Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6076. 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 20-Feb-2018 ****************************************** %chk=H:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\TSOpt4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24768 0.47988 0. C 0.24792 -2.25208 -0.00025 C 2.10369 -0.19414 -1.17488 H 1.79566 0.45748 -1.98041 C 2.10369 -1.57803 -1.17485 H 1.79586 -2.22959 -1.98052 H 0.38633 -3.33044 -0.04824 H 0.38603 1.55824 -0.04789 C -0.73305 -1.66465 -0.99317 H -0.53535 -2.05773 -1.99861 H -1.73663 -2.02558 -0.73287 C -0.73311 -0.10755 -0.9931 H -0.5353 0.28565 -1.99847 H -1.73677 0.25326 -0.73293 O 3.14677 0.25799 -0.37015 O 3.14663 -2.03017 -0.36999 C 3.93732 -0.88606 -0.07868 H 4.20609 -0.88607 0.9816 H 4.84549 -0.8861 -0.70774 C 0.53555 -0.18087 1.18046 H 0.97601 0.35891 2.01396 C 0.53562 -1.59151 1.18035 H 0.97617 -2.13136 2.01376 Add virtual bond connecting atoms C3 and C1 Dist= 4.34D+00. Add virtual bond connecting atoms H4 and H13 Dist= 4.42D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H6 and H10 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2977 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.2974 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3839 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.3374 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.3376 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0978 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4208 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0938 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0863 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4106 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.5253 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 94.2464 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 97.3626 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.9675 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 118.9786 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 120.6108 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.5228 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 94.2561 calculate D2E/DX2 analytically ! ! A9 A(5,2,22) 97.369 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.9667 calculate D2E/DX2 analytically ! ! A11 A(7,2,22) 118.9763 calculate D2E/DX2 analytically ! ! A12 A(9,2,22) 120.6082 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5117 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0575 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 102.3731 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.0753 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 116.6336 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 108.941 calculate D2E/DX2 analytically ! ! A19 A(3,4,13) 104.2189 calculate D2E/DX2 analytically ! ! A20 A(2,5,3) 107.0625 calculate D2E/DX2 analytically ! ! A21 A(2,5,6) 88.5209 calculate D2E/DX2 analytically ! ! A22 A(2,5,16) 102.3669 calculate D2E/DX2 analytically ! ! A23 A(3,5,6) 127.0677 calculate D2E/DX2 analytically ! ! A24 A(3,5,16) 108.9435 calculate D2E/DX2 analytically ! ! A25 A(6,5,16) 116.6337 calculate D2E/DX2 analytically ! ! A26 A(5,6,10) 104.2088 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 110.1853 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 108.0097 calculate D2E/DX2 analytically ! ! A29 A(2,9,12) 112.8242 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 105.3157 calculate D2E/DX2 analytically ! ! A31 A(10,9,12) 110.9905 calculate D2E/DX2 analytically ! ! A32 A(11,9,12) 109.1907 calculate D2E/DX2 analytically ! ! A33 A(6,10,9) 101.4716 calculate D2E/DX2 analytically ! ! A34 A(1,12,9) 112.8245 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 110.1836 calculate D2E/DX2 analytically ! ! A36 A(1,12,14) 108.0115 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 110.991 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 109.1908 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 105.3148 calculate D2E/DX2 analytically ! ! A40 A(4,13,12) 101.4792 calculate D2E/DX2 analytically ! ! A41 A(3,15,17) 105.8921 calculate D2E/DX2 analytically ! ! A42 A(5,16,17) 105.8886 calculate D2E/DX2 analytically ! ! A43 A(15,17,16) 107.257 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 109.6078 calculate D2E/DX2 analytically ! ! A45 A(15,17,19) 109.9141 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 109.6 calculate D2E/DX2 analytically ! ! A47 A(16,17,19) 109.9175 calculate D2E/DX2 analytically ! ! A48 A(18,17,19) 110.4851 calculate D2E/DX2 analytically ! ! A49 A(1,20,21) 120.1241 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 118.5336 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 119.7969 calculate D2E/DX2 analytically ! ! A52 A(2,22,20) 118.5328 calculate D2E/DX2 analytically ! ! A53 A(2,22,23) 120.1244 calculate D2E/DX2 analytically ! ! A54 A(20,22,23) 119.7959 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -53.2678 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.208 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) 63.6941 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 63.9687 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.5555 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) -179.0694 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) -174.4005 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 57.0753 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,15) -57.4386 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 69.485 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -55.1812 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.7274 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.2371 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.571 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.9752 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -31.6568 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -156.3229 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 89.1309 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 99.8169 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) -65.982 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -5.3898 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -171.1886 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) -160.7904 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) 33.4107 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2142 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 53.2653 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) -63.6984 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.5484 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -63.9721 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 179.0642 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,3) -57.0828 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,6) 174.3967 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,16) 57.433 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 55.1823 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.7295 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -69.4843 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.572 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.9753 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.2385 calculate D2E/DX2 analytically ! ! D40 D(22,2,9,10) 156.3371 calculate D2E/DX2 analytically ! ! D41 D(22,2,9,11) -89.1156 calculate D2E/DX2 analytically ! ! D42 D(22,2,9,12) 31.6706 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,20) 65.9854 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,23) -99.8061 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,20) 171.1924 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) 5.4009 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,20) -33.4221 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) 160.7863 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,13) -37.0239 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,13) 73.3501 calculate D2E/DX2 analytically ! ! D51 D(15,3,4,13) -140.1304 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) 0.0037 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 101.4245 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,16) -110.0075 calculate D2E/DX2 analytically ! ! D55 D(4,3,5,2) -101.4042 calculate D2E/DX2 analytically ! ! D56 D(4,3,5,6) 0.0166 calculate D2E/DX2 analytically ! ! D57 D(4,3,5,16) 148.5845 calculate D2E/DX2 analytically ! ! D58 D(15,3,5,2) 110.0185 calculate D2E/DX2 analytically ! ! D59 D(15,3,5,6) -148.5606 calculate D2E/DX2 analytically ! ! D60 D(15,3,5,16) 0.0073 calculate D2E/DX2 analytically ! ! D61 D(1,3,15,17) 123.7606 calculate D2E/DX2 analytically ! ! D62 D(4,3,15,17) -141.6355 calculate D2E/DX2 analytically ! ! D63 D(5,3,15,17) 10.6329 calculate D2E/DX2 analytically ! ! D64 D(3,4,13,12) 19.3752 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,10) 37.0232 calculate D2E/DX2 analytically ! ! D66 D(3,5,6,10) -73.3627 calculate D2E/DX2 analytically ! ! D67 D(16,5,6,10) 140.1275 calculate D2E/DX2 analytically ! ! D68 D(2,5,16,17) -123.775 calculate D2E/DX2 analytically ! ! D69 D(3,5,16,17) -10.6436 calculate D2E/DX2 analytically ! ! D70 D(6,5,16,17) 141.6137 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,9) -19.3736 calculate D2E/DX2 analytically ! ! D72 D(2,9,10,6) -35.5674 calculate D2E/DX2 analytically ! ! D73 D(11,9,10,6) -151.8132 calculate D2E/DX2 analytically ! ! D74 D(12,9,10,6) 90.145 calculate D2E/DX2 analytically ! ! D75 D(2,9,12,1) -0.007 calculate D2E/DX2 analytically ! ! D76 D(2,9,12,13) 124.2169 calculate D2E/DX2 analytically ! ! D77 D(2,9,12,14) -120.1196 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,1) -124.2326 calculate D2E/DX2 analytically ! ! D79 D(10,9,12,13) -0.0087 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,14) 115.6549 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,1) 120.1031 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,13) -115.673 calculate D2E/DX2 analytically ! ! D83 D(11,9,12,14) -0.0095 calculate D2E/DX2 analytically ! ! D84 D(1,12,13,4) 35.575 calculate D2E/DX2 analytically ! ! D85 D(9,12,13,4) -90.1368 calculate D2E/DX2 analytically ! ! D86 D(14,12,13,4) 151.8215 calculate D2E/DX2 analytically ! ! D87 D(3,15,17,16) -17.1222 calculate D2E/DX2 analytically ! ! D88 D(3,15,17,18) -136.0397 calculate D2E/DX2 analytically ! ! D89 D(3,15,17,19) 102.3466 calculate D2E/DX2 analytically ! ! D90 D(5,16,17,15) 17.1262 calculate D2E/DX2 analytically ! ! D91 D(5,16,17,18) 136.0487 calculate D2E/DX2 analytically ! ! D92 D(5,16,17,19) -102.3404 calculate D2E/DX2 analytically ! ! D93 D(1,20,22,2) 0.005 calculate D2E/DX2 analytically ! ! D94 D(1,20,22,23) 165.8444 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,2) -165.8415 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,23) -0.0021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247678 0.479876 0.000000 2 6 0 0.247915 -2.252084 -0.000247 3 6 0 2.103689 -0.194141 -1.174882 4 1 0 1.795660 0.457484 -1.980414 5 6 0 2.103689 -1.578030 -1.174846 6 1 0 1.795860 -2.229586 -1.980521 7 1 0 0.386330 -3.330438 -0.048244 8 1 0 0.386031 1.558242 -0.047888 9 6 0 -0.733048 -1.664654 -0.993174 10 1 0 -0.535354 -2.057735 -1.998606 11 1 0 -1.736635 -2.025576 -0.732873 12 6 0 -0.733114 -0.107553 -0.993102 13 1 0 -0.535301 0.285648 -1.998465 14 1 0 -1.736773 0.253261 -0.732934 15 8 0 3.146769 0.257992 -0.370152 16 8 0 3.146628 -2.030167 -0.369989 17 6 0 3.937319 -0.886056 -0.078676 18 1 0 4.206086 -0.886069 0.981602 19 1 0 4.845491 -0.886102 -0.707741 20 6 0 0.535554 -0.180867 1.180457 21 1 0 0.976014 0.358914 2.013962 22 6 0 0.535624 -1.591513 1.180348 23 1 0 0.976172 -2.131363 2.013761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731960 0.000000 3 C 2.297700 3.009783 0.000000 4 H 2.513720 3.695718 1.080916 0.000000 5 C 3.009986 2.297374 1.383889 2.210687 0.000000 6 H 3.696013 2.513588 2.210622 2.687070 1.080924 7 H 3.813141 1.088260 3.748999 4.479715 2.699905 8 H 1.088259 3.813126 2.700243 2.633131 3.749211 9 C 2.558755 1.514353 3.200391 3.445646 2.843868 10 H 3.323708 2.155161 3.334074 3.429327 2.805930 11 H 3.279008 2.127554 4.277571 4.494336 3.891494 12 C 1.514357 2.558748 2.843940 2.772859 3.200435 13 H 2.155143 3.323610 2.805843 2.337356 3.334053 14 H 2.127579 3.279111 3.891611 3.751799 4.277623 15 O 2.931036 3.852358 1.392850 2.111454 2.259762 16 O 3.852417 2.930613 2.259771 3.256838 1.392819 17 C 3.935151 3.934957 2.245576 3.163607 2.245577 18 H 4.300970 4.300830 3.090188 4.048312 3.090170 19 H 4.848369 4.848109 2.866096 3.567406 2.866083 20 C 1.383088 2.401403 2.829637 3.462147 3.155719 21 H 2.145029 3.377051 3.427280 4.078796 3.897679 22 C 2.401413 1.383089 3.155723 3.971964 2.829478 23 H 3.377056 2.145031 3.897636 4.829816 3.427052 6 7 8 9 10 6 H 0.000000 7 H 2.632935 0.000000 8 H 4.479992 4.888680 0.000000 9 C 2.772973 2.218273 3.540192 0.000000 10 H 2.337610 2.504633 4.210646 1.097492 0.000000 11 H 3.751902 2.584253 4.221216 1.097820 1.745334 12 C 3.445828 3.540184 2.218285 1.557101 2.203034 13 H 3.429437 4.210563 2.504615 2.203041 2.343383 14 H 4.494496 4.221287 2.584291 2.180272 2.895865 15 O 3.256730 4.538775 3.068579 4.374666 4.644619 16 O 2.111434 3.068138 4.538868 3.946371 4.026182 17 C 3.163532 4.311085 4.311286 4.822328 5.006373 18 H 4.048259 4.650383 4.650519 5.375963 5.721512 19 H 3.567235 5.127751 5.128061 5.639833 5.656196 20 C 3.972078 3.384047 2.134406 2.921583 3.843946 21 H 4.829946 4.267521 2.457172 4.007317 4.921903 22 C 3.462142 2.134382 3.384065 2.517752 3.386754 23 H 4.078704 2.457144 4.267534 3.490116 4.288265 11 12 13 14 15 11 H 0.000000 12 C 2.180272 0.000000 13 H 2.895977 1.097493 0.000000 14 H 2.278837 1.097819 1.745323 0.000000 15 O 5.403136 3.946541 4.026141 4.897001 0.000000 16 O 4.896730 4.374599 4.644517 5.403090 2.288159 17 C 5.824108 4.822363 5.006277 5.824210 1.420835 18 H 6.289184 5.375987 5.721405 6.289299 2.063557 19 H 6.680076 5.639894 5.656137 6.680193 2.075710 20 C 3.496659 2.517787 3.386726 3.002166 3.068457 21 H 4.537550 3.490150 4.288241 3.862100 3.225889 22 C 3.001997 2.921595 3.843887 3.496802 3.555671 23 H 3.861931 4.007330 4.921834 4.537713 4.012923 16 17 18 19 20 16 O 0.000000 17 C 1.420931 0.000000 18 H 2.063543 1.093812 0.000000 19 H 2.075836 1.104762 1.806300 0.000000 20 C 3.555489 3.695228 3.742948 4.757962 0.000000 21 H 4.012791 3.833851 3.612356 4.891890 1.086324 22 C 3.068111 3.695178 3.742919 4.757882 1.410646 23 H 3.225428 3.833728 3.612264 4.891715 2.166327 21 22 23 21 H 0.000000 22 C 2.166338 0.000000 23 H 2.490277 1.086323 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101622 1.365984 0.286149 2 6 0 -1.101385 -1.365976 0.285902 3 6 0 0.754389 0.691967 -0.888733 4 1 0 0.446360 1.343592 -1.694265 5 6 0 0.754389 -0.691922 -0.888697 6 1 0 0.446560 -1.343478 -1.694372 7 1 0 -0.962970 -2.444330 0.237905 8 1 0 -0.963269 2.444350 0.238261 9 6 0 -2.082348 -0.778546 -0.707025 10 1 0 -1.884654 -1.171627 -1.712457 11 1 0 -3.085935 -1.139468 -0.446724 12 6 0 -2.082414 0.778555 -0.706953 13 1 0 -1.884601 1.171756 -1.712316 14 1 0 -3.086073 1.139369 -0.446785 15 8 0 1.797469 1.144100 -0.084003 16 8 0 1.797328 -1.144059 -0.083840 17 6 0 2.588019 0.000052 0.207473 18 1 0 2.856786 0.000039 1.267751 19 1 0 3.496191 0.000006 -0.421592 20 6 0 -0.813746 0.705241 1.466606 21 1 0 -0.373286 1.245022 2.300111 22 6 0 -0.813676 -0.705405 1.466497 23 1 0 -0.373128 -1.245255 2.299910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546950 0.9994478 0.9277159 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.081763690939 2.581335593678 0.540743312335 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.081763690939 2.581335593678 0.540743312335 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.081763690939 2.581335593678 0.540743312335 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.081763690939 2.581335593678 0.540743312335 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.081315885254 -2.581320612326 0.540276549981 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 -2.081315885254 -2.581320612326 0.540276549981 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 -2.081315885254 -2.581320612326 0.540276549981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.081315885254 -2.581320612326 0.540276549981 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.425588784027 1.307628014408 -1.679461906122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.425588784027 1.307628014408 -1.679461906122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.425588784027 1.307628014408 -1.679461906122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.425588784027 1.307628014408 -1.679461906122 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.843498347210 2.539020812448 -3.201696777397 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 0.843498347210 2.539020812448 -3.201696777397 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.425588753933 -1.307543193905 -1.679393875981 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 1.425588753933 -1.307543193905 -1.679393875981 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 1.425588753933 -1.307543193905 -1.679393875981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.425588753933 -1.307543193905 -1.679393875981 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.843876234004 -2.538805587450 -3.201898978093 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 0.843876234004 -2.538805587450 -3.201898978093 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.819749466021 -4.619114349638 0.449575364780 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 -1.819749466021 -4.619114349638 0.449575364780 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.820314387826 4.619152001684 0.450248107284 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 -1.820314387826 4.619152001684 0.450248107284 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935067288974 -1.471238768753 -1.336083549967 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 -3.935067288974 -1.471238768753 -1.336083549967 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 -3.935067288974 -1.471238768753 -1.336083549967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935067288974 -1.471238768753 -1.336083549967 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.561479779407 -2.214054211093 -3.236074675207 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 -3.561479779407 -2.214054211093 -3.236074675207 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.831571877347 -2.153282482262 -0.844185947851 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 -5.831571877347 -2.153282482262 -0.844185947851 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935191977039 1.471255682491 -1.335947489686 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 -3.935191977039 1.471255682491 -1.335947489686 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 -3.935191977039 1.471255682491 -1.335947489686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935191977039 1.471255682491 -1.335947489686 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.561379572964 2.214297883366 -3.235808223822 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 -3.561379572964 2.214297883366 -3.235808223822 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.831832609998 2.153095349227 -0.844301221145 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 -5.831832609998 2.153095349227 -0.844301221145 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 3.396724328549 2.162035537365 -0.158742595204 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 3.396724328549 2.162035537365 -0.158742595204 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 3.396724328549 2.162035537365 -0.158742595204 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 3.396724328549 2.162035537365 -0.158742595204 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.396457827407 -2.161958321129 -0.158434569845 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 3.396457827407 -2.161958321129 -0.158434569845 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 3.396457827407 -2.161958321129 -0.158434569845 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.396457827407 -2.161958321129 -0.158434569845 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.890647298024 0.000098117298 0.392067219105 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 4.890647298024 0.000098117298 0.392067219105 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 4.890647298024 0.000098117298 0.392067219105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.890647298024 0.000098117298 0.392067219105 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.398543321581 0.000073545014 2.395702263828 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 5.398543321581 0.000073545014 2.395702263828 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.606843659578 0.000011170147 -0.796693350679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.606843659578 0.000011170147 -0.796693350679 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.537756905077 1.332712273196 2.771483753983 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 C20 Shell 58 SP 3 bf 157 - 160 -1.537756905077 1.332712273196 2.771483753983 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 C20 Shell 59 SP 1 bf 161 - 164 -1.537756905077 1.332712273196 2.771483753983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.537756905077 1.332712273196 2.771483753983 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.705408120848 2.352750525353 4.346579934374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.705408120848 2.352750525353 4.346579934374 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.537624654923 -1.333022337256 2.771277773835 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 C22 Shell 64 SP 3 bf 174 - 177 -1.537624654923 -1.333022337256 2.771277773835 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 C22 Shell 65 SP 1 bf 178 - 181 -1.537624654923 -1.333022337256 2.771277773835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.537624654923 -1.333022337256 2.771277773835 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.705109598272 -2.353190999674 4.346200099421 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 -0.705109598272 -2.353190999674 4.346200099421 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 649.2780084307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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) = -500.490580231 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.86D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-09 4.78D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.62D-13 1.38D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16822 -19.16821 -10.28620 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18554 -10.18537 -10.18489 -10.18488 -10.16894 Alpha occ. eigenvalues -- -10.16845 -1.10198 -1.00634 -0.83077 -0.76112 Alpha occ. eigenvalues -- -0.73614 -0.73006 -0.64157 -0.60782 -0.60681 Alpha occ. eigenvalues -- -0.58545 -0.52874 -0.50050 -0.49485 -0.47107 Alpha occ. eigenvalues -- -0.45335 -0.45162 -0.44010 -0.40844 -0.39753 Alpha occ. eigenvalues -- -0.38859 -0.37943 -0.36269 -0.35115 -0.34590 Alpha occ. eigenvalues -- -0.32860 -0.32250 -0.31737 -0.27459 -0.19648 Alpha occ. eigenvalues -- -0.19047 Alpha virt. eigenvalues -- -0.00437 0.01559 0.08111 0.10934 0.11286 Alpha virt. eigenvalues -- 0.11980 0.13054 0.13406 0.14557 0.15485 Alpha virt. eigenvalues -- 0.16976 0.17160 0.17541 0.17991 0.19752 Alpha virt. eigenvalues -- 0.20325 0.21243 0.24290 0.24339 0.24820 Alpha virt. eigenvalues -- 0.30623 0.31722 0.32838 0.37574 0.43565 Alpha virt. eigenvalues -- 0.47095 0.48247 0.48723 0.50585 0.53051 Alpha virt. eigenvalues -- 0.53386 0.54661 0.57025 0.57390 0.58267 Alpha virt. eigenvalues -- 0.58296 0.60605 0.62629 0.64698 0.65215 Alpha virt. eigenvalues -- 0.68040 0.69213 0.72559 0.73854 0.74676 Alpha virt. eigenvalues -- 0.76344 0.80499 0.81286 0.82430 0.83606 Alpha virt. eigenvalues -- 0.84788 0.84935 0.85926 0.86700 0.88253 Alpha virt. eigenvalues -- 0.88832 0.89143 0.89738 0.90446 0.91976 Alpha virt. eigenvalues -- 0.95091 0.96298 0.97352 0.98614 1.01173 Alpha virt. eigenvalues -- 1.05312 1.07572 1.12070 1.12962 1.14140 Alpha virt. eigenvalues -- 1.14814 1.19977 1.20349 1.25208 1.28938 Alpha virt. eigenvalues -- 1.31505 1.32944 1.40056 1.41678 1.44207 Alpha virt. eigenvalues -- 1.46337 1.48680 1.53320 1.56375 1.58406 Alpha virt. eigenvalues -- 1.62970 1.64450 1.68034 1.73223 1.74869 Alpha virt. eigenvalues -- 1.76034 1.79186 1.85796 1.87141 1.89379 Alpha virt. eigenvalues -- 1.89943 1.94469 1.96207 1.96270 1.98866 Alpha virt. eigenvalues -- 2.01318 2.01642 2.02350 2.05844 2.07830 Alpha virt. eigenvalues -- 2.10015 2.11405 2.18090 2.18399 2.23815 Alpha virt. eigenvalues -- 2.26266 2.27835 2.28040 2.31654 2.31852 Alpha virt. eigenvalues -- 2.37263 2.41453 2.44879 2.46004 2.46528 Alpha virt. eigenvalues -- 2.48287 2.51188 2.55087 2.59036 2.63356 Alpha virt. eigenvalues -- 2.64905 2.67475 2.69197 2.70173 2.75463 Alpha virt. eigenvalues -- 2.76791 2.80356 2.88935 2.89626 2.94345 Alpha virt. eigenvalues -- 3.13270 3.13799 4.01199 4.12497 4.12842 Alpha virt. eigenvalues -- 4.22396 4.28828 4.36128 4.38084 4.44903 Alpha virt. eigenvalues -- 4.51003 4.60398 4.87160 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16822 -19.16821 -10.28620 -10.23737 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00024 2 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 3 2PX 0.00004 0.00002 0.00004 -0.00006 0.00004 4 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 6 3S 0.00104 0.00000 -0.00054 0.00144 -0.00417 7 3PX -0.00011 -0.00010 -0.00018 0.00078 -0.00117 8 3PY -0.00042 0.00003 0.00037 -0.00028 0.00133 9 3PZ -0.00028 -0.00016 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 0.00000 -0.00002 -0.00009 0.00009 15 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00024 17 2S 0.00004 -0.00013 0.00008 -0.00039 -0.00094 18 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00004 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00043 0.00094 -0.00054 0.00142 0.00418 22 3PX -0.00004 -0.00014 -0.00018 0.00077 0.00117 23 3PY -0.00020 0.00037 -0.00037 0.00027 0.00134 24 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.70439 -0.70001 32 2S 0.00027 0.00012 -0.00037 0.03472 -0.03550 33 2PX 0.00026 0.00000 0.00006 0.00042 -0.00032 34 2PY 0.00014 0.00006 0.00013 0.00028 0.00006 35 2PZ 0.00022 0.00002 0.00003 0.00052 -0.00061 36 3S -0.00208 -0.00022 0.00099 -0.00734 0.01889 37 3PX -0.00110 0.00027 0.00084 0.00005 -0.00003 38 3PY -0.00066 -0.00016 -0.00051 -0.00054 -0.00447 39 3PZ -0.00102 0.00022 0.00071 -0.00060 0.00248 40 4XX 0.00010 0.00000 0.00012 -0.00640 0.00609 41 4YY 0.00012 -0.00009 -0.00003 -0.00645 0.00588 42 4ZZ 0.00005 -0.00004 -0.00006 -0.00636 0.00605 43 4XY 0.00007 0.00004 -0.00004 0.00009 0.00004 44 4XZ 0.00007 0.00000 0.00017 0.00020 -0.00020 45 4YZ 0.00006 0.00004 0.00001 -0.00008 0.00001 46 4 H 1S 0.00007 0.00009 0.00007 -0.00027 0.00008 47 2S -0.00002 0.00010 0.00032 0.00163 -0.00089 48 5 C 1S -0.00001 0.00000 -0.00012 0.69966 0.70473 49 2S 0.00000 0.00029 -0.00037 0.03448 0.03574 50 2PX -0.00010 0.00024 0.00006 0.00042 0.00033 51 2PY 0.00001 -0.00015 -0.00013 -0.00028 0.00006 52 2PZ -0.00007 0.00021 0.00003 0.00052 0.00061 53 3S 0.00066 -0.00199 0.00099 -0.00721 -0.01894 54 3PX 0.00070 -0.00089 0.00084 0.00005 0.00003 55 3PY -0.00013 0.00066 0.00051 0.00057 -0.00446 56 3PZ 0.00062 -0.00083 0.00071 -0.00059 -0.00248 57 4XX -0.00004 0.00009 0.00012 -0.00636 -0.00613 58 4YY -0.00013 0.00007 -0.00003 -0.00641 -0.00592 59 4ZZ -0.00006 0.00003 -0.00006 -0.00632 -0.00609 60 4XY -0.00001 -0.00008 0.00004 -0.00009 0.00004 61 4XZ -0.00003 0.00006 0.00017 0.00020 0.00021 62 4YZ -0.00001 -0.00007 -0.00001 0.00008 0.00001 63 6 H 1S 0.00005 0.00010 0.00007 -0.00027 -0.00008 64 2S 0.00010 0.00002 0.00032 0.00163 0.00090 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00008 71 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 73 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00044 -0.00086 0.00003 0.00021 -0.00051 75 3PX 0.00025 -0.00040 0.00022 0.00031 0.00031 76 3PY 0.00017 -0.00002 0.00017 -0.00004 -0.00019 77 3PZ 0.00004 -0.00017 0.00006 -0.00029 -0.00052 78 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 79 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 80 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 83 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00005 84 10 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00002 0.00007 -0.00037 -0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 87 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 88 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 89 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 90 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 91 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 92 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 93 3S -0.00096 0.00004 0.00003 0.00021 0.00051 94 3PX -0.00047 0.00006 0.00022 0.00031 -0.00031 95 3PY 0.00009 -0.00014 -0.00017 0.00004 -0.00019 96 3PZ -0.00017 -0.00003 0.00006 -0.00029 0.00052 97 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 98 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00005 99 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 101 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 102 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00002 0.00001 0.00007 -0.00037 0.00027 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 106 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 107 15 O 1S 0.97000 0.21109 -0.00006 -0.00003 0.00013 108 2S 0.02514 0.00555 0.00005 0.00011 0.00031 109 2PX -0.00013 -0.00001 -0.00010 0.00010 -0.00007 110 2PY -0.00086 -0.00016 0.00000 -0.00004 -0.00003 111 2PZ -0.00030 -0.00006 -0.00005 0.00003 -0.00003 112 3S 0.01291 0.00254 0.00094 -0.00007 -0.00323 113 3PX -0.00031 0.00000 0.00058 -0.00043 0.00052 114 3PY -0.00036 -0.00017 0.00045 0.00072 0.00023 115 3PZ -0.00021 0.00004 0.00038 0.00015 0.00001 116 4XX -0.00803 -0.00174 -0.00014 -0.00015 0.00034 117 4YY -0.00809 -0.00180 -0.00049 -0.00001 0.00036 118 4ZZ -0.00802 -0.00170 0.00005 -0.00005 0.00033 119 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 120 4XZ -0.00002 -0.00002 -0.00017 -0.00031 0.00037 121 4YZ -0.00001 0.00000 0.00004 -0.00014 0.00014 122 16 O 1S -0.21107 0.97001 -0.00006 -0.00003 -0.00013 123 2S -0.00540 0.02518 0.00005 0.00011 -0.00031 124 2PX 0.00004 -0.00012 -0.00010 0.00010 0.00007 125 2PY -0.00021 0.00085 0.00000 0.00004 -0.00003 126 2PZ 0.00007 -0.00030 -0.00005 0.00003 0.00003 127 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0.00000 147 4YY 0.00020 0.00032 -0.00875 0.00004 0.00000 148 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 149 4XY -0.00016 0.00010 0.00000 0.00000 0.00004 150 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 151 4YZ -0.00005 0.00003 0.00000 0.00000 0.00006 152 18 H 1S 0.00009 0.00014 -0.00017 -0.00001 0.00000 153 2S 0.00007 0.00011 0.00248 0.00023 0.00000 154 19 H 1S 0.00007 0.00011 -0.00010 -0.00020 0.00000 155 2S -0.00001 -0.00001 0.00276 -0.00013 0.00000 156 20 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 157 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 158 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 159 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 160 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 161 3S -0.00085 0.00044 0.00055 0.00021 -0.00042 162 3PX -0.00009 0.00003 0.00004 0.00015 -0.00041 163 3PY 0.00025 -0.00013 0.00012 -0.00018 0.00110 164 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00053 165 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 166 4YY 0.00005 0.00001 -0.00001 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0.001589 2 C -0.023089 4.997704 -0.005162 0.001588 0.109989 -0.025767 3 C 0.109956 -0.005162 4.925788 0.363279 0.510454 -0.045694 4 H -0.025753 0.001588 0.363279 0.567389 -0.045687 -0.000262 5 C -0.005159 0.109989 0.510454 -0.045687 4.925823 0.363286 6 H 0.001589 -0.025767 -0.045694 -0.000262 0.363286 0.567414 7 H 0.000198 0.361815 0.000956 -0.000046 -0.009030 0.000009 8 H 0.361815 0.000198 -0.009024 0.000011 0.000954 -0.000046 9 C -0.035144 0.371201 -0.008780 0.000184 -0.016485 -0.002057 10 H 0.001629 -0.037736 0.000478 -0.000518 -0.005334 0.007980 11 H 0.002202 -0.034311 0.000390 0.000015 0.002128 -0.000280 12 C 0.371216 -0.035142 -0.016466 -0.002057 -0.008775 0.000183 13 H -0.037737 0.001628 -0.005338 0.007982 0.000478 -0.000518 14 H -0.034313 0.002204 0.002128 -0.000280 0.000390 0.000015 15 O -0.020551 -0.000062 0.232713 -0.034729 -0.040775 0.002098 16 O -0.000062 -0.020571 -0.040772 0.002099 0.232692 -0.034731 17 C 0.001067 0.001069 -0.062411 0.005481 -0.062409 0.005480 18 H 0.000225 0.000225 0.005053 -0.000315 0.005055 -0.000315 19 H -0.000105 -0.000105 0.005014 0.000718 0.005012 0.000718 20 C 0.566485 -0.040405 -0.014369 -0.000235 -0.027295 0.001171 21 H -0.049215 0.005883 0.000062 -0.000106 0.000248 0.000012 22 C -0.040407 0.566455 -0.027310 0.001172 -0.014399 -0.000233 23 H 0.005883 -0.049212 0.000248 0.000012 0.000060 -0.000106 7 8 9 10 11 12 1 C 0.000198 0.361815 -0.035144 0.001629 0.002202 0.371216 2 C 0.361815 0.000198 0.371201 -0.037736 -0.034311 -0.035142 3 C 0.000956 -0.009024 -0.008780 0.000478 0.000390 -0.016466 4 H -0.000046 0.000011 0.000184 -0.000518 0.000015 -0.002057 5 C -0.009030 0.000954 -0.016485 -0.005334 0.002128 -0.008775 6 H 0.000009 -0.000046 -0.002057 0.007980 -0.000280 0.000183 7 H 0.610162 -0.000004 -0.053194 -0.001211 -0.000549 0.005232 8 H -0.000004 0.610160 0.005231 -0.000165 -0.000109 -0.053196 9 C -0.053194 0.005231 5.075047 0.356984 0.368744 0.329393 10 H -0.001211 -0.000165 0.356984 0.625126 -0.043513 -0.028757 11 H -0.000549 -0.000109 0.368744 -0.043513 0.601327 -0.035159 12 C 0.005232 -0.053196 0.329393 -0.028757 -0.035159 5.075025 13 H -0.000165 -0.001211 -0.028755 -0.011488 0.004724 0.356984 14 H -0.000109 -0.000549 -0.035161 0.004723 -0.010699 0.368747 15 O -0.000014 0.000696 0.000172 -0.000004 -0.000001 0.000373 16 O 0.000697 -0.000014 0.000374 0.000142 -0.000024 0.000172 17 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 18 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 19 H 0.000000 0.000000 0.000004 0.000001 0.000000 0.000003 20 C 0.007080 -0.038424 -0.030175 0.000900 0.001847 -0.024790 21 H -0.000147 -0.007922 -0.000117 0.000016 -0.000002 0.005632 22 C -0.038425 0.007080 -0.024788 0.003514 -0.005843 -0.030176 23 H -0.007923 -0.000147 0.005632 -0.000186 -0.000063 -0.000117 13 14 15 16 17 18 1 C -0.037737 -0.034313 -0.020551 -0.000062 0.001067 0.000225 2 C 0.001628 0.002204 -0.000062 -0.020571 0.001069 0.000225 3 C -0.005338 0.002128 0.232713 -0.040772 -0.062411 0.005053 4 H 0.007982 -0.000280 -0.034729 0.002099 0.005481 -0.000315 5 C 0.000478 0.000390 -0.040775 0.232692 -0.062409 0.005055 6 H -0.000518 0.000015 0.002098 -0.034731 0.005480 -0.000315 7 H -0.000165 -0.000109 -0.000014 0.000697 -0.000074 0.000003 8 H -0.001211 -0.000549 0.000696 -0.000014 -0.000074 0.000003 9 C -0.028755 -0.035161 0.000172 0.000374 0.000003 -0.000003 10 H -0.011488 0.004723 -0.000004 0.000142 -0.000011 -0.000001 11 H 0.004724 -0.010699 -0.000001 -0.000024 0.000000 0.000000 12 C 0.356984 0.368747 0.000373 0.000172 0.000003 -0.000003 13 H 0.625131 -0.043515 0.000142 -0.000004 -0.000011 -0.000001 14 H -0.043515 0.601328 -0.000024 -0.000001 0.000000 0.000000 15 O 0.000142 -0.000024 8.198712 -0.046068 0.265665 -0.034034 16 O -0.000004 -0.000001 -0.046068 8.198779 0.265636 -0.034037 17 C -0.000011 0.000000 0.265665 0.265636 4.653334 0.369980 18 H -0.000001 0.000000 -0.034034 -0.034037 0.369980 0.603249 19 H 0.000001 0.000000 -0.050300 -0.050280 0.344910 -0.067853 20 C 0.003513 -0.005840 0.001654 0.002490 0.002094 -0.000031 21 H -0.000186 -0.000063 0.000445 -0.000014 0.000109 0.000087 22 C 0.000900 0.001846 0.002491 0.001657 0.002096 -0.000031 23 H 0.000016 -0.000002 -0.000013 0.000446 0.000109 0.000087 19 20 21 22 23 1 C -0.000105 0.566485 -0.049215 -0.040407 0.005883 2 C -0.000105 -0.040405 0.005883 0.566455 -0.049212 3 C 0.005014 -0.014369 0.000062 -0.027310 0.000248 4 H 0.000718 -0.000235 -0.000106 0.001172 0.000012 5 C 0.005012 -0.027295 0.000248 -0.014399 0.000060 6 H 0.000718 0.001171 0.000012 -0.000233 -0.000106 7 H 0.000000 0.007080 -0.000147 -0.038425 -0.007923 8 H 0.000000 -0.038424 -0.007922 0.007080 -0.000147 9 C 0.000004 -0.030175 -0.000117 -0.024788 0.005632 10 H 0.000001 0.000900 0.000016 0.003514 -0.000186 11 H 0.000000 0.001847 -0.000002 -0.005843 -0.000063 12 C 0.000003 -0.024790 0.005632 -0.030176 -0.000117 13 H 0.000001 0.003513 -0.000186 0.000900 0.000016 14 H 0.000000 -0.005840 -0.000063 0.001846 -0.000002 15 O -0.050300 0.001654 0.000445 0.002491 -0.000013 16 O -0.050280 0.002490 -0.000014 0.001657 0.000446 17 C 0.344910 0.002094 0.000109 0.002096 0.000109 18 H -0.067853 -0.000031 0.000087 -0.000031 0.000087 19 H 0.685764 0.000173 0.000002 0.000173 0.000002 20 C 0.000173 4.863610 0.367087 0.515096 -0.050156 21 H 0.000002 0.367087 0.612231 -0.050158 -0.007092 22 C 0.000173 0.515096 -0.050158 4.863679 0.367088 23 H 0.000002 -0.050156 -0.007092 0.367088 0.612226 Mulliken charges: 1 1 C -0.148387 2 C -0.148397 3 C 0.078809 4 H 0.160061 5 C 0.078778 6 H 0.160054 7 H 0.124739 8 H 0.124736 9 C -0.278309 10 H 0.127430 11 H 0.149176 12 C -0.278326 13 H 0.127431 14 H 0.149176 15 O -0.478585 16 O -0.478608 17 C 0.207953 18 H 0.152656 19 H 0.126151 20 C -0.101481 21 H 0.123209 22 C -0.101477 23 H 0.123209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023651 2 C -0.023658 3 C 0.238870 5 C 0.238833 9 C -0.001702 12 C -0.001719 15 O -0.478585 16 O -0.478608 17 C 0.486760 20 C 0.021728 22 C 0.021732 APT charges: 1 1 C -0.547527 2 C -0.547570 3 C -0.365767 4 H 0.470399 5 C -0.365815 6 H 0.470425 7 H 0.474715 8 H 0.474724 9 C -0.929072 10 H 0.389300 11 H 0.581455 12 C -0.929078 13 H 0.389267 14 H 0.581487 15 O -0.294076 16 O -0.294158 17 C -0.635519 18 H 0.468333 19 H 0.554538 20 C -0.457737 21 H 0.484696 22 C -0.457696 23 H 0.484679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072803 2 C -0.072855 3 C 0.104632 5 C 0.104609 9 C 0.041682 12 C 0.041676 15 O -0.294076 16 O -0.294158 17 C 0.387352 20 C 0.026959 22 C 0.026983 Electronic spatial extent (au): = 1484.6062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1304 Y= 0.0002 Z= -1.0805 Tot= 1.0884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5334 YY= -66.3087 ZZ= -62.1450 XY= -0.0004 XZ= 2.8294 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4623 YY= -2.3130 ZZ= 1.8507 XY= -0.0004 XZ= 2.8294 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8305 YYY= 0.0008 ZZZ= -0.9068 XYY= -4.1248 XXY= 0.0003 XXZ= 0.4820 XZZ= 10.9707 YZZ= 0.0007 YYZ= -2.7665 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.2786 YYYY= -453.2994 ZZZZ= -374.4877 XXXY= 0.0009 XXXZ= 18.8623 YYYX= -0.0018 YYYZ= -0.0003 ZZZX= 10.3772 ZZZY= 0.0007 XXYY= -281.1052 XXZZ= -255.0727 YYZZ= -134.4257 XXYZ= 0.0011 YYXZ= 1.2024 ZZXY= -0.0011 N-N= 6.492780084307D+02 E-N=-2.463670278715D+03 KE= 4.958785153373D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168218 29.026272 2 O -19.168207 29.026362 3 O -10.286196 15.888330 4 O -10.237371 15.880890 5 O -10.236766 15.892193 6 O -10.185538 15.881454 7 O -10.185371 15.887348 8 O -10.184892 15.891581 9 O -10.184880 15.885359 10 O -10.168944 15.876507 11 O -10.168452 15.886116 12 O -1.101980 2.290695 13 O -1.006338 2.783986 14 O -0.830775 1.393512 15 O -0.761115 1.732252 16 O -0.736143 1.474020 17 O -0.730062 1.511417 18 O -0.641574 1.869376 19 O -0.607822 1.686171 20 O -0.606806 1.515848 21 O -0.585449 1.406421 22 O -0.528744 1.345282 23 O -0.500498 1.235165 24 O -0.494853 0.989995 25 O -0.471066 1.373866 26 O -0.453349 1.135088 27 O -0.451617 1.556759 28 O -0.440103 1.451491 29 O -0.408436 1.373959 30 O -0.397529 1.223134 31 O -0.388587 1.327182 32 O -0.379434 1.743310 33 O -0.362690 1.568711 34 O -0.351152 2.040865 35 O -0.345903 1.374240 36 O -0.328599 2.081396 37 O -0.322502 1.473312 38 O -0.317366 1.377076 39 O -0.274586 1.487313 40 O -0.196479 1.365764 41 O -0.190470 1.729238 42 V -0.004370 1.488143 43 V 0.015586 1.609481 44 V 0.081112 0.915683 45 V 0.109341 1.691694 46 V 0.112860 1.182900 47 V 0.119799 0.934027 48 V 0.130542 1.028401 49 V 0.134057 1.167466 50 V 0.145572 1.773357 51 V 0.154850 1.481735 52 V 0.169755 1.335116 53 V 0.171604 1.162884 54 V 0.175414 1.494663 55 V 0.179906 1.660737 56 V 0.197522 1.278402 57 V 0.203254 1.209177 58 V 0.212433 2.244428 59 V 0.242897 1.376731 60 V 0.243390 1.425607 61 V 0.248200 1.299004 62 V 0.306229 1.659157 63 V 0.317217 1.461802 64 V 0.328377 1.783957 65 V 0.375737 2.419470 66 V 0.435647 1.972626 67 V 0.470948 1.834729 68 V 0.482471 1.850276 69 V 0.487227 1.726804 70 V 0.505852 1.942432 71 V 0.530505 2.108308 72 V 0.533863 2.088685 73 V 0.546614 2.681352 74 V 0.570254 2.012242 75 V 0.573903 2.105110 76 V 0.582673 1.892498 77 V 0.582964 2.336488 78 V 0.606048 2.036997 79 V 0.626294 1.940431 80 V 0.646976 2.545911 81 V 0.652151 2.586285 82 V 0.680402 2.398133 83 V 0.692128 2.207130 84 V 0.725593 2.417169 85 V 0.738544 2.504213 86 V 0.746760 2.101695 87 V 0.763441 2.598107 88 V 0.804994 2.688898 89 V 0.812858 2.491464 90 V 0.824304 2.636742 91 V 0.836064 2.551308 92 V 0.847878 2.540173 93 V 0.849355 2.716305 94 V 0.859264 2.470122 95 V 0.867002 2.760160 96 V 0.882530 2.477933 97 V 0.888323 2.765458 98 V 0.891428 2.716774 99 V 0.897380 2.423310 100 V 0.904457 2.639295 101 V 0.919759 2.646135 102 V 0.950913 2.583018 103 V 0.962981 2.719597 104 V 0.973518 2.509850 105 V 0.986138 2.710200 106 V 1.011735 2.618520 107 V 1.053124 2.445357 108 V 1.075716 2.865138 109 V 1.120697 2.669555 110 V 1.129625 2.447828 111 V 1.141402 2.492152 112 V 1.148145 2.914367 113 V 1.199771 2.731488 114 V 1.203491 2.411455 115 V 1.252081 2.445975 116 V 1.289377 2.609907 117 V 1.315054 3.091952 118 V 1.329439 2.513117 119 V 1.400562 2.552172 120 V 1.416777 2.597070 121 V 1.442070 2.616105 122 V 1.463370 2.613723 123 V 1.486796 2.664141 124 V 1.533195 2.751872 125 V 1.563746 2.818181 126 V 1.584064 2.786040 127 V 1.629696 2.827333 128 V 1.644500 2.794991 129 V 1.680342 2.875931 130 V 1.732234 2.882563 131 V 1.748692 2.876003 132 V 1.760335 3.109979 133 V 1.791856 3.008112 134 V 1.857961 3.081087 135 V 1.871407 3.169165 136 V 1.893787 3.373973 137 V 1.899427 3.266683 138 V 1.944686 3.274910 139 V 1.962072 3.459111 140 V 1.962698 3.436785 141 V 1.988659 3.743184 142 V 2.013180 3.679918 143 V 2.016425 3.663895 144 V 2.023505 3.501609 145 V 2.058439 3.568660 146 V 2.078298 3.498035 147 V 2.100146 3.469612 148 V 2.114052 3.533076 149 V 2.180899 3.673648 150 V 2.183990 3.632032 151 V 2.238147 3.551686 152 V 2.262662 3.626670 153 V 2.278352 3.580486 154 V 2.280405 3.536286 155 V 2.316539 3.724986 156 V 2.318525 3.592233 157 V 2.372627 3.753769 158 V 2.414535 3.846098 159 V 2.448792 3.808094 160 V 2.460037 3.797489 161 V 2.465281 3.877659 162 V 2.482866 3.839958 163 V 2.511879 4.034567 164 V 2.550874 3.957478 165 V 2.590357 4.382633 166 V 2.633557 4.413371 167 V 2.649047 4.254438 168 V 2.674748 4.232926 169 V 2.691969 4.389704 170 V 2.701729 4.316193 171 V 2.754628 4.304167 172 V 2.767906 4.287647 173 V 2.803556 4.637226 174 V 2.889353 4.502650 175 V 2.896263 4.659934 176 V 2.943446 4.757009 177 V 3.132703 4.940847 178 V 3.137986 4.875000 179 V 4.011991 10.923503 180 V 4.124967 10.774515 181 V 4.128420 10.127905 182 V 4.223957 10.320564 183 V 4.288279 10.229731 184 V 4.361279 10.437220 185 V 4.380842 10.329627 186 V 4.449032 10.396040 187 V 4.510033 10.505619 188 V 4.603985 10.569345 189 V 4.871603 11.531579 Total kinetic energy from orbitals= 4.958785153373D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.714 0.001 175.785 -17.108 -0.005 166.019 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336902 -0.000458373 -0.000102550 2 6 0.000328850 0.000449584 -0.000102472 3 6 -0.000286322 -0.000301431 0.000524725 4 1 0.000261282 0.000418155 -0.000253290 5 6 -0.000319469 0.000300708 0.000509044 6 1 0.000253246 -0.000420681 -0.000249245 7 1 0.000040639 -0.000447520 -0.000053557 8 1 0.000039533 0.000447437 -0.000051296 9 6 0.000195700 0.000082576 0.000249116 10 1 0.000150280 -0.000158836 -0.000504260 11 1 -0.000556972 -0.000145889 0.000096581 12 6 0.000200445 -0.000079700 0.000250296 13 1 0.000148819 0.000157864 -0.000504698 14 1 -0.000557638 0.000146716 0.000098409 15 8 0.000134799 0.000079384 -0.000036163 16 8 0.000190279 -0.000038182 -0.000035451 17 6 -0.000167779 -0.000033973 -0.000263616 18 1 -0.000240211 0.000004983 -0.000089276 19 1 -0.000214929 -0.000006531 -0.000028384 20 6 -0.000227249 -0.000098931 -0.000128520 21 1 0.000255122 0.000228090 0.000396613 22 6 -0.000219273 0.000103128 -0.000118551 23 1 0.000253946 -0.000228577 0.000396545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557638 RMS 0.000270613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000581933 RMS 0.000146546 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02851 0.00048 0.00203 0.00261 0.00316 Eigenvalues --- 0.00512 0.00844 0.01275 0.01407 0.01458 Eigenvalues --- 0.01612 0.01635 0.01912 0.02006 0.02558 Eigenvalues --- 0.02827 0.03232 0.03252 0.03525 0.03662 Eigenvalues --- 0.03886 0.03987 0.04422 0.04947 0.05135 Eigenvalues --- 0.05647 0.05957 0.06984 0.07215 0.08435 Eigenvalues --- 0.08965 0.09799 0.10305 0.11064 0.11541 Eigenvalues --- 0.11841 0.12357 0.13157 0.14712 0.17367 Eigenvalues --- 0.22048 0.23188 0.24482 0.26662 0.28130 Eigenvalues --- 0.29675 0.29824 0.31213 0.32641 0.32672 Eigenvalues --- 0.32893 0.33214 0.34527 0.35212 0.35506 Eigenvalues --- 0.35516 0.35646 0.35939 0.36102 0.40497 Eigenvalues --- 0.42011 0.42941 0.43962 Eigenvectors required to have negative eigenvalues: R5 R1 D59 D57 D70 1 0.54421 0.54412 -0.15976 0.15972 0.14238 D62 D47 D24 D42 D16 1 -0.14232 0.12504 -0.12502 -0.11878 0.11877 RFO step: Lambda0=4.161271238D-06 Lambda=-1.67304080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145611 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34202 -0.00015 0.00000 0.00625 0.00625 4.34828 R2 2.05651 0.00045 0.00000 0.00126 0.00126 2.05777 R3 2.86172 0.00024 0.00000 0.00052 0.00052 2.86224 R4 2.61366 0.00024 0.00000 -0.00059 -0.00059 2.61306 R5 4.34141 -0.00015 0.00000 0.00687 0.00687 4.34828 R6 2.05651 0.00045 0.00000 0.00126 0.00126 2.05777 R7 2.86171 0.00024 0.00000 0.00052 0.00052 2.86224 R8 2.61366 0.00025 0.00000 -0.00060 -0.00060 2.61306 R9 2.04263 0.00035 0.00000 0.00092 0.00092 2.04355 R10 2.61517 0.00015 0.00000 -0.00092 -0.00092 2.61425 R11 2.63210 -0.00022 0.00000 0.00002 0.00002 2.63212 R12 4.41696 -0.00003 0.00000 0.00496 0.00496 4.42192 R13 2.04265 0.00035 0.00000 0.00090 0.00090 2.04355 R14 2.63205 -0.00020 0.00000 0.00007 0.00007 2.63212 R15 4.41744 -0.00003 0.00000 0.00450 0.00450 4.42194 R16 2.07396 0.00053 0.00000 0.00156 0.00156 2.07552 R17 2.07458 0.00058 0.00000 0.00170 0.00170 2.07628 R18 2.94249 0.00027 0.00000 0.00106 0.00105 2.94355 R19 2.07396 0.00053 0.00000 0.00156 0.00156 2.07552 R20 2.07458 0.00058 0.00000 0.00171 0.00171 2.07628 R21 2.68499 -0.00022 0.00000 -0.00059 -0.00059 2.68440 R22 2.68517 -0.00027 0.00000 -0.00077 -0.00078 2.68440 R23 2.06701 -0.00015 0.00000 -0.00046 -0.00046 2.06655 R24 2.08770 -0.00016 0.00000 -0.00044 -0.00044 2.08725 R25 2.05285 0.00052 0.00000 0.00142 0.00142 2.05428 R26 2.66573 0.00014 0.00000 0.00148 0.00148 2.66722 R27 2.05285 0.00052 0.00000 0.00142 0.00142 2.05428 A1 1.73704 0.00001 0.00000 -0.00078 -0.00078 1.73626 A2 1.64491 -0.00001 0.00000 -0.00097 -0.00097 1.64394 A3 1.69930 0.00001 0.00000 -0.00080 -0.00080 1.69850 A4 2.02401 -0.00004 0.00000 -0.00033 -0.00033 2.02368 A5 2.07657 -0.00003 0.00000 0.00038 0.00038 2.07695 A6 2.10506 0.00006 0.00000 0.00101 0.00101 2.10607 A7 1.73700 0.00001 0.00000 -0.00074 -0.00074 1.73626 A8 1.64508 -0.00001 0.00000 -0.00114 -0.00114 1.64394 A9 1.69941 0.00001 0.00000 -0.00091 -0.00091 1.69850 A10 2.02400 -0.00003 0.00000 -0.00032 -0.00032 2.02368 A11 2.07653 -0.00002 0.00000 0.00042 0.00042 2.07695 A12 2.10501 0.00006 0.00000 0.00106 0.00106 2.10607 A13 1.54482 0.00009 0.00000 0.00122 0.00121 1.54603 A14 1.86851 0.00002 0.00000 -0.00012 -0.00012 1.86838 A15 1.78675 -0.00004 0.00000 -0.00190 -0.00190 1.78485 A16 2.21788 0.00006 0.00000 0.00300 0.00300 2.22089 A17 2.03564 -0.00015 0.00000 -0.00300 -0.00300 2.03264 A18 1.90138 0.00004 0.00000 0.00018 0.00018 1.90156 A19 1.81896 -0.00006 0.00000 -0.00354 -0.00353 1.81543 A20 1.86859 0.00002 0.00000 -0.00021 -0.00021 1.86838 A21 1.54498 0.00008 0.00000 0.00106 0.00105 1.54603 A22 1.78664 -0.00004 0.00000 -0.00179 -0.00179 1.78485 A23 2.21775 0.00006 0.00000 0.00314 0.00314 2.22089 A24 1.90142 0.00003 0.00000 0.00014 0.00013 1.90156 A25 2.03564 -0.00014 0.00000 -0.00300 -0.00300 2.03264 A26 1.81879 -0.00006 0.00000 -0.00336 -0.00335 1.81543 A27 1.92310 -0.00004 0.00000 -0.00036 -0.00036 1.92274 A28 1.88513 0.00007 0.00000 0.00084 0.00084 1.88597 A29 1.96915 -0.00004 0.00000 0.00002 0.00002 1.96917 A30 1.83811 -0.00001 0.00000 0.00014 0.00014 1.83825 A31 1.93715 0.00003 0.00000 -0.00048 -0.00048 1.93667 A32 1.90574 -0.00002 0.00000 -0.00012 -0.00012 1.90562 A33 1.77101 -0.00004 0.00000 0.00210 0.00209 1.77311 A34 1.96916 -0.00004 0.00000 0.00001 0.00001 1.96917 A35 1.92307 -0.00004 0.00000 -0.00033 -0.00033 1.92274 A36 1.88516 0.00007 0.00000 0.00081 0.00081 1.88597 A37 1.93716 0.00003 0.00000 -0.00049 -0.00049 1.93667 A38 1.90574 -0.00002 0.00000 -0.00012 -0.00012 1.90562 A39 1.83809 -0.00001 0.00000 0.00016 0.00016 1.83825 A40 1.77115 -0.00004 0.00000 0.00197 0.00197 1.77311 A41 1.84817 -0.00023 0.00000 -0.00095 -0.00095 1.84722 A42 1.84810 -0.00022 0.00000 -0.00089 -0.00089 1.84722 A43 1.87199 0.00038 0.00000 0.00062 0.00062 1.87260 A44 1.91302 -0.00017 0.00000 -0.00082 -0.00082 1.91220 A45 1.91836 -0.00010 0.00000 -0.00041 -0.00041 1.91795 A46 1.91288 -0.00017 0.00000 -0.00068 -0.00068 1.91220 A47 1.91842 -0.00011 0.00000 -0.00047 -0.00047 1.91795 A48 1.92833 0.00018 0.00000 0.00172 0.00172 1.93004 A49 2.09656 0.00004 0.00000 0.00012 0.00012 2.09668 A50 2.06880 -0.00003 0.00000 0.00013 0.00013 2.06893 A51 2.09085 -0.00002 0.00000 -0.00061 -0.00061 2.09024 A52 2.06879 -0.00003 0.00000 0.00015 0.00015 2.06893 A53 2.09657 0.00004 0.00000 0.00011 0.00011 2.09668 A54 2.09083 -0.00002 0.00000 -0.00059 -0.00059 2.09024 D1 -0.92970 0.00010 0.00000 0.00397 0.00397 -0.92573 D2 3.11032 0.00000 0.00000 0.00034 0.00034 3.11066 D3 1.11167 -0.00004 0.00000 0.00102 0.00102 1.11269 D4 1.11646 0.00006 0.00000 0.00328 0.00328 1.11974 D5 -1.12671 -0.00004 0.00000 -0.00035 -0.00035 -1.12706 D6 -3.12535 -0.00007 0.00000 0.00033 0.00033 -3.12502 D7 -3.04386 0.00012 0.00000 0.00399 0.00399 -3.03987 D8 0.99615 0.00002 0.00000 0.00036 0.00036 0.99651 D9 -1.00249 -0.00001 0.00000 0.00104 0.00104 -1.00145 D10 1.21274 -0.00001 0.00000 0.00068 0.00068 1.21342 D11 -0.96309 0.00000 0.00000 0.00157 0.00157 -0.96153 D12 -2.96230 -0.00001 0.00000 0.00110 0.00110 -2.96120 D13 3.00611 -0.00001 0.00000 -0.00076 -0.00076 3.00534 D14 0.83027 0.00000 0.00000 0.00012 0.00012 0.83039 D15 -1.16894 -0.00001 0.00000 -0.00034 -0.00034 -1.16928 D16 -0.55252 -0.00003 0.00000 0.00203 0.00203 -0.55048 D17 -2.72835 -0.00001 0.00000 0.00292 0.00292 -2.72543 D18 1.55563 -0.00003 0.00000 0.00245 0.00245 1.55808 D19 1.74213 -0.00002 0.00000 -0.00244 -0.00244 1.73970 D20 -1.15160 0.00002 0.00000 -0.00074 -0.00074 -1.15234 D21 -0.09407 -0.00002 0.00000 -0.00114 -0.00114 -0.09521 D22 -2.98781 0.00002 0.00000 0.00056 0.00056 -2.98724 D23 -2.80632 -0.00001 0.00000 -0.00385 -0.00385 -2.81018 D24 0.58313 0.00003 0.00000 -0.00215 -0.00215 0.58097 D25 -3.11042 0.00000 0.00000 -0.00023 -0.00023 -3.11065 D26 0.92965 -0.00010 0.00000 -0.00392 -0.00392 0.92573 D27 -1.11175 0.00003 0.00000 -0.00094 -0.00094 -1.11269 D28 1.12658 0.00004 0.00000 0.00048 0.00048 1.12706 D29 -1.11652 -0.00006 0.00000 -0.00321 -0.00322 -1.11974 D30 3.12526 0.00007 0.00000 -0.00023 -0.00023 3.12503 D31 -0.99628 -0.00002 0.00000 -0.00022 -0.00022 -0.99651 D32 3.04380 -0.00012 0.00000 -0.00392 -0.00392 3.03988 D33 1.00240 0.00001 0.00000 -0.00094 -0.00094 1.00146 D34 0.96311 0.00000 0.00000 -0.00158 -0.00158 0.96153 D35 2.96234 0.00001 0.00000 -0.00113 -0.00113 2.96121 D36 -1.21273 0.00001 0.00000 -0.00069 -0.00069 -1.21342 D37 -0.83029 0.00000 0.00000 -0.00010 -0.00010 -0.83039 D38 1.16894 0.00001 0.00000 0.00035 0.00035 1.16929 D39 -3.00613 0.00002 0.00000 0.00079 0.00079 -3.00534 D40 2.72860 0.00001 0.00000 -0.00315 -0.00316 2.72544 D41 -1.55536 0.00002 0.00000 -0.00271 -0.00271 -1.55807 D42 0.55276 0.00003 0.00000 -0.00226 -0.00226 0.55049 D43 1.15166 -0.00002 0.00000 0.00068 0.00068 1.15234 D44 -1.74194 0.00002 0.00000 0.00225 0.00225 -1.73970 D45 2.98787 -0.00002 0.00000 -0.00063 -0.00063 2.98724 D46 0.09426 0.00002 0.00000 0.00094 0.00094 0.09520 D47 -0.58333 -0.00003 0.00000 0.00235 0.00235 -0.58097 D48 2.80625 0.00001 0.00000 0.00392 0.00392 2.81017 D49 -0.64619 -0.00009 0.00000 -0.00140 -0.00139 -0.64758 D50 1.28020 0.00002 0.00000 0.00018 0.00018 1.28039 D51 -2.44574 -0.00007 0.00000 0.00039 0.00039 -2.44535 D52 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 D53 1.77019 0.00016 0.00000 0.00263 0.00263 1.77282 D54 -1.91999 0.00002 0.00000 0.00203 0.00203 -1.91796 D55 -1.76984 -0.00016 0.00000 -0.00299 -0.00299 -1.77283 D56 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D57 2.59329 -0.00014 0.00000 -0.00089 -0.00089 2.59240 D58 1.92019 -0.00002 0.00000 -0.00223 -0.00223 1.91796 D59 -2.59287 0.00014 0.00000 0.00047 0.00047 -2.59240 D60 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D61 2.16003 0.00000 0.00000 0.00062 0.00062 2.16065 D62 -2.47201 0.00004 0.00000 0.00025 0.00025 -2.47175 D63 0.18558 -0.00002 0.00000 0.00158 0.00158 0.18716 D64 0.33816 0.00001 0.00000 0.00334 0.00334 0.34150 D65 0.64618 0.00009 0.00000 0.00140 0.00140 0.64758 D66 -1.28042 -0.00002 0.00000 0.00004 0.00003 -1.28039 D67 2.44569 0.00007 0.00000 -0.00034 -0.00034 2.44534 D68 -2.16028 0.00000 0.00000 -0.00037 -0.00037 -2.16065 D69 -0.18577 0.00002 0.00000 -0.00139 -0.00139 -0.18715 D70 2.47163 -0.00004 0.00000 0.00013 0.00013 2.47176 D71 -0.33813 -0.00001 0.00000 -0.00336 -0.00336 -0.34149 D72 -0.62077 0.00006 0.00000 0.00097 0.00097 -0.61980 D73 -2.64964 0.00000 0.00000 0.00008 0.00008 -2.64956 D74 1.57333 0.00000 0.00000 0.00038 0.00038 1.57371 D75 -0.00012 0.00000 0.00000 0.00012 0.00012 -0.00001 D76 2.16799 -0.00005 0.00000 -0.00068 -0.00068 2.16731 D77 -2.09648 -0.00005 0.00000 -0.00084 -0.00084 -2.09732 D78 -2.16827 0.00005 0.00000 0.00094 0.00094 -2.16732 D79 -0.00015 0.00000 0.00000 0.00015 0.00015 -0.00001 D80 2.01856 0.00000 0.00000 -0.00001 -0.00001 2.01854 D81 2.09619 0.00005 0.00000 0.00112 0.00112 2.09731 D82 -2.01888 0.00000 0.00000 0.00032 0.00032 -2.01856 D83 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D84 0.62090 -0.00006 0.00000 -0.00111 -0.00111 0.61979 D85 -1.57318 -0.00001 0.00000 -0.00053 -0.00053 -1.57372 D86 2.64979 0.00000 0.00000 -0.00023 -0.00023 2.64955 D87 -0.29884 -0.00004 0.00000 -0.00258 -0.00258 -0.30142 D88 -2.37434 0.00004 0.00000 -0.00168 -0.00168 -2.37602 D89 1.78629 -0.00001 0.00000 -0.00302 -0.00302 1.78327 D90 0.29891 0.00004 0.00000 0.00251 0.00251 0.30142 D91 2.37450 -0.00004 0.00000 0.00152 0.00152 2.37602 D92 -1.78618 0.00000 0.00000 0.00291 0.00291 -1.78327 D93 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D94 2.89453 -0.00003 0.00000 -0.00155 -0.00155 2.89298 D95 -2.89448 0.00003 0.00000 0.00150 0.00150 -2.89298 D96 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006631 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-6.284258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246152 0.480244 0.001347 2 6 0 0.246216 -2.252534 0.001227 3 6 0 2.104552 -0.194347 -1.175903 4 1 0 1.799169 0.460212 -1.980718 5 6 0 2.104584 -1.577748 -1.175969 6 1 0 1.799229 -2.232245 -1.980843 7 1 0 0.385076 -3.331472 -0.047440 8 1 0 0.384960 1.559194 -0.047223 9 6 0 -0.733902 -1.664953 -0.992867 10 1 0 -0.534182 -2.057845 -1.998875 11 1 0 -1.738883 -2.026030 -0.734360 12 6 0 -0.733935 -0.107294 -0.992802 13 1 0 -0.534225 0.285690 -1.998775 14 1 0 -1.738934 0.253717 -0.734271 15 8 0 3.146077 0.257986 -0.369259 16 8 0 3.146131 -2.030110 -0.369369 17 6 0 3.936457 -0.886057 -0.078836 18 1 0 4.204908 -0.886102 0.981272 19 1 0 4.843508 -0.886006 -0.709105 20 6 0 0.535591 -0.180475 1.181067 21 1 0 0.979024 0.359124 2.014094 22 6 0 0.535626 -1.591906 1.181004 23 1 0 0.979086 -2.131557 2.013983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732778 0.000000 3 C 2.301009 3.012505 0.000000 4 H 2.518104 3.701183 1.081403 0.000000 5 C 3.012503 2.301012 1.383402 2.212279 0.000000 6 H 3.701179 2.518107 2.212280 2.692457 1.081402 7 H 3.814560 1.088926 3.751211 4.484873 2.702930 8 H 1.088926 3.814560 2.702928 2.635555 3.751211 9 C 2.559461 1.514630 3.202032 3.450888 2.845722 10 H 3.324411 2.155767 3.333591 3.432997 2.805486 11 H 3.280707 2.129087 4.280423 4.500291 3.894639 12 C 1.514630 2.559461 2.845719 2.777528 3.202027 13 H 2.155766 3.324406 2.805476 2.339981 3.333576 14 H 2.129087 3.280712 3.894635 3.756919 4.280419 15 O 2.931948 3.853462 1.392858 2.109942 2.259515 16 O 3.853464 2.931949 2.259515 3.257676 1.392858 17 C 3.935932 3.935931 2.244526 3.161897 2.244526 18 H 4.301036 4.301032 3.089243 4.046421 3.089243 19 H 4.848409 4.848409 2.863245 3.563327 2.863246 20 C 1.382774 2.401914 2.831455 3.464677 3.157487 21 H 2.145442 3.377781 3.427714 4.079384 3.898058 22 C 2.401914 1.382773 3.157485 3.975451 2.831457 23 H 3.377781 2.145442 3.898055 4.831918 3.427716 6 7 8 9 10 6 H 0.000000 7 H 2.635560 0.000000 8 H 4.484869 4.890666 0.000000 9 C 2.777529 2.218835 3.541359 0.000000 10 H 2.339988 2.505047 4.211501 1.098318 0.000000 11 H 3.756925 2.585970 4.223351 1.098722 1.746802 12 C 3.450878 3.541358 2.218835 1.557659 2.203800 13 H 3.432976 4.211495 2.505048 2.203800 2.343535 14 H 4.500283 4.223356 2.585967 2.181343 2.897235 15 O 3.257676 4.539924 3.069303 4.375023 4.643601 16 O 2.109942 3.069301 4.539928 3.946739 4.025017 17 C 3.161898 4.312001 4.312005 4.822280 5.004623 18 H 4.046421 4.650721 4.650729 5.375471 5.719548 19 H 3.563329 5.127936 5.127938 5.638687 5.652987 20 C 3.975452 3.385361 2.134908 2.922547 3.844602 21 H 4.831920 4.268864 2.458070 4.009093 4.922952 22 C 3.464680 2.134908 3.385361 2.518482 3.387214 23 H 4.079388 2.458070 4.268864 3.491875 4.289340 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897240 1.098319 0.000000 14 H 2.279747 1.098722 1.746802 0.000000 15 O 5.404893 3.946737 4.025011 4.898631 0.000000 16 O 4.898633 4.375020 4.643589 5.404894 2.288095 17 C 5.825696 4.822279 5.004614 5.825697 1.420521 18 H 6.290587 5.375471 5.719542 6.290591 2.062521 19 H 6.680432 5.638684 5.652976 6.680430 2.074966 20 C 3.499738 2.518483 3.387213 3.005080 3.067637 21 H 4.542024 3.491876 4.289340 3.866771 3.222843 22 C 3.005075 2.922548 3.844599 3.499746 3.555260 23 H 3.866766 4.009094 4.922949 4.542033 4.010687 16 17 18 19 20 16 O 0.000000 17 C 1.420521 0.000000 18 H 2.062521 1.093570 0.000000 19 H 2.074966 1.104527 1.806982 0.000000 20 C 3.555266 3.694738 3.741886 4.756960 0.000000 21 H 4.010696 3.831089 3.608828 4.888803 1.087076 22 C 3.067640 3.694736 3.741883 4.756959 1.411431 23 H 3.222847 3.831084 3.608820 4.888800 2.167293 21 22 23 21 H 0.000000 22 C 2.167293 0.000000 23 H 2.490682 1.087076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102828 1.366390 0.286949 2 6 0 -1.102827 -1.366389 0.286955 3 6 0 0.755780 0.691701 -0.889918 4 1 0 0.450565 1.346229 -1.694821 5 6 0 0.755780 -0.691700 -0.889919 6 1 0 0.450563 -1.346228 -1.694821 7 1 0 -0.963982 -2.445333 0.238364 8 1 0 -0.963986 2.445334 0.238355 9 6 0 -2.082743 -0.778832 -0.707352 10 1 0 -1.882840 -1.171774 -1.713304 11 1 0 -3.087781 -1.139873 -0.449019 12 6 0 -2.082740 0.778827 -0.707359 13 1 0 -1.882829 1.171761 -1.713313 14 1 0 -3.087779 1.139874 -0.449036 15 8 0 1.797163 1.144047 -0.083097 16 8 0 1.797164 -1.144048 -0.083101 17 6 0 2.587461 -0.000001 0.207529 18 1 0 2.855711 -0.000002 1.267688 19 1 0 3.494632 0.000000 -0.422567 20 6 0 -0.813627 0.705718 1.466754 21 1 0 -0.370340 1.245346 2.299840 22 6 0 -0.813626 -0.705713 1.466756 23 1 0 -0.370336 -1.245336 2.299844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534296 0.9990728 0.9274464 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1485614255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\TSOpt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000075 0.000008 Ang= 0.01 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) = -500.490586539 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000000831 -0.000000785 -0.000001426 2 6 0.000000831 0.000000773 -0.000001510 3 6 -0.000002070 0.000001567 0.000001123 4 1 0.000002253 0.000000099 -0.000000655 5 6 -0.000001988 -0.000001578 0.000001275 6 1 0.000002249 -0.000000092 -0.000000740 7 1 -0.000000136 -0.000000948 -0.000000459 8 1 -0.000000121 0.000000967 -0.000000479 9 6 0.000000944 0.000000166 0.000000133 10 1 0.000001257 -0.000000499 -0.000002336 11 1 -0.000001080 -0.000000595 -0.000001355 12 6 0.000000896 -0.000000197 0.000000145 13 1 0.000001235 0.000000517 -0.000002369 14 1 -0.000001103 0.000000606 -0.000001343 15 8 0.000000403 0.000000344 0.000001228 16 8 0.000000227 -0.000000469 0.000001292 17 6 -0.000000031 0.000000083 0.000002031 18 1 -0.000000642 -0.000000010 0.000001987 19 1 0.000000136 0.000000032 0.000001818 20 6 -0.000001048 -0.000000642 -0.000000072 21 1 -0.000001031 0.000000558 0.000000915 22 6 -0.000000967 0.000000655 -0.000000114 23 1 -0.000001046 -0.000000551 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001602 RMS 0.000000389 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02843 0.00048 0.00203 0.00261 0.00316 Eigenvalues --- 0.00511 0.00844 0.01274 0.01407 0.01458 Eigenvalues --- 0.01612 0.01635 0.01912 0.02004 0.02558 Eigenvalues --- 0.02827 0.03232 0.03252 0.03525 0.03662 Eigenvalues --- 0.03886 0.03987 0.04422 0.04947 0.05134 Eigenvalues --- 0.05647 0.05957 0.06984 0.07215 0.08435 Eigenvalues --- 0.08965 0.09799 0.10305 0.11064 0.11541 Eigenvalues --- 0.11841 0.12357 0.13157 0.14712 0.17367 Eigenvalues --- 0.22048 0.23188 0.24482 0.26662 0.28130 Eigenvalues --- 0.29675 0.29823 0.31213 0.32641 0.32672 Eigenvalues --- 0.32891 0.33214 0.34527 0.35212 0.35505 Eigenvalues --- 0.35516 0.35644 0.35939 0.36101 0.40498 Eigenvalues --- 0.42011 0.42941 0.43961 Eigenvectors required to have negative eigenvalues: R1 R5 D57 D59 D62 1 0.54422 0.54420 0.16007 -0.16006 -0.14223 D70 D47 D24 D16 D42 1 0.14222 0.12505 -0.12504 0.11879 -0.11878 RFO step: Lambda0=1.146901133D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34828 0.00000 0.00000 0.00005 0.00005 4.34832 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R11 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R12 4.42192 0.00000 0.00000 0.00007 0.00007 4.42199 R13 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 4.42194 0.00000 0.00000 0.00005 0.00005 4.42199 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R26 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R27 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A2 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A3 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A4 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A8 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A9 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A14 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A15 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A16 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A17 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A18 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A19 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A22 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A23 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A26 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A32 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A33 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A34 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A35 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A36 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A40 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A41 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A42 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A43 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A44 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A45 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A49 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A50 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A51 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A52 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A53 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A54 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 D1 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D2 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D3 1.11269 0.00000 0.00000 0.00001 0.00001 1.11270 D4 1.11974 0.00000 0.00000 0.00001 0.00001 1.11975 D5 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D6 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D7 -3.03987 0.00000 0.00000 0.00001 0.00001 -3.03987 D8 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D9 -1.00145 0.00000 0.00000 0.00001 0.00001 -1.00145 D10 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D11 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D12 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D13 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D14 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D15 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D16 -0.55048 0.00000 0.00000 0.00001 0.00001 -0.55048 D17 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72542 D18 1.55808 0.00000 0.00000 0.00001 0.00001 1.55809 D19 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D20 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D21 -0.09521 0.00000 0.00000 0.00000 0.00000 -0.09520 D22 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D23 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D24 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D25 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D26 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D27 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D28 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D29 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D30 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D31 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D32 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D33 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D34 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D35 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D36 -1.21342 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D37 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D38 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D39 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D40 2.72544 0.00000 0.00000 -0.00002 -0.00002 2.72543 D41 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D42 0.55049 0.00000 0.00000 -0.00002 -0.00002 0.55048 D43 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D44 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D45 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D46 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D47 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D48 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D49 -0.64758 0.00000 0.00000 0.00001 0.00001 -0.64757 D50 1.28039 0.00000 0.00000 0.00002 0.00002 1.28041 D51 -2.44535 0.00000 0.00000 0.00002 0.00002 -2.44533 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D54 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D55 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 D58 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D59 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59240 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D62 -2.47175 0.00000 0.00000 0.00001 0.00001 -2.47174 D63 0.18716 0.00000 0.00000 0.00001 0.00001 0.18717 D64 0.34150 0.00000 0.00000 -0.00001 -0.00001 0.34149 D65 0.64758 0.00000 0.00000 0.00000 0.00000 0.64757 D66 -1.28039 0.00000 0.00000 -0.00002 -0.00002 -1.28041 D67 2.44534 0.00000 0.00000 -0.00001 -0.00001 2.44533 D68 -2.16065 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D69 -0.18715 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D70 2.47176 0.00000 0.00000 -0.00002 -0.00002 2.47174 D71 -0.34149 0.00000 0.00000 0.00000 0.00000 -0.34149 D72 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D73 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D74 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D77 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D78 -2.16732 0.00000 0.00000 0.00001 0.00001 -2.16732 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.01854 0.00000 0.00000 0.00000 0.00000 2.01855 D81 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D82 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 0.61979 0.00000 0.00000 0.00001 0.00001 0.61980 D85 -1.57372 0.00000 0.00000 0.00001 0.00001 -1.57371 D86 2.64955 0.00000 0.00000 0.00001 0.00001 2.64956 D87 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D88 -2.37602 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D89 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D90 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D91 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D92 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D95 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.799350D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,5) 2.301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,22) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3834 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3929 -DE/DX = 0.0 ! ! R12 R(4,13) 2.34 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R14 R(5,16) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,10) 2.34 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4205 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,19) 1.1045 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0871 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4114 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0871 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.4806 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.1907 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.3168 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9485 -DE/DX = 0.0 ! ! A5 A(8,1,20) 119.0004 -DE/DX = 0.0 ! ! A6 A(12,1,20) 120.6688 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.4805 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.1907 -DE/DX = 0.0 ! ! A9 A(5,2,22) 97.3168 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9486 -DE/DX = 0.0 ! ! A11 A(7,2,22) 119.0004 -DE/DX = 0.0 ! ! A12 A(9,2,22) 120.6687 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5811 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0505 -DE/DX = 0.0 ! ! A15 A(1,3,15) 102.2643 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.2474 -DE/DX = 0.0 ! ! A17 A(4,3,15) 116.4619 -DE/DX = 0.0 ! ! A18 A(5,3,15) 108.9511 -DE/DX = 0.0 ! ! A19 A(3,4,13) 104.0164 -DE/DX = 0.0 ! ! A20 A(2,5,3) 107.0504 -DE/DX = 0.0 ! ! A21 A(2,5,6) 88.5812 -DE/DX = 0.0 ! ! A22 A(2,5,16) 102.2643 -DE/DX = 0.0 ! ! A23 A(3,5,6) 127.2474 -DE/DX = 0.0 ! ! A24 A(3,5,16) 108.9511 -DE/DX = 0.0 ! ! A25 A(6,5,16) 116.4619 -DE/DX = 0.0 ! ! A26 A(5,6,10) 104.0166 -DE/DX = 0.0 ! ! A27 A(2,9,10) 110.1648 -DE/DX = 0.0 ! ! A28 A(2,9,11) 108.0581 -DE/DX = 0.0 ! ! A29 A(2,9,12) 112.8253 -DE/DX = 0.0 ! ! A30 A(10,9,11) 105.3238 -DE/DX = 0.0 ! ! A31 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A32 A(11,9,12) 109.184 -DE/DX = 0.0 ! ! A33 A(6,10,9) 101.5916 -DE/DX = 0.0 ! ! A34 A(1,12,9) 112.8253 -DE/DX = 0.0 ! ! A35 A(1,12,13) 110.1648 -DE/DX = 0.0 ! ! A36 A(1,12,14) 108.0582 -DE/DX = 0.0 ! ! A37 A(9,12,13) 110.9629 -DE/DX = 0.0 ! ! A38 A(9,12,14) 109.184 -DE/DX = 0.0 ! ! A39 A(13,12,14) 105.3238 -DE/DX = 0.0 ! ! A40 A(4,13,12) 101.5919 -DE/DX = 0.0 ! ! A41 A(3,15,17) 105.8377 -DE/DX = 0.0 ! ! A42 A(5,16,17) 105.8377 -DE/DX = 0.0 ! ! A43 A(15,17,16) 107.2924 -DE/DX = 0.0 ! ! A44 A(15,17,18) 109.5611 -DE/DX = 0.0 ! ! A45 A(15,17,19) 109.8905 -DE/DX = 0.0 ! ! A46 A(16,17,18) 109.5611 -DE/DX = 0.0 ! ! A47 A(16,17,19) 109.8904 -DE/DX = 0.0 ! ! A48 A(18,17,19) 110.5834 -DE/DX = 0.0 ! ! A49 A(1,20,21) 120.1309 -DE/DX = 0.0 ! ! A50 A(1,20,22) 118.5411 -DE/DX = 0.0 ! ! A51 A(21,20,22) 119.7622 -DE/DX = 0.0 ! ! A52 A(2,22,20) 118.5411 -DE/DX = 0.0 ! ! A53 A(2,22,23) 120.1309 -DE/DX = 0.0 ! ! A54 A(20,22,23) 119.7622 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.0402 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2276 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 63.7526 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 64.1566 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5756 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -179.0506 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) -174.1719 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 57.0959 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -57.3791 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.5241 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.0914 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.6642 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.1936 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.5781 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9947 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -31.5404 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -156.1559 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 89.2713 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 99.6773 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -66.0241 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -5.4549 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -171.1563 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -161.0112 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 33.2873 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2273 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.0405 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -63.7523 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5759 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -64.1563 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 179.0509 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -57.0956 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) 174.1722 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 57.3794 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.0919 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.6647 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.5236 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5776 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.9952 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.1931 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 156.1564 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -89.2708 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 31.5409 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 66.0242 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -99.6774 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 171.1563 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) 5.4548 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -33.2873 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 161.0112 -DE/DX = 0.0 ! ! D49 D(1,3,4,13) -37.1037 -DE/DX = 0.0 ! ! D50 D(5,3,4,13) 73.3607 -DE/DX = 0.0 ! ! D51 D(15,3,4,13) -140.1082 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) -0.0002 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 101.5752 -DE/DX = 0.0 ! ! D54 D(1,3,5,16) -109.8912 -DE/DX = 0.0 ! ! D55 D(4,3,5,2) -101.5756 -DE/DX = 0.0 ! ! D56 D(4,3,5,6) -0.0002 -DE/DX = 0.0 ! ! D57 D(4,3,5,16) 148.5334 -DE/DX = 0.0 ! ! D58 D(15,3,5,2) 109.8909 -DE/DX = 0.0 ! ! D59 D(15,3,5,6) -148.5337 -DE/DX = 0.0 ! ! D60 D(15,3,5,16) -0.0001 -DE/DX = 0.0 ! ! D61 D(1,3,15,17) 123.7963 -DE/DX = 0.0 ! ! D62 D(4,3,15,17) -141.621 -DE/DX = 0.0 ! ! D63 D(5,3,15,17) 10.7233 -DE/DX = 0.0 ! ! D64 D(3,4,13,12) 19.5667 -DE/DX = 0.0 ! ! D65 D(2,5,6,10) 37.1034 -DE/DX = 0.0 ! ! D66 D(3,5,6,10) -73.361 -DE/DX = 0.0 ! ! D67 D(16,5,6,10) 140.1077 -DE/DX = 0.0 ! ! D68 D(2,5,16,17) -123.796 -DE/DX = 0.0 ! ! D69 D(3,5,16,17) -10.7232 -DE/DX = 0.0 ! ! D70 D(6,5,16,17) 141.6213 -DE/DX = 0.0 ! ! D71 D(5,6,10,9) -19.566 -DE/DX = 0.0 ! ! D72 D(2,9,10,6) -35.5117 -DE/DX = 0.0 ! ! D73 D(11,9,10,6) -151.8087 -DE/DX = 0.0 ! ! D74 D(12,9,10,6) 90.1669 -DE/DX = 0.0 ! ! D75 D(2,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D76 D(2,9,12,13) 124.1778 -DE/DX = 0.0 ! ! D77 D(2,9,12,14) -120.1678 -DE/DX = 0.0 ! ! D78 D(10,9,12,1) -124.1785 -DE/DX = 0.0 ! ! D79 D(10,9,12,13) -0.0004 -DE/DX = 0.0 ! ! D80 D(10,9,12,14) 115.6541 -DE/DX = 0.0 ! ! D81 D(11,9,12,1) 120.167 -DE/DX = 0.0 ! ! D82 D(11,9,12,13) -115.6549 -DE/DX = 0.0 ! ! D83 D(11,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D84 D(1,12,13,4) 35.5112 -DE/DX = 0.0 ! ! D85 D(9,12,13,4) -90.1674 -DE/DX = 0.0 ! ! D86 D(14,12,13,4) 151.8082 -DE/DX = 0.0 ! ! D87 D(3,15,17,16) -17.2701 -DE/DX = 0.0 ! ! D88 D(3,15,17,18) -136.1357 -DE/DX = 0.0 ! ! D89 D(3,15,17,19) 102.1738 -DE/DX = 0.0 ! ! D90 D(5,16,17,15) 17.2701 -DE/DX = 0.0 ! ! D91 D(5,16,17,18) 136.1356 -DE/DX = 0.0 ! ! D92 D(5,16,17,19) -102.1739 -DE/DX = 0.0 ! ! D93 D(1,20,22,2) -0.0001 -DE/DX = 0.0 ! ! D94 D(1,20,22,23) 165.7554 -DE/DX = 0.0 ! ! D95 D(21,20,22,2) -165.7556 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246152 0.480244 0.001347 2 6 0 0.246216 -2.252534 0.001227 3 6 0 2.104552 -0.194347 -1.175903 4 1 0 1.799169 0.460212 -1.980718 5 6 0 2.104584 -1.577748 -1.175969 6 1 0 1.799229 -2.232245 -1.980843 7 1 0 0.385076 -3.331472 -0.047440 8 1 0 0.384960 1.559194 -0.047223 9 6 0 -0.733902 -1.664953 -0.992867 10 1 0 -0.534182 -2.057845 -1.998875 11 1 0 -1.738883 -2.026030 -0.734360 12 6 0 -0.733935 -0.107294 -0.992802 13 1 0 -0.534225 0.285690 -1.998775 14 1 0 -1.738934 0.253717 -0.734271 15 8 0 3.146077 0.257986 -0.369259 16 8 0 3.146131 -2.030110 -0.369369 17 6 0 3.936457 -0.886057 -0.078836 18 1 0 4.204908 -0.886102 0.981272 19 1 0 4.843508 -0.886006 -0.709105 20 6 0 0.535591 -0.180475 1.181067 21 1 0 0.979024 0.359124 2.014094 22 6 0 0.535626 -1.591906 1.181004 23 1 0 0.979086 -2.131557 2.013983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732778 0.000000 3 C 2.301009 3.012505 0.000000 4 H 2.518104 3.701183 1.081403 0.000000 5 C 3.012503 2.301012 1.383402 2.212279 0.000000 6 H 3.701179 2.518107 2.212280 2.692457 1.081402 7 H 3.814560 1.088926 3.751211 4.484873 2.702930 8 H 1.088926 3.814560 2.702928 2.635555 3.751211 9 C 2.559461 1.514630 3.202032 3.450888 2.845722 10 H 3.324411 2.155767 3.333591 3.432997 2.805486 11 H 3.280707 2.129087 4.280423 4.500291 3.894639 12 C 1.514630 2.559461 2.845719 2.777528 3.202027 13 H 2.155766 3.324406 2.805476 2.339981 3.333576 14 H 2.129087 3.280712 3.894635 3.756919 4.280419 15 O 2.931948 3.853462 1.392858 2.109942 2.259515 16 O 3.853464 2.931949 2.259515 3.257676 1.392858 17 C 3.935932 3.935931 2.244526 3.161897 2.244526 18 H 4.301036 4.301032 3.089243 4.046421 3.089243 19 H 4.848409 4.848409 2.863245 3.563327 2.863246 20 C 1.382774 2.401914 2.831455 3.464677 3.157487 21 H 2.145442 3.377781 3.427714 4.079384 3.898058 22 C 2.401914 1.382773 3.157485 3.975451 2.831457 23 H 3.377781 2.145442 3.898055 4.831918 3.427716 6 7 8 9 10 6 H 0.000000 7 H 2.635560 0.000000 8 H 4.484869 4.890666 0.000000 9 C 2.777529 2.218835 3.541359 0.000000 10 H 2.339988 2.505047 4.211501 1.098318 0.000000 11 H 3.756925 2.585970 4.223351 1.098722 1.746802 12 C 3.450878 3.541358 2.218835 1.557659 2.203800 13 H 3.432976 4.211495 2.505048 2.203800 2.343535 14 H 4.500283 4.223356 2.585967 2.181343 2.897235 15 O 3.257676 4.539924 3.069303 4.375023 4.643601 16 O 2.109942 3.069301 4.539928 3.946739 4.025017 17 C 3.161898 4.312001 4.312005 4.822280 5.004623 18 H 4.046421 4.650721 4.650729 5.375471 5.719548 19 H 3.563329 5.127936 5.127938 5.638687 5.652987 20 C 3.975452 3.385361 2.134908 2.922547 3.844602 21 H 4.831920 4.268864 2.458070 4.009093 4.922952 22 C 3.464680 2.134908 3.385361 2.518482 3.387214 23 H 4.079388 2.458070 4.268864 3.491875 4.289340 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897240 1.098319 0.000000 14 H 2.279747 1.098722 1.746802 0.000000 15 O 5.404893 3.946737 4.025011 4.898631 0.000000 16 O 4.898633 4.375020 4.643589 5.404894 2.288095 17 C 5.825696 4.822279 5.004614 5.825697 1.420521 18 H 6.290587 5.375471 5.719542 6.290591 2.062521 19 H 6.680432 5.638684 5.652976 6.680430 2.074966 20 C 3.499738 2.518483 3.387213 3.005080 3.067637 21 H 4.542024 3.491876 4.289340 3.866771 3.222843 22 C 3.005075 2.922548 3.844599 3.499746 3.555260 23 H 3.866766 4.009094 4.922949 4.542033 4.010687 16 17 18 19 20 16 O 0.000000 17 C 1.420521 0.000000 18 H 2.062521 1.093570 0.000000 19 H 2.074966 1.104527 1.806982 0.000000 20 C 3.555266 3.694738 3.741886 4.756960 0.000000 21 H 4.010696 3.831089 3.608828 4.888803 1.087076 22 C 3.067640 3.694736 3.741883 4.756959 1.411431 23 H 3.222847 3.831084 3.608820 4.888800 2.167293 21 22 23 21 H 0.000000 22 C 2.167293 0.000000 23 H 2.490682 1.087076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102828 1.366390 0.286949 2 6 0 -1.102827 -1.366389 0.286955 3 6 0 0.755780 0.691701 -0.889918 4 1 0 0.450565 1.346229 -1.694821 5 6 0 0.755780 -0.691700 -0.889919 6 1 0 0.450563 -1.346228 -1.694821 7 1 0 -0.963982 -2.445333 0.238364 8 1 0 -0.963986 2.445334 0.238355 9 6 0 -2.082743 -0.778832 -0.707352 10 1 0 -1.882840 -1.171774 -1.713304 11 1 0 -3.087781 -1.139873 -0.449019 12 6 0 -2.082740 0.778827 -0.707359 13 1 0 -1.882829 1.171761 -1.713313 14 1 0 -3.087779 1.139874 -0.449036 15 8 0 1.797163 1.144047 -0.083097 16 8 0 1.797164 -1.144048 -0.083101 17 6 0 2.587461 -0.000001 0.207529 18 1 0 2.855711 -0.000002 1.267688 19 1 0 3.494632 0.000000 -0.422567 20 6 0 -0.813627 0.705718 1.466754 21 1 0 -0.370340 1.245346 2.299840 22 6 0 -0.813626 -0.705713 1.466756 23 1 0 -0.370336 -1.245336 2.299844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534296 0.9990728 0.9274464 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00010 -0.00009 0.00008 -0.00040 0.00093 3 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 5 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 6 3S 0.00088 0.00055 -0.00054 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0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02403 -0.00036 -0.00081 0.00180 0.00071 189 2S 0.01857 0.00032 -0.00130 0.00240 0.00016 186 187 188 189 186 4XZ 0.00070 187 4YZ 0.00000 0.00134 188 23 H 1S 0.00150 0.00268 0.21724 189 2S 0.00026 0.00061 0.11525 0.16429 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58679 7 3PX 0.33970 8 3PY 0.24543 9 3PZ 0.24618 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58679 22 3PX 0.33970 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75457 35 2PZ 0.64392 36 3S 0.48907 37 3PX 0.27373 38 3PY 0.17607 39 3PZ 0.24780 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.52886 47 2S 0.31107 48 5 C 1S 1.99220 49 2S 0.70368 50 2PX 0.60644 51 2PY 0.75457 52 2PZ 0.64392 53 3S 0.48907 54 3PX 0.27372 55 3PY 0.17607 56 3PZ 0.24780 57 4XX -0.00674 58 4YY 0.00492 59 4ZZ -0.00147 60 4XY 0.01211 61 4XZ 0.01183 62 4YZ 0.01347 63 6 H 1S 0.52886 64 2S 0.31107 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70886 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58576 94 3PX 0.31162 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 O 1S 1.99235 108 2S 0.89849 109 2PX 0.90462 110 2PY 0.96624 111 2PZ 1.04403 112 3S 1.01131 113 3PX 0.48633 114 3PY 0.56109 115 3PZ 0.60066 116 4XX 0.00299 117 4YY -0.00142 118 4ZZ -0.00756 119 4XY 0.00877 120 4XZ 0.00462 121 4YZ 0.00584 122 16 O 1S 1.99235 123 2S 0.89849 124 2PX 0.90462 125 2PY 0.96624 126 2PZ 1.04403 127 3S 1.01131 128 3PX 0.48633 129 3PY 0.56109 130 3PZ 0.60066 131 4XX 0.00299 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67632 140 2PY 0.53364 141 2PZ 0.77482 142 3S 0.44897 143 3PX 0.18880 144 3PY 0.10122 145 3PZ 0.28845 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01632 151 4YZ 0.01270 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.54065 155 2S 0.33334 156 20 C 1S 1.99196 157 2S 0.70788 158 2PX 0.60696 159 2PY 0.74878 160 2PZ 0.72129 161 3S 0.49775 162 3PX 0.40281 163 3PY 0.20002 164 3PZ 0.21533 165 4XX -0.01975 166 4YY 0.00166 167 4ZZ 0.00312 168 4XY 0.00646 169 4XZ 0.00532 170 4YZ 0.01200 171 21 H 1S 0.53326 172 2S 0.34344 173 22 C 1S 1.99196 174 2S 0.70788 175 2PX 0.60696 176 2PY 0.74878 177 2PZ 0.72129 178 3S 0.49775 179 3PX 0.40281 180 3PY 0.20002 181 3PZ 0.21533 182 4XX -0.01975 183 4YY 0.00166 184 4ZZ 0.00312 185 4XY 0.00646 186 4XZ 0.00532 187 4YZ 0.01200 188 23 H 1S 0.53326 189 2S 0.34344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996753 -0.023076 0.108688 -0.025388 -0.005099 0.001567 2 C -0.023076 4.996752 -0.005099 0.001567 0.108688 -0.025388 3 C 0.108688 -0.005099 4.925827 0.363411 0.511379 -0.045551 4 H -0.025388 0.001567 0.363411 0.566952 -0.045551 -0.000242 5 C -0.005099 0.108688 0.511379 -0.045551 4.925825 0.363412 6 H 0.001567 -0.025388 -0.045551 -0.000242 0.363412 0.566952 7 H 0.000197 0.361728 0.000944 -0.000045 -0.008926 0.000007 8 H 0.361728 0.000197 -0.008926 0.000007 0.000944 -0.000045 9 C -0.035092 0.371238 -0.008677 0.000177 -0.016332 -0.002066 10 H 0.001629 -0.037709 0.000464 -0.000511 -0.005289 0.007912 11 H 0.002205 -0.034289 0.000388 0.000014 0.002106 -0.000275 12 C 0.371238 -0.035091 -0.016332 -0.002066 -0.008677 0.000177 13 H -0.037709 0.001629 -0.005289 0.007913 0.000464 -0.000511 14 H -0.034289 0.002205 0.002106 -0.000275 0.000388 0.000014 15 O -0.020446 -0.000063 0.232650 -0.034866 -0.040897 0.002095 16 O -0.000063 -0.020446 -0.040897 0.002095 0.232651 -0.034866 17 C 0.001062 0.001062 -0.062514 0.005511 -0.062514 0.005511 18 H 0.000223 0.000223 0.005086 -0.000316 0.005086 -0.000316 19 H -0.000104 -0.000104 0.005053 0.000721 0.005053 0.000721 20 C 0.567554 -0.040453 -0.014279 -0.000241 -0.027140 0.001155 21 H -0.049076 0.005863 0.000046 -0.000105 0.000247 0.000012 22 C -0.040453 0.567554 -0.027140 0.001155 -0.014278 -0.000241 23 H 0.005863 -0.049076 0.000247 0.000012 0.000046 -0.000105 7 8 9 10 11 12 1 C 0.000197 0.361728 -0.035092 0.001629 0.002205 0.371238 2 C 0.361728 0.000197 0.371238 -0.037709 -0.034289 -0.035091 3 C 0.000944 -0.008926 -0.008677 0.000464 0.000388 -0.016332 4 H -0.000045 0.000007 0.000177 -0.000511 0.000014 -0.002066 5 C -0.008926 0.000944 -0.016332 -0.005289 0.002106 -0.008677 6 H 0.000007 -0.000045 -0.002066 0.007912 -0.000275 0.000177 7 H 0.610156 -0.000003 -0.053191 -0.001211 -0.000542 0.005215 8 H -0.000003 0.610156 0.005215 -0.000165 -0.000109 -0.053191 9 C -0.053191 0.005215 5.075082 0.356911 0.368642 0.329149 10 H -0.001211 -0.000165 0.356911 0.625246 -0.043450 -0.028744 11 H -0.000542 -0.000109 0.368642 -0.043450 0.601473 -0.035154 12 C 0.005215 -0.053191 0.329149 -0.028744 -0.035154 5.075083 13 H -0.000165 -0.001211 -0.028744 -0.011487 0.004711 0.356911 14 H -0.000109 -0.000542 -0.035154 0.004711 -0.010679 0.368642 15 O -0.000014 0.000694 0.000172 -0.000004 -0.000001 0.000367 16 O 0.000694 -0.000014 0.000367 0.000142 -0.000024 0.000172 17 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 18 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 19 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 20 C 0.007059 -0.038391 -0.030117 0.000899 0.001827 -0.024796 21 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 22 C -0.038391 0.007059 -0.024796 0.003490 -0.005806 -0.030117 23 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 13 14 15 16 17 18 1 C -0.037709 -0.034289 -0.020446 -0.000063 0.001062 0.000223 2 C 0.001629 0.002205 -0.000063 -0.020446 0.001062 0.000223 3 C -0.005289 0.002106 0.232650 -0.040897 -0.062514 0.005086 4 H 0.007913 -0.000275 -0.034866 0.002095 0.005511 -0.000316 5 C 0.000464 0.000388 -0.040897 0.232651 -0.062514 0.005086 6 H -0.000511 0.000014 0.002095 -0.034866 0.005511 -0.000316 7 H -0.000165 -0.000109 -0.000014 0.000694 -0.000074 0.000003 8 H -0.001211 -0.000542 0.000694 -0.000014 -0.000074 0.000003 9 C -0.028744 -0.035154 0.000172 0.000367 0.000003 -0.000003 10 H -0.011487 0.004711 -0.000004 0.000142 -0.000011 -0.000001 11 H 0.004711 -0.010679 -0.000001 -0.000024 0.000000 0.000000 12 C 0.356911 0.368642 0.000367 0.000172 0.000003 -0.000003 13 H 0.625246 -0.043450 0.000142 -0.000004 -0.000011 -0.000001 14 H -0.043450 0.601473 -0.000024 -0.000001 0.000000 0.000000 15 O 0.000142 -0.000024 8.198869 -0.046016 0.265670 -0.034082 16 O -0.000004 -0.000001 -0.046016 8.198868 0.265670 -0.034082 17 C -0.000011 0.000000 0.265670 0.265670 4.653399 0.370048 18 H -0.000001 0.000000 -0.034082 -0.034082 0.370048 0.603076 19 H 0.000001 0.000000 -0.050471 -0.050471 0.344925 -0.067647 20 C 0.003490 -0.005806 0.001625 0.002495 0.002094 -0.000027 21 H -0.000185 -0.000064 0.000455 -0.000013 0.000109 0.000088 22 C 0.000899 0.001827 0.002495 0.001625 0.002094 -0.000027 23 H 0.000016 -0.000002 -0.000013 0.000455 0.000109 0.000088 19 20 21 22 23 1 C -0.000104 0.567554 -0.049076 -0.040453 0.005863 2 C -0.000104 -0.040453 0.005863 0.567554 -0.049076 3 C 0.005053 -0.014279 0.000046 -0.027140 0.000247 4 H 0.000721 -0.000241 -0.000105 0.001155 0.000012 5 C 0.005053 -0.027140 0.000247 -0.014278 0.000046 6 H 0.000721 0.001155 0.000012 -0.000241 -0.000105 7 H 0.000000 0.007059 -0.000146 -0.038391 -0.007911 8 H 0.000000 -0.038391 -0.007911 0.007059 -0.000146 9 C 0.000003 -0.030117 -0.000116 -0.024796 0.005622 10 H 0.000001 0.000899 0.000016 0.003490 -0.000185 11 H 0.000000 0.001827 -0.000002 -0.005806 -0.000064 12 C 0.000003 -0.024796 0.005622 -0.030117 -0.000116 13 H 0.000001 0.003490 -0.000185 0.000899 0.000016 14 H 0.000000 -0.005806 -0.000064 0.001827 -0.000002 15 O -0.050471 0.001625 0.000455 0.002495 -0.000013 16 O -0.050471 0.002495 -0.000013 0.001625 0.000455 17 C 0.344925 0.002094 0.000109 0.002094 0.000109 18 H -0.067647 -0.000027 0.000088 -0.000027 0.000088 19 H 0.685953 0.000173 0.000002 0.000173 0.000002 20 C 0.000173 4.863742 0.366955 0.513846 -0.050071 21 H 0.000002 0.366955 0.612035 -0.050070 -0.007056 22 C 0.000173 0.513846 -0.050070 4.863742 0.366955 23 H 0.000002 -0.050071 -0.007056 0.366955 0.612035 Mulliken charges: 1 1 C -0.147911 2 C -0.147911 3 C 0.078412 4 H 0.160070 5 C 0.078413 6 H 0.160070 7 H 0.124724 8 H 0.124724 9 C -0.278294 10 H 0.127345 11 H 0.149027 12 C -0.278294 13 H 0.127345 14 H 0.149027 15 O -0.478338 16 O -0.478337 17 C 0.207926 18 H 0.152578 19 H 0.126015 20 C -0.101593 21 H 0.123298 22 C -0.101593 23 H 0.123298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023187 2 C -0.023186 3 C 0.238481 5 C 0.238482 9 C -0.001921 12 C -0.001921 15 O -0.478338 16 O -0.478337 17 C 0.486519 20 C 0.021705 22 C 0.021704 Electronic spatial extent (au): = 1485.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1439 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0000 ZZZ= -0.9039 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4500 XZZ= 11.0204 YZZ= 0.0000 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8770 YYYY= -453.5180 ZZZZ= -374.8194 XXXY= 0.0000 XXXZ= 18.8571 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0001 XXYY= -281.2177 XXZZ= -255.2233 YYZZ= -134.5002 XXYZ= -0.0001 YYXZ= 1.1867 ZZXY= 0.0000 N-N= 6.491485614255D+02 E-N=-2.463404891355D+03 KE= 4.958693270680D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168145 29.026418 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184998 15.891303 9 O -10.184983 15.885114 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783781 14 O -0.830584 1.393773 15 O -0.761100 1.732922 16 O -0.735994 1.473515 17 O -0.729959 1.511904 18 O -0.641462 1.871422 19 O -0.607851 1.696696 20 O -0.606735 1.505194 21 O -0.585296 1.405905 22 O -0.528810 1.344191 23 O -0.500669 1.235647 24 O -0.494694 0.988540 25 O -0.470844 1.372469 26 O -0.453096 1.129733 27 O -0.451443 1.558035 28 O -0.439882 1.455828 29 O -0.408474 1.373783 30 O -0.397518 1.222883 31 O -0.388484 1.335188 32 O -0.379531 1.738067 33 O -0.362683 1.577286 34 O -0.351211 2.030408 35 O -0.345828 1.372145 36 O -0.328502 2.080137 37 O -0.322521 1.474637 38 O -0.317248 1.376127 39 O -0.274649 1.485714 40 O -0.196483 1.364465 41 O -0.190516 1.731257 42 V -0.004619 1.485944 43 V 0.015433 1.609499 44 V 0.081002 0.915249 45 V 0.109309 1.687718 46 V 0.112676 1.183766 47 V 0.119651 0.934083 48 V 0.130578 1.027784 49 V 0.133834 1.168541 50 V 0.145665 1.769729 51 V 0.154507 1.476260 52 V 0.169648 1.340499 53 V 0.171651 1.165976 54 V 0.175192 1.480731 55 V 0.180018 1.673960 56 V 0.197236 1.280008 57 V 0.202999 1.210211 58 V 0.212509 2.247411 59 V 0.242897 1.377321 60 V 0.243186 1.426403 61 V 0.247894 1.298383 62 V 0.305770 1.659866 63 V 0.317429 1.461583 64 V 0.328670 1.784386 65 V 0.375844 2.420547 66 V 0.435524 1.974847 67 V 0.470781 1.836063 68 V 0.482677 1.849517 69 V 0.487318 1.723778 70 V 0.505737 1.943582 71 V 0.530409 2.089123 72 V 0.534097 2.108766 73 V 0.546822 2.682770 74 V 0.570173 2.010589 75 V 0.573648 2.105143 76 V 0.582500 1.892902 77 V 0.582919 2.333213 78 V 0.605968 2.037512 79 V 0.626450 1.941503 80 V 0.646687 2.544753 81 V 0.651717 2.585748 82 V 0.680284 2.396478 83 V 0.691774 2.207457 84 V 0.725479 2.419972 85 V 0.738152 2.502938 86 V 0.747104 2.102213 87 V 0.763060 2.595435 88 V 0.804860 2.689969 89 V 0.813028 2.493338 90 V 0.824738 2.636235 91 V 0.835677 2.550322 92 V 0.847817 2.543825 93 V 0.849116 2.717502 94 V 0.859115 2.467547 95 V 0.866606 2.758926 96 V 0.882300 2.477140 97 V 0.888054 2.763396 98 V 0.891084 2.716576 99 V 0.897250 2.421026 100 V 0.904019 2.640411 101 V 0.919500 2.645898 102 V 0.950553 2.581717 103 V 0.962276 2.723164 104 V 0.973370 2.502665 105 V 0.985605 2.701861 106 V 1.011357 2.626816 107 V 1.053436 2.444088 108 V 1.076117 2.863409 109 V 1.120435 2.670295 110 V 1.129672 2.448777 111 V 1.140320 2.491353 112 V 1.148108 2.912356 113 V 1.199616 2.731641 114 V 1.202991 2.410009 115 V 1.251523 2.443025 116 V 1.289973 2.614665 117 V 1.314331 3.088222 118 V 1.329328 2.513765 119 V 1.399920 2.550928 120 V 1.415037 2.593802 121 V 1.441402 2.613820 122 V 1.462978 2.614748 123 V 1.486729 2.665678 124 V 1.533141 2.751283 125 V 1.563868 2.815561 126 V 1.584156 2.784689 127 V 1.629003 2.826475 128 V 1.644028 2.794666 129 V 1.679855 2.875090 130 V 1.732425 2.883875 131 V 1.746854 2.873364 132 V 1.759803 3.108730 133 V 1.792161 3.008152 134 V 1.857996 3.081155 135 V 1.870896 3.167645 136 V 1.893815 3.375210 137 V 1.898640 3.266030 138 V 1.944176 3.272845 139 V 1.961289 3.454046 140 V 1.963135 3.439922 141 V 1.988871 3.731286 142 V 2.013168 3.677587 143 V 2.015466 3.676348 144 V 2.023243 3.500487 145 V 2.059256 3.569065 146 V 2.077819 3.498397 147 V 2.098825 3.469745 148 V 2.113567 3.535455 149 V 2.181232 3.674440 150 V 2.183725 3.631558 151 V 2.237845 3.551374 152 V 2.261896 3.625862 153 V 2.278225 3.580935 154 V 2.279630 3.533988 155 V 2.316288 3.724502 156 V 2.318614 3.591507 157 V 2.372400 3.754118 158 V 2.414592 3.847195 159 V 2.448603 3.809401 160 V 2.459894 3.794914 161 V 2.464068 3.874420 162 V 2.482329 3.840167 163 V 2.510897 4.035286 164 V 2.550412 3.953421 165 V 2.590777 4.382853 166 V 2.633655 4.414805 167 V 2.648748 4.252938 168 V 2.674131 4.230544 169 V 2.691906 4.389540 170 V 2.701512 4.314835 171 V 2.754759 4.306822 172 V 2.767594 4.287611 173 V 2.803461 4.638543 174 V 2.888685 4.501865 175 V 2.896748 4.660083 176 V 2.943394 4.756896 177 V 3.132756 4.935389 178 V 3.137585 4.878568 179 V 4.011885 10.923893 180 V 4.124326 10.774105 181 V 4.127736 10.127355 182 V 4.223124 10.317914 183 V 4.288361 10.231829 184 V 4.360767 10.435649 185 V 4.379918 10.329772 186 V 4.448627 10.394586 187 V 4.509007 10.502721 188 V 4.603265 10.567501 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958693270680D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C9H12O2|SJH115|20-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.24 61517069,0.4802443513,0.0013471118|C,0.2462157319,-2.2525340341,0.0012 265087|C,2.1045521073,-0.1943465505,-1.1759032289|H,1.7991692411,0.460 211599,-1.9807179031|C,2.1045839498,-1.5777483312,-1.1759685732|H,1.79 92286889,-2.2322452593,-1.9808432203|H,0.3850758811,-3.3314724846,-0.0 474404049|H,0.3849597454,1.5591939317,-0.0472231489|C,-0.7339022144,-1 .664953486,-0.9928674009|H,-0.5341818787,-2.0578449444,-1.9988751386|H ,-1.7388834318,-2.0260295729,-0.7343599878|C,-0.7339353654,-0.10729430 33,-0.9928020279|H,-0.5342249482,0.2856903419,-1.9987753731|H,-1.73893 35859,0.2537174204,-0.7342710788|O,3.1460773264,0.2579858701,-0.369259 0756|O,3.1461310885,-2.0301095181,-0.3693690734|C,3.9364571278,-0.8860 573862,-0.0788360178|H,4.2049081822,-0.8861017247,0.9812718418|H,4.843 5081877,-0.8860061027,-0.7091047051|C,0.5355913407,-0.1804746974,1.181 0666239|H,0.9790242344,0.3591244781,2.0140936864|C,0.5356256384,-1.591 9058428,1.1810039249|H,0.9790857058,-2.1315573041,2.0139826607||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=6.509e-009|RMSF=1.09 4e-006|Dipole=-0.0503231,0.0000161,-0.4264697|Quadrupole=0.3308902,-1. 711151,1.3802608,-0.0000483,2.100001,-0.0001001|PG=C01 [X(C9H12O2)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:08:18 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\TSOpt4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2461517069,0.4802443513,0.0013471118 C,0,0.2462157319,-2.2525340341,0.0012265087 C,0,2.1045521073,-0.1943465505,-1.1759032289 H,0,1.7991692411,0.460211599,-1.9807179031 C,0,2.1045839498,-1.5777483312,-1.1759685732 H,0,1.7992286889,-2.2322452593,-1.9808432203 H,0,0.3850758811,-3.3314724846,-0.0474404049 H,0,0.3849597454,1.5591939317,-0.0472231489 C,0,-0.7339022144,-1.664953486,-0.9928674009 H,0,-0.5341818787,-2.0578449444,-1.9988751386 H,0,-1.7388834318,-2.0260295729,-0.7343599878 C,0,-0.7339353654,-0.1072943033,-0.9928020279 H,0,-0.5342249482,0.2856903419,-1.9987753731 H,0,-1.7389335859,0.2537174204,-0.7342710788 O,0,3.1460773264,0.2579858701,-0.3692590756 O,0,3.1461310885,-2.0301095181,-0.3693690734 C,0,3.9364571278,-0.8860573862,-0.0788360178 H,0,4.2049081822,-0.8861017247,0.9812718418 H,0,4.8435081877,-0.8860061027,-0.7091047051 C,0,0.5355913407,-0.1804746974,1.1810666239 H,0,0.9790242344,0.3591244781,2.0140936864 C,0,0.5356256384,-1.5919058428,1.1810039249 H,0,0.9790857058,-2.1315573041,2.0139826607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3834 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.34 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.34 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0871 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4114 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.4806 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 94.1907 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 97.3168 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.9485 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 119.0004 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 120.6688 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.4805 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 94.1907 calculate D2E/DX2 analytically ! ! A9 A(5,2,22) 97.3168 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.9486 calculate D2E/DX2 analytically ! ! A11 A(7,2,22) 119.0004 calculate D2E/DX2 analytically ! ! A12 A(9,2,22) 120.6687 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5811 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0505 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 102.2643 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.2474 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 116.4619 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 108.9511 calculate D2E/DX2 analytically ! ! A19 A(3,4,13) 104.0164 calculate D2E/DX2 analytically ! ! A20 A(2,5,3) 107.0504 calculate D2E/DX2 analytically ! ! A21 A(2,5,6) 88.5812 calculate D2E/DX2 analytically ! ! A22 A(2,5,16) 102.2643 calculate D2E/DX2 analytically ! ! A23 A(3,5,6) 127.2474 calculate D2E/DX2 analytically ! ! A24 A(3,5,16) 108.9511 calculate D2E/DX2 analytically ! ! A25 A(6,5,16) 116.4619 calculate D2E/DX2 analytically ! ! A26 A(5,6,10) 104.0166 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 110.1648 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 108.0581 calculate D2E/DX2 analytically ! ! A29 A(2,9,12) 112.8253 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 105.3238 calculate D2E/DX2 analytically ! ! A31 A(10,9,12) 110.9629 calculate D2E/DX2 analytically ! ! A32 A(11,9,12) 109.184 calculate D2E/DX2 analytically ! ! A33 A(6,10,9) 101.5916 calculate D2E/DX2 analytically ! ! A34 A(1,12,9) 112.8253 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 110.1648 calculate D2E/DX2 analytically ! ! A36 A(1,12,14) 108.0582 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 110.9629 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 109.184 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 105.3238 calculate D2E/DX2 analytically ! ! A40 A(4,13,12) 101.5919 calculate D2E/DX2 analytically ! ! A41 A(3,15,17) 105.8377 calculate D2E/DX2 analytically ! ! A42 A(5,16,17) 105.8377 calculate D2E/DX2 analytically ! ! A43 A(15,17,16) 107.2924 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 109.5611 calculate D2E/DX2 analytically ! ! A45 A(15,17,19) 109.8905 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 109.5611 calculate D2E/DX2 analytically ! ! A47 A(16,17,19) 109.8904 calculate D2E/DX2 analytically ! ! A48 A(18,17,19) 110.5834 calculate D2E/DX2 analytically ! ! A49 A(1,20,21) 120.1309 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 118.5411 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 119.7622 calculate D2E/DX2 analytically ! ! A52 A(2,22,20) 118.5411 calculate D2E/DX2 analytically ! ! A53 A(2,22,23) 120.1309 calculate D2E/DX2 analytically ! ! A54 A(20,22,23) 119.7622 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -53.0402 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.2276 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) 63.7526 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 64.1566 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.5756 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) -179.0506 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) -174.1719 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 57.0959 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,15) -57.3791 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 69.5241 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -55.0914 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.6642 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.1936 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.5781 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.9947 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -31.5404 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -156.1559 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 89.2713 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 99.6773 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) -66.0241 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -5.4549 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -171.1563 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) -161.0112 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) 33.2873 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2273 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 53.0405 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) -63.7523 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.5759 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -64.1563 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 179.0509 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,3) -57.0956 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,6) 174.1722 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,16) 57.3794 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 55.0919 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.6647 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -69.5236 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.5776 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.9952 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.1931 calculate D2E/DX2 analytically ! ! D40 D(22,2,9,10) 156.1564 calculate D2E/DX2 analytically ! ! D41 D(22,2,9,11) -89.2708 calculate D2E/DX2 analytically ! ! D42 D(22,2,9,12) 31.5409 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,20) 66.0242 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,23) -99.6774 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,20) 171.1563 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) 5.4548 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,20) -33.2873 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) 161.0112 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,13) -37.1037 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,13) 73.3607 calculate D2E/DX2 analytically ! ! D51 D(15,3,4,13) -140.1082 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) -0.0002 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 101.5752 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,16) -109.8912 calculate D2E/DX2 analytically ! ! D55 D(4,3,5,2) -101.5756 calculate D2E/DX2 analytically ! ! D56 D(4,3,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D57 D(4,3,5,16) 148.5334 calculate D2E/DX2 analytically ! ! D58 D(15,3,5,2) 109.8909 calculate D2E/DX2 analytically ! ! D59 D(15,3,5,6) -148.5337 calculate D2E/DX2 analytically ! ! D60 D(15,3,5,16) -0.0001 calculate D2E/DX2 analytically ! ! D61 D(1,3,15,17) 123.7963 calculate D2E/DX2 analytically ! ! D62 D(4,3,15,17) -141.621 calculate D2E/DX2 analytically ! ! D63 D(5,3,15,17) 10.7233 calculate D2E/DX2 analytically ! ! D64 D(3,4,13,12) 19.5667 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,10) 37.1034 calculate D2E/DX2 analytically ! ! D66 D(3,5,6,10) -73.361 calculate D2E/DX2 analytically ! ! D67 D(16,5,6,10) 140.1077 calculate D2E/DX2 analytically ! ! D68 D(2,5,16,17) -123.796 calculate D2E/DX2 analytically ! ! D69 D(3,5,16,17) -10.7232 calculate D2E/DX2 analytically ! ! D70 D(6,5,16,17) 141.6213 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,9) -19.566 calculate D2E/DX2 analytically ! ! D72 D(2,9,10,6) -35.5117 calculate D2E/DX2 analytically ! ! D73 D(11,9,10,6) -151.8087 calculate D2E/DX2 analytically ! ! D74 D(12,9,10,6) 90.1669 calculate D2E/DX2 analytically ! ! D75 D(2,9,12,1) -0.0003 calculate D2E/DX2 analytically ! ! D76 D(2,9,12,13) 124.1778 calculate D2E/DX2 analytically ! ! D77 D(2,9,12,14) -120.1678 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,1) -124.1785 calculate D2E/DX2 analytically ! ! D79 D(10,9,12,13) -0.0004 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,14) 115.6541 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,1) 120.167 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,13) -115.6549 calculate D2E/DX2 analytically ! ! D83 D(11,9,12,14) -0.0004 calculate D2E/DX2 analytically ! ! D84 D(1,12,13,4) 35.5112 calculate D2E/DX2 analytically ! ! D85 D(9,12,13,4) -90.1674 calculate D2E/DX2 analytically ! ! D86 D(14,12,13,4) 151.8082 calculate D2E/DX2 analytically ! ! D87 D(3,15,17,16) -17.2701 calculate D2E/DX2 analytically ! ! D88 D(3,15,17,18) -136.1357 calculate D2E/DX2 analytically ! ! D89 D(3,15,17,19) 102.1738 calculate D2E/DX2 analytically ! ! D90 D(5,16,17,15) 17.2701 calculate D2E/DX2 analytically ! ! D91 D(5,16,17,18) 136.1356 calculate D2E/DX2 analytically ! ! D92 D(5,16,17,19) -102.1739 calculate D2E/DX2 analytically ! ! D93 D(1,20,22,2) -0.0001 calculate D2E/DX2 analytically ! ! D94 D(1,20,22,23) 165.7554 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,2) -165.7556 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,23) -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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246152 0.480244 0.001347 2 6 0 0.246216 -2.252534 0.001227 3 6 0 2.104552 -0.194347 -1.175903 4 1 0 1.799169 0.460212 -1.980718 5 6 0 2.104584 -1.577748 -1.175969 6 1 0 1.799229 -2.232245 -1.980843 7 1 0 0.385076 -3.331472 -0.047440 8 1 0 0.384960 1.559194 -0.047223 9 6 0 -0.733902 -1.664953 -0.992867 10 1 0 -0.534182 -2.057845 -1.998875 11 1 0 -1.738883 -2.026030 -0.734360 12 6 0 -0.733935 -0.107294 -0.992802 13 1 0 -0.534225 0.285690 -1.998775 14 1 0 -1.738934 0.253717 -0.734271 15 8 0 3.146077 0.257986 -0.369259 16 8 0 3.146131 -2.030110 -0.369369 17 6 0 3.936457 -0.886057 -0.078836 18 1 0 4.204908 -0.886102 0.981272 19 1 0 4.843508 -0.886006 -0.709105 20 6 0 0.535591 -0.180475 1.181067 21 1 0 0.979024 0.359124 2.014094 22 6 0 0.535626 -1.591906 1.181004 23 1 0 0.979086 -2.131557 2.013983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732778 0.000000 3 C 2.301009 3.012505 0.000000 4 H 2.518104 3.701183 1.081403 0.000000 5 C 3.012503 2.301012 1.383402 2.212279 0.000000 6 H 3.701179 2.518107 2.212280 2.692457 1.081402 7 H 3.814560 1.088926 3.751211 4.484873 2.702930 8 H 1.088926 3.814560 2.702928 2.635555 3.751211 9 C 2.559461 1.514630 3.202032 3.450888 2.845722 10 H 3.324411 2.155767 3.333591 3.432997 2.805486 11 H 3.280707 2.129087 4.280423 4.500291 3.894639 12 C 1.514630 2.559461 2.845719 2.777528 3.202027 13 H 2.155766 3.324406 2.805476 2.339981 3.333576 14 H 2.129087 3.280712 3.894635 3.756919 4.280419 15 O 2.931948 3.853462 1.392858 2.109942 2.259515 16 O 3.853464 2.931949 2.259515 3.257676 1.392858 17 C 3.935932 3.935931 2.244526 3.161897 2.244526 18 H 4.301036 4.301032 3.089243 4.046421 3.089243 19 H 4.848409 4.848409 2.863245 3.563327 2.863246 20 C 1.382774 2.401914 2.831455 3.464677 3.157487 21 H 2.145442 3.377781 3.427714 4.079384 3.898058 22 C 2.401914 1.382773 3.157485 3.975451 2.831457 23 H 3.377781 2.145442 3.898055 4.831918 3.427716 6 7 8 9 10 6 H 0.000000 7 H 2.635560 0.000000 8 H 4.484869 4.890666 0.000000 9 C 2.777529 2.218835 3.541359 0.000000 10 H 2.339988 2.505047 4.211501 1.098318 0.000000 11 H 3.756925 2.585970 4.223351 1.098722 1.746802 12 C 3.450878 3.541358 2.218835 1.557659 2.203800 13 H 3.432976 4.211495 2.505048 2.203800 2.343535 14 H 4.500283 4.223356 2.585967 2.181343 2.897235 15 O 3.257676 4.539924 3.069303 4.375023 4.643601 16 O 2.109942 3.069301 4.539928 3.946739 4.025017 17 C 3.161898 4.312001 4.312005 4.822280 5.004623 18 H 4.046421 4.650721 4.650729 5.375471 5.719548 19 H 3.563329 5.127936 5.127938 5.638687 5.652987 20 C 3.975452 3.385361 2.134908 2.922547 3.844602 21 H 4.831920 4.268864 2.458070 4.009093 4.922952 22 C 3.464680 2.134908 3.385361 2.518482 3.387214 23 H 4.079388 2.458070 4.268864 3.491875 4.289340 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897240 1.098319 0.000000 14 H 2.279747 1.098722 1.746802 0.000000 15 O 5.404893 3.946737 4.025011 4.898631 0.000000 16 O 4.898633 4.375020 4.643589 5.404894 2.288095 17 C 5.825696 4.822279 5.004614 5.825697 1.420521 18 H 6.290587 5.375471 5.719542 6.290591 2.062521 19 H 6.680432 5.638684 5.652976 6.680430 2.074966 20 C 3.499738 2.518483 3.387213 3.005080 3.067637 21 H 4.542024 3.491876 4.289340 3.866771 3.222843 22 C 3.005075 2.922548 3.844599 3.499746 3.555260 23 H 3.866766 4.009094 4.922949 4.542033 4.010687 16 17 18 19 20 16 O 0.000000 17 C 1.420521 0.000000 18 H 2.062521 1.093570 0.000000 19 H 2.074966 1.104527 1.806982 0.000000 20 C 3.555266 3.694738 3.741886 4.756960 0.000000 21 H 4.010696 3.831089 3.608828 4.888803 1.087076 22 C 3.067640 3.694736 3.741883 4.756959 1.411431 23 H 3.222847 3.831084 3.608820 4.888800 2.167293 21 22 23 21 H 0.000000 22 C 2.167293 0.000000 23 H 2.490682 1.087076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102828 1.366390 0.286949 2 6 0 -1.102827 -1.366389 0.286955 3 6 0 0.755780 0.691701 -0.889918 4 1 0 0.450565 1.346229 -1.694821 5 6 0 0.755780 -0.691700 -0.889919 6 1 0 0.450563 -1.346228 -1.694821 7 1 0 -0.963982 -2.445333 0.238364 8 1 0 -0.963986 2.445334 0.238355 9 6 0 -2.082743 -0.778832 -0.707352 10 1 0 -1.882840 -1.171774 -1.713304 11 1 0 -3.087781 -1.139873 -0.449019 12 6 0 -2.082740 0.778827 -0.707359 13 1 0 -1.882829 1.171761 -1.713313 14 1 0 -3.087779 1.139874 -0.449036 15 8 0 1.797163 1.144047 -0.083097 16 8 0 1.797164 -1.144048 -0.083101 17 6 0 2.587461 -0.000001 0.207529 18 1 0 2.855711 -0.000002 1.267688 19 1 0 3.494632 0.000000 -0.422567 20 6 0 -0.813627 0.705718 1.466754 21 1 0 -0.370340 1.245346 2.299840 22 6 0 -0.813626 -0.705713 1.466756 23 1 0 -0.370336 -1.245336 2.299844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534296 0.9990728 0.9274464 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.084042801672 2.582101948022 0.542254579359 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.084042801672 2.582101948022 0.542254579359 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.084042801672 2.582101948022 0.542254579359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.084042801672 2.582101948022 0.542254579359 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084040660380 -2.582100788526 0.542265858482 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 -2.084040660380 -2.582100788526 0.542265858482 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 -2.084040660380 -2.582100788526 0.542265858482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084040660380 -2.582100788526 0.542265858482 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428217781617 1.307126034862 -1.681700597550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428217781617 1.307126034862 -1.681700597550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428217781617 1.307126034862 -1.681700597550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428217781617 1.307126034862 -1.681700597550 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.851444914859 2.544004513411 -3.202746694437 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 0.851444914859 2.544004513411 -3.202746694437 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.428217792488 -1.307124466071 -1.681702998741 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 1.428217792488 -1.307124466071 -1.681702998741 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 1.428217792488 -1.307124466071 -1.681702998741 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.428217792488 -1.307124466071 -1.681702998741 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.851440162245 -2.544001580058 -3.202747854075 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 0.851440162245 -2.544001580058 -3.202747854075 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.821662499133 -4.621009270057 0.450442946026 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 -1.821662499133 -4.621009270057 0.450442946026 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.821669269322 4.621010875780 0.450425445034 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 -1.821669269322 4.621010875780 0.450425445034 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935813050650 -1.471778856361 -1.336702266995 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 -3.935813050650 -1.471778856361 -1.336702266995 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 -3.935813050650 -1.471778856361 -1.336702266995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935813050650 -1.471778856361 -1.336702266995 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.558052631452 -2.214332847845 -3.237675332530 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 -3.558052631452 -2.214332847845 -3.237675332530 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.835060702332 -2.154047441260 -0.848522877689 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 -5.835060702332 -2.154047441260 -0.848522877689 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935807953285 1.471770410537 -1.336715062664 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 -3.935807953285 1.471770410537 -1.336715062664 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 -3.935807953285 1.471770410537 -1.336715062664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935807953285 1.471770410537 -1.336715062664 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.558032099320 2.214307030617 -3.237691916436 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 -3.558032099320 2.214307030617 -3.237691916436 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835056329417 2.154050032577 -0.848554397455 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 -5.835056329417 2.154050032577 -0.848554397455 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 3.396145564848 2.161935735772 -0.157030155416 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 3.396145564848 2.161935735772 -0.157030155416 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 3.396145564848 2.161935735772 -0.157030155416 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 3.396145564848 2.161935735772 -0.157030155416 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 3.396147654420 -2.161937919936 -0.157037756049 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 3.396147654420 -2.161937919936 -0.157037756049 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 3.396147654420 -2.161937919936 -0.157037756049 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 3.396147654420 -2.161937919936 -0.157037756049 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.889592976889 -0.000001653747 0.392173451773 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 4.889592976889 -0.000001653747 0.392173451773 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 4.889592976889 -0.000001653747 0.392173451773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.889592976889 -0.000001653747 0.392173451773 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.396511755286 -0.000004330431 2.395583217829 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 5.396511755286 -0.000004330431 2.395583217829 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.603897071144 0.000000647031 -0.798536444105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.603897071144 0.000000647031 -0.798536444105 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.537532996166 1.333614564093 2.771762953593 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 C20 Shell 58 SP 3 bf 157 - 160 -1.537532996166 1.333614564093 2.771762953593 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 C20 Shell 59 SP 1 bf 161 - 164 -1.537532996166 1.333614564093 2.771762953593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.537532996166 1.333614564093 2.771762953593 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.699841554634 2.353362851731 4.346067737091 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.699841554634 2.353362851731 4.346067737091 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.537529565898 -1.333603759683 2.771768005384 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 C22 Shell 64 SP 3 bf 174 - 177 -1.537529565898 -1.333603759683 2.771768005384 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 C22 Shell 65 SP 1 bf 178 - 181 -1.537529565898 -1.333603759683 2.771768005384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.537529565898 -1.333603759683 2.771768005384 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.699833709718 -2.353343606944 4.346075926620 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 -0.699833709718 -2.353343606944 4.346075926620 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 649.1485614255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Endo\Second Attempt\TSOpt4.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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.32D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 2 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 3 2PX -0.00003 0.00004 0.00004 -0.00006 -0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 5 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 6 3S -0.00085 0.00059 -0.00054 0.00143 0.00418 7 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 8 3PY 0.00036 -0.00022 0.00038 -0.00028 -0.00133 9 3PZ 0.00014 -0.00029 -0.00029 -0.00005 0.00027 10 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 11 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 14 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 15 4YZ -0.00001 0.00002 0.00002 0.00000 0.00001 16 2 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00011 -0.00009 0.00008 -0.00040 0.00093 18 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 21 3S 0.00090 0.00052 -0.00054 0.00143 -0.00418 22 3PX -0.00004 -0.00014 -0.00018 0.00077 -0.00116 23 3PY 0.00038 0.00019 -0.00038 0.00028 -0.00133 24 3PZ -0.00016 -0.00028 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00002 0.00004 -0.00002 0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70181 0.70260 32 2S -0.00015 0.00025 -0.00037 0.03459 0.03563 33 2PX -0.00021 0.00015 0.00006 0.00042 0.00032 34 2PY -0.00008 0.00013 0.00013 0.00028 -0.00007 35 2PZ -0.00017 0.00015 0.00003 0.00052 0.00061 36 3S 0.00158 -0.00137 0.00100 -0.00726 -0.01891 37 3PX 0.00105 -0.00041 0.00084 0.00005 0.00002 38 3PY 0.00045 -0.00051 -0.00051 -0.00055 0.00447 39 3PZ 0.00095 -0.00040 0.00071 -0.00060 -0.00249 40 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00611 41 4YY -0.00014 -0.00001 -0.00003 -0.00643 -0.00590 42 4ZZ -0.00007 0.00000 -0.00006 -0.00634 -0.00607 43 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00004 44 4XZ -0.00006 0.00004 0.00017 0.00020 0.00020 45 4YZ -0.00003 0.00007 0.00001 -0.00008 -0.00001 46 4 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00008 47 2S 0.00007 0.00007 0.00031 0.00163 0.00089 48 5 C 1S 0.00001 0.00000 -0.00012 0.70225 -0.70215 49 2S 0.00017 0.00024 -0.00037 0.03461 -0.03561 50 2PX 0.00022 0.00013 0.00006 0.00042 -0.00032 51 2PY -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 52 2PZ 0.00018 0.00013 0.00003 0.00052 -0.00061 53 3S -0.00168 -0.00125 0.00100 -0.00728 0.01890 54 3PX -0.00108 -0.00033 0.00084 0.00005 -0.00002 55 3PY 0.00049 0.00047 0.00051 0.00055 0.00447 56 3PZ -0.00098 -0.00033 0.00071 -0.00060 0.00249 57 4XX 0.00009 0.00005 0.00012 -0.00638 0.00611 58 4YY 0.00014 -0.00002 -0.00003 -0.00643 0.00589 59 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 60 4XY -0.00004 -0.00007 0.00004 -0.00009 -0.00004 61 4XZ 0.00006 0.00004 0.00017 0.00020 -0.00020 62 4YZ -0.00003 -0.00007 -0.00001 0.00008 -0.00001 63 6 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 64 2S -0.00006 0.00008 0.00031 0.00163 -0.00089 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 66 2S 0.00006 0.00003 -0.00012 -0.00010 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 68 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 69 9 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 70 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 71 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 72 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 74 3S -0.00085 -0.00045 0.00003 0.00021 0.00052 75 3PX -0.00043 -0.00018 0.00022 0.00031 -0.00031 76 3PY -0.00015 0.00008 0.00017 -0.00004 0.00019 77 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00052 78 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 79 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 80 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 82 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 84 10 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 85 2S -0.00002 -0.00001 0.00007 -0.00036 0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 87 2S -0.00010 -0.00002 0.00011 0.00031 -0.00036 88 12 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 89 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 90 2PX -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 91 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 92 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 93 3S 0.00081 -0.00052 0.00003 0.00021 -0.00052 94 3PX 0.00042 -0.00021 0.00022 0.00031 0.00031 95 3PY -0.00016 -0.00006 -0.00017 0.00004 0.00019 96 3PZ 0.00012 -0.00012 0.00006 -0.00029 -0.00052 97 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 98 4YY -0.00002 0.00002 -0.00003 -0.00005 -0.00005 99 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 101 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 102 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 103 13 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 104 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 106 2S 0.00010 -0.00002 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0.001827 -0.024796 21 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 22 C -0.038391 0.007059 -0.024796 0.003490 -0.005806 -0.030117 23 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 13 14 15 16 17 18 1 C -0.037709 -0.034289 -0.020446 -0.000063 0.001062 0.000223 2 C 0.001629 0.002205 -0.000063 -0.020446 0.001062 0.000223 3 C -0.005289 0.002106 0.232651 -0.040897 -0.062514 0.005086 4 H 0.007913 -0.000275 -0.034866 0.002095 0.005511 -0.000316 5 C 0.000464 0.000388 -0.040897 0.232651 -0.062514 0.005086 6 H -0.000511 0.000014 0.002095 -0.034866 0.005511 -0.000316 7 H -0.000165 -0.000109 -0.000014 0.000694 -0.000074 0.000003 8 H -0.001211 -0.000542 0.000694 -0.000014 -0.000074 0.000003 9 C -0.028744 -0.035154 0.000172 0.000367 0.000003 -0.000003 10 H -0.011487 0.004711 -0.000004 0.000142 -0.000011 -0.000001 11 H 0.004711 -0.010679 -0.000001 -0.000024 0.000000 0.000000 12 C 0.356911 0.368642 0.000367 0.000172 0.000003 -0.000003 13 H 0.625247 -0.043450 0.000142 -0.000004 -0.000011 -0.000001 14 H -0.043450 0.601473 -0.000024 -0.000001 0.000000 0.000000 15 O 0.000142 -0.000024 8.198868 -0.046016 0.265670 -0.034082 16 O -0.000004 -0.000001 -0.046016 8.198869 0.265670 -0.034082 17 C -0.000011 0.000000 0.265670 0.265670 4.653399 0.370048 18 H -0.000001 0.000000 -0.034082 -0.034082 0.370048 0.603076 19 H 0.000001 0.000000 -0.050471 -0.050471 0.344925 -0.067647 20 C 0.003490 -0.005806 0.001625 0.002495 0.002094 -0.000027 21 H -0.000185 -0.000064 0.000455 -0.000013 0.000109 0.000088 22 C 0.000899 0.001827 0.002495 0.001625 0.002094 -0.000027 23 H 0.000016 -0.000002 -0.000013 0.000455 0.000109 0.000088 19 20 21 22 23 1 C -0.000104 0.567554 -0.049076 -0.040453 0.005863 2 C -0.000104 -0.040453 0.005863 0.567554 -0.049076 3 C 0.005053 -0.014279 0.000046 -0.027140 0.000247 4 H 0.000721 -0.000241 -0.000105 0.001155 0.000012 5 C 0.005053 -0.027140 0.000247 -0.014278 0.000046 6 H 0.000721 0.001155 0.000012 -0.000241 -0.000105 7 H 0.000000 0.007059 -0.000146 -0.038391 -0.007911 8 H 0.000000 -0.038391 -0.007911 0.007059 -0.000146 9 C 0.000003 -0.030117 -0.000116 -0.024796 0.005622 10 H 0.000001 0.000899 0.000016 0.003490 -0.000185 11 H 0.000000 0.001827 -0.000002 -0.005806 -0.000064 12 C 0.000003 -0.024796 0.005622 -0.030117 -0.000116 13 H 0.000001 0.003490 -0.000185 0.000899 0.000016 14 H 0.000000 -0.005806 -0.000064 0.001827 -0.000002 15 O -0.050471 0.001625 0.000455 0.002495 -0.000013 16 O -0.050471 0.002495 -0.000013 0.001625 0.000455 17 C 0.344925 0.002094 0.000109 0.002094 0.000109 18 H -0.067647 -0.000027 0.000088 -0.000027 0.000088 19 H 0.685953 0.000173 0.000002 0.000173 0.000002 20 C 0.000173 4.863741 0.366955 0.513846 -0.050070 21 H 0.000002 0.366955 0.612035 -0.050070 -0.007056 22 C 0.000173 0.513846 -0.050070 4.863742 0.366955 23 H 0.000002 -0.050070 -0.007056 0.366955 0.612035 Mulliken charges: 1 1 C -0.147911 2 C -0.147912 3 C 0.078413 4 H 0.160069 5 C 0.078412 6 H 0.160070 7 H 0.124724 8 H 0.124724 9 C -0.278294 10 H 0.127345 11 H 0.149027 12 C -0.278293 13 H 0.127345 14 H 0.149027 15 O -0.478338 16 O -0.478338 17 C 0.207926 18 H 0.152578 19 H 0.126015 20 C -0.101593 21 H 0.123298 22 C -0.101593 23 H 0.123298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023187 2 C -0.023188 3 C 0.238482 5 C 0.238481 9 C -0.001921 12 C -0.001921 15 O -0.478338 16 O -0.478338 17 C 0.486519 20 C 0.021705 22 C 0.021705 APT charges: 1 1 C 0.096368 2 C 0.096366 3 C 0.311549 4 H 0.010277 5 C 0.311548 6 H 0.010277 7 H -0.023348 8 H -0.023349 9 C 0.094285 10 H -0.045912 11 H -0.051916 12 C 0.094286 13 H -0.045913 14 H -0.051916 15 O -0.647135 16 O -0.647136 17 C 0.812945 18 H -0.052745 19 H -0.128396 20 C -0.068054 21 H 0.007986 22 C -0.068054 23 H 0.007986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073019 2 C 0.073018 3 C 0.321826 5 C 0.321826 9 C -0.003543 12 C -0.003543 15 O -0.647135 16 O -0.647136 17 C 0.631804 20 C -0.060067 22 C -0.060067 Electronic spatial extent (au): = 1485.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1439 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0000 ZZZ= -0.9039 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4500 XZZ= 11.0204 YZZ= 0.0000 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8769 YYYY= -453.5180 ZZZZ= -374.8194 XXXY= 0.0000 XXXZ= 18.8571 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0001 XXYY= -281.2177 XXZZ= -255.2233 YYZZ= -134.5002 XXYZ= -0.0001 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491485614255D+02 E-N=-2.463404895987D+03 KE= 4.958693291301D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168146 29.026417 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184998 15.891303 9 O -10.184983 15.885115 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783782 14 O -0.830584 1.393773 15 O -0.761100 1.732922 16 O -0.735993 1.473515 17 O -0.729959 1.511904 18 O -0.641462 1.871422 19 O -0.607851 1.696703 20 O -0.606735 1.505188 21 O -0.585296 1.405905 22 O -0.528810 1.344192 23 O -0.500669 1.235648 24 O -0.494694 0.988540 25 O -0.470844 1.372469 26 O -0.453096 1.129734 27 O -0.451443 1.558035 28 O -0.439882 1.455826 29 O -0.408474 1.373783 30 O -0.397518 1.222883 31 O -0.388484 1.335190 32 O -0.379531 1.738066 33 O -0.362683 1.577291 34 O -0.351211 2.030404 35 O -0.345828 1.372145 36 O -0.328503 2.080138 37 O -0.322521 1.474634 38 O -0.317248 1.376127 39 O -0.274649 1.485714 40 O -0.196483 1.364465 41 O -0.190516 1.731256 42 V -0.004619 1.485944 43 V 0.015433 1.609499 44 V 0.081002 0.915249 45 V 0.109309 1.687718 46 V 0.112676 1.183766 47 V 0.119651 0.934083 48 V 0.130578 1.027784 49 V 0.133834 1.168541 50 V 0.145665 1.769729 51 V 0.154507 1.476260 52 V 0.169648 1.340498 53 V 0.171651 1.165976 54 V 0.175192 1.480732 55 V 0.180018 1.673961 56 V 0.197236 1.280008 57 V 0.202999 1.210211 58 V 0.212509 2.247411 59 V 0.242897 1.377321 60 V 0.243186 1.426403 61 V 0.247894 1.298383 62 V 0.305770 1.659866 63 V 0.317429 1.461583 64 V 0.328670 1.784386 65 V 0.375844 2.420547 66 V 0.435524 1.974847 67 V 0.470781 1.836063 68 V 0.482677 1.849517 69 V 0.487318 1.723778 70 V 0.505737 1.943582 71 V 0.530409 2.089125 72 V 0.534097 2.108764 73 V 0.546822 2.682770 74 V 0.570173 2.010589 75 V 0.573648 2.105144 76 V 0.582500 1.892902 77 V 0.582919 2.333213 78 V 0.605968 2.037512 79 V 0.626450 1.941503 80 V 0.646687 2.544753 81 V 0.651717 2.585748 82 V 0.680284 2.396479 83 V 0.691774 2.207457 84 V 0.725478 2.419972 85 V 0.738152 2.502938 86 V 0.747104 2.102213 87 V 0.763060 2.595435 88 V 0.804860 2.689969 89 V 0.813028 2.493338 90 V 0.824738 2.636235 91 V 0.835677 2.550322 92 V 0.847817 2.543825 93 V 0.849116 2.717502 94 V 0.859115 2.467547 95 V 0.866606 2.758926 96 V 0.882300 2.477140 97 V 0.888054 2.763396 98 V 0.891084 2.716576 99 V 0.897250 2.421026 100 V 0.904019 2.640411 101 V 0.919500 2.645898 102 V 0.950553 2.581717 103 V 0.962276 2.723164 104 V 0.973370 2.502666 105 V 0.985605 2.701862 106 V 1.011357 2.626815 107 V 1.053436 2.444089 108 V 1.076117 2.863408 109 V 1.120435 2.670296 110 V 1.129672 2.448777 111 V 1.140320 2.491353 112 V 1.148108 2.912356 113 V 1.199616 2.731641 114 V 1.202991 2.410009 115 V 1.251523 2.443025 116 V 1.289973 2.614665 117 V 1.314331 3.088221 118 V 1.329328 2.513765 119 V 1.399920 2.550928 120 V 1.415037 2.593802 121 V 1.441402 2.613820 122 V 1.462978 2.614748 123 V 1.486729 2.665678 124 V 1.533141 2.751283 125 V 1.563868 2.815561 126 V 1.584156 2.784689 127 V 1.629003 2.826475 128 V 1.644027 2.794666 129 V 1.679855 2.875090 130 V 1.732425 2.883875 131 V 1.746854 2.873364 132 V 1.759803 3.108730 133 V 1.792161 3.008152 134 V 1.857996 3.081155 135 V 1.870896 3.167645 136 V 1.893815 3.375210 137 V 1.898640 3.266030 138 V 1.944176 3.272845 139 V 1.961289 3.454046 140 V 1.963135 3.439922 141 V 1.988871 3.731286 142 V 2.013168 3.677587 143 V 2.015466 3.676348 144 V 2.023243 3.500487 145 V 2.059256 3.569065 146 V 2.077819 3.498397 147 V 2.098825 3.469745 148 V 2.113567 3.535454 149 V 2.181232 3.674440 150 V 2.183725 3.631558 151 V 2.237845 3.551374 152 V 2.261896 3.625862 153 V 2.278225 3.580935 154 V 2.279630 3.533988 155 V 2.316288 3.724502 156 V 2.318614 3.591507 157 V 2.372400 3.754118 158 V 2.414592 3.847195 159 V 2.448603 3.809401 160 V 2.459894 3.794915 161 V 2.464068 3.874420 162 V 2.482329 3.840167 163 V 2.510897 4.035286 164 V 2.550412 3.953421 165 V 2.590777 4.382853 166 V 2.633655 4.414805 167 V 2.648748 4.252938 168 V 2.674131 4.230544 169 V 2.691906 4.389540 170 V 2.701512 4.314835 171 V 2.754759 4.306823 172 V 2.767594 4.287611 173 V 2.803461 4.638543 174 V 2.888685 4.501865 175 V 2.896748 4.660083 176 V 2.943394 4.756896 177 V 3.132756 4.935390 178 V 3.137585 4.878567 179 V 4.011885 10.923893 180 V 4.124326 10.774105 181 V 4.127736 10.127355 182 V 4.223124 10.317914 183 V 4.288361 10.231829 184 V 4.360767 10.435649 185 V 4.379918 10.329772 186 V 4.448627 10.394586 187 V 4.509007 10.502721 188 V 4.603265 10.567501 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958693291301D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.476 0.000 175.999 -16.891 0.000 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9552 -6.4488 -4.7201 -4.6641 0.0007 0.0007 Low frequencies --- 0.0008 65.8701 111.1098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1841706 6.7632523 5.4550072 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9552 65.8597 111.1091 Red. masses -- 7.0572 3.4200 2.2871 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 -0.03 0.00 0.01 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 -0.03 0.00 0.01 3 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 0.06 4 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 0.06 5 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 0.06 6 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 0.06 7 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 -0.03 0.00 0.02 8 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 -0.03 0.00 0.02 9 6 0.00 0.00 -0.01 0.02 0.07 -0.11 0.02 0.00 -0.04 10 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 0.06 0.00 -0.03 11 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 0.01 0.00 -0.08 12 6 0.00 0.00 -0.01 -0.02 0.07 0.11 0.02 0.00 -0.04 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 0.06 0.00 -0.03 14 1 0.06 0.02 0.15 0.01 0.01 0.33 0.01 0.00 -0.08 15 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 -0.01 0.08 16 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 0.01 0.08 17 6 -0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 -0.24 18 1 -0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 -0.35 19 1 -0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 -0.62 20 6 0.01 -0.06 0.03 0.08 -0.09 0.01 -0.07 0.00 0.02 21 1 -0.20 0.00 0.10 0.16 -0.15 0.02 -0.11 0.00 0.04 22 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 -0.07 0.00 0.02 23 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 -0.11 0.00 0.04 4 5 6 A A A Frequencies -- 131.8401 162.6133 167.6315 Red. masses -- 4.4019 2.6033 4.6583 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 -0.03 0.00 0.08 2 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 -0.03 0.00 0.08 3 6 -0.07 0.05 0.07 0.04 0.04 -0.03 -0.03 0.00 0.05 4 1 0.00 0.04 0.03 -0.01 0.04 -0.01 -0.13 -0.02 0.07 5 6 0.07 0.05 -0.07 -0.04 0.04 0.03 -0.03 0.00 0.05 6 1 0.00 0.04 -0.03 0.01 0.04 0.01 -0.13 0.02 0.07 7 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 -0.03 0.00 0.10 8 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 -0.03 0.00 0.10 9 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 0.08 0.00 -0.03 10 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 0.18 0.00 -0.01 11 1 -0.20 0.18 0.12 -0.09 0.18 0.39 0.05 0.00 -0.14 12 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 0.08 0.00 -0.03 13 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 0.18 0.00 -0.01 14 1 0.20 0.18 -0.12 0.09 0.18 -0.39 0.05 0.00 -0.14 15 8 -0.06 0.05 0.10 0.09 0.05 -0.12 0.14 0.02 -0.20 16 8 0.06 0.05 -0.10 -0.09 0.05 0.12 0.14 -0.02 -0.20 17 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.20 0.00 0.08 19 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 0.26 20 6 0.08 -0.04 -0.04 -0.04 -0.09 0.03 -0.22 0.00 0.13 21 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 -0.37 0.00 0.21 22 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 -0.22 0.00 0.13 23 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 -0.37 0.00 0.21 7 8 9 A A A Frequencies -- 232.5623 264.5725 391.1477 Red. masses -- 4.1732 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 6 -0.07 -0.06 0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 0.08 0.18 0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 4 1 0.15 0.25 0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 5 6 -0.08 0.18 -0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 6 1 -0.15 0.25 -0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 7 1 -0.01 -0.05 0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 8 1 0.01 -0.05 -0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 6 0.05 -0.12 -0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 0.28 -0.05 -0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 1 0.02 -0.21 -0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 12 6 -0.05 -0.12 0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 -0.28 -0.05 0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 1 -0.02 -0.21 0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 15 8 0.20 0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 16 8 -0.20 0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 17 6 0.00 -0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 18 1 0.00 -0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 0.00 -0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 20 6 0.05 0.01 -0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 21 1 0.08 0.02 -0.06 0.01 0.01 0.10 0.33 0.02 -0.16 22 6 -0.05 0.01 0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 23 1 -0.08 0.02 0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 10 11 12 A A A Frequencies -- 527.5250 549.2890 582.5794 Red. masses -- 3.2828 5.4809 3.8359 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0082 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 -0.08 -0.06 -0.16 -0.07 0.03 0.04 2 6 0.09 0.02 -0.05 0.08 -0.06 0.16 0.07 0.03 -0.04 3 6 0.12 0.01 -0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 4 1 0.05 0.05 -0.03 -0.01 0.04 0.03 -0.36 0.05 0.34 5 6 -0.12 0.01 0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 6 1 -0.05 0.05 0.03 0.01 0.04 -0.03 0.36 0.05 -0.34 7 1 -0.04 0.00 0.02 -0.09 -0.07 -0.09 0.04 0.03 0.02 8 1 0.04 0.00 -0.02 0.09 -0.07 0.09 -0.04 0.03 -0.02 9 6 0.01 -0.02 0.01 0.16 0.21 0.14 0.03 -0.01 0.00 10 1 -0.13 -0.05 -0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 11 1 0.07 -0.03 0.20 0.17 0.13 0.06 0.06 -0.02 0.16 12 6 -0.01 -0.02 -0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 13 1 0.13 -0.05 0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 14 1 -0.07 -0.03 -0.20 -0.17 0.13 -0.06 -0.06 -0.02 -0.16 15 8 -0.03 0.01 0.05 0.02 0.01 -0.01 0.04 -0.01 -0.09 16 8 0.03 0.01 -0.05 -0.02 0.01 0.01 -0.04 -0.01 0.09 17 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 19 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 20 6 0.23 -0.03 -0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.02 21 1 0.52 -0.08 -0.21 -0.04 -0.02 -0.31 0.28 0.00 -0.09 22 6 -0.23 -0.03 0.08 0.07 -0.18 0.20 -0.12 0.03 0.02 23 1 -0.52 -0.08 0.21 0.04 -0.02 0.31 -0.28 0.00 0.09 13 14 15 A A A Frequencies -- 597.3800 700.9927 744.6227 Red. masses -- 5.4916 1.1696 6.5796 Frc consts -- 1.1547 0.3386 2.1494 IR Inten -- 2.4052 19.8474 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 2 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 4 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 5 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 6 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 7 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 8 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 10 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 13 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 15 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 16 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 19 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 20 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 21 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 22 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 23 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 16 17 18 A A A Frequencies -- 781.2007 817.5845 818.3839 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4343 0.9331 26.6298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 2 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 3 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 4 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 5 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 6 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 7 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 8 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 9 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 10 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 11 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 12 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 13 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 14 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 15 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 16 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 20 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 21 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 22 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 23 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 19 20 21 A A A Frequencies -- 837.5970 849.3857 866.8353 Red. masses -- 1.9903 1.6205 3.8470 Frc consts -- 0.8227 0.6888 1.7031 IR Inten -- 0.6371 1.7934 11.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 2 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 4 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 6 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 7 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 8 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 14 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 20 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 21 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 22 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 23 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 22 23 24 A A A Frequencies -- 925.8617 961.4554 961.7307 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6564 0.1785 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 0.08 0.00 -0.01 -0.02 -0.10 0.00 2 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 4 1 -0.05 0.03 0.06 -0.09 0.16 0.12 -0.03 0.00 -0.01 5 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 6 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 0.03 0.01 0.01 7 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 -0.05 -0.11 0.11 8 1 0.26 0.11 0.08 -0.40 0.08 0.35 0.05 -0.11 -0.11 9 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 0.07 0.04 0.01 10 1 0.21 -0.25 0.21 0.01 0.03 -0.03 -0.09 0.06 -0.03 11 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 0.08 0.07 0.11 12 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 -0.07 0.04 -0.01 13 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 0.09 0.06 0.03 14 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 -0.08 0.07 -0.11 15 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 17 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 20 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 0.12 0.04 0.03 21 1 -0.10 -0.23 0.24 0.31 -0.09 -0.14 -0.53 0.12 0.32 22 6 -0.02 -0.04 -0.05 -0.05 0.02 0.01 -0.12 0.04 -0.03 23 1 0.10 -0.23 -0.24 0.31 0.09 -0.14 0.53 0.12 -0.32 25 26 27 A A A Frequencies -- 972.1244 1008.1356 1016.8921 Red. masses -- 3.5434 1.7773 5.8221 Frc consts -- 1.9729 1.0643 3.5472 IR Inten -- 62.0239 6.3573 2.3031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 2 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 3 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 4 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 5 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 6 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 7 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 8 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 9 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 10 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 11 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 12 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 13 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 14 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 15 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 16 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 17 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 18 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 19 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 20 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 21 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 22 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 23 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 28 29 30 A A A Frequencies -- 1024.9509 1051.8530 1072.3415 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6114 5.3941 82.5852 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 2 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 3 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 4 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 5 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 8 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 10 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 11 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 13 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 14 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 15 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 16 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 17 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 20 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 21 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 22 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 23 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 31 32 33 A A A Frequencies -- 1080.2168 1111.3765 1163.9642 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4124 4.7875 9.4440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 4 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 5 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 6 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 7 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 8 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 9 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 10 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 11 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 12 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 13 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 14 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 15 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 16 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 17 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 20 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 21 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 22 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 23 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 34 35 36 A A A Frequencies -- 1187.6572 1191.3240 1198.8570 Red. masses -- 1.1788 1.1627 1.9785 Frc consts -- 0.9797 0.9723 1.6754 IR Inten -- 65.2066 0.0072 235.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 3 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 4 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 6 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 7 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 8 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 9 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 11 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 12 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 14 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 15 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 16 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 17 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 18 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 19 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 20 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 21 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 22 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 23 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 37 38 39 A A A Frequencies -- 1212.5733 1233.9237 1290.5925 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3206 4.8115 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 4 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 5 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 6 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 7 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 15 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1305.0121 1324.0147 1370.2881 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5262 9.8587 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 5 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 7 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 8 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 12 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 14 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 15 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.02 0.03 0.01 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 0.00 0.00 0.00 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 21 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 22 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 23 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 43 44 45 A A A Frequencies -- 1405.1381 1459.6422 1461.2520 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6901 3.5773 IR Inten -- 2.7881 5.4397 58.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 3 6 0.00 0.00 0.00 0.05 0.03 0.04 0.07 0.23 0.01 4 1 0.00 0.00 0.00 -0.10 -0.15 -0.05 -0.41 -0.16 -0.17 5 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.07 -0.23 0.01 6 1 0.00 0.00 0.00 0.10 -0.15 0.05 -0.41 0.16 -0.17 7 1 0.15 0.05 0.32 -0.01 0.00 -0.01 0.18 -0.04 0.10 8 1 -0.15 0.05 -0.32 0.01 0.00 0.01 0.18 0.04 0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.11 0.23 -0.08 0.01 0.00 0.00 0.02 -0.20 0.10 11 1 -0.06 0.18 -0.09 0.01 -0.01 0.01 0.12 -0.24 0.05 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.11 0.23 0.08 -0.01 0.00 0.00 0.02 0.20 0.10 14 1 0.06 0.18 0.09 -0.01 -0.01 -0.01 0.12 0.24 0.05 15 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.03 -0.01 16 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 0.03 18 1 0.00 -0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 0.03 19 1 0.00 -0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 -0.07 20 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 21 1 -0.06 0.40 -0.25 0.00 -0.01 0.01 0.01 0.12 -0.08 22 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 23 1 0.06 0.40 0.25 0.00 -0.01 -0.01 0.01 -0.12 -0.08 46 47 48 A A A Frequencies -- 1483.5657 1518.1579 1539.0042 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7062 0.8049 9.8827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 2 6 -0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 0.04 0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 5 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 6 1 0.04 -0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 7 1 0.22 0.01 0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 8 1 0.22 -0.01 0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 9 6 0.01 0.03 0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 10 1 0.11 -0.10 0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 11 1 0.06 -0.07 0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 12 6 0.01 -0.03 0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 13 1 0.11 0.10 0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 1 0.06 0.07 0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 19 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 20 6 0.02 0.12 0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 21 1 0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 22 6 0.02 -0.12 0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 23 1 0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 49 50 51 A A A Frequencies -- 1568.9751 1573.4699 1613.1409 Red. masses -- 2.6955 1.2343 3.8025 Frc consts -- 3.9095 1.8005 5.8299 IR Inten -- 18.6344 1.2021 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 2 6 0.03 0.08 0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 3 6 0.00 0.13 0.01 0.01 0.05 0.01 -0.01 0.00 0.00 4 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 5 6 0.00 -0.13 0.01 0.01 -0.05 0.01 0.01 0.00 0.00 6 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 9 6 0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 11 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 6 0.02 0.02 0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 18 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 19 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 20 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 21 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 22 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 23 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 52 53 54 A A A Frequencies -- 2966.7231 3016.5218 3032.3493 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6903 5.7451 IR Inten -- 203.6978 36.2154 76.5052 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 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 14 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4406 3058.3065 3111.4744 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9811 6.0808 6.2504 IR Inten -- 3.7195 54.7728 40.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 14 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 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 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3661 3163.3433 3182.8194 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3892 6.4136 6.5120 IR Inten -- 18.0084 2.4060 29.6827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 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 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 8 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 21 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 22 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 23 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 61 62 63 A A A Frequencies -- 3198.6521 3240.2361 3259.6181 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2847 0.3588 8.2296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 5 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 7 1 -0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 0.34 -0.52 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 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.883401806.416151945.92517 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.9 (Joules/Mol) 121.38787 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.86 189.69 233.96 241.18 (Kelvin) 334.60 380.66 562.77 758.99 790.30 838.20 859.50 1008.57 1071.34 1123.97 1176.32 1177.47 1205.11 1222.08 1247.18 1332.11 1383.32 1383.71 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.77 1714.05 1724.89 1744.62 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.10 4362.87 4364.44 4400.22 4476.71 4547.06 4551.34 4579.36 4602.14 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133077D-72 -72.875897 -167.802954 Total V=0 0.126452D+17 16.101927 37.076057 Vib (Bot) 0.279832D-86 -86.553103 -199.295885 Vib (Bot) 1 0.313325D+01 0.495996 1.142072 Vib (Bot) 2 0.184290D+01 0.265502 0.611342 Vib (Bot) 3 0.154559D+01 0.189094 0.435405 Vib (Bot) 4 0.124222D+01 0.094199 0.216902 Vib (Bot) 5 0.120312D+01 0.080309 0.184918 Vib (Bot) 6 0.845952D+00 -0.072654 -0.167293 Vib (Bot) 7 0.732472D+00 -0.135209 -0.311331 Vib (Bot) 8 0.458608D+00 -0.338558 -0.779559 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191165 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252126 Vib (Bot) 11 0.260889D+00 -0.583545 -1.343662 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265902D+03 2.424721 5.583126 Vib (V=0) 1 0.367290D+01 0.565009 1.300981 Vib (V=0) 2 0.240953D+01 0.381932 0.879430 Vib (V=0) 3 0.212445D+01 0.327247 0.753514 Vib (V=0) 4 0.183907D+01 0.264599 0.609262 Vib (V=0) 5 0.180288D+01 0.255967 0.589386 Vib (V=0) 6 0.148267D+01 0.171044 0.393843 Vib (V=0) 7 0.138686D+01 0.142032 0.327040 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645100D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000851 -0.000000835 -0.000001303 2 6 0.000000818 0.000000760 -0.000001584 3 6 -0.000002008 0.000001635 0.000001134 4 1 0.000002267 0.000000041 -0.000000595 5 6 -0.000002086 -0.000001381 0.000001191 6 1 0.000002240 -0.000000160 -0.000000780 7 1 -0.000000120 -0.000001044 -0.000000464 8 1 -0.000000129 0.000000904 -0.000000480 9 6 0.000000831 0.000000258 0.000000088 10 1 0.000001281 -0.000000529 -0.000002355 11 1 -0.000001060 -0.000000613 -0.000001348 12 6 0.000000919 -0.000000158 0.000000189 13 1 0.000001227 0.000000498 -0.000002367 14 1 -0.000001070 0.000000581 -0.000001357 15 8 0.000000311 0.000000258 0.000001159 16 8 0.000000337 -0.000000540 0.000001367 17 6 0.000000033 0.000000193 0.000002025 18 1 -0.000000654 -0.000000033 0.000002006 19 1 0.000000117 0.000000004 0.000001824 20 6 -0.000001049 -0.000000588 -0.000000235 21 1 -0.000001047 0.000000522 0.000000893 22 6 -0.000000967 0.000000818 0.000000078 23 1 -0.000001043 -0.000000592 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000001093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001608 RMS 0.000000388 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17379 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R1 R5 D57 D59 D62 1 0.54416 0.54416 0.15998 -0.15998 -0.14212 D70 D24 D47 D16 D42 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 83.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 4.34828 0.00000 0.00000 0.00004 0.00004 4.34833 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R11 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R12 4.42192 0.00000 0.00000 0.00007 0.00007 4.42199 R13 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R15 4.42194 0.00000 0.00000 0.00005 0.00005 4.42199 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R26 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R27 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A2 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A3 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A4 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A8 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A9 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A14 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A15 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A16 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A17 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A18 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A19 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A22 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A23 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A24 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A25 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A26 1.81543 0.00000 0.00000 -0.00003 -0.00003 1.81541 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A30 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A31 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A32 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A33 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A34 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A35 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A36 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A40 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A41 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A42 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A43 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A44 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A45 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A49 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A50 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A51 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A52 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A53 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A54 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 D1 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D2 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D3 1.11269 0.00000 0.00000 0.00001 0.00001 1.11270 D4 1.11974 0.00000 0.00000 0.00001 0.00001 1.11975 D5 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D6 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D7 -3.03987 0.00000 0.00000 0.00001 0.00001 -3.03987 D8 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D9 -1.00145 0.00000 0.00000 0.00001 0.00001 -1.00145 D10 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D11 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D12 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D13 3.00534 0.00000 0.00000 -0.00001 -0.00001 3.00534 D14 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D15 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D16 -0.55048 0.00000 0.00000 0.00001 0.00001 -0.55048 D17 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72543 D18 1.55808 0.00000 0.00000 0.00001 0.00001 1.55809 D19 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D20 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15235 D21 -0.09521 0.00000 0.00000 0.00000 0.00000 -0.09520 D22 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D23 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D24 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D25 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D26 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D27 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D28 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D29 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D30 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D31 -0.99651 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D32 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D33 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D34 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D35 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D36 -1.21342 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D37 -0.83039 0.00000 0.00000 -0.00001 -0.00001 -0.83039 D38 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D39 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D40 2.72544 0.00000 0.00000 -0.00002 -0.00002 2.72542 D41 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D42 0.55049 0.00000 0.00000 -0.00002 -0.00002 0.55048 D43 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D44 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D45 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D46 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D47 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D48 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D49 -0.64758 0.00000 0.00000 0.00001 0.00001 -0.64757 D50 1.28039 0.00000 0.00000 0.00002 0.00002 1.28041 D51 -2.44535 0.00000 0.00000 0.00002 0.00002 -2.44533 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D54 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D55 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.59240 0.00000 0.00000 0.00000 0.00000 2.59239 D58 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D59 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D62 -2.47175 0.00000 0.00000 0.00001 0.00001 -2.47174 D63 0.18716 0.00000 0.00000 0.00001 0.00001 0.18717 D64 0.34150 0.00000 0.00000 -0.00001 -0.00001 0.34149 D65 0.64758 0.00000 0.00000 0.00000 0.00000 0.64757 D66 -1.28039 0.00000 0.00000 -0.00002 -0.00002 -1.28041 D67 2.44534 0.00000 0.00000 -0.00001 -0.00001 2.44533 D68 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D69 -0.18715 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D70 2.47176 0.00000 0.00000 -0.00002 -0.00002 2.47174 D71 -0.34149 0.00000 0.00000 0.00000 0.00000 -0.34149 D72 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D73 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D74 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D77 -2.09732 0.00000 0.00000 0.00001 0.00001 -2.09732 D78 -2.16732 0.00000 0.00000 0.00001 0.00001 -2.16732 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D81 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D82 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 0.61979 0.00000 0.00000 0.00001 0.00001 0.61980 D85 -1.57372 0.00000 0.00000 0.00001 0.00001 -1.57371 D86 2.64955 0.00000 0.00000 0.00001 0.00001 2.64956 D87 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D88 -2.37602 0.00000 0.00000 -0.00002 -0.00002 -2.37603 D89 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D90 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D91 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D92 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D95 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.872105D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,5) 2.301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,22) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3834 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3929 -DE/DX = 0.0 ! ! R12 R(4,13) 2.34 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R14 R(5,16) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,10) 2.34 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4205 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R24 R(17,19) 1.1045 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0871 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4114 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0871 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.4806 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.1907 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.3168 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9485 -DE/DX = 0.0 ! ! A5 A(8,1,20) 119.0004 -DE/DX = 0.0 ! ! A6 A(12,1,20) 120.6688 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.4805 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.1907 -DE/DX = 0.0 ! ! A9 A(5,2,22) 97.3168 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9486 -DE/DX = 0.0 ! ! A11 A(7,2,22) 119.0004 -DE/DX = 0.0 ! ! A12 A(9,2,22) 120.6687 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5811 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0505 -DE/DX = 0.0 ! ! A15 A(1,3,15) 102.2643 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.2474 -DE/DX = 0.0 ! ! A17 A(4,3,15) 116.4619 -DE/DX = 0.0 ! ! A18 A(5,3,15) 108.9511 -DE/DX = 0.0 ! ! A19 A(3,4,13) 104.0164 -DE/DX = 0.0 ! ! A20 A(2,5,3) 107.0504 -DE/DX = 0.0 ! ! A21 A(2,5,6) 88.5812 -DE/DX = 0.0 ! ! A22 A(2,5,16) 102.2643 -DE/DX = 0.0 ! ! A23 A(3,5,6) 127.2474 -DE/DX = 0.0 ! ! A24 A(3,5,16) 108.9511 -DE/DX = 0.0 ! ! A25 A(6,5,16) 116.4619 -DE/DX = 0.0 ! ! A26 A(5,6,10) 104.0166 -DE/DX = 0.0 ! ! A27 A(2,9,10) 110.1648 -DE/DX = 0.0 ! ! A28 A(2,9,11) 108.0581 -DE/DX = 0.0 ! ! A29 A(2,9,12) 112.8253 -DE/DX = 0.0 ! ! A30 A(10,9,11) 105.3238 -DE/DX = 0.0 ! ! A31 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A32 A(11,9,12) 109.184 -DE/DX = 0.0 ! ! A33 A(6,10,9) 101.5916 -DE/DX = 0.0 ! ! A34 A(1,12,9) 112.8253 -DE/DX = 0.0 ! ! A35 A(1,12,13) 110.1648 -DE/DX = 0.0 ! ! A36 A(1,12,14) 108.0582 -DE/DX = 0.0 ! ! A37 A(9,12,13) 110.9629 -DE/DX = 0.0 ! ! A38 A(9,12,14) 109.184 -DE/DX = 0.0 ! ! A39 A(13,12,14) 105.3238 -DE/DX = 0.0 ! ! A40 A(4,13,12) 101.5919 -DE/DX = 0.0 ! ! A41 A(3,15,17) 105.8377 -DE/DX = 0.0 ! ! A42 A(5,16,17) 105.8377 -DE/DX = 0.0 ! ! A43 A(15,17,16) 107.2924 -DE/DX = 0.0 ! ! A44 A(15,17,18) 109.5611 -DE/DX = 0.0 ! ! A45 A(15,17,19) 109.8905 -DE/DX = 0.0 ! ! A46 A(16,17,18) 109.5611 -DE/DX = 0.0 ! ! A47 A(16,17,19) 109.8904 -DE/DX = 0.0 ! ! A48 A(18,17,19) 110.5834 -DE/DX = 0.0 ! ! A49 A(1,20,21) 120.1309 -DE/DX = 0.0 ! ! A50 A(1,20,22) 118.5411 -DE/DX = 0.0 ! ! A51 A(21,20,22) 119.7622 -DE/DX = 0.0 ! ! A52 A(2,22,20) 118.5411 -DE/DX = 0.0 ! ! A53 A(2,22,23) 120.1309 -DE/DX = 0.0 ! ! A54 A(20,22,23) 119.7622 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.0402 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2276 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 63.7526 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 64.1566 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5756 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -179.0506 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) -174.1719 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 57.0959 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -57.3791 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.5241 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.0914 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.6642 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.1936 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.5781 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9947 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -31.5404 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -156.1559 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 89.2713 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 99.6773 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -66.0241 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -5.4549 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -171.1563 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -161.0112 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 33.2873 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2273 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.0405 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -63.7523 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5759 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -64.1563 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 179.0509 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -57.0956 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) 174.1722 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 57.3794 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.0919 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.6647 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.5236 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5776 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.9952 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.1931 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 156.1564 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -89.2708 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 31.5409 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 66.0242 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -99.6774 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 171.1563 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) 5.4548 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -33.2873 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 161.0112 -DE/DX = 0.0 ! ! D49 D(1,3,4,13) -37.1037 -DE/DX = 0.0 ! ! D50 D(5,3,4,13) 73.3607 -DE/DX = 0.0 ! ! D51 D(15,3,4,13) -140.1082 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) -0.0002 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 101.5752 -DE/DX = 0.0 ! ! D54 D(1,3,5,16) -109.8912 -DE/DX = 0.0 ! ! D55 D(4,3,5,2) -101.5756 -DE/DX = 0.0 ! ! D56 D(4,3,5,6) -0.0002 -DE/DX = 0.0 ! ! D57 D(4,3,5,16) 148.5334 -DE/DX = 0.0 ! ! D58 D(15,3,5,2) 109.8909 -DE/DX = 0.0 ! ! D59 D(15,3,5,6) -148.5337 -DE/DX = 0.0 ! ! D60 D(15,3,5,16) -0.0001 -DE/DX = 0.0 ! ! D61 D(1,3,15,17) 123.7963 -DE/DX = 0.0 ! ! D62 D(4,3,15,17) -141.621 -DE/DX = 0.0 ! ! D63 D(5,3,15,17) 10.7233 -DE/DX = 0.0 ! ! D64 D(3,4,13,12) 19.5667 -DE/DX = 0.0 ! ! D65 D(2,5,6,10) 37.1034 -DE/DX = 0.0 ! ! D66 D(3,5,6,10) -73.361 -DE/DX = 0.0 ! ! D67 D(16,5,6,10) 140.1077 -DE/DX = 0.0 ! ! D68 D(2,5,16,17) -123.796 -DE/DX = 0.0 ! ! D69 D(3,5,16,17) -10.7232 -DE/DX = 0.0 ! ! D70 D(6,5,16,17) 141.6213 -DE/DX = 0.0 ! ! D71 D(5,6,10,9) -19.566 -DE/DX = 0.0 ! ! D72 D(2,9,10,6) -35.5117 -DE/DX = 0.0 ! ! D73 D(11,9,10,6) -151.8087 -DE/DX = 0.0 ! ! D74 D(12,9,10,6) 90.1669 -DE/DX = 0.0 ! ! D75 D(2,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D76 D(2,9,12,13) 124.1778 -DE/DX = 0.0 ! ! D77 D(2,9,12,14) -120.1678 -DE/DX = 0.0 ! ! D78 D(10,9,12,1) -124.1785 -DE/DX = 0.0 ! ! D79 D(10,9,12,13) -0.0004 -DE/DX = 0.0 ! ! D80 D(10,9,12,14) 115.6541 -DE/DX = 0.0 ! ! D81 D(11,9,12,1) 120.167 -DE/DX = 0.0 ! ! D82 D(11,9,12,13) -115.6549 -DE/DX = 0.0 ! ! D83 D(11,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D84 D(1,12,13,4) 35.5112 -DE/DX = 0.0 ! ! D85 D(9,12,13,4) -90.1674 -DE/DX = 0.0 ! ! D86 D(14,12,13,4) 151.8082 -DE/DX = 0.0 ! ! D87 D(3,15,17,16) -17.2701 -DE/DX = 0.0 ! ! D88 D(3,15,17,18) -136.1357 -DE/DX = 0.0 ! ! D89 D(3,15,17,19) 102.1738 -DE/DX = 0.0 ! ! D90 D(5,16,17,15) 17.2701 -DE/DX = 0.0 ! ! D91 D(5,16,17,18) 136.1356 -DE/DX = 0.0 ! ! D92 D(5,16,17,19) -102.1739 -DE/DX = 0.0 ! ! D93 D(1,20,22,2) -0.0001 -DE/DX = 0.0 ! ! D94 D(1,20,22,23) 165.7554 -DE/DX = 0.0 ! ! D95 D(21,20,22,2) -165.7556 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C9H12O2|SJH115|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.2461517069,0.4802443513,0.001 3471118|C,0.2462157319,-2.2525340341,0.0012265087|C,2.1045521073,-0.19 43465505,-1.1759032289|H,1.7991692411,0.460211599,-1.9807179031|C,2.10 45839498,-1.5777483312,-1.1759685732|H,1.7992286889,-2.2322452593,-1.9 808432203|H,0.3850758811,-3.3314724846,-0.0474404049|H,0.3849597454,1. 5591939317,-0.0472231489|C,-0.7339022144,-1.664953486,-0.9928674009|H, -0.5341818787,-2.0578449444,-1.9988751386|H,-1.7388834318,-2.026029572 9,-0.7343599878|C,-0.7339353654,-0.1072943033,-0.9928020279|H,-0.53422 49482,0.2856903419,-1.9987753731|H,-1.7389335859,0.2537174204,-0.73427 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0.00000059,-0.00000091|||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 10 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:18:19 2018.