437620 -0.474632948939 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 O15 Shell 43 SP 1 bf 112 - 115 -3.166848419318 2.187849437620 -0.474632948939 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.166848419318 2.187849437620 -0.474632948939 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.165204286688 -2.187934255249 -0.474833259909 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 O16 Shell 46 SP 3 bf 123 - 126 -3.165204286688 -2.187934255249 -0.474833259909 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 O16 Shell 47 SP 1 bf 127 - 130 -3.165204286688 -2.187934255249 -0.474833259909 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.165204286688 -2.187934255249 -0.474833259909 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 3.819402968420 1.269750675585 -1.244344859029 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 C17 Shell 50 SP 3 bf 138 - 141 3.819402968420 1.269750675585 -1.244344859029 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 C17 Shell 51 SP 1 bf 142 - 145 3.819402968420 1.269750675585 -1.244344859029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 3.819402968420 1.269750675585 -1.244344859029 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.293483818848 2.475191881826 -1.969164435107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.293483818848 2.475191881826 -1.969164435107 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 3.819881110218 -1.266208882408 -1.246869533143 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 56 SP 3 bf 155 - 158 3.819881110218 -1.266208882408 -1.246869533143 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 57 SP 1 bf 159 - 162 3.819881110218 -1.266208882408 -1.246869533143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 3.819881110218 -1.266208882408 -1.246869533143 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.294835053148 -2.469733858572 -1.973295376433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.294835053148 -2.469733858572 -1.973295376433 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.336590749846 -0.000472340474 0.635755008936 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 C21 Shell 62 SP 3 bf 172 - 175 -4.336590749846 -0.000472340474 0.635755008936 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 C21 Shell 63 SP 1 bf 176 - 179 -4.336590749846 -0.000472340474 0.635755008936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.336590749846 -0.000472340474 0.635755008936 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.330176230990 -0.000776618681 0.050132659807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.330176230990 -0.000776618681 0.050132659807 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.005391678618 -0.000472335108 2.686425337107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.005391678618 -0.000472335108 2.686425337107 0.1612777588D+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 675.1245176608 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= 7.04D-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) = -500.580173902 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14765 -19.14762 -10.27744 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98004 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63806 -0.61419 -0.59074 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50800 -0.49501 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43076 -0.42883 -0.40658 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32199 -0.30264 -0.30192 -0.26084 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01187 0.07740 0.09617 0.10962 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13834 0.14129 0.15494 0.17106 Alpha virt. eigenvalues -- 0.17109 0.17182 0.19825 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22469 0.22575 0.24148 0.24391 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31423 0.34448 0.39522 Alpha virt. eigenvalues -- 0.42258 0.48621 0.49995 0.51479 0.53133 Alpha virt. eigenvalues -- 0.54807 0.55662 0.56263 0.59280 0.59884 Alpha virt. eigenvalues -- 0.60436 0.62275 0.63954 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71288 0.76816 Alpha virt. eigenvalues -- 0.79118 0.80530 0.80978 0.82923 0.83013 Alpha virt. eigenvalues -- 0.83965 0.84420 0.85291 0.85984 0.86568 Alpha virt. eigenvalues -- 0.88000 0.89807 0.91344 0.91368 0.93352 Alpha virt. eigenvalues -- 0.93754 0.94214 0.96161 1.03107 1.03662 Alpha virt. eigenvalues -- 1.07407 1.10336 1.11330 1.16167 1.17364 Alpha virt. eigenvalues -- 1.20409 1.22201 1.25949 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37709 1.39369 1.49007 1.49430 1.53742 Alpha virt. eigenvalues -- 1.58185 1.58978 1.63593 1.64050 1.67746 Alpha virt. eigenvalues -- 1.69802 1.71824 1.73119 1.76146 1.77608 Alpha virt. eigenvalues -- 1.79276 1.82328 1.82696 1.86577 1.89710 Alpha virt. eigenvalues -- 1.92384 1.93220 1.96644 1.99088 2.00899 Alpha virt. eigenvalues -- 2.02537 2.04855 2.05064 2.07258 2.10150 Alpha virt. eigenvalues -- 2.11844 2.12481 2.18814 2.19882 2.20266 Alpha virt. eigenvalues -- 2.23600 2.25154 2.30642 2.35091 2.37160 Alpha virt. eigenvalues -- 2.38495 2.40630 2.42824 2.43774 2.44721 Alpha virt. eigenvalues -- 2.47300 2.53453 2.57483 2.60869 2.66166 Alpha virt. eigenvalues -- 2.66689 2.69709 2.69730 2.73104 2.77434 Alpha virt. eigenvalues -- 2.78657 2.82344 2.87191 2.89518 2.91324 Alpha virt. eigenvalues -- 2.99833 3.15199 3.99738 4.17097 4.18442 Alpha virt. eigenvalues -- 4.26442 4.28146 4.41672 4.42828 4.55711 Alpha virt. eigenvalues -- 4.56498 4.70939 5.02843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14762 -10.27744 -10.24073 -10.24055 1 1 C 1S 0.00001 0.00000 0.00006 0.00131 -0.00120 2 2S 0.00004 0.00002 0.00022 -0.00024 0.00061 3 2PX -0.00006 -0.00002 0.00000 0.00006 0.00024 4 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00006 5 2PZ 0.00002 0.00000 0.00002 -0.00001 0.00026 6 3S 0.00046 -0.00023 -0.00142 0.00346 -0.00729 7 3PX 0.00031 0.00010 0.00033 -0.00185 0.00261 8 3PY -0.00018 0.00011 0.00080 -0.00071 0.00252 9 3PZ -0.00017 -0.00020 -0.00060 -0.00052 0.00020 10 4XX 0.00000 -0.00002 0.00002 -0.00022 0.00013 11 4YY 0.00003 0.00000 0.00004 -0.00013 0.00024 12 4ZZ 0.00002 0.00000 0.00004 -0.00024 0.00026 13 4XY -0.00003 -0.00001 -0.00003 0.00001 -0.00006 14 4XZ -0.00001 0.00001 0.00004 -0.00006 0.00006 15 4YZ -0.00001 0.00001 0.00003 -0.00004 0.00001 16 2 C 1S 0.00000 0.00001 0.00006 0.00126 0.00125 17 2S 0.00001 0.00005 0.00022 -0.00021 -0.00062 18 2PX -0.00001 -0.00006 0.00000 0.00007 -0.00024 19 2PY -0.00001 0.00001 0.00004 -0.00006 -0.00006 20 2PZ 0.00000 0.00002 0.00002 0.00000 -0.00026 21 3S -0.00028 0.00043 -0.00141 0.00316 0.00743 22 3PX 0.00006 0.00032 0.00033 -0.00174 -0.00268 23 3PY -0.00013 0.00017 -0.00080 0.00060 0.00255 24 3PZ -0.00017 -0.00019 -0.00060 -0.00051 -0.00022 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00014 26 4YY -0.00001 0.00003 0.00004 -0.00012 -0.00025 27 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00006 29 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00007 30 4YZ -0.00001 0.00001 -0.00003 0.00004 0.00002 31 3 C 1S 0.00000 -0.00001 -0.00018 0.71633 -0.68823 32 2S 0.00017 0.00006 -0.00041 0.03576 -0.03582 33 2PX -0.00030 0.00001 0.00003 -0.00037 0.00026 34 2PY 0.00013 0.00001 0.00015 -0.00010 -0.00002 35 2PZ 0.00013 -0.00001 -0.00002 0.00043 -0.00052 36 3S -0.00203 0.00017 0.00131 -0.01111 0.02644 37 3PX 0.00134 -0.00033 -0.00063 -0.00028 0.00016 38 3PY -0.00042 -0.00011 -0.00045 -0.00061 -0.00521 39 3PZ -0.00045 0.00019 0.00087 -0.00169 0.00534 40 4XX 0.00023 -0.00003 0.00007 -0.00627 0.00575 41 4YY 0.00009 -0.00005 -0.00008 -0.00651 0.00564 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00619 0.00553 43 4XY -0.00009 -0.00001 0.00003 -0.00005 -0.00001 44 4XZ -0.00010 0.00000 -0.00013 -0.00005 0.00002 45 4YZ 0.00005 0.00002 -0.00002 -0.00012 -0.00003 46 4 H 1S 0.00011 0.00001 0.00004 -0.00019 -0.00011 47 2S 0.00006 0.00006 0.00021 0.00149 -0.00072 48 5 C 1S -0.00001 0.00000 -0.00018 0.68784 0.71670 49 2S 0.00003 0.00017 -0.00041 0.03428 0.03724 50 2PX 0.00005 -0.00030 0.00003 -0.00036 -0.00027 51 2PY 0.00001 -0.00013 -0.00015 0.00010 -0.00002 52 2PZ -0.00002 0.00012 -0.00002 0.00041 0.00054 53 3S 0.00042 -0.00199 0.00131 -0.01004 -0.02687 54 3PX -0.00049 0.00128 -0.00064 -0.00027 -0.00017 55 3PY 0.00006 0.00043 0.00045 0.00082 -0.00517 56 3PZ 0.00024 -0.00043 0.00086 -0.00147 -0.00542 57 4XX -0.00006 0.00023 0.00007 -0.00603 -0.00600 58 4YY -0.00006 0.00008 -0.00008 -0.00628 -0.00589 59 4ZZ -0.00001 0.00006 -0.00006 -0.00595 -0.00578 60 4XY 0.00000 0.00010 -0.00003 0.00005 -0.00001 61 4XZ 0.00001 -0.00010 -0.00013 -0.00005 -0.00002 62 4YZ -0.00001 -0.00006 0.00001 0.00012 -0.00002 63 6 H 1S -0.00001 0.00011 0.00004 -0.00020 0.00010 64 2S 0.00005 0.00006 0.00020 0.00146 0.00078 65 7 H 1S 0.00000 0.00002 0.00001 -0.00014 -0.00010 66 2S -0.00002 0.00004 -0.00023 0.00014 0.00026 67 8 H 1S 0.00002 0.00000 0.00001 -0.00014 0.00010 68 2S 0.00004 -0.00001 -0.00023 0.00015 -0.00026 69 9 C 1S -0.00002 0.00000 -0.00006 -0.00010 -0.00017 70 2S -0.00006 -0.00004 -0.00014 -0.00020 -0.00046 71 2PX 0.00003 -0.00004 0.00011 0.00012 0.00014 72 2PY -0.00002 -0.00002 -0.00005 -0.00005 0.00004 73 2PZ 0.00001 -0.00004 0.00000 0.00014 0.00028 74 3S 0.00038 0.00016 0.00110 0.00005 0.00067 75 3PX -0.00021 0.00008 -0.00034 -0.00050 -0.00154 76 3PY 0.00007 -0.00010 -0.00011 0.00014 0.00105 77 3PZ -0.00022 0.00013 -0.00055 -0.00020 -0.00027 78 4XX -0.00004 0.00001 -0.00009 -0.00006 -0.00011 79 4YY -0.00002 0.00000 -0.00007 -0.00009 -0.00014 80 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 81 4XY -0.00001 0.00001 0.00005 -0.00002 -0.00009 82 4XZ -0.00001 0.00003 -0.00002 0.00004 0.00006 83 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S -0.00004 0.00007 -0.00009 -0.00001 -0.00017 85 2S -0.00004 -0.00020 -0.00021 -0.00037 -0.00046 86 11 H 1S 0.00002 -0.00004 0.00000 0.00002 0.00008 87 2S 0.00010 -0.00011 0.00018 0.00045 0.00095 88 12 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 89 2S -0.00003 -0.00006 -0.00014 -0.00022 0.00045 90 2PX -0.00004 0.00003 0.00011 0.00012 -0.00013 91 2PY 0.00002 0.00002 0.00005 0.00005 0.00005 92 2PZ -0.00004 0.00001 0.00000 0.00016 -0.00027 93 3S 0.00012 0.00040 0.00111 0.00007 -0.00066 94 3PX 0.00011 -0.00020 -0.00035 -0.00056 0.00151 95 3PY 0.00011 -0.00006 0.00012 -0.00018 0.00105 96 3PZ 0.00016 -0.00020 -0.00055 -0.00021 0.00026 97 4XX 0.00002 -0.00004 -0.00009 -0.00007 0.00011 98 4YY 0.00000 -0.00002 -0.00007 -0.00010 0.00014 99 4ZZ 0.00000 -0.00002 -0.00001 -0.00007 0.00016 100 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 101 4XZ 0.00003 0.00000 -0.00002 0.00005 -0.00006 102 4YZ 0.00000 0.00001 -0.00002 -0.00001 -0.00008 103 13 H 1S 0.00008 -0.00004 -0.00009 -0.00002 0.00017 104 2S -0.00019 -0.00007 -0.00021 -0.00039 0.00044 105 14 H 1S -0.00004 0.00001 0.00000 0.00003 -0.00008 106 2S -0.00012 0.00009 0.00018 0.00049 -0.00093 107 15 O 1S 0.99073 0.06271 -0.00010 -0.00008 0.00019 108 2S 0.02566 0.00168 -0.00013 -0.00017 0.00070 109 2PX 0.00031 0.00002 0.00009 -0.00008 0.00006 110 2PY -0.00080 -0.00004 0.00002 0.00000 -0.00002 111 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 112 3S 0.01307 0.00077 0.00191 0.00153 -0.00584 113 3PX 0.00038 -0.00008 -0.00062 0.00068 -0.00167 114 3PY -0.00041 -0.00014 0.00000 0.00028 0.00068 115 3PZ -0.00011 0.00000 0.00038 -0.00031 0.00014 116 4XX -0.00821 -0.00050 -0.00024 -0.00038 0.00051 117 4YY -0.00826 -0.00057 -0.00052 -0.00007 0.00050 118 4ZZ -0.00819 -0.00051 -0.00009 -0.00022 0.00046 119 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 120 4XZ 0.00003 0.00003 0.00016 0.00022 -0.00027 121 4YZ 0.00003 0.00000 0.00021 -0.00003 0.00009 122 16 O 1S -0.06270 0.99073 -0.00010 -0.00007 -0.00019 123 2S -0.00157 0.02567 -0.00013 -0.00014 -0.00071 124 2PX -0.00002 0.00031 0.00009 -0.00008 -0.00006 125 2PY -0.00007 0.00080 -0.00002 0.00000 -0.00002 126 2PZ 0.00001 0.00006 -0.00006 0.00005 0.00000 127 3S -0.00089 0.01306 0.00191 0.00130 0.00590 128 3PX -0.00013 0.00037 -0.00062 0.00061 0.00169 129 3PY 0.00009 0.00043 0.00000 -0.00031 0.00068 130 3PZ 0.00001 -0.00011 0.00039 -0.00031 -0.00015 131 4XX 0.00054 -0.00821 -0.00024 -0.00036 -0.00052 132 4YY 0.00048 -0.00827 -0.00052 -0.00005 -0.00051 133 4ZZ 0.00053 -0.00819 -0.00009 -0.00020 -0.00047 134 4XY -0.00001 0.00001 0.00016 -0.00006 -0.00007 135 4XZ 0.00003 0.00004 0.00016 0.00021 0.00027 136 4YZ 0.00001 -0.00003 -0.00021 0.00002 0.00009 137 17 C 1S 0.00003 0.00000 -0.00002 -0.00009 0.00007 138 2S 0.00014 -0.00001 -0.00008 -0.00022 0.00019 139 2PX -0.00003 0.00001 0.00001 0.00007 -0.00008 140 2PY 0.00000 -0.00002 0.00005 0.00001 0.00004 141 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 142 3S -0.00109 0.00033 0.00017 0.00056 0.00050 143 3PX 0.00061 -0.00020 -0.00031 -0.00022 -0.00003 144 3PY 0.00017 -0.00024 -0.00027 0.00011 -0.00075 145 3PZ -0.00017 0.00009 0.00013 0.00006 0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 147 4YY 0.00004 0.00000 -0.00002 -0.00006 0.00014 148 4ZZ 0.00007 0.00001 -0.00003 -0.00011 0.00011 149 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 150 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 151 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 152 18 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 153 2S -0.00015 0.00009 0.00016 -0.00001 0.00013 154 19 C 1S 0.00000 0.00003 -0.00002 -0.00009 -0.00008 155 2S -0.00003 0.00014 -0.00008 -0.00022 -0.00019 156 2PX 0.00001 -0.00003 0.00001 0.00007 0.00009 157 2PY 0.00002 0.00000 -0.00005 -0.00002 0.00004 158 2PZ -0.00001 0.00000 0.00002 -0.00001 -0.00011 159 3S 0.00046 -0.00104 0.00016 0.00058 -0.00048 160 3PX -0.00027 0.00058 -0.00030 -0.00022 0.00003 161 3PY 0.00026 -0.00014 0.00027 -0.00008 -0.00075 162 3PZ 0.00011 -0.00016 0.00013 0.00006 -0.00001 163 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 164 4YY -0.00001 0.00004 -0.00002 -0.00005 -0.00014 165 4ZZ 0.00000 0.00007 -0.00003 -0.00010 -0.00011 166 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 167 4XZ 0.00000 0.00001 -0.00002 0.00005 0.00007 168 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00003 169 20 H 1S 0.00002 0.00000 0.00003 0.00001 -0.00002 170 2S 0.00010 -0.00014 0.00016 -0.00001 -0.00013 171 21 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 172 2S 0.00022 0.00025 0.04859 -0.00066 -0.00001 173 2PX 0.00011 0.00013 0.00073 -0.00005 0.00000 174 2PY 0.00031 -0.00027 0.00000 0.00000 0.00017 175 2PZ -0.00013 -0.00015 -0.00049 -0.00005 0.00000 176 3S -0.00194 -0.00220 -0.01443 0.00258 0.00005 177 3PX -0.00036 -0.00041 -0.00109 0.00150 0.00003 178 3PY -0.00083 0.00073 0.00000 0.00000 -0.00002 179 3PZ 0.00044 0.00050 0.00011 -0.00037 -0.00001 180 4XX 0.00008 0.00009 -0.00869 0.00004 0.00000 181 4YY 0.00027 0.00031 -0.00875 -0.00006 0.00000 182 4ZZ 0.00008 0.00009 -0.00872 -0.00012 0.00000 183 4XY 0.00011 -0.00010 0.00000 0.00000 0.00002 184 4XZ -0.00006 -0.00007 0.00002 -0.00020 0.00000 185 4YZ -0.00013 0.00012 0.00000 0.00000 0.00003 186 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0.01749 184 4XZ 0.00729 185 4YZ 0.01894 186 22 H 1S 0.53884 187 2S 0.31202 188 23 H 1S 0.54209 189 2S 0.32915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068310 0.008558 0.344424 -0.057209 -0.046621 0.003156 2 C 0.008558 5.068010 -0.046585 0.003150 0.344468 -0.057155 3 C 0.344424 -0.046585 4.900945 0.374901 0.326150 -0.034114 4 H -0.057209 0.003150 0.374901 0.607878 -0.034085 -0.005358 5 C -0.046621 0.344468 0.326150 -0.034085 4.901170 0.374878 6 H 0.003156 -0.057155 -0.034114 -0.005358 0.374878 0.607818 7 H -0.000038 0.369555 0.005103 -0.000130 -0.035549 -0.004828 8 H 0.369548 -0.000038 -0.035583 -0.004828 0.005108 -0.000130 9 C -0.039865 0.345151 -0.024028 0.000035 -0.025019 0.005561 10 H 0.001510 -0.033156 0.002706 -0.000033 -0.010026 0.000241 11 H 0.001719 -0.030137 0.000180 0.000008 0.004389 -0.000132 12 C 0.345105 -0.039877 -0.025000 0.005564 -0.024022 0.000034 13 H -0.033153 0.001514 -0.009999 0.000239 0.002700 -0.000033 14 H -0.030130 0.001718 0.004389 -0.000132 0.000179 0.000008 15 O -0.046698 -0.001092 0.219279 -0.044328 -0.031264 0.002535 16 O -0.001112 -0.046751 -0.031217 0.002537 0.219188 -0.044291 17 C 0.342959 -0.049428 -0.036268 0.001920 -0.016842 0.001165 18 H -0.044073 0.005331 0.002528 0.000258 -0.000007 0.000006 19 C -0.049400 0.343073 -0.016834 0.001160 -0.036268 0.001910 20 H 0.005332 -0.044069 -0.000006 0.000006 0.002531 0.000255 21 C 0.000726 0.000750 -0.053680 0.005787 -0.053681 0.005774 22 H -0.000398 -0.000398 0.002745 0.000197 0.002729 0.000199 23 H 0.002594 0.002587 0.002385 -0.000563 0.002414 -0.000562 7 8 9 10 11 12 1 C -0.000038 0.369548 -0.039865 0.001510 0.001719 0.345105 2 C 0.369555 -0.000038 0.345151 -0.033156 -0.030137 -0.039877 3 C 0.005103 -0.035583 -0.024028 0.002706 0.000180 -0.025000 4 H -0.000130 -0.004828 0.000035 -0.000033 0.000008 0.005564 5 C -0.035549 0.005108 -0.025019 -0.010026 0.004389 -0.024022 6 H -0.004828 -0.000130 0.005561 0.000241 -0.000132 0.000034 7 H 0.608511 0.000001 -0.040295 -0.001190 -0.002432 0.005117 8 H 0.000001 0.608516 0.005117 -0.000133 -0.000147 -0.040290 9 C -0.040295 0.005117 5.092633 0.360263 0.368145 0.356038 10 H -0.001190 -0.000133 0.360263 0.592648 -0.035485 -0.034264 11 H -0.002432 -0.000147 0.368145 -0.035485 0.593570 -0.031224 12 C 0.005117 -0.040290 0.356038 -0.034264 -0.031224 5.092549 13 H -0.000133 -0.001192 -0.034266 -0.010887 0.004333 0.360283 14 H -0.000147 -0.002428 -0.031234 0.004336 -0.011337 0.368150 15 O -0.000068 0.000924 0.000936 -0.000405 -0.000018 -0.002112 16 O 0.000918 -0.000068 -0.002161 0.010319 0.000186 0.000945 17 C 0.006467 -0.033890 -0.034147 0.000925 0.002034 -0.027269 18 H -0.000115 -0.006161 -0.000178 0.000021 -0.000009 0.003724 19 C -0.033908 0.006466 -0.027299 0.005231 -0.004716 -0.034159 20 H -0.006161 -0.000115 0.003724 -0.000204 0.000541 -0.000178 21 C -0.000360 -0.000361 0.000529 -0.000876 0.000028 0.000538 22 H -0.000002 -0.000002 0.000143 0.000142 -0.000002 0.000144 23 H 0.000074 0.000075 -0.000994 0.000130 0.000003 -0.001001 13 14 15 16 17 18 1 C -0.033153 -0.030130 -0.046698 -0.001112 0.342959 -0.044073 2 C 0.001514 0.001718 -0.001092 -0.046751 -0.049428 0.005331 3 C -0.009999 0.004389 0.219279 -0.031217 -0.036268 0.002528 4 H 0.000239 -0.000132 -0.044328 0.002537 0.001920 0.000258 5 C 0.002700 0.000179 -0.031264 0.219188 -0.016842 -0.000007 6 H -0.000033 0.000008 0.002535 -0.044291 0.001165 0.000006 7 H -0.000133 -0.000147 -0.000068 0.000918 0.006467 -0.000115 8 H -0.001192 -0.002428 0.000924 -0.000068 -0.033890 -0.006161 9 C -0.034266 -0.031234 0.000936 -0.002161 -0.034147 -0.000178 10 H -0.010887 0.004336 -0.000405 0.010319 0.000925 0.000021 11 H 0.004333 -0.011337 -0.000018 0.000186 0.002034 -0.000009 12 C 0.360283 0.368150 -0.002112 0.000945 -0.027269 0.003724 13 H 0.592746 -0.035504 0.010254 -0.000407 0.005231 -0.000204 14 H -0.035504 0.593586 0.000183 -0.000019 -0.004733 0.000542 15 O 0.010254 0.000183 8.286302 -0.046031 0.002647 -0.000059 16 O -0.000407 -0.000019 -0.046031 8.286496 0.000859 0.000003 17 C 0.005231 -0.004733 0.002647 0.000859 4.984012 0.367391 18 H -0.000204 0.000542 -0.000059 0.000003 0.367391 0.592869 19 C 0.000926 0.002037 0.000857 0.002648 0.652749 -0.047091 20 H 0.000021 -0.000009 0.000003 -0.000059 -0.047093 -0.006086 21 C -0.000870 0.000027 0.254739 0.254691 -0.000136 0.000001 22 H 0.000141 -0.000002 -0.034380 -0.034360 0.000015 0.000000 23 H 0.000134 0.000004 -0.052559 -0.052593 -0.000114 0.000001 19 20 21 22 23 1 C -0.049400 0.005332 0.000726 -0.000398 0.002594 2 C 0.343073 -0.044069 0.000750 -0.000398 0.002587 3 C -0.016834 -0.000006 -0.053680 0.002745 0.002385 4 H 0.001160 0.000006 0.005787 0.000197 -0.000563 5 C -0.036268 0.002531 -0.053681 0.002729 0.002414 6 H 0.001910 0.000255 0.005774 0.000199 -0.000562 7 H -0.033908 -0.006161 -0.000360 -0.000002 0.000074 8 H 0.006466 -0.000115 -0.000361 -0.000002 0.000075 9 C -0.027299 0.003724 0.000529 0.000143 -0.000994 10 H 0.005231 -0.000204 -0.000876 0.000142 0.000130 11 H -0.004716 0.000541 0.000028 -0.000002 0.000003 12 C -0.034159 -0.000178 0.000538 0.000144 -0.001001 13 H 0.000926 0.000021 -0.000870 0.000141 0.000134 14 H 0.002037 -0.000009 0.000027 -0.000002 0.000004 15 O 0.000857 0.000003 0.254739 -0.034380 -0.052559 16 O 0.002648 -0.000059 0.254691 -0.034360 -0.052593 17 C 0.652749 -0.047093 -0.000136 0.000015 -0.000114 18 H -0.047091 -0.006086 0.000001 0.000000 0.000001 19 C 4.983927 0.367380 -0.000137 0.000015 -0.000113 20 H 0.367380 0.592874 0.000001 0.000000 0.000001 21 C -0.000137 0.000001 4.661033 0.371780 0.347647 22 H 0.000015 0.000000 0.371780 0.604641 -0.062489 23 H -0.000113 0.000001 0.347647 -0.062489 0.684181 Mulliken charges: 1 1 C -0.145244 2 C -0.145177 3 C 0.127580 4 H 0.143026 5 C 0.127478 6 H 0.143063 7 H 0.129609 8 H 0.129611 9 C -0.278790 10 H 0.148190 11 H 0.140507 12 C -0.278795 13 H 0.148127 14 H 0.140515 15 O -0.519644 16 O -0.519719 17 C -0.118456 18 H 0.131311 19 C -0.118455 20 H 0.131314 21 C 0.206050 22 H 0.149141 23 H 0.128758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015633 2 C -0.015568 3 C 0.270606 5 C 0.270541 9 C 0.009907 12 C 0.009847 15 O -0.519644 16 O -0.519719 17 C 0.012855 19 C 0.012859 21 C 0.483949 Electronic spatial extent (au): = 1324.7240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3628 Y= 0.0007 Z= 0.1173 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5438 YY= -66.7339 ZZ= -63.3246 XY= 0.0008 XZ= -2.0276 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3236 YY= -1.8664 ZZ= 1.5428 XY= 0.0008 XZ= -2.0276 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2942 YYY= 0.0108 ZZZ= -2.6997 XYY= 9.5760 XXY= -0.0109 XXZ= 1.7854 XZZ= -6.5530 YZZ= -0.0039 YYZ= -2.7128 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9044 YYYY= -450.9161 ZZZZ= -383.5174 XXXY= 0.0209 XXXZ= -15.5470 YYYX= 0.0000 YYYZ= -0.0035 ZZZX= 8.5309 ZZZY= 0.0108 XXYY= -233.9939 XXZZ= -209.4113 YYZZ= -136.5708 XXYZ= 0.0031 YYXZ= -4.0930 ZZXY= -0.0097 N-N= 6.751245176608D+02 E-N=-2.515413432282D+03 KE= 4.958031449094D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147647 29.026793 2 O -19.147616 29.026791 3 O -10.277441 15.889692 4 O -10.240726 15.887571 5 O -10.240546 15.896265 6 O -10.193961 15.895386 7 O -10.193932 15.886215 8 O -10.185449 15.874841 9 O -10.184622 15.888812 10 O -10.183850 15.882935 11 O -10.183655 15.889386 12 O -1.066388 2.259708 13 O -0.980037 2.722395 14 O -0.861544 1.371616 15 O -0.749162 1.541852 16 O -0.748105 1.508383 17 O -0.740325 1.544456 18 O -0.638065 1.724110 19 O -0.614192 1.554720 20 O -0.590736 1.503546 21 O -0.586749 1.470821 22 O -0.525120 0.984596 23 O -0.508001 1.065302 24 O -0.495011 1.515871 25 O -0.479250 1.456293 26 O -0.448407 1.108532 27 O -0.430756 1.554949 28 O -0.428825 1.401585 29 O -0.406583 1.371331 30 O -0.403533 1.311173 31 O -0.397142 1.177307 32 O -0.385162 1.203687 33 O -0.372628 1.539003 34 O -0.352643 1.601500 35 O -0.329319 2.134345 36 O -0.321986 1.646695 37 O -0.302638 1.509795 38 O -0.301917 1.546086 39 O -0.260837 1.626783 40 O -0.259826 2.131619 41 O -0.236961 1.768826 42 V 0.011871 1.423253 43 V 0.077400 0.945510 44 V 0.096165 1.104111 45 V 0.109620 1.075294 46 V 0.122976 1.951996 47 V 0.130573 1.239739 48 V 0.138340 1.342288 49 V 0.141293 1.025245 50 V 0.154937 1.156681 51 V 0.171059 1.323106 52 V 0.171089 1.599631 53 V 0.171824 1.354031 54 V 0.198248 2.053928 55 V 0.200770 1.223602 56 V 0.210027 1.422458 57 V 0.212921 1.702961 58 V 0.224694 1.706753 59 V 0.225748 1.205112 60 V 0.241476 1.600156 61 V 0.243913 1.643600 62 V 0.253031 1.648893 63 V 0.279765 1.702653 64 V 0.314232 2.572446 65 V 0.344481 1.867656 66 V 0.395216 2.122628 67 V 0.422580 2.116401 68 V 0.486205 1.664350 69 V 0.499948 1.951796 70 V 0.514792 1.787005 71 V 0.531333 1.878151 72 V 0.548074 2.567967 73 V 0.556623 2.002784 74 V 0.562634 2.261267 75 V 0.592803 2.311819 76 V 0.598842 2.406028 77 V 0.604359 2.359734 78 V 0.622748 2.207057 79 V 0.639543 2.525565 80 V 0.640691 2.276969 81 V 0.661559 2.342134 82 V 0.676350 2.523519 83 V 0.678800 2.649817 84 V 0.710301 2.396080 85 V 0.712884 2.251931 86 V 0.768159 2.260586 87 V 0.791180 2.058443 88 V 0.805298 2.667704 89 V 0.809777 2.235457 90 V 0.829228 2.504582 91 V 0.830135 2.669317 92 V 0.839650 2.730322 93 V 0.844200 2.728478 94 V 0.852905 2.491993 95 V 0.859835 2.571846 96 V 0.865683 2.696769 97 V 0.879998 2.626120 98 V 0.898067 2.562773 99 V 0.913440 2.659320 100 V 0.913683 2.391668 101 V 0.933525 2.691649 102 V 0.937535 2.786735 103 V 0.942140 2.781192 104 V 0.961605 2.412592 105 V 1.031066 2.556136 106 V 1.036619 2.761492 107 V 1.074074 2.327929 108 V 1.103355 2.818093 109 V 1.113303 3.133785 110 V 1.161675 2.395788 111 V 1.173642 2.571013 112 V 1.204090 2.572539 113 V 1.222009 2.318171 114 V 1.259492 2.509668 115 V 1.305549 2.580218 116 V 1.331851 2.540067 117 V 1.377090 2.968575 118 V 1.393687 2.869704 119 V 1.490068 2.675709 120 V 1.494298 2.633097 121 V 1.537416 2.718151 122 V 1.581849 2.733802 123 V 1.589780 2.703108 124 V 1.635930 2.843419 125 V 1.640499 2.938039 126 V 1.677460 2.901037 127 V 1.698023 2.990641 128 V 1.718237 3.021905 129 V 1.731190 2.966095 130 V 1.761459 3.076787 131 V 1.776077 3.023187 132 V 1.792755 3.070230 133 V 1.823284 3.323339 134 V 1.826958 3.009233 135 V 1.865768 3.321584 136 V 1.897101 3.230482 137 V 1.923836 3.305398 138 V 1.932197 3.385133 139 V 1.966442 3.813665 140 V 1.990878 3.477888 141 V 2.008993 3.688744 142 V 2.025367 3.448639 143 V 2.048547 3.456630 144 V 2.050638 3.711185 145 V 2.072576 3.502650 146 V 2.101502 3.515721 147 V 2.118445 3.565275 148 V 2.124814 3.541645 149 V 2.188140 3.443966 150 V 2.198815 3.723339 151 V 2.202662 3.986172 152 V 2.235998 3.746768 153 V 2.251539 3.643640 154 V 2.306415 3.762020 155 V 2.350914 3.728331 156 V 2.371602 3.810776 157 V 2.384948 3.778337 158 V 2.406297 3.738009 159 V 2.428237 3.969935 160 V 2.437736 3.882859 161 V 2.447205 3.882265 162 V 2.473004 3.927347 163 V 2.534528 3.958824 164 V 2.574829 4.025859 165 V 2.608688 4.255720 166 V 2.661663 4.187763 167 V 2.666894 4.142296 168 V 2.697095 4.223652 169 V 2.697305 4.170539 170 V 2.731037 4.242044 171 V 2.774343 4.458631 172 V 2.786570 4.314682 173 V 2.823441 4.367588 174 V 2.871913 4.586319 175 V 2.895184 4.661763 176 V 2.913239 4.624108 177 V 2.998325 4.599589 178 V 3.151988 5.081212 179 V 3.997384 10.765726 180 V 4.170974 10.159023 181 V 4.184418 10.552311 182 V 4.264419 10.282823 183 V 4.281463 10.292212 184 V 4.416716 10.680631 185 V 4.428285 10.553248 186 V 4.557110 10.557194 187 V 4.564981 10.641516 188 V 4.709395 11.102855 189 V 5.028434 12.111700 Total kinetic energy from orbitals= 4.958031449094D+02 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 -0.002629503 -0.001793943 -0.004868207 2 6 -0.002745292 0.001804090 -0.004829617 3 6 0.012718339 -0.007446838 0.002815209 4 1 -0.006808356 0.006242733 0.006229106 5 6 0.012811678 0.007490008 0.002957337 6 1 -0.006803720 -0.006191263 0.006201263 7 1 0.000236462 -0.008656584 -0.001021513 8 1 0.000186990 0.008620067 -0.001004548 9 6 0.003448969 0.007560330 0.007569931 10 1 -0.005313116 -0.001223287 -0.002950535 11 1 0.003983505 -0.000767408 -0.004258528 12 6 0.003354231 -0.007542576 0.007599318 13 1 -0.005265245 0.001213804 -0.002944973 14 1 0.004010897 0.000756471 -0.004270000 15 8 0.003149413 0.013061982 0.004465705 16 8 0.003138129 -0.013129568 0.004372084 17 6 0.004542459 0.001192383 0.002514859 18 1 -0.006962595 0.000402195 -0.003518426 19 6 0.004528225 -0.001177486 0.002538491 20 1 -0.006934067 -0.000430837 -0.003529032 21 6 -0.018762105 -0.000011222 -0.023552252 22 1 -0.001413394 0.000013362 0.009577132 23 1 0.007528099 0.000013588 -0.000092803 ------------------------------------------------------------------- Cartesian Forces: Max 0.023552252 RMS 0.006545384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013086410 RMS 0.003037846 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01887 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06856 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15987 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24144 Eigenvalues --- 0.25431 0.25784 0.27139 0.27711 0.27808 Eigenvalues --- 0.29935 0.32904 0.32910 0.32945 0.32954 Eigenvalues --- 0.33153 0.33159 0.33284 0.33290 0.33734 Eigenvalues --- 0.33767 0.36132 0.36209 0.36213 0.36261 Eigenvalues --- 0.39145 0.39356 0.50956 RFO step: Lambda=-7.82526762D-03 EMin= 3.62571360D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377594 RMS(Int)= 0.00060494 Iteration 2 RMS(Cart)= 0.00054599 RMS(Int)= 0.00029641 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93647 -0.00197 0.00000 -0.00717 -0.00705 2.92941 R2 2.09210 -0.00861 0.00000 -0.02556 -0.02556 2.06654 R3 2.93042 -0.00018 0.00000 0.00118 0.00110 2.93152 R4 2.86809 0.00119 0.00000 0.00198 0.00194 2.87002 R5 2.93624 -0.00194 0.00000 -0.00705 -0.00693 2.92930 R6 2.09221 -0.00865 0.00000 -0.02567 -0.02567 2.06653 R7 2.93051 -0.00018 0.00000 0.00114 0.00106 2.93157 R8 2.86813 0.00118 0.00000 0.00199 0.00194 2.87007 R9 2.09148 -0.00847 0.00000 -0.02510 -0.02510 2.06638 R10 2.94318 -0.00461 0.00000 -0.01535 -0.01517 2.92801 R11 2.72821 -0.00482 0.00000 -0.01176 -0.01181 2.71641 R12 2.09132 -0.00842 0.00000 -0.02495 -0.02495 2.06636 R13 2.72872 -0.00489 0.00000 -0.01199 -0.01203 2.71668 R14 2.08784 -0.00611 0.00000 -0.01800 -0.01800 2.06984 R15 2.08546 -0.00561 0.00000 -0.01647 -0.01647 2.06899 R16 2.91803 0.00363 0.00000 0.01766 0.01742 2.93546 R17 2.08773 -0.00606 0.00000 -0.01787 -0.01787 2.06986 R18 2.08556 -0.00564 0.00000 -0.01655 -0.01655 2.06901 R19 2.71846 -0.01307 0.00000 -0.03314 -0.03300 2.68546 R20 2.71856 -0.01309 0.00000 -0.03321 -0.03307 2.68549 R21 2.03749 0.00605 0.00000 0.01636 0.01636 2.05385 R22 2.53596 -0.00444 0.00000 -0.01007 -0.01017 2.52579 R23 2.03756 0.00602 0.00000 0.01628 0.01628 2.05384 R24 2.07782 -0.00405 0.00000 -0.01175 -0.01175 2.06607 R25 2.07724 -0.00129 0.00000 -0.00375 -0.00375 2.07350 A1 1.92759 -0.00020 0.00000 -0.00991 -0.00995 1.91764 A2 1.90754 -0.00102 0.00000 -0.00733 -0.00736 1.90019 A3 1.84534 0.00091 0.00000 0.01531 0.01533 1.86066 A4 1.93142 -0.00012 0.00000 0.00319 0.00308 1.93450 A5 1.97491 -0.00103 0.00000 -0.01291 -0.01288 1.96204 A6 1.87382 0.00150 0.00000 0.01253 0.01256 1.88638 A7 1.92814 -0.00022 0.00000 -0.01028 -0.01031 1.91783 A8 1.90729 -0.00102 0.00000 -0.00735 -0.00737 1.89992 A9 1.84552 0.00092 0.00000 0.01531 0.01533 1.86085 A10 1.93111 -0.00010 0.00000 0.00340 0.00329 1.93440 A11 1.97471 -0.00102 0.00000 -0.01275 -0.01272 1.96198 A12 1.87385 0.00150 0.00000 0.01254 0.01257 1.88642 A13 1.95080 -0.00291 0.00000 -0.03692 -0.03832 1.91248 A14 1.91448 0.00028 0.00000 -0.00336 -0.00350 1.91098 A15 1.95122 0.00334 0.00000 0.03576 0.03566 1.98687 A16 1.99156 -0.00098 0.00000 -0.03045 -0.03157 1.95999 A17 1.81456 0.00221 0.00000 0.04221 0.04289 1.85745 A18 1.83643 -0.00157 0.00000 -0.00050 -0.00066 1.83577 A19 1.91457 0.00026 0.00000 -0.00343 -0.00358 1.91099 A20 1.95131 -0.00291 0.00000 -0.03704 -0.03845 1.91287 A21 1.95027 0.00338 0.00000 0.03627 0.03617 1.98644 A22 1.99151 -0.00098 0.00000 -0.03040 -0.03153 1.95998 A23 1.83644 -0.00157 0.00000 -0.00052 -0.00069 1.83576 A24 1.81487 0.00219 0.00000 0.04193 0.04260 1.85748 A25 1.90681 0.00013 0.00000 -0.00068 -0.00062 1.90620 A26 1.91168 -0.00083 0.00000 -0.01317 -0.01314 1.89854 A27 1.91982 -0.00144 0.00000 -0.01043 -0.01045 1.90937 A28 1.85910 -0.00024 0.00000 0.00182 0.00168 1.86079 A29 1.93611 0.00126 0.00000 0.01251 0.01241 1.94852 A30 1.92926 0.00113 0.00000 0.01001 0.00993 1.93919 A31 1.91979 -0.00144 0.00000 -0.01041 -0.01042 1.90937 A32 1.90703 0.00013 0.00000 -0.00071 -0.00064 1.90639 A33 1.91159 -0.00083 0.00000 -0.01319 -0.01315 1.89845 A34 1.93627 0.00125 0.00000 0.01240 0.01231 1.94858 A35 1.92910 0.00114 0.00000 0.01011 0.01003 1.93913 A36 1.85900 -0.00024 0.00000 0.00184 0.00170 1.86070 A37 1.91071 -0.00020 0.00000 -0.00800 -0.00774 1.90297 A38 1.91063 -0.00017 0.00000 -0.00793 -0.00767 1.90297 A39 2.07995 0.00512 0.00000 0.03295 0.03297 2.11292 A40 1.99986 -0.00019 0.00000 -0.00587 -0.00593 1.99393 A41 2.20327 -0.00493 0.00000 -0.02701 -0.02699 2.17628 A42 1.99984 -0.00018 0.00000 -0.00583 -0.00589 1.99396 A43 2.07993 0.00512 0.00000 0.03295 0.03297 2.11291 A44 2.20329 -0.00493 0.00000 -0.02705 -0.02703 2.17627 A45 1.87072 0.00350 0.00000 0.01806 0.01780 1.88853 A46 1.87323 0.00161 0.00000 0.02243 0.02173 1.89496 A47 1.91201 0.00110 0.00000 0.00978 0.00963 1.92164 A48 1.87356 0.00159 0.00000 0.02227 0.02157 1.89513 A49 1.91197 0.00107 0.00000 0.00959 0.00944 1.92141 A50 2.01664 -0.00805 0.00000 -0.07565 -0.07558 1.94106 D1 0.89213 0.00200 0.00000 0.05863 0.05808 0.95020 D2 3.11911 -0.00129 0.00000 -0.01214 -0.01206 3.10705 D3 -1.13387 -0.00104 0.00000 0.00650 0.00665 -1.12721 D4 3.02091 0.00106 0.00000 0.05140 0.05084 3.07175 D5 -1.03529 -0.00223 0.00000 -0.01938 -0.01930 -1.05459 D6 0.99491 -0.00199 0.00000 -0.00074 -0.00059 0.99433 D7 -1.25023 0.00279 0.00000 0.07042 0.06992 -1.18031 D8 0.97675 -0.00050 0.00000 -0.00036 -0.00022 0.97653 D9 3.00696 -0.00025 0.00000 0.01828 0.01850 3.02546 D10 1.03855 0.00120 0.00000 0.01531 0.01523 1.05378 D11 -1.09091 0.00048 0.00000 0.00702 0.00704 -1.08387 D12 -3.12111 0.00115 0.00000 0.01267 0.01272 -3.10839 D13 -3.11816 0.00020 0.00000 0.00014 -0.00001 -3.11816 D14 1.03556 -0.00052 0.00000 -0.00814 -0.00819 1.02737 D15 -0.99464 0.00016 0.00000 -0.00250 -0.00251 -0.99715 D16 -0.95514 -0.00015 0.00000 -0.00553 -0.00567 -0.96081 D17 -3.08461 -0.00087 0.00000 -0.01382 -0.01385 -3.09846 D18 1.16838 -0.00019 0.00000 -0.00817 -0.00817 1.16021 D19 2.12534 0.00020 0.00000 -0.00136 -0.00158 2.12376 D20 -1.03113 0.00088 0.00000 0.00303 0.00279 -1.02834 D21 0.01342 0.00044 0.00000 0.00821 0.00811 0.02153 D22 3.14013 0.00111 0.00000 0.01260 0.01249 -3.13057 D23 -2.12283 0.00019 0.00000 0.00363 0.00373 -2.11910 D24 1.00388 0.00086 0.00000 0.00802 0.00811 1.01199 D25 -3.11883 0.00130 0.00000 0.01237 0.01230 -3.10653 D26 -0.89145 -0.00199 0.00000 -0.05854 -0.05798 -0.94943 D27 1.13465 0.00105 0.00000 -0.00648 -0.00664 1.12801 D28 1.03577 0.00224 0.00000 0.01960 0.01951 1.05529 D29 -3.02004 -0.00105 0.00000 -0.05132 -0.05076 -3.07080 D30 -0.99394 0.00200 0.00000 0.00074 0.00058 -0.99335 D31 -0.97629 0.00051 0.00000 0.00057 0.00043 -0.97586 D32 1.25109 -0.00278 0.00000 -0.07035 -0.06985 1.18124 D33 -3.00600 0.00026 0.00000 -0.01829 -0.01850 -3.02450 D34 1.09019 -0.00048 0.00000 -0.00679 -0.00681 1.08337 D35 3.12043 -0.00116 0.00000 -0.01244 -0.01249 3.10794 D36 -1.03896 -0.00120 0.00000 -0.01521 -0.01513 -1.05409 D37 -1.03661 0.00054 0.00000 0.00870 0.00875 -1.02786 D38 0.99364 -0.00014 0.00000 0.00305 0.00307 0.99671 D39 3.11743 -0.00018 0.00000 0.00028 0.00043 3.11786 D40 3.08398 0.00087 0.00000 0.01405 0.01408 3.09807 D41 -1.16895 0.00019 0.00000 0.00840 0.00840 -1.16055 D42 0.95484 0.00015 0.00000 0.00563 0.00576 0.96060 D43 1.03098 -0.00087 0.00000 -0.00290 -0.00266 1.02832 D44 -2.12594 -0.00019 0.00000 0.00163 0.00185 -2.12409 D45 -3.13960 -0.00112 0.00000 -0.01284 -0.01272 3.13086 D46 -0.01334 -0.00045 0.00000 -0.00831 -0.00821 -0.02155 D47 -1.00385 -0.00085 0.00000 -0.00789 -0.00797 -1.01182 D48 2.12241 -0.00017 0.00000 -0.00336 -0.00346 2.11895 D49 -0.00031 -0.00001 0.00000 -0.00015 -0.00014 -0.00045 D50 -2.20506 0.00443 0.00000 0.07584 0.07552 -2.12955 D51 2.10005 0.00323 0.00000 0.04072 0.04056 2.14062 D52 2.20374 -0.00444 0.00000 -0.07591 -0.07558 2.12815 D53 -0.00102 0.00000 0.00000 0.00008 0.00008 -0.00094 D54 -1.97909 -0.00120 0.00000 -0.03505 -0.03488 -2.01397 D55 -2.10174 -0.00322 0.00000 -0.04046 -0.04030 -2.14203 D56 1.97669 0.00122 0.00000 0.03553 0.03536 2.01206 D57 -0.00138 0.00002 0.00000 0.00041 0.00041 -0.00097 D58 -1.88004 -0.00146 0.00000 -0.01837 -0.01843 -1.89847 D59 2.29587 -0.00109 0.00000 -0.01883 -0.01965 2.27621 D60 0.19700 -0.00029 0.00000 -0.00366 -0.00353 0.19348 D61 1.88194 0.00142 0.00000 0.01783 0.01790 1.89983 D62 -0.19471 0.00026 0.00000 0.00297 0.00284 -0.19188 D63 -2.29367 0.00106 0.00000 0.01821 0.01905 -2.27461 D64 0.00020 0.00000 0.00000 -0.00010 -0.00010 0.00010 D65 2.11221 0.00002 0.00000 0.00021 0.00014 2.11235 D66 -2.11285 0.00124 0.00000 0.01665 0.01668 -2.09617 D67 -2.11145 -0.00003 0.00000 -0.00050 -0.00042 -2.11187 D68 0.00056 0.00000 0.00000 -0.00019 -0.00019 0.00038 D69 2.05868 0.00121 0.00000 0.01625 0.01636 2.07504 D70 2.11348 -0.00124 0.00000 -0.01691 -0.01695 2.09653 D71 -2.05769 -0.00121 0.00000 -0.01660 -0.01671 -2.07441 D72 0.00043 0.00000 0.00000 -0.00017 -0.00016 0.00026 D73 -0.32240 -0.00046 0.00000 0.00159 0.00142 -0.32098 D74 -2.33042 -0.00479 0.00000 -0.04389 -0.04433 -2.37475 D75 1.75073 0.00343 0.00000 0.02879 0.02892 1.77965 D76 0.32142 0.00047 0.00000 -0.00129 -0.00111 0.32031 D77 2.32922 0.00482 0.00000 0.04431 0.04475 2.37397 D78 -1.75173 -0.00344 0.00000 -0.02861 -0.02873 -1.78047 D79 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D80 -3.12494 -0.00084 0.00000 -0.00566 -0.00545 -3.13039 D81 3.12554 0.00083 0.00000 0.00524 0.00504 3.13058 D82 0.00054 -0.00001 0.00000 -0.00029 -0.00029 0.00025 Item Value Threshold Converged? Maximum Force 0.013086 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.132715 0.001800 NO RMS Displacement 0.023816 0.001200 NO Predicted change in Energy=-4.215228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793644 -1.292018 -0.024256 2 6 0 -0.794105 1.291873 -0.026799 3 6 0 0.431660 -0.775318 -0.820940 4 1 0 0.413002 -1.190995 -1.832160 5 6 0 0.431568 0.774116 -0.822114 6 1 0 0.413816 1.188248 -1.833975 7 1 0 -0.820252 2.384792 -0.053674 8 1 0 -0.819217 -2.385000 -0.049127 9 6 0 -0.697569 0.778049 1.433770 10 1 0 0.207680 1.182575 1.899170 11 1 0 -1.545423 1.172784 2.003022 12 6 0 -0.697381 -0.775328 1.435288 13 1 0 0.207780 -1.178781 1.901812 14 1 0 -1.545319 -1.169095 2.005108 15 8 0 1.696282 -1.151260 -0.250243 16 8 0 1.695727 1.151091 -0.250706 17 6 0 -2.021880 -0.669245 -0.664720 18 1 0 -2.818782 -1.288378 -1.068279 19 6 0 -2.022099 0.667344 -0.666082 20 1 0 -2.819314 1.285378 -1.070703 21 6 0 2.312409 0.000166 0.310182 22 1 0 3.369463 0.000256 0.030928 23 1 0 2.189792 0.000499 1.400558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583892 0.000000 3 C 1.550178 2.531094 0.000000 4 H 2.175940 3.298646 1.093481 0.000000 5 C 2.531133 1.550121 1.549435 2.209569 0.000000 6 H 3.299206 2.176166 2.209559 2.379243 1.093473 7 H 3.677024 1.093562 3.484577 4.179734 2.179870 8 H 1.093564 3.677026 2.179785 2.474514 3.484535 9 C 2.533821 1.551320 2.961726 3.972001 2.522693 10 H 3.290263 2.173678 3.358945 4.427055 2.760861 11 H 3.278762 2.167680 3.959637 4.912382 3.471142 12 C 1.551291 2.533845 2.522954 3.475909 2.961615 13 H 2.173801 3.290508 2.761572 3.739627 3.359116 14 H 2.167589 3.278616 3.471318 4.308146 3.959461 15 O 2.504119 3.495833 1.437461 2.037363 2.373522 16 O 3.495287 2.503841 2.373623 3.103506 1.437608 17 C 1.518750 2.400074 2.460795 2.750234 2.850872 18 H 2.278417 3.441176 3.299967 3.322262 3.857364 19 C 2.400029 1.518778 2.850647 3.277632 2.460941 20 H 3.441128 2.278431 3.857160 4.142475 3.300215 21 C 3.380704 3.381197 2.327667 3.101007 2.327801 22 H 4.359413 4.359691 3.155611 3.691997 3.155593 23 H 3.549872 3.550864 2.937341 3.876481 2.937704 6 7 8 9 10 6 H 0.000000 7 H 2.474695 0.000000 8 H 4.180210 4.769795 0.000000 9 C 3.475859 2.192981 3.495520 0.000000 10 H 3.738836 2.513080 4.192609 1.095315 0.000000 11 H 4.308295 2.494962 4.170914 1.094861 1.756203 12 C 3.972212 3.495492 2.193029 1.553377 2.206288 13 H 4.427344 4.192830 2.513136 2.206332 2.361358 14 H 4.912619 4.170661 2.495101 2.199198 2.935060 15 O 3.102615 4.344565 2.808967 3.505517 3.504668 16 O 2.037503 2.809091 4.343906 2.950337 2.614812 17 C 3.278727 3.338327 2.183843 2.872650 3.869587 18 H 4.143629 4.302990 2.497902 3.876843 4.906204 19 C 2.751181 2.183828 3.338318 2.485158 3.437716 20 H 3.323424 2.497861 4.302986 3.321381 4.241864 21 C 3.100581 3.953782 3.952873 3.305679 2.890131 22 H 3.691211 4.821502 4.820882 4.371919 3.858118 23 H 3.876473 4.106094 4.104428 2.990408 2.361077 11 12 13 14 15 11 H 0.000000 12 C 2.199236 0.000000 13 H 2.934931 1.095324 0.000000 14 H 2.341880 1.094872 1.756166 0.000000 15 O 4.581161 2.951603 2.616818 3.949038 0.000000 16 O 3.947761 3.504373 3.503658 4.579993 2.302351 17 C 3.276726 2.485072 3.437745 2.757705 3.772115 18 H 4.136624 3.321357 4.241878 3.328911 4.590620 19 C 2.758044 2.872618 3.869705 3.276443 4.160120 20 H 3.329154 3.876739 4.906243 4.136196 5.196245 21 C 4.373054 3.305464 2.890098 4.372872 1.421082 22 H 5.424028 4.371839 3.858312 5.424007 2.050508 23 H 3.960940 2.989796 2.360154 3.960364 2.072498 16 17 18 19 20 16 O 0.000000 17 C 4.160004 0.000000 18 H 5.196175 1.086848 0.000000 19 C 3.772105 1.336590 2.149725 0.000000 20 H 4.590863 2.149715 2.573757 1.086847 0.000000 21 C 1.421098 4.492728 5.467141 4.492903 5.467467 22 H 2.050641 5.477110 6.415857 5.477205 6.416081 23 H 2.072349 4.738366 5.730810 4.738745 5.731421 21 22 23 21 C 0.000000 22 H 1.093319 0.000000 23 H 1.097248 1.807625 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 0.799298 1.291999 -0.027318 2 6 0 0.799745 -1.291892 -0.029861 3 6 0 -0.426009 0.775306 -0.824002 4 1 0 -0.407348 1.190982 -1.835222 5 6 0 -0.425926 -0.774128 -0.825176 6 1 0 -0.408176 -1.188261 -1.837037 7 1 0 0.825886 -2.384812 -0.056736 8 1 0 0.824877 2.384981 -0.052189 9 6 0 0.703212 -0.778068 1.430708 10 1 0 -0.202039 -1.182589 1.896108 11 1 0 1.551063 -1.172808 1.999961 12 6 0 0.703032 0.775309 1.432226 13 1 0 -0.202127 1.178767 1.898750 14 1 0 1.550972 1.169071 2.002046 15 8 0 -1.690628 1.151254 -0.253305 16 8 0 -1.690087 -1.151097 -0.253768 17 6 0 2.027531 0.669219 -0.667781 18 1 0 2.824437 1.288347 -1.071341 19 6 0 2.027742 -0.667370 -0.669144 20 1 0 2.824954 -1.285409 -1.073765 21 6 0 -2.306762 -0.000169 0.307121 22 1 0 -3.363816 -0.000253 0.027867 23 1 0 -2.184145 -0.000503 1.397496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131881 1.1749815 1.0760849 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 675.8609699283 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\exo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000141 0.000013 Ang= -0.02 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) = -500.584501425 A.U. after 11 cycles NFock= 11 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 -0.000809103 -0.000360363 -0.001064693 2 6 -0.000846334 0.000348914 -0.001049433 3 6 0.004550861 -0.002793255 0.001407617 4 1 -0.000653755 0.000474264 -0.000638117 5 6 0.004610464 0.002808644 0.001446258 6 1 -0.000669457 -0.000464457 -0.000639812 7 1 0.000147547 0.000327673 0.000204602 8 1 0.000137106 -0.000327386 0.000214022 9 6 -0.000467429 0.000847436 0.001461381 10 1 0.000179599 -0.000445041 -0.000569231 11 1 -0.000099917 -0.000524460 0.000123978 12 6 -0.000482297 -0.000844298 0.001473928 13 1 0.000184269 0.000446226 -0.000579386 14 1 -0.000092976 0.000523585 0.000124533 15 8 -0.002372594 0.005035454 0.000446232 16 8 -0.002399844 -0.005058029 0.000388678 17 6 0.002334393 -0.003882956 0.000504969 18 1 -0.000595789 0.000884822 -0.000149950 19 6 0.002332996 0.003888507 0.000514370 20 1 -0.000590481 -0.000883929 -0.000157337 21 6 -0.008428902 0.000002346 -0.007932506 22 1 0.002138407 0.000004327 0.001957550 23 1 0.001893237 -0.000008025 0.002512347 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428902 RMS 0.002202931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005129006 RMS 0.000930955 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6670D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06941 Eigenvalues --- 0.07475 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08832 0.09160 0.10046 0.10241 Eigenvalues --- 0.11750 0.12067 0.12162 0.15548 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23704 0.24186 Eigenvalues --- 0.25247 0.25774 0.27134 0.27759 0.27795 Eigenvalues --- 0.29959 0.32058 0.32907 0.32929 0.32950 Eigenvalues --- 0.33109 0.33156 0.33249 0.33287 0.33734 Eigenvalues --- 0.34359 0.35008 0.36128 0.36211 0.36262 Eigenvalues --- 0.39357 0.39445 0.51666 RFO step: Lambda=-5.92083133D-04 EMin= 3.65417390D-03 Quartic linear search produced a step of 0.10671. Iteration 1 RMS(Cart)= 0.00891910 RMS(Int)= 0.00009033 Iteration 2 RMS(Cart)= 0.00007445 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92941 -0.00014 -0.00075 -0.00007 -0.00081 2.92860 R2 2.06654 0.00032 -0.00273 0.00188 -0.00085 2.06569 R3 2.93152 0.00116 0.00012 0.00437 0.00448 2.93599 R4 2.87002 -0.00170 0.00021 -0.00623 -0.00602 2.86400 R5 2.92930 -0.00013 -0.00074 -0.00001 -0.00074 2.92857 R6 2.06653 0.00032 -0.00274 0.00188 -0.00086 2.06568 R7 2.93157 0.00116 0.00011 0.00436 0.00446 2.93603 R8 2.87007 -0.00171 0.00021 -0.00629 -0.00608 2.86399 R9 2.06638 0.00042 -0.00268 0.00221 -0.00047 2.06591 R10 2.92801 0.00059 -0.00162 0.00647 0.00484 2.93285 R11 2.71641 -0.00508 -0.00126 -0.01351 -0.01478 2.70163 R12 2.06636 0.00043 -0.00266 0.00222 -0.00044 2.06592 R13 2.71668 -0.00513 -0.00128 -0.01366 -0.01495 2.70173 R14 2.06984 -0.00026 -0.00192 -0.00029 -0.00221 2.06764 R15 2.06899 -0.00005 -0.00176 0.00036 -0.00139 2.06759 R16 2.93546 0.00055 0.00186 0.00089 0.00271 2.93817 R17 2.06986 -0.00026 -0.00191 -0.00030 -0.00220 2.06766 R18 2.06901 -0.00005 -0.00177 0.00035 -0.00141 2.06760 R19 2.68546 -0.00402 -0.00352 -0.01164 -0.01512 2.67033 R20 2.68549 -0.00401 -0.00353 -0.01163 -0.01512 2.67037 R21 2.05385 -0.00001 0.00175 -0.00055 0.00120 2.05504 R22 2.52579 0.00265 -0.00109 0.00541 0.00432 2.53011 R23 2.05384 -0.00001 0.00174 -0.00054 0.00119 2.05504 R24 2.06607 0.00157 -0.00125 0.00551 0.00425 2.07033 R25 2.07350 0.00228 -0.00040 0.00759 0.00719 2.08069 A1 1.91764 0.00024 -0.00106 0.00244 0.00137 1.91902 A2 1.90019 0.00007 -0.00078 0.00004 -0.00074 1.89945 A3 1.86066 -0.00064 0.00164 -0.00651 -0.00488 1.85578 A4 1.93450 -0.00007 0.00033 -0.00013 0.00017 1.93468 A5 1.96204 0.00033 -0.00137 0.00445 0.00308 1.96512 A6 1.88638 0.00004 0.00134 -0.00064 0.00070 1.88707 A7 1.91783 0.00023 -0.00110 0.00233 0.00123 1.91906 A8 1.89992 0.00007 -0.00079 0.00017 -0.00061 1.89931 A9 1.86085 -0.00064 0.00164 -0.00659 -0.00496 1.85589 A10 1.93440 -0.00006 0.00035 -0.00006 0.00026 1.93467 A11 1.96198 0.00033 -0.00136 0.00447 0.00311 1.96510 A12 1.88642 0.00004 0.00134 -0.00067 0.00067 1.88709 A13 1.91248 0.00003 -0.00409 0.00258 -0.00167 1.91081 A14 1.91098 0.00026 -0.00037 0.00168 0.00129 1.91227 A15 1.98687 -0.00027 0.00381 -0.00720 -0.00339 1.98348 A16 1.95999 -0.00020 -0.00337 -0.00304 -0.00652 1.95346 A17 1.85745 0.00068 0.00458 0.00821 0.01287 1.87032 A18 1.83577 -0.00052 -0.00007 -0.00254 -0.00265 1.83312 A19 1.91099 0.00026 -0.00038 0.00170 0.00130 1.91229 A20 1.91287 0.00002 -0.00410 0.00241 -0.00186 1.91100 A21 1.98644 -0.00027 0.00386 -0.00705 -0.00319 1.98325 A22 1.95998 -0.00020 -0.00336 -0.00304 -0.00651 1.95347 A23 1.83576 -0.00053 -0.00007 -0.00254 -0.00265 1.83310 A24 1.85748 0.00068 0.00455 0.00821 0.01285 1.87032 A25 1.90620 -0.00025 -0.00007 -0.00449 -0.00455 1.90165 A26 1.89854 0.00036 -0.00140 0.00607 0.00467 1.90322 A27 1.90937 0.00011 -0.00111 0.00216 0.00104 1.91041 A28 1.86079 0.00028 0.00018 0.00471 0.00488 1.86566 A29 1.94852 -0.00018 0.00132 -0.00535 -0.00405 1.94448 A30 1.93919 -0.00030 0.00106 -0.00286 -0.00182 1.93737 A31 1.90937 0.00011 -0.00111 0.00216 0.00105 1.91042 A32 1.90639 -0.00026 -0.00007 -0.00458 -0.00465 1.90174 A33 1.89845 0.00036 -0.00140 0.00613 0.00474 1.90318 A34 1.94858 -0.00018 0.00131 -0.00539 -0.00410 1.94447 A35 1.93913 -0.00030 0.00107 -0.00281 -0.00175 1.93738 A36 1.86070 0.00028 0.00018 0.00473 0.00490 1.86561 A37 1.90297 -0.00003 -0.00083 -0.00118 -0.00197 1.90100 A38 1.90297 -0.00002 -0.00082 -0.00116 -0.00195 1.90102 A39 2.11292 0.00103 0.00352 0.00499 0.00850 2.12143 A40 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99626 A41 2.17628 -0.00116 -0.00288 -0.00803 -0.01091 2.16537 A42 1.99396 0.00013 -0.00063 0.00294 0.00231 1.99626 A43 2.11291 0.00103 0.00352 0.00499 0.00851 2.12142 A44 2.17627 -0.00116 -0.00288 -0.00800 -0.01089 2.16538 A45 1.88853 0.00106 0.00190 0.00311 0.00494 1.89347 A46 1.89496 0.00030 0.00232 0.00479 0.00696 1.90193 A47 1.92164 0.00034 0.00103 0.00507 0.00604 1.92768 A48 1.89513 0.00030 0.00230 0.00475 0.00691 1.90204 A49 1.92141 0.00035 0.00101 0.00521 0.00616 1.92757 A50 1.94106 -0.00226 -0.00807 -0.02229 -0.03034 1.91072 D1 0.95020 0.00028 0.00620 0.00313 0.00927 0.95948 D2 3.10705 0.00023 -0.00129 0.00214 0.00087 3.10792 D3 -1.12721 -0.00043 0.00071 -0.00443 -0.00372 -1.13093 D4 3.07175 0.00040 0.00543 0.00452 0.00987 3.08162 D5 -1.05459 0.00034 -0.00206 0.00353 0.00148 -1.05312 D6 0.99433 -0.00031 -0.00006 -0.00305 -0.00311 0.99122 D7 -1.18031 0.00014 0.00746 0.00034 0.00775 -1.17256 D8 0.97653 0.00008 -0.00002 -0.00065 -0.00065 0.97588 D9 3.02546 -0.00057 0.00197 -0.00723 -0.00524 3.02022 D10 1.05378 -0.00043 0.00163 -0.00329 -0.00168 1.05211 D11 -1.08387 -0.00012 0.00075 0.00494 0.00568 -1.07819 D12 -3.10839 -0.00051 0.00136 -0.00159 -0.00022 -3.10861 D13 -3.11816 -0.00013 0.00000 -0.00032 -0.00034 -3.11850 D14 1.02737 0.00018 -0.00087 0.00790 0.00702 1.03439 D15 -0.99715 -0.00021 -0.00027 0.00138 0.00111 -0.99604 D16 -0.96081 0.00027 -0.00060 0.00471 0.00410 -0.95671 D17 -3.09846 0.00058 -0.00148 0.01294 0.01146 -3.08700 D18 1.16021 0.00019 -0.00087 0.00642 0.00555 1.16576 D19 2.12376 0.00012 -0.00017 0.00562 0.00544 2.12920 D20 -1.02834 -0.00004 0.00030 -0.00068 -0.00042 -1.02875 D21 0.02153 0.00006 0.00087 0.00427 0.00514 0.02667 D22 -3.13057 -0.00010 0.00133 -0.00203 -0.00072 -3.13129 D23 -2.11910 -0.00010 0.00040 0.00198 0.00241 -2.11668 D24 1.01199 -0.00027 0.00087 -0.00432 -0.00345 1.00854 D25 -3.10653 -0.00022 0.00131 -0.00238 -0.00108 -3.10761 D26 -0.94943 -0.00028 -0.00619 -0.00346 -0.00959 -0.95902 D27 1.12801 0.00043 -0.00071 0.00409 0.00337 1.13139 D28 1.05529 -0.00034 0.00208 -0.00386 -0.00179 1.05350 D29 -3.07080 -0.00040 -0.00542 -0.00495 -0.01029 -3.08109 D30 -0.99335 0.00031 0.00006 0.00261 0.00267 -0.99069 D31 -0.97586 -0.00008 0.00005 0.00033 0.00035 -0.97550 D32 1.18124 -0.00014 -0.00745 -0.00075 -0.00815 1.17309 D33 -3.02450 0.00057 -0.00197 0.00680 0.00481 -3.01969 D34 1.08337 0.00012 -0.00073 -0.00461 -0.00533 1.07804 D35 3.10794 0.00051 -0.00133 0.00191 0.00056 3.10851 D36 -1.05409 0.00043 -0.00161 0.00350 0.00189 -1.05220 D37 -1.02786 -0.00018 0.00093 -0.00757 -0.00663 -1.03449 D38 0.99671 0.00022 0.00033 -0.00106 -0.00073 0.99597 D39 3.11786 0.00014 0.00005 0.00054 0.00060 3.11845 D40 3.09807 -0.00058 0.00150 -0.01266 -0.01115 3.08692 D41 -1.16055 -0.00019 0.00090 -0.00614 -0.00525 -1.16580 D42 0.96060 -0.00027 0.00062 -0.00455 -0.00392 0.95668 D43 1.02832 0.00004 -0.00028 0.00066 0.00041 1.02873 D44 -2.12409 -0.00012 0.00020 -0.00542 -0.00521 -2.12931 D45 3.13086 0.00010 -0.00136 0.00185 0.00051 3.13138 D46 -0.02155 -0.00006 -0.00088 -0.00423 -0.00511 -0.02666 D47 -1.01182 0.00027 -0.00085 0.00421 0.00335 -1.00847 D48 2.11895 0.00010 -0.00037 -0.00187 -0.00227 2.11668 D49 -0.00045 0.00000 -0.00002 0.00020 0.00019 -0.00026 D50 -2.12955 -0.00008 0.00806 -0.00201 0.00601 -2.12354 D51 2.14062 -0.00049 0.00433 -0.00879 -0.00448 2.13613 D52 2.12815 0.00008 -0.00807 0.00262 -0.00540 2.12275 D53 -0.00094 0.00001 0.00001 0.00041 0.00042 -0.00053 D54 -2.01397 -0.00041 -0.00372 -0.00638 -0.01008 -2.02404 D55 -2.14203 0.00049 -0.00430 0.00939 0.00511 -2.13692 D56 2.01206 0.00041 0.00377 0.00718 0.01093 2.02299 D57 -0.00097 0.00000 0.00004 0.00039 0.00044 -0.00053 D58 -1.89847 0.00016 -0.00197 0.00999 0.00799 -1.89048 D59 2.27621 -0.00018 -0.00210 0.00546 0.00325 2.27947 D60 0.19348 -0.00002 -0.00038 0.00629 0.00591 0.19938 D61 1.89983 -0.00016 0.00191 -0.01053 -0.00859 1.89124 D62 -0.19188 0.00002 0.00030 -0.00694 -0.00663 -0.19851 D63 -2.27461 0.00017 0.00203 -0.00613 -0.00398 -2.27859 D64 0.00010 0.00000 -0.00001 -0.00008 -0.00009 0.00001 D65 2.11235 -0.00036 0.00001 -0.00789 -0.00787 2.10447 D66 -2.09617 -0.00033 0.00178 -0.00735 -0.00556 -2.10173 D67 -2.11187 0.00036 -0.00004 0.00757 0.00753 -2.10434 D68 0.00038 0.00000 -0.00002 -0.00023 -0.00025 0.00012 D69 2.07504 0.00003 0.00175 0.00031 0.00207 2.07711 D70 2.09653 0.00033 -0.00181 0.00707 0.00525 2.10179 D71 -2.07441 -0.00003 -0.00178 -0.00074 -0.00253 -2.07693 D72 0.00026 0.00000 -0.00002 -0.00020 -0.00021 0.00005 D73 -0.32098 -0.00026 0.00015 -0.01206 -0.01196 -0.33294 D74 -2.37475 -0.00136 -0.00473 -0.02205 -0.02687 -2.40162 D75 1.77965 0.00103 0.00309 -0.00077 0.00236 1.78201 D76 0.32031 0.00026 -0.00012 0.01234 0.01227 0.33258 D77 2.37397 0.00137 0.00478 0.02235 0.02722 2.40118 D78 -1.78047 -0.00101 -0.00307 0.00113 -0.00198 -1.78244 D79 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D80 -3.13039 0.00015 -0.00058 0.00628 0.00568 -3.12472 D81 3.13058 -0.00016 0.00054 -0.00643 -0.00586 3.12471 D82 0.00025 0.00000 -0.00003 -0.00019 -0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.005129 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059440 0.001800 NO RMS Displacement 0.008934 0.001200 NO Predicted change in Energy=-3.412962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790615 -1.295067 -0.025578 2 6 0 -0.790989 1.294889 -0.028017 3 6 0 0.431945 -0.776659 -0.824530 4 1 0 0.405238 -1.185692 -1.838007 5 6 0 0.431832 0.775339 -0.825790 6 1 0 0.405600 1.182727 -1.839950 7 1 0 -0.816521 2.387393 -0.053976 8 1 0 -0.815794 -2.387631 -0.049507 9 6 0 -0.691746 0.778696 1.434043 10 1 0 0.218312 1.178662 1.891183 11 1 0 -1.535555 1.171275 2.009347 12 6 0 -0.691531 -0.776115 1.435494 13 1 0 0.218592 -1.174976 1.893498 14 1 0 -1.535260 -1.167857 2.011487 15 8 0 1.689104 -1.146845 -0.253226 16 8 0 1.688686 1.146629 -0.254400 17 6 0 -2.014033 -0.670303 -0.665778 18 1 0 -2.819193 -1.279957 -1.069084 19 6 0 -2.014209 0.668570 -0.667064 20 1 0 -2.819541 1.277239 -1.071505 21 6 0 2.291774 0.000279 0.310411 22 1 0 3.358898 0.000271 0.062382 23 1 0 2.169203 0.000884 1.404623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589957 0.000000 3 C 1.549750 2.534031 0.000000 4 H 2.174149 3.295498 1.093232 0.000000 5 C 2.534028 1.549731 1.551998 2.207019 0.000000 6 H 3.295806 2.174283 2.207026 2.368420 1.093240 7 H 3.682660 1.093110 3.487641 4.176409 2.180092 8 H 1.093116 3.682666 2.180079 2.476754 3.487630 9 C 2.537865 1.553680 2.963606 3.970957 2.523744 10 H 3.288045 2.171526 3.353210 4.419498 2.755032 11 H 3.283092 2.172673 3.961863 4.911629 3.473526 12 C 1.553660 2.537876 2.523867 3.476559 2.963504 13 H 2.171584 3.288117 2.755332 3.736185 3.353167 14 H 2.172628 3.283083 3.473604 4.310969 3.961768 15 O 2.494554 3.487642 1.429641 2.039939 2.367140 16 O 3.487287 2.494398 2.367168 3.097543 1.429694 17 C 1.515564 2.400949 2.453430 2.737264 2.845653 18 H 2.281285 3.439079 3.298941 3.316185 3.853907 19 C 2.400949 1.515561 2.845550 3.265443 2.453510 20 H 3.439078 2.281272 3.853785 4.129498 3.299047 21 C 3.360347 3.360652 2.313155 3.095359 2.313235 22 H 4.347884 4.348077 3.155516 3.707033 3.155518 23 H 3.533480 3.534069 2.931170 3.877393 2.931378 6 7 8 9 10 6 H 0.000000 7 H 2.476793 0.000000 8 H 4.176715 4.775025 0.000000 9 C 3.476555 2.194920 3.498847 0.000000 10 H 3.735833 2.513077 4.189761 1.094146 0.000000 11 H 4.311067 2.500651 4.174056 1.094124 1.757858 12 C 3.971056 3.498846 2.194915 1.554812 2.203773 13 H 4.419545 4.189820 2.513117 2.203781 2.353639 14 H 4.911797 4.174029 2.500635 2.198642 2.931831 15 O 3.097092 4.336899 2.802778 3.496145 3.488510 16 O 2.039996 2.802807 4.336519 2.941542 2.601260 17 C 3.266041 3.340335 2.182837 2.873550 3.865240 18 H 4.130174 4.300068 2.506010 3.876819 4.902491 19 C 2.737790 2.182816 3.340350 2.485093 3.433507 20 H 3.316772 2.505972 4.300087 3.324730 4.244501 21 C 3.095140 3.936063 3.935560 3.281748 2.861236 22 H 3.706621 4.811031 4.810681 4.346851 3.820524 23 H 3.877409 4.091147 4.090196 2.964943 2.330210 11 12 13 14 15 11 H 0.000000 12 C 2.198638 0.000000 13 H 2.931782 1.094159 0.000000 14 H 2.339133 1.094125 1.757831 0.000000 15 O 4.570704 2.942216 2.602234 3.940290 0.000000 16 O 3.939656 3.495443 3.487763 4.570002 2.293474 17 C 3.282780 2.485065 3.433541 2.764874 3.756396 18 H 4.139203 3.324712 4.244532 3.339306 4.583457 19 C 2.764959 2.873559 3.865300 3.282757 4.145060 20 H 3.339386 3.876820 4.902536 4.139168 5.183979 21 C 4.348110 3.281571 2.861026 4.347918 1.413079 22 H 5.396072 4.346744 3.820433 5.395953 2.050291 23 H 3.932014 2.964537 2.329491 3.931575 2.072737 16 17 18 19 20 16 O 0.000000 17 C 4.144949 0.000000 18 H 5.183918 1.087482 0.000000 19 C 3.756364 1.338874 2.146247 0.000000 20 H 4.583540 2.146248 2.557197 1.087478 0.000000 21 C 1.413098 4.465713 5.446466 4.465822 5.446638 22 H 2.050389 5.463357 6.409992 5.463424 6.410106 23 H 2.072675 4.715560 5.713481 4.715785 5.713830 21 22 23 21 C 0.000000 22 H 1.095569 0.000000 23 H 1.101055 1.793595 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 0.795929 1.295016 -0.027150 2 6 0 0.796246 -1.294941 -0.028335 3 6 0 -0.425772 0.776249 -0.827183 4 1 0 -0.397951 1.184791 -1.840828 5 6 0 -0.425694 -0.775749 -0.827692 6 1 0 -0.398366 -1.183629 -1.841625 7 1 0 0.821781 -2.387457 -0.053738 8 1 0 0.821160 2.387568 -0.051581 9 6 0 0.695422 -0.778038 1.433365 10 1 0 -0.215143 -1.177762 1.889708 11 1 0 1.538594 -1.170357 2.009779 12 6 0 0.695241 0.776773 1.434064 13 1 0 -0.215372 1.175877 1.890883 14 1 0 1.538351 1.168775 2.010786 15 8 0 -1.683544 1.146739 -0.257428 16 8 0 -1.683178 -1.146735 -0.257491 17 6 0 2.020029 0.669915 -0.665714 18 1 0 2.825642 1.279355 -1.068438 19 6 0 2.020176 -0.668959 -0.666352 20 1 0 2.825934 -1.277842 -1.069621 21 6 0 -2.286854 -0.000098 0.306108 22 1 0 -3.353707 -0.000185 0.056916 23 1 0 -2.165475 -0.000175 1.400452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115993 1.1830075 1.0837155 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 677.1205144903 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\exo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 0.000715 0.000013 Ang= 0.09 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) = -500.584850523 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107581 0.000589476 -0.000415720 2 6 -0.001114001 -0.000597087 -0.000408438 3 6 0.000793397 -0.001272723 0.000969504 4 1 0.000139829 -0.000279543 -0.000621085 5 6 0.000821593 0.001279192 0.000982583 6 1 0.000129523 0.000280197 -0.000616536 7 1 0.000150685 0.000605645 0.000172532 8 1 0.000148028 -0.000601755 0.000173295 9 6 -0.000146607 -0.000261542 -0.000121853 10 1 0.000336863 0.000115332 0.000198475 11 1 -0.000316462 -0.000006086 0.000059247 12 6 -0.000141222 0.000262750 -0.000114058 13 1 0.000334083 -0.000114379 0.000191536 14 1 -0.000316833 0.000007780 0.000061000 15 8 -0.000551110 0.001245737 -0.000650679 16 8 -0.000549867 -0.001256533 -0.000671356 17 6 -0.000026527 -0.001064197 0.000234879 18 1 0.000187254 0.000433975 0.000045033 19 6 -0.000024053 0.001061578 0.000234781 20 1 0.000185949 -0.000433596 0.000044141 21 6 0.000273071 0.000003673 -0.000581695 22 1 0.000836075 0.000004530 0.000007795 23 1 -0.000042089 -0.000002426 0.000826619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279192 RMS 0.000561323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000835698 RMS 0.000281405 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5520D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08455 0.08768 0.08871 0.10197 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14971 0.15985 Eigenvalues --- 0.16309 0.19024 0.20777 0.23682 0.24180 Eigenvalues --- 0.25477 0.25783 0.27274 0.27765 0.27806 Eigenvalues --- 0.30072 0.32617 0.32907 0.32943 0.32951 Eigenvalues --- 0.33111 0.33156 0.33253 0.33287 0.33730 Eigenvalues --- 0.34294 0.35732 0.36092 0.36211 0.36754 Eigenvalues --- 0.38161 0.39337 0.51241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63035652D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02978 -0.02978 Iteration 1 RMS(Cart)= 0.00477479 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92860 0.00082 -0.00002 0.00293 0.00291 2.93151 R2 2.06569 0.00059 -0.00003 0.00159 0.00156 2.06725 R3 2.93599 0.00016 0.00013 0.00072 0.00085 2.93685 R4 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R5 2.92857 0.00083 -0.00002 0.00295 0.00293 2.93150 R6 2.06568 0.00060 -0.00003 0.00159 0.00157 2.06725 R7 2.93603 0.00016 0.00013 0.00071 0.00084 2.93687 R8 2.86399 -0.00029 -0.00018 -0.00109 -0.00127 2.86272 R9 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R10 2.93285 0.00083 0.00014 0.00308 0.00323 2.93608 R11 2.70163 -0.00041 -0.00044 -0.00189 -0.00233 2.69930 R12 2.06592 0.00067 -0.00001 0.00185 0.00184 2.06776 R13 2.70173 -0.00042 -0.00045 -0.00195 -0.00239 2.69934 R14 2.06764 0.00041 -0.00007 0.00099 0.00092 2.06856 R15 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R16 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R17 2.06766 0.00040 -0.00007 0.00097 0.00091 2.06857 R18 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.67033 -0.00014 -0.00045 -0.00136 -0.00181 2.66853 R20 2.67037 -0.00015 -0.00045 -0.00137 -0.00182 2.66854 R21 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R22 2.53011 0.00053 0.00013 0.00127 0.00140 2.53150 R23 2.05504 -0.00040 0.00004 -0.00092 -0.00089 2.05415 R24 2.07033 0.00081 0.00013 0.00257 0.00269 2.07302 R25 2.08069 0.00083 0.00021 0.00281 0.00303 2.08372 A1 1.91902 -0.00010 0.00004 -0.00030 -0.00026 1.91876 A2 1.89945 0.00021 -0.00002 0.00134 0.00131 1.90076 A3 1.85578 0.00005 -0.00015 0.00014 0.00000 1.85578 A4 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A5 1.96512 0.00014 0.00009 0.00199 0.00208 1.96720 A6 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A7 1.91906 -0.00010 0.00004 -0.00033 -0.00029 1.91878 A8 1.89931 0.00021 -0.00002 0.00141 0.00139 1.90070 A9 1.85589 0.00005 -0.00015 0.00009 -0.00006 1.85583 A10 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A11 1.96510 0.00014 0.00009 0.00201 0.00210 1.96720 A12 1.88709 -0.00025 0.00002 -0.00168 -0.00166 1.88543 A13 1.91081 -0.00011 -0.00005 -0.00084 -0.00090 1.90991 A14 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A15 1.98348 0.00070 -0.00010 0.00572 0.00561 1.98909 A16 1.95346 0.00017 -0.00019 -0.00116 -0.00135 1.95211 A17 1.87032 -0.00019 0.00038 -0.00149 -0.00111 1.86921 A18 1.83312 -0.00041 -0.00008 -0.00174 -0.00182 1.83130 A19 1.91229 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A20 1.91100 -0.00011 -0.00006 -0.00095 -0.00101 1.91000 A21 1.98325 0.00070 -0.00010 0.00581 0.00572 1.98897 A22 1.95347 0.00017 -0.00019 -0.00117 -0.00137 1.95210 A23 1.83310 -0.00040 -0.00008 -0.00171 -0.00179 1.83131 A24 1.87032 -0.00019 0.00038 -0.00148 -0.00110 1.86923 A25 1.90165 0.00003 -0.00014 0.00084 0.00070 1.90235 A26 1.90322 -0.00006 0.00014 -0.00100 -0.00086 1.90236 A27 1.91041 0.00009 0.00003 0.00036 0.00039 1.91081 A28 1.86566 0.00006 0.00015 0.00101 0.00116 1.86682 A29 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A30 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A31 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A32 1.90174 0.00002 -0.00014 0.00078 0.00064 1.90237 A33 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A34 1.94447 -0.00007 -0.00012 0.00032 0.00019 1.94467 A35 1.93738 -0.00005 -0.00005 -0.00152 -0.00157 1.93581 A36 1.86561 0.00006 0.00015 0.00103 0.00118 1.86678 A37 1.90100 0.00083 -0.00006 0.00365 0.00359 1.90459 A38 1.90102 0.00084 -0.00006 0.00362 0.00357 1.90459 A39 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A40 1.99626 0.00005 0.00007 0.00037 0.00044 1.99670 A41 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A42 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A43 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A44 2.16538 -0.00029 -0.00032 -0.00258 -0.00291 2.16247 A45 1.89347 -0.00081 0.00015 -0.00300 -0.00286 1.89061 A46 1.90193 0.00033 0.00021 0.00261 0.00282 1.90474 A47 1.92768 0.00014 0.00018 0.00032 0.00050 1.92819 A48 1.90204 0.00032 0.00021 0.00255 0.00275 1.90480 A49 1.92757 0.00015 0.00018 0.00036 0.00055 1.92812 A50 1.91072 -0.00013 -0.00090 -0.00276 -0.00366 1.90706 D1 0.95948 0.00009 0.00028 0.00430 0.00458 0.96405 D2 3.10792 0.00013 0.00003 0.00198 0.00201 3.10993 D3 -1.13093 -0.00004 -0.00011 0.00303 0.00292 -1.12801 D4 3.08162 0.00011 0.00029 0.00318 0.00347 3.08510 D5 -1.05312 0.00015 0.00004 0.00086 0.00091 -1.05221 D6 0.99122 -0.00002 -0.00009 0.00191 0.00182 0.99304 D7 -1.17256 -0.00005 0.00023 0.00197 0.00220 -1.17036 D8 0.97588 -0.00001 -0.00002 -0.00034 -0.00036 0.97552 D9 3.02022 -0.00018 -0.00016 0.00071 0.00055 3.02077 D10 1.05211 0.00000 -0.00005 -0.00042 -0.00047 1.05163 D11 -1.07819 0.00000 0.00017 -0.00153 -0.00136 -1.07955 D12 -3.10861 -0.00005 -0.00001 -0.00266 -0.00267 -3.11128 D13 -3.11850 -0.00002 -0.00001 -0.00083 -0.00084 -3.11935 D14 1.03439 -0.00001 0.00021 -0.00194 -0.00173 1.03266 D15 -0.99604 -0.00006 0.00003 -0.00307 -0.00304 -0.99908 D16 -0.95671 -0.00004 0.00012 -0.00041 -0.00028 -0.95699 D17 -3.08700 -0.00004 0.00034 -0.00151 -0.00117 -3.08817 D18 1.16576 -0.00009 0.00017 -0.00265 -0.00248 1.16328 D19 2.12920 -0.00009 0.00016 -0.00147 -0.00131 2.12790 D20 -1.02875 -0.00012 -0.00001 -0.00031 -0.00033 -1.02908 D21 0.02667 -0.00008 0.00015 -0.00236 -0.00221 0.02446 D22 -3.13129 -0.00011 -0.00002 -0.00121 -0.00123 -3.13252 D23 -2.11668 0.00006 0.00007 -0.00066 -0.00059 -2.11728 D24 1.00854 0.00003 -0.00010 0.00049 0.00039 1.00893 D25 -3.10761 -0.00013 -0.00003 -0.00218 -0.00221 -3.10982 D26 -0.95902 -0.00010 -0.00029 -0.00459 -0.00487 -0.96389 D27 1.13139 0.00004 0.00010 -0.00331 -0.00321 1.12817 D28 1.05350 -0.00015 -0.00005 -0.00109 -0.00114 1.05236 D29 -3.08109 -0.00011 -0.00031 -0.00350 -0.00381 -3.08490 D30 -0.99069 0.00002 0.00008 -0.00223 -0.00215 -0.99283 D31 -0.97550 0.00001 0.00001 0.00012 0.00013 -0.97537 D32 1.17309 0.00005 -0.00024 -0.00229 -0.00253 1.17056 D33 -3.01969 0.00018 0.00014 -0.00101 -0.00087 -3.02056 D34 1.07804 -0.00001 -0.00016 0.00160 0.00144 1.07948 D35 3.10851 0.00005 0.00002 0.00272 0.00274 3.11125 D36 -1.05220 0.00000 0.00006 0.00046 0.00051 -1.05168 D37 -1.03449 0.00001 -0.00020 0.00200 0.00180 -1.03269 D38 0.99597 0.00006 -0.00002 0.00312 0.00310 0.99907 D39 3.11845 0.00002 0.00002 0.00085 0.00087 3.11932 D40 3.08692 0.00003 -0.00033 0.00155 0.00122 3.08814 D41 -1.16580 0.00009 -0.00016 0.00267 0.00252 -1.16328 D42 0.95668 0.00004 -0.00012 0.00041 0.00029 0.95697 D43 1.02873 0.00012 0.00001 0.00031 0.00032 1.02905 D44 -2.12931 0.00009 -0.00016 0.00154 0.00138 -2.12793 D45 3.13138 0.00011 0.00002 0.00114 0.00116 3.13253 D46 -0.02666 0.00008 -0.00015 0.00237 0.00222 -0.02444 D47 -1.00847 -0.00004 0.00010 -0.00055 -0.00045 -1.00892 D48 2.11668 -0.00007 -0.00007 0.00068 0.00061 2.11729 D49 -0.00026 0.00000 0.00001 0.00016 0.00016 -0.00010 D50 -2.12354 0.00013 0.00018 0.00249 0.00266 -2.12087 D51 2.13613 0.00052 -0.00013 0.00580 0.00567 2.14180 D52 2.12275 -0.00013 -0.00016 -0.00202 -0.00218 2.12056 D53 -0.00053 0.00000 0.00001 0.00031 0.00032 -0.00021 D54 -2.02404 0.00039 -0.00030 0.00362 0.00332 -2.02072 D55 -2.13692 -0.00051 0.00015 -0.00537 -0.00521 -2.14214 D56 2.02299 -0.00038 0.00033 -0.00304 -0.00271 2.02028 D57 -0.00053 0.00000 0.00001 0.00028 0.00029 -0.00024 D58 -1.89048 0.00006 0.00024 -0.00266 -0.00242 -1.89290 D59 2.27947 -0.00011 0.00010 -0.00412 -0.00403 2.27544 D60 0.19938 0.00000 0.00018 -0.00120 -0.00103 0.19835 D61 1.89124 -0.00006 -0.00026 0.00225 0.00200 1.89324 D62 -0.19851 0.00000 -0.00020 0.00074 0.00055 -0.19796 D63 -2.27859 0.00010 -0.00012 0.00366 0.00354 -2.27505 D64 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D65 2.10447 0.00005 -0.00023 0.00143 0.00119 2.10567 D66 -2.10173 0.00005 -0.00017 0.00193 0.00176 -2.09996 D67 -2.10434 -0.00005 0.00022 -0.00149 -0.00126 -2.10560 D68 0.00012 0.00000 -0.00001 -0.00007 -0.00008 0.00005 D69 2.07711 0.00000 0.00006 0.00044 0.00050 2.07761 D70 2.10179 -0.00005 0.00016 -0.00196 -0.00181 2.09998 D71 -2.07693 0.00000 -0.00008 -0.00054 -0.00062 -2.07755 D72 0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 D73 -0.33294 0.00015 -0.00036 0.00232 0.00196 -0.33098 D74 -2.40162 0.00004 -0.00080 -0.00050 -0.00130 -2.40292 D75 1.78201 -0.00009 0.00007 0.00105 0.00112 1.78313 D76 0.33258 -0.00015 0.00037 -0.00213 -0.00176 0.33081 D77 2.40118 -0.00003 0.00081 0.00073 0.00154 2.40272 D78 -1.78244 0.00010 -0.00006 -0.00084 -0.00090 -1.78334 D79 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D80 -3.12472 0.00002 0.00017 -0.00128 -0.00111 -3.12582 D81 3.12471 -0.00003 -0.00017 0.00128 0.00110 3.12582 D82 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027158 0.001800 NO RMS Displacement 0.004772 0.001200 NO Predicted change in Energy=-3.104168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791649 -1.295788 -0.023981 2 6 0 -0.791930 1.295576 -0.026348 3 6 0 0.433386 -0.777554 -0.822244 4 1 0 0.405620 -1.185631 -1.837133 5 6 0 0.433259 0.776152 -0.823585 6 1 0 0.405638 1.182461 -1.839190 7 1 0 -0.816363 2.388978 -0.050426 8 1 0 -0.815842 -2.389239 -0.046075 9 6 0 -0.696884 0.778616 1.436191 10 1 0 0.211626 1.178913 1.897272 11 1 0 -1.544113 1.169712 2.008060 12 6 0 -0.696730 -0.776149 1.437603 13 1 0 0.211843 -1.175426 1.899456 14 1 0 -1.543881 -1.166385 2.010176 15 8 0 1.692367 -1.144876 -0.256217 16 8 0 1.692061 1.144678 -0.257889 17 6 0 -2.013396 -0.670628 -0.665389 18 1 0 -2.818822 -1.277362 -1.071286 19 6 0 -2.013538 0.668985 -0.666611 20 1 0 -2.819088 1.274807 -1.073620 21 6 0 2.299583 0.000386 0.303922 22 1 0 3.367474 0.000312 0.052913 23 1 0 2.183574 0.001213 1.400459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591364 0.000000 3 C 1.551290 2.536280 0.000000 4 H 2.175570 3.296885 1.094210 0.000000 5 C 2.536277 1.551281 1.553707 2.208311 0.000000 6 H 3.296998 2.175629 2.208304 2.368092 1.094214 7 H 3.684943 1.093940 3.490631 4.178922 2.181865 8 H 1.093942 3.684945 2.181865 2.479623 3.490627 9 C 2.538549 1.554124 2.966430 3.973466 2.526622 10 H 3.289669 2.172798 3.357486 4.424306 2.759420 11 H 3.282390 2.172657 3.963959 4.912698 3.476075 12 C 1.554112 2.538554 2.526672 3.479475 2.966393 13 H 2.172808 3.289701 2.759535 3.741624 3.357474 14 H 2.172647 3.282394 3.476115 4.313086 3.963929 15 O 2.499409 3.490039 1.428407 2.038793 2.365927 16 O 3.489900 2.499319 2.365954 3.095041 1.428428 17 C 1.514891 2.401314 2.454135 2.736759 2.846809 18 H 2.281801 3.438051 3.299800 3.315412 3.854129 19 C 2.401315 1.514886 2.846776 3.265278 2.454168 20 H 3.438053 2.281793 3.854084 4.127402 3.299839 21 C 3.367982 3.368092 2.314332 3.094810 2.314357 22 H 4.357073 4.357136 3.159090 3.708276 3.159081 23 H 3.544459 3.544683 2.934288 3.879654 2.934366 6 7 8 9 10 6 H 0.000000 7 H 2.479647 0.000000 8 H 4.179032 4.778219 0.000000 9 C 3.479478 2.194897 3.499509 0.000000 10 H 3.741498 2.512876 4.190942 1.094635 0.000000 11 H 4.313122 2.500718 4.173246 1.094434 1.759255 12 C 3.973505 3.499510 2.194891 1.554765 2.204240 13 H 4.424326 4.190969 2.512880 2.204241 2.354340 14 H 4.912771 4.173245 2.500715 2.197701 2.931719 15 O 3.094830 4.338686 2.807794 3.503225 3.497157 16 O 2.038829 2.807760 4.338549 2.951435 2.614876 17 C 3.265497 3.342492 2.184333 2.872307 3.865069 18 H 4.127657 4.300471 2.509832 3.875191 4.901963 19 C 2.736971 2.184328 3.342495 2.483420 3.432911 20 H 3.315643 2.509823 4.300474 3.324020 4.245071 21 C 3.094714 3.942087 3.941912 3.296436 2.878759 22 H 3.708099 4.818807 4.818701 4.363281 3.840591 23 H 3.879655 4.099526 4.099172 2.983735 2.349975 11 12 13 14 15 11 H 0.000000 12 C 2.197693 0.000000 13 H 2.931698 1.094640 0.000000 14 H 2.336099 1.094435 1.759235 0.000000 15 O 4.578108 2.951740 2.615303 3.950987 0.000000 16 O 3.950693 3.502940 3.496864 4.577821 2.289554 17 C 3.279391 2.483409 3.432920 2.761316 3.758326 18 H 4.134662 3.324005 4.245071 3.336645 4.586144 19 C 2.761332 2.872301 3.865084 3.279383 4.146353 20 H 3.336668 3.875186 4.901976 4.134655 5.184230 21 C 4.364104 3.296381 2.878701 4.364043 1.412123 22 H 5.414220 4.363257 3.840584 5.414191 2.052559 23 H 3.953507 2.983592 2.349723 3.953348 2.073494 16 17 18 19 20 16 O 0.000000 17 C 4.146300 0.000000 18 H 5.184203 1.087010 0.000000 19 C 3.758298 1.339613 2.144880 0.000000 20 H 4.586155 2.144880 2.552171 1.087009 0.000000 21 C 1.412132 4.471198 5.451780 4.471238 5.451840 22 H 2.052603 5.469906 6.416115 5.469929 6.416149 23 H 2.073454 4.725849 5.724355 4.725933 5.724486 21 22 23 21 C 0.000000 22 H 1.096994 0.000000 23 H 1.102656 1.793739 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 0.797471 1.295697 -0.028380 2 6 0 0.797584 -1.295667 -0.028886 3 6 0 -0.429415 0.776970 -0.823472 4 1 0 -0.403940 1.184316 -1.838714 5 6 0 -0.429389 -0.776737 -0.823697 6 1 0 -0.404112 -1.183777 -1.839071 7 1 0 0.821893 -2.389088 -0.052234 8 1 0 0.821682 2.389131 -0.051313 9 6 0 0.705909 -0.777651 1.433495 10 1 0 -0.201572 -1.177559 1.896936 11 1 0 1.554416 -1.168391 2.003709 12 6 0 0.705855 0.777114 1.433790 13 1 0 -0.201637 1.176781 1.897429 14 1 0 1.554335 1.167707 2.004148 15 8 0 -1.687078 1.144779 -0.254837 16 8 0 -1.686920 -1.144775 -0.254865 17 6 0 2.017712 0.669998 -0.672124 18 1 0 2.822247 1.276389 -1.080294 19 6 0 2.017767 -0.669615 -0.672385 20 1 0 2.822348 -1.275782 -1.080796 21 6 0 -2.293086 -0.000041 0.307509 22 1 0 -3.361547 -0.000078 0.058938 23 1 0 -2.174575 -0.000088 1.403778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116434 1.1797056 1.0812129 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 676.7342242975 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\exo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000108 -0.001508 0.000022 Ang= 0.17 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) = -500.584876148 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164507 0.000126896 -0.000056793 2 6 -0.000165557 -0.000129843 -0.000053014 3 6 0.000167383 -0.000354711 0.000054383 4 1 0.000002177 -0.000107556 -0.000044281 5 6 0.000175590 0.000359314 0.000060070 6 1 -0.000001176 0.000109729 -0.000041979 7 1 0.000028346 0.000069189 0.000038335 8 1 0.000027968 -0.000068595 0.000038246 9 6 0.000076865 -0.000174662 -0.000143833 10 1 0.000134540 0.000010034 0.000080429 11 1 -0.000027530 0.000072219 0.000016056 12 6 0.000082241 0.000174533 -0.000138569 13 1 0.000134566 -0.000009263 0.000078093 14 1 -0.000028591 -0.000070843 0.000015383 15 8 -0.000252729 -0.000259184 -0.000143126 16 8 -0.000252614 0.000252124 -0.000156646 17 6 0.000078606 0.000006779 0.000007560 18 1 0.000061004 0.000053556 0.000021888 19 6 0.000079635 -0.000007872 0.000004962 20 1 0.000060050 -0.000053526 0.000022067 21 6 0.000049044 0.000002936 0.000596667 22 1 -0.000118247 0.000001427 -0.000264384 23 1 -0.000147062 -0.000002680 0.000008484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596667 RMS 0.000143666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329595 RMS 0.000089020 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.10D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6120D-02 Trust test= 8.26D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04927 0.04932 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06890 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08174 0.08873 0.09503 0.10262 0.10296 Eigenvalues --- 0.11818 0.11997 0.12223 0.14570 0.15987 Eigenvalues --- 0.16330 0.19028 0.21024 0.23987 0.24193 Eigenvalues --- 0.25496 0.25785 0.27742 0.27808 0.28325 Eigenvalues --- 0.30266 0.32550 0.32907 0.32947 0.32954 Eigenvalues --- 0.33053 0.33149 0.33156 0.33287 0.33479 Eigenvalues --- 0.33873 0.35268 0.36083 0.36211 0.36232 Eigenvalues --- 0.38287 0.39340 0.51080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81395706D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84533 0.16788 -0.01321 Iteration 1 RMS(Cart)= 0.00207026 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R2 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R3 2.93685 -0.00003 -0.00007 -0.00002 -0.00010 2.93675 R4 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R5 2.93150 -0.00021 -0.00046 0.00021 -0.00025 2.93124 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93687 -0.00003 -0.00007 -0.00004 -0.00011 2.93676 R8 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R9 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R10 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R11 2.69930 -0.00031 0.00017 -0.00076 -0.00060 2.69870 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.69934 -0.00031 0.00017 -0.00079 -0.00062 2.69872 R14 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R17 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06901 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.66853 0.00023 0.00008 0.00035 0.00043 2.66895 R20 2.66854 0.00023 0.00008 0.00034 0.00042 2.66897 R21 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R22 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R23 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R24 2.07302 -0.00005 -0.00036 0.00035 -0.00001 2.07301 R25 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 A1 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A2 1.90076 -0.00011 -0.00021 -0.00090 -0.00111 1.89966 A3 1.85578 0.00003 -0.00006 0.00050 0.00043 1.85621 A4 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93286 A5 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88543 0.00005 0.00026 0.00040 0.00067 1.88610 A7 1.91878 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90070 -0.00011 -0.00022 -0.00086 -0.00108 1.89962 A9 1.85583 0.00003 -0.00006 0.00047 0.00041 1.85624 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.96720 0.00003 -0.00028 0.00076 0.00048 1.96768 A12 1.88543 0.00005 0.00026 0.00040 0.00066 1.88610 A13 1.90991 0.00006 0.00012 0.00028 0.00040 1.91031 A14 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A15 1.98909 -0.00018 -0.00091 -0.00032 -0.00124 1.98786 A16 1.95211 0.00000 0.00012 0.00083 0.00096 1.95307 A17 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A18 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.91000 0.00006 0.00013 0.00023 0.00036 1.91035 A21 1.98897 -0.00017 -0.00093 -0.00025 -0.00118 1.98779 A22 1.95210 0.00001 0.00013 0.00083 0.00096 1.95306 A23 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A24 1.86923 0.00004 0.00034 -0.00003 0.00031 1.86954 A25 1.90235 0.00002 -0.00017 0.00039 0.00022 1.90257 A26 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A27 1.91081 0.00003 -0.00005 0.00014 0.00009 1.91090 A28 1.86682 0.00000 -0.00011 0.00007 -0.00004 1.86678 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A30 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A33 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A34 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A35 1.93581 -0.00001 0.00022 0.00016 0.00038 1.93619 A36 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86676 A37 1.90459 -0.00019 -0.00058 0.00032 -0.00026 1.90432 A38 1.90459 -0.00019 -0.00058 0.00031 -0.00026 1.90432 A39 2.12390 0.00000 -0.00027 0.00039 0.00012 2.12403 A40 1.99670 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.16247 -0.00002 0.00030 -0.00055 -0.00024 2.16223 A42 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A43 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A44 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16222 A45 1.89061 0.00017 0.00051 -0.00056 -0.00006 1.89055 A46 1.90474 -0.00016 -0.00034 -0.00083 -0.00118 1.90357 A47 1.92819 -0.00003 0.00000 0.00034 0.00034 1.92853 A48 1.90480 -0.00017 -0.00033 -0.00086 -0.00120 1.90360 A49 1.92812 -0.00003 0.00000 0.00037 0.00037 1.92849 A50 1.90706 0.00022 0.00017 0.00150 0.00166 1.90872 D1 0.96405 0.00000 -0.00059 -0.00020 -0.00078 0.96327 D2 3.10993 0.00003 -0.00030 0.00080 0.00050 3.11043 D3 -1.12801 0.00001 -0.00050 -0.00015 -0.00065 -1.12866 D4 3.08510 -0.00008 -0.00041 -0.00161 -0.00202 3.08307 D5 -1.05221 -0.00005 -0.00012 -0.00062 -0.00074 -1.05295 D6 0.99304 -0.00006 -0.00032 -0.00157 -0.00189 0.99115 D7 -1.17036 -0.00006 -0.00024 -0.00133 -0.00156 -1.17193 D8 0.97552 -0.00003 0.00005 -0.00033 -0.00028 0.97524 D9 3.02077 -0.00004 -0.00015 -0.00128 -0.00143 3.01933 D10 1.05163 0.00008 0.00005 0.00090 0.00095 1.05258 D11 -1.07955 0.00006 0.00029 0.00089 0.00117 -1.07838 D12 -3.11128 0.00006 0.00041 0.00086 0.00127 -3.11001 D13 -3.11935 0.00000 0.00013 -0.00026 -0.00013 -3.11948 D14 1.03266 -0.00002 0.00036 -0.00027 0.00009 1.03275 D15 -0.99908 -0.00001 0.00048 -0.00030 0.00019 -0.99889 D16 -0.95699 0.00008 0.00010 0.00056 0.00066 -0.95633 D17 -3.08817 0.00005 0.00033 0.00055 0.00089 -3.08729 D18 1.16328 0.00006 0.00046 0.00052 0.00098 1.16426 D19 2.12790 0.00003 0.00027 -0.00050 -0.00023 2.12767 D20 -1.02908 0.00000 0.00005 0.00001 0.00005 -1.02903 D21 0.02446 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D22 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D23 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D24 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D25 -3.10982 -0.00003 0.00033 -0.00087 -0.00054 -3.11036 D26 -0.96389 0.00000 0.00063 0.00009 0.00072 -0.96318 D27 1.12817 -0.00001 0.00054 0.00004 0.00058 1.12876 D28 1.05236 0.00005 0.00015 0.00053 0.00068 1.05304 D29 -3.08490 0.00008 0.00045 0.00148 0.00194 -3.08296 D30 -0.99283 0.00006 0.00037 0.00144 0.00180 -0.99103 D31 -0.97537 0.00003 -0.00002 0.00024 0.00023 -0.97514 D32 1.17056 0.00006 0.00028 0.00120 0.00148 1.17204 D33 -3.02056 0.00005 0.00020 0.00115 0.00135 -3.01921 D34 1.07948 -0.00006 -0.00029 -0.00083 -0.00113 1.07836 D35 3.11125 -0.00006 -0.00042 -0.00082 -0.00124 3.11001 D36 -1.05168 -0.00008 -0.00005 -0.00085 -0.00091 -1.05259 D37 -1.03269 0.00002 -0.00037 0.00031 -0.00006 -1.03275 D38 0.99907 0.00001 -0.00049 0.00032 -0.00017 0.99890 D39 3.11932 0.00000 -0.00013 0.00029 0.00016 3.11948 D40 3.08814 -0.00005 -0.00034 -0.00052 -0.00085 3.08728 D41 -1.16328 -0.00006 -0.00046 -0.00050 -0.00096 -1.16425 D42 0.95697 -0.00008 -0.00010 -0.00054 -0.00063 0.95634 D43 1.02905 0.00000 -0.00004 0.00001 -0.00003 1.02902 D44 -2.12793 -0.00003 -0.00028 0.00052 0.00024 -2.12769 D45 3.13253 0.00003 -0.00017 0.00057 0.00039 3.13293 D46 -0.02444 0.00001 -0.00041 0.00107 0.00066 -0.02378 D47 -1.00892 0.00009 0.00011 0.00057 0.00069 -1.00823 D48 2.11729 0.00006 -0.00012 0.00108 0.00095 2.11825 D49 -0.00010 0.00000 -0.00002 0.00006 0.00004 -0.00006 D50 -2.12087 -0.00006 -0.00033 -0.00054 -0.00087 -2.12174 D51 2.14180 -0.00017 -0.00094 -0.00068 -0.00161 2.14019 D52 2.12056 0.00006 0.00027 0.00073 0.00100 2.12156 D53 -0.00021 0.00000 -0.00004 0.00013 0.00009 -0.00012 D54 -2.02072 -0.00010 -0.00065 -0.00001 -0.00065 -2.02137 D55 -2.14214 0.00017 0.00087 0.00087 0.00175 -2.14039 D56 2.02028 0.00011 0.00056 0.00028 0.00084 2.02112 D57 -0.00024 0.00000 -0.00004 0.00014 0.00010 -0.00014 D58 -1.89290 0.00010 0.00048 0.00195 0.00243 -1.89047 D59 2.27544 0.00010 0.00067 0.00181 0.00248 2.27792 D60 0.19835 0.00003 0.00024 0.00107 0.00131 0.19966 D61 1.89324 -0.00010 -0.00042 -0.00214 -0.00256 1.89068 D62 -0.19796 -0.00003 -0.00017 -0.00130 -0.00147 -0.19943 D63 -2.27505 -0.00010 -0.00060 -0.00204 -0.00264 -2.27769 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D65 2.10567 0.00004 -0.00029 0.00037 0.00008 2.10575 D66 -2.09996 0.00003 -0.00035 0.00043 0.00008 -2.09988 D67 -2.10560 -0.00004 0.00029 -0.00043 -0.00014 -2.10574 D68 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00001 D69 2.07761 -0.00001 -0.00005 0.00001 -0.00004 2.07757 D70 2.09998 -0.00003 0.00035 -0.00047 -0.00012 2.09986 D71 -2.07755 0.00001 0.00006 -0.00008 -0.00001 -2.07757 D72 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D73 -0.33098 -0.00008 -0.00046 -0.00188 -0.00234 -0.33332 D74 -2.40292 0.00011 -0.00015 -0.00005 -0.00020 -2.40312 D75 1.78313 -0.00003 -0.00014 -0.00157 -0.00172 1.78142 D76 0.33081 0.00008 0.00043 0.00198 0.00241 0.33322 D77 2.40272 -0.00011 0.00012 0.00016 0.00028 2.40300 D78 -1.78334 0.00003 0.00011 0.00169 0.00180 -1.78153 D79 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D80 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D81 3.12582 -0.00003 -0.00025 0.00053 0.00029 3.12610 D82 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012712 0.001800 NO RMS Displacement 0.002071 0.001200 NO Predicted change in Energy=-3.872000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791811 -1.295823 -0.024781 2 6 0 -0.792070 1.295604 -0.027128 3 6 0 0.433017 -0.778024 -0.823373 4 1 0 0.405965 -1.187141 -1.838034 5 6 0 0.432889 0.776604 -0.824731 6 1 0 0.405889 1.183935 -1.840113 7 1 0 -0.816355 2.389153 -0.050655 8 1 0 -0.815877 -2.389419 -0.046339 9 6 0 -0.694525 0.778525 1.435145 10 1 0 0.215033 1.178565 1.894936 11 1 0 -1.540772 1.170044 2.008347 12 6 0 -0.694365 -0.776084 1.436547 13 1 0 0.215272 -1.175108 1.897072 14 1 0 -1.540525 -1.166745 2.010463 15 8 0 1.690952 -1.145039 -0.255623 16 8 0 1.690693 1.144831 -0.257447 17 6 0 -2.013766 -0.670571 -0.665184 18 1 0 -2.819405 -1.277006 -1.070761 19 6 0 -2.013896 0.668951 -0.666401 20 1 0 -2.819653 1.274491 -1.073079 21 6 0 2.296214 0.000408 0.306816 22 1 0 3.364446 0.000311 0.057296 23 1 0 2.176847 0.001290 1.403085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591428 0.000000 3 C 1.551151 2.536686 0.000000 4 H 2.175859 3.298286 1.094369 0.000000 5 C 2.536683 1.551147 1.554628 2.209932 0.000000 6 H 3.298350 2.175888 2.209926 2.371076 1.094371 7 H 3.685149 1.094072 3.491280 4.180750 2.181770 8 H 1.094073 3.685149 2.181768 2.479625 3.491276 9 C 2.538458 1.554068 2.965653 3.973489 2.525491 10 H 3.289627 2.173082 3.356331 4.423582 2.757829 11 H 3.282538 2.172436 3.963515 4.913324 3.475120 12 C 1.554060 2.538460 2.525516 3.478875 2.965623 13 H 2.173087 3.289635 2.757881 3.739989 3.356299 14 H 2.172431 3.282549 3.475141 4.312791 3.963495 15 O 2.498027 3.489176 1.428090 2.038869 2.366288 16 O 3.489090 2.497977 2.366303 3.096268 1.428101 17 C 1.514671 2.401145 2.454245 2.738160 2.847085 18 H 2.281571 3.437670 3.299762 3.316593 3.854252 19 C 2.401146 1.514669 2.847061 3.267036 2.454264 20 H 3.437672 2.281568 3.854222 4.129092 3.299787 21 C 3.365423 3.365494 2.314042 3.095755 2.314057 22 H 4.354443 4.354485 3.158269 3.708764 3.158264 23 H 3.540372 3.540512 2.933495 3.879851 2.933542 6 7 8 9 10 6 H 0.000000 7 H 2.479635 0.000000 8 H 4.180812 4.778574 0.000000 9 C 3.478876 2.194668 3.499341 0.000000 10 H 3.739925 2.512889 4.190684 1.094868 0.000000 11 H 4.312809 2.500099 4.173366 1.094524 1.759485 12 C 3.973503 3.499340 2.194667 1.554610 2.204037 13 H 4.423569 4.190686 2.512900 2.204039 2.353674 14 H 4.913366 4.173374 2.500096 2.197905 2.931862 15 O 3.096145 4.338101 2.806505 3.499899 3.493190 16 O 2.038892 2.806490 4.338016 2.947594 2.609877 17 C 3.267167 3.342657 2.184569 2.872569 3.865367 18 H 4.129244 4.300413 2.510185 3.875550 4.902347 19 C 2.738278 2.184569 3.342656 2.483795 3.433406 20 H 3.316725 2.510184 4.300413 3.324656 4.245896 21 C 3.095701 3.939793 3.939683 3.289849 2.870799 22 H 3.708663 4.816359 4.816290 4.356527 3.831971 23 H 3.879854 4.095669 4.095451 2.974878 2.340214 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.931861 1.094871 0.000000 14 H 2.336791 1.094524 1.759474 0.000000 15 O 4.574845 2.947762 2.610102 3.946905 0.000000 16 O 3.946748 3.499718 3.492983 4.574666 2.289871 17 C 3.280145 2.483792 3.433412 2.762107 3.757366 18 H 4.135682 3.324652 4.245901 3.337909 4.585323 19 C 2.762104 2.872573 3.865376 3.280162 4.145503 20 H 3.337908 3.875556 4.902356 4.135703 5.183427 21 C 4.357260 3.289801 2.870727 4.357204 1.412349 22 H 5.407036 4.356498 3.831930 5.406998 2.051909 23 H 3.943731 2.974775 2.340024 3.943611 2.074001 16 17 18 19 20 16 O 0.000000 17 C 4.145473 0.000000 18 H 5.183412 1.086881 0.000000 19 C 3.757350 1.339523 2.144552 0.000000 20 H 4.585334 2.144551 2.551498 1.086881 0.000000 21 C 1.412357 4.468884 5.449685 4.468909 5.449724 22 H 2.051935 5.467836 6.414364 5.467849 6.414387 23 H 2.073981 4.721268 5.719833 4.721320 5.719916 21 22 23 21 C 0.000000 22 H 1.096987 0.000000 23 H 1.102749 1.794866 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 0.797412 1.295724 -0.028232 2 6 0 0.797486 -1.295704 -0.028536 3 6 0 -0.428308 0.777382 -0.825102 4 1 0 -0.402315 1.185698 -1.840113 5 6 0 -0.428291 -0.777246 -0.825235 6 1 0 -0.402408 -1.185379 -1.840323 7 1 0 0.821669 -2.389274 -0.051227 8 1 0 0.821531 2.389300 -0.050678 9 6 0 0.701545 -0.777466 1.433432 10 1 0 -0.207548 -1.177079 1.894513 11 1 0 1.548379 -1.168594 2.006035 12 6 0 0.701496 0.777144 1.433609 13 1 0 -0.207619 1.176595 1.894794 14 1 0 1.548298 1.168197 2.006310 15 8 0 -1.685608 1.144935 -0.256293 16 8 0 -1.685512 -1.144936 -0.256312 17 6 0 2.018636 0.669880 -0.669451 18 1 0 2.823882 1.275938 -1.076370 19 6 0 2.018670 -0.669642 -0.669613 20 1 0 2.823948 -1.275560 -1.076677 21 6 0 -2.290347 -0.000027 0.307698 22 1 0 -3.358846 -0.000050 0.059322 23 1 0 -2.169805 -0.000053 1.403838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115203 1.1809864 1.0821688 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 676.8652248865 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\exo b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000583 0.000004 Ang= 0.07 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) = -500.584879967 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070818 0.000032294 -0.000027686 2 6 -0.000071359 -0.000033780 -0.000025162 3 6 0.000048778 -0.000086509 -0.000020808 4 1 0.000020347 0.000014377 0.000027343 5 6 0.000052637 0.000088778 -0.000017323 6 1 0.000018981 -0.000012768 0.000028222 7 1 0.000000250 -0.000013477 0.000003529 8 1 0.000000152 0.000013456 0.000003856 9 6 -0.000003652 -0.000059467 0.000020148 10 1 -0.000043410 0.000008926 -0.000009175 11 1 0.000010468 0.000010988 0.000020608 12 6 -0.000002257 0.000059475 0.000023623 13 1 -0.000043600 -0.000008597 -0.000010431 14 1 0.000010157 -0.000010457 0.000020134 15 8 -0.000069855 -0.000092054 -0.000082494 16 8 -0.000069261 0.000087423 -0.000089504 17 6 0.000069346 -0.000045370 0.000038661 18 1 0.000000768 -0.000009074 -0.000004578 19 6 0.000069005 0.000045026 0.000037736 20 1 0.000000618 0.000009019 -0.000004493 21 6 0.000227026 0.000002087 0.000209930 22 1 -0.000094593 0.000000991 -0.000025806 23 1 -0.000059729 -0.000001286 -0.000116329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227026 RMS 0.000057886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109965 RMS 0.000024815 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.87D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2995D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01252 0.01610 Eigenvalues --- 0.01828 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06911 Eigenvalues --- 0.07440 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08775 0.08874 0.09297 0.10261 0.10342 Eigenvalues --- 0.11814 0.11994 0.12223 0.14564 0.15988 Eigenvalues --- 0.16320 0.19028 0.20638 0.23363 0.24190 Eigenvalues --- 0.25472 0.25785 0.27740 0.27809 0.28785 Eigenvalues --- 0.29803 0.32399 0.32907 0.32940 0.32951 Eigenvalues --- 0.33155 0.33157 0.33287 0.33354 0.33837 Eigenvalues --- 0.34715 0.35329 0.36077 0.36211 0.36711 Eigenvalues --- 0.37085 0.39336 0.51084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01852236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01562 -0.01547 -0.00814 0.00799 Iteration 1 RMS(Cart)= 0.00022308 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R2 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R3 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R4 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R5 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R8 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R9 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R10 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R11 2.69870 -0.00004 0.00011 -0.00027 -0.00016 2.69854 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R14 2.06900 -0.00004 0.00002 -0.00010 -0.00007 2.06893 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R17 2.06901 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.66895 0.00009 0.00013 0.00019 0.00032 2.66927 R20 2.66897 0.00009 0.00013 0.00019 0.00031 2.66928 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R22 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R23 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R24 2.07301 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A2 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89989 A3 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A4 1.93286 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A5 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89962 0.00004 -0.00001 0.00026 0.00025 1.89988 A9 1.85624 0.00000 0.00005 -0.00013 -0.00008 1.85616 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A11 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88610 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91031 0.00001 0.00002 0.00011 0.00013 1.91044 A14 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A15 1.98786 0.00001 0.00001 0.00010 0.00011 1.98796 A16 1.95307 0.00000 0.00007 -0.00007 0.00000 1.95307 A17 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86935 A18 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.91035 0.00001 0.00002 0.00009 0.00011 1.91046 A21 1.98779 0.00001 0.00001 0.00013 0.00014 1.98793 A22 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95306 A23 1.83115 0.00002 0.00002 0.00002 0.00004 1.83119 A24 1.86954 -0.00002 -0.00010 -0.00008 -0.00018 1.86936 A25 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91088 A28 1.86678 -0.00001 -0.00004 -0.00020 -0.00024 1.86654 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A31 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A32 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A34 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A37 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A38 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A39 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A42 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A43 2.12403 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A44 2.16222 0.00000 0.00008 -0.00004 0.00004 2.16227 A45 1.89055 0.00000 -0.00004 0.00002 -0.00002 1.89053 A46 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A47 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A48 1.90360 -0.00001 -0.00007 -0.00008 -0.00015 1.90345 A49 1.92849 -0.00002 -0.00004 -0.00017 -0.00021 1.92828 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 0.96327 0.00000 -0.00009 0.00011 0.00002 0.96329 D2 3.11043 0.00000 0.00000 0.00003 0.00003 3.11046 D3 -1.12866 0.00001 0.00002 0.00006 0.00008 -1.12858 D4 3.08307 0.00001 -0.00011 0.00014 0.00003 3.08310 D5 -1.05295 0.00001 -0.00002 0.00006 0.00004 -1.05291 D6 0.99115 0.00002 0.00000 0.00009 0.00009 0.99124 D7 -1.17193 0.00001 -0.00009 0.00017 0.00008 -1.17185 D8 0.97524 0.00000 0.00000 0.00009 0.00009 0.97533 D9 3.01933 0.00002 0.00002 0.00012 0.00014 3.01947 D10 1.05258 0.00001 0.00003 -0.00002 0.00000 1.05258 D11 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D12 -3.11001 0.00001 0.00002 0.00013 0.00015 -3.10986 D13 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D14 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D15 -0.99889 0.00001 -0.00001 0.00020 0.00020 -0.99869 D16 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95635 D17 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D18 1.16426 0.00000 -0.00003 0.00015 0.00013 1.16438 D19 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D20 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D21 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D22 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D23 -2.11824 0.00001 -0.00003 -0.00006 -0.00010 -2.11834 D24 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D25 -3.11036 0.00000 0.00000 -0.00007 -0.00007 -3.11043 D26 -0.96318 0.00000 0.00009 -0.00016 -0.00007 -0.96324 D27 1.12876 -0.00001 -0.00002 -0.00011 -0.00013 1.12863 D28 1.05304 -0.00001 0.00002 -0.00011 -0.00009 1.05295 D29 -3.08296 -0.00001 0.00011 -0.00020 -0.00008 -3.08305 D30 -0.99103 -0.00002 0.00001 -0.00015 -0.00015 -0.99118 D31 -0.97514 0.00000 0.00000 -0.00014 -0.00014 -0.97528 D32 1.17204 -0.00001 0.00009 -0.00023 -0.00014 1.17190 D33 -3.01921 -0.00002 -0.00002 -0.00018 -0.00020 -3.01941 D34 1.07836 0.00001 0.00003 0.00008 0.00011 1.07847 D35 3.11001 -0.00001 -0.00002 -0.00013 -0.00015 3.10986 D36 -1.05259 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D37 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D38 0.99890 -0.00001 0.00000 -0.00021 -0.00021 0.99869 D39 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D40 3.08728 0.00001 0.00008 0.00005 0.00013 3.08741 D41 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D42 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D43 1.02902 0.00002 0.00000 0.00020 0.00020 1.02922 D44 -2.12769 0.00002 0.00005 0.00028 0.00033 -2.12736 D45 3.13293 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D47 -1.00823 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D48 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D49 -0.00006 0.00000 0.00000 0.00004 0.00003 -0.00003 D50 -2.12174 0.00000 -0.00006 0.00004 -0.00002 -2.12177 D51 2.14019 0.00001 0.00001 0.00015 0.00016 2.14035 D52 2.12156 0.00000 0.00006 0.00006 0.00012 2.12168 D53 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D54 -2.02137 0.00001 0.00007 0.00018 0.00025 -2.02113 D55 -2.14039 -0.00001 -0.00001 -0.00004 -0.00006 -2.14045 D56 2.02112 -0.00001 -0.00007 -0.00004 -0.00012 2.02100 D57 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D58 -1.89047 0.00001 -0.00003 0.00031 0.00028 -1.89019 D59 2.27792 0.00000 0.00001 0.00016 0.00018 2.27809 D60 0.19966 0.00000 -0.00003 0.00026 0.00023 0.19989 D61 1.89068 -0.00001 0.00003 -0.00041 -0.00039 1.89029 D62 -0.19943 0.00000 0.00003 -0.00038 -0.00035 -0.19978 D63 -2.27769 0.00000 -0.00001 -0.00028 -0.00029 -2.27798 D64 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D66 -2.09988 -0.00001 0.00005 -0.00021 -0.00016 -2.10004 D67 -2.10574 0.00000 -0.00006 0.00006 0.00000 -2.10574 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.07757 -0.00001 -0.00002 -0.00015 -0.00016 2.07741 D70 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D71 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D72 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D73 -0.33332 0.00000 0.00006 -0.00052 -0.00046 -0.33378 D74 -2.40312 0.00002 0.00021 -0.00041 -0.00020 -2.40332 D75 1.78142 -0.00004 -0.00005 -0.00083 -0.00088 1.78054 D76 0.33322 0.00000 -0.00006 0.00057 0.00051 0.33374 D77 2.40300 -0.00002 -0.00021 0.00047 0.00026 2.40326 D78 -1.78153 0.00004 0.00004 0.00090 0.00094 -1.78060 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -3.12611 0.00000 -0.00005 -0.00008 -0.00012 -3.12623 D81 3.12610 0.00000 0.00005 0.00008 0.00013 3.12624 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.386065D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5512 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5541 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.5511 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5541 -DE/DX = 0.0 ! ! R8 R(2,19) 1.5147 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5546 -DE/DX = 0.0001 ! ! R11 R(3,15) 1.4281 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4281 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4123 -DE/DX = 0.0001 ! ! R20 R(16,21) 1.4124 -DE/DX = 0.0001 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(17,19) 1.3395 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0869 -DE/DX = 0.0 ! ! R24 R(21,22) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(3,1,8) 109.9314 -DE/DX = 0.0 ! ! A2 A(3,1,12) 108.8422 -DE/DX = 0.0 ! ! A3 A(3,1,17) 106.353 -DE/DX = 0.0 ! ! A4 A(8,1,12) 110.7445 -DE/DX = 0.0 ! ! A5 A(8,1,17) 112.7394 -DE/DX = 0.0 ! ! A6 A(12,1,17) 108.0653 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.9319 -DE/DX = 0.0 ! ! A8 A(5,2,9) 108.8405 -DE/DX = 0.0 ! ! A9 A(5,2,19) 106.3546 -DE/DX = 0.0 ! ! A10 A(7,2,9) 110.7441 -DE/DX = 0.0 ! ! A11 A(7,2,19) 112.7396 -DE/DX = 0.0 ! ! A12 A(9,2,19) 108.0653 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.4526 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5239 -DE/DX = 0.0 ! ! A15 A(1,3,15) 113.8958 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.9024 -DE/DX = 0.0 ! ! A17 A(4,3,15) 107.1156 -DE/DX = 0.0 ! ! A18 A(5,3,15) 104.9169 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5243 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.4551 -DE/DX = 0.0 ! ! A21 A(2,5,16) 113.8919 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.9018 -DE/DX = 0.0 ! ! A23 A(3,5,16) 104.9173 -DE/DX = 0.0 ! ! A24 A(6,5,16) 107.1166 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.0091 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.9788 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.4863 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.9584 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.4022 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.9354 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.4865 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.0099 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.9789 -DE/DX = 0.0 ! ! A34 A(9,12,13) 111.4022 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9355 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.9573 -DE/DX = 0.0 ! ! A37 A(3,15,21) 109.1097 -DE/DX = 0.0 ! ! A38 A(5,16,21) 109.1097 -DE/DX = 0.0 ! ! A39 A(1,17,18) 121.6978 -DE/DX = 0.0 ! ! A40 A(1,17,19) 114.4097 -DE/DX = 0.0 ! ! A41 A(18,17,19) 123.8864 -DE/DX = 0.0 ! ! A42 A(2,19,17) 114.4098 -DE/DX = 0.0 ! ! A43 A(2,19,20) 121.6977 -DE/DX = 0.0 ! ! A44 A(17,19,20) 123.8863 -DE/DX = 0.0 ! ! A45 A(15,21,16) 108.3206 -DE/DX = 0.0 ! ! A46 A(15,21,22) 109.0664 -DE/DX = 0.0 ! ! A47 A(15,21,23) 110.4965 -DE/DX = 0.0 ! ! A48 A(16,21,22) 109.068 -DE/DX = 0.0 ! ! A49 A(16,21,23) 110.4944 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3617 -DE/DX = 0.0001 ! ! D1 D(8,1,3,4) 55.1911 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2144 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) -64.6674 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 176.6472 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -60.3295 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) 56.7887 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) -67.1464 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) 55.8769 -DE/DX = 0.0 ! ! D9 D(17,1,3,15) 172.9951 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 60.3084 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -61.7865 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -178.1907 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7329 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.1722 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.2321 -DE/DX = 0.0 ! ! D16 D(17,1,12,9) -54.7937 -DE/DX = 0.0 ! ! D17 D(17,1,12,13) -176.8886 -DE/DX = 0.0 ! ! D18 D(17,1,12,14) 66.7071 -DE/DX = 0.0 ! ! D19 D(3,1,17,18) 121.9065 -DE/DX = 0.0 ! ! D20 D(3,1,17,19) -58.959 -DE/DX = 0.0 ! ! D21 D(8,1,17,18) 1.3632 -DE/DX = 0.0 ! ! D22 D(8,1,17,19) -179.5023 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) -121.3664 -DE/DX = 0.0 ! ! D24 D(12,1,17,19) 57.7681 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2104 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -55.1859 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) 64.673 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 60.3348 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -176.6407 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) -56.7818 -DE/DX = 0.0 ! ! D31 D(19,2,5,3) -55.8715 -DE/DX = 0.0 ! ! D32 D(19,2,5,6) 67.153 -DE/DX = 0.0 ! ! D33 D(19,2,5,16) -172.9881 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 61.7853 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 178.1905 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -60.3089 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.1725 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.2327 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7333 -DE/DX = 0.0 ! ! D40 D(19,2,9,10) 176.8884 -DE/DX = 0.0 ! ! D41 D(19,2,9,11) -66.7065 -DE/DX = 0.0 ! ! D42 D(19,2,9,12) 54.7941 -DE/DX = 0.0 ! ! D43 D(5,2,19,17) 58.9584 -DE/DX = 0.0 ! ! D44 D(5,2,19,20) -121.9076 -DE/DX = 0.0 ! ! D45 D(7,2,19,17) 179.5034 -DE/DX = 0.0 ! ! D46 D(7,2,19,20) -1.3626 -DE/DX = 0.0 ! ! D47 D(9,2,19,17) -57.7674 -DE/DX = 0.0 ! ! D48 D(9,2,19,20) 121.3666 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0037 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -121.5669 -DE/DX = 0.0 ! ! D51 D(1,3,5,16) 122.6237 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 121.5564 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) -0.0068 -DE/DX = 0.0 ! ! D54 D(4,3,5,16) -115.8161 -DE/DX = 0.0 ! ! D55 D(15,3,5,2) -122.6353 -DE/DX = 0.0 ! ! D56 D(15,3,5,6) 115.8015 -DE/DX = 0.0 ! ! D57 D(15,3,5,16) -0.0079 -DE/DX = 0.0 ! ! D58 D(1,3,15,21) -108.3162 -DE/DX = 0.0 ! ! D59 D(4,3,15,21) 130.515 -DE/DX = 0.0 ! ! D60 D(5,3,15,21) 11.4398 -DE/DX = 0.0 ! ! D61 D(2,5,16,21) 108.3279 -DE/DX = 0.0 ! ! D62 D(3,5,16,21) -11.4267 -DE/DX = 0.0 ! ! D63 D(6,5,16,21) -130.502 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.6504 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.3143 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.65 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 119.036 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.3133 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -119.0359 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0006 -DE/DX = 0.0 ! ! D73 D(3,15,21,16) -19.0979 -DE/DX = 0.0 ! ! D74 D(3,15,21,22) -137.6886 -DE/DX = 0.0 ! ! D75 D(3,15,21,23) 102.0676 -DE/DX = 0.0 ! ! D76 D(5,16,21,15) 19.0923 -DE/DX = 0.0 ! ! D77 D(5,16,21,22) 137.682 -DE/DX = 0.0 ! ! D78 D(5,16,21,23) -102.0744 -DE/DX = 0.0 ! ! D79 D(1,17,19,2) -0.0005 -DE/DX = 0.0 ! ! D80 D(1,17,19,20) -179.1129 -DE/DX = 0.0 ! ! D81 D(18,17,19,2) 179.1125 -DE/DX = 0.0 ! ! D82 D(18,17,19,20) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791811 -1.295823 -0.024781 2 6 0 -0.792070 1.295604 -0.027128 3 6 0 0.433017 -0.778024 -0.823373 4 1 0 0.405965 -1.187141 -1.838034 5 6 0 0.432889 0.776604 -0.824731 6 1 0 0.405889 1.183935 -1.840113 7 1 0 -0.816355 2.389153 -0.050655 8 1 0 -0.815877 -2.389419 -0.046339 9 6 0 -0.694525 0.778525 1.435145 10 1 0 0.215033 1.178565 1.894936 11 1 0 -1.540772 1.170044 2.008347 12 6 0 -0.694365 -0.776084 1.436547 13 1 0 0.215272 -1.175108 1.897072 14 1 0 -1.540525 -1.166745 2.010463 15 8 0 1.690952 -1.145039 -0.255623 16 8 0 1.690693 1.144831 -0.257447 17 6 0 -2.013766 -0.670571 -0.665184 18 1 0 -2.819405 -1.277006 -1.070761 19 6 0 -2.013896 0.668951 -0.666401 20 1 0 -2.819653 1.274491 -1.073079 21 6 0 2.296214 0.000408 0.306816 22 1 0 3.364446 0.000311 0.057296 23 1 0 2.176847 0.001290 1.403085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591428 0.000000 3 C 1.551151 2.536686 0.000000 4 H 2.175859 3.298286 1.094369 0.000000 5 C 2.536683 1.551147 1.554628 2.209932 0.000000 6 H 3.298350 2.175888 2.209926 2.371076 1.094371 7 H 3.685149 1.094072 3.491280 4.180750 2.181770 8 H 1.094073 3.685149 2.181768 2.479625 3.491276 9 C 2.538458 1.554068 2.965653 3.973489 2.525491 10 H 3.289627 2.173082 3.356331 4.423582 2.757829 11 H 3.282538 2.172436 3.963515 4.913324 3.475120 12 C 1.554060 2.538460 2.525516 3.478875 2.965623 13 H 2.173087 3.289635 2.757881 3.739989 3.356299 14 H 2.172431 3.282549 3.475141 4.312791 3.963495 15 O 2.498027 3.489176 1.428090 2.038869 2.366288 16 O 3.489090 2.497977 2.366303 3.096268 1.428101 17 C 1.514671 2.401145 2.454245 2.738160 2.847085 18 H 2.281571 3.437670 3.299762 3.316593 3.854252 19 C 2.401146 1.514669 2.847061 3.267036 2.454264 20 H 3.437672 2.281568 3.854222 4.129092 3.299787 21 C 3.365423 3.365494 2.314042 3.095755 2.314057 22 H 4.354443 4.354485 3.158269 3.708764 3.158264 23 H 3.540372 3.540512 2.933495 3.879851 2.933542 6 7 8 9 10 6 H 0.000000 7 H 2.479635 0.000000 8 H 4.180812 4.778574 0.000000 9 C 3.478876 2.194668 3.499341 0.000000 10 H 3.739925 2.512889 4.190684 1.094868 0.000000 11 H 4.312809 2.500099 4.173366 1.094524 1.759485 12 C 3.973503 3.499340 2.194667 1.554610 2.204037 13 H 4.423569 4.190686 2.512900 2.204039 2.353674 14 H 4.913366 4.173374 2.500096 2.197905 2.931862 15 O 3.096145 4.338101 2.806505 3.499899 3.493190 16 O 2.038892 2.806490 4.338016 2.947594 2.609877 17 C 3.267167 3.342657 2.184569 2.872569 3.865367 18 H 4.129244 4.300413 2.510185 3.875550 4.902347 19 C 2.738278 2.184569 3.342656 2.483795 3.433406 20 H 3.316725 2.510184 4.300413 3.324656 4.245896 21 C 3.095701 3.939793 3.939683 3.289849 2.870799 22 H 3.708663 4.816359 4.816290 4.356527 3.831971 23 H 3.879854 4.095669 4.095451 2.974878 2.340214 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.931861 1.094871 0.000000 14 H 2.336791 1.094524 1.759474 0.000000 15 O 4.574845 2.947762 2.610102 3.946905 0.000000 16 O 3.946748 3.499718 3.492983 4.574666 2.289871 17 C 3.280145 2.483792 3.433412 2.762107 3.757366 18 H 4.135682 3.324652 4.245901 3.337909 4.585323 19 C 2.762104 2.872573 3.865376 3.280162 4.145503 20 H 3.337908 3.875556 4.902356 4.135703 5.183427 21 C 4.357260 3.289801 2.870727 4.357204 1.412349 22 H 5.407036 4.356498 3.831930 5.406998 2.051909 23 H 3.943731 2.974775 2.340024 3.943611 2.074001 16 17 18 19 20 16 O 0.000000 17 C 4.145473 0.000000 18 H 5.183412 1.086881 0.000000 19 C 3.757350 1.339523 2.144552 0.000000 20 H 4.585334 2.144551 2.551498 1.086881 0.000000 21 C 1.412357 4.468884 5.449685 4.468909 5.449724 22 H 2.051935 5.467836 6.414364 5.467849 6.414387 23 H 2.073981 4.721268 5.719833 4.721320 5.719916 21 22 23 21 C 0.000000 22 H 1.096987 0.000000 23 H 1.102749 1.794866 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 0.797412 1.295724 -0.028232 2 6 0 0.797486 -1.295704 -0.028536 3 6 0 -0.428308 0.777382 -0.825102 4 1 0 -0.402315 1.185698 -1.840113 5 6 0 -0.428291 -0.777246 -0.825235 6 1 0 -0.402408 -1.185379 -1.840323 7 1 0 0.821669 -2.389274 -0.051227 8 1 0 0.821531 2.389300 -0.050678 9 6 0 0.701545 -0.777466 1.433432 10 1 0 -0.207548 -1.177079 1.894513 11 1 0 1.548379 -1.168594 2.006035 12 6 0 0.701496 0.777144 1.433609 13 1 0 -0.207619 1.176595 1.894794 14 1 0 1.548298 1.168197 2.006310 15 8 0 -1.685608 1.144935 -0.256293 16 8 0 -1.685512 -1.144936 -0.256312 17 6 0 2.018636 0.669880 -0.669451 18 1 0 2.823882 1.275938 -1.076370 19 6 0 2.018670 -0.669642 -0.669613 20 1 0 2.823948 -1.275560 -1.076677 21 6 0 -2.290347 -0.000027 0.307698 22 1 0 -3.358846 -0.000050 0.059322 23 1 0 -2.169805 -0.000053 1.403838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115203 1.1809864 1.0821688 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00129 2 2S 0.00003 0.00003 0.00020 -0.00023 0.00056 3 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 4 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00049 -0.00004 -0.00126 0.00329 -0.00682 7 3PX 0.00022 0.00020 0.00031 -0.00184 0.00257 8 3PY -0.00019 0.00004 0.00080 -0.00068 0.00225 9 3PZ -0.00006 -0.00025 -0.00064 -0.00045 0.00021 10 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 11 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 12 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00025 13 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 14 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 15 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00001 -0.00006 0.00000 0.00008 -0.00023 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00042 0.00027 -0.00125 0.00328 0.00682 22 3PX -0.00006 0.00029 0.00031 -0.00183 -0.00257 23 3PY -0.00018 0.00008 -0.00079 0.00067 0.00225 24 3PZ -0.00011 -0.00023 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00001 0.00000 -0.00016 0.70299 -0.70181 32 2S 0.00016 0.00013 -0.00039 0.03515 -0.03652 33 2PX -0.00030 -0.00011 -0.00001 -0.00041 0.00030 34 2PY 0.00012 0.00006 0.00015 -0.00009 -0.00004 35 2PZ 0.00013 0.00004 -0.00001 0.00042 -0.00051 36 3S -0.00200 -0.00064 0.00126 -0.01055 0.02624 37 3PX 0.00143 0.00022 -0.00074 -0.00038 0.00034 38 3PY -0.00035 -0.00028 -0.00050 -0.00064 -0.00514 39 3PZ -0.00054 0.00003 0.00090 -0.00152 0.00480 40 4XX 0.00021 0.00005 0.00011 -0.00615 0.00586 41 4YY 0.00009 -0.00002 -0.00007 -0.00644 0.00581 42 4ZZ 0.00005 0.00001 -0.00005 -0.00609 0.00568 43 4XY -0.00008 -0.00005 0.00003 -0.00006 -0.00001 44 4XZ -0.00008 -0.00003 -0.00014 -0.00009 0.00006 45 4YZ 0.00004 0.00003 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 47 2S 0.00002 0.00009 0.00025 0.00148 -0.00095 48 5 C 1S -0.00001 0.00000 -0.00016 0.70144 0.70336 49 2S -0.00005 0.00020 -0.00039 0.03507 0.03660 50 2PX 0.00017 -0.00027 -0.00001 -0.00041 -0.00030 51 2PY 0.00006 -0.00012 -0.00015 0.00009 -0.00004 52 2PZ -0.00008 0.00011 -0.00001 0.00042 0.00051 53 3S 0.00119 -0.00173 0.00126 -0.01050 -0.02627 54 3PX -0.00100 0.00104 -0.00074 -0.00038 -0.00034 55 3PY -0.00010 0.00044 0.00050 0.00065 -0.00514 56 3PZ 0.00044 -0.00031 0.00090 -0.00151 -0.00481 57 4XX -0.00013 0.00017 0.00011 -0.00613 -0.00588 58 4YY -0.00009 0.00004 -0.00007 -0.00642 -0.00583 59 4ZZ -0.00003 0.00003 -0.00005 -0.00608 -0.00570 60 4XY -0.00003 0.00009 -0.00003 0.00006 -0.00001 61 4XZ 0.00004 -0.00007 -0.00014 -0.00009 -0.00006 62 4YZ 0.00001 -0.00005 0.00001 0.00011 -0.00003 63 6 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 64 2S 0.00004 0.00008 0.00025 0.00147 0.00095 65 7 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 66 2S -0.00003 0.00003 -0.00026 0.00016 0.00019 67 8 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S 0.00004 0.00000 -0.00026 0.00016 -0.00019 69 9 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 70 2S -0.00003 -0.00006 -0.00012 -0.00020 -0.00046 71 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 72 2PY -0.00001 -0.00002 -0.00004 -0.00004 0.00004 73 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00026 74 3S 0.00024 0.00032 0.00102 0.00002 0.00081 75 3PX -0.00020 -0.00001 -0.00031 -0.00055 -0.00164 76 3PY 0.00007 -0.00005 -0.00011 0.00016 0.00106 77 3PZ -0.00023 0.00002 -0.00051 -0.00019 -0.00037 78 4XX -0.00004 0.00000 -0.00008 -0.00006 -0.00011 79 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 81 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 82 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 83 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S -0.00006 0.00005 -0.00009 -0.00002 -0.00019 85 2S 0.00003 -0.00019 -0.00016 -0.00039 -0.00046 86 11 H 1S 0.00003 -0.00003 0.00000 0.00003 0.00009 87 2S 0.00012 -0.00005 0.00017 0.00048 0.00100 88 12 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 90 2PX -0.00005 0.00001 0.00010 0.00012 -0.00015 91 2PY 0.00001 0.00003 0.00004 0.00004 0.00004 92 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00026 93 3S 0.00000 0.00040 0.00102 0.00002 -0.00081 94 3PX 0.00015 -0.00013 -0.00031 -0.00055 0.00164 95 3PY 0.00009 0.00000 0.00011 -0.00016 0.00106 96 3PZ 0.00020 -0.00012 -0.00051 -0.00019 0.00037 97 4XX 0.00003 -0.00003 -0.00008 -0.00006 0.00011 98 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 99 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 100 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 101 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 102 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 103 13 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00019 104 2S -0.00015 -0.00013 -0.00016 -0.00039 0.00046 105 14 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00009 106 2S -0.00013 0.00003 0.00017 0.00049 -0.00100 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1S 1.99223 70 2S 0.68035 71 2PX 0.72683 72 2PY 0.68419 73 2PZ 0.68603 74 3S 0.59556 75 3PX 0.33935 76 3PY 0.27164 77 3PZ 0.27918 78 4XX 0.00595 79 4YY -0.00232 80 4ZZ -0.00199 81 4XY 0.00707 82 4XZ 0.00963 83 4YZ 0.00714 84 10 H 1S 0.53027 85 2S 0.31902 86 11 H 1S 0.53167 87 2S 0.32674 88 12 C 1S 1.99223 89 2S 0.68035 90 2PX 0.72682 91 2PY 0.68418 92 2PZ 0.68604 93 3S 0.59557 94 3PX 0.33935 95 3PY 0.27163 96 3PZ 0.27919 97 4XX 0.00595 98 4YY -0.00232 99 4ZZ -0.00199 100 4XY 0.00706 101 4XZ 0.00964 102 4YZ 0.00715 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53167 106 2S 0.32674 107 15 O 1S 1.99233 108 2S 0.89295 109 2PX 0.89246 110 2PY 0.95955 111 2PZ 1.06571 112 3S 1.01998 113 3PX 0.48927 114 3PY 0.56352 115 3PZ 0.62283 116 4XX 0.00515 117 4YY -0.00267 118 4ZZ -0.00986 119 4XY 0.00757 120 4XZ 0.00338 121 4YZ 0.00547 122 16 O 1S 1.99233 123 2S 0.89295 124 2PX 0.89247 125 2PY 0.95955 126 2PZ 1.06569 127 3S 1.01998 128 3PX 0.48929 129 3PY 0.56353 130 3PZ 0.62281 131 4XX 0.00515 132 4YY -0.00267 133 4ZZ -0.00986 134 4XY 0.00757 135 4XZ 0.00338 136 4YZ 0.00547 137 17 C 1S 1.99207 138 2S 0.70481 139 2PX 0.68837 140 2PY 0.76738 141 2PZ 0.60141 142 3S 0.52880 143 3PX 0.24977 144 3PY 0.19742 145 3PZ 0.37926 146 4XX 0.00056 147 4YY 0.00282 148 4ZZ -0.01856 149 4XY 0.01249 150 4XZ 0.00419 151 4YZ 0.00741 152 18 H 1S 0.53036 153 2S 0.33891 154 19 C 1S 1.99207 155 2S 0.70481 156 2PX 0.68837 157 2PY 0.76738 158 2PZ 0.60141 159 3S 0.52879 160 3PX 0.24977 161 3PY 0.19742 162 3PZ 0.37927 163 4XX 0.00056 164 4YY 0.00282 165 4ZZ -0.01856 166 4XY 0.01249 167 4XZ 0.00419 168 4YZ 0.00741 169 20 H 1S 0.53036 170 2S 0.33891 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72338 174 2PY 0.54087 175 2PZ 0.72454 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23921 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31470 188 23 H 1S 0.54351 189 2S 0.33700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070554 0.009583 0.347119 -0.063397 -0.048200 0.003266 2 C 0.009583 5.070535 -0.048197 0.003265 0.347121 -0.063392 3 C 0.347119 -0.048197 4.895950 0.375348 0.330848 -0.036501 4 H -0.063397 0.003265 0.375348 0.615014 -0.036497 -0.006016 5 C -0.048200 0.347121 0.330848 -0.036497 4.895967 0.375346 6 H 0.003266 -0.063392 -0.036501 -0.006016 0.375346 0.615016 7 H -0.000011 0.370090 0.005516 -0.000168 -0.036973 -0.004994 8 H 0.370089 -0.000011 -0.036974 -0.004994 0.005517 -0.000168 9 C -0.039856 0.345633 -0.024581 0.000110 -0.025787 0.006121 10 H 0.001502 -0.033509 0.002526 -0.000040 -0.009896 0.000255 11 H 0.001613 -0.030501 0.000201 0.000008 0.004510 -0.000159 12 C 0.345632 -0.039857 -0.025785 0.006121 -0.024581 0.000110 13 H -0.033509 0.001503 -0.009894 0.000255 0.002526 -0.000040 14 H -0.030500 0.001613 0.004510 -0.000159 0.000201 0.000008 15 O -0.045176 -0.001097 0.227048 -0.042462 -0.032038 0.002697 16 O -0.001100 -0.045181 -0.032034 0.002697 0.227043 -0.042461 17 C 0.345812 -0.051476 -0.033694 0.002432 -0.017403 0.001584 18 H -0.041981 0.005506 0.002220 0.000333 0.000008 0.000010 19 C -0.051474 0.345825 -0.017402 0.001584 -0.033693 0.002431 20 H 0.005507 -0.041981 0.000008 0.000010 0.002221 0.000333 21 C 0.001076 0.001078 -0.057769 0.005694 -0.057771 0.005693 22 H -0.000426 -0.000426 0.002830 0.000248 0.002828 0.000248 23 H 0.002674 0.002674 0.002012 -0.000608 0.002016 -0.000608 7 8 9 10 11 12 1 C -0.000011 0.370089 -0.039856 0.001502 0.001613 0.345632 2 C 0.370090 -0.000011 0.345633 -0.033509 -0.030501 -0.039857 3 C 0.005516 -0.036974 -0.024581 0.002526 0.000201 -0.025785 4 H -0.000168 -0.004994 0.000110 -0.000040 0.000008 0.006121 5 C -0.036973 0.005517 -0.025787 -0.009896 0.004510 -0.024581 6 H -0.004994 -0.000168 0.006121 0.000255 -0.000159 0.000110 7 H 0.610101 0.000000 -0.040576 -0.001200 -0.002393 0.005162 8 H 0.000000 0.610102 0.005162 -0.000134 -0.000145 -0.040577 9 C -0.040576 0.005162 5.086299 0.362106 0.368587 0.357693 10 H -0.001200 -0.000134 0.362106 0.587253 -0.035695 -0.032807 11 H -0.002393 -0.000145 0.368587 -0.035695 0.591212 -0.030335 12 C 0.005162 -0.040577 0.357693 -0.032807 -0.030335 5.086296 13 H -0.000134 -0.001200 -0.032808 -0.009996 0.004162 0.362107 14 H -0.000145 -0.002393 -0.030335 0.004162 -0.010652 0.368589 15 O -0.000074 0.000839 0.000883 -0.000389 -0.000019 -0.001633 16 O 0.000839 -0.000074 -0.001636 0.009467 0.000158 0.000884 17 C 0.006776 -0.035311 -0.033367 0.000880 0.002125 -0.025713 18 H -0.000131 -0.005881 -0.000176 0.000019 -0.000003 0.003483 19 C -0.035312 0.006776 -0.025714 0.005132 -0.004797 -0.033367 20 H -0.005881 -0.000131 0.003483 -0.000181 0.000493 -0.000176 21 C -0.000360 -0.000360 0.000601 -0.000480 0.000015 0.000602 22 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 23 H 0.000073 0.000073 -0.001132 0.000190 0.000022 -0.001133 13 14 15 16 17 18 1 C -0.033509 -0.030500 -0.045176 -0.001100 0.345812 -0.041981 2 C 0.001503 0.001613 -0.001097 -0.045181 -0.051476 0.005506 3 C -0.009894 0.004510 0.227048 -0.032034 -0.033694 0.002220 4 H 0.000255 -0.000159 -0.042462 0.002697 0.002432 0.000333 5 C 0.002526 0.000201 -0.032038 0.227043 -0.017403 0.000008 6 H -0.000040 0.000008 0.002697 -0.042461 0.001584 0.000010 7 H -0.000134 -0.000145 -0.000074 0.000839 0.006776 -0.000131 8 H -0.001200 -0.002393 0.000839 -0.000074 -0.035311 -0.005881 9 C -0.032808 -0.030335 0.000883 -0.001636 -0.033367 -0.000176 10 H -0.009996 0.004162 -0.000389 0.009467 0.000880 0.000019 11 H 0.004162 -0.010652 -0.000019 0.000158 0.002125 -0.000003 12 C 0.362107 0.368589 -0.001633 0.000884 -0.025713 0.003483 13 H 0.587266 -0.035697 0.009461 -0.000390 0.005132 -0.000181 14 H -0.035697 0.591211 0.000158 -0.000019 -0.004798 0.000493 15 O 0.009461 0.000158 8.257465 -0.048504 0.002474 -0.000051 16 O -0.000390 -0.000019 -0.048504 8.257489 0.000846 0.000003 17 C 0.005132 -0.004798 0.002474 0.000846 4.978403 0.366283 18 H -0.000181 0.000493 -0.000051 0.000003 0.366283 0.592960 19 C 0.000880 0.002125 0.000846 0.002474 0.654523 -0.047069 20 H 0.000019 -0.000003 0.000003 -0.000051 -0.047070 -0.006582 21 C -0.000479 0.000015 0.264211 0.264203 -0.000127 0.000001 22 H 0.000119 -0.000002 -0.033604 -0.033602 0.000015 0.000000 23 H 0.000190 0.000022 -0.053400 -0.053405 -0.000110 0.000000 19 20 21 22 23 1 C -0.051474 0.005507 0.001076 -0.000426 0.002674 2 C 0.345825 -0.041981 0.001078 -0.000426 0.002674 3 C -0.017402 0.000008 -0.057769 0.002830 0.002012 4 H 0.001584 0.000010 0.005694 0.000248 -0.000608 5 C -0.033693 0.002221 -0.057771 0.002828 0.002016 6 H 0.002431 0.000333 0.005693 0.000248 -0.000608 7 H -0.035312 -0.005881 -0.000360 -0.000002 0.000073 8 H 0.006776 -0.000131 -0.000360 -0.000002 0.000073 9 C -0.025714 0.003483 0.000601 0.000148 -0.001132 10 H 0.005132 -0.000181 -0.000480 0.000119 0.000190 11 H -0.004797 0.000493 0.000015 -0.000002 0.000022 12 C -0.033367 -0.000176 0.000602 0.000148 -0.001133 13 H 0.000880 0.000019 -0.000479 0.000119 0.000190 14 H 0.002125 -0.000003 0.000015 -0.000002 0.000022 15 O 0.000846 0.000003 0.264211 -0.033604 -0.053400 16 O 0.002474 -0.000051 0.264203 -0.033602 -0.053405 17 C 0.654523 -0.047070 -0.000127 0.000015 -0.000110 18 H -0.047069 -0.006582 0.000001 0.000000 0.000000 19 C 4.978385 0.366283 -0.000127 0.000015 -0.000110 20 H 0.366283 0.592961 0.000001 0.000000 0.000000 21 C -0.000127 0.000001 4.641950 0.373220 0.352792 22 H 0.000015 0.000000 0.373220 0.617905 -0.073485 23 H -0.000110 0.000000 0.352792 -0.073485 0.701769 Mulliken charges: 1 1 C -0.148798 2 C -0.148796 3 C 0.126695 4 H 0.141224 5 C 0.126688 6 H 0.141223 7 H 0.129801 8 H 0.129800 9 C -0.280856 10 H 0.150716 11 H 0.141594 12 C -0.280860 13 H 0.150709 14 H 0.141595 15 O -0.507638 16 O -0.507646 17 C -0.118217 18 H 0.130734 19 C -0.118212 20 H 0.130734 21 C 0.206321 22 H 0.143706 23 H 0.119485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018998 2 C -0.018996 3 C 0.267918 5 C 0.267911 9 C 0.011453 12 C 0.011444 15 O -0.507638 16 O -0.507646 17 C 0.012517 19 C 0.012522 21 C 0.469511 Electronic spatial extent (au): = 1323.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0001 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5027 XY= 0.0003 XZ= -2.2494 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4215 YY= -1.7996 ZZ= 1.3782 XY= 0.0003 XZ= -2.2494 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0236 YYY= 0.0011 ZZZ= -2.8507 XYY= 8.7965 XXY= -0.0009 XXZ= 1.5940 XZZ= -5.9710 YZZ= -0.0004 YYZ= -2.2179 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7043 YYYY= -446.1389 ZZZZ= -383.2085 XXXY= 0.0034 XXXZ= -18.3440 YYYX= 0.0009 YYYZ= 0.0001 ZZZX= 7.7469 ZZZY= 0.0013 XXYY= -234.1639 XXZZ= -209.6011 YYZZ= -135.7998 XXYZ= 0.0005 YYXZ= -4.0964 ZZXY= -0.0010 N-N= 6.768652248865D+02 E-N=-2.518922684411D+03 KE= 4.960157437643D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025951 2 O -19.151826 29.025935 3 O -10.276279 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082180 2.272907 13 O -0.991859 2.736007 14 O -0.862673 1.369834 15 O -0.752367 1.586313 16 O -0.749561 1.504888 17 O -0.741181 1.507938 18 O -0.641570 1.710409 19 O -0.618470 1.581084 20 O -0.592238 1.505130 21 O -0.587800 1.480897 22 O -0.527941 1.019409 23 O -0.509543 1.090736 24 O -0.497700 1.537381 25 O -0.485262 1.473039 26 O -0.448347 1.147880 27 O -0.437966 1.530509 28 O -0.433317 1.391008 29 O -0.405294 1.380811 30 O -0.405044 1.341052 31 O -0.394952 1.177165 32 O -0.386048 1.201124 33 O -0.376010 1.489381 34 O -0.351924 1.595988 35 O -0.335968 2.232481 36 O -0.323678 1.652609 37 O -0.307107 1.458536 38 O -0.299960 1.564018 39 O -0.262197 2.081955 40 O -0.261260 1.597106 41 O -0.237733 1.751494 42 V 0.012001 1.420131 43 V 0.081308 0.928621 44 V 0.101526 1.057206 45 V 0.109085 0.991372 46 V 0.130884 1.875006 47 V 0.135917 1.155864 48 V 0.140623 1.546529 49 V 0.144996 1.066049 50 V 0.154699 1.194879 51 V 0.171915 1.351361 52 V 0.173280 1.563117 53 V 0.176102 1.276544 54 V 0.202035 1.723126 55 V 0.205304 1.205824 56 V 0.210669 1.601317 57 V 0.220241 1.666745 58 V 0.223649 1.690859 59 V 0.227629 1.186328 60 V 0.239907 1.564295 61 V 0.246738 1.897586 62 V 0.255221 1.660868 63 V 0.280589 1.671448 64 V 0.317103 2.495757 65 V 0.345306 1.893903 66 V 0.398420 2.188041 67 V 0.422394 2.115123 68 V 0.487669 1.683484 69 V 0.500292 1.874909 70 V 0.516239 1.797131 71 V 0.538635 1.935766 72 V 0.552036 2.649906 73 V 0.555048 2.022796 74 V 0.564199 2.301625 75 V 0.595793 2.315346 76 V 0.595978 2.435887 77 V 0.611270 2.342564 78 V 0.622506 2.207586 79 V 0.635244 2.521471 80 V 0.640671 2.283222 81 V 0.667167 2.358597 82 V 0.675205 2.460644 83 V 0.678651 2.701698 84 V 0.710875 2.371450 85 V 0.711419 2.257593 86 V 0.768234 2.206742 87 V 0.784680 2.153946 88 V 0.807886 2.693035 89 V 0.810953 2.249277 90 V 0.825027 2.395187 91 V 0.831579 2.609388 92 V 0.845349 2.784553 93 V 0.848273 2.792871 94 V 0.852544 2.492561 95 V 0.864612 2.688583 96 V 0.867537 2.607173 97 V 0.880281 2.586371 98 V 0.898997 2.533278 99 V 0.916034 2.689551 100 V 0.920730 2.403199 101 V 0.933696 2.518050 102 V 0.940883 2.862091 103 V 0.948589 2.797675 104 V 0.963654 2.540218 105 V 1.026811 2.600025 106 V 1.032064 2.802295 107 V 1.087935 2.312703 108 V 1.106557 2.872489 109 V 1.112234 3.112433 110 V 1.160041 2.386192 111 V 1.174799 2.557164 112 V 1.198251 2.562505 113 V 1.213514 2.288471 114 V 1.256040 2.482517 115 V 1.304698 2.608995 116 V 1.330206 2.550710 117 V 1.373041 2.939007 118 V 1.392210 2.868401 119 V 1.485254 2.626410 120 V 1.488908 2.678646 121 V 1.532449 2.725646 122 V 1.583309 2.743494 123 V 1.608987 2.758659 124 V 1.626652 2.900472 125 V 1.638736 2.834856 126 V 1.671438 2.897475 127 V 1.699201 2.985531 128 V 1.712291 3.009347 129 V 1.743274 2.988638 130 V 1.766140 3.038883 131 V 1.771464 3.105991 132 V 1.781178 3.047478 133 V 1.835455 3.347738 134 V 1.837237 3.057175 135 V 1.871273 3.326297 136 V 1.905991 3.274541 137 V 1.925470 3.387381 138 V 1.932739 3.290501 139 V 1.997073 3.525068 140 V 2.011354 3.877073 141 V 2.014799 3.693342 142 V 2.021777 3.390634 143 V 2.051481 3.637669 144 V 2.056791 3.502405 145 V 2.072628 3.515847 146 V 2.096431 3.527813 147 V 2.124970 3.542134 148 V 2.129598 3.629488 149 V 2.187373 3.452652 150 V 2.210561 3.741698 151 V 2.216176 3.873992 152 V 2.244076 3.806139 153 V 2.263052 3.674857 154 V 2.310625 3.759551 155 V 2.366546 3.767906 156 V 2.373208 3.814508 157 V 2.391219 3.785315 158 V 2.412343 3.733839 159 V 2.441155 4.009329 160 V 2.463039 3.895620 161 V 2.468372 3.929079 162 V 2.488342 3.944737 163 V 2.544562 3.988163 164 V 2.572873 4.036095 165 V 2.623861 4.313219 166 V 2.669988 4.162926 167 V 2.676461 4.200253 168 V 2.695469 4.183632 169 V 2.706655 4.236235 170 V 2.726966 4.238464 171 V 2.777131 4.474558 172 V 2.821767 4.340511 173 V 2.825685 4.374269 174 V 2.868959 4.647939 175 V 2.898674 4.626145 176 V 2.926760 4.663675 177 V 2.990732 4.591586 178 V 3.155968 5.126552 179 V 4.018684 10.854004 180 V 4.174555 10.154316 181 V 4.213945 10.609884 182 V 4.268069 10.215039 183 V 4.274128 10.388661 184 V 4.414548 10.638102 185 V 4.428030 10.558981 186 V 4.560052 10.554787 187 V 4.564674 10.637072 188 V 4.712798 11.132457 189 V 5.031567 12.107948 Total kinetic energy from orbitals= 4.960157437643D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|HA3915|19- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7918113763,- 1.2958231401,-0.0247814533|C,-0.7920701088,1.2956036644,-0.027127893|C ,0.4330165833,-0.7780237753,-0.8233734093|H,0.4059645982,-1.1871410477 ,-1.8380337355|C,0.4328887073,0.7766036965,-0.8247310516|H,0.405889294 2,1.1839345382,-1.8401125215|H,-0.8163548182,2.3891534544,-0.050655050 3|H,-0.8158772228,-2.3894186337,-0.0463392752|C,-0.6945250293,0.778524 9891,1.4351447626|H,0.2150333829,1.1785646887,1.8949355808|H,-1.540771 9609,1.170044298,2.0083467816|C,-0.694365007,-0.7760844259,1.436546666 2|H,0.2152715451,-1.1751079543,1.8970715882|H,-1.540525236,-1.16674541 83,2.010463433|O,1.6909518395,-1.1450393809,-0.2556230113|O,1.69069270 74,1.1448308489,-0.2574466753|C,-2.0137662343,-0.670570937,-0.66518355 58|H,-2.819405002,-1.2770059016,-1.0707614006|C,-2.0138956677,0.668951 234,-0.6664010307|H,-2.8196526927,1.2744914524,-1.0730792683|C,2.29621 38888,0.0004084615,0.3068164629|H,3.3644460932,0.000311116,0.057295763 |H,2.1768467159,0.0012901729,1.4030852935||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.58488|RMSD=8.165e-009|RMSF=5.789e-005|Dipole=-0.548983 4,-0.0000334,0.0426164|Quadrupole=0.3169303,-1.3379724,1.0210421,0.001 6271,1.6731287,0.0018762|PG=C01 [X(C9H12O2)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 8 minutes 40.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 12:22:14 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\2\exo b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7918113763,-1.2958231401,-0.0247814533 C,0,-0.7920701088,1.2956036644,-0.027127893 C,0,0.4330165833,-0.7780237753,-0.8233734093 H,0,0.4059645982,-1.1871410477,-1.8380337355 C,0,0.4328887073,0.7766036965,-0.8247310516 H,0,0.4058892942,1.1839345382,-1.8401125215 H,0,-0.8163548182,2.3891534544,-0.0506550503 H,0,-0.8158772228,-2.3894186337,-0.0463392752 C,0,-0.6945250293,0.7785249891,1.4351447626 H,0,0.2150333829,1.1785646887,1.8949355808 H,0,-1.5407719609,1.170044298,2.0083467816 C,0,-0.694365007,-0.7760844259,1.4365466662 H,0,0.2152715451,-1.1751079543,1.8970715882 H,0,-1.540525236,-1.1667454183,2.010463433 O,0,1.6909518395,-1.1450393809,-0.2556230113 O,0,1.6906927074,1.1448308489,-0.2574466753 C,0,-2.0137662343,-0.670570937,-0.6651835558 H,0,-2.819405002,-1.2770059016,-1.0707614006 C,0,-2.0138956677,0.668951234,-0.6664010307 H,0,-2.8196526927,1.2744914524,-1.0730792683 C,0,2.2962138888,0.0004084615,0.3068164629 H,0,3.3644460932,0.000311116,0.057295763 H,0,2.1768467159,0.0012901729,1.4030852935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5512 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5541 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5511 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(2,19) 1.5147 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5546 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.4281 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4123 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.3395 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 109.9314 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 108.8422 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 106.353 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 110.7445 calculate D2E/DX2 analytically ! ! A5 A(8,1,17) 112.7394 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 108.0653 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 109.9319 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 108.8405 calculate D2E/DX2 analytically ! ! A9 A(5,2,19) 106.3546 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 110.7441 calculate D2E/DX2 analytically ! ! A11 A(7,2,19) 112.7396 calculate D2E/DX2 analytically ! ! A12 A(9,2,19) 108.0653 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.4526 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.5239 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 113.8958 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.9024 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 107.1156 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 104.9169 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.5243 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.4551 calculate D2E/DX2 analytically ! ! A21 A(2,5,16) 113.8919 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.9018 calculate D2E/DX2 analytically ! ! A23 A(3,5,16) 104.9173 calculate D2E/DX2 analytically ! ! A24 A(6,5,16) 107.1166 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.0091 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 108.9788 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 109.4863 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.9584 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 111.4022 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.9354 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 109.4865 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 109.0099 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 108.9789 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 111.4022 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.9355 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.9573 calculate D2E/DX2 analytically ! ! A37 A(3,15,21) 109.1097 calculate D2E/DX2 analytically ! ! A38 A(5,16,21) 109.1097 calculate D2E/DX2 analytically ! ! A39 A(1,17,18) 121.6978 calculate D2E/DX2 analytically ! ! A40 A(1,17,19) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 123.8864 calculate D2E/DX2 analytically ! ! A42 A(2,19,17) 114.4098 calculate D2E/DX2 analytically ! ! A43 A(2,19,20) 121.6977 calculate D2E/DX2 analytically ! ! A44 A(17,19,20) 123.8863 calculate D2E/DX2 analytically ! ! A45 A(15,21,16) 108.3206 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 109.0664 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 110.4965 calculate D2E/DX2 analytically ! ! A48 A(16,21,22) 109.068 calculate D2E/DX2 analytically ! ! A49 A(16,21,23) 110.4944 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3617 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 55.1911 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.2144 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) -64.6674 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 176.6472 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -60.3295 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) 56.7887 calculate D2E/DX2 analytically ! ! D7 D(17,1,3,4) -67.1464 calculate D2E/DX2 analytically ! ! D8 D(17,1,3,5) 55.8769 calculate D2E/DX2 analytically ! ! D9 D(17,1,3,15) 172.9951 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 60.3084 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -61.7865 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -178.1907 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.7329 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 59.1722 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.2321 calculate D2E/DX2 analytically ! ! D16 D(17,1,12,9) -54.7937 calculate D2E/DX2 analytically ! ! D17 D(17,1,12,13) -176.8886 calculate D2E/DX2 analytically ! ! D18 D(17,1,12,14) 66.7071 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,18) 121.9065 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,19) -58.959 calculate D2E/DX2 analytically ! ! D21 D(8,1,17,18) 1.3632 calculate D2E/DX2 analytically ! ! D22 D(8,1,17,19) -179.5023 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) -121.3664 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,19) 57.7681 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2104 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -55.1859 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) 64.673 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 60.3348 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -176.6407 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) -56.7818 calculate D2E/DX2 analytically ! ! D31 D(19,2,5,3) -55.8715 calculate D2E/DX2 analytically ! ! D32 D(19,2,5,6) 67.153 calculate D2E/DX2 analytically ! ! D33 D(19,2,5,16) -172.9881 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 61.7853 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 178.1905 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -60.3089 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -59.1725 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.2327 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.7333 calculate D2E/DX2 analytically ! ! D40 D(19,2,9,10) 176.8884 calculate D2E/DX2 analytically ! ! D41 D(19,2,9,11) -66.7065 calculate D2E/DX2 analytically ! ! D42 D(19,2,9,12) 54.7941 calculate D2E/DX2 analytically ! ! D43 D(5,2,19,17) 58.9584 calculate D2E/DX2 analytically ! ! D44 D(5,2,19,20) -121.9076 calculate D2E/DX2 analytically ! ! D45 D(7,2,19,17) 179.5034 calculate D2E/DX2 analytically ! ! D46 D(7,2,19,20) -1.3626 calculate D2E/DX2 analytically ! ! D47 D(9,2,19,17) -57.7674 calculate D2E/DX2 analytically ! ! D48 D(9,2,19,20) 121.3666 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0037 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -121.5669 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,16) 122.6237 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 121.5564 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) -0.0068 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,16) -115.8161 calculate D2E/DX2 analytically ! ! D55 D(15,3,5,2) -122.6353 calculate D2E/DX2 analytically ! ! D56 D(15,3,5,6) 115.8015 calculate D2E/DX2 analytically ! ! D57 D(15,3,5,16) -0.0079 calculate D2E/DX2 analytically ! ! D58 D(1,3,15,21) -108.3162 calculate D2E/DX2 analytically ! ! D59 D(4,3,15,21) 130.515 calculate D2E/DX2 analytically ! ! D60 D(5,3,15,21) 11.4398 calculate D2E/DX2 analytically ! ! D61 D(2,5,16,21) 108.3279 calculate D2E/DX2 analytically ! ! D62 D(3,5,16,21) -11.4267 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,21) -130.502 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0003 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 120.6504 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.3143 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -120.65 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 119.036 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.3133 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -119.0359 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0006 calculate D2E/DX2 analytically ! ! D73 D(3,15,21,16) -19.0979 calculate D2E/DX2 analytically ! ! D74 D(3,15,21,22) -137.6886 calculate D2E/DX2 analytically ! ! D75 D(3,15,21,23) 102.0676 calculate D2E/DX2 analytically ! ! D76 D(5,16,21,15) 19.0923 calculate D2E/DX2 analytically ! ! D77 D(5,16,21,22) 137.682 calculate D2E/DX2 analytically ! ! D78 D(5,16,21,23) -102.0744 calculate D2E/DX2 analytically ! ! D79 D(1,17,19,2) -0.0005 calculate D2E/DX2 analytically ! ! D80 D(1,17,19,20) -179.1129 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,2) 179.1125 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,20) 0.0001 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791811 -1.295823 -0.024781 2 6 0 -0.792070 1.295604 -0.027128 3 6 0 0.433017 -0.778024 -0.823373 4 1 0 0.405965 -1.187141 -1.838034 5 6 0 0.432889 0.776604 -0.824731 6 1 0 0.405889 1.183935 -1.840113 7 1 0 -0.816355 2.389153 -0.050655 8 1 0 -0.815877 -2.389419 -0.046339 9 6 0 -0.694525 0.778525 1.435145 10 1 0 0.215033 1.178565 1.894936 11 1 0 -1.540772 1.170044 2.008347 12 6 0 -0.694365 -0.776084 1.436547 13 1 0 0.215272 -1.175108 1.897072 14 1 0 -1.540525 -1.166745 2.010463 15 8 0 1.690952 -1.145039 -0.255623 16 8 0 1.690693 1.144831 -0.257447 17 6 0 -2.013766 -0.670571 -0.665184 18 1 0 -2.819405 -1.277006 -1.070761 19 6 0 -2.013896 0.668951 -0.666401 20 1 0 -2.819653 1.274491 -1.073079 21 6 0 2.296214 0.000408 0.306816 22 1 0 3.364446 0.000311 0.057296 23 1 0 2.176847 0.001290 1.403085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591428 0.000000 3 C 1.551151 2.536686 0.000000 4 H 2.175859 3.298286 1.094369 0.000000 5 C 2.536683 1.551147 1.554628 2.209932 0.000000 6 H 3.298350 2.175888 2.209926 2.371076 1.094371 7 H 3.685149 1.094072 3.491280 4.180750 2.181770 8 H 1.094073 3.685149 2.181768 2.479625 3.491276 9 C 2.538458 1.554068 2.965653 3.973489 2.525491 10 H 3.289627 2.173082 3.356331 4.423582 2.757829 11 H 3.282538 2.172436 3.963515 4.913324 3.475120 12 C 1.554060 2.538460 2.525516 3.478875 2.965623 13 H 2.173087 3.289635 2.757881 3.739989 3.356299 14 H 2.172431 3.282549 3.475141 4.312791 3.963495 15 O 2.498027 3.489176 1.428090 2.038869 2.366288 16 O 3.489090 2.497977 2.366303 3.096268 1.428101 17 C 1.514671 2.401145 2.454245 2.738160 2.847085 18 H 2.281571 3.437670 3.299762 3.316593 3.854252 19 C 2.401146 1.514669 2.847061 3.267036 2.454264 20 H 3.437672 2.281568 3.854222 4.129092 3.299787 21 C 3.365423 3.365494 2.314042 3.095755 2.314057 22 H 4.354443 4.354485 3.158269 3.708764 3.158264 23 H 3.540372 3.540512 2.933495 3.879851 2.933542 6 7 8 9 10 6 H 0.000000 7 H 2.479635 0.000000 8 H 4.180812 4.778574 0.000000 9 C 3.478876 2.194668 3.499341 0.000000 10 H 3.739925 2.512889 4.190684 1.094868 0.000000 11 H 4.312809 2.500099 4.173366 1.094524 1.759485 12 C 3.973503 3.499340 2.194667 1.554610 2.204037 13 H 4.423569 4.190686 2.512900 2.204039 2.353674 14 H 4.913366 4.173374 2.500096 2.197905 2.931862 15 O 3.096145 4.338101 2.806505 3.499899 3.493190 16 O 2.038892 2.806490 4.338016 2.947594 2.609877 17 C 3.267167 3.342657 2.184569 2.872569 3.865367 18 H 4.129244 4.300413 2.510185 3.875550 4.902347 19 C 2.738278 2.184569 3.342656 2.483795 3.433406 20 H 3.316725 2.510184 4.300413 3.324656 4.245896 21 C 3.095701 3.939793 3.939683 3.289849 2.870799 22 H 3.708663 4.816359 4.816290 4.356527 3.831971 23 H 3.879854 4.095669 4.095451 2.974878 2.340214 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.931861 1.094871 0.000000 14 H 2.336791 1.094524 1.759474 0.000000 15 O 4.574845 2.947762 2.610102 3.946905 0.000000 16 O 3.946748 3.499718 3.492983 4.574666 2.289871 17 C 3.280145 2.483792 3.433412 2.762107 3.757366 18 H 4.135682 3.324652 4.245901 3.337909 4.585323 19 C 2.762104 2.872573 3.865376 3.280162 4.145503 20 H 3.337908 3.875556 4.902356 4.135703 5.183427 21 C 4.357260 3.289801 2.870727 4.357204 1.412349 22 H 5.407036 4.356498 3.831930 5.406998 2.051909 23 H 3.943731 2.974775 2.340024 3.943611 2.074001 16 17 18 19 20 16 O 0.000000 17 C 4.145473 0.000000 18 H 5.183412 1.086881 0.000000 19 C 3.757350 1.339523 2.144552 0.000000 20 H 4.585334 2.144551 2.551498 1.086881 0.000000 21 C 1.412357 4.468884 5.449685 4.468909 5.449724 22 H 2.051935 5.467836 6.414364 5.467849 6.414387 23 H 2.073981 4.721268 5.719833 4.721320 5.719916 21 22 23 21 C 0.000000 22 H 1.096987 0.000000 23 H 1.102749 1.794866 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 0.797412 1.295724 -0.028232 2 6 0 0.797486 -1.295704 -0.028536 3 6 0 -0.428308 0.777382 -0.825102 4 1 0 -0.402315 1.185698 -1.840113 5 6 0 -0.428291 -0.777246 -0.825235 6 1 0 -0.402408 -1.185379 -1.840323 7 1 0 0.821669 -2.389274 -0.051227 8 1 0 0.821531 2.389300 -0.050678 9 6 0 0.701545 -0.777466 1.433432 10 1 0 -0.207548 -1.177079 1.894513 11 1 0 1.548379 -1.168594 2.006035 12 6 0 0.701496 0.777144 1.433609 13 1 0 -0.207619 1.176595 1.894794 14 1 0 1.548298 1.168197 2.006310 15 8 0 -1.685608 1.144935 -0.256293 16 8 0 -1.685512 -1.144936 -0.256312 17 6 0 2.018636 0.669880 -0.669451 18 1 0 2.823882 1.275938 -1.076370 19 6 0 2.018670 -0.669642 -0.669613 20 1 0 2.823948 -1.275560 -1.076677 21 6 0 -2.290347 -0.000027 0.307698 22 1 0 -3.358846 -0.000050 0.059322 23 1 0 -2.169805 -0.000053 1.403838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115203 1.1809864 1.0821688 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.506890065481 2.448563228901 -0.053351211538 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 1.506890065481 2.448563228901 -0.053351211538 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 1.506890065481 2.448563228901 -0.053351211538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.506890065481 2.448563228901 -0.053351211538 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.507030416127 -2.448525721231 -0.053925660858 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 1.507030416127 -2.448525721231 -0.053925660858 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 1.507030416127 -2.448525721231 -0.053925660858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.507030416127 -2.448525721231 -0.053925660858 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.809384617804 1.469039537909 -1.559217326043 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 -0.809384617804 1.469039537909 -1.559217326043 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 -0.809384617804 1.469039537909 -1.559217326043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.809384617804 1.469039537909 -1.559217326043 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.760265182909 2.240643967709 -3.477309989007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.760265182909 2.240643967709 -3.477309989007 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.809351984954 -1.468781741667 -1.559467376028 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 16 SP 3 bf 49 - 52 -0.809351984954 -1.468781741667 -1.559467376028 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 17 SP 1 bf 53 - 56 -0.809351984954 -1.468781741667 -1.559467376028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.809351984954 -1.468781741667 -1.559467376028 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.760441683285 -2.240041233127 -3.477706511046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.760441683285 -2.240041233127 -3.477706511046 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.552729083135 -4.515072993440 -0.096805746761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.552729083135 -4.515072993440 -0.096805746761 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.552469320641 4.515123223831 -0.095767332774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.552469320641 4.515123223831 -0.095767332774 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.325728146685 -1.469197846053 2.708794113171 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 C9 Shell 26 SP 3 bf 70 - 73 1.325728146685 -1.469197846053 2.708794113171 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 C9 Shell 27 SP 1 bf 74 - 77 1.325728146685 -1.469197846053 2.708794113171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.325728146685 -1.469197846053 2.708794113171 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.392208722050 -2.224356111408 3.580110601617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.392208722050 -2.224356111408 3.580110601617 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.926011502445 -2.208321752875 3.790856825189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.926011502445 -2.208321752875 3.790856825189 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.325634853284 1.468589381513 2.709127896680 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 C12 Shell 34 SP 3 bf 89 - 92 1.325634853284 1.468589381513 2.709127896680 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 C12 Shell 35 SP 1 bf 93 - 96 1.325634853284 1.468589381513 2.709127896680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.325634853284 1.468589381513 2.709127896680 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.392342171759 2.223442410928 3.580641509781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.392342171759 2.223442410928 3.580641509781 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.925859592127 2.207572644064 3.791376322024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.925859592127 2.207572644064 3.791376322024 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.185337438622 2.163612854662 -0.484323826935 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 O15 Shell 42 SP 3 bf 108 - 111 -3.185337438622 2.163612854662 -0.484323826935 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 O15 Shell 43 SP 1 bf 112 - 115 -3.185337438622 2.163612854662 -0.484323826935 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.185337438622 2.163612854662 -0.484323826935 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.185155263480 -2.163616155617 -0.484359574903 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 O16 Shell 46 SP 3 bf 123 - 126 -3.185155263480 -2.163616155617 -0.484359574903 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 O16 Shell 47 SP 1 bf 127 - 130 -3.185155263480 -2.163616155617 -0.484359574903 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.185155263480 -2.163616155617 -0.484359574903 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 3.814668374824 1.265890237817 -1.265078852445 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 C17 Shell 50 SP 3 bf 138 - 141 3.814668374824 1.265890237817 -1.265078852445 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 C17 Shell 51 SP 1 bf 142 - 145 3.814668374824 1.265890237817 -1.265078852445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 3.814668374824 1.265890237817 -1.265078852445 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.336362906387 2.411173608911 -2.034044680200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.336362906387 2.411173608911 -2.034044680200 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 3.814732774833 -1.265440852406 -1.265384449319 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 56 SP 3 bf 155 - 158 3.814732774833 -1.265440852406 -1.265384449319 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 57 SP 1 bf 159 - 162 3.814732774833 -1.265440852406 -1.265384449319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 3.814732774833 -1.265440852406 -1.265384449319 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.336487746903 -2.410459594556 -2.034624592993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.336487746903 -2.410459594556 -2.034624592993 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.328128788350 -0.000050185343 0.581464240387 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 C21 Shell 62 SP 3 bf 172 - 175 -4.328128788350 -0.000050185343 0.581464240387 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 C21 Shell 63 SP 1 bf 176 - 179 -4.328128788350 -0.000050185343 0.581464240387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.328128788350 -0.000050185343 0.581464240387 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.347299441673 -0.000094442219 0.112102807677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.347299441673 -0.000094442219 0.112102807677 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.100336773920 -0.000099556814 2.652869757155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.100336773920 -0.000099556814 2.652869757155 0.1612777588D+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 676.8652248865 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\TSLAB\exercise\2\exo b3lyp.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) = -500.584879967 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-13 5.73D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17192 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21351 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21618 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82569 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00129 2 2S 0.00003 0.00003 0.00020 -0.00023 0.00056 3 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 4 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00049 -0.00004 -0.00126 0.00329 -0.00682 7 3PX 0.00022 0.00020 0.00031 -0.00184 0.00257 8 3PY -0.00019 0.00004 0.00080 -0.00068 0.00225 9 3PZ -0.00005 -0.00025 -0.00064 -0.00045 0.00021 10 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 11 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 12 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00025 13 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 14 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 15 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 17 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 18 2PX 0.00001 -0.00005 0.00000 0.00008 -0.00023 19 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 20 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 21 3S -0.00042 0.00027 -0.00125 0.00328 0.00682 22 3PX -0.00006 0.00029 0.00031 -0.00183 -0.00257 23 3PY -0.00018 0.00008 -0.00079 0.00067 0.00225 24 3PZ -0.00011 -0.00023 -0.00064 -0.00045 -0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 28 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 30 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00001 0.00000 -0.00016 0.70298 -0.70181 32 2S 0.00016 0.00013 -0.00039 0.03515 -0.03652 33 2PX -0.00030 -0.00011 -0.00001 -0.00041 0.00030 34 2PY 0.00012 0.00006 0.00015 -0.00009 -0.00004 35 2PZ 0.00013 0.00004 -0.00001 0.00042 -0.00051 36 3S -0.00199 -0.00066 0.00126 -0.01055 0.02624 37 3PX 0.00142 0.00023 -0.00074 -0.00038 0.00034 38 3PY -0.00035 -0.00028 -0.00050 -0.00064 -0.00514 39 3PZ -0.00054 0.00002 0.00090 -0.00152 0.00480 40 4XX 0.00021 0.00005 0.00011 -0.00615 0.00586 41 4YY 0.00009 -0.00002 -0.00007 -0.00644 0.00581 42 4ZZ 0.00005 0.00001 -0.00005 -0.00609 0.00568 43 4XY -0.00008 -0.00005 0.00003 -0.00006 -0.00001 44 4XZ -0.00008 -0.00003 -0.00014 -0.00009 0.00006 45 4YZ 0.00004 0.00003 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 47 2S 0.00001 0.00009 0.00025 0.00148 -0.00095 48 5 C 1S -0.00001 0.00000 -0.00016 0.70145 0.70335 49 2S -0.00005 0.00020 -0.00039 0.03507 0.03660 50 2PX 0.00018 -0.00027 -0.00001 -0.00041 -0.00030 51 2PY 0.00006 -0.00012 -0.00015 0.00009 -0.00004 52 2PZ -0.00008 0.00011 -0.00001 0.00042 0.00051 53 3S 0.00120 -0.00172 0.00126 -0.01050 -0.02627 54 3PX -0.00100 0.00104 -0.00074 -0.00038 -0.00034 55 3PY -0.00011 0.00043 0.00050 0.00065 -0.00514 56 3PZ 0.00044 -0.00030 0.00090 -0.00151 -0.00481 57 4XX -0.00013 0.00017 0.00011 -0.00613 -0.00588 58 4YY -0.00009 0.00004 -0.00007 -0.00642 -0.00583 59 4ZZ -0.00003 0.00003 -0.00005 -0.00608 -0.00570 60 4XY -0.00003 0.00009 -0.00003 0.00006 -0.00001 61 4XZ 0.00004 -0.00007 -0.00014 -0.00009 -0.00006 62 4YZ 0.00001 -0.00005 0.00001 0.00011 -0.00003 63 6 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 64 2S 0.00004 0.00008 0.00025 0.00147 0.00095 65 7 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 66 2S -0.00003 0.00002 -0.00026 0.00016 0.00019 67 8 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 68 2S 0.00004 0.00000 -0.00026 0.00016 -0.00019 69 9 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 70 2S -0.00003 -0.00006 -0.00012 -0.00020 -0.00046 71 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 72 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 73 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00026 74 3S 0.00024 0.00032 0.00102 0.00002 0.00081 75 3PX -0.00019 -0.00001 -0.00031 -0.00055 -0.00164 76 3PY 0.00007 -0.00005 -0.00011 0.00016 0.00106 77 3PZ -0.00023 0.00002 -0.00051 -0.00019 -0.00037 78 4XX -0.00004 -0.00001 -0.00008 -0.00006 -0.00011 79 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 81 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 82 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 83 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S -0.00006 0.00005 -0.00009 -0.00002 -0.00019 85 2S 0.00004 -0.00019 -0.00016 -0.00039 -0.00046 86 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 87 2S 0.00012 -0.00005 0.00017 0.00048 0.00100 88 12 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 90 2PX -0.00005 0.00001 0.00010 0.00012 -0.00015 91 2PY 0.00001 0.00003 0.00004 0.00004 0.00004 92 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00026 93 3S 0.00000 0.00040 0.00102 0.00002 -0.00081 94 3PX 0.00015 -0.00013 -0.00031 -0.00055 0.00164 95 3PY 0.00009 0.00000 0.00011 -0.00016 0.00106 96 3PZ 0.00020 -0.00012 -0.00051 -0.00019 0.00037 97 4XX 0.00003 -0.00003 -0.00008 -0.00006 0.00011 98 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 99 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 100 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 101 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 102 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 103 13 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00019 104 2S -0.00014 -0.00013 -0.00016 -0.00039 0.00046 105 14 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00009 106 2S -0.00013 0.00003 0.00017 0.00049 -0.00100 107 15 O 1S 0.88763 0.44447 -0.00008 -0.00007 0.00019 108 2S 0.02296 0.01156 -0.00003 -0.00010 0.00066 109 2PX 0.00029 0.00014 0.00010 -0.00009 0.00006 110 2PY -0.00074 -0.00035 0.00002 -0.00001 -0.00002 111 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 112 3S 0.01196 0.00587 0.00133 0.00109 -0.00555 113 3PX 0.00038 0.00009 -0.00062 0.00055 -0.00151 114 3PY -0.00034 -0.00029 0.00027 0.00042 0.00060 115 3PZ -0.00009 -0.00006 0.00032 -0.00027 0.00005 116 4XX -0.00740 -0.00368 -0.00018 -0.00036 0.00054 117 4YY -0.00741 -0.00377 -0.00050 -0.00005 0.00049 118 4ZZ -0.00737 -0.00368 0.00000 -0.00017 0.00042 119 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 120 4XZ 0.00002 0.00004 0.00017 0.00023 -0.00029 121 4YZ 0.00002 0.00001 0.00022 -0.00002 0.00009 122 16 O 1S -0.44446 0.88764 -0.00008 -0.00007 -0.00019 123 2S -0.01146 0.02302 -0.00003 -0.00010 -0.00066 124 2PX -0.00015 0.00029 0.00010 -0.00009 -0.00006 125 2PY -0.00039 0.00073 -0.00002 0.00001 -0.00002 126 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 127 3S -0.00606 0.01187 0.00133 0.00108 0.00556 128 3PX -0.00025 0.00030 -0.00062 0.00055 0.00151 129 3PY -0.00009 0.00043 -0.00027 -0.00042 0.00060 130 3PZ 0.00003 -0.00010 0.00032 -0.00027 -0.00005 131 4XX 0.00372 -0.00738 -0.00018 -0.00036 -0.00054 132 4YY 0.00368 -0.00746 -0.00050 -0.00005 -0.00049 133 4ZZ 0.00370 -0.00736 0.00000 -0.00017 -0.00042 134 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 135 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 136 4YZ 0.00001 -0.00002 -0.00022 0.00002 0.00009 137 17 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 138 2S 0.00013 0.00005 -0.00009 -0.00022 0.00022 139 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 140 2PY 0.00000 -0.00002 0.00005 0.00002 0.00004 141 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 142 3S -0.00111 -0.00012 0.00015 0.00059 0.00007 143 3PX 0.00064 0.00005 -0.00033 -0.00023 0.00018 144 3PY 0.00026 -0.00015 -0.00029 0.00011 -0.00053 145 3PZ -0.00019 0.00002 0.00014 0.00008 -0.00009 146 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 147 4YY 0.00004 0.00001 -0.00002 -0.00005 0.00014 148 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 149 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 150 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 151 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 152 18 H 1S -0.00001 0.00002 0.00004 0.00001 0.00001 153 2S -0.00018 0.00002 0.00018 0.00000 0.00004 154 19 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 155 2S -0.00008 0.00012 -0.00009 -0.00022 -0.00022 156 2PX 0.00002 -0.00003 0.00002 0.00007 0.00009 157 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 158 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 159 3S 0.00082 -0.00076 0.00015 0.00059 -0.00006 160 3PX -0.00048 0.00043 -0.00033 -0.00023 -0.00018 161 3PY 0.00029 -0.00004 0.00029 -0.00011 -0.00053 162 3PZ 0.00017 -0.00010 0.00014 0.00008 0.00009 163 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 164 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 165 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 166 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5.070555 0.009583 0.347119 -0.063397 -0.048200 0.003266 2 C 0.009583 5.070536 -0.048197 0.003265 0.347121 -0.063392 3 C 0.347119 -0.048197 4.895950 0.375348 0.330848 -0.036501 4 H -0.063397 0.003265 0.375348 0.615014 -0.036497 -0.006016 5 C -0.048200 0.347121 0.330848 -0.036497 4.895966 0.375346 6 H 0.003266 -0.063392 -0.036501 -0.006016 0.375346 0.615016 7 H -0.000011 0.370090 0.005516 -0.000168 -0.036973 -0.004994 8 H 0.370089 -0.000011 -0.036974 -0.004994 0.005517 -0.000168 9 C -0.039856 0.345633 -0.024581 0.000110 -0.025787 0.006121 10 H 0.001502 -0.033509 0.002526 -0.000040 -0.009896 0.000255 11 H 0.001613 -0.030501 0.000201 0.000008 0.004510 -0.000159 12 C 0.345632 -0.039857 -0.025785 0.006121 -0.024581 0.000110 13 H -0.033509 0.001503 -0.009894 0.000255 0.002526 -0.000040 14 H -0.030500 0.001613 0.004510 -0.000159 0.000201 0.000008 15 O -0.045176 -0.001097 0.227048 -0.042462 -0.032038 0.002697 16 O -0.001100 -0.045181 -0.032034 0.002697 0.227043 -0.042461 17 C 0.345812 -0.051476 -0.033694 0.002432 -0.017402 0.001584 18 H -0.041981 0.005506 0.002220 0.000333 0.000008 0.000010 19 C -0.051474 0.345825 -0.017402 0.001584 -0.033693 0.002431 20 H 0.005507 -0.041981 0.000008 0.000010 0.002221 0.000333 21 C 0.001076 0.001078 -0.057769 0.005694 -0.057771 0.005693 22 H -0.000426 -0.000426 0.002830 0.000248 0.002828 0.000248 23 H 0.002674 0.002674 0.002012 -0.000608 0.002016 -0.000608 7 8 9 10 11 12 1 C -0.000011 0.370089 -0.039856 0.001502 0.001613 0.345632 2 C 0.370090 -0.000011 0.345633 -0.033509 -0.030501 -0.039857 3 C 0.005516 -0.036974 -0.024581 0.002526 0.000201 -0.025785 4 H -0.000168 -0.004994 0.000110 -0.000040 0.000008 0.006121 5 C -0.036973 0.005517 -0.025787 -0.009896 0.004510 -0.024581 6 H -0.004994 -0.000168 0.006121 0.000255 -0.000159 0.000110 7 H 0.610101 0.000000 -0.040576 -0.001200 -0.002393 0.005162 8 H 0.000000 0.610102 0.005162 -0.000134 -0.000145 -0.040577 9 C -0.040576 0.005162 5.086299 0.362106 0.368587 0.357693 10 H -0.001200 -0.000134 0.362106 0.587253 -0.035695 -0.032807 11 H -0.002393 -0.000145 0.368587 -0.035695 0.591212 -0.030335 12 C 0.005162 -0.040577 0.357693 -0.032807 -0.030335 5.086296 13 H -0.000134 -0.001200 -0.032808 -0.009996 0.004162 0.362107 14 H -0.000145 -0.002393 -0.030335 0.004162 -0.010652 0.368589 15 O -0.000074 0.000839 0.000883 -0.000389 -0.000019 -0.001633 16 O 0.000839 -0.000074 -0.001636 0.009467 0.000158 0.000884 17 C 0.006776 -0.035311 -0.033367 0.000880 0.002125 -0.025713 18 H -0.000131 -0.005881 -0.000176 0.000019 -0.000003 0.003483 19 C -0.035312 0.006776 -0.025714 0.005132 -0.004797 -0.033367 20 H -0.005881 -0.000131 0.003483 -0.000181 0.000493 -0.000176 21 C -0.000360 -0.000360 0.000601 -0.000480 0.000015 0.000602 22 H -0.000002 -0.000002 0.000148 0.000119 -0.000002 0.000148 23 H 0.000073 0.000073 -0.001132 0.000190 0.000022 -0.001133 13 14 15 16 17 18 1 C -0.033509 -0.030500 -0.045176 -0.001100 0.345812 -0.041981 2 C 0.001503 0.001613 -0.001097 -0.045181 -0.051476 0.005506 3 C -0.009894 0.004510 0.227048 -0.032034 -0.033694 0.002220 4 H 0.000255 -0.000159 -0.042462 0.002697 0.002432 0.000333 5 C 0.002526 0.000201 -0.032038 0.227043 -0.017402 0.000008 6 H -0.000040 0.000008 0.002697 -0.042461 0.001584 0.000010 7 H -0.000134 -0.000145 -0.000074 0.000839 0.006776 -0.000131 8 H -0.001200 -0.002393 0.000839 -0.000074 -0.035311 -0.005881 9 C -0.032808 -0.030335 0.000883 -0.001636 -0.033367 -0.000176 10 H -0.009996 0.004162 -0.000389 0.009467 0.000880 0.000019 11 H 0.004162 -0.010652 -0.000019 0.000158 0.002125 -0.000003 12 C 0.362107 0.368589 -0.001633 0.000884 -0.025713 0.003483 13 H 0.587266 -0.035697 0.009461 -0.000390 0.005132 -0.000181 14 H -0.035697 0.591211 0.000158 -0.000019 -0.004798 0.000493 15 O 0.009461 0.000158 8.257465 -0.048504 0.002474 -0.000051 16 O -0.000390 -0.000019 -0.048504 8.257490 0.000846 0.000003 17 C 0.005132 -0.004798 0.002474 0.000846 4.978403 0.366283 18 H -0.000181 0.000493 -0.000051 0.000003 0.366283 0.592960 19 C 0.000880 0.002125 0.000846 0.002474 0.654523 -0.047069 20 H 0.000019 -0.000003 0.000003 -0.000051 -0.047070 -0.006582 21 C -0.000479 0.000015 0.264211 0.264203 -0.000127 0.000001 22 H 0.000119 -0.000002 -0.033604 -0.033602 0.000015 0.000000 23 H 0.000190 0.000022 -0.053400 -0.053405 -0.000110 0.000000 19 20 21 22 23 1 C -0.051474 0.005507 0.001076 -0.000426 0.002674 2 C 0.345825 -0.041981 0.001078 -0.000426 0.002674 3 C -0.017402 0.000008 -0.057769 0.002830 0.002012 4 H 0.001584 0.000010 0.005694 0.000248 -0.000608 5 C -0.033693 0.002221 -0.057771 0.002828 0.002016 6 H 0.002431 0.000333 0.005693 0.000248 -0.000608 7 H -0.035312 -0.005881 -0.000360 -0.000002 0.000073 8 H 0.006776 -0.000131 -0.000360 -0.000002 0.000073 9 C -0.025714 0.003483 0.000601 0.000148 -0.001132 10 H 0.005132 -0.000181 -0.000480 0.000119 0.000190 11 H -0.004797 0.000493 0.000015 -0.000002 0.000022 12 C -0.033367 -0.000176 0.000602 0.000148 -0.001133 13 H 0.000880 0.000019 -0.000479 0.000119 0.000190 14 H 0.002125 -0.000003 0.000015 -0.000002 0.000022 15 O 0.000846 0.000003 0.264211 -0.033604 -0.053400 16 O 0.002474 -0.000051 0.264203 -0.033602 -0.053405 17 C 0.654523 -0.047070 -0.000127 0.000015 -0.000110 18 H -0.047069 -0.006582 0.000001 0.000000 0.000000 19 C 4.978384 0.366283 -0.000127 0.000015 -0.000110 20 H 0.366283 0.592961 0.000001 0.000000 0.000000 21 C -0.000127 0.000001 4.641949 0.373220 0.352792 22 H 0.000015 0.000000 0.373220 0.617906 -0.073485 23 H -0.000110 0.000000 0.352792 -0.073485 0.701769 Mulliken charges: 1 1 C -0.148798 2 C -0.148797 3 C 0.126695 4 H 0.141224 5 C 0.126688 6 H 0.141223 7 H 0.129801 8 H 0.129800 9 C -0.280856 10 H 0.150716 11 H 0.141594 12 C -0.280861 13 H 0.150709 14 H 0.141595 15 O -0.507638 16 O -0.507646 17 C -0.118217 18 H 0.130734 19 C -0.118212 20 H 0.130734 21 C 0.206322 22 H 0.143706 23 H 0.119484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018998 2 C -0.018996 3 C 0.267918 5 C 0.267911 9 C 0.011453 12 C 0.011444 15 O -0.507638 16 O -0.507646 17 C 0.012517 19 C 0.012523 21 C 0.469511 APT charges: 1 1 C 0.045593 2 C 0.045603 3 C 0.439922 4 H -0.066551 5 C 0.439903 6 H -0.066562 7 H -0.046242 8 H -0.046242 9 C 0.072399 10 H -0.023008 11 H -0.039031 12 C 0.072403 13 H -0.023019 14 H -0.039033 15 O -0.690657 16 O -0.690653 17 C -0.029109 18 H 0.006839 19 C -0.029103 20 H 0.006838 21 C 0.841434 22 H -0.076001 23 H -0.105722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000649 2 C -0.000639 3 C 0.373371 5 C 0.373342 9 C 0.010360 12 C 0.010351 15 O -0.690657 16 O -0.690653 17 C -0.022270 19 C -0.022264 21 C 0.659710 Electronic spatial extent (au): = 1323.8376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0001 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6804 ZZ= -63.5027 XY= 0.0003 XZ= -2.2494 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4215 YY= -1.7996 ZZ= 1.3782 XY= 0.0003 XZ= -2.2494 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0235 YYY= 0.0011 ZZZ= -2.8507 XYY= 8.7965 XXY= -0.0009 XXZ= 1.5940 XZZ= -5.9709 YZZ= -0.0004 YYZ= -2.2179 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7044 YYYY= -446.1389 ZZZZ= -383.2085 XXXY= 0.0034 XXXZ= -18.3440 YYYX= 0.0009 YYYZ= 0.0001 ZZZX= 7.7470 ZZZY= 0.0013 XXYY= -234.1639 XXZZ= -209.6010 YYZZ= -135.7997 XXYZ= 0.0005 YYXZ= -4.0964 ZZXY= -0.0010 N-N= 6.768652248865D+02 E-N=-2.518922684264D+03 KE= 4.960157434022D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025951 2 O -19.151826 29.025935 3 O -10.276278 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082180 2.272907 13 O -0.991859 2.736007 14 O -0.862673 1.369834 15 O -0.752367 1.586312 16 O -0.749561 1.504888 17 O -0.741181 1.507939 18 O -0.641570 1.710409 19 O -0.618470 1.581084 20 O -0.592238 1.505131 21 O -0.587800 1.480898 22 O -0.527941 1.019408 23 O -0.509543 1.090736 24 O -0.497700 1.537381 25 O -0.485262 1.473039 26 O -0.448347 1.147881 27 O -0.437966 1.530509 28 O -0.433317 1.391007 29 O -0.405294 1.380811 30 O -0.405044 1.341051 31 O -0.394952 1.177165 32 O -0.386048 1.201124 33 O -0.376010 1.489382 34 O -0.351924 1.595988 35 O -0.335968 2.232479 36 O -0.323678 1.652611 37 O -0.307107 1.458537 38 O -0.299960 1.564019 39 O -0.262197 2.081955 40 O -0.261259 1.597105 41 O -0.237733 1.751495 42 V 0.012001 1.420131 43 V 0.081308 0.928621 44 V 0.101526 1.057206 45 V 0.109085 0.991371 46 V 0.130884 1.875004 47 V 0.135917 1.155863 48 V 0.140623 1.546530 49 V 0.144996 1.066050 50 V 0.154699 1.194880 51 V 0.171915 1.351362 52 V 0.173280 1.563116 53 V 0.176102 1.276544 54 V 0.202035 1.723123 55 V 0.205304 1.205824 56 V 0.210669 1.601320 57 V 0.220241 1.666744 58 V 0.223649 1.690860 59 V 0.227629 1.186328 60 V 0.239907 1.564295 61 V 0.246738 1.897587 62 V 0.255221 1.660868 63 V 0.280589 1.671448 64 V 0.317103 2.495756 65 V 0.345306 1.893903 66 V 0.398420 2.188041 67 V 0.422394 2.115123 68 V 0.487669 1.683484 69 V 0.500292 1.874909 70 V 0.516239 1.797130 71 V 0.538635 1.935767 72 V 0.552036 2.649906 73 V 0.555048 2.022796 74 V 0.564199 2.301625 75 V 0.595793 2.315347 76 V 0.595978 2.435887 77 V 0.611270 2.342565 78 V 0.622506 2.207586 79 V 0.635243 2.521470 80 V 0.640671 2.283222 81 V 0.667167 2.358597 82 V 0.675205 2.460644 83 V 0.678651 2.701698 84 V 0.710875 2.371450 85 V 0.711419 2.257593 86 V 0.768234 2.206741 87 V 0.784680 2.153946 88 V 0.807886 2.693035 89 V 0.810953 2.249276 90 V 0.825027 2.395188 91 V 0.831579 2.609388 92 V 0.845349 2.784551 93 V 0.848272 2.792873 94 V 0.852544 2.492561 95 V 0.864612 2.688583 96 V 0.867537 2.607173 97 V 0.880281 2.586371 98 V 0.898997 2.533279 99 V 0.916034 2.689551 100 V 0.920730 2.403199 101 V 0.933696 2.518050 102 V 0.940883 2.862092 103 V 0.948589 2.797675 104 V 0.963654 2.540217 105 V 1.026811 2.600025 106 V 1.032064 2.802296 107 V 1.087935 2.312703 108 V 1.106557 2.872489 109 V 1.112234 3.112434 110 V 1.160041 2.386192 111 V 1.174799 2.557164 112 V 1.198251 2.562505 113 V 1.213514 2.288471 114 V 1.256040 2.482517 115 V 1.304698 2.608995 116 V 1.330206 2.550710 117 V 1.373041 2.939007 118 V 1.392210 2.868401 119 V 1.485254 2.626410 120 V 1.488908 2.678646 121 V 1.532449 2.725646 122 V 1.583309 2.743494 123 V 1.608987 2.758659 124 V 1.626652 2.900472 125 V 1.638736 2.834856 126 V 1.671438 2.897475 127 V 1.699201 2.985531 128 V 1.712291 3.009347 129 V 1.743274 2.988638 130 V 1.766140 3.038884 131 V 1.771464 3.105991 132 V 1.781178 3.047478 133 V 1.835455 3.347738 134 V 1.837237 3.057175 135 V 1.871273 3.326297 136 V 1.905991 3.274541 137 V 1.925470 3.387381 138 V 1.932739 3.290501 139 V 1.997073 3.525065 140 V 2.011354 3.877076 141 V 2.014800 3.693342 142 V 2.021777 3.390634 143 V 2.051481 3.637668 144 V 2.056791 3.502405 145 V 2.072628 3.515847 146 V 2.096431 3.527813 147 V 2.124970 3.542134 148 V 2.129598 3.629488 149 V 2.187373 3.452652 150 V 2.210561 3.741698 151 V 2.216176 3.873992 152 V 2.244076 3.806140 153 V 2.263052 3.674857 154 V 2.310625 3.759551 155 V 2.366546 3.767906 156 V 2.373208 3.814508 157 V 2.391219 3.785316 158 V 2.412343 3.733839 159 V 2.441155 4.009329 160 V 2.463039 3.895621 161 V 2.468372 3.929078 162 V 2.488342 3.944737 163 V 2.544562 3.988163 164 V 2.572873 4.036095 165 V 2.623861 4.313219 166 V 2.669988 4.162926 167 V 2.676461 4.200253 168 V 2.695469 4.183632 169 V 2.706655 4.236235 170 V 2.726966 4.238463 171 V 2.777131 4.474558 172 V 2.821767 4.340511 173 V 2.825685 4.374269 174 V 2.868959 4.647939 175 V 2.898674 4.626146 176 V 2.926760 4.663675 177 V 2.990732 4.591586 178 V 3.155968 5.126552 179 V 4.018684 10.854004 180 V 4.174555 10.154316 181 V 4.213945 10.609884 182 V 4.268069 10.215040 183 V 4.274129 10.388661 184 V 4.414548 10.638102 185 V 4.428030 10.558981 186 V 4.560052 10.554787 187 V 4.564674 10.637072 188 V 4.712798 11.132457 189 V 5.031567 12.107948 Total kinetic energy from orbitals= 4.960157434022D+02 Exact polarizability: 96.228 0.001 87.399 -6.489 0.001 78.987 Approx polarizability: 131.482 0.001 142.569 -10.746 0.003 114.202 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 --- -9.0952 -1.7164 0.0007 0.0010 0.0013 6.7392 Low frequencies --- 109.2782 159.4852 236.6413 Diagonal vibrational polarizability: 12.1014220 3.4682305 9.8014874 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 -- 109.2763 159.4832 236.6406 Red. masses -- 5.2670 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0514 7.8252 4.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 0.11 2 6 -0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 0.07 4 1 -0.20 0.09 0.06 -0.02 -0.02 0.03 0.14 -0.01 0.07 5 6 0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 6 1 0.20 0.09 -0.06 -0.02 0.02 0.03 0.14 0.01 0.07 7 1 -0.12 0.03 0.16 0.02 0.00 -0.01 0.00 0.00 0.12 8 1 0.12 0.03 -0.16 0.02 0.00 -0.01 0.00 0.00 0.12 9 6 -0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 0.12 10 1 -0.13 0.25 0.04 0.03 0.01 -0.01 0.28 0.01 0.28 11 1 -0.14 0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 -0.02 12 6 0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 0.12 13 1 0.13 0.25 -0.04 0.03 -0.01 -0.01 0.28 -0.01 0.28 14 1 0.14 0.10 -0.11 0.03 0.01 0.00 0.30 0.01 -0.02 15 8 0.06 -0.04 0.30 0.04 0.02 0.10 -0.10 -0.01 -0.16 16 8 -0.06 -0.04 -0.30 0.04 -0.02 0.10 -0.10 0.01 -0.16 17 6 0.02 -0.08 -0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 18 1 0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 19 6 -0.02 -0.08 0.06 0.01 0.00 -0.04 -0.09 0.00 -0.05 20 1 -0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 -0.21 21 6 0.00 -0.16 0.00 -0.20 0.00 -0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 -0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 -0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.4027 349.9544 366.8563 Red. masses -- 1.8142 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3648 0.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 2 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 3 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 4 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 5 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 6 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 7 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 8 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 9 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 10 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 11 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 12 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 13 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 14 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 15 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 16 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 17 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 18 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 19 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 20 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 397.2786 489.1114 584.4456 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9161 0.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 2 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 3 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 4 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 5 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 6 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 7 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 8 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 9 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 10 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 11 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 12 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 13 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 14 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 15 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 16 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 17 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 18 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 19 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 20 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 621.1123 638.8542 717.0254 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3720 4.0467 37.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 2 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 3 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 4 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 5 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 6 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 7 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 8 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 9 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 10 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 11 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 12 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 13 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 14 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 15 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 16 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 17 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 18 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 19 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 20 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0037 793.4606 797.3701 Red. masses -- 9.8965 5.1448 3.9113 Frc consts -- 3.2276 1.9084 1.4652 IR Inten -- 0.2186 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 2 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 3 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 4 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 5 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 6 1 -0.03 -0.05 -0.05 0.01 0.16 0.18 0.17 0.25 0.13 7 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 8 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 9 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 10 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 11 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.14 -0.28 12 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 13 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 14 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 15 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 16 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 17 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 18 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 19 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 20 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.17 -0.15 -0.10 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.7675 835.2483 870.3134 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4255 4.5303 7.1572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 2 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 3 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 4 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 5 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 6 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 7 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 8 1 0.00 -0.05 0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 9 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 10 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 11 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 12 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 13 1 -0.19 -0.34 -0.34 0.01 0.16 -0.33 0.11 0.03 0.05 14 1 -0.23 0.28 0.23 -0.01 0.16 -0.23 0.10 -0.31 -0.15 15 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 16 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 17 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 18 1 -0.07 -0.02 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 19 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 20 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.4265 962.5366 964.1258 Red. masses -- 2.2589 2.4479 1.3996 Frc consts -- 1.2073 1.3362 0.7665 IR Inten -- 14.9512 0.2371 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 0.13 -0.11 -0.05 -0.03 -0.01 0.01 2 6 -0.08 -0.04 -0.02 0.13 0.11 -0.05 0.03 -0.01 -0.01 3 6 0.01 0.00 -0.12 0.02 -0.01 -0.01 0.02 0.01 0.02 4 1 0.07 -0.18 -0.19 0.02 0.02 0.01 0.04 0.05 0.03 5 6 -0.01 0.00 0.12 0.02 0.01 -0.01 -0.02 0.01 -0.02 6 1 -0.07 -0.18 0.19 0.02 -0.02 0.01 -0.04 0.05 -0.03 7 1 -0.25 -0.05 -0.02 0.41 0.12 -0.24 0.10 0.00 -0.05 8 1 0.25 -0.05 0.02 0.41 -0.12 -0.24 -0.10 0.00 0.05 9 6 -0.05 0.01 -0.02 -0.01 -0.08 0.01 0.04 0.01 0.02 10 1 0.03 0.06 0.18 0.06 -0.37 -0.10 -0.03 0.01 -0.12 11 1 0.04 0.00 -0.17 0.09 0.07 -0.04 -0.05 0.02 0.15 12 6 0.05 0.01 0.02 -0.01 0.08 0.01 -0.04 0.01 -0.02 13 1 -0.03 0.06 -0.18 0.06 0.37 -0.10 0.03 0.01 0.12 14 1 -0.04 0.00 0.17 0.09 -0.07 -0.04 0.05 0.02 -0.15 15 8 0.01 0.07 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 16 8 -0.01 0.07 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 17 6 -0.07 0.02 0.08 -0.14 -0.04 0.07 0.09 0.00 0.07 18 1 -0.35 0.22 -0.19 -0.14 -0.05 0.10 -0.20 -0.08 -0.62 19 6 0.07 0.02 -0.08 -0.14 0.04 0.07 -0.09 0.00 -0.07 20 1 0.35 0.22 0.19 -0.14 0.05 0.10 0.20 -0.08 0.62 21 6 0.00 -0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 -0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 -0.07 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.5950 999.4926 1025.1737 Red. masses -- 2.7322 4.8961 4.5442 Frc consts -- 1.5701 2.8818 2.8138 IR Inten -- 37.0445 16.5723 10.8261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 2 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 3 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 4 1 0.27 0.01 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 5 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 6 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 7 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 8 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 9 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 10 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 11 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 12 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 13 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 14 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 15 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 16 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 17 6 0.06 0.02 -0.11 -0.01 0.01 -0.02 -0.09 -0.09 0.05 18 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 19 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 20 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8097 1052.1459 1066.6838 Red. masses -- 2.4748 2.1470 3.1887 Frc consts -- 1.5463 1.4003 2.1377 IR Inten -- 8.0649 1.0816 11.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.07 -0.01 0.05 0.16 0.10 0.00 0.02 2 6 0.08 -0.05 -0.07 0.01 0.05 -0.16 -0.10 0.00 -0.02 3 6 -0.05 -0.10 -0.01 -0.07 -0.05 -0.07 0.16 -0.05 -0.07 4 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 5 6 -0.05 0.10 -0.01 0.07 -0.05 0.07 -0.16 -0.05 0.07 6 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 7 1 0.04 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 8 1 0.05 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 9 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 10 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 11 1 0.01 0.36 0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 12 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 13 1 0.03 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 14 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 15 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.05 0.07 16 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.05 -0.07 17 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 18 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.10 19 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 20 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.10 21 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 28 29 30 A A A Frequencies -- 1092.5909 1117.5080 1138.1885 Red. masses -- 2.8447 2.7906 2.1693 Frc consts -- 2.0008 2.0533 1.6558 IR Inten -- 24.3535 12.6083 130.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 2 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 3 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 4 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 5 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 6 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 7 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 8 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 9 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 10 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 11 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 12 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 13 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 14 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 15 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 16 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 17 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 18 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 19 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 20 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0920 1169.3510 1191.2048 Red. masses -- 1.2977 1.0813 2.0015 Frc consts -- 1.0202 0.8711 1.6733 IR Inten -- 26.5663 8.3616 111.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 2 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 3 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 4 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 5 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 6 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 7 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 8 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 9 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 11 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 12 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 14 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 15 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 16 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 17 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 18 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 19 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 20 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.37 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3885 1219.2432 1268.6887 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 2 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 3 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 4 1 0.06 0.05 0.02 0.02 0.07 0.03 -0.05 0.15 0.03 5 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 6 1 0.06 -0.05 0.02 -0.02 0.07 -0.03 0.05 0.15 -0.03 7 1 0.20 0.03 -0.31 0.00 0.00 0.04 0.34 0.01 0.06 8 1 0.20 -0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 10 1 -0.02 0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 11 1 -0.01 -0.02 -0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 13 1 -0.02 -0.40 0.34 0.00 0.00 0.01 0.04 0.40 -0.13 14 1 -0.01 0.02 -0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 15 8 0.00 0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 17 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 20 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 21 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 0.02 0.00 0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4485 1326.1233 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0151 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 2 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 3 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 4 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 5 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 6 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 7 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 8 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 9 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 10 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 11 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 12 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 13 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 14 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 15 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 16 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 17 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 18 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 19 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 20 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.2139 1348.1795 1372.8923 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.04 0.01 0.05 -0.09 0.05 0.01 2 6 0.05 0.01 0.01 -0.04 0.01 -0.05 -0.09 -0.05 0.01 3 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.12 0.00 4 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 -0.06 0.34 0.19 5 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 0.12 0.00 6 1 0.13 0.43 -0.17 0.07 -0.14 0.06 -0.06 -0.34 0.19 7 1 -0.34 0.00 -0.04 0.14 0.00 0.35 0.47 -0.04 0.00 8 1 0.34 0.00 0.04 -0.14 0.00 -0.35 0.47 0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 0.05 0.02 10 1 0.01 0.15 0.12 0.00 0.18 0.17 0.01 -0.19 -0.20 11 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 -0.08 -0.06 12 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 -0.05 0.02 13 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 0.19 -0.20 14 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 0.08 -0.06 15 8 0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 16 8 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 17 6 -0.02 0.04 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.01 18 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 0.03 -0.03 -0.03 19 6 0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 20 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 0.03 0.03 -0.03 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6275 1394.4749 1397.2931 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2762 0.2829 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 2 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 3 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 4 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 5 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 6 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 7 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 8 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 9 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 10 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 11 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 12 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 13 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 14 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 15 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 16 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 17 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 18 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 19 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 20 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5453 1458.1054 1523.1321 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5756 9.2594 1.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 2 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 0.01 0.00 0.00 5 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 6 1 0.35 -0.20 0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 7 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 8 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 11 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 12 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 14 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 15 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 17 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 19 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.20 -0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1540.9182 1590.5985 1688.6058 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4804 4.9346 1.0689 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 -0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 4 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 6 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 7 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 8 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 9 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 10 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 11 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 12 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 13 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 14 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3828 3066.3913 3068.2049 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0785 IR Inten -- 101.8313 16.5060 90.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 7 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.40 -0.17 0.25 -0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.4769 3076.0733 3087.0797 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7480 33.6891 75.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 5 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 6 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.24 0.57 7 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 8 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 9 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 10 1 -0.06 -0.02 0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 11 1 0.06 -0.03 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 12 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 13 1 0.06 -0.02 -0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 14 1 -0.06 -0.03 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8703 3099.6174 3100.3814 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2327 0.1996 5.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 4 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 6 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 7 1 -0.02 0.68 0.01 0.00 -0.03 0.00 -0.02 0.61 0.01 8 1 0.02 0.68 -0.01 0.00 -0.03 0.00 -0.02 -0.61 0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 10 1 0.08 0.03 -0.04 0.42 0.18 -0.22 0.11 0.04 -0.05 11 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 -0.09 0.04 -0.06 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 13 1 -0.08 0.03 0.04 -0.43 0.18 0.22 0.11 -0.04 -0.05 14 1 0.05 0.02 0.03 -0.37 -0.17 -0.26 -0.09 -0.04 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 23 1 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 -- 3119.0320 3183.2221 3205.5126 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4651 8.3747 31.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 18 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 19 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 20 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.202601528.164261667.70774 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.1 (Joules/Mol) 125.67712 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.22 229.46 340.47 360.27 503.51 (Kelvin) 527.82 571.59 703.72 840.89 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.19 1370.33 1384.87 1387.16 1420.93 1438.05 1474.99 1481.66 1513.80 1534.72 1571.99 1607.84 1637.60 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.89 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.46 4422.04 4425.78 4441.61 4454.26 4459.65 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.789 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849459D-77 -77.070857 -177.462207 Total V=0 0.112461D+16 15.051003 34.656215 Vib (Bot) 0.212876D-90 -90.671873 -208.779704 Vib (Bot) 1 0.187454D+01 0.272895 0.628365 Vib (Bot) 2 0.126783D+01 0.103061 0.237307 Vib (Bot) 3 0.829863D+00 -0.080994 -0.186495 Vib (Bot) 4 0.779283D+00 -0.108305 -0.249381 Vib (Bot) 5 0.527226D+00 -0.278003 -0.640126 Vib (Bot) 6 0.497330D+00 -0.303355 -0.698502 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339257D+00 -0.469471 -1.080997 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348738 Vib (V=0) 0.281830D+02 1.449987 3.338718 Vib (V=0) 1 0.244008D+01 0.387404 0.892031 Vib (V=0) 2 0.186286D+01 0.270181 0.622114 Vib (V=0) 3 0.146885D+01 0.166978 0.384480 Vib (V=0) 4 0.142589D+01 0.154088 0.354800 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081067 0.186663 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070828 0.000032295 -0.000027743 2 6 -0.000071376 -0.000033784 -0.000025223 3 6 0.000048808 -0.000086466 -0.000020831 4 1 0.000020334 0.000014373 0.000027355 5 6 0.000052642 0.000088733 -0.000017353 6 1 0.000018973 -0.000012764 0.000028235 7 1 0.000000251 -0.000013462 0.000003543 8 1 0.000000153 0.000013441 0.000003870 9 6 -0.000003643 -0.000059440 0.000020185 10 1 -0.000043410 0.000008921 -0.000009179 11 1 0.000010462 0.000010986 0.000020608 12 6 -0.000002245 0.000059447 0.000023663 13 1 -0.000043601 -0.000008592 -0.000010436 14 1 0.000010149 -0.000010456 0.000020134 15 8 -0.000069828 -0.000091990 -0.000082463 16 8 -0.000069233 0.000087372 -0.000089474 17 6 0.000069320 -0.000045290 0.000038654 18 1 0.000000779 -0.000009078 -0.000004568 19 6 0.000068984 0.000044956 0.000037732 20 1 0.000000633 0.000009018 -0.000004482 21 6 0.000227016 0.000002064 0.000209909 22 1 -0.000094612 0.000000994 -0.000025800 23 1 -0.000059729 -0.000001281 -0.000116336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227016 RMS 0.000057877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109973 RMS 0.000024811 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00385 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32070 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057405 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R2 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R3 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R4 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R8 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R11 2.69870 -0.00004 0.00000 -0.00016 -0.00016 2.69854 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R14 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R17 2.06901 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R20 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R23 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R24 2.07301 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A2 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A3 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A4 1.93286 0.00000 0.00000 -0.00013 -0.00013 1.93273 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A7 1.91867 -0.00002 0.00000 -0.00006 -0.00006 1.91862 A8 1.89962 0.00004 0.00000 0.00032 0.00032 1.89995 A9 1.85624 0.00000 0.00000 -0.00013 -0.00013 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.96768 0.00000 0.00000 0.00002 0.00002 1.96770 A12 1.88610 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91031 0.00001 0.00000 -0.00001 -0.00001 1.91030 A14 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A15 1.98786 0.00001 0.00000 0.00040 0.00040 1.98826 A16 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A17 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A18 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.91035 0.00001 0.00000 -0.00005 -0.00005 1.91030 A21 1.98779 0.00001 0.00000 0.00047 0.00047 1.98825 A22 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A23 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A24 1.86954 -0.00002 0.00000 -0.00022 -0.00022 1.86932 A25 1.90257 -0.00001 0.00000 -0.00006 -0.00006 1.90251 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.86678 -0.00001 0.00000 -0.00032 -0.00032 1.86646 A29 1.94434 0.00002 0.00000 0.00023 0.00023 1.94456 A30 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A31 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A32 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A33 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A34 1.94434 0.00002 0.00000 0.00023 0.00023 1.94456 A35 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A37 1.90432 -0.00002 0.00000 -0.00031 -0.00032 1.90401 A38 1.90432 -0.00002 0.00000 -0.00031 -0.00032 1.90401 A39 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A42 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A43 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A44 2.16222 0.00000 0.00000 0.00002 0.00002 2.16225 A45 1.89055 0.00000 0.00000 -0.00028 -0.00028 1.89027 A46 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A47 1.92853 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 10 minutes 28.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 12:32:42 2018.