Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1396. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\E2_endo_fromprods_pm6_TS1_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-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 0.20721 -0.22523 0. C 0.20643 -2.96581 -0.00055 C 1.88429 -0.90899 -1.30102 H 1.47737 -0.15533 -1.94346 C 1.88425 -2.28144 -1.30144 H 1.47698 -3.03475 -1.94404 H 0.36201 -4.03808 -0.11896 H 0.3632 0.84706 -0.11784 C -0.84469 -2.36594 -0.90055 H -0.75203 -2.74967 -1.93374 H -1.83214 -2.73017 -0.54125 C -0.84436 -0.82416 -0.90014 H -0.75175 -0.43992 -1.93314 H -1.83157 -0.4597 -0.54043 O 2.98575 -2.7605 -0.56087 O 2.98598 -0.4305 -0.56029 C 3.65589 -1.5957 -0.00435 H 4.69409 -1.59571 -0.35924 H 3.5126 -1.59597 1.08392 C 0.64673 -0.87743 1.1141 C 0.64638 -2.31431 1.11376 H 1.16749 -0.35615 1.91234 H 1.16692 -2.8362 1.91176 Add virtual bond connecting atoms C3 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms H4 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms H4 and H8 Dist= 4.46D+00. Add virtual bond connecting atoms H4 and H13 Dist= 4.25D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.23 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.3228 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5082 calculate D2E/DX2 analytically ! ! R5 R(1,20) 1.3637 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.2306 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.5082 calculate D2E/DX2 analytically ! ! R9 R(2,21) 1.3637 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0707 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.3725 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.4112 calculate D2E/DX2 analytically ! ! R13 R(4,8) 2.362 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.2472 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.0706 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.4111 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.106 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.1121 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.5418 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.106 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.1121 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4545 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4545 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0977 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4369 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.0863 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 97.5242 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 93.1179 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 95.0254 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 83.9068 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 121.4458 calculate D2E/DX2 analytically ! ! A6 A(8,1,12) 115.2098 calculate D2E/DX2 analytically ! ! A7 A(8,1,20) 120.843 calculate D2E/DX2 analytically ! ! A8 A(12,1,20) 121.4907 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 97.5334 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 93.1052 calculate D2E/DX2 analytically ! ! A11 A(5,2,21) 95.0089 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 115.21 calculate D2E/DX2 analytically ! ! A13 A(7,2,21) 120.8448 calculate D2E/DX2 analytically ! ! A14 A(9,2,21) 121.4951 calculate D2E/DX2 analytically ! ! A15 A(1,3,5) 107.8654 calculate D2E/DX2 analytically ! ! A16 A(1,3,16) 100.1907 calculate D2E/DX2 analytically ! ! A17 A(4,3,5) 134.7263 calculate D2E/DX2 analytically ! ! A18 A(4,3,16) 111.9008 calculate D2E/DX2 analytically ! ! A19 A(5,3,16) 109.832 calculate D2E/DX2 analytically ! ! A20 A(1,4,13) 56.6277 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 90.8153 calculate D2E/DX2 analytically ! ! A22 A(3,4,13) 106.5648 calculate D2E/DX2 analytically ! ! A23 A(8,4,13) 65.3099 calculate D2E/DX2 analytically ! ! A24 A(2,5,3) 107.8572 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 81.2593 calculate D2E/DX2 analytically ! ! A26 A(2,5,15) 100.1897 calculate D2E/DX2 analytically ! ! A27 A(3,5,6) 134.7333 calculate D2E/DX2 analytically ! ! A28 A(3,5,15) 109.8346 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 111.904 calculate D2E/DX2 analytically ! ! A30 A(2,9,10) 111.1649 calculate D2E/DX2 analytically ! ! A31 A(2,9,11) 107.2025 calculate D2E/DX2 analytically ! ! A32 A(2,9,12) 113.4174 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 105.2216 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 110.3148 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 109.124 calculate D2E/DX2 analytically ! ! A36 A(1,12,9) 113.4171 calculate D2E/DX2 analytically ! ! A37 A(1,12,13) 111.1659 calculate D2E/DX2 analytically ! ! A38 A(1,12,14) 107.2015 calculate D2E/DX2 analytically ! ! A39 A(9,12,13) 110.3147 calculate D2E/DX2 analytically ! ! A40 A(9,12,14) 109.1241 calculate D2E/DX2 analytically ! ! A41 A(13,12,14) 105.2218 calculate D2E/DX2 analytically ! ! A42 A(4,13,12) 97.547 calculate D2E/DX2 analytically ! ! A43 A(5,15,17) 106.7724 calculate D2E/DX2 analytically ! ! A44 A(3,16,17) 106.7724 calculate D2E/DX2 analytically ! ! A45 A(15,17,16) 106.4454 calculate D2E/DX2 analytically ! ! A46 A(15,17,18) 108.1918 calculate D2E/DX2 analytically ! ! A47 A(15,17,19) 108.6028 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 108.1916 calculate D2E/DX2 analytically ! ! A49 A(16,17,19) 108.6043 calculate D2E/DX2 analytically ! ! A50 A(18,17,19) 116.3723 calculate D2E/DX2 analytically ! ! A51 A(1,20,21) 118.5536 calculate D2E/DX2 analytically ! ! A52 A(1,20,22) 121.6893 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 118.6945 calculate D2E/DX2 analytically ! ! A54 A(2,21,20) 118.5554 calculate D2E/DX2 analytically ! ! A55 A(2,21,23) 121.6893 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 118.6934 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,5) 179.8829 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,16) 65.0416 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,5) -64.1749 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,16) -179.0162 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,5) 57.8267 calculate D2E/DX2 analytically ! ! D6 D(20,1,3,16) -57.0146 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,13) 16.1727 calculate D2E/DX2 analytically ! ! D8 D(20,1,4,13) 139.573 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,9) 69.0088 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -55.9787 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) -170.4728 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,9) 94.5366 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,13) -30.4509 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,14) -144.945 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,9) 168.8308 calculate D2E/DX2 analytically ! ! D16 D(8,1,12,13) 43.8433 calculate D2E/DX2 analytically ! ! D17 D(8,1,12,14) -70.6508 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,9) -28.822 calculate D2E/DX2 analytically ! ! D19 D(20,1,12,13) -153.8094 calculate D2E/DX2 analytically ! ! D20 D(20,1,12,14) 91.6964 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,21) -66.5329 calculate D2E/DX2 analytically ! ! D22 D(3,1,20,22) 101.5216 calculate D2E/DX2 analytically ! ! D23 D(4,1,20,21) -72.9816 calculate D2E/DX2 analytically ! ! D24 D(4,1,20,22) 95.0728 calculate D2E/DX2 analytically ! ! D25 D(8,1,20,21) -168.3982 calculate D2E/DX2 analytically ! ! D26 D(8,1,20,22) -0.3437 calculate D2E/DX2 analytically ! ! D27 D(12,1,20,21) 30.238 calculate D2E/DX2 analytically ! ! D28 D(12,1,20,22) -161.7076 calculate D2E/DX2 analytically ! ! D29 D(7,2,5,3) -179.8911 calculate D2E/DX2 analytically ! ! D30 D(7,2,5,6) 45.7952 calculate D2E/DX2 analytically ! ! D31 D(7,2,5,15) -65.0503 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,3) 64.1675 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,6) -70.1462 calculate D2E/DX2 analytically ! ! D34 D(9,2,5,15) 179.0083 calculate D2E/DX2 analytically ! ! D35 D(21,2,5,3) -57.8349 calculate D2E/DX2 analytically ! ! D36 D(21,2,5,6) 167.8514 calculate D2E/DX2 analytically ! ! D37 D(21,2,5,15) 57.0059 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,10) 55.985 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 170.4789 calculate D2E/DX2 analytically ! ! D40 D(5,2,9,12) -69.002 calculate D2E/DX2 analytically ! ! D41 D(7,2,9,10) -43.8412 calculate D2E/DX2 analytically ! ! D42 D(7,2,9,11) 70.6527 calculate D2E/DX2 analytically ! ! D43 D(7,2,9,12) -168.8281 calculate D2E/DX2 analytically ! ! D44 D(21,2,9,10) 153.7889 calculate D2E/DX2 analytically ! ! D45 D(21,2,9,11) -91.7172 calculate D2E/DX2 analytically ! ! D46 D(21,2,9,12) 28.8019 calculate D2E/DX2 analytically ! ! D47 D(5,2,21,20) 66.5226 calculate D2E/DX2 analytically ! ! D48 D(5,2,21,23) -101.5357 calculate D2E/DX2 analytically ! ! D49 D(7,2,21,20) 168.3889 calculate D2E/DX2 analytically ! ! D50 D(7,2,21,23) 0.3306 calculate D2E/DX2 analytically ! ! D51 D(9,2,21,20) -30.2236 calculate D2E/DX2 analytically ! ! D52 D(9,2,21,23) 161.7182 calculate D2E/DX2 analytically ! ! D53 D(5,3,4,8) 125.7044 calculate D2E/DX2 analytically ! ! D54 D(5,3,4,13) 61.274 calculate D2E/DX2 analytically ! ! D55 D(16,3,4,8) -78.3934 calculate D2E/DX2 analytically ! ! D56 D(16,3,4,13) -142.8238 calculate D2E/DX2 analytically ! ! D57 D(1,3,5,2) 0.0049 calculate D2E/DX2 analytically ! ! D58 D(1,3,5,6) 95.4239 calculate D2E/DX2 analytically ! ! D59 D(1,3,5,15) -108.2828 calculate D2E/DX2 analytically ! ! D60 D(4,3,5,2) -95.4512 calculate D2E/DX2 analytically ! ! D61 D(4,3,5,6) -0.0322 calculate D2E/DX2 analytically ! ! D62 D(4,3,5,15) 156.2611 calculate D2E/DX2 analytically ! ! D63 D(16,3,5,2) 108.2967 calculate D2E/DX2 analytically ! ! D64 D(16,3,5,6) -156.2843 calculate D2E/DX2 analytically ! ! D65 D(16,3,5,15) 0.009 calculate D2E/DX2 analytically ! ! D66 D(1,3,16,17) 109.7198 calculate D2E/DX2 analytically ! ! D67 D(4,3,16,17) -165.6587 calculate D2E/DX2 analytically ! ! D68 D(5,3,16,17) -3.62 calculate D2E/DX2 analytically ! ! D69 D(1,4,13,12) -22.394 calculate D2E/DX2 analytically ! ! D70 D(3,4,13,12) 31.4521 calculate D2E/DX2 analytically ! ! D71 D(8,4,13,12) -51.6323 calculate D2E/DX2 analytically ! ! D72 D(2,5,15,17) -109.7252 calculate D2E/DX2 analytically ! ! D73 D(3,5,15,17) 3.6058 calculate D2E/DX2 analytically ! ! D74 D(6,5,15,17) 165.6767 calculate D2E/DX2 analytically ! ! D75 D(2,9,12,1) 0.0108 calculate D2E/DX2 analytically ! ! D76 D(2,9,12,13) 125.4549 calculate D2E/DX2 analytically ! ! D77 D(2,9,12,14) -119.4138 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,1) -125.4322 calculate D2E/DX2 analytically ! ! D79 D(10,9,12,13) 0.0119 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,14) 115.1431 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,1) 119.4368 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,13) -115.1191 calculate D2E/DX2 analytically ! ! D83 D(11,9,12,14) 0.0121 calculate D2E/DX2 analytically ! ! D84 D(1,12,13,4) 31.6968 calculate D2E/DX2 analytically ! ! D85 D(9,12,13,4) -95.0141 calculate D2E/DX2 analytically ! ! D86 D(14,12,13,4) 147.4193 calculate D2E/DX2 analytically ! ! D87 D(5,15,17,16) -5.6795 calculate D2E/DX2 analytically ! ! D88 D(5,15,17,18) -121.7605 calculate D2E/DX2 analytically ! ! D89 D(5,15,17,19) 111.0854 calculate D2E/DX2 analytically ! ! D90 D(3,16,17,15) 5.6847 calculate D2E/DX2 analytically ! ! D91 D(3,16,17,18) 121.7658 calculate D2E/DX2 analytically ! ! D92 D(3,16,17,19) -111.0792 calculate D2E/DX2 analytically ! ! D93 D(1,20,21,2) -0.006 calculate D2E/DX2 analytically ! ! D94 D(1,20,21,23) 168.4152 calculate D2E/DX2 analytically ! ! D95 D(22,20,21,2) -168.4234 calculate D2E/DX2 analytically ! ! D96 D(22,20,21,23) -0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207207 -0.225225 0.000000 2 6 0 0.206433 -2.965807 -0.000547 3 6 0 1.884289 -0.908986 -1.301016 4 1 0 1.477371 -0.155327 -1.943457 5 6 0 1.884247 -2.281439 -1.301443 6 1 0 1.476977 -3.034754 -1.944036 7 1 0 0.362014 -4.038084 -0.118959 8 1 0 0.363198 0.847064 -0.117836 9 6 0 -0.844688 -2.365935 -0.900550 10 1 0 -0.752030 -2.749670 -1.933739 11 1 0 -1.832140 -2.730166 -0.541248 12 6 0 -0.844356 -0.824162 -0.900137 13 1 0 -0.751747 -0.439916 -1.933138 14 1 0 -1.831574 -0.459697 -0.540431 15 8 0 2.985750 -2.760504 -0.560869 16 8 0 2.985981 -0.430497 -0.560287 17 6 0 3.655885 -1.595698 -0.004349 18 1 0 4.694091 -1.595708 -0.359236 19 1 0 3.512604 -1.595971 1.083915 20 6 0 0.646730 -0.877425 1.114095 21 6 0 0.646377 -2.314309 1.113764 22 1 0 1.167486 -0.356146 1.912343 23 1 0 1.166915 -2.836195 1.911764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.740582 0.000000 3 C 2.229972 2.955830 0.000000 4 H 2.322763 3.645405 1.070661 0.000000 5 C 2.955374 2.230639 1.372453 2.257893 0.000000 6 H 3.644866 2.322969 2.257934 2.879427 1.070644 7 H 3.817854 1.089956 3.675028 4.432676 2.607923 8 H 1.089964 3.817894 2.607172 2.362004 3.674513 9 C 2.549532 1.508213 3.119357 3.371409 2.759518 10 H 3.321491 2.168547 3.276985 3.420664 2.751181 11 H 3.275151 2.122184 4.207825 4.421408 3.819789 12 C 1.508230 2.549522 2.759240 2.631781 3.119291 13 H 2.168573 3.321617 2.751053 2.247235 3.276997 14 H 2.122185 3.274986 3.819422 3.606971 4.207756 15 O 3.802961 2.842660 2.277971 3.312658 1.411121 16 O 2.842119 3.803550 1.411154 2.065135 2.277963 17 C 3.711010 3.711594 2.300320 3.252804 2.300303 18 H 4.705253 4.705837 3.041961 3.864161 3.041908 19 H 3.738912 3.739422 2.968376 3.922067 2.968391 20 C 1.363728 2.407826 2.713910 3.249618 3.055737 21 C 2.407823 1.363704 3.055899 3.833843 2.714153 22 H 2.143906 3.375367 3.338430 3.873442 3.814305 23 H 3.375359 2.143889 3.814540 4.705971 3.338715 6 7 8 9 10 6 H 0.000000 7 H 2.362355 0.000000 8 H 4.432158 4.885148 0.000000 9 C 2.631788 2.205243 3.520652 0.000000 10 H 2.247187 2.488881 4.180638 1.106037 0.000000 11 H 3.607055 2.589071 4.218455 1.112126 1.762399 12 C 3.371206 3.520634 2.205261 1.541773 2.187336 13 H 3.420601 4.180732 2.488924 2.187333 2.309754 14 H 4.421259 4.218331 2.589061 2.176551 2.889758 15 O 2.065130 2.951523 4.482031 3.865659 3.981945 16 O 3.312704 4.482706 2.950748 4.305313 4.608434 17 C 3.252831 4.102191 4.101433 4.653128 4.948122 18 H 3.864229 4.978938 4.978157 5.618215 5.785406 19 H 3.922035 4.163777 4.163098 4.849427 5.350174 20 C 3.833477 3.404593 2.138202 2.915267 3.840719 21 C 3.249474 2.138193 3.404601 2.506671 3.381177 22 H 4.705570 4.281546 2.493235 4.000058 4.919944 23 H 3.873339 2.493239 4.281546 3.489527 4.298573 11 12 13 14 15 11 H 0.000000 12 C 2.176550 0.000000 13 H 2.889611 1.106035 0.000000 14 H 2.270469 1.112125 1.762399 0.000000 15 O 4.818025 4.305141 4.608377 5.338609 0.000000 16 O 5.338832 3.865482 3.981886 4.817684 2.330007 17 C 5.629715 4.652942 4.948058 5.629395 1.454499 18 H 6.626599 5.618029 5.785341 6.626285 2.077459 19 H 5.700337 4.849253 5.350118 5.699987 2.083033 20 C 3.509645 2.506652 3.381240 3.008977 3.438387 21 C 3.009161 2.915239 3.840796 3.509443 2.911383 22 H 4.544649 3.489497 4.298627 3.875717 3.899205 23 H 3.875931 4.000034 4.920029 4.544440 3.070473 16 17 18 19 20 16 O 0.000000 17 C 1.454487 0.000000 18 H 2.077445 1.097186 0.000000 19 H 2.083041 1.097656 1.865100 0.000000 20 C 2.911253 3.289658 4.366665 2.954734 0.000000 21 C 3.438741 3.289942 4.366933 2.955022 1.436884 22 H 3.070236 3.376733 4.374189 2.779035 1.086333 23 H 3.899669 3.377172 4.374611 2.779523 2.177992 21 22 23 21 C 0.000000 22 H 2.178000 0.000000 23 H 1.086337 2.480049 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 -1.030351 1.370220 0.324078 2 6 0 -1.031125 -1.370362 0.323531 3 6 0 0.646731 0.686459 -0.976938 4 1 0 0.239813 1.440118 -1.619379 5 6 0 0.646689 -0.685994 -0.977365 6 1 0 0.239419 -1.439309 -1.619958 7 1 0 -0.875544 -2.442639 0.205119 8 1 0 -0.874360 2.442509 0.206242 9 6 0 -2.082246 -0.770490 -0.576472 10 1 0 -1.989588 -1.154225 -1.609661 11 1 0 -3.069698 -1.134721 -0.217170 12 6 0 -2.081914 0.771283 -0.576059 13 1 0 -1.989305 1.155529 -1.609060 14 1 0 -3.069132 1.135748 -0.216353 15 8 0 1.748192 -1.165059 -0.236791 16 8 0 1.748423 1.164948 -0.236209 17 6 0 2.418327 -0.000253 0.319729 18 1 0 3.456533 -0.000263 -0.035158 19 1 0 2.275046 -0.000526 1.407993 20 6 0 -0.590828 0.718020 1.438173 21 6 0 -0.591181 -0.718864 1.437842 22 1 0 -0.070072 1.239299 2.236421 23 1 0 -0.070643 -1.240750 2.235842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475738 1.0743430 0.9852155 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.947081543262 2.589340401274 0.612418850057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.948543572313 -2.589609023617 0.611385169862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.222144293561 1.297219749704 -1.846145084446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 0.453180544802 2.721428765384 -3.060182630983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 1.222065235040 -1.296340550563 -1.846951997504 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.452436643040 -2.719899684342 -3.061276782414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.654537848653 -4.615918857070 0.387618919015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.652301516249 4.615672981811 0.389741081462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.934874530323 -1.456015466232 -1.089374018913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.759776199633 -2.181169502907 -3.041818272423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.800888297429 -2.144312528360 -0.410391639915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.934247489464 1.457513262921 -1.088593562020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.759241928808 2.183632991494 -3.040682547017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.799819225236 2.146252074974 -0.408847733665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 33 - 36 3.303604347791 -2.201641951633 -0.447469956369 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 3.304040348283 2.201433166125 -0.446370135759 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.569975706775 -0.000477462338 0.604200431105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 6.531900716296 -0.000496125114 -0.066438807016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 4.299213856790 -0.000993389933 2.660721351384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -1.116503296855 1.356861116675 2.717753286074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -1.117170045652 -1.358456128130 2.717127786724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.132417192531 2.341935783115 4.226223392198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -0.133495666021 -2.344677623151 4.225129240767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7285317549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.108679784145E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.38D-04 Max=7.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.36D-04 Max=1.89D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.73D-05 Max=4.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=9.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.71D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.76D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=8.02D-08 Max=6.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.08D-08 Max=7.99D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.14D-09 Max=8.31D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16814 -1.08689 -1.05821 -0.96585 -0.95423 Alpha occ. eigenvalues -- -0.95007 -0.87121 -0.80349 -0.79203 -0.76349 Alpha occ. eigenvalues -- -0.65939 -0.63347 -0.62327 -0.59961 -0.58271 Alpha occ. eigenvalues -- -0.56860 -0.55615 -0.53118 -0.50741 -0.49851 Alpha occ. eigenvalues -- -0.49195 -0.48444 -0.46331 -0.46265 -0.44465 Alpha occ. eigenvalues -- -0.43111 -0.42312 -0.39104 -0.31295 -0.30140 Alpha virt. eigenvalues -- 0.01831 0.02670 0.06090 0.08282 0.08615 Alpha virt. eigenvalues -- 0.11162 0.14355 0.14856 0.16301 0.17201 Alpha virt. eigenvalues -- 0.17260 0.18244 0.18420 0.18886 0.19152 Alpha virt. eigenvalues -- 0.20563 0.20857 0.20947 0.21251 0.21743 Alpha virt. eigenvalues -- 0.22064 0.22657 0.23066 0.23481 0.24101 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16814 -1.08689 -1.05821 -0.96585 -0.95423 1 1 C 1S 0.07441 0.34668 0.04733 -0.08354 -0.03789 2 1PX 0.01821 -0.02746 0.01417 -0.03005 -0.13263 3 1PY -0.02642 -0.10767 0.00171 0.03811 0.01774 4 1PZ -0.00081 0.01284 -0.00343 -0.13043 -0.13737 5 2 C 1S 0.07437 0.34664 -0.04741 -0.08414 -0.03678 6 1PX 0.01820 -0.02740 -0.01414 -0.03009 -0.13266 7 1PY 0.02641 0.10768 0.00167 -0.03802 -0.01765 8 1PZ -0.00079 0.01289 0.00342 -0.13046 -0.13736 9 3 C 1S 0.30313 0.08046 0.15877 0.37982 -0.21735 10 1PX 0.13563 -0.09440 0.11772 -0.01224 0.00506 11 1PY -0.07475 -0.01671 0.11656 -0.08927 0.05483 12 1PZ 0.10007 -0.00686 0.07936 -0.05639 -0.00002 13 4 H 1S 0.07418 0.06053 0.06810 0.16728 -0.07517 14 5 C 1S 0.30314 0.08037 -0.15876 0.37973 -0.21718 15 1PX 0.13565 -0.09441 -0.11767 -0.01219 0.00495 16 1PY 0.07467 0.01678 0.11664 0.08937 -0.05496 17 1PZ 0.10014 -0.00689 -0.07931 -0.05632 -0.00005 18 6 H 1S 0.07417 0.06050 -0.06811 0.16718 -0.07499 19 7 H 1S 0.02631 0.11150 -0.02606 -0.01341 -0.01140 20 8 H 1S 0.02633 0.11153 0.02605 -0.01313 -0.01193 21 9 C 1S 0.05076 0.35974 -0.01757 0.11289 0.38079 22 1PX 0.01883 0.06030 -0.00823 -0.00656 -0.05509 23 1PY 0.00766 0.05493 0.01092 0.01921 0.07220 24 1PZ 0.00908 0.05415 -0.00332 -0.05315 -0.03915 25 10 H 1S 0.02118 0.13752 -0.01002 0.07878 0.17432 26 11 H 1S 0.01637 0.13884 -0.00674 0.04199 0.17801 27 12 C 1S 0.05077 0.35977 0.01746 0.11319 0.38019 28 1PX 0.01884 0.06029 0.00823 -0.00648 -0.05528 29 1PY -0.00767 -0.05497 0.01094 -0.01900 -0.07251 30 1PZ 0.00908 0.05412 0.00331 -0.05309 -0.03932 31 13 H 1S 0.02119 0.13753 0.00997 0.07892 0.17404 32 14 H 1S 0.01637 0.13885 0.00669 0.04212 0.17773 33 15 O 1S 0.46781 -0.14269 -0.62329 -0.07177 0.07333 34 1PX -0.06333 -0.03367 0.05933 -0.17540 0.13140 35 1PY 0.21154 -0.05142 -0.08853 -0.04903 0.04115 36 1PZ -0.02966 -0.00901 0.03095 -0.14794 0.08337 37 16 O 1S 0.46775 -0.14252 0.62335 -0.07188 0.07357 38 1PX -0.06337 -0.03370 -0.05934 -0.17545 0.13151 39 1PY -0.21150 0.05141 -0.08855 0.04917 -0.04127 40 1PZ -0.02975 -0.00900 -0.03097 -0.14793 0.08339 41 17 C 1S 0.32506 -0.12103 0.00005 -0.35575 0.25149 42 1PX -0.15302 0.02470 0.00001 -0.02583 0.02581 43 1PY 0.00004 0.00002 0.24739 -0.00003 0.00008 44 1PZ -0.11671 0.03607 0.00005 -0.03112 -0.00364 45 18 H 1S 0.09825 -0.04709 0.00002 -0.16330 0.12294 46 19 H 1S 0.10451 -0.03336 0.00002 -0.17506 0.10022 47 20 C 1S 0.07496 0.31597 0.02394 -0.30432 -0.30289 48 1PX 0.00622 -0.04659 0.00236 0.00104 -0.03147 49 1PY -0.01329 -0.04855 0.01688 0.06342 0.06166 50 1PZ -0.03167 -0.10797 -0.01329 -0.00079 0.00155 51 21 C 1S 0.07494 0.31597 -0.02402 -0.30463 -0.30233 52 1PX 0.00622 -0.04657 -0.00233 0.00106 -0.03158 53 1PY 0.01331 0.04863 0.01686 -0.06322 -0.06203 54 1PZ -0.03165 -0.10793 0.01332 -0.00069 0.00128 55 22 H 1S 0.02516 0.09027 0.01160 -0.12737 -0.13043 56 23 H 1S 0.02515 0.09026 -0.01162 -0.12749 -0.13020 6 7 8 9 10 O O O O O Eigenvalues -- -0.95007 -0.87121 -0.80349 -0.79203 -0.76349 1 1 C 1S -0.45326 -0.02482 0.09412 -0.02602 0.35977 2 1PX 0.01389 0.02437 0.02216 -0.18684 0.01281 3 1PY -0.01227 -0.00288 -0.01040 0.00491 0.14141 4 1PZ -0.02328 -0.02355 0.14824 -0.20922 -0.03505 5 2 C 1S 0.45327 -0.02475 -0.09433 0.02587 0.35974 6 1PX -0.01360 0.02436 -0.02222 0.18681 0.01281 7 1PY -0.01225 0.00286 -0.01020 0.00479 -0.14140 8 1PZ 0.02344 -0.02352 -0.14819 0.20927 -0.03513 9 3 C 1S -0.07303 0.23439 -0.32196 -0.13480 -0.03227 10 1PX 0.04739 -0.12753 -0.01071 -0.01633 -0.05475 11 1PY -0.05493 -0.21650 -0.22824 -0.09489 0.07387 12 1PZ -0.00045 -0.09933 0.03604 -0.00822 0.01946 13 4 H 1S -0.07472 0.08927 -0.25131 -0.08279 0.02862 14 5 C 1S 0.07403 0.23438 0.32201 0.13483 -0.03204 15 1PX -0.04735 -0.12751 0.01066 0.01632 -0.05470 16 1PY -0.05467 0.21658 -0.22819 -0.09487 -0.07404 17 1PZ 0.00032 -0.09920 -0.03613 0.00812 0.01938 18 6 H 1S 0.07511 0.08927 0.25131 0.08281 0.02880 19 7 H 1S 0.21379 -0.01057 -0.02480 0.01251 0.25153 20 8 H 1S -0.21378 -0.01061 0.02462 -0.01262 0.25153 21 9 C 1S 0.24237 -0.04939 0.07596 -0.34799 -0.14253 22 1PX 0.06214 0.02623 0.00113 0.02775 0.16097 23 1PY -0.14410 -0.00669 -0.04026 0.18905 -0.15598 24 1PZ 0.05428 -0.01803 -0.03905 0.02471 0.11565 25 10 H 1S 0.11424 -0.00649 0.06957 -0.20389 -0.08836 26 11 H 1S 0.11330 -0.03661 0.03325 -0.19882 -0.09641 27 12 C 1S -0.24310 -0.04944 -0.07587 0.34805 -0.14247 28 1PX -0.06209 0.02623 -0.00123 -0.02774 0.16103 29 1PY -0.14390 0.00667 -0.04038 0.18900 0.15588 30 1PZ -0.05431 -0.01804 0.03899 -0.02465 0.11573 31 13 H 1S -0.11455 -0.00651 -0.06953 0.20393 -0.08834 32 14 H 1S -0.11366 -0.03664 -0.03319 0.19886 -0.09635 33 15 O 1S -0.09231 -0.36921 -0.11057 -0.05826 0.03051 34 1PX -0.05002 0.10867 -0.27701 -0.14562 0.01689 35 1PY -0.02129 0.16954 -0.05856 -0.02813 -0.03195 36 1PZ -0.02172 0.08498 -0.21764 -0.09400 0.02904 37 16 O 1S 0.09212 -0.36925 0.11051 0.05826 0.03057 38 1PX 0.04946 0.10864 0.27698 0.14565 0.01713 39 1PY -0.02115 -0.16959 -0.05874 -0.02822 0.03188 40 1PZ 0.02128 0.08488 0.21759 0.09395 0.02927 41 17 C 1S -0.00056 0.45804 0.00000 0.00000 0.04541 42 1PX -0.00005 0.10030 0.00002 0.00002 0.02860 43 1PY 0.06455 -0.00005 0.26057 0.12904 0.00011 44 1PZ -0.00002 0.08098 0.00007 0.00001 0.01344 45 18 H 1S -0.00027 0.24302 0.00000 0.00001 0.03507 46 19 H 1S -0.00026 0.24106 0.00001 -0.00001 0.01903 47 20 C 1S -0.23760 -0.03125 0.18226 -0.23822 -0.20870 48 1PX 0.03695 0.01965 -0.01234 -0.02622 -0.08597 49 1PY -0.16447 -0.00136 0.11872 -0.15375 0.22644 50 1PZ 0.09814 -0.00066 -0.01315 0.01251 -0.21148 51 21 C 1S 0.23799 -0.03120 -0.18212 0.23829 -0.20870 52 1PX -0.03697 0.01964 0.01244 0.02614 -0.08607 53 1PY -0.16433 0.00132 0.11885 -0.15368 -0.22631 54 1PZ -0.09823 -0.00067 0.01330 -0.01251 -0.21158 55 22 H 1S -0.10343 -0.00830 0.10703 -0.15150 -0.14777 56 23 H 1S 0.10360 -0.00828 -0.10695 0.15154 -0.14777 11 12 13 14 15 O O O O O Eigenvalues -- -0.65939 -0.63347 -0.62327 -0.59961 -0.58271 1 1 C 1S 0.03207 -0.01240 -0.05103 0.21685 -0.01535 2 1PX -0.06404 -0.07652 0.03121 0.03802 -0.05613 3 1PY -0.13525 -0.19370 -0.24907 0.17659 -0.00247 4 1PZ 0.05769 0.03518 -0.06511 -0.13811 0.11199 5 2 C 1S 0.03212 -0.01240 -0.05113 -0.21683 -0.01540 6 1PX -0.06396 -0.07641 0.03129 -0.03792 -0.05620 7 1PY 0.13518 0.19373 0.24917 0.17651 0.00260 8 1PZ 0.05770 0.03522 -0.06488 0.13817 0.11204 9 3 C 1S -0.06606 0.02472 0.02379 0.03969 0.04691 10 1PX 0.12932 0.00610 -0.16603 -0.11365 0.17399 11 1PY -0.26423 0.03100 0.08095 0.03069 0.15781 12 1PZ 0.18385 -0.19624 0.07124 -0.06223 0.05083 13 4 H 1S -0.26147 0.08751 0.06165 0.10037 0.01983 14 5 C 1S -0.06607 0.02472 0.02377 -0.03976 0.04691 15 1PX 0.12935 0.00608 -0.16607 0.11368 0.17397 16 1PY 0.26412 -0.03088 -0.08098 0.03071 -0.15785 17 1PZ 0.18397 -0.19624 0.07117 0.06234 0.05077 18 6 H 1S -0.26147 0.08747 0.06169 -0.10049 0.01979 19 7 H 1S -0.08598 -0.13861 -0.17527 -0.24321 -0.02171 20 8 H 1S -0.08606 -0.13861 -0.17515 0.24324 -0.02155 21 9 C 1S 0.00647 -0.01609 -0.00647 0.17604 0.00382 22 1PX -0.00619 0.06865 0.17310 -0.17753 -0.25304 23 1PY 0.05830 0.07779 0.13427 -0.06635 0.01578 24 1PZ 0.16592 0.13685 0.02000 -0.07957 0.24596 25 10 H 1S -0.12226 -0.10352 -0.03598 0.13726 -0.17747 26 11 H 1S 0.02684 -0.03729 -0.13132 0.18549 0.20683 27 12 C 1S 0.00654 -0.01611 -0.00655 -0.17603 0.00375 28 1PX -0.00625 0.06862 0.17311 0.17755 -0.25299 29 1PY -0.05836 -0.07790 -0.13438 -0.06646 -0.01582 30 1PZ 0.16588 0.13682 0.01995 0.07942 0.24596 31 13 H 1S -0.12222 -0.10354 -0.03606 -0.13721 -0.17748 32 14 H 1S 0.02692 -0.03728 -0.13139 -0.18552 0.20678 33 15 O 1S -0.15310 0.08023 0.09074 0.02341 -0.07640 34 1PX -0.05430 0.23553 -0.11626 -0.13595 -0.25971 35 1PY 0.27322 -0.08605 -0.15723 -0.03732 -0.08760 36 1PZ 0.01481 -0.20424 0.21308 -0.11491 -0.15067 37 16 O 1S -0.15310 0.08024 0.09073 -0.02350 -0.07639 38 1PX -0.05438 0.23551 -0.11623 0.13604 -0.25970 39 1PY -0.27320 0.08612 0.15713 -0.03760 0.08774 40 1PZ 0.01464 -0.20426 0.21313 0.11481 -0.15058 41 17 C 1S -0.09783 0.00896 0.02760 -0.00002 0.12730 42 1PX -0.23186 0.32005 -0.11058 0.00002 0.20279 43 1PY 0.00004 0.00002 -0.00008 0.15745 -0.00009 44 1PZ -0.14047 -0.31030 0.35243 -0.00014 0.28897 45 18 H 1S -0.16719 0.26738 -0.12502 0.00003 0.14181 46 19 H 1S -0.13301 -0.22515 0.24865 -0.00014 0.24904 47 20 C 1S -0.05170 0.00810 -0.04459 -0.22002 -0.01572 48 1PX -0.11282 -0.15268 -0.03403 -0.05431 -0.07245 49 1PY -0.02565 -0.12408 -0.16311 -0.11553 0.04983 50 1PZ -0.15678 -0.12368 -0.18065 -0.14312 -0.02265 51 21 C 1S -0.05175 0.00805 -0.04445 0.22004 -0.01562 52 1PX -0.11282 -0.15261 -0.03395 0.05428 -0.07248 53 1PY 0.02580 0.12424 0.16313 -0.11563 -0.04983 54 1PZ -0.15677 -0.12363 -0.18052 0.14310 -0.02264 55 22 H 1S -0.14094 -0.14418 -0.16534 -0.23451 -0.02373 56 23 H 1S -0.14098 -0.14422 -0.16522 0.23454 -0.02366 16 17 18 19 20 O O O O O Eigenvalues -- -0.56860 -0.55615 -0.53118 -0.50741 -0.49851 1 1 C 1S -0.12023 -0.01200 -0.01990 -0.07294 -0.01805 2 1PX 0.06313 -0.08914 0.26726 0.10027 0.03505 3 1PY -0.05492 0.03978 -0.03038 0.41823 -0.00834 4 1PZ -0.00020 0.06044 0.30706 -0.10003 0.08828 5 2 C 1S 0.12022 -0.01203 -0.01988 0.07293 -0.01814 6 1PX -0.06319 -0.08919 0.26723 -0.10007 0.03524 7 1PY -0.05484 -0.03972 0.03009 0.41825 0.00774 8 1PZ 0.00005 0.06045 0.30711 0.10033 0.08812 9 3 C 1S 0.17686 0.06768 0.01769 -0.06151 -0.04572 10 1PX -0.20760 -0.18527 -0.05658 0.00855 0.02810 11 1PY 0.11619 -0.15709 -0.05917 -0.01990 0.35945 12 1PZ -0.20923 -0.20433 0.00601 0.02103 -0.17357 13 4 H 1S 0.30048 0.07955 -0.01277 -0.03815 0.23419 14 5 C 1S -0.17686 0.06766 0.01763 0.06143 -0.04583 15 1PX 0.20767 -0.18524 -0.05654 -0.00854 0.02802 16 1PY 0.11601 0.15724 0.05920 -0.02042 -0.35933 17 1PZ 0.20930 -0.20417 0.00605 -0.02130 -0.17371 18 6 H 1S -0.30050 0.07947 -0.01282 0.03849 0.23411 19 7 H 1S 0.08842 0.00710 -0.03179 -0.28911 -0.01317 20 8 H 1S -0.08846 0.00716 -0.03181 0.28908 -0.01355 21 9 C 1S -0.03216 -0.01792 -0.00821 0.03533 -0.04301 22 1PX 0.02561 -0.20895 -0.20438 0.07139 -0.11214 23 1PY 0.00548 -0.04647 0.25541 0.01410 -0.10196 24 1PZ 0.11490 0.24293 -0.21746 0.20908 -0.08490 25 10 H 1S -0.10334 -0.16519 0.06825 -0.12556 0.06793 26 11 H 1S -0.00773 0.18996 0.01667 0.01697 0.05541 27 12 C 1S 0.03216 -0.01797 -0.00821 -0.03537 -0.04297 28 1PX -0.02552 -0.20885 -0.20449 -0.07144 -0.11204 29 1PY 0.00556 0.04641 -0.25521 0.01424 0.10204 30 1PZ -0.11487 0.24297 -0.21763 -0.20917 -0.08451 31 13 H 1S 0.10333 -0.16520 0.06830 0.12564 0.06773 32 14 H 1S 0.00766 0.18991 0.01663 -0.01701 0.05545 33 15 O 1S 0.07759 0.14494 0.03843 -0.04040 -0.11537 34 1PX -0.26687 0.22152 0.04520 0.02973 0.01235 35 1PY -0.11609 -0.09161 -0.06192 0.11060 0.27830 36 1PZ -0.18099 0.23811 0.04420 -0.01680 -0.01982 37 16 O 1S -0.07761 0.14491 0.03837 0.04020 -0.11547 38 1PX 0.26678 0.22166 0.04523 -0.02966 0.01231 39 1PY -0.11619 0.09140 0.06179 0.11011 -0.27858 40 1PZ 0.18090 0.23813 0.04430 0.01686 -0.01998 41 17 C 1S 0.00001 -0.09134 -0.01725 0.00004 0.06557 42 1PX 0.00005 -0.23768 0.05607 -0.00031 -0.35226 43 1PY 0.33091 0.00006 0.00006 -0.07678 0.00014 44 1PZ 0.00015 0.05574 -0.03198 -0.00014 -0.09259 45 18 H 1S 0.00000 -0.22604 0.03925 -0.00017 -0.20569 46 19 H 1S 0.00005 0.00993 -0.04169 -0.00004 -0.00561 47 20 C 1S 0.09511 -0.00344 -0.00330 -0.02662 0.03316 48 1PX 0.07385 -0.04888 -0.01625 0.16456 -0.09958 49 1PY 0.04923 0.05196 0.30076 0.02403 -0.10690 50 1PZ 0.09461 0.07221 -0.24525 0.24957 -0.12203 51 21 C 1S -0.09510 -0.00341 -0.00333 0.02665 0.03311 52 1PX -0.07382 -0.04891 -0.01646 -0.16472 -0.09930 53 1PY 0.04945 -0.05198 -0.30063 0.02427 0.10698 54 1PZ -0.09456 0.07221 -0.24542 -0.24962 -0.12166 55 22 H 1S 0.13796 0.03752 -0.03707 0.18697 -0.12426 56 23 H 1S -0.13798 0.03754 -0.03713 -0.18706 -0.12402 21 22 23 24 25 O O O O O Eigenvalues -- -0.49195 -0.48444 -0.46331 -0.46265 -0.44465 1 1 C 1S -0.00948 0.00703 0.01280 0.02141 -0.03528 2 1PX 0.03056 -0.02964 0.13267 -0.16535 -0.00655 3 1PY 0.03756 -0.06473 -0.16133 -0.03040 0.07556 4 1PZ 0.03351 0.01846 -0.07920 0.14705 0.06607 5 2 C 1S -0.00946 -0.00702 -0.01318 0.02114 0.03525 6 1PX 0.03049 0.02958 -0.12966 -0.16760 0.00679 7 1PY -0.03747 -0.06472 -0.16184 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C -0.004292 6 H 0.182397 7 H 0.133615 8 H 0.133614 9 C -0.262016 10 H 0.129056 11 H 0.142730 12 C -0.262043 13 H 0.129056 14 H 0.142733 15 O -0.419905 16 O -0.419952 17 C 0.212309 18 H 0.127203 19 H 0.126384 20 C -0.169683 21 C -0.169586 22 H 0.143179 23 H 0.143173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025614 2 C 0.025512 3 C 0.178131 5 C 0.178105 9 C 0.009770 12 C 0.009746 15 O -0.419905 16 O -0.419952 17 C 0.465896 20 C -0.026504 21 C -0.026413 APT charges: 1 1 C -0.108000 2 C -0.108103 3 C -0.004259 4 H 0.182390 5 C -0.004292 6 H 0.182397 7 H 0.133615 8 H 0.133614 9 C -0.262016 10 H 0.129056 11 H 0.142730 12 C -0.262043 13 H 0.129056 14 H 0.142733 15 O -0.419905 16 O -0.419952 17 C 0.212309 18 H 0.127203 19 H 0.126384 20 C -0.169683 21 C -0.169586 22 H 0.143179 23 H 0.143173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025614 2 C 0.025512 3 C 0.178131 5 C 0.178105 9 C 0.009770 12 C 0.009746 15 O -0.419905 16 O -0.419952 17 C 0.465896 20 C -0.026504 21 C -0.026413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1275 Y= 0.0004 Z= -0.8166 Tot= 1.3921 N-N= 3.817285317549D+02 E-N=-6.871835084585D+02 KE=-3.753425647611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168138 -1.025522 2 O -1.086894 -1.118892 3 O -1.058210 -0.868279 4 O -0.965848 -0.960960 5 O -0.954232 -0.977756 6 O -0.950073 -0.988056 7 O -0.871208 -0.802527 8 O -0.803488 -0.751856 9 O -0.792035 -0.805246 10 O -0.763486 -0.793956 11 O -0.659386 -0.634668 12 O -0.633473 -0.604719 13 O -0.623265 -0.606938 14 O -0.599607 -0.641406 15 O -0.582706 -0.547631 16 O -0.568597 -0.540968 17 O -0.556153 -0.510916 18 O -0.531181 -0.500924 19 O -0.507413 -0.531889 20 O -0.498507 -0.471915 21 O -0.491946 -0.501407 22 O -0.484444 -0.335965 23 O -0.463309 -0.419029 24 O -0.462649 -0.472702 25 O -0.444648 -0.395455 26 O -0.431107 -0.452086 27 O -0.423118 -0.446299 28 O -0.391042 -0.394639 29 O -0.312955 -0.375552 30 O -0.301400 -0.288970 31 V 0.018314 -0.304660 32 V 0.026695 -0.277198 33 V 0.060899 -0.189570 34 V 0.082823 -0.150263 35 V 0.086153 -0.259893 36 V 0.111616 -0.134216 37 V 0.143550 -0.214717 38 V 0.148564 -0.228514 39 V 0.163012 -0.116778 40 V 0.172007 -0.220807 41 V 0.172604 -0.204544 42 V 0.182436 -0.201362 43 V 0.184204 -0.270880 44 V 0.188865 -0.272311 45 V 0.191517 -0.245314 46 V 0.205629 -0.224656 47 V 0.208566 -0.235800 48 V 0.209467 -0.253342 49 V 0.212515 -0.249710 50 V 0.217427 -0.270317 51 V 0.220643 -0.266582 52 V 0.226570 -0.261980 53 V 0.230662 -0.256213 54 V 0.234814 -0.242327 55 V 0.241010 -0.242596 56 V 0.241735 -0.213817 Total kinetic energy from orbitals=-3.753425647611D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.829 0.001 81.157 10.334 0.008 63.210 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 -0.016329722 0.006627939 0.012685663 2 6 -0.016311405 -0.006624902 0.012662356 3 6 0.016369240 -0.006656215 -0.012648315 4 1 -0.000001281 -0.000004099 0.000012445 5 6 0.016350303 0.006651513 -0.012626089 6 1 -0.000001611 0.000003884 0.000012688 7 1 -0.000007693 -0.000005525 0.000000498 8 1 -0.000007323 0.000005804 0.000000338 9 6 0.000001616 0.000025005 -0.000008294 10 1 -0.000004700 0.000008349 0.000008832 11 1 0.000007420 0.000008727 -0.000003603 12 6 0.000001706 -0.000025009 -0.000008640 13 1 -0.000004768 -0.000008328 0.000008859 14 1 0.000007381 -0.000008763 -0.000003458 15 8 -0.000013244 0.000012962 -0.000043120 16 8 -0.000012980 -0.000012305 -0.000042644 17 6 -0.000000955 0.000000019 -0.000015976 18 1 -0.000004684 -0.000000021 0.000004204 19 1 -0.000009367 -0.000000039 0.000016737 20 6 -0.000010864 0.000039635 0.000001356 21 6 -0.000009909 -0.000038581 0.000002793 22 1 -0.000003549 -0.000008437 -0.000008237 23 1 -0.000003610 0.000008388 -0.000008392 ------------------------------------------------------------------- Cartesian Forces: Max 0.016369240 RMS 0.005226803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020887966 RMS 0.002011405 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 --- -0.01546 0.00080 0.00254 0.00455 0.00506 Eigenvalues --- 0.00633 0.00865 0.00935 0.01104 0.01408 Eigenvalues --- 0.01472 0.01686 0.01788 0.02203 0.02303 Eigenvalues --- 0.02429 0.02518 0.02703 0.02932 0.03075 Eigenvalues --- 0.03440 0.04026 0.04418 0.04813 0.05096 Eigenvalues --- 0.05242 0.05592 0.05747 0.06794 0.06911 Eigenvalues --- 0.07162 0.07818 0.08523 0.08901 0.09920 Eigenvalues --- 0.10212 0.10394 0.10485 0.12734 0.19069 Eigenvalues --- 0.21294 0.22225 0.22806 0.23887 0.24092 Eigenvalues --- 0.24681 0.25113 0.25173 0.26303 0.26738 Eigenvalues --- 0.26878 0.27502 0.28126 0.28636 0.30774 Eigenvalues --- 0.32273 0.32423 0.35560 0.36972 0.42134 Eigenvalues --- 0.54639 0.54886 0.61963 Eigenvectors required to have negative eigenvalues: R6 R1 D64 D62 D58 1 -0.52480 -0.43473 0.20906 -0.19750 0.18358 R2 D60 D74 D67 D51 1 -0.15571 -0.15436 -0.15184 0.14195 -0.14023 RFO step: Lambda0=1.449869697D-02 Lambda=-5.31548896D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.02724164 RMS(Int)= 0.00158752 Iteration 2 RMS(Cart)= 0.00132310 RMS(Int)= 0.00088931 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00088931 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21404 0.01264 0.00000 -0.15617 -0.15783 4.05621 R2 4.38939 0.00505 0.00000 0.00233 0.00238 4.39177 R3 2.05973 -0.00097 0.00000 -0.00139 -0.00152 2.05821 R4 2.85014 -0.00050 0.00000 0.00420 0.00374 2.85389 R5 2.57707 0.00063 0.00000 0.02491 0.02494 2.60201 R6 4.21530 0.02089 0.00000 -0.13539 -0.13536 4.07994 R7 2.05972 0.00000 0.00000 -0.00064 -0.00064 2.05908 R8 2.85011 0.00036 0.00000 0.00372 0.00383 2.85394 R9 2.57703 0.00047 0.00000 0.02460 0.02504 2.60207 R10 2.02326 -0.00021 0.00000 0.00107 0.00163 2.02489 R11 2.59356 -0.00155 0.00000 0.02619 0.02606 2.61962 R12 2.66670 0.00018 0.00000 0.00191 0.00221 2.66890 R13 4.46354 0.00263 0.00000 -0.00386 -0.00346 4.46009 R14 4.24666 0.00149 0.00000 0.08020 0.08099 4.32764 R15 2.02322 -0.00001 0.00000 0.00379 0.00379 2.02701 R16 2.66663 0.00000 0.00000 0.00065 0.00094 2.66757 R17 2.09011 -0.00001 0.00000 -0.00123 -0.00123 2.08888 R18 2.10161 -0.00001 0.00000 -0.00128 -0.00128 2.10034 R19 2.91353 0.00068 0.00000 0.00219 0.00269 2.91622 R20 2.09010 0.00043 0.00000 -0.00055 -0.00060 2.08950 R21 2.10161 -0.00001 0.00000 -0.00162 -0.00162 2.09999 R22 2.74861 -0.00035 0.00000 -0.00203 -0.00274 2.74587 R23 2.74858 -0.00028 0.00000 -0.00218 -0.00288 2.74570 R24 2.07338 -0.00001 0.00000 -0.00007 -0.00007 2.07331 R25 2.07427 0.00002 0.00000 0.00046 0.00046 2.07473 R26 2.71532 0.00121 0.00000 -0.02959 -0.02910 2.68622 R27 2.05287 -0.00001 0.00000 -0.00058 -0.00058 2.05229 R28 2.05288 -0.00001 0.00000 -0.00069 -0.00069 2.05219 A1 1.70212 -0.00150 0.00000 -0.00232 -0.00303 1.69909 A2 1.62521 -0.00026 0.00000 0.02736 0.02761 1.65283 A3 1.65851 0.00090 0.00000 0.04970 0.05091 1.70942 A4 1.46445 0.00012 0.00000 0.02208 0.02237 1.48682 A5 2.11963 0.00007 0.00000 0.05648 0.05657 2.17620 A6 2.01079 0.00032 0.00000 0.00397 0.00328 2.01407 A7 2.10911 0.00045 0.00000 -0.00661 -0.00705 2.10206 A8 2.12041 -0.00053 0.00000 -0.02122 -0.02350 2.09691 A9 1.70228 -0.00019 0.00000 0.00331 0.00303 1.70531 A10 1.62499 -0.00066 0.00000 0.02802 0.02849 1.65348 A11 1.65822 0.00067 0.00000 0.04948 0.05036 1.70858 A12 2.01079 0.00021 0.00000 0.00455 0.00410 2.01489 A13 2.10914 0.00036 0.00000 -0.00800 -0.00896 2.10018 A14 2.12049 -0.00054 0.00000 -0.02222 -0.02486 2.09563 A15 1.88261 0.00162 0.00000 0.00720 0.00727 1.88987 A16 1.74866 0.00059 0.00000 0.02280 0.02267 1.77132 A17 2.35142 0.00065 0.00000 -0.02650 -0.03001 2.32141 A18 1.95304 0.00014 0.00000 -0.00693 -0.01004 1.94300 A19 1.91693 -0.00034 0.00000 -0.00716 -0.00762 1.90931 A20 0.98834 -0.00113 0.00000 -0.00932 -0.00962 0.97872 A21 1.58503 0.00331 0.00000 -0.07849 -0.07890 1.50613 A22 1.85991 0.00228 0.00000 -0.05502 -0.05598 1.80393 A23 1.13987 -0.00117 0.00000 -0.00735 -0.00810 1.13178 A24 1.88246 -0.00309 0.00000 -0.00335 -0.00407 1.87839 A25 1.41824 0.00118 0.00000 0.10440 0.10684 1.52508 A26 1.74864 0.00155 0.00000 0.02232 0.02261 1.77125 A27 2.35154 0.00012 0.00000 -0.03627 -0.04049 2.31105 A28 1.91697 0.00050 0.00000 -0.00469 -0.00517 1.91181 A29 1.95309 -0.00033 0.00000 -0.00782 -0.01308 1.94001 A30 1.94019 -0.00023 0.00000 0.00170 0.00192 1.94211 A31 1.87104 0.00006 0.00000 0.00323 0.00372 1.87476 A32 1.97951 0.00028 0.00000 -0.01022 -0.01141 1.96810 A33 1.83646 0.00004 0.00000 0.00262 0.00243 1.83889 A34 1.92536 0.00014 0.00000 0.00346 0.00416 1.92952 A35 1.90457 -0.00032 0.00000 0.00014 0.00015 1.90472 A36 1.97950 0.00057 0.00000 -0.01010 -0.01040 1.96910 A37 1.94021 -0.00073 0.00000 -0.00121 -0.00134 1.93887 A38 1.87102 -0.00017 0.00000 0.00397 0.00391 1.87493 A39 1.92535 0.00046 0.00000 0.00378 0.00405 1.92941 A40 1.90457 -0.00040 0.00000 0.00077 0.00080 1.90537 A41 1.83647 0.00024 0.00000 0.00391 0.00407 1.84054 A42 1.70252 0.00149 0.00000 -0.00760 -0.00781 1.69471 A43 1.86353 -0.00008 0.00000 0.00342 0.00397 1.86750 A44 1.86353 0.00030 0.00000 0.00437 0.00491 1.86844 A45 1.85782 -0.00035 0.00000 0.00042 -0.00030 1.85752 A46 1.88830 0.00013 0.00000 -0.00058 -0.00052 1.88778 A47 1.89548 0.00003 0.00000 0.00070 0.00097 1.89644 A48 1.88830 0.00029 0.00000 -0.00046 -0.00034 1.88796 A49 1.89550 -0.00014 0.00000 0.00036 0.00056 1.89606 A50 2.03108 0.00000 0.00000 -0.00037 -0.00038 2.03070 A51 2.06915 0.00032 0.00000 -0.00920 -0.01027 2.05888 A52 2.12388 -0.00016 0.00000 -0.00767 -0.00714 2.11673 A53 2.07161 -0.00014 0.00000 0.01540 0.01588 2.08749 A54 2.06918 0.00017 0.00000 -0.00930 -0.00994 2.05924 A55 2.12388 -0.00008 0.00000 -0.00724 -0.00694 2.11694 A56 2.07159 -0.00005 0.00000 0.01534 0.01564 2.08723 D1 3.13955 0.00016 0.00000 -0.00499 -0.00510 3.13444 D2 1.13519 -0.00029 0.00000 -0.00956 -0.00944 1.12574 D3 -1.12006 0.00025 0.00000 0.00350 0.00275 -1.11731 D4 -3.12442 -0.00020 0.00000 -0.00107 -0.00159 -3.12601 D5 1.00927 -0.00021 0.00000 -0.00825 -0.00867 1.00060 D6 -0.99509 -0.00066 0.00000 -0.01282 -0.01301 -1.00810 D7 0.28227 0.00025 0.00000 -0.00357 -0.00325 0.27902 D8 2.43601 -0.00028 0.00000 0.00105 0.00172 2.43772 D9 1.20443 0.00129 0.00000 -0.00785 -0.00709 1.19734 D10 -0.97701 0.00082 0.00000 -0.00410 -0.00344 -0.98045 D11 -2.97531 0.00102 0.00000 -0.01037 -0.00982 -2.98513 D12 1.64997 0.00047 0.00000 -0.00388 -0.00424 1.64573 D13 -0.53147 0.00000 0.00000 -0.00013 -0.00059 -0.53205 D14 -2.52977 0.00020 0.00000 -0.00640 -0.00697 -2.53673 D15 2.94665 -0.00046 0.00000 0.00344 0.00363 2.95028 D16 0.76521 -0.00093 0.00000 0.00719 0.00728 0.77249 D17 -1.23309 -0.00073 0.00000 0.00092 0.00090 -1.23219 D18 -0.50304 0.00045 0.00000 -0.08071 -0.08002 -0.58306 D19 -2.68448 -0.00002 0.00000 -0.07696 -0.07637 -2.76085 D20 1.60040 0.00018 0.00000 -0.08324 -0.08275 1.51766 D21 -1.16122 -0.00056 0.00000 0.03017 0.03024 -1.13098 D22 1.77189 -0.00044 0.00000 0.02382 0.02388 1.79576 D23 -1.27377 -0.00020 0.00000 0.03204 0.03250 -1.24127 D24 1.65933 -0.00008 0.00000 0.02569 0.02614 1.68548 D25 -2.93910 0.00055 0.00000 0.00310 0.00338 -2.93572 D26 -0.00600 0.00067 0.00000 -0.00325 -0.00298 -0.00898 D27 0.52775 -0.00038 0.00000 0.09032 0.08969 0.61744 D28 -2.82233 -0.00026 0.00000 0.08397 0.08333 -2.73900 D29 -3.13969 0.00009 0.00000 0.01307 0.01326 -3.12643 D30 0.79928 -0.00009 0.00000 0.02034 0.01980 0.81907 D31 -1.13534 0.00024 0.00000 0.01650 0.01605 -1.11929 D32 1.11993 0.00001 0.00000 0.00317 0.00344 1.12337 D33 -1.22428 -0.00017 0.00000 0.01045 0.00998 -1.21431 D34 3.12428 0.00016 0.00000 0.00660 0.00623 3.13051 D35 -1.00941 0.00056 0.00000 0.01591 0.01621 -0.99320 D36 2.92956 0.00039 0.00000 0.02319 0.02274 2.95230 D37 0.99494 0.00072 0.00000 0.01934 0.01899 1.01394 D38 0.97712 -0.00037 0.00000 0.01679 0.01670 0.99382 D39 2.97542 -0.00041 0.00000 0.02261 0.02271 2.99813 D40 -1.20431 -0.00060 0.00000 0.01873 0.01844 -1.18587 D41 -0.76517 0.00013 0.00000 -0.00117 -0.00140 -0.76657 D42 1.23312 0.00010 0.00000 0.00466 0.00462 1.23774 D43 -2.94661 -0.00009 0.00000 0.00077 0.00035 -2.94626 D44 2.68412 -0.00007 0.00000 0.08968 0.08924 2.77337 D45 -1.60077 -0.00010 0.00000 0.09550 0.09526 -1.50551 D46 0.50269 -0.00029 0.00000 0.09162 0.09098 0.59367 D47 1.16104 0.00003 0.00000 -0.03087 -0.03114 1.12990 D48 -1.77213 -0.00019 0.00000 -0.02608 -0.02631 -1.79845 D49 2.93894 0.00030 0.00000 0.00243 0.00206 2.94100 D50 0.00577 0.00008 0.00000 0.00722 0.00688 0.01265 D51 -0.52750 0.00047 0.00000 -0.09151 -0.09096 -0.61846 D52 2.82251 0.00025 0.00000 -0.08672 -0.08613 2.73638 D53 2.19396 -0.00108 0.00000 0.08237 0.08164 2.27559 D54 1.06943 -0.00063 0.00000 0.10848 0.10568 1.17511 D55 -1.36822 0.00030 0.00000 -0.05046 -0.04946 -1.41768 D56 -2.49275 0.00075 0.00000 -0.02435 -0.02542 -2.51816 D57 0.00009 -0.00025 0.00000 -0.00442 -0.00416 -0.00407 D58 1.66546 -0.00163 0.00000 0.13030 0.12848 1.79394 D59 -1.88989 -0.00076 0.00000 -0.02647 -0.02596 -1.91585 D60 -1.66594 0.00251 0.00000 -0.10856 -0.10744 -1.77338 D61 -0.00056 0.00113 0.00000 0.02616 0.02519 0.02463 D62 2.72727 0.00199 0.00000 -0.13061 -0.12924 2.59803 D63 1.89013 0.00108 0.00000 0.02220 0.02213 1.91227 D64 -2.72768 -0.00031 0.00000 0.15691 0.15477 -2.57291 D65 0.00016 0.00056 0.00000 0.00014 0.00033 0.00049 D66 1.91497 0.00171 0.00000 -0.00294 -0.00331 1.91167 D67 -2.89129 -0.00152 0.00000 0.08474 0.08553 -2.80576 D68 -0.06318 -0.00027 0.00000 -0.01920 -0.01942 -0.08260 D69 -0.39085 -0.00029 0.00000 0.00380 0.00350 -0.38735 D70 0.54894 0.00240 0.00000 -0.06357 -0.06348 0.48546 D71 -0.90115 0.00012 0.00000 0.00235 0.00177 -0.89938 D72 -1.91507 0.00194 0.00000 0.01386 0.01463 -1.90044 D73 0.06293 -0.00062 0.00000 0.01896 0.01887 0.08180 D74 2.89160 0.00010 0.00000 -0.10716 -0.10828 2.78333 D75 0.00019 -0.00010 0.00000 -0.00726 -0.00739 -0.00720 D76 2.18960 -0.00027 0.00000 -0.01357 -0.01386 2.17574 D77 -2.08416 0.00003 0.00000 -0.00633 -0.00622 -2.09038 D78 -2.18920 -0.00012 0.00000 -0.00448 -0.00454 -2.19375 D79 0.00021 -0.00030 0.00000 -0.01079 -0.01101 -0.01081 D80 2.00963 0.00001 0.00000 -0.00354 -0.00337 2.00626 D81 2.08457 -0.00006 0.00000 -0.00964 -0.00988 2.07469 D82 -2.00921 -0.00024 0.00000 -0.01595 -0.01635 -2.02556 D83 0.00021 0.00007 0.00000 -0.00870 -0.00871 -0.00849 D84 0.55321 0.00062 0.00000 -0.01036 -0.00990 0.54331 D85 -1.65831 0.00007 0.00000 0.00089 0.00163 -1.65668 D86 2.57295 0.00019 0.00000 -0.00409 -0.00366 2.56929 D87 -0.09913 0.00047 0.00000 -0.03024 -0.03033 -0.12946 D88 -2.12512 0.00025 0.00000 -0.02963 -0.02953 -2.15465 D89 1.93881 0.00014 0.00000 -0.02925 -0.02935 1.90946 D90 0.09922 -0.00012 0.00000 0.03038 0.03061 0.12982 D91 2.12521 -0.00001 0.00000 0.02970 0.02968 2.15490 D92 -1.93870 0.00010 0.00000 0.02916 0.02935 -1.90935 D93 -0.00010 -0.00007 0.00000 -0.00191 -0.00185 -0.00196 D94 2.93940 0.00013 0.00000 -0.00919 -0.00926 2.93014 D95 -2.93954 -0.00018 0.00000 0.00694 0.00712 -2.93242 D96 -0.00004 0.00003 0.00000 -0.00034 -0.00029 -0.00033 Item Value Threshold Converged? Maximum Force 0.020888 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.123316 0.001800 NO RMS Displacement 0.027734 0.001200 NO Predicted change in Energy= 5.636606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245754 -0.239495 -0.025874 2 6 0 0.243596 -2.952811 -0.022473 3 6 0 1.857163 -0.900964 -1.280096 4 1 0 1.505670 -0.167220 -1.977404 5 6 0 1.861322 -2.287180 -1.287867 6 1 0 1.528030 -3.007623 -2.009292 7 1 0 0.404586 -4.024960 -0.131308 8 1 0 0.410369 0.831033 -0.140495 9 6 0 -0.843811 -2.368349 -0.892397 10 1 0 -0.786312 -2.760739 -1.924195 11 1 0 -1.817348 -2.727849 -0.494518 12 6 0 -0.838744 -0.825170 -0.898563 13 1 0 -0.767511 -0.441452 -1.933114 14 1 0 -1.812837 -0.455517 -0.512023 15 8 0 2.986187 -2.759900 -0.578019 16 8 0 2.981104 -0.432581 -0.564534 17 6 0 3.651134 -1.597961 -0.013128 18 1 0 4.690233 -1.593751 -0.365253 19 1 0 3.505369 -1.604324 1.075035 20 6 0 0.627008 -0.884134 1.129551 21 6 0 0.627026 -2.305620 1.130838 22 1 0 1.104347 -0.346883 1.943775 23 1 0 1.104691 -2.841112 1.945956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713319 0.000000 3 C 2.146452 2.897462 0.000000 4 H 2.324023 3.629615 1.071526 0.000000 5 C 2.897534 2.159009 1.386244 2.257473 0.000000 6 H 3.638779 2.366479 2.253456 2.840670 1.072649 7 H 3.790263 1.089618 3.631672 4.416177 2.545503 8 H 1.089158 3.789356 2.528185 2.360175 3.625601 9 C 2.543626 1.510238 3.098191 3.397391 2.735092 10 H 3.320461 2.171210 3.295693 3.461554 2.763899 11 H 3.266179 2.126247 4.178119 4.449519 3.788958 12 C 1.510211 2.542803 2.723826 2.663282 3.095058 13 H 2.169115 3.313580 2.743446 2.290091 3.276251 14 H 2.126218 3.271857 3.775879 3.639086 4.178082 15 O 3.763945 2.804933 2.285442 3.297302 1.411619 16 O 2.794562 3.760231 1.412322 2.059981 2.284001 17 C 3.666361 3.667018 2.304201 3.241669 2.302914 18 H 4.658603 4.662309 3.056661 3.843887 3.055291 19 H 3.701331 3.696228 2.959381 3.921919 2.958460 20 C 1.376925 2.398664 2.705544 3.307444 3.055484 21 C 2.398380 1.376954 3.049409 3.873750 2.715503 22 H 2.151332 3.376075 3.356648 3.945755 3.844642 23 H 3.375544 2.151436 3.838985 4.764792 3.367038 6 7 8 9 10 6 H 0.000000 7 H 2.413281 0.000000 8 H 4.413258 4.856005 0.000000 9 C 2.698472 2.209550 3.517722 0.000000 10 H 2.329028 2.496184 4.185028 1.105388 0.000000 11 H 3.682983 2.598347 4.213514 1.111451 1.762978 12 C 3.405648 3.517557 2.208610 1.543199 2.191141 13 H 3.443914 4.178737 2.494013 2.191311 2.319381 14 H 4.462785 4.219340 2.595360 2.177756 2.891718 15 O 2.058186 2.909397 4.440840 3.862775 4.005489 16 O 3.290834 4.441995 2.895722 4.299380 4.632756 17 C 3.237189 4.055165 4.052011 4.644474 4.969423 18 H 3.834244 4.932776 4.924158 5.612800 5.812462 19 H 3.923288 4.114560 4.121590 4.834242 5.362015 20 C 3.895303 3.391759 2.145168 2.907658 3.852855 21 C 3.341412 2.144440 3.391433 2.502155 3.396747 22 H 4.783909 4.280641 2.492643 3.990679 4.935837 23 H 3.981323 2.491319 4.280188 3.475114 4.308182 11 12 13 14 15 11 H 0.000000 12 C 2.177408 0.000000 13 H 2.898160 1.105717 0.000000 14 H 2.272404 1.111267 1.764201 0.000000 15 O 4.804367 4.298374 4.615380 5.324018 0.000000 16 O 5.319615 3.854470 3.990639 4.794284 2.327364 17 C 5.604701 4.641143 4.954622 5.604378 1.453051 18 H 6.606928 5.607559 5.794217 6.603563 2.075800 19 H 5.661901 4.834614 5.353385 5.667612 2.082664 20 C 3.465799 2.503029 3.394196 2.971754 3.464104 21 C 2.965641 2.908382 3.848072 3.474882 2.948254 22 H 4.488939 3.476096 4.306165 3.814801 3.965276 23 H 3.808813 3.991523 4.930588 4.499410 3.149138 16 17 18 19 20 16 O 0.000000 17 C 1.452963 0.000000 18 H 2.075850 1.097150 0.000000 19 H 2.082312 1.097900 1.865058 0.000000 20 C 2.935233 3.310680 4.387231 2.967594 0.000000 21 C 3.453150 3.309783 4.388017 2.963071 1.421487 22 H 3.133876 3.446852 4.443520 2.846187 1.086026 23 H 3.952785 3.444968 4.444514 2.837500 2.173583 21 22 23 21 C 0.000000 22 H 2.173788 0.000000 23 H 1.085971 2.494230 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992859 1.356899 0.288516 2 6 0 -0.994222 -1.356392 0.300824 3 6 0 0.626090 0.691827 -0.954038 4 1 0 0.278479 1.423164 -1.655807 5 6 0 0.630710 -0.694406 -0.957227 6 1 0 0.301879 -1.417321 -1.678225 7 1 0 -0.832273 -2.428842 0.196461 8 1 0 -0.827895 2.427097 0.171345 9 6 0 -2.076674 -0.775139 -0.577390 10 1 0 -2.012997 -1.170899 -1.607537 11 1 0 -3.052424 -1.133642 -0.184057 12 6 0 -2.072035 0.768013 -0.588599 13 1 0 -1.994840 1.148353 -1.623969 14 1 0 -3.048493 1.138622 -0.209005 15 8 0 1.751527 -1.164431 -0.239233 16 8 0 1.745667 1.162918 -0.233430 17 6 0 2.412795 -0.000430 0.325732 18 1 0 3.453944 0.002956 -0.020296 19 1 0 2.260642 -0.003264 1.413034 20 6 0 -0.618206 0.716181 1.448273 21 6 0 -0.617769 -0.705293 1.454233 22 1 0 -0.145821 1.256257 2.263516 23 1 0 -0.144740 -1.237951 2.273899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536806 1.0802132 0.9932225 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1807557445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001440 0.002424 -0.000205 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.604809044796E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9998 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 -0.007861340 0.004457539 0.001836395 2 6 -0.007679556 -0.004818945 0.001405855 3 6 0.006435630 0.002754955 -0.003658720 4 1 -0.000155296 0.000325919 -0.001167176 5 6 0.005467527 -0.002900308 -0.004761991 6 1 -0.001369252 -0.000432868 0.000463549 7 1 0.000140265 -0.000101466 -0.000328844 8 1 -0.000216959 0.000584129 0.000187983 9 6 0.000228506 0.000570321 -0.000470199 10 1 0.000120337 0.000165786 0.000015145 11 1 -0.000060809 -0.000055989 -0.000111382 12 6 -0.000216091 -0.000442607 -0.000520231 13 1 -0.000231715 -0.000248763 0.000006156 14 1 -0.000129902 0.000008719 -0.000183535 15 8 0.000347784 -0.000185411 0.000465339 16 8 0.000339671 0.000458302 0.000225927 17 6 -0.000114795 -0.000020732 0.000547275 18 1 -0.000009967 0.000032548 -0.000015393 19 1 0.000008985 -0.000029034 0.000016017 20 6 0.002648975 -0.005814043 0.002966007 21 6 0.002654973 0.005702617 0.002678914 22 1 -0.000191357 -0.000152407 0.000215099 23 1 -0.000155611 0.000141739 0.000187812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007861340 RMS 0.002395272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005784929 RMS 0.000889902 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 --- -0.03248 0.00080 0.00255 0.00463 0.00513 Eigenvalues --- 0.00646 0.00911 0.00946 0.01115 0.01407 Eigenvalues --- 0.01484 0.01685 0.01806 0.02204 0.02305 Eigenvalues --- 0.02427 0.02517 0.02702 0.02936 0.03077 Eigenvalues --- 0.03445 0.04024 0.04392 0.04799 0.05113 Eigenvalues --- 0.05231 0.05664 0.06011 0.06788 0.06910 Eigenvalues --- 0.07161 0.07817 0.08522 0.08900 0.09902 Eigenvalues --- 0.10204 0.10387 0.10479 0.12721 0.19049 Eigenvalues --- 0.21256 0.22214 0.22801 0.23885 0.24087 Eigenvalues --- 0.24671 0.25113 0.25172 0.26300 0.26736 Eigenvalues --- 0.26876 0.27499 0.28123 0.28630 0.30768 Eigenvalues --- 0.32267 0.32414 0.35548 0.36794 0.42111 Eigenvalues --- 0.54617 0.54853 0.61741 Eigenvectors required to have negative eigenvalues: R6 R1 D64 D62 D58 1 -0.55003 -0.44519 0.19110 -0.19058 0.16778 D60 R2 D74 D67 A21 1 -0.14839 -0.14815 -0.14651 0.14384 -0.14153 RFO step: Lambda0=1.156771105D-03 Lambda=-6.68264569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01244059 RMS(Int)= 0.00048323 Iteration 2 RMS(Cart)= 0.00035908 RMS(Int)= 0.00028687 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00028687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05621 0.00390 0.00000 -0.05828 -0.05895 3.99725 R2 4.39177 0.00202 0.00000 0.05804 0.05789 4.44966 R3 2.05821 0.00021 0.00000 0.00011 -0.00011 2.05810 R4 2.85389 0.00058 0.00000 0.00099 0.00053 2.85441 R5 2.60201 0.00469 0.00000 0.02313 0.02306 2.62507 R6 4.07994 0.00578 0.00000 -0.07182 -0.07151 4.00843 R7 2.05908 0.00015 0.00000 -0.00045 -0.00045 2.05863 R8 2.85394 0.00066 0.00000 0.00150 0.00167 2.85561 R9 2.60207 0.00444 0.00000 0.02294 0.02296 2.62502 R10 2.02489 0.00045 0.00000 0.00289 0.00329 2.02818 R11 2.61962 0.00363 0.00000 0.02681 0.02681 2.64643 R12 2.66890 0.00037 0.00000 0.00027 0.00032 2.66922 R13 4.46009 0.00125 0.00000 0.08971 0.09014 4.55023 R14 4.32764 0.00087 0.00000 0.08754 0.08776 4.41540 R15 2.02701 0.00040 0.00000 0.00210 0.00210 2.02911 R16 2.66757 0.00040 0.00000 0.00069 0.00070 2.66827 R17 2.08888 -0.00007 0.00000 0.00000 0.00000 2.08888 R18 2.10034 0.00003 0.00000 -0.00035 -0.00035 2.09999 R19 2.91622 0.00055 0.00000 -0.00052 -0.00035 2.91587 R20 2.08950 0.00009 0.00000 -0.00086 -0.00098 2.08852 R21 2.09999 0.00005 0.00000 -0.00015 -0.00015 2.09984 R22 2.74587 0.00071 0.00000 -0.00065 -0.00072 2.74514 R23 2.74570 0.00071 0.00000 -0.00072 -0.00080 2.74490 R24 2.07331 0.00000 0.00000 -0.00003 -0.00003 2.07329 R25 2.07473 0.00001 0.00000 0.00007 0.00007 2.07480 R26 2.68622 -0.00305 0.00000 -0.03045 -0.03051 2.65571 R27 2.05229 0.00000 0.00000 -0.00008 -0.00008 2.05221 R28 2.05219 0.00000 0.00000 0.00003 0.00003 2.05221 A1 1.69909 -0.00052 0.00000 0.01311 0.01285 1.71193 A2 1.65283 -0.00001 0.00000 0.01511 0.01502 1.66785 A3 1.70942 -0.00008 0.00000 0.00371 0.00402 1.71344 A4 1.48682 0.00000 0.00000 0.01203 0.01206 1.49888 A5 2.17620 -0.00019 0.00000 0.00102 0.00066 2.17686 A6 2.01407 0.00020 0.00000 0.00094 0.00049 2.01456 A7 2.10206 0.00024 0.00000 -0.00709 -0.00719 2.09487 A8 2.09691 -0.00020 0.00000 -0.00629 -0.00628 2.09063 A9 1.70531 -0.00029 0.00000 0.00823 0.00824 1.71355 A10 1.65348 -0.00015 0.00000 0.01350 0.01343 1.66691 A11 1.70858 -0.00011 0.00000 0.00096 0.00107 1.70965 A12 2.01489 0.00024 0.00000 0.00141 0.00135 2.01625 A13 2.10018 0.00020 0.00000 -0.00479 -0.00490 2.09528 A14 2.09563 -0.00021 0.00000 -0.00557 -0.00570 2.08992 A15 1.88987 0.00005 0.00000 -0.00739 -0.00714 1.88274 A16 1.77132 0.00038 0.00000 0.01317 0.01292 1.78424 A17 2.32141 0.00003 0.00000 -0.02548 -0.02676 2.29465 A18 1.94300 0.00057 0.00000 -0.00231 -0.00353 1.93946 A19 1.90931 -0.00029 0.00000 -0.00472 -0.00493 1.90438 A20 0.97872 -0.00032 0.00000 -0.01727 -0.01718 0.96154 A21 1.50613 0.00076 0.00000 -0.05950 -0.05971 1.44642 A22 1.80393 0.00061 0.00000 -0.04088 -0.04170 1.76222 A23 1.13178 -0.00023 0.00000 -0.02207 -0.02211 1.10967 A24 1.87839 -0.00109 0.00000 0.00722 0.00691 1.88529 A25 1.52508 -0.00004 0.00000 0.02501 0.02543 1.55051 A26 1.77125 0.00065 0.00000 0.00920 0.00927 1.78052 A27 2.31105 0.00030 0.00000 -0.01849 -0.01896 2.29208 A28 1.91181 -0.00029 0.00000 -0.00589 -0.00586 1.90595 A29 1.94001 0.00037 0.00000 0.00267 0.00213 1.94215 A30 1.94211 -0.00018 0.00000 -0.00157 -0.00158 1.94053 A31 1.87476 0.00001 0.00000 0.00357 0.00369 1.87844 A32 1.96810 0.00036 0.00000 -0.00236 -0.00255 1.96555 A33 1.83889 0.00007 0.00000 0.00039 0.00036 1.83925 A34 1.92952 0.00012 0.00000 -0.00028 -0.00022 1.92930 A35 1.90472 -0.00041 0.00000 0.00062 0.00067 1.90539 A36 1.96910 0.00023 0.00000 -0.00306 -0.00304 1.96605 A37 1.93887 -0.00033 0.00000 0.00103 0.00082 1.93969 A38 1.87493 0.00009 0.00000 0.00369 0.00363 1.87856 A39 1.92941 0.00030 0.00000 -0.00028 -0.00019 1.92922 A40 1.90537 -0.00037 0.00000 0.00046 0.00057 1.90595 A41 1.84054 0.00006 0.00000 -0.00161 -0.00156 1.83898 A42 1.69471 0.00062 0.00000 -0.00061 -0.00084 1.69387 A43 1.86750 -0.00010 0.00000 0.00289 0.00278 1.87028 A44 1.86844 -0.00009 0.00000 0.00235 0.00234 1.87078 A45 1.85752 0.00079 0.00000 0.00093 0.00073 1.85825 A46 1.88778 -0.00015 0.00000 -0.00153 -0.00155 1.88624 A47 1.89644 -0.00021 0.00000 0.00110 0.00120 1.89764 A48 1.88796 -0.00016 0.00000 -0.00178 -0.00178 1.88618 A49 1.89606 -0.00020 0.00000 0.00166 0.00175 1.89781 A50 2.03070 0.00001 0.00000 -0.00028 -0.00028 2.03042 A51 2.05888 0.00026 0.00000 -0.00105 -0.00116 2.05773 A52 2.11673 0.00009 0.00000 -0.00716 -0.00719 2.10954 A53 2.08749 -0.00027 0.00000 0.01178 0.01175 2.09924 A54 2.05924 0.00032 0.00000 -0.00113 -0.00114 2.05810 A55 2.11694 0.00004 0.00000 -0.00739 -0.00748 2.10946 A56 2.08723 -0.00027 0.00000 0.01187 0.01182 2.09905 D1 3.13444 0.00005 0.00000 -0.00593 -0.00606 3.12838 D2 1.12574 0.00018 0.00000 -0.00391 -0.00372 1.12202 D3 -1.11731 0.00017 0.00000 -0.00014 -0.00045 -1.11776 D4 -3.12601 0.00030 0.00000 0.00189 0.00189 -3.12412 D5 1.00060 -0.00005 0.00000 -0.00269 -0.00283 0.99777 D6 -1.00810 0.00008 0.00000 -0.00067 -0.00048 -1.00859 D7 0.27902 0.00001 0.00000 0.00233 0.00258 0.28160 D8 2.43772 -0.00032 0.00000 0.00405 0.00426 2.44198 D9 1.19734 0.00056 0.00000 -0.00707 -0.00686 1.19048 D10 -0.98045 0.00025 0.00000 -0.00517 -0.00493 -0.98538 D11 -2.98513 0.00029 0.00000 -0.00589 -0.00557 -2.99070 D12 1.64573 0.00039 0.00000 -0.01222 -0.01269 1.63305 D13 -0.53205 0.00008 0.00000 -0.01033 -0.01076 -0.54281 D14 -2.53673 0.00013 0.00000 -0.01105 -0.01140 -2.54814 D15 2.95028 0.00000 0.00000 0.01531 0.01519 2.96547 D16 0.77249 -0.00031 0.00000 0.01720 0.01712 0.78961 D17 -1.23219 -0.00026 0.00000 0.01648 0.01648 -1.21571 D18 -0.58306 0.00070 0.00000 -0.01935 -0.01937 -0.60243 D19 -2.76085 0.00039 0.00000 -0.01745 -0.01744 -2.77829 D20 1.51766 0.00043 0.00000 -0.01817 -0.01808 1.49958 D21 -1.13098 -0.00058 0.00000 0.00074 0.00075 -1.13023 D22 1.79576 -0.00018 0.00000 0.02105 0.02092 1.81669 D23 -1.24127 -0.00034 0.00000 0.00655 0.00685 -1.23442 D24 1.68548 0.00005 0.00000 0.02686 0.02702 1.71249 D25 -2.93572 0.00003 0.00000 -0.01527 -0.01504 -2.95076 D26 -0.00898 0.00042 0.00000 0.00504 0.00513 -0.00385 D27 0.61744 -0.00069 0.00000 0.01934 0.01938 0.63682 D28 -2.73900 -0.00029 0.00000 0.03964 0.03955 -2.69945 D29 -3.12643 0.00002 0.00000 -0.00025 -0.00029 -3.12672 D30 0.81907 -0.00002 0.00000 0.00798 0.00793 0.82701 D31 -1.11929 -0.00041 0.00000 -0.00002 -0.00002 -1.11932 D32 1.12337 -0.00015 0.00000 -0.00560 -0.00578 1.11760 D33 -1.21431 -0.00019 0.00000 0.00263 0.00244 -1.21186 D34 3.13051 -0.00058 0.00000 -0.00537 -0.00551 3.12500 D35 -0.99320 0.00012 0.00000 -0.00293 -0.00304 -0.99624 D36 2.95230 0.00008 0.00000 0.00529 0.00518 2.95749 D37 1.01394 -0.00031 0.00000 -0.00271 -0.00277 1.01116 D38 0.99382 -0.00023 0.00000 0.00180 0.00179 0.99561 D39 2.99813 -0.00024 0.00000 0.00349 0.00351 3.00164 D40 -1.18587 -0.00052 0.00000 0.00522 0.00525 -1.18062 D41 -0.76657 0.00013 0.00000 -0.01443 -0.01448 -0.78105 D42 1.23774 0.00012 0.00000 -0.01274 -0.01277 1.22497 D43 -2.94626 -0.00017 0.00000 -0.01102 -0.01102 -2.95728 D44 2.77337 -0.00049 0.00000 0.01001 0.00998 2.78334 D45 -1.50551 -0.00050 0.00000 0.01169 0.01169 -1.49382 D46 0.59367 -0.00078 0.00000 0.01342 0.01344 0.60711 D47 1.12990 0.00055 0.00000 -0.00120 -0.00134 1.12856 D48 -1.79845 0.00006 0.00000 -0.02049 -0.02049 -1.81893 D49 2.94100 0.00019 0.00000 0.00787 0.00774 2.94874 D50 0.01265 -0.00030 0.00000 -0.01142 -0.01140 0.00125 D51 -0.61846 0.00084 0.00000 -0.01637 -0.01643 -0.63489 D52 2.73638 0.00035 0.00000 -0.03566 -0.03557 2.70081 D53 2.27559 -0.00074 0.00000 0.03706 0.03693 2.31252 D54 1.17511 -0.00060 0.00000 0.07004 0.06841 1.24351 D55 -1.41768 -0.00005 0.00000 -0.03858 -0.03809 -1.45577 D56 -2.51816 0.00008 0.00000 -0.00559 -0.00661 -2.52478 D57 -0.00407 -0.00007 0.00000 0.00316 0.00339 -0.00068 D58 1.79394 -0.00107 0.00000 0.03697 0.03675 1.83069 D59 -1.91585 -0.00016 0.00000 -0.00830 -0.00800 -1.92385 D60 -1.77338 0.00114 0.00000 -0.06131 -0.06089 -1.83427 D61 0.02463 0.00013 0.00000 -0.02750 -0.02753 -0.00290 D62 2.59803 0.00104 0.00000 -0.07277 -0.07228 2.52575 D63 1.91227 0.00026 0.00000 0.01258 0.01254 1.92481 D64 -2.57291 -0.00074 0.00000 0.04639 0.04590 -2.52701 D65 0.00049 0.00017 0.00000 0.00112 0.00115 0.00164 D66 1.91167 0.00009 0.00000 -0.02248 -0.02249 1.88918 D67 -2.80576 -0.00060 0.00000 0.04584 0.04657 -2.75919 D68 -0.08260 -0.00004 0.00000 -0.01865 -0.01869 -0.10129 D69 -0.38735 -0.00012 0.00000 -0.00401 -0.00429 -0.39164 D70 0.48546 0.00046 0.00000 -0.05623 -0.05583 0.42963 D71 -0.89938 -0.00001 0.00000 -0.00170 -0.00210 -0.90148 D72 -1.90044 0.00079 0.00000 0.00659 0.00691 -1.89353 D73 0.08180 -0.00023 0.00000 0.01688 0.01686 0.09867 D74 2.78333 0.00050 0.00000 -0.02495 -0.02514 2.75819 D75 -0.00720 0.00004 0.00000 0.00351 0.00348 -0.00372 D76 2.17574 0.00001 0.00000 0.00235 0.00212 2.17786 D77 -2.09038 0.00004 0.00000 0.00051 0.00047 -2.08992 D78 -2.19375 -0.00009 0.00000 0.00760 0.00765 -2.18610 D79 -0.01081 -0.00012 0.00000 0.00644 0.00630 -0.00451 D80 2.00626 -0.00009 0.00000 0.00460 0.00464 2.01090 D81 2.07469 0.00000 0.00000 0.00692 0.00695 2.08163 D82 -2.02556 -0.00003 0.00000 0.00576 0.00559 -2.01996 D83 -0.00849 0.00000 0.00000 0.00392 0.00393 -0.00456 D84 0.54331 0.00012 0.00000 0.00693 0.00725 0.55056 D85 -1.65668 -0.00015 0.00000 0.01036 0.01076 -1.64592 D86 2.56929 0.00010 0.00000 0.01088 0.01106 2.58036 D87 -0.12946 0.00012 0.00000 -0.02812 -0.02821 -0.15767 D88 -2.15465 -0.00003 0.00000 -0.02578 -0.02577 -2.18041 D89 1.90946 0.00020 0.00000 -0.02513 -0.02518 1.88428 D90 0.12982 -0.00002 0.00000 0.02875 0.02888 0.15870 D91 2.15490 0.00013 0.00000 0.02658 0.02659 2.18149 D92 -1.90935 -0.00009 0.00000 0.02615 0.02621 -1.88313 D93 -0.00196 -0.00006 0.00000 -0.00055 -0.00050 -0.00245 D94 2.93014 0.00047 0.00000 0.01600 0.01610 2.94624 D95 -2.93242 -0.00049 0.00000 -0.01813 -0.01815 -2.95056 D96 -0.00033 0.00003 0.00000 -0.00158 -0.00155 -0.00187 Item Value Threshold Converged? Maximum Force 0.005785 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.074329 0.001800 NO RMS Displacement 0.012492 0.001200 NO Predicted change in Energy= 2.483836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260267 -0.244284 -0.037622 2 6 0 0.257722 -2.950062 -0.036652 3 6 0 1.847378 -0.892461 -1.276675 4 1 0 1.534437 -0.180932 -2.016737 5 6 0 1.847237 -2.292892 -1.277995 6 1 0 1.531147 -3.001221 -2.020505 7 1 0 0.414162 -4.023221 -0.139634 8 1 0 0.415061 0.828957 -0.139240 9 6 0 -0.844037 -2.367724 -0.891346 10 1 0 -0.796279 -2.757420 -1.924658 11 1 0 -1.812654 -2.729669 -0.484297 12 6 0 -0.840374 -0.824718 -0.893932 13 1 0 -0.786122 -0.438877 -1.928168 14 1 0 -1.808844 -0.456266 -0.492631 15 8 0 2.980370 -2.758090 -0.575632 16 8 0 2.982777 -0.430739 -0.574666 17 6 0 3.638458 -1.595250 -0.005573 18 1 0 4.682751 -1.596132 -0.341965 19 1 0 3.476557 -1.595628 1.080360 20 6 0 0.642396 -0.894342 1.129032 21 6 0 0.642518 -2.299685 1.128916 22 1 0 1.100147 -0.346829 1.947597 23 1 0 1.101949 -2.847076 1.946626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705780 0.000000 3 C 2.115255 2.880692 0.000000 4 H 2.354659 3.635769 1.073265 0.000000 5 C 2.872942 2.121170 1.400432 2.259194 0.000000 6 H 3.625970 2.357944 2.258352 2.820293 1.073761 7 H 3.783445 1.089380 3.626104 4.420602 2.518652 8 H 1.089097 3.783684 2.511686 2.407877 3.618540 9 C 2.541127 1.511123 3.093314 3.421359 2.719936 10 H 3.315576 2.170852 3.299526 3.475486 2.760822 11 H 3.267057 2.129652 4.171215 4.477438 3.770350 12 C 1.510490 2.541227 2.715712 2.704604 3.086470 13 H 2.169553 3.312627 2.750546 2.336530 3.285526 14 H 2.129129 3.270724 3.764698 3.684594 4.166164 15 O 3.742678 2.782115 2.292533 3.287743 1.411989 16 O 2.781230 3.749983 1.412493 2.059044 2.291667 17 C 3.638449 3.642232 2.305989 3.236045 2.305263 18 H 4.634488 4.637588 3.067275 3.836604 3.066230 19 H 3.663405 3.666484 2.950303 3.919848 2.950035 20 C 1.389129 2.394322 2.690615 3.346722 3.033375 21 C 2.394076 1.389102 3.036253 3.896122 2.691582 22 H 2.158011 3.379903 3.354400 3.991500 3.840541 23 H 3.379378 2.157942 3.842636 4.796209 3.355705 6 7 8 9 10 6 H 0.000000 7 H 2.414501 0.000000 8 H 4.410789 4.852178 0.000000 9 C 2.705146 2.211065 3.517066 0.000000 10 H 2.342122 2.500746 4.185351 1.105386 0.000000 11 H 3.689808 2.598227 4.212552 1.111266 1.763074 12 C 3.410344 3.517563 2.209145 1.543012 2.190817 13 H 3.455990 4.181753 2.500101 2.190617 2.318568 14 H 4.468415 4.217764 2.592766 2.177957 2.893320 15 O 2.060829 2.894145 4.431496 3.857221 4.010356 16 O 3.287104 4.437675 2.893025 4.300779 4.638662 17 C 3.236891 4.038453 4.035460 4.634012 4.969952 18 H 3.837235 4.914525 4.912772 5.607366 5.820075 19 H 3.921183 4.093881 4.091307 4.811579 5.351358 20 C 3.892094 3.384005 2.151732 2.908996 3.855628 21 C 3.346739 2.152194 3.383542 2.509169 3.406460 22 H 4.793473 4.282868 2.491326 3.990421 4.939812 23 H 3.993256 2.491756 4.282040 3.474294 4.312557 11 12 13 14 15 11 H 0.000000 12 C 2.177605 0.000000 13 H 2.895904 1.105197 0.000000 14 H 2.273422 1.111185 1.762676 0.000000 15 O 4.793979 4.293872 4.625426 5.314307 0.000000 16 O 5.318779 3.856636 4.004577 4.792391 2.327352 17 C 5.588444 4.630642 4.960895 5.586378 1.452668 18 H 6.595108 5.603986 5.810667 6.592632 2.074330 19 H 5.631160 4.809161 5.344133 5.630978 2.083226 20 C 3.463889 2.509150 3.405082 2.971578 3.441738 21 C 2.969042 2.909709 3.853489 3.469407 2.929364 22 H 4.480674 3.473944 4.311384 3.798542 3.964354 23 H 3.797115 3.991406 4.937435 4.487613 3.146136 16 17 18 19 20 16 O 0.000000 17 C 1.452539 0.000000 18 H 2.074174 1.097136 0.000000 19 H 2.083242 1.097936 1.864916 0.000000 20 C 2.931705 3.279480 4.356697 2.920042 0.000000 21 C 3.445571 3.280084 4.356829 2.920588 1.405343 22 H 3.148515 3.437507 4.431467 2.821156 1.085981 23 H 3.966498 3.436863 4.429972 2.820515 2.166292 21 22 23 21 C 0.000000 22 H 2.166405 0.000000 23 H 1.085985 2.500248 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975580 1.351454 0.291523 2 6 0 -0.982462 -1.354296 0.280915 3 6 0 0.613131 0.706023 -0.946912 4 1 0 0.302910 1.421211 -1.684588 5 6 0 0.610749 -0.694389 -0.954223 6 1 0 0.295110 -1.399027 -1.700425 7 1 0 -0.827522 -2.427255 0.173677 8 1 0 -0.818850 2.424869 0.194826 9 6 0 -2.081460 -0.766535 -0.573622 10 1 0 -2.032122 -1.151888 -1.608488 11 1 0 -3.051523 -1.128656 -0.170187 12 6 0 -2.075320 0.776459 -0.569601 13 1 0 -2.018243 1.166629 -1.602059 14 1 0 -3.044052 1.144753 -0.168789 15 8 0 1.741634 -1.164409 -0.251447 16 8 0 1.747768 1.162909 -0.240521 17 6 0 2.400366 -0.005078 0.324979 18 1 0 3.445372 -0.006204 -0.009192 19 1 0 2.236148 -0.009836 1.410554 20 6 0 -0.596984 0.695802 1.456196 21 6 0 -0.599113 -0.709527 1.450069 22 1 0 -0.140104 1.239073 2.278067 23 1 0 -0.142305 -1.261147 2.266406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583492 1.0868093 0.9989377 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5444601476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003664 -0.002358 0.000907 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.643186455602E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 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 0.003297483 0.001047117 -0.008240103 2 6 0.003069155 -0.000681624 -0.008368905 3 6 -0.004257610 0.007672239 0.004010314 4 1 0.000122604 0.000001413 -0.001142012 5 6 -0.004539605 -0.008085753 0.003343299 6 1 0.000250215 0.000037076 -0.000770919 7 1 -0.000307427 -0.000188328 0.000163894 8 1 -0.000245913 0.000504125 0.000252732 9 6 -0.000703211 0.000044433 0.000555189 10 1 0.000128786 0.000075284 0.000038380 11 1 -0.000078366 -0.000001445 -0.000163230 12 6 -0.001079385 -0.000275423 0.000336217 13 1 0.000044628 -0.000055926 -0.000141329 14 1 -0.000150454 -0.000057573 -0.000143107 15 8 0.000671302 0.000108530 -0.000054113 16 8 0.000723571 -0.000015868 0.000122987 17 6 0.000084138 0.000044001 0.000167632 18 1 -0.000005226 0.000004699 -0.000025218 19 1 0.000027300 -0.000009175 -0.000016919 20 6 0.001841527 -0.005615200 0.004906482 21 6 0.001731386 0.005459052 0.004685074 22 1 -0.000306749 0.000055144 0.000230813 23 1 -0.000318150 -0.000066799 0.000252842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008368905 RMS 0.002609728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005761372 RMS 0.000919823 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06392 0.00101 0.00255 0.00487 0.00559 Eigenvalues --- 0.00875 0.00939 0.01005 0.01281 0.01407 Eigenvalues --- 0.01677 0.01715 0.01827 0.02230 0.02306 Eigenvalues --- 0.02423 0.02516 0.02714 0.02930 0.03082 Eigenvalues --- 0.03453 0.04011 0.04350 0.04784 0.05114 Eigenvalues --- 0.05214 0.05672 0.06259 0.06788 0.06911 Eigenvalues --- 0.07164 0.07816 0.08521 0.08899 0.09891 Eigenvalues --- 0.10190 0.10378 0.10472 0.12710 0.19002 Eigenvalues --- 0.21179 0.22194 0.22796 0.23881 0.24077 Eigenvalues --- 0.24654 0.25112 0.25172 0.26297 0.26730 Eigenvalues --- 0.26871 0.27496 0.28114 0.28622 0.30758 Eigenvalues --- 0.32257 0.32399 0.35522 0.36415 0.42073 Eigenvalues --- 0.54586 0.54835 0.61101 Eigenvectors required to have negative eigenvalues: R6 R1 D62 D64 A21 1 0.56708 0.43867 0.19507 -0.16687 0.16235 D60 D67 D58 D70 D74 1 0.15446 -0.15155 -0.14836 0.13227 0.12691 RFO step: Lambda0=9.558925456D-04 Lambda=-3.31232084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700733 RMS(Int)= 0.00008884 Iteration 2 RMS(Cart)= 0.00007533 RMS(Int)= 0.00005372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99725 -0.00314 0.00000 0.05092 0.05085 4.04810 R2 4.44966 -0.00098 0.00000 -0.00284 -0.00289 4.44677 R3 2.05810 0.00064 0.00000 0.00053 0.00048 2.05858 R4 2.85441 0.00092 0.00000 -0.00024 -0.00029 2.85412 R5 2.62507 0.00576 0.00000 -0.00229 -0.00229 2.62279 R6 4.00843 -0.00476 0.00000 0.04480 0.04482 4.05325 R7 2.05863 0.00013 0.00000 -0.00032 -0.00032 2.05831 R8 2.85561 0.00048 0.00000 -0.00183 -0.00181 2.85380 R9 2.62502 0.00564 0.00000 -0.00239 -0.00238 2.62264 R10 2.02818 0.00076 0.00000 0.00008 0.00017 2.02834 R11 2.64643 0.00515 0.00000 -0.00324 -0.00322 2.64321 R12 2.66922 0.00035 0.00000 -0.00188 -0.00186 2.66737 R13 4.55023 -0.00035 0.00000 -0.00057 -0.00052 4.54970 R14 4.41540 -0.00010 0.00000 -0.03171 -0.03166 4.38374 R15 2.02911 0.00043 0.00000 -0.00098 -0.00098 2.02813 R16 2.66827 0.00030 0.00000 -0.00080 -0.00079 2.66749 R17 2.08888 -0.00006 0.00000 0.00046 0.00046 2.08934 R18 2.09999 0.00001 0.00000 0.00014 0.00014 2.10013 R19 2.91587 0.00040 0.00000 -0.00076 -0.00074 2.91513 R20 2.08852 0.00004 0.00000 0.00107 0.00107 2.08959 R21 2.09984 0.00006 0.00000 0.00002 0.00002 2.09986 R22 2.74514 0.00085 0.00000 0.00086 0.00082 2.74596 R23 2.74490 0.00073 0.00000 0.00111 0.00107 2.74597 R24 2.07329 0.00000 0.00000 0.00006 0.00006 2.07335 R25 2.07480 -0.00002 0.00000 -0.00015 -0.00015 2.07465 R26 2.65571 -0.00320 0.00000 0.00475 0.00476 2.66047 R27 2.05221 0.00007 0.00000 0.00016 0.00016 2.05236 R28 2.05221 0.00009 0.00000 0.00012 0.00012 2.05234 A1 1.71193 0.00028 0.00000 0.00108 0.00103 1.71296 A2 1.66785 0.00020 0.00000 -0.00667 -0.00668 1.66117 A3 1.71344 -0.00003 0.00000 -0.01216 -0.01206 1.70137 A4 1.49888 0.00001 0.00000 -0.00619 -0.00617 1.49272 A5 2.17686 0.00031 0.00000 -0.01209 -0.01213 2.16472 A6 2.01456 0.00014 0.00000 0.00083 0.00078 2.01534 A7 2.09487 -0.00013 0.00000 0.00193 0.00191 2.09678 A8 2.09063 -0.00020 0.00000 0.00500 0.00488 2.09551 A9 1.71355 -0.00011 0.00000 -0.00088 -0.00089 1.71266 A10 1.66691 0.00034 0.00000 -0.00491 -0.00491 1.66199 A11 1.70965 0.00016 0.00000 -0.00887 -0.00883 1.70082 A12 2.01625 0.00018 0.00000 -0.00005 -0.00006 2.01618 A13 2.09528 -0.00010 0.00000 0.00202 0.00199 2.09727 A14 2.08992 -0.00024 0.00000 0.00436 0.00427 2.09419 A15 1.88274 -0.00038 0.00000 -0.00027 -0.00028 1.88245 A16 1.78424 0.00030 0.00000 -0.00286 -0.00285 1.78139 A17 2.29465 -0.00058 0.00000 0.00745 0.00712 2.30177 A18 1.93946 0.00055 0.00000 0.00810 0.00787 1.94734 A19 1.90438 -0.00033 0.00000 0.00230 0.00225 1.90664 A20 0.96154 0.00032 0.00000 0.00374 0.00372 0.96526 A21 1.44642 -0.00100 0.00000 0.02520 0.02519 1.47161 A22 1.76222 -0.00056 0.00000 0.01989 0.01978 1.78200 A23 1.10967 0.00045 0.00000 0.00474 0.00467 1.11434 A24 1.88529 0.00014 0.00000 -0.00243 -0.00245 1.88284 A25 1.55051 0.00020 0.00000 -0.01898 -0.01889 1.53161 A26 1.78052 0.00039 0.00000 -0.00200 -0.00197 1.77855 A27 2.29208 -0.00021 0.00000 0.00837 0.00819 2.30028 A28 1.90595 -0.00065 0.00000 0.00042 0.00041 1.90635 A29 1.94215 0.00052 0.00000 0.00529 0.00512 1.94727 A30 1.94053 -0.00017 0.00000 -0.00146 -0.00145 1.93908 A31 1.87844 0.00004 0.00000 -0.00024 -0.00021 1.87823 A32 1.96555 0.00029 0.00000 0.00371 0.00365 1.96920 A33 1.83925 0.00004 0.00000 -0.00051 -0.00052 1.83874 A34 1.92930 -0.00007 0.00000 -0.00207 -0.00203 1.92727 A35 1.90539 -0.00015 0.00000 0.00036 0.00036 1.90575 A36 1.96605 0.00003 0.00000 0.00293 0.00290 1.96896 A37 1.93969 -0.00008 0.00000 -0.00125 -0.00126 1.93843 A38 1.87856 0.00019 0.00000 0.00059 0.00058 1.87914 A39 1.92922 -0.00001 0.00000 -0.00253 -0.00250 1.92672 A40 1.90595 -0.00009 0.00000 0.00023 0.00024 1.90618 A41 1.83898 -0.00003 0.00000 -0.00005 -0.00004 1.83894 A42 1.69387 -0.00015 0.00000 0.00593 0.00590 1.69977 A43 1.87028 0.00007 0.00000 -0.00064 -0.00062 1.86966 A44 1.87078 -0.00010 0.00000 -0.00129 -0.00125 1.86953 A45 1.85825 0.00099 0.00000 0.00071 0.00067 1.85892 A46 1.88624 -0.00028 0.00000 -0.00012 -0.00012 1.88612 A47 1.89764 -0.00017 0.00000 -0.00032 -0.00031 1.89733 A48 1.88618 -0.00034 0.00000 -0.00018 -0.00017 1.88600 A49 1.89781 -0.00010 0.00000 -0.00042 -0.00041 1.89740 A50 2.03042 0.00001 0.00000 0.00039 0.00039 2.03081 A51 2.05773 -0.00016 0.00000 0.00314 0.00309 2.06081 A52 2.10954 0.00014 0.00000 0.00026 0.00029 2.10983 A53 2.09924 0.00005 0.00000 -0.00276 -0.00274 2.09650 A54 2.05810 0.00000 0.00000 0.00263 0.00259 2.06069 A55 2.10946 0.00003 0.00000 0.00054 0.00057 2.11003 A56 2.09905 0.00000 0.00000 -0.00255 -0.00253 2.09652 D1 3.12838 0.00001 0.00000 0.00335 0.00334 3.13173 D2 1.12202 0.00039 0.00000 0.00219 0.00223 1.12425 D3 -1.11776 0.00024 0.00000 0.00301 0.00294 -1.11482 D4 -3.12412 0.00062 0.00000 0.00184 0.00182 -3.12229 D5 0.99777 0.00008 0.00000 0.00420 0.00417 1.00194 D6 -1.00859 0.00045 0.00000 0.00303 0.00305 -1.00553 D7 0.28160 -0.00009 0.00000 -0.00117 -0.00114 0.28046 D8 2.44198 -0.00022 0.00000 -0.00423 -0.00416 2.43782 D9 1.19048 -0.00022 0.00000 0.00345 0.00352 1.19400 D10 -0.98538 -0.00015 0.00000 0.00555 0.00561 -0.97976 D11 -2.99070 -0.00018 0.00000 0.00593 0.00599 -2.98470 D12 1.63305 0.00005 0.00000 0.00371 0.00364 1.63669 D13 -0.54281 0.00011 0.00000 0.00580 0.00573 -0.53708 D14 -2.54814 0.00008 0.00000 0.00618 0.00611 -2.54202 D15 2.96547 0.00022 0.00000 0.00145 0.00145 2.96693 D16 0.78961 0.00029 0.00000 0.00355 0.00355 0.79316 D17 -1.21571 0.00026 0.00000 0.00393 0.00393 -1.21178 D18 -0.60243 -0.00026 0.00000 0.02065 0.02069 -0.58174 D19 -2.77829 -0.00020 0.00000 0.02275 0.02278 -2.75551 D20 1.49958 -0.00023 0.00000 0.02313 0.02316 1.52274 D21 -1.13023 -0.00005 0.00000 -0.00662 -0.00661 -1.13684 D22 1.81669 0.00015 0.00000 -0.00321 -0.00321 1.81348 D23 -1.23442 0.00003 0.00000 -0.00625 -0.00623 -1.24065 D24 1.71249 0.00024 0.00000 -0.00284 -0.00282 1.70967 D25 -2.95076 -0.00033 0.00000 -0.00077 -0.00076 -2.95153 D26 -0.00385 -0.00012 0.00000 0.00264 0.00264 -0.00121 D27 0.63682 0.00012 0.00000 -0.02064 -0.02067 0.61615 D28 -2.69945 0.00032 0.00000 -0.01723 -0.01726 -2.71672 D29 -3.12672 -0.00003 0.00000 0.00000 0.00000 -3.12672 D30 0.82701 0.00007 0.00000 -0.00029 -0.00033 0.82668 D31 -1.11932 -0.00053 0.00000 -0.00139 -0.00139 -1.12070 D32 1.11760 -0.00026 0.00000 0.00124 0.00125 1.11884 D33 -1.21186 -0.00016 0.00000 0.00095 0.00092 -1.21095 D34 3.12500 -0.00076 0.00000 -0.00015 -0.00014 3.12486 D35 -0.99624 -0.00013 0.00000 -0.00041 -0.00039 -0.99663 D36 2.95749 -0.00003 0.00000 -0.00069 -0.00072 2.95677 D37 1.01116 -0.00063 0.00000 -0.00179 -0.00178 1.00939 D38 0.99561 -0.00014 0.00000 -0.00446 -0.00447 0.99114 D39 3.00164 -0.00016 0.00000 -0.00598 -0.00598 2.99565 D40 -1.18062 -0.00014 0.00000 -0.00341 -0.00343 -1.18405 D41 -0.78105 -0.00022 0.00000 -0.00096 -0.00097 -0.78202 D42 1.22497 -0.00024 0.00000 -0.00248 -0.00248 1.22250 D43 -2.95728 -0.00022 0.00000 0.00008 0.00007 -2.95721 D44 2.78334 0.00020 0.00000 -0.01687 -0.01689 2.76646 D45 -1.49382 0.00018 0.00000 -0.01839 -0.01839 -1.51221 D46 0.60711 0.00020 0.00000 -0.01582 -0.01584 0.59127 D47 1.12856 0.00022 0.00000 0.00801 0.00799 1.13655 D48 -1.81893 0.00004 0.00000 0.00464 0.00463 -1.81431 D49 2.94874 0.00016 0.00000 0.00193 0.00192 2.95066 D50 0.00125 -0.00002 0.00000 -0.00143 -0.00144 -0.00019 D51 -0.63489 -0.00021 0.00000 0.01810 0.01812 -0.61676 D52 2.70081 -0.00040 0.00000 0.01473 0.01475 2.71557 D53 2.31252 0.00033 0.00000 -0.02398 -0.02395 2.28857 D54 1.24351 0.00001 0.00000 -0.03130 -0.03152 1.21199 D55 -1.45577 -0.00039 0.00000 0.01185 0.01205 -1.44372 D56 -2.52478 -0.00071 0.00000 0.00454 0.00448 -2.52030 D57 -0.00068 0.00004 0.00000 -0.00248 -0.00244 -0.00312 D58 1.83069 0.00035 0.00000 -0.02762 -0.02768 1.80301 D59 -1.92385 -0.00017 0.00000 0.00084 0.00086 -1.92299 D60 -1.83427 -0.00043 0.00000 0.03196 0.03201 -1.80225 D61 -0.00290 -0.00012 0.00000 0.00682 0.00678 0.00388 D62 2.52575 -0.00064 0.00000 0.03527 0.03531 2.56106 D63 1.92481 0.00004 0.00000 -0.00485 -0.00482 1.91999 D64 -2.52701 0.00035 0.00000 -0.02998 -0.03005 -2.55706 D65 0.00164 -0.00017 0.00000 -0.00153 -0.00152 0.00012 D66 1.88918 -0.00031 0.00000 0.00539 0.00535 1.89453 D67 -2.75919 0.00083 0.00000 -0.02288 -0.02285 -2.78204 D68 -0.10129 0.00010 0.00000 0.00616 0.00615 -0.09515 D69 -0.39164 0.00002 0.00000 0.00180 0.00176 -0.38988 D70 0.42963 -0.00078 0.00000 0.02284 0.02292 0.45255 D71 -0.90148 -0.00007 0.00000 0.00316 0.00311 -0.89838 D72 -1.89353 0.00007 0.00000 -0.00016 -0.00016 -1.89369 D73 0.09867 0.00016 0.00000 -0.00370 -0.00370 0.09496 D74 2.75819 -0.00043 0.00000 0.02025 0.02022 2.77841 D75 -0.00372 0.00004 0.00000 -0.00272 -0.00273 -0.00645 D76 2.17786 -0.00005 0.00000 -0.00412 -0.00416 2.17371 D77 -2.08992 -0.00015 0.00000 -0.00548 -0.00548 -2.09539 D78 -2.18610 0.00010 0.00000 -0.00199 -0.00199 -2.18808 D79 -0.00451 0.00000 0.00000 -0.00339 -0.00341 -0.00792 D80 2.01090 -0.00010 0.00000 -0.00474 -0.00473 2.00616 D81 2.08163 0.00018 0.00000 -0.00042 -0.00043 2.08121 D82 -2.01996 0.00008 0.00000 -0.00183 -0.00185 -2.02182 D83 -0.00456 -0.00002 0.00000 -0.00318 -0.00317 -0.00773 D84 0.55056 -0.00024 0.00000 -0.00171 -0.00167 0.54889 D85 -1.64592 -0.00020 0.00000 -0.00271 -0.00265 -1.64857 D86 2.58036 -0.00007 0.00000 -0.00167 -0.00164 2.57872 D87 -0.15767 -0.00024 0.00000 0.00734 0.00735 -0.15032 D88 -2.18041 -0.00020 0.00000 0.00726 0.00727 -2.17315 D89 1.88428 0.00008 0.00000 0.00707 0.00706 1.89134 D90 0.15870 0.00012 0.00000 -0.00833 -0.00832 0.15038 D91 2.18149 0.00013 0.00000 -0.00820 -0.00820 2.17329 D92 -1.88313 -0.00015 0.00000 -0.00812 -0.00811 -1.89124 D93 -0.00245 0.00009 0.00000 0.00066 0.00066 -0.00179 D94 2.94624 0.00027 0.00000 0.00436 0.00435 2.95059 D95 -2.95056 -0.00013 0.00000 -0.00307 -0.00306 -2.95363 D96 -0.00187 0.00006 0.00000 0.00063 0.00063 -0.00124 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.028962 0.001800 NO RMS Displacement 0.007018 0.001200 NO Predicted change in Energy= 3.184594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247309 -0.238857 -0.030104 2 6 0 0.247639 -2.952950 -0.030021 3 6 0 1.858481 -0.893812 -1.280710 4 1 0 1.525072 -0.175326 -2.005073 5 6 0 1.857590 -2.292536 -1.283999 6 1 0 1.525676 -3.005907 -2.013918 7 1 0 0.402240 -4.026172 -0.133336 8 1 0 0.399735 0.834982 -0.131725 9 6 0 -0.846290 -2.367385 -0.890853 10 1 0 -0.790553 -2.756107 -1.924394 11 1 0 -1.818287 -2.729849 -0.492201 12 6 0 -0.843447 -0.824775 -0.895013 13 1 0 -0.778074 -0.442381 -1.930490 14 1 0 -1.816870 -0.456198 -0.505965 15 8 0 2.987078 -2.759743 -0.577944 16 8 0 2.988483 -0.431014 -0.572706 17 6 0 3.646262 -1.597057 -0.007738 18 1 0 4.689597 -1.596848 -0.347198 19 1 0 3.487133 -1.599448 1.078523 20 6 0 0.641519 -0.891977 1.129357 21 6 0 0.642773 -2.299839 1.129041 22 1 0 1.105365 -0.346733 1.946115 23 1 0 1.108595 -2.844630 1.944957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714093 0.000000 3 C 2.142162 2.898117 0.000000 4 H 2.353130 3.639761 1.073353 0.000000 5 C 2.895316 2.144889 1.398728 2.261215 0.000000 6 H 3.636799 2.360515 2.260376 2.830595 1.073241 7 H 3.791888 1.089211 3.639888 4.426417 2.539205 8 H 1.089354 3.792349 2.537091 2.407600 3.637917 9 C 2.543123 1.510165 3.104705 3.416134 2.733338 10 H 3.316932 2.169156 3.301493 3.468294 2.763633 11 H 3.268832 2.128717 4.184663 4.471289 3.785533 12 C 1.510336 2.543189 2.730190 2.695162 3.098585 13 H 2.168939 3.311620 2.752712 2.319776 3.284470 14 H 2.129439 3.274522 3.781525 3.673525 4.180804 15 O 3.763154 2.800370 2.291138 3.294446 1.411574 16 O 2.800961 3.763893 1.411509 2.063644 2.291314 17 C 3.660341 3.659178 2.304598 3.241931 2.304752 18 H 4.656030 4.655170 3.062830 3.844931 3.062980 19 H 3.684660 3.681733 2.952357 3.922547 2.952506 20 C 1.387919 2.397272 2.699893 3.334503 3.043794 21 C 2.397427 1.387844 3.043313 3.887760 2.701591 22 H 2.157160 3.381298 3.358404 3.977112 3.845208 23 H 3.381233 2.157201 3.843560 4.785539 3.360351 6 7 8 9 10 6 H 0.000000 7 H 2.416535 0.000000 8 H 4.422988 4.861155 0.000000 9 C 2.700965 2.210030 3.519092 0.000000 10 H 2.331380 2.498741 4.186451 1.105631 0.000000 11 H 3.684280 2.596147 4.213975 1.111342 1.762981 12 C 3.409110 3.518640 2.209729 1.542618 2.189171 13 H 3.447592 4.179290 2.500889 2.188867 2.313768 14 H 4.466268 4.219954 2.592400 2.177796 2.890475 15 O 2.063568 2.912543 4.451460 3.866079 4.010416 16 O 3.293474 4.450490 2.915275 4.307695 4.638344 17 C 3.241374 4.054634 4.058340 4.642879 4.970141 18 H 3.843670 4.932422 4.935904 5.615634 5.819234 19 H 3.922834 4.107816 4.113779 4.821485 5.352940 20 C 3.889809 3.387452 2.152017 2.910611 3.853727 21 C 3.340096 2.152133 3.387580 2.510347 3.403832 22 H 4.788500 4.284481 2.492345 3.992540 4.937654 23 H 3.984051 2.492846 4.284231 3.477234 4.311204 11 12 13 14 15 11 H 0.000000 12 C 2.177585 0.000000 13 H 2.895381 1.105763 0.000000 14 H 2.273693 1.111197 1.763110 0.000000 15 O 4.806223 4.303202 4.623409 5.328171 0.000000 16 O 5.328805 3.865568 4.003831 4.805882 2.328735 17 C 5.601716 4.641246 4.960343 5.603178 1.453099 18 H 6.607366 5.613446 5.808187 6.607602 2.074643 19 H 5.647341 4.821709 5.346489 5.652439 2.083319 20 C 3.472445 2.511517 3.402947 2.984604 3.450372 21 C 2.978280 2.912294 3.850933 3.481680 2.936166 22 H 4.491366 3.478275 4.310980 3.816298 3.966653 23 H 3.810453 3.994460 4.934512 4.502218 3.146574 16 17 18 19 20 16 O 0.000000 17 C 1.453106 0.000000 18 H 2.074563 1.097170 0.000000 19 H 2.083373 1.097858 1.865103 0.000000 20 C 2.935600 3.289165 4.366233 2.932680 0.000000 21 C 3.448305 3.287418 4.364661 2.929758 1.407862 22 H 3.146061 3.440496 4.434952 2.827513 1.086064 23 H 3.962089 3.436454 4.431085 2.821104 2.167076 21 22 23 21 C 0.000000 22 H 2.167077 0.000000 23 H 1.086051 2.497900 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991846 1.356799 0.291962 2 6 0 -0.992389 -1.357294 0.291117 3 6 0 0.623852 0.701750 -0.952741 4 1 0 0.293428 1.420591 -1.678119 5 6 0 0.622523 -0.696972 -0.956513 6 1 0 0.293154 -1.409987 -1.687931 7 1 0 -0.837743 -2.430530 0.188023 8 1 0 -0.838689 2.430623 0.191289 9 6 0 -2.082854 -0.771081 -0.573661 10 1 0 -2.023318 -1.159469 -1.607116 11 1 0 -3.056474 -1.133367 -0.178827 12 6 0 -2.079498 0.771529 -0.577282 13 1 0 -2.010071 1.154255 -1.612372 14 1 0 -3.054272 1.140288 -0.191807 15 8 0 1.749172 -1.164785 -0.246333 16 8 0 1.751308 1.163941 -0.240293 17 6 0 2.406561 -0.002507 0.326769 18 1 0 3.451178 -0.002519 -0.008727 19 1 0 2.243307 -0.005218 1.412417 20 6 0 -0.602251 0.703156 1.452689 21 6 0 -0.601449 -0.704706 1.451895 22 1 0 -0.141335 1.247972 2.271388 23 1 0 -0.138904 -1.249926 2.269387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536235 1.0805367 0.9933523 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0962746024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001909 0.000849 -0.000571 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615249507229E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 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 -0.000558745 0.000125812 0.000490615 2 6 -0.000438506 -0.000030632 0.000354487 3 6 0.000385654 -0.000141800 -0.000414029 4 1 0.000175361 -0.000095741 -0.000092424 5 6 0.000526642 0.000210294 -0.000402265 6 1 -0.000070599 0.000005669 0.000105849 7 1 0.000038469 0.000039827 -0.000025824 8 1 0.000017735 -0.000051077 0.000015157 9 6 0.000096090 0.000004485 0.000023772 10 1 0.000011874 0.000011171 -0.000009922 11 1 0.000008152 -0.000020653 -0.000013621 12 6 0.000152218 -0.000046152 0.000035322 13 1 -0.000064831 0.000022696 0.000015565 14 1 0.000012495 0.000007187 0.000013437 15 8 -0.000093826 0.000053005 -0.000018923 16 8 -0.000138597 -0.000070798 0.000000417 17 6 -0.000017330 -0.000014280 0.000030067 18 1 0.000005185 -0.000001933 0.000012595 19 1 -0.000016335 0.000000978 -0.000008492 20 6 -0.000070084 0.000698990 -0.000057063 21 6 -0.000043174 -0.000707947 -0.000038621 22 1 0.000040185 0.000014163 -0.000007704 23 1 0.000041965 -0.000013267 -0.000008394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707947 RMS 0.000203907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581790 RMS 0.000071660 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07111 0.00111 0.00256 0.00489 0.00563 Eigenvalues --- 0.00849 0.00937 0.01008 0.01263 0.01410 Eigenvalues --- 0.01615 0.01693 0.01846 0.02223 0.02308 Eigenvalues --- 0.02427 0.02521 0.02713 0.02940 0.03082 Eigenvalues --- 0.03456 0.04025 0.04371 0.04794 0.05119 Eigenvalues --- 0.05225 0.05673 0.06327 0.06797 0.06912 Eigenvalues --- 0.07165 0.07818 0.08521 0.08900 0.09899 Eigenvalues --- 0.10196 0.10383 0.10476 0.12717 0.18997 Eigenvalues --- 0.21216 0.22205 0.22798 0.23882 0.24081 Eigenvalues --- 0.24661 0.25112 0.25172 0.26297 0.26732 Eigenvalues --- 0.26873 0.27498 0.28117 0.28625 0.30763 Eigenvalues --- 0.32261 0.32403 0.35515 0.36459 0.42061 Eigenvalues --- 0.54592 0.54850 0.61102 Eigenvectors required to have negative eigenvalues: R6 R1 D62 D64 A21 1 0.56870 0.44442 0.19308 -0.16890 0.15835 D60 D67 D58 D70 D74 1 0.15074 -0.14874 -0.14780 0.12986 0.12769 RFO step: Lambda0=6.034509807D-06 Lambda=-6.76764529D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208639 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04810 0.00034 0.00000 -0.00077 -0.00078 4.04732 R2 4.44677 0.00019 0.00000 0.00724 0.00724 4.45401 R3 2.05858 -0.00009 0.00000 -0.00019 -0.00019 2.05839 R4 2.85412 -0.00008 0.00000 -0.00047 -0.00047 2.85365 R5 2.62279 -0.00012 0.00000 0.00088 0.00088 2.62367 R6 4.05325 0.00043 0.00000 -0.00501 -0.00501 4.04824 R7 2.05831 -0.00003 0.00000 0.00000 0.00000 2.05831 R8 2.85380 -0.00009 0.00000 -0.00010 -0.00010 2.85370 R9 2.62264 -0.00011 0.00000 0.00104 0.00104 2.62369 R10 2.02834 -0.00011 0.00000 -0.00021 -0.00021 2.02814 R11 2.64321 -0.00012 0.00000 0.00117 0.00116 2.64438 R12 2.66737 -0.00012 0.00000 -0.00027 -0.00027 2.66710 R13 4.54970 0.00012 0.00000 0.00817 0.00817 4.55787 R14 4.38374 0.00003 0.00000 0.00616 0.00617 4.38991 R15 2.02813 -0.00005 0.00000 -0.00003 -0.00003 2.02810 R16 2.66749 -0.00010 0.00000 -0.00022 -0.00022 2.66727 R17 2.08934 0.00001 0.00000 0.00012 0.00012 2.08946 R18 2.10013 -0.00001 0.00000 -0.00009 -0.00009 2.10004 R19 2.91513 0.00002 0.00000 -0.00013 -0.00013 2.91499 R20 2.08959 0.00001 0.00000 0.00006 0.00006 2.08965 R21 2.09986 0.00000 0.00000 0.00005 0.00005 2.09990 R22 2.74596 -0.00003 0.00000 -0.00006 -0.00006 2.74590 R23 2.74597 -0.00001 0.00000 0.00001 0.00001 2.74599 R24 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 R25 2.07465 -0.00001 0.00000 -0.00002 -0.00002 2.07463 R26 2.66047 0.00058 0.00000 0.00018 0.00018 2.66066 R27 2.05236 0.00002 0.00000 -0.00008 -0.00008 2.05228 R28 2.05234 0.00002 0.00000 -0.00009 -0.00009 2.05225 A1 1.71296 -0.00004 0.00000 -0.00039 -0.00039 1.71257 A2 1.66117 -0.00006 0.00000 0.00012 0.00012 1.66129 A3 1.70137 0.00005 0.00000 0.00098 0.00098 1.70236 A4 1.49272 -0.00001 0.00000 -0.00036 -0.00036 1.49235 A5 2.16472 -0.00001 0.00000 0.00041 0.00041 2.16513 A6 2.01534 0.00003 0.00000 0.00039 0.00039 2.01573 A7 2.09678 -0.00002 0.00000 -0.00031 -0.00031 2.09647 A8 2.09551 0.00001 0.00000 -0.00039 -0.00039 2.09512 A9 1.71266 -0.00001 0.00000 -0.00060 -0.00060 1.71207 A10 1.66199 -0.00006 0.00000 0.00036 0.00036 1.66235 A11 1.70082 0.00004 0.00000 0.00154 0.00154 1.70236 A12 2.01618 0.00002 0.00000 -0.00002 -0.00002 2.01616 A13 2.09727 -0.00003 0.00000 -0.00063 -0.00063 2.09665 A14 2.09419 0.00003 0.00000 0.00010 0.00010 2.09429 A15 1.88245 0.00003 0.00000 0.00010 0.00010 1.88255 A16 1.78139 -0.00005 0.00000 -0.00273 -0.00273 1.77866 A17 2.30177 0.00002 0.00000 -0.00171 -0.00171 2.30006 A18 1.94734 0.00000 0.00000 0.00072 0.00072 1.94806 A19 1.90664 0.00001 0.00000 -0.00025 -0.00025 1.90638 A20 0.96526 -0.00004 0.00000 -0.00168 -0.00168 0.96358 A21 1.47161 0.00006 0.00000 -0.00460 -0.00460 1.46701 A22 1.78200 0.00001 0.00000 -0.00168 -0.00170 1.78031 A23 1.11434 -0.00004 0.00000 -0.00237 -0.00237 1.11197 A24 1.88284 -0.00001 0.00000 -0.00027 -0.00027 1.88257 A25 1.53161 -0.00001 0.00000 0.00125 0.00125 1.53286 A26 1.77855 -0.00005 0.00000 -0.00026 -0.00026 1.77829 A27 2.30028 0.00000 0.00000 -0.00058 -0.00058 2.29970 A28 1.90635 0.00004 0.00000 -0.00019 -0.00019 1.90616 A29 1.94727 0.00000 0.00000 0.00036 0.00036 1.94763 A30 1.93908 0.00000 0.00000 -0.00016 -0.00016 1.93891 A31 1.87823 -0.00003 0.00000 0.00049 0.00049 1.87872 A32 1.96920 0.00004 0.00000 -0.00027 -0.00028 1.96892 A33 1.83874 0.00000 0.00000 -0.00018 -0.00018 1.83855 A34 1.92727 -0.00003 0.00000 -0.00027 -0.00026 1.92700 A35 1.90575 0.00002 0.00000 0.00044 0.00044 1.90619 A36 1.96896 0.00005 0.00000 -0.00007 -0.00007 1.96888 A37 1.93843 0.00000 0.00000 0.00003 0.00003 1.93846 A38 1.87914 -0.00003 0.00000 0.00001 0.00001 1.87915 A39 1.92672 -0.00003 0.00000 -0.00002 -0.00001 1.92670 A40 1.90618 0.00001 0.00000 0.00023 0.00023 1.90641 A41 1.83894 0.00000 0.00000 -0.00019 -0.00019 1.83876 A42 1.69977 0.00003 0.00000 -0.00044 -0.00044 1.69933 A43 1.86966 -0.00002 0.00000 0.00014 0.00014 1.86980 A44 1.86953 0.00000 0.00000 0.00021 0.00021 1.86974 A45 1.85892 -0.00003 0.00000 -0.00005 -0.00005 1.85887 A46 1.88612 0.00001 0.00000 -0.00006 -0.00006 1.88606 A47 1.89733 0.00000 0.00000 0.00011 0.00011 1.89744 A48 1.88600 0.00002 0.00000 0.00003 0.00003 1.88604 A49 1.89740 0.00000 0.00000 -0.00003 -0.00003 1.89737 A50 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03081 A51 2.06081 -0.00005 0.00000 -0.00051 -0.00051 2.06030 A52 2.10983 0.00001 0.00000 0.00003 0.00003 2.10986 A53 2.09650 0.00004 0.00000 0.00040 0.00040 2.09690 A54 2.06069 -0.00007 0.00000 -0.00052 -0.00052 2.06017 A55 2.11003 0.00002 0.00000 -0.00004 -0.00004 2.10999 A56 2.09652 0.00004 0.00000 0.00043 0.00043 2.09695 D1 3.13173 0.00002 0.00000 -0.00205 -0.00205 3.12968 D2 1.12425 0.00002 0.00000 -0.00056 -0.00056 1.12369 D3 -1.11482 0.00003 0.00000 -0.00169 -0.00169 -1.11651 D4 -3.12229 0.00004 0.00000 -0.00020 -0.00020 -3.12249 D5 1.00194 0.00004 0.00000 -0.00188 -0.00188 1.00006 D6 -1.00553 0.00005 0.00000 -0.00039 -0.00039 -1.00593 D7 0.28046 0.00002 0.00000 0.00166 0.00167 0.28213 D8 2.43782 0.00002 0.00000 0.00104 0.00104 2.43886 D9 1.19400 0.00001 0.00000 -0.00260 -0.00260 1.19140 D10 -0.97976 0.00002 0.00000 -0.00255 -0.00255 -0.98231 D11 -2.98470 0.00003 0.00000 -0.00235 -0.00235 -2.98706 D12 1.63669 -0.00003 0.00000 -0.00363 -0.00363 1.63305 D13 -0.53708 -0.00002 0.00000 -0.00358 -0.00358 -0.54066 D14 -2.54202 -0.00001 0.00000 -0.00338 -0.00338 -2.54540 D15 2.96693 -0.00006 0.00000 -0.00291 -0.00291 2.96402 D16 0.79316 -0.00005 0.00000 -0.00285 -0.00286 0.79030 D17 -1.21178 -0.00004 0.00000 -0.00265 -0.00266 -1.21444 D18 -0.58174 -0.00001 0.00000 -0.00375 -0.00375 -0.58549 D19 -2.75551 -0.00001 0.00000 -0.00370 -0.00370 -2.75920 D20 1.52274 0.00001 0.00000 -0.00350 -0.00350 1.51924 D21 -1.13684 0.00001 0.00000 0.00072 0.00072 -1.13612 D22 1.81348 -0.00001 0.00000 0.00026 0.00026 1.81374 D23 -1.24065 -0.00001 0.00000 0.00191 0.00191 -1.23874 D24 1.70967 -0.00003 0.00000 0.00145 0.00145 1.71112 D25 -2.95153 0.00004 0.00000 0.00065 0.00065 -2.95088 D26 -0.00121 0.00002 0.00000 0.00019 0.00019 -0.00102 D27 0.61615 -0.00002 0.00000 0.00137 0.00137 0.61752 D28 -2.71672 -0.00004 0.00000 0.00091 0.00091 -2.71581 D29 -3.12672 -0.00002 0.00000 -0.00149 -0.00149 -3.12821 D30 0.82668 -0.00001 0.00000 -0.00131 -0.00131 0.82536 D31 -1.12070 0.00000 0.00000 -0.00193 -0.00193 -1.12264 D32 1.11884 -0.00002 0.00000 -0.00144 -0.00144 1.11740 D33 -1.21095 -0.00001 0.00000 -0.00126 -0.00126 -1.21221 D34 3.12486 0.00000 0.00000 -0.00188 -0.00188 3.12298 D35 -0.99663 -0.00004 0.00000 -0.00191 -0.00191 -0.99854 D36 2.95677 -0.00003 0.00000 -0.00173 -0.00173 2.95504 D37 1.00939 -0.00003 0.00000 -0.00235 -0.00235 1.00704 D38 0.99114 -0.00002 0.00000 -0.00335 -0.00335 0.98778 D39 2.99565 -0.00003 0.00000 -0.00338 -0.00338 2.99228 D40 -1.18405 0.00000 0.00000 -0.00266 -0.00267 -1.18672 D41 -0.78202 0.00002 0.00000 -0.00286 -0.00286 -0.78488 D42 1.22250 0.00001 0.00000 -0.00288 -0.00288 1.21961 D43 -2.95721 0.00004 0.00000 -0.00217 -0.00217 -2.95938 D44 2.76646 0.00000 0.00000 -0.00131 -0.00131 2.76515 D45 -1.51221 -0.00001 0.00000 -0.00133 -0.00133 -1.51354 D46 0.59127 0.00002 0.00000 -0.00062 -0.00062 0.59065 D47 1.13655 -0.00002 0.00000 -0.00029 -0.00030 1.13625 D48 -1.81431 0.00000 0.00000 0.00041 0.00041 -1.81390 D49 2.95066 -0.00002 0.00000 -0.00021 -0.00021 2.95046 D50 -0.00019 0.00000 0.00000 0.00049 0.00049 0.00031 D51 -0.61676 0.00002 0.00000 -0.00168 -0.00168 -0.61844 D52 2.71557 0.00004 0.00000 -0.00098 -0.00098 2.71459 D53 2.28857 -0.00002 0.00000 0.00393 0.00393 2.29250 D54 1.21199 0.00000 0.00000 0.00740 0.00739 1.21938 D55 -1.44372 0.00003 0.00000 0.00140 0.00140 -1.44232 D56 -2.52030 0.00006 0.00000 0.00487 0.00486 -2.51543 D57 -0.00312 0.00000 0.00000 0.00219 0.00220 -0.00093 D58 1.80301 -0.00004 0.00000 0.00343 0.00343 1.80644 D59 -1.92299 0.00004 0.00000 0.00272 0.00272 -1.92027 D60 -1.80225 0.00001 0.00000 -0.00327 -0.00327 -1.80552 D61 0.00388 -0.00002 0.00000 -0.00204 -0.00204 0.00184 D62 2.56106 0.00006 0.00000 -0.00275 -0.00274 2.55832 D63 1.91999 -0.00004 0.00000 -0.00104 -0.00104 1.91895 D64 -2.55706 -0.00007 0.00000 0.00019 0.00019 -2.55688 D65 0.00012 0.00001 0.00000 -0.00052 -0.00052 -0.00040 D66 1.89453 0.00000 0.00000 -0.00140 -0.00140 1.89313 D67 -2.78204 -0.00006 0.00000 0.00244 0.00244 -2.77960 D68 -0.09515 -0.00001 0.00000 -0.00011 -0.00011 -0.09526 D69 -0.38988 -0.00001 0.00000 -0.00226 -0.00226 -0.39214 D70 0.45255 0.00007 0.00000 -0.00729 -0.00729 0.44526 D71 -0.89838 0.00002 0.00000 -0.00209 -0.00209 -0.90047 D72 -1.89369 0.00002 0.00000 0.00143 0.00143 -1.89225 D73 0.09496 0.00000 0.00000 0.00093 0.00093 0.09589 D74 2.77841 0.00006 0.00000 0.00008 0.00008 2.77849 D75 -0.00645 0.00000 0.00000 0.00308 0.00308 -0.00338 D76 2.17371 0.00002 0.00000 0.00305 0.00305 2.17675 D77 -2.09539 0.00000 0.00000 0.00295 0.00295 -2.09245 D78 -2.18808 0.00000 0.00000 0.00370 0.00371 -2.18438 D79 -0.00792 0.00002 0.00000 0.00368 0.00368 -0.00424 D80 2.00616 0.00000 0.00000 0.00358 0.00358 2.00974 D81 2.08121 0.00000 0.00000 0.00382 0.00382 2.08503 D82 -2.02182 0.00002 0.00000 0.00380 0.00379 -2.01803 D83 -0.00773 0.00001 0.00000 0.00369 0.00369 -0.00404 D84 0.54889 0.00005 0.00000 0.00376 0.00376 0.55265 D85 -1.64857 0.00001 0.00000 0.00384 0.00384 -1.64473 D86 2.57872 0.00001 0.00000 0.00369 0.00369 2.58240 D87 -0.15032 0.00000 0.00000 -0.00098 -0.00098 -0.15131 D88 -2.17315 -0.00001 0.00000 -0.00096 -0.00096 -2.17411 D89 1.89134 -0.00002 0.00000 -0.00099 -0.00099 1.89035 D90 0.15038 0.00000 0.00000 0.00068 0.00068 0.15107 D91 2.17329 0.00001 0.00000 0.00060 0.00060 2.17388 D92 -1.89124 0.00002 0.00000 0.00060 0.00060 -1.89064 D93 -0.00179 -0.00001 0.00000 0.00127 0.00127 -0.00052 D94 2.95059 -0.00003 0.00000 0.00052 0.00052 2.95111 D95 -2.95363 0.00002 0.00000 0.00178 0.00178 -2.95185 D96 -0.00124 0.00000 0.00000 0.00102 0.00102 -0.00022 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.009979 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-3.665247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248712 -0.238868 -0.030192 2 6 0 0.248887 -2.952277 -0.031063 3 6 0 1.857319 -0.894962 -1.282795 4 1 0 1.525680 -0.179053 -2.010354 5 6 0 1.856994 -2.294306 -1.284155 6 1 0 1.526263 -3.008342 -2.013934 7 1 0 0.403236 -4.025535 -0.134352 8 1 0 0.402246 0.834677 -0.132159 9 6 0 -0.845186 -2.366607 -0.891547 10 1 0 -0.787942 -2.753319 -1.925830 11 1 0 -1.817186 -2.730989 -0.494791 12 6 0 -0.843631 -0.824060 -0.893151 13 1 0 -0.781206 -0.439897 -1.928188 14 1 0 -1.816349 -0.456691 -0.501139 15 8 0 2.986128 -2.759786 -0.576622 16 8 0 2.986225 -0.431116 -0.574011 17 6 0 3.643638 -1.596144 -0.006511 18 1 0 4.687576 -1.595802 -0.344114 19 1 0 3.482583 -1.597317 1.079457 20 6 0 0.643092 -0.891975 1.129777 21 6 0 0.643512 -2.299934 1.129265 22 1 0 1.107764 -0.346766 1.946029 23 1 0 1.108670 -2.845496 1.944983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713409 0.000000 3 C 2.141750 2.895933 0.000000 4 H 2.356961 3.638483 1.073243 0.000000 5 C 2.895483 2.142236 1.399344 2.260847 0.000000 6 H 3.638317 2.359366 2.260649 2.829291 1.073223 7 H 3.791250 1.089209 3.637825 4.424329 2.536260 8 H 1.089252 3.791406 2.536307 2.411923 3.637846 9 C 2.542797 1.510113 3.101991 3.414400 2.731510 10 H 3.315202 2.169042 3.296118 3.462201 2.760096 11 H 3.270237 2.129007 4.182574 4.470353 3.783303 12 C 1.510086 2.542853 2.729832 2.697742 3.099659 13 H 2.168763 3.312436 2.754166 2.323040 3.288421 14 H 2.129252 3.273244 3.781389 3.677495 4.181315 15 O 3.761258 2.797709 2.291388 3.293733 1.411459 16 O 2.797620 3.760860 1.411367 2.063930 2.291494 17 C 3.656266 3.655684 2.304668 3.241802 2.304755 18 H 4.652240 4.651880 3.063112 3.844622 3.063295 19 H 3.678945 3.677766 2.952122 3.922738 2.952117 20 C 1.388385 2.397456 2.700901 3.338809 3.044201 21 C 2.397541 1.388395 3.043897 3.890188 2.701327 22 H 2.157560 3.381605 3.359711 3.981927 3.845561 23 H 3.381620 2.157635 3.844946 4.788372 3.360228 6 7 8 9 10 6 H 0.000000 7 H 2.414270 0.000000 8 H 4.424171 4.860213 0.000000 9 C 2.700990 2.209966 3.518661 0.000000 10 H 2.329880 2.499367 4.184199 1.105697 0.000000 11 H 3.682847 2.595388 4.215608 1.111293 1.762871 12 C 3.412278 3.518508 2.209689 1.542549 2.188966 13 H 3.453791 4.180617 2.500164 2.188819 2.313434 14 H 4.469063 4.218737 2.593442 2.177924 2.891690 15 O 2.063699 2.910164 4.449063 3.864290 4.007993 16 O 3.293472 4.448032 2.911085 4.304262 4.632967 17 C 3.241501 4.051973 4.053554 4.639660 4.966059 18 H 3.844147 4.929825 4.931147 5.612957 5.815752 19 H 3.922658 4.105113 4.107443 4.817287 5.348409 20 C 3.891262 3.387441 2.152166 2.911231 3.853466 21 C 3.340777 2.152245 3.387504 2.510846 3.404148 22 H 4.789617 4.284587 2.492475 3.993195 4.937256 23 H 3.984210 2.492742 4.284534 3.477470 4.311477 11 12 13 14 15 11 H 0.000000 12 C 2.177815 0.000000 13 H 2.894302 1.105794 0.000000 14 H 2.274307 1.111222 1.763030 0.000000 15 O 4.804097 4.302822 4.626167 5.326700 0.000000 16 O 5.326204 3.863166 4.003425 4.803195 2.328672 17 C 5.598828 4.638731 4.960745 5.599506 1.453069 18 H 6.604792 5.611709 5.809732 6.604792 2.074571 19 H 5.643671 4.817182 5.344666 5.646060 2.083363 20 C 3.474789 2.511413 3.403550 2.982987 3.448237 21 C 2.979664 2.912038 3.851958 3.479465 2.934172 22 H 4.494158 3.478031 4.311200 3.814598 3.964175 23 H 3.811331 3.994082 4.935585 4.499516 3.144946 16 17 18 19 20 16 O 0.000000 17 C 1.453113 0.000000 18 H 2.074594 1.097171 0.000000 19 H 2.083352 1.097846 1.865091 0.000000 20 C 2.933524 3.284856 4.361833 2.926218 0.000000 21 C 3.447019 3.284214 4.361319 2.925146 1.407960 22 H 3.144254 3.435696 4.429436 2.820388 1.086020 23 H 3.962294 3.434424 4.428348 2.818253 2.167388 21 22 23 21 C 0.000000 22 H 2.167371 0.000000 23 H 1.086005 2.498730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990632 1.356634 0.291394 2 6 0 -0.990438 -1.356775 0.291099 3 6 0 0.622413 0.700284 -0.955355 4 1 0 0.293354 1.416036 -1.684238 5 6 0 0.622101 -0.699060 -0.956419 6 1 0 0.293965 -1.413253 -1.687215 7 1 0 -0.835718 -2.430055 0.188587 8 1 0 -0.836743 2.430158 0.189744 9 6 0 -2.081455 -0.771294 -0.573385 10 1 0 -2.020540 -1.158226 -1.607377 11 1 0 -3.054854 -1.135598 -0.180003 12 6 0 -2.079903 0.771252 -0.575311 13 1 0 -2.013808 1.155196 -1.610202 14 1 0 -3.054007 1.138699 -0.186831 15 8 0 1.748720 -1.164383 -0.244786 16 8 0 1.748795 1.164288 -0.242669 17 6 0 2.404196 -0.000616 0.327408 18 1 0 3.449326 -0.000339 -0.006490 19 1 0 2.239290 -0.001559 1.412798 20 6 0 -0.600366 0.703776 1.452894 21 6 0 -0.599937 -0.704183 1.452681 22 1 0 -0.138595 1.249161 2.270673 23 1 0 -0.137672 -1.249569 2.270161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531691 1.0816243 0.9944642 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1513002989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000352 -0.000178 -0.000155 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615299614498E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9998 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 -0.000064966 -0.000003789 0.000185278 2 6 -0.000046734 0.000041289 0.000129003 3 6 -0.000008891 -0.000097418 -0.000003199 4 1 0.000129819 -0.000019003 -0.000061445 5 6 0.000047286 0.000116638 -0.000008338 6 1 0.000024460 0.000006248 -0.000000475 7 1 -0.000004586 0.000001691 0.000004542 8 1 0.000006053 -0.000003091 0.000016124 9 6 0.000013302 -0.000017462 -0.000000923 10 1 -0.000003017 -0.000004047 0.000002568 11 1 0.000004995 0.000005697 0.000006831 12 6 -0.000001008 -0.000015070 -0.000027608 13 1 -0.000057671 0.000017350 0.000021272 14 1 -0.000000806 -0.000014079 0.000011745 15 8 0.000016613 0.000009694 -0.000022959 16 8 0.000027782 -0.000019786 -0.000042340 17 6 0.000004096 -0.000001563 -0.000009804 18 1 0.000002546 -0.000000954 0.000009165 19 1 -0.000008765 0.000000496 -0.000003292 20 6 -0.000041473 0.000081324 -0.000103955 21 6 -0.000025056 -0.000084347 -0.000099936 22 1 -0.000012974 0.000003545 0.000002078 23 1 -0.000001005 -0.000003362 -0.000004330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185278 RMS 0.000047215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120964 RMS 0.000018826 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07035 0.00036 0.00272 0.00492 0.00561 Eigenvalues --- 0.00753 0.00922 0.01002 0.01212 0.01406 Eigenvalues --- 0.01539 0.01703 0.01845 0.02219 0.02310 Eigenvalues --- 0.02438 0.02555 0.02720 0.02946 0.03085 Eigenvalues --- 0.03455 0.04029 0.04371 0.04794 0.05120 Eigenvalues --- 0.05224 0.05673 0.06326 0.06794 0.06911 Eigenvalues --- 0.07166 0.07818 0.08521 0.08900 0.09897 Eigenvalues --- 0.10200 0.10382 0.10476 0.12717 0.18995 Eigenvalues --- 0.21212 0.22203 0.22799 0.23882 0.24082 Eigenvalues --- 0.24663 0.25112 0.25172 0.26299 0.26732 Eigenvalues --- 0.26873 0.27498 0.28117 0.28627 0.30762 Eigenvalues --- 0.32261 0.32405 0.35520 0.36505 0.42074 Eigenvalues --- 0.54592 0.54849 0.61140 Eigenvectors required to have negative eigenvalues: R6 R1 D62 D64 A21 1 0.56550 0.45060 0.19124 -0.17259 0.15212 D60 D67 D58 R2 D74 1 0.14788 -0.14700 -0.14595 0.13276 0.13119 RFO step: Lambda0=1.707897062D-07 Lambda=-2.33007298D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00418009 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04732 0.00006 0.00000 0.00255 0.00254 4.04986 R2 4.45401 0.00005 0.00000 0.00310 0.00309 4.45710 R3 2.05839 -0.00001 0.00000 -0.00013 -0.00013 2.05826 R4 2.85365 0.00000 0.00000 -0.00001 -0.00002 2.85363 R5 2.62367 -0.00012 0.00000 -0.00003 -0.00003 2.62363 R6 4.04824 0.00009 0.00000 -0.00206 -0.00206 4.04618 R7 2.05831 0.00000 0.00000 0.00012 0.00012 2.05843 R8 2.85370 -0.00002 0.00000 0.00011 0.00011 2.85381 R9 2.62369 -0.00012 0.00000 0.00010 0.00010 2.62379 R10 2.02814 -0.00001 0.00000 -0.00023 -0.00024 2.02790 R11 2.64438 -0.00008 0.00000 0.00023 0.00022 2.64459 R12 2.66710 0.00000 0.00000 0.00007 0.00007 2.66716 R13 4.55787 0.00003 0.00000 0.00297 0.00298 4.56085 R14 4.38991 0.00006 0.00000 0.01801 0.01802 4.40792 R15 2.02810 -0.00001 0.00000 0.00008 0.00008 2.02817 R16 2.66727 0.00000 0.00000 0.00017 0.00017 2.66744 R17 2.08946 0.00000 0.00000 0.00007 0.00007 2.08954 R18 2.10004 0.00000 0.00000 -0.00010 -0.00010 2.09994 R19 2.91499 -0.00001 0.00000 -0.00004 -0.00004 2.91496 R20 2.08965 0.00000 0.00000 -0.00025 -0.00025 2.08940 R21 2.09990 0.00000 0.00000 0.00024 0.00024 2.10014 R22 2.74590 -0.00002 0.00000 -0.00014 -0.00014 2.74576 R23 2.74599 -0.00002 0.00000 -0.00013 -0.00013 2.74586 R24 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07334 R25 2.07463 0.00000 0.00000 0.00001 0.00001 2.07464 R26 2.66066 0.00004 0.00000 -0.00031 -0.00030 2.66035 R27 2.05228 0.00000 0.00000 0.00001 0.00001 2.05229 R28 2.05225 0.00000 0.00000 0.00005 0.00005 2.05230 A1 1.71257 -0.00001 0.00000 -0.00122 -0.00121 1.71136 A2 1.66129 0.00000 0.00000 0.00221 0.00220 1.66349 A3 1.70236 0.00000 0.00000 -0.00090 -0.00089 1.70146 A4 1.49235 0.00001 0.00000 0.00132 0.00131 1.49366 A5 2.16513 -0.00001 0.00000 -0.00099 -0.00099 2.16414 A6 2.01573 0.00001 0.00000 0.00075 0.00075 2.01648 A7 2.09647 0.00000 0.00000 0.00045 0.00044 2.09691 A8 2.09512 -0.00001 0.00000 -0.00122 -0.00122 2.09391 A9 1.71207 0.00000 0.00000 0.00128 0.00128 1.71334 A10 1.66235 0.00001 0.00000 -0.00044 -0.00045 1.66190 A11 1.70236 0.00000 0.00000 -0.00058 -0.00058 1.70178 A12 2.01616 -0.00001 0.00000 -0.00070 -0.00069 2.01547 A13 2.09665 0.00000 0.00000 -0.00037 -0.00037 2.09627 A14 2.09429 0.00000 0.00000 0.00098 0.00097 2.09527 A15 1.88255 0.00000 0.00000 0.00008 0.00008 1.88263 A16 1.77866 0.00002 0.00000 -0.00015 -0.00015 1.77851 A17 2.30006 0.00001 0.00000 0.00002 0.00000 2.30007 A18 1.94806 -0.00001 0.00000 -0.00024 -0.00023 1.94783 A19 1.90638 0.00000 0.00000 -0.00005 -0.00005 1.90633 A20 0.96358 -0.00001 0.00000 -0.00228 -0.00229 0.96129 A21 1.46701 0.00001 0.00000 -0.00129 -0.00129 1.46571 A22 1.78031 0.00000 0.00000 0.00259 0.00256 1.78287 A23 1.11197 -0.00001 0.00000 -0.00363 -0.00363 1.10834 A24 1.88257 -0.00001 0.00000 -0.00016 -0.00016 1.88241 A25 1.53286 0.00000 0.00000 -0.00017 -0.00017 1.53270 A26 1.77829 0.00002 0.00000 0.00295 0.00295 1.78124 A27 2.29970 0.00000 0.00000 -0.00004 -0.00004 2.29966 A28 1.90616 0.00001 0.00000 -0.00022 -0.00022 1.90594 A29 1.94763 -0.00001 0.00000 -0.00095 -0.00095 1.94668 A30 1.93891 0.00000 0.00000 -0.00028 -0.00027 1.93864 A31 1.87872 0.00000 0.00000 0.00040 0.00041 1.87913 A32 1.96892 -0.00001 0.00000 0.00006 0.00005 1.96897 A33 1.83855 0.00000 0.00000 -0.00011 -0.00011 1.83844 A34 1.92700 0.00001 0.00000 0.00000 0.00000 1.92701 A35 1.90619 0.00000 0.00000 -0.00007 -0.00007 1.90612 A36 1.96888 0.00000 0.00000 -0.00002 -0.00004 1.96885 A37 1.93846 0.00000 0.00000 0.00063 0.00061 1.93907 A38 1.87915 0.00000 0.00000 -0.00073 -0.00072 1.87843 A39 1.92670 0.00001 0.00000 0.00079 0.00081 1.92752 A40 1.90641 0.00000 0.00000 -0.00062 -0.00062 1.90579 A41 1.83876 0.00000 0.00000 -0.00012 -0.00013 1.83863 A42 1.69933 0.00000 0.00000 -0.00587 -0.00589 1.69344 A43 1.86980 0.00001 0.00000 0.00018 0.00018 1.86997 A44 1.86974 0.00001 0.00000 0.00008 0.00008 1.86981 A45 1.85887 -0.00002 0.00000 -0.00010 -0.00010 1.85877 A46 1.88606 0.00001 0.00000 0.00010 0.00010 1.88616 A47 1.89744 0.00000 0.00000 -0.00005 -0.00005 1.89739 A48 1.88604 0.00001 0.00000 0.00006 0.00006 1.88609 A49 1.89737 0.00000 0.00000 0.00001 0.00001 1.89739 A50 2.03081 0.00000 0.00000 -0.00003 -0.00003 2.03078 A51 2.06030 0.00001 0.00000 -0.00007 -0.00007 2.06023 A52 2.10986 -0.00001 0.00000 0.00005 0.00005 2.10991 A53 2.09690 0.00000 0.00000 0.00006 0.00007 2.09697 A54 2.06017 0.00001 0.00000 0.00022 0.00021 2.06038 A55 2.10999 -0.00001 0.00000 -0.00027 -0.00027 2.10972 A56 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 D1 3.12968 -0.00001 0.00000 -0.00319 -0.00318 3.12650 D2 1.12369 -0.00001 0.00000 -0.00309 -0.00309 1.12060 D3 -1.11651 0.00000 0.00000 -0.00217 -0.00217 -1.11868 D4 -3.12249 -0.00001 0.00000 -0.00208 -0.00208 -3.12457 D5 1.00006 -0.00001 0.00000 -0.00313 -0.00312 0.99694 D6 -1.00593 -0.00001 0.00000 -0.00303 -0.00303 -1.00896 D7 0.28213 0.00000 0.00000 0.00415 0.00414 0.28626 D8 2.43886 0.00000 0.00000 0.00327 0.00325 2.44211 D9 1.19140 0.00000 0.00000 -0.00804 -0.00804 1.18336 D10 -0.98231 0.00000 0.00000 -0.00956 -0.00957 -0.99188 D11 -2.98706 0.00000 0.00000 -0.00932 -0.00933 -2.99638 D12 1.63305 0.00000 0.00000 -0.00881 -0.00881 1.62424 D13 -0.54066 -0.00001 0.00000 -0.01032 -0.01034 -0.55100 D14 -2.54540 -0.00001 0.00000 -0.01009 -0.01009 -2.55550 D15 2.96402 0.00000 0.00000 -0.00815 -0.00815 2.95587 D16 0.79030 -0.00001 0.00000 -0.00967 -0.00968 0.78063 D17 -1.21444 -0.00001 0.00000 -0.00943 -0.00943 -1.22387 D18 -0.58549 0.00000 0.00000 -0.00808 -0.00808 -0.59356 D19 -2.75920 0.00000 0.00000 -0.00959 -0.00960 -2.76880 D20 1.51924 -0.00001 0.00000 -0.00936 -0.00936 1.50988 D21 -1.13612 0.00000 0.00000 -0.00090 -0.00090 -1.13701 D22 1.81374 0.00000 0.00000 -0.00064 -0.00064 1.81310 D23 -1.23874 0.00000 0.00000 0.00082 0.00082 -1.23791 D24 1.71112 0.00000 0.00000 0.00107 0.00108 1.71220 D25 -2.95088 0.00001 0.00000 0.00099 0.00099 -2.94989 D26 -0.00102 0.00001 0.00000 0.00125 0.00125 0.00023 D27 0.61752 0.00000 0.00000 0.00087 0.00086 0.61838 D28 -2.71581 0.00000 0.00000 0.00112 0.00112 -2.71469 D29 -3.12821 0.00000 0.00000 -0.00346 -0.00347 -3.13168 D30 0.82536 0.00000 0.00000 -0.00331 -0.00331 0.82205 D31 -1.12264 0.00001 0.00000 -0.00243 -0.00243 -1.12507 D32 1.11740 0.00001 0.00000 -0.00288 -0.00289 1.11452 D33 -1.21221 0.00000 0.00000 -0.00273 -0.00273 -1.21494 D34 3.12298 0.00002 0.00000 -0.00185 -0.00185 3.12113 D35 -0.99854 0.00000 0.00000 -0.00368 -0.00368 -1.00222 D36 2.95504 0.00000 0.00000 -0.00353 -0.00353 2.95151 D37 1.00704 0.00001 0.00000 -0.00265 -0.00265 1.00439 D38 0.98778 0.00000 0.00000 -0.00744 -0.00744 0.98034 D39 2.99228 0.00001 0.00000 -0.00748 -0.00748 2.98479 D40 -1.18672 0.00000 0.00000 -0.00726 -0.00727 -1.19399 D41 -0.78488 0.00000 0.00000 -0.00852 -0.00852 -0.79340 D42 1.21961 0.00000 0.00000 -0.00856 -0.00856 1.21105 D43 -2.95938 0.00000 0.00000 -0.00834 -0.00834 -2.96773 D44 2.76515 0.00000 0.00000 -0.00818 -0.00818 2.75696 D45 -1.51354 0.00000 0.00000 -0.00823 -0.00823 -1.52177 D46 0.59065 0.00000 0.00000 -0.00801 -0.00801 0.58264 D47 1.13625 0.00000 0.00000 0.00010 0.00010 1.13635 D48 -1.81390 0.00000 0.00000 0.00033 0.00033 -1.81357 D49 2.95046 0.00000 0.00000 0.00115 0.00115 2.95160 D50 0.00031 0.00000 0.00000 0.00138 0.00138 0.00168 D51 -0.61844 0.00000 0.00000 0.00074 0.00075 -0.61770 D52 2.71459 -0.00001 0.00000 0.00097 0.00098 2.71557 D53 2.29250 0.00000 0.00000 0.00140 0.00140 2.29389 D54 1.21938 0.00001 0.00000 0.00620 0.00620 1.22559 D55 -1.44232 -0.00002 0.00000 0.00078 0.00078 -1.44154 D56 -2.51543 -0.00001 0.00000 0.00558 0.00558 -2.50985 D57 -0.00093 0.00000 0.00000 0.00412 0.00412 0.00319 D58 1.80644 0.00000 0.00000 0.00369 0.00369 1.81012 D59 -1.92027 -0.00001 0.00000 0.00088 0.00088 -1.91939 D60 -1.80552 0.00000 0.00000 0.00330 0.00331 -1.80222 D61 0.00184 0.00000 0.00000 0.00287 0.00288 0.00471 D62 2.55832 -0.00002 0.00000 0.00007 0.00007 2.55839 D63 1.91895 0.00002 0.00000 0.00396 0.00396 1.92291 D64 -2.55688 0.00002 0.00000 0.00353 0.00353 -2.55334 D65 -0.00040 0.00000 0.00000 0.00073 0.00073 0.00033 D66 1.89313 0.00000 0.00000 -0.00097 -0.00097 1.89216 D67 -2.77960 0.00000 0.00000 -0.00053 -0.00053 -2.78012 D68 -0.09526 -0.00001 0.00000 -0.00097 -0.00097 -0.09622 D69 -0.39214 -0.00001 0.00000 -0.00570 -0.00568 -0.39782 D70 0.44526 0.00000 0.00000 -0.01085 -0.01085 0.43441 D71 -0.90047 0.00000 0.00000 -0.00671 -0.00669 -0.90716 D72 -1.89225 0.00000 0.00000 -0.00132 -0.00131 -1.89357 D73 0.09589 0.00000 0.00000 -0.00018 -0.00018 0.09571 D74 2.77849 -0.00001 0.00000 -0.00211 -0.00210 2.77639 D75 -0.00338 0.00000 0.00000 0.01077 0.01077 0.00739 D76 2.17675 0.00000 0.00000 0.01219 0.01218 2.18893 D77 -2.09245 0.00000 0.00000 0.01213 0.01212 -2.08032 D78 -2.18438 0.00000 0.00000 0.01109 0.01109 -2.17328 D79 -0.00424 0.00000 0.00000 0.01251 0.01250 0.00826 D80 2.00974 0.00000 0.00000 0.01245 0.01245 2.02219 D81 2.08503 -0.00001 0.00000 0.01127 0.01127 2.09630 D82 -2.01803 -0.00001 0.00000 0.01269 0.01268 -2.00535 D83 -0.00404 0.00000 0.00000 0.01262 0.01262 0.00858 D84 0.55265 0.00001 0.00000 0.00810 0.00808 0.56072 D85 -1.64473 0.00001 0.00000 0.00707 0.00706 -1.63766 D86 2.58240 0.00001 0.00000 0.00747 0.00745 2.58986 D87 -0.15131 0.00000 0.00000 -0.00041 -0.00041 -0.15172 D88 -2.17411 -0.00001 0.00000 -0.00048 -0.00048 -2.17459 D89 1.89035 -0.00001 0.00000 -0.00048 -0.00048 1.88988 D90 0.15107 0.00000 0.00000 0.00084 0.00084 0.15190 D91 2.17388 0.00001 0.00000 0.00093 0.00093 2.17482 D92 -1.89064 0.00001 0.00000 0.00094 0.00094 -1.88970 D93 -0.00052 -0.00001 0.00000 0.00265 0.00266 0.00214 D94 2.95111 0.00000 0.00000 0.00239 0.00240 2.95351 D95 -2.95185 0.00000 0.00000 0.00240 0.00240 -2.94945 D96 -0.00022 0.00000 0.00000 0.00214 0.00214 0.00192 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.022157 0.001800 NO RMS Displacement 0.004181 0.001200 NO Predicted change in Energy=-1.079491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249219 -0.238423 -0.030539 2 6 0 0.247269 -2.951859 -0.031449 3 6 0 1.857514 -0.897963 -1.284036 4 1 0 1.525224 -0.184422 -2.013435 5 6 0 1.857872 -2.297420 -1.281315 6 1 0 1.529221 -3.013738 -2.009856 7 1 0 0.398937 -4.025712 -0.133189 8 1 0 0.405284 0.834550 -0.133964 9 6 0 -0.843919 -2.365214 -0.895032 10 1 0 -0.779988 -2.747273 -1.930693 11 1 0 -1.817157 -2.733770 -0.505385 12 6 0 -0.846423 -0.822694 -0.889914 13 1 0 -0.792303 -0.433075 -1.923237 14 1 0 -1.817663 -0.460223 -0.489414 15 8 0 2.987672 -2.760024 -0.572780 16 8 0 2.987037 -0.431557 -0.577850 17 6 0 3.644909 -1.594404 -0.006595 18 1 0 4.688827 -1.594818 -0.344235 19 1 0 3.483924 -1.592089 1.079387 20 6 0 0.644035 -0.891816 1.129100 21 6 0 0.641732 -2.299612 1.129051 22 1 0 1.110727 -0.347176 1.944585 23 1 0 1.105075 -2.845828 1.945397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713437 0.000000 3 C 2.143096 2.894884 0.000000 4 H 2.358598 3.635952 1.073117 0.000000 5 C 2.896839 2.141144 1.399459 2.260844 0.000000 6 H 3.641218 2.358246 2.260772 2.829321 1.073264 7 H 3.791636 1.089272 3.637953 4.422596 2.536469 8 H 1.089185 3.791091 2.536383 2.413500 3.638085 9 C 2.542742 1.510172 3.098691 3.408742 2.730108 10 H 3.311220 2.168926 3.285503 3.448052 2.753610 11 H 3.274468 2.129326 4.180872 4.465972 3.781310 12 C 1.510076 2.542925 2.733546 2.700815 3.105032 13 H 2.169093 3.317205 2.765181 2.332573 3.303222 14 H 2.128793 3.268321 3.785493 3.684237 4.184729 15 O 3.761864 2.799937 2.291378 3.293625 1.411548 16 O 2.798660 3.762553 1.411402 2.063704 2.291575 17 C 3.656497 3.658860 2.304706 3.241685 2.304917 18 H 4.652777 4.654765 3.063523 3.844975 3.063670 19 H 3.677997 3.682237 2.951744 3.922190 2.952024 20 C 1.388367 2.397515 2.701073 3.339525 3.042898 21 C 2.397335 1.388448 3.043967 3.889705 2.699789 22 H 2.157577 3.381515 3.359323 3.982991 3.842929 23 H 3.381622 2.157543 3.845722 4.788732 3.358440 6 7 8 9 10 6 H 0.000000 7 H 2.413195 0.000000 8 H 4.426231 4.860266 0.000000 9 C 2.700965 2.209604 3.518269 0.000000 10 H 2.325880 2.501058 4.178823 1.105735 0.000000 11 H 3.679682 2.592048 4.220202 1.111238 1.762783 12 C 3.420325 3.518931 2.210133 1.542530 2.188981 13 H 3.472290 4.186928 2.498517 2.189299 2.314243 14 H 4.475914 4.213421 2.596974 2.177542 2.895626 15 O 2.063161 2.914919 4.447724 3.865334 4.004916 16 O 3.292950 4.451284 2.909555 4.303005 4.624197 17 C 3.240941 4.057538 4.051076 4.640371 4.960945 18 H 3.843272 4.935276 4.928974 5.613214 5.809729 19 H 3.922419 4.112178 4.103514 4.819365 5.345651 20 C 3.890906 3.387440 2.152364 2.912391 3.851350 21 C 3.339213 2.152119 3.387342 2.511648 3.403486 22 H 4.787827 4.284322 2.492888 3.994564 4.934881 23 H 3.981471 2.492243 4.284697 3.478161 4.311293 11 12 13 14 15 11 H 0.000000 12 C 2.177705 0.000000 13 H 2.890299 1.105663 0.000000 14 H 2.273603 1.111347 1.762938 0.000000 15 O 4.805373 4.307447 4.639680 5.327970 0.000000 16 O 5.327824 3.865978 4.011668 4.805598 2.328472 17 C 5.601884 4.641967 4.971022 5.599926 1.452995 18 H 6.606891 5.615420 5.821141 6.606269 2.074577 19 H 5.649460 4.818923 5.352120 5.643499 2.083266 20 C 3.481638 2.510510 3.404450 2.977552 3.446626 21 C 2.984293 2.910689 3.854462 3.471513 2.934559 22 H 4.502298 3.477202 4.311491 3.809540 3.960036 23 H 3.815537 3.992543 4.938395 4.490190 3.145274 16 17 18 19 20 16 O 0.000000 17 C 1.453046 0.000000 18 H 2.074571 1.097163 0.000000 19 H 2.083306 1.097851 1.865073 0.000000 20 C 2.935162 3.284613 4.361797 2.925376 0.000000 21 C 3.450158 3.287260 4.364205 2.929354 1.407799 22 H 3.144891 3.432894 4.426975 2.816104 1.086024 23 H 3.967021 3.439053 4.432913 2.825024 2.167271 21 22 23 21 C 0.000000 22 H 2.167270 0.000000 23 H 1.086029 2.498658 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990782 1.356740 0.291207 2 6 0 -0.991654 -1.356697 0.290615 3 6 0 0.622196 0.697688 -0.956517 4 1 0 0.292205 1.411012 -1.687172 5 6 0 0.623099 -0.701768 -0.953627 6 1 0 0.297309 -1.418302 -1.683239 7 1 0 -0.839202 -2.430501 0.189541 8 1 0 -0.834777 2.429763 0.188206 9 6 0 -2.080015 -0.770586 -0.576890 10 1 0 -2.012271 -1.152743 -1.612273 11 1 0 -3.054478 -1.139482 -0.190642 12 6 0 -2.083147 0.771933 -0.571966 13 1 0 -2.025528 1.161451 -1.605138 14 1 0 -3.055940 1.134067 -0.174946 15 8 0 1.750569 -1.163840 -0.241047 16 8 0 1.749030 1.164626 -0.246398 17 6 0 2.405339 0.002107 0.327319 18 1 0 3.450445 0.002067 -0.006628 19 1 0 2.240515 0.004488 1.412724 20 6 0 -0.599809 0.703641 1.452313 21 6 0 -0.601555 -0.704156 1.452424 22 1 0 -0.136219 1.248562 2.269378 23 1 0 -0.140885 -1.250091 2.270469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538168 1.0809435 0.9937509 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1192492770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 0.000038 -0.000124 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615235916644E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9998 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 0.000034600 -0.000044211 0.000079528 2 6 0.000005113 0.000023658 0.000093761 3 6 -0.000050143 -0.000145204 0.000018624 4 1 0.000045704 0.000002773 -0.000053538 5 6 0.000078885 0.000142480 -0.000078818 6 1 -0.000010053 0.000015083 -0.000025182 7 1 0.000032096 0.000011119 -0.000008776 8 1 -0.000032808 -0.000001089 0.000021420 9 6 0.000013209 -0.000004648 0.000004814 10 1 -0.000018763 -0.000010043 -0.000000663 11 1 0.000003465 0.000002186 0.000019181 12 6 0.000055162 0.000032992 0.000015500 13 1 0.000019731 -0.000033161 0.000000069 14 1 0.000006507 0.000019753 -0.000014115 15 8 -0.000045016 -0.000028478 0.000007135 16 8 -0.000050781 0.000017040 -0.000027255 17 6 -0.000019787 -0.000003854 0.000021246 18 1 0.000001387 0.000000626 0.000002725 19 1 -0.000004061 -0.000000436 0.000004801 20 6 -0.000008164 0.000172193 -0.000045658 21 6 -0.000041282 -0.000168958 -0.000040848 22 1 -0.000015722 0.000003585 0.000008529 23 1 0.000000721 -0.000003405 -0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172193 RMS 0.000048642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129996 RMS 0.000020272 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07279 0.00099 0.00271 0.00490 0.00562 Eigenvalues --- 0.00725 0.00922 0.01007 0.01232 0.01408 Eigenvalues --- 0.01533 0.01712 0.01854 0.02224 0.02312 Eigenvalues --- 0.02441 0.02584 0.02731 0.02961 0.03087 Eigenvalues --- 0.03457 0.04030 0.04374 0.04795 0.05121 Eigenvalues --- 0.05224 0.05674 0.06390 0.06795 0.06912 Eigenvalues --- 0.07168 0.07818 0.08521 0.08900 0.09896 Eigenvalues --- 0.10204 0.10383 0.10476 0.12717 0.18995 Eigenvalues --- 0.21212 0.22202 0.22801 0.23882 0.24082 Eigenvalues --- 0.24666 0.25112 0.25172 0.26301 0.26732 Eigenvalues --- 0.26873 0.27498 0.28117 0.28629 0.30762 Eigenvalues --- 0.32262 0.32408 0.35527 0.36524 0.42084 Eigenvalues --- 0.54591 0.54849 0.61151 Eigenvectors required to have negative eigenvalues: R6 R1 D62 D64 A21 1 -0.56595 -0.45301 -0.19013 0.16923 -0.15244 D60 D67 D58 R2 D74 1 -0.14772 0.14729 0.14404 -0.13464 -0.12884 RFO step: Lambda0=3.660227340D-08 Lambda=-2.52271095D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269188 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04986 0.00000 0.00000 -0.00108 -0.00108 4.04878 R2 4.45710 0.00002 0.00000 0.00058 0.00058 4.45768 R3 2.05826 -0.00002 0.00000 0.00004 0.00004 2.05830 R4 2.85363 -0.00004 0.00000 -0.00002 -0.00002 2.85361 R5 2.62363 -0.00006 0.00000 0.00001 0.00001 2.62364 R6 4.04618 0.00002 0.00000 0.00072 0.00072 4.04690 R7 2.05843 -0.00001 0.00000 -0.00007 -0.00007 2.05836 R8 2.85381 -0.00003 0.00000 -0.00012 -0.00011 2.85370 R9 2.62379 -0.00007 0.00000 -0.00004 -0.00004 2.62374 R10 2.02790 -0.00001 0.00000 0.00016 0.00016 2.02805 R11 2.64459 -0.00011 0.00000 -0.00010 -0.00011 2.64449 R12 2.66716 -0.00005 0.00000 -0.00004 -0.00004 2.66712 R13 4.56085 0.00002 0.00000 0.00089 0.00089 4.56174 R14 4.40792 -0.00002 0.00000 -0.00843 -0.00843 4.39950 R15 2.02817 0.00001 0.00000 -0.00002 -0.00002 2.02815 R16 2.66744 -0.00003 0.00000 -0.00012 -0.00012 2.66732 R17 2.08954 0.00000 0.00000 -0.00005 -0.00005 2.08949 R18 2.09994 0.00000 0.00000 0.00007 0.00007 2.10000 R19 2.91496 0.00000 0.00000 0.00003 0.00004 2.91499 R20 2.08940 0.00000 0.00000 0.00007 0.00007 2.08947 R21 2.10014 0.00000 0.00000 -0.00012 -0.00012 2.10002 R22 2.74576 0.00000 0.00000 0.00010 0.00010 2.74586 R23 2.74586 0.00001 0.00000 0.00009 0.00009 2.74595 R24 2.07334 0.00000 0.00000 0.00000 0.00000 2.07334 R25 2.07464 0.00001 0.00000 0.00000 0.00000 2.07464 R26 2.66035 0.00013 0.00000 0.00023 0.00023 2.66058 R27 2.05229 0.00000 0.00000 -0.00001 -0.00001 2.05228 R28 2.05230 0.00000 0.00000 -0.00004 -0.00004 2.05226 A1 1.71136 0.00001 0.00000 0.00096 0.00096 1.71232 A2 1.66349 -0.00002 0.00000 -0.00144 -0.00144 1.66204 A3 1.70146 0.00001 0.00000 0.00058 0.00058 1.70205 A4 1.49366 -0.00001 0.00000 -0.00063 -0.00063 1.49303 A5 2.16414 0.00001 0.00000 0.00036 0.00036 2.16449 A6 2.01648 -0.00001 0.00000 -0.00044 -0.00044 2.01604 A7 2.09691 0.00000 0.00000 -0.00029 -0.00029 2.09662 A8 2.09391 0.00001 0.00000 0.00068 0.00068 2.09459 A9 1.71334 0.00000 0.00000 -0.00095 -0.00095 1.71239 A10 1.66190 -0.00002 0.00000 0.00034 0.00034 1.66224 A11 1.70178 0.00001 0.00000 0.00058 0.00059 1.70237 A12 2.01547 0.00000 0.00000 0.00048 0.00048 2.01595 A13 2.09627 0.00000 0.00000 0.00018 0.00018 2.09645 A14 2.09527 0.00000 0.00000 -0.00066 -0.00066 2.09461 A15 1.88263 0.00002 0.00000 -0.00014 -0.00014 1.88249 A16 1.77851 -0.00004 0.00000 -0.00005 -0.00005 1.77846 A17 2.30007 0.00000 0.00000 -0.00024 -0.00024 2.29982 A18 1.94783 -0.00002 0.00000 -0.00007 -0.00007 1.94776 A19 1.90633 0.00002 0.00000 -0.00004 -0.00004 1.90629 A20 0.96129 0.00000 0.00000 0.00084 0.00083 0.96212 A21 1.46571 0.00000 0.00000 -0.00008 -0.00008 1.46563 A22 1.78287 -0.00002 0.00000 -0.00275 -0.00276 1.78011 A23 1.10834 -0.00001 0.00000 0.00154 0.00154 1.10988 A24 1.88241 0.00001 0.00000 0.00020 0.00019 1.88260 A25 1.53270 0.00002 0.00000 0.00056 0.00056 1.53325 A26 1.78124 -0.00006 0.00000 -0.00234 -0.00234 1.77890 A27 2.29966 -0.00002 0.00000 -0.00021 -0.00021 2.29944 A28 1.90594 0.00003 0.00000 0.00018 0.00018 1.90612 A29 1.94668 0.00000 0.00000 0.00071 0.00071 1.94739 A30 1.93864 0.00000 0.00000 0.00020 0.00021 1.93885 A31 1.87913 -0.00001 0.00000 -0.00027 -0.00026 1.87887 A32 1.96897 0.00000 0.00000 -0.00006 -0.00007 1.96890 A33 1.83844 0.00000 0.00000 0.00006 0.00006 1.83850 A34 1.92701 -0.00001 0.00000 0.00001 0.00001 1.92702 A35 1.90612 0.00001 0.00000 0.00006 0.00006 1.90618 A36 1.96885 0.00001 0.00000 0.00009 0.00008 1.96893 A37 1.93907 0.00002 0.00000 -0.00022 -0.00022 1.93885 A38 1.87843 -0.00001 0.00000 0.00033 0.00034 1.87877 A39 1.92752 -0.00002 0.00000 -0.00048 -0.00047 1.92705 A40 1.90579 0.00001 0.00000 0.00031 0.00031 1.90611 A41 1.83863 0.00000 0.00000 -0.00001 -0.00001 1.83862 A42 1.69344 0.00000 0.00000 0.00367 0.00367 1.69711 A43 1.86997 -0.00002 0.00000 -0.00016 -0.00016 1.86981 A44 1.86981 -0.00002 0.00000 -0.00004 -0.00004 1.86977 A45 1.85877 -0.00001 0.00000 0.00003 0.00003 1.85880 A46 1.88616 0.00000 0.00000 -0.00006 -0.00006 1.88610 A47 1.89739 0.00001 0.00000 0.00005 0.00005 1.89744 A48 1.88609 0.00000 0.00000 -0.00002 -0.00002 1.88607 A49 1.89739 0.00000 0.00000 0.00000 0.00000 1.89738 A50 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 A51 2.06023 -0.00002 0.00000 0.00003 0.00003 2.06026 A52 2.10991 0.00001 0.00000 0.00000 0.00000 2.10990 A53 2.09697 0.00001 0.00000 -0.00001 -0.00001 2.09696 A54 2.06038 -0.00001 0.00000 -0.00014 -0.00014 2.06024 A55 2.10972 0.00000 0.00000 0.00015 0.00015 2.10987 A56 2.09696 0.00001 0.00000 0.00001 0.00001 2.09698 D1 3.12650 0.00002 0.00000 0.00214 0.00214 3.12863 D2 1.12060 0.00001 0.00000 0.00226 0.00226 1.12286 D3 -1.11868 0.00001 0.00000 0.00155 0.00155 -1.11712 D4 -3.12457 0.00000 0.00000 0.00168 0.00168 -3.12289 D5 0.99694 0.00001 0.00000 0.00206 0.00206 0.99900 D6 -1.00896 0.00000 0.00000 0.00218 0.00218 -1.00677 D7 0.28626 0.00000 0.00000 -0.00244 -0.00245 0.28382 D8 2.44211 0.00000 0.00000 -0.00193 -0.00194 2.44017 D9 1.18336 0.00000 0.00000 0.00496 0.00496 1.18831 D10 -0.99188 0.00001 0.00000 0.00569 0.00569 -0.98619 D11 -2.99638 0.00001 0.00000 0.00562 0.00562 -2.99076 D12 1.62424 0.00000 0.00000 0.00525 0.00525 1.62949 D13 -0.55100 0.00001 0.00000 0.00599 0.00598 -0.54501 D14 -2.55550 0.00001 0.00000 0.00592 0.00592 -2.54958 D15 2.95587 0.00000 0.00000 0.00522 0.00522 2.96109 D16 0.78063 0.00001 0.00000 0.00596 0.00595 0.78658 D17 -1.22387 0.00001 0.00000 0.00589 0.00589 -1.21798 D18 -0.59356 0.00000 0.00000 0.00500 0.00501 -0.58856 D19 -2.76880 0.00000 0.00000 0.00574 0.00574 -2.76306 D20 1.50988 0.00000 0.00000 0.00567 0.00567 1.51556 D21 -1.13701 0.00002 0.00000 0.00079 0.00080 -1.13622 D22 1.81310 0.00002 0.00000 0.00088 0.00088 1.81398 D23 -1.23791 0.00001 0.00000 -0.00036 -0.00036 -1.23827 D24 1.71220 0.00000 0.00000 -0.00028 -0.00028 1.71192 D25 -2.94989 0.00000 0.00000 -0.00063 -0.00063 -2.95052 D26 0.00023 0.00000 0.00000 -0.00055 -0.00055 -0.00032 D27 0.61838 0.00001 0.00000 -0.00039 -0.00039 0.61799 D28 -2.71469 0.00000 0.00000 -0.00030 -0.00030 -2.71499 D29 -3.13168 0.00000 0.00000 0.00240 0.00240 -3.12928 D30 0.82205 0.00001 0.00000 0.00236 0.00236 0.82441 D31 -1.12507 0.00001 0.00000 0.00162 0.00162 -1.12345 D32 1.11452 0.00001 0.00000 0.00201 0.00201 1.11652 D33 -1.21494 0.00001 0.00000 0.00196 0.00196 -1.21297 D34 3.12113 0.00001 0.00000 0.00122 0.00122 3.12235 D35 -1.00222 0.00000 0.00000 0.00250 0.00250 -0.99972 D36 2.95151 0.00001 0.00000 0.00246 0.00246 2.95397 D37 1.00439 0.00001 0.00000 0.00172 0.00172 1.00611 D38 0.98034 0.00001 0.00000 0.00458 0.00458 0.98492 D39 2.98479 0.00000 0.00000 0.00461 0.00461 2.98940 D40 -1.19399 0.00001 0.00000 0.00446 0.00446 -1.18953 D41 -0.79340 0.00002 0.00000 0.00539 0.00539 -0.78801 D42 1.21105 0.00001 0.00000 0.00542 0.00542 1.21647 D43 -2.96773 0.00002 0.00000 0.00527 0.00527 -2.96246 D44 2.75696 0.00001 0.00000 0.00533 0.00533 2.76229 D45 -1.52177 0.00001 0.00000 0.00536 0.00536 -1.51641 D46 0.58264 0.00002 0.00000 0.00521 0.00521 0.58785 D47 1.13635 -0.00002 0.00000 0.00003 0.00003 1.13638 D48 -1.81357 -0.00001 0.00000 -0.00010 -0.00010 -1.81367 D49 2.95160 -0.00001 0.00000 -0.00069 -0.00069 2.95092 D50 0.00168 0.00000 0.00000 -0.00082 -0.00082 0.00086 D51 -0.61770 0.00000 0.00000 -0.00057 -0.00057 -0.61827 D52 2.71557 0.00000 0.00000 -0.00071 -0.00071 2.71486 D53 2.29389 0.00002 0.00000 -0.00032 -0.00032 2.29357 D54 1.22559 0.00002 0.00000 -0.00257 -0.00257 1.22302 D55 -1.44154 0.00003 0.00000 -0.00106 -0.00106 -1.44261 D56 -2.50985 0.00003 0.00000 -0.00331 -0.00331 -2.51316 D57 0.00319 -0.00001 0.00000 -0.00277 -0.00277 0.00042 D58 1.81012 0.00002 0.00000 -0.00189 -0.00189 1.80823 D59 -1.91939 0.00004 0.00000 -0.00024 -0.00024 -1.91963 D60 -1.80222 -0.00004 0.00000 -0.00366 -0.00366 -1.80587 D61 0.00471 -0.00001 0.00000 -0.00278 -0.00278 0.00194 D62 2.55839 0.00001 0.00000 -0.00113 -0.00113 2.55726 D63 1.92291 -0.00004 0.00000 -0.00292 -0.00292 1.91999 D64 -2.55334 -0.00001 0.00000 -0.00204 -0.00204 -2.55538 D65 0.00033 0.00001 0.00000 -0.00039 -0.00039 -0.00006 D66 1.89216 -0.00001 0.00000 0.00000 0.00000 1.89216 D67 -2.78012 -0.00002 0.00000 0.00084 0.00084 -2.77928 D68 -0.09622 -0.00002 0.00000 0.00020 0.00020 -0.09602 D69 -0.39782 0.00001 0.00000 0.00333 0.00334 -0.39448 D70 0.43441 0.00002 0.00000 0.00603 0.00603 0.44045 D71 -0.90716 0.00001 0.00000 0.00406 0.00407 -0.90309 D72 -1.89357 0.00000 0.00000 0.00124 0.00124 -1.89233 D73 0.09571 0.00000 0.00000 0.00041 0.00041 0.09613 D74 2.77639 0.00000 0.00000 0.00141 0.00141 2.77780 D75 0.00739 -0.00001 0.00000 -0.00685 -0.00685 0.00054 D76 2.18893 0.00000 0.00000 -0.00745 -0.00745 2.18148 D77 -2.08032 -0.00001 0.00000 -0.00754 -0.00754 -2.08787 D78 -2.17328 -0.00001 0.00000 -0.00708 -0.00708 -2.18036 D79 0.00826 0.00000 0.00000 -0.00767 -0.00768 0.00058 D80 2.02219 -0.00001 0.00000 -0.00777 -0.00777 2.01442 D81 2.09630 -0.00001 0.00000 -0.00719 -0.00719 2.08911 D82 -2.00535 0.00000 0.00000 -0.00778 -0.00779 -2.01314 D83 0.00858 -0.00001 0.00000 -0.00788 -0.00788 0.00070 D84 0.56072 0.00000 0.00000 -0.00458 -0.00459 0.55613 D85 -1.63766 -0.00001 0.00000 -0.00418 -0.00418 -1.64184 D86 2.58986 -0.00001 0.00000 -0.00430 -0.00431 2.58555 D87 -0.15172 0.00000 0.00000 -0.00028 -0.00028 -0.15200 D88 -2.17459 0.00000 0.00000 -0.00024 -0.00024 -2.17483 D89 1.88988 0.00000 0.00000 -0.00024 -0.00024 1.88963 D90 0.15190 0.00001 0.00000 0.00006 0.00006 0.15196 D91 2.17482 0.00001 0.00000 -0.00001 -0.00001 2.17481 D92 -1.88970 0.00001 0.00000 -0.00001 -0.00001 -1.88971 D93 0.00214 0.00000 0.00000 -0.00176 -0.00175 0.00038 D94 2.95351 -0.00001 0.00000 -0.00161 -0.00161 2.95190 D95 -2.94945 0.00000 0.00000 -0.00184 -0.00184 -2.95129 D96 0.00192 -0.00001 0.00000 -0.00169 -0.00169 0.00023 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013337 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-1.243054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248906 -0.238559 -0.030317 2 6 0 0.248717 -2.951975 -0.031331 3 6 0 1.857434 -0.896017 -1.283631 4 1 0 1.526505 -0.181133 -2.012454 5 6 0 1.857193 -2.295421 -1.283481 6 1 0 1.527304 -3.010079 -2.013074 7 1 0 0.402261 -4.025430 -0.134060 8 1 0 0.403159 0.834791 -0.132762 9 6 0 -0.844566 -2.366122 -0.892693 10 1 0 -0.785064 -2.751091 -1.927514 11 1 0 -1.816879 -2.732196 -0.498327 12 6 0 -0.844696 -0.823573 -0.891761 13 1 0 -0.785861 -0.437316 -1.926131 14 1 0 -1.816829 -0.458212 -0.496258 15 8 0 2.986350 -2.760028 -0.575363 16 8 0 2.986557 -0.431454 -0.575638 17 6 0 3.643548 -1.595761 -0.006226 18 1 0 4.687723 -1.595882 -0.343071 19 1 0 3.481724 -1.595592 1.079634 20 6 0 0.643594 -0.891739 1.129491 21 6 0 0.643275 -2.299659 1.129070 22 1 0 1.108717 -0.346674 1.945578 23 1 0 1.107953 -2.845440 1.944923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713417 0.000000 3 C 2.142525 2.895374 0.000000 4 H 2.358903 3.638016 1.073199 0.000000 5 C 2.896151 2.141528 1.399403 2.260745 0.000000 6 H 3.639636 2.359124 2.260604 2.828946 1.073251 7 H 3.791395 1.089235 3.637618 4.423902 2.535928 8 H 1.089206 3.791272 2.536753 2.413970 3.638214 9 C 2.542813 1.510112 3.100781 3.413212 2.730791 10 H 3.313800 2.169001 3.292215 3.457637 2.757524 11 H 3.271809 2.129102 4.181966 4.469757 3.782334 12 C 1.510064 2.542830 2.731358 2.700236 3.101609 13 H 2.168953 3.314231 2.758663 2.328114 3.294129 14 H 2.128993 3.271313 3.783099 3.681509 4.182522 15 O 3.761447 2.797759 2.291426 3.293490 1.411484 16 O 2.798092 3.760993 1.411380 2.063699 2.291479 17 C 3.655978 3.655794 2.304693 3.241604 2.304771 18 H 4.652229 4.651983 3.063494 3.844691 3.063597 19 H 3.677586 3.677819 2.951735 3.922318 2.951808 20 C 1.388373 2.397500 2.701219 3.340107 3.043941 21 C 2.397466 1.388424 3.043932 3.890684 2.700744 22 H 2.157574 3.381622 3.360082 3.983462 3.845082 23 H 3.381622 2.157595 3.845196 4.789003 3.359535 6 7 8 9 10 6 H 0.000000 7 H 2.413991 0.000000 8 H 4.425190 4.860221 0.000000 9 C 2.701056 2.209843 3.518545 0.000000 10 H 2.328399 2.500031 4.182292 1.105711 0.000000 11 H 3.681744 2.594171 4.217299 1.111273 1.762831 12 C 3.415337 3.518650 2.209841 1.542549 2.188987 13 H 3.460838 4.183026 2.499640 2.189002 2.313776 14 H 4.471686 4.216703 2.594674 2.177745 2.893151 15 O 2.063577 2.910929 4.448764 3.864166 4.006490 16 O 3.293167 4.448623 2.910922 4.303600 4.629624 17 C 3.241331 4.052849 4.052619 4.639230 4.963743 18 H 3.844100 4.930677 4.930506 5.612626 5.813464 19 H 3.922419 4.106125 4.105390 4.816697 5.346363 20 C 3.891532 3.387450 2.152208 2.911641 3.852731 21 C 3.340549 2.152178 3.387426 2.511098 3.403916 22 H 4.789558 4.284533 2.492623 3.993653 4.936443 23 H 3.983554 2.492499 4.284578 3.477664 4.311402 11 12 13 14 15 11 H 0.000000 12 C 2.177791 0.000000 13 H 2.892767 1.105702 0.000000 14 H 2.273985 1.111285 1.762915 0.000000 15 O 4.803928 4.304286 4.631322 5.326832 0.000000 16 O 5.326575 3.864219 4.006870 4.804117 2.328574 17 C 5.599100 4.639481 4.964645 5.599095 1.453047 18 H 6.604935 5.612947 5.814505 6.605070 2.074576 19 H 5.644203 4.816670 5.346821 5.643733 2.083344 20 C 3.477212 2.510999 3.403919 2.980719 3.447541 21 C 2.981253 2.911468 3.852921 3.476310 2.933775 22 H 4.496944 3.477607 4.311354 3.812325 3.962945 23 H 3.812734 3.993440 4.936664 4.495839 3.144442 16 17 18 19 20 16 O 0.000000 17 C 1.453093 0.000000 18 H 2.074595 1.097162 0.000000 19 H 2.083346 1.097852 1.865080 0.000000 20 C 2.934077 3.284087 4.361104 2.924529 0.000000 21 C 3.447781 3.284206 4.361199 2.924884 1.407920 22 H 3.144838 3.434404 4.428060 2.817946 1.086017 23 H 3.963548 3.434811 4.428438 2.818800 2.167373 21 22 23 21 C 0.000000 22 H 2.167366 0.000000 23 H 1.086010 2.498766 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990866 1.356769 0.291004 2 6 0 -0.990289 -1.356647 0.291198 3 6 0 0.622298 0.699208 -0.956284 4 1 0 0.293764 1.413675 -1.686599 5 6 0 0.622449 -0.700195 -0.955512 6 1 0 0.295360 -1.415271 -1.685955 7 1 0 -0.836079 -2.430104 0.189494 8 1 0 -0.836551 2.430117 0.188631 9 6 0 -2.080664 -0.771486 -0.574311 10 1 0 -2.017371 -1.156898 -1.608742 11 1 0 -3.054272 -1.137660 -0.183245 12 6 0 -2.081230 0.771063 -0.574067 13 1 0 -2.018822 1.156877 -1.608392 14 1 0 -3.054867 1.136325 -0.182189 15 8 0 1.749209 -1.164169 -0.243173 16 8 0 1.748763 1.164405 -0.244484 17 6 0 2.404051 0.000537 0.327782 18 1 0 3.449417 0.000561 -0.005344 19 1 0 2.238362 0.001143 1.413058 20 6 0 -0.600125 0.704215 1.452500 21 6 0 -0.600047 -0.703705 1.452705 22 1 0 -0.138063 1.249775 2.269995 23 1 0 -0.138122 -1.248991 2.270450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532992 1.0815300 0.9943655 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1462235521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000034 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615367103541E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9998 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 0.000001879 -0.000028926 0.000077596 2 6 -0.000001181 0.000023008 0.000070131 3 6 -0.000017491 -0.000076475 0.000018181 4 1 0.000045828 -0.000002521 -0.000023471 5 6 0.000012229 0.000085070 -0.000004608 6 1 0.000014556 0.000002938 -0.000002363 7 1 0.000003581 0.000001249 0.000000327 8 1 0.000001620 0.000001856 0.000005885 9 6 0.000000331 -0.000006455 -0.000004945 10 1 -0.000007722 -0.000005407 0.000001653 11 1 0.000002213 0.000006757 0.000009648 12 6 -0.000006872 -0.000000451 -0.000000876 13 1 -0.000011597 0.000003721 -0.000000130 14 1 -0.000000854 -0.000001426 -0.000000160 15 8 0.000009585 -0.000000773 -0.000016125 16 8 0.000009584 -0.000003208 -0.000017797 17 6 0.000002312 0.000001367 -0.000003385 18 1 0.000001268 0.000000437 0.000003958 19 1 -0.000003500 -0.000000384 -0.000000838 20 6 -0.000023844 0.000056140 -0.000058410 21 6 -0.000022902 -0.000056454 -0.000054847 22 1 -0.000005004 0.000001941 0.000000548 23 1 -0.000004020 -0.000002004 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085070 RMS 0.000025357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070020 RMS 0.000010154 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07252 0.00090 0.00274 0.00492 0.00563 Eigenvalues --- 0.00697 0.00921 0.01006 0.01221 0.01409 Eigenvalues --- 0.01522 0.01712 0.01852 0.02222 0.02313 Eigenvalues --- 0.02443 0.02601 0.02740 0.02958 0.03090 Eigenvalues --- 0.03454 0.04030 0.04371 0.04794 0.05121 Eigenvalues --- 0.05224 0.05674 0.06389 0.06794 0.06912 Eigenvalues --- 0.07169 0.07818 0.08521 0.08900 0.09897 Eigenvalues --- 0.10203 0.10383 0.10476 0.12717 0.18989 Eigenvalues --- 0.21212 0.22203 0.22801 0.23882 0.24083 Eigenvalues --- 0.24667 0.25112 0.25172 0.26301 0.26732 Eigenvalues --- 0.26873 0.27498 0.28117 0.28631 0.30763 Eigenvalues --- 0.32262 0.32409 0.35532 0.36502 0.42085 Eigenvalues --- 0.54589 0.54849 0.61158 Eigenvectors required to have negative eigenvalues: R6 R1 D62 D64 A21 1 0.56602 0.45387 0.18867 -0.17088 0.15143 D67 D60 D58 R2 D74 1 -0.14610 0.14527 -0.14500 0.13796 0.13035 RFO step: Lambda0=2.627781127D-08 Lambda=-1.51953067D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043754 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04878 0.00002 0.00000 -0.00013 -0.00013 4.04866 R2 4.45768 0.00001 0.00000 0.00045 0.00045 4.45814 R3 2.05830 0.00000 0.00000 0.00002 0.00002 2.05832 R4 2.85361 0.00000 0.00000 0.00003 0.00003 2.85364 R5 2.62364 -0.00007 0.00000 -0.00005 -0.00005 2.62360 R6 4.04690 0.00004 0.00000 0.00016 0.00016 4.04706 R7 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05835 R8 2.85370 0.00000 0.00000 0.00000 0.00000 2.85370 R9 2.62374 -0.00007 0.00000 -0.00006 -0.00006 2.62368 R10 2.02805 0.00000 0.00000 0.00003 0.00003 2.02808 R11 2.64449 -0.00006 0.00000 -0.00005 -0.00005 2.64444 R12 2.66712 0.00000 0.00000 0.00004 0.00004 2.66717 R13 4.56174 0.00001 0.00000 0.00021 0.00021 4.56195 R14 4.39950 0.00002 0.00000 0.00018 0.00019 4.39968 R15 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 R16 2.66732 0.00000 0.00000 0.00002 0.00002 2.66734 R17 2.08949 0.00000 0.00000 -0.00003 -0.00003 2.08946 R18 2.10000 0.00000 0.00000 0.00002 0.00002 2.10003 R19 2.91499 -0.00001 0.00000 0.00001 0.00001 2.91500 R20 2.08947 0.00000 0.00000 0.00001 0.00001 2.08948 R21 2.10002 0.00000 0.00000 -0.00001 -0.00001 2.10002 R22 2.74586 -0.00001 0.00000 -0.00001 -0.00001 2.74585 R23 2.74595 -0.00001 0.00000 -0.00002 -0.00002 2.74593 R24 2.07334 0.00000 0.00000 -0.00001 -0.00001 2.07333 R25 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R26 2.66058 0.00003 0.00000 0.00002 0.00002 2.66061 R27 2.05228 0.00000 0.00000 0.00001 0.00001 2.05228 R28 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 A1 1.71232 0.00000 0.00000 0.00000 0.00000 1.71232 A2 1.66204 0.00000 0.00000 0.00000 0.00000 1.66205 A3 1.70205 0.00000 0.00000 0.00000 0.00000 1.70204 A4 1.49303 0.00000 0.00000 0.00018 0.00018 1.49321 A5 2.16449 0.00000 0.00000 -0.00008 -0.00008 2.16441 A6 2.01604 0.00000 0.00000 -0.00002 -0.00002 2.01602 A7 2.09662 0.00000 0.00000 -0.00004 -0.00004 2.09658 A8 2.09459 0.00000 0.00000 0.00006 0.00006 2.09465 A9 1.71239 0.00000 0.00000 -0.00010 -0.00010 1.71229 A10 1.66224 0.00000 0.00000 0.00023 0.00023 1.66247 A11 1.70237 0.00000 0.00000 0.00000 0.00000 1.70237 A12 2.01595 0.00000 0.00000 0.00005 0.00005 2.01599 A13 2.09645 0.00000 0.00000 0.00006 0.00006 2.09651 A14 2.09461 0.00000 0.00000 -0.00016 -0.00016 2.09445 A15 1.88249 0.00000 0.00000 -0.00008 -0.00008 1.88241 A16 1.77846 0.00000 0.00000 0.00041 0.00041 1.77888 A17 2.29982 0.00000 0.00000 -0.00006 -0.00006 2.29977 A18 1.94776 -0.00001 0.00000 -0.00024 -0.00024 1.94752 A19 1.90629 0.00000 0.00000 -0.00003 -0.00003 1.90626 A20 0.96212 0.00000 0.00000 -0.00007 -0.00007 0.96206 A21 1.46563 0.00000 0.00000 -0.00015 -0.00015 1.46548 A22 1.78011 0.00000 0.00000 -0.00065 -0.00065 1.77946 A23 1.10988 0.00000 0.00000 0.00005 0.00005 1.10993 A24 1.88260 0.00000 0.00000 0.00008 0.00008 1.88268 A25 1.53325 0.00000 0.00000 -0.00005 -0.00005 1.53321 A26 1.77890 0.00001 0.00000 0.00007 0.00007 1.77897 A27 2.29944 0.00000 0.00000 0.00002 0.00002 2.29947 A28 1.90612 0.00000 0.00000 0.00001 0.00001 1.90613 A29 1.94739 -0.00001 0.00000 -0.00009 -0.00009 1.94730 A30 1.93885 0.00000 0.00000 0.00008 0.00008 1.93893 A31 1.87887 0.00000 0.00000 -0.00012 -0.00012 1.87875 A32 1.96890 0.00000 0.00000 0.00000 0.00000 1.96890 A33 1.83850 0.00000 0.00000 0.00005 0.00005 1.83855 A34 1.92702 0.00000 0.00000 0.00007 0.00007 1.92709 A35 1.90618 0.00000 0.00000 -0.00009 -0.00009 1.90609 A36 1.96893 0.00000 0.00000 -0.00002 -0.00002 1.96890 A37 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A38 1.87877 0.00000 0.00000 0.00005 0.00005 1.87881 A39 1.92705 0.00000 0.00000 0.00002 0.00002 1.92707 A40 1.90611 0.00000 0.00000 -0.00001 -0.00001 1.90610 A41 1.83862 0.00000 0.00000 -0.00004 -0.00004 1.83858 A42 1.69711 0.00000 0.00000 0.00037 0.00037 1.69748 A43 1.86981 0.00000 0.00000 -0.00002 -0.00002 1.86980 A44 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A45 1.85880 -0.00001 0.00000 -0.00004 -0.00004 1.85876 A46 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A47 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A48 1.88607 0.00000 0.00000 0.00003 0.00003 1.88610 A49 1.89738 0.00000 0.00000 -0.00001 -0.00001 1.89738 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 2.06026 0.00000 0.00000 0.00003 0.00003 2.06028 A52 2.10990 0.00000 0.00000 -0.00001 -0.00001 2.10989 A53 2.09696 0.00000 0.00000 -0.00002 -0.00002 2.09694 A54 2.06024 0.00000 0.00000 -0.00003 -0.00003 2.06021 A55 2.10987 0.00000 0.00000 0.00004 0.00004 2.10991 A56 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 D1 3.12863 0.00000 0.00000 0.00035 0.00035 3.12899 D2 1.12286 -0.00001 0.00000 0.00023 0.00023 1.12309 D3 -1.11712 0.00000 0.00000 0.00034 0.00034 -1.11679 D4 -3.12289 -0.00001 0.00000 0.00021 0.00021 -3.12268 D5 0.99900 0.00000 0.00000 0.00039 0.00039 0.99939 D6 -1.00677 -0.00001 0.00000 0.00027 0.00027 -1.00650 D7 0.28382 0.00000 0.00000 -0.00034 -0.00034 0.28347 D8 2.44017 0.00000 0.00000 -0.00017 -0.00017 2.44001 D9 1.18831 0.00000 0.00000 0.00070 0.00070 1.18901 D10 -0.98619 0.00000 0.00000 0.00069 0.00069 -0.98550 D11 -2.99076 0.00000 0.00000 0.00071 0.00071 -2.99005 D12 1.62949 0.00000 0.00000 0.00073 0.00073 1.63022 D13 -0.54501 0.00000 0.00000 0.00071 0.00071 -0.54430 D14 -2.54958 0.00000 0.00000 0.00074 0.00074 -2.54884 D15 2.96109 0.00000 0.00000 0.00070 0.00070 2.96179 D16 0.78658 0.00000 0.00000 0.00069 0.00069 0.78727 D17 -1.21798 0.00000 0.00000 0.00071 0.00071 -1.21727 D18 -0.58856 0.00000 0.00000 0.00069 0.00069 -0.58787 D19 -2.76306 0.00000 0.00000 0.00068 0.00068 -2.76238 D20 1.51556 0.00000 0.00000 0.00070 0.00070 1.51626 D21 -1.13622 0.00000 0.00000 0.00002 0.00002 -1.13620 D22 1.81398 0.00000 0.00000 0.00000 0.00000 1.81398 D23 -1.23827 0.00000 0.00000 -0.00021 -0.00021 -1.23848 D24 1.71192 0.00000 0.00000 -0.00022 -0.00022 1.71170 D25 -2.95052 0.00000 0.00000 0.00002 0.00002 -2.95050 D26 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00032 D27 0.61799 0.00001 0.00000 0.00003 0.00003 0.61803 D28 -2.71499 0.00000 0.00000 0.00002 0.00002 -2.71498 D29 -3.12928 0.00000 0.00000 0.00035 0.00035 -3.12893 D30 0.82441 0.00000 0.00000 0.00032 0.00032 0.82473 D31 -1.12345 0.00001 0.00000 0.00042 0.00042 -1.12303 D32 1.11652 0.00000 0.00000 0.00027 0.00027 1.11679 D33 -1.21297 0.00000 0.00000 0.00024 0.00024 -1.21273 D34 3.12235 0.00001 0.00000 0.00034 0.00034 3.12269 D35 -0.99972 0.00000 0.00000 0.00039 0.00039 -0.99933 D36 2.95397 0.00000 0.00000 0.00036 0.00036 2.95433 D37 1.00611 0.00001 0.00000 0.00045 0.00045 1.00656 D38 0.98492 0.00001 0.00000 0.00096 0.00096 0.98588 D39 2.98940 0.00001 0.00000 0.00100 0.00100 2.99040 D40 -1.18953 0.00001 0.00000 0.00081 0.00081 -1.18872 D41 -0.78801 0.00000 0.00000 0.00095 0.00095 -0.78706 D42 1.21647 0.00000 0.00000 0.00098 0.00098 1.21745 D43 -2.96246 0.00000 0.00000 0.00080 0.00080 -2.96166 D44 2.76229 0.00001 0.00000 0.00107 0.00107 2.76336 D45 -1.51641 0.00001 0.00000 0.00110 0.00110 -1.51531 D46 0.58785 0.00000 0.00000 0.00091 0.00091 0.58876 D47 1.13638 0.00000 0.00000 0.00002 0.00002 1.13640 D48 -1.81367 0.00000 0.00000 -0.00005 -0.00005 -1.81372 D49 2.95092 0.00000 0.00000 -0.00008 -0.00008 2.95083 D50 0.00086 0.00000 0.00000 -0.00015 -0.00015 0.00071 D51 -0.61827 -0.00001 0.00000 -0.00021 -0.00021 -0.61848 D52 2.71486 -0.00001 0.00000 -0.00028 -0.00028 2.71459 D53 2.29357 0.00000 0.00000 0.00002 0.00002 2.29360 D54 1.22302 0.00001 0.00000 -0.00014 -0.00014 1.22288 D55 -1.44261 0.00000 0.00000 -0.00069 -0.00069 -1.44330 D56 -2.51316 0.00000 0.00000 -0.00085 -0.00085 -2.51401 D57 0.00042 0.00000 0.00000 -0.00047 -0.00047 -0.00005 D58 1.80823 0.00000 0.00000 -0.00045 -0.00045 1.80779 D59 -1.91963 -0.00001 0.00000 -0.00059 -0.00059 -1.92022 D60 -1.80587 0.00000 0.00000 -0.00080 -0.00080 -1.80667 D61 0.00194 0.00000 0.00000 -0.00077 -0.00077 0.00117 D62 2.55726 -0.00001 0.00000 -0.00092 -0.00092 2.55634 D63 1.91999 0.00001 0.00000 -0.00005 -0.00005 1.91994 D64 -2.55538 0.00001 0.00000 -0.00002 -0.00002 -2.55540 D65 -0.00006 0.00000 0.00000 -0.00017 -0.00017 -0.00023 D66 1.89216 0.00000 0.00000 -0.00002 -0.00002 1.89215 D67 -2.77928 0.00000 0.00000 0.00043 0.00043 -2.77885 D68 -0.09602 0.00000 0.00000 -0.00011 -0.00011 -0.09613 D69 -0.39448 0.00000 0.00000 0.00046 0.00046 -0.39402 D70 0.44045 0.00000 0.00000 0.00074 0.00074 0.44118 D71 -0.90309 0.00000 0.00000 0.00054 0.00054 -0.90256 D72 -1.89233 0.00000 0.00000 0.00025 0.00025 -1.89208 D73 0.09613 0.00000 0.00000 0.00037 0.00037 0.09650 D74 2.77780 0.00000 0.00000 0.00029 0.00029 2.77809 D75 0.00054 0.00000 0.00000 -0.00106 -0.00106 -0.00053 D76 2.18148 0.00000 0.00000 -0.00106 -0.00106 2.18042 D77 -2.08787 0.00000 0.00000 -0.00110 -0.00110 -2.08897 D78 -2.18036 0.00000 0.00000 -0.00123 -0.00123 -2.18159 D79 0.00058 0.00000 0.00000 -0.00122 -0.00122 -0.00064 D80 2.01442 0.00000 0.00000 -0.00127 -0.00127 2.01316 D81 2.08911 0.00000 0.00000 -0.00127 -0.00127 2.08783 D82 -2.01314 0.00000 0.00000 -0.00127 -0.00127 -2.01441 D83 0.00070 0.00000 0.00000 -0.00131 -0.00131 -0.00061 D84 0.55613 0.00000 0.00000 -0.00066 -0.00066 0.55547 D85 -1.64184 0.00000 0.00000 -0.00064 -0.00064 -1.64248 D86 2.58555 0.00000 0.00000 -0.00063 -0.00063 2.58493 D87 -0.15200 0.00000 0.00000 -0.00043 -0.00043 -0.15243 D88 -2.17483 0.00000 0.00000 -0.00045 -0.00045 -2.17528 D89 1.88963 -0.00001 0.00000 -0.00045 -0.00045 1.88918 D90 0.15196 0.00000 0.00000 0.00033 0.00033 0.15229 D91 2.17481 0.00000 0.00000 0.00034 0.00034 2.17514 D92 -1.88971 0.00001 0.00000 0.00035 0.00035 -1.88936 D93 0.00038 0.00000 0.00000 -0.00025 -0.00025 0.00013 D94 2.95190 0.00000 0.00000 -0.00018 -0.00018 2.95172 D95 -2.95129 0.00000 0.00000 -0.00024 -0.00024 -2.95152 D96 0.00023 0.00000 0.00000 -0.00016 -0.00016 0.00007 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002485 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-6.283794D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248727 -0.238605 -0.030352 2 6 0 0.248848 -2.951999 -0.031373 3 6 0 1.857563 -0.895657 -1.283368 4 1 0 1.527137 -0.180566 -2.012235 5 6 0 1.857193 -2.295035 -1.283626 6 1 0 1.527139 -3.009465 -2.013362 7 1 0 0.402659 -4.025397 -0.134263 8 1 0 0.402805 0.834791 -0.132685 9 6 0 -0.844824 -2.366286 -0.892336 10 1 0 -0.786192 -2.751785 -1.926992 11 1 0 -1.816937 -2.731895 -0.497012 12 6 0 -0.844622 -0.823732 -0.892073 13 1 0 -0.785223 -0.437913 -1.926579 14 1 0 -1.816875 -0.457998 -0.497221 15 8 0 2.986518 -2.759966 -0.575970 16 8 0 2.986848 -0.431438 -0.575360 17 6 0 3.643691 -1.595968 -0.006263 18 1 0 4.687927 -1.596028 -0.342901 19 1 0 3.481655 -1.596195 1.079569 20 6 0 0.643333 -0.891749 1.129474 21 6 0 0.643332 -2.299680 1.129014 22 1 0 1.108199 -0.346615 1.945666 23 1 0 1.108125 -2.845384 1.944852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713394 0.000000 3 C 2.142456 2.895513 0.000000 4 H 2.359144 3.638499 1.073213 0.000000 5 C 2.895991 2.141614 1.399377 2.260705 0.000000 6 H 3.639276 2.359155 2.260587 2.828899 1.073248 7 H 3.791344 1.089233 3.637644 4.424246 2.535913 8 H 1.089216 3.791272 2.536699 2.414080 3.638093 9 C 2.542813 1.510111 3.101378 3.414344 2.731131 10 H 3.314269 2.169047 3.293767 3.459758 2.758627 11 H 3.271274 2.129022 4.182352 4.470795 3.782703 12 C 1.510082 2.542833 2.731316 2.700678 3.101265 13 H 2.168975 3.313870 2.758182 2.328212 3.293122 14 H 2.129040 3.271737 3.782996 3.681663 4.182333 15 O 3.761710 2.797910 2.291418 3.293320 1.411493 16 O 2.798486 3.761089 1.411403 2.063565 2.291453 17 C 3.656337 3.655737 2.304710 3.241464 2.304762 18 H 4.652611 4.652003 3.063652 3.844582 3.063761 19 H 3.677880 3.677423 2.951592 3.922167 2.951600 20 C 1.388347 2.397460 2.701143 3.340243 3.043964 21 C 2.397473 1.388393 3.043883 3.890913 2.700798 22 H 2.157547 3.381596 3.360008 3.983474 3.845212 23 H 3.381612 2.157589 3.845061 4.789089 3.359622 6 7 8 9 10 6 H 0.000000 7 H 2.414040 0.000000 8 H 4.424859 4.860189 0.000000 9 C 2.701220 2.209873 3.518600 0.000000 10 H 2.329240 2.499867 4.182916 1.105695 0.000000 11 H 3.682283 2.594483 4.216781 1.111285 1.762860 12 C 3.414670 3.518614 2.209852 1.542554 2.189032 13 H 3.459397 4.182524 2.499849 2.189025 2.313873 14 H 4.471140 4.217156 2.594450 2.177742 2.892752 15 O 2.063524 2.910798 4.449085 3.864486 4.007327 16 O 3.293148 4.448499 2.911455 4.304163 4.631064 17 C 3.241329 4.052505 4.053137 4.639535 4.964774 18 H 3.844324 4.930404 4.931059 5.613066 5.814731 19 H 3.922204 4.105438 4.105919 4.816624 5.346898 20 C 3.891433 3.387433 2.152171 2.911458 3.852955 21 C 3.340574 2.152182 3.387426 2.510956 3.403984 22 H 4.789591 4.284545 2.492558 3.993448 4.936704 23 H 3.983712 2.492555 4.284546 3.477525 4.311424 11 12 13 14 15 11 H 0.000000 12 C 2.177741 0.000000 13 H 2.893172 1.105706 0.000000 14 H 2.273897 1.111281 1.762887 0.000000 15 O 4.804186 4.304248 4.630562 5.327085 0.000000 16 O 5.326781 3.864500 4.006788 4.804431 2.328529 17 C 5.599074 4.639608 4.964271 5.599446 1.453044 18 H 6.605089 5.613121 5.814176 6.605405 2.074576 19 H 5.643625 4.816715 5.346474 5.644127 2.083347 20 C 3.476280 2.511033 3.403850 2.981090 3.448085 21 C 2.980552 2.911567 3.852739 3.476931 2.934171 22 H 4.495849 3.477631 4.311342 3.812632 3.963710 23 H 3.812030 3.993550 4.936463 4.496550 3.144870 16 17 18 19 20 16 O 0.000000 17 C 1.453082 0.000000 18 H 2.074604 1.097157 0.000000 19 H 2.083334 1.097855 1.865077 0.000000 20 C 2.934349 3.284505 4.361495 2.924860 0.000000 21 C 3.447795 3.284239 4.361240 2.924623 1.407932 22 H 3.145169 3.435058 4.428659 2.818664 1.086021 23 H 3.963358 3.434674 4.428283 2.818304 2.167387 21 22 23 21 C 0.000000 22 H 2.167369 0.000000 23 H 1.086010 2.498769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991036 1.356754 0.290918 2 6 0 -0.990262 -1.356640 0.291140 3 6 0 0.622486 0.699517 -0.955960 4 1 0 0.294531 1.414195 -1.686347 5 6 0 0.622452 -0.699861 -0.955579 6 1 0 0.295216 -1.414704 -1.686179 7 1 0 -0.835821 -2.430048 0.189300 8 1 0 -0.836846 2.430140 0.188652 9 6 0 -2.080947 -0.771585 -0.574048 10 1 0 -2.018475 -1.157543 -1.608308 11 1 0 -3.054399 -1.137247 -0.182081 12 6 0 -2.081116 0.770969 -0.574491 13 1 0 -2.018062 1.156330 -1.608951 14 1 0 -3.054880 1.136649 -0.183331 15 8 0 1.749317 -1.164196 -0.243624 16 8 0 1.749087 1.164332 -0.244079 17 6 0 2.404144 0.000221 0.327928 18 1 0 3.449592 0.000258 -0.004925 19 1 0 2.238175 0.000451 1.413165 20 6 0 -0.600478 0.704236 1.452464 21 6 0 -0.600141 -0.703696 1.452649 22 1 0 -0.138702 1.249854 2.270086 23 1 0 -0.138176 -1.248915 2.270416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533619 1.0814182 0.9942658 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1410167495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000028 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615374793119E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9998 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 0.000002163 -0.000011865 0.000039505 2 6 -0.000003459 0.000008346 0.000040176 3 6 -0.000006972 -0.000040360 0.000004159 4 1 0.000022371 -0.000002761 -0.000013840 5 6 0.000012110 0.000041720 -0.000010048 6 1 0.000006783 0.000002683 -0.000003942 7 1 0.000001902 0.000001114 0.000000514 8 1 -0.000000704 -0.000000193 0.000003283 9 6 0.000003443 -0.000003022 -0.000002979 10 1 -0.000001473 -0.000001797 0.000000388 11 1 0.000000726 0.000001900 0.000002665 12 6 0.000002768 0.000000873 -0.000001907 13 1 -0.000009069 0.000002540 0.000001594 14 1 0.000000749 -0.000001239 0.000002398 15 8 -0.000003582 -0.000002237 -0.000005814 16 8 -0.000000418 0.000000823 -0.000007332 17 6 -0.000000880 0.000000220 0.000001182 18 1 0.000000473 0.000000188 0.000001654 19 1 -0.000001622 -0.000000201 0.000000095 20 6 -0.000011290 0.000031712 -0.000025740 21 6 -0.000009206 -0.000028750 -0.000026134 22 1 -0.000003211 0.000001003 0.000000381 23 1 -0.000001604 -0.000000698 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041720 RMS 0.000012936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032529 RMS 0.000004906 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07211 0.00134 0.00276 0.00493 0.00558 Eigenvalues --- 0.00601 0.00915 0.00992 0.01189 0.01409 Eigenvalues --- 0.01509 0.01712 0.01847 0.02220 0.02315 Eigenvalues --- 0.02446 0.02619 0.02749 0.02962 0.03091 Eigenvalues --- 0.03453 0.04024 0.04370 0.04794 0.05118 Eigenvalues --- 0.05223 0.05672 0.06293 0.06790 0.06911 Eigenvalues --- 0.07169 0.07818 0.08521 0.08900 0.09896 Eigenvalues --- 0.10201 0.10382 0.10475 0.12717 0.18984 Eigenvalues --- 0.21210 0.22202 0.22801 0.23882 0.24083 Eigenvalues --- 0.24667 0.25112 0.25172 0.26301 0.26732 Eigenvalues --- 0.26872 0.27498 0.28117 0.28631 0.30763 Eigenvalues --- 0.32262 0.32409 0.35530 0.36430 0.42081 Eigenvalues --- 0.54587 0.54848 0.61089 Eigenvectors required to have negative eigenvalues: R6 R1 D62 D64 R2 1 0.56667 0.45828 0.17946 -0.17448 0.15253 D58 A21 D67 D74 D60 1 -0.14917 0.14751 -0.14169 0.13596 0.13469 RFO step: Lambda0=7.906701058D-09 Lambda=-4.50699233D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021531 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04866 0.00001 0.00000 -0.00004 -0.00004 4.04862 R2 4.45814 0.00001 0.00000 0.00062 0.00062 4.45876 R3 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 R4 2.85364 0.00000 0.00000 0.00000 0.00000 2.85365 R5 2.62360 -0.00003 0.00000 -0.00002 -0.00002 2.62357 R6 4.04706 0.00002 0.00000 0.00005 0.00005 4.04711 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.85370 0.00000 0.00000 0.00000 0.00000 2.85369 R9 2.62368 -0.00003 0.00000 -0.00002 -0.00002 2.62366 R10 2.02808 0.00000 0.00000 0.00002 0.00002 2.02809 R11 2.64444 -0.00003 0.00000 -0.00003 -0.00003 2.64441 R12 2.66717 0.00000 0.00000 0.00002 0.00002 2.66718 R13 4.56195 0.00001 0.00000 0.00052 0.00052 4.56247 R14 4.39968 0.00001 0.00000 0.00103 0.00103 4.40071 R15 2.02814 0.00000 0.00000 0.00000 0.00000 2.02815 R16 2.66734 0.00000 0.00000 -0.00001 -0.00001 2.66732 R17 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R18 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91500 0.00000 0.00000 0.00001 0.00001 2.91502 R20 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08947 R21 2.10002 0.00000 0.00000 0.00001 0.00001 2.10002 R22 2.74585 0.00000 0.00000 0.00001 0.00001 2.74587 R23 2.74593 0.00000 0.00000 0.00000 0.00000 2.74593 R24 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.66061 0.00002 0.00000 0.00001 0.00001 2.66062 R27 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R28 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 A1 1.71232 0.00000 0.00000 0.00004 0.00004 1.71236 A2 1.66205 0.00000 0.00000 0.00003 0.00003 1.66207 A3 1.70204 0.00000 0.00000 0.00002 0.00002 1.70207 A4 1.49321 0.00000 0.00000 0.00017 0.00017 1.49338 A5 2.16441 0.00000 0.00000 -0.00006 -0.00006 2.16435 A6 2.01602 0.00000 0.00000 -0.00001 -0.00001 2.01602 A7 2.09658 0.00000 0.00000 -0.00001 -0.00001 2.09657 A8 2.09465 0.00000 0.00000 -0.00002 -0.00002 2.09462 A9 1.71229 0.00000 0.00000 -0.00006 -0.00006 1.71223 A10 1.66247 0.00000 0.00000 -0.00003 -0.00003 1.66244 A11 1.70237 0.00000 0.00000 0.00009 0.00009 1.70245 A12 2.01599 0.00000 0.00000 0.00004 0.00004 2.01603 A13 2.09651 0.00000 0.00000 0.00001 0.00001 2.09652 A14 2.09445 0.00000 0.00000 -0.00005 -0.00005 2.09440 A15 1.88241 0.00000 0.00000 -0.00001 -0.00001 1.88240 A16 1.77888 0.00000 0.00000 0.00002 0.00002 1.77889 A17 2.29977 0.00000 0.00000 -0.00009 -0.00009 2.29967 A18 1.94752 0.00000 0.00000 -0.00009 -0.00009 1.94742 A19 1.90626 0.00000 0.00000 -0.00002 -0.00002 1.90624 A20 0.96206 0.00000 0.00000 -0.00018 -0.00018 0.96188 A21 1.46548 0.00000 0.00000 -0.00023 -0.00023 1.46525 A22 1.77946 0.00000 0.00000 -0.00052 -0.00052 1.77894 A23 1.10993 0.00000 0.00000 -0.00018 -0.00018 1.10976 A24 1.88268 0.00000 0.00000 0.00001 0.00001 1.88269 A25 1.53321 0.00000 0.00000 0.00019 0.00019 1.53339 A26 1.77897 0.00000 0.00000 -0.00023 -0.00023 1.77874 A27 2.29947 0.00000 0.00000 -0.00006 -0.00006 2.29941 A28 1.90613 0.00000 0.00000 0.00003 0.00003 1.90616 A29 1.94730 0.00000 0.00000 0.00002 0.00002 1.94732 A30 1.93893 0.00000 0.00000 0.00003 0.00003 1.93896 A31 1.87875 0.00000 0.00000 -0.00003 -0.00003 1.87872 A32 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96888 A33 1.83855 0.00000 0.00000 0.00001 0.00001 1.83856 A34 1.92709 0.00000 0.00000 0.00003 0.00003 1.92712 A35 1.90609 0.00000 0.00000 -0.00003 -0.00003 1.90606 A36 1.96890 0.00000 0.00000 0.00001 0.00001 1.96891 A37 1.93885 0.00000 0.00000 0.00005 0.00005 1.93890 A38 1.87881 0.00000 0.00000 -0.00003 -0.00003 1.87878 A39 1.92707 0.00000 0.00000 0.00002 0.00002 1.92709 A40 1.90610 0.00000 0.00000 -0.00003 -0.00003 1.90607 A41 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A42 1.69748 0.00000 0.00000 0.00001 0.00001 1.69749 A43 1.86980 0.00000 0.00000 -0.00003 -0.00003 1.86977 A44 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 A45 1.85876 -0.00001 0.00000 -0.00002 -0.00002 1.85874 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89744 0.00000 0.00000 0.00001 0.00001 1.89745 A48 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A49 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 A52 2.10989 0.00000 0.00000 0.00001 0.00001 2.10990 A53 2.09694 0.00000 0.00000 0.00001 0.00001 2.09694 A54 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 A55 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A56 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 D1 3.12899 0.00000 0.00000 0.00025 0.00025 3.12924 D2 1.12309 0.00000 0.00000 0.00027 0.00027 1.12336 D3 -1.11679 0.00000 0.00000 0.00026 0.00026 -1.11653 D4 -3.12268 0.00000 0.00000 0.00028 0.00028 -3.12240 D5 0.99939 0.00000 0.00000 0.00024 0.00024 0.99963 D6 -1.00650 0.00000 0.00000 0.00026 0.00026 -1.00624 D7 0.28347 0.00000 0.00000 -0.00005 -0.00005 0.28342 D8 2.44001 0.00000 0.00000 0.00003 0.00003 2.44003 D9 1.18901 0.00000 0.00000 0.00012 0.00012 1.18913 D10 -0.98550 0.00000 0.00000 0.00004 0.00004 -0.98546 D11 -2.99005 0.00000 0.00000 0.00007 0.00007 -2.98998 D12 1.63022 0.00000 0.00000 0.00011 0.00011 1.63032 D13 -0.54430 0.00000 0.00000 0.00003 0.00003 -0.54427 D14 -2.54884 0.00000 0.00000 0.00006 0.00006 -2.54879 D15 2.96179 0.00000 0.00000 0.00017 0.00017 2.96196 D16 0.78727 0.00000 0.00000 0.00010 0.00010 0.78737 D17 -1.21727 0.00000 0.00000 0.00012 0.00012 -1.21715 D18 -0.58787 0.00000 0.00000 0.00008 0.00008 -0.58779 D19 -2.76238 0.00000 0.00000 0.00000 0.00000 -2.76239 D20 1.51626 0.00000 0.00000 0.00003 0.00003 1.51628 D21 -1.13620 0.00000 0.00000 0.00004 0.00004 -1.13616 D22 1.81398 0.00000 0.00000 0.00008 0.00008 1.81406 D23 -1.23848 0.00000 0.00000 -0.00010 -0.00010 -1.23858 D24 1.71170 0.00000 0.00000 -0.00006 -0.00006 1.71164 D25 -2.95050 0.00000 0.00000 -0.00002 -0.00002 -2.95052 D26 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D27 0.61803 0.00000 0.00000 0.00008 0.00008 0.61811 D28 -2.71498 0.00000 0.00000 0.00012 0.00012 -2.71486 D29 -3.12893 0.00000 0.00000 0.00028 0.00028 -3.12864 D30 0.82473 0.00000 0.00000 0.00026 0.00026 0.82500 D31 -1.12303 0.00000 0.00000 0.00021 0.00021 -1.12282 D32 1.11679 0.00000 0.00000 0.00026 0.00026 1.11706 D33 -1.21273 0.00000 0.00000 0.00024 0.00024 -1.21249 D34 3.12269 0.00000 0.00000 0.00019 0.00019 3.12288 D35 -0.99933 0.00000 0.00000 0.00030 0.00030 -0.99903 D36 2.95433 0.00000 0.00000 0.00028 0.00028 2.95461 D37 1.00656 0.00000 0.00000 0.00023 0.00023 1.00679 D38 0.98588 0.00000 0.00000 0.00018 0.00018 0.98606 D39 2.99040 0.00000 0.00000 0.00019 0.00019 2.99058 D40 -1.18872 0.00000 0.00000 0.00012 0.00012 -1.18860 D41 -0.78706 0.00000 0.00000 0.00025 0.00025 -0.78681 D42 1.21745 0.00000 0.00000 0.00026 0.00026 1.21771 D43 -2.96166 0.00000 0.00000 0.00019 0.00019 -2.96147 D44 2.76336 0.00000 0.00000 0.00025 0.00025 2.76362 D45 -1.51531 0.00000 0.00000 0.00027 0.00027 -1.51505 D46 0.58876 0.00000 0.00000 0.00020 0.00020 0.58896 D47 1.13640 0.00000 0.00000 -0.00004 -0.00004 1.13636 D48 -1.81372 0.00000 0.00000 -0.00009 -0.00009 -1.81381 D49 2.95083 0.00000 0.00000 -0.00005 -0.00005 2.95078 D50 0.00071 0.00000 0.00000 -0.00011 -0.00011 0.00061 D51 -0.61848 0.00000 0.00000 -0.00005 -0.00005 -0.61853 D52 2.71459 0.00000 0.00000 -0.00010 -0.00010 2.71448 D53 2.29360 0.00000 0.00000 0.00017 0.00017 2.29376 D54 1.22288 0.00001 0.00000 0.00030 0.00030 1.22318 D55 -1.44330 0.00000 0.00000 -0.00028 -0.00028 -1.44358 D56 -2.51401 0.00000 0.00000 -0.00015 -0.00015 -2.51416 D57 -0.00005 0.00000 0.00000 -0.00031 -0.00031 -0.00036 D58 1.80779 0.00000 0.00000 -0.00006 -0.00006 1.80773 D59 -1.92022 0.00000 0.00000 -0.00006 -0.00006 -1.92029 D60 -1.80667 0.00000 0.00000 -0.00076 -0.00076 -1.80744 D61 0.00117 0.00000 0.00000 -0.00051 -0.00051 0.00065 D62 2.55634 0.00000 0.00000 -0.00052 -0.00052 2.55582 D63 1.91994 0.00000 0.00000 -0.00031 -0.00031 1.91964 D64 -2.55540 0.00000 0.00000 -0.00005 -0.00005 -2.55546 D65 -0.00023 0.00000 0.00000 -0.00006 -0.00006 -0.00029 D66 1.89215 0.00000 0.00000 -0.00011 -0.00011 1.89203 D67 -2.77885 0.00000 0.00000 0.00026 0.00026 -2.77859 D68 -0.09613 0.00000 0.00000 -0.00011 -0.00011 -0.09624 D69 -0.39402 0.00000 0.00000 0.00007 0.00007 -0.39396 D70 0.44118 0.00000 0.00000 0.00005 0.00005 0.44123 D71 -0.90256 0.00000 0.00000 0.00008 0.00008 -0.90247 D72 -1.89208 0.00000 0.00000 0.00029 0.00029 -1.89179 D73 0.09650 0.00000 0.00000 0.00020 0.00020 0.09670 D74 2.77809 0.00000 0.00000 0.00017 0.00017 2.77825 D75 -0.00053 0.00000 0.00000 -0.00020 -0.00020 -0.00072 D76 2.18042 0.00000 0.00000 -0.00010 -0.00010 2.18032 D77 -2.08897 0.00000 0.00000 -0.00014 -0.00014 -2.08911 D78 -2.18159 0.00000 0.00000 -0.00025 -0.00025 -2.18184 D79 -0.00064 0.00000 0.00000 -0.00016 -0.00016 -0.00080 D80 2.01316 0.00000 0.00000 -0.00020 -0.00020 2.01296 D81 2.08783 0.00000 0.00000 -0.00027 -0.00027 2.08756 D82 -2.01441 0.00000 0.00000 -0.00017 -0.00017 -2.01458 D83 -0.00061 0.00000 0.00000 -0.00021 -0.00021 -0.00083 D84 0.55547 0.00000 0.00000 -0.00008 -0.00008 0.55539 D85 -1.64248 0.00000 0.00000 -0.00015 -0.00015 -1.64263 D86 2.58493 0.00000 0.00000 -0.00011 -0.00011 2.58482 D87 -0.15243 0.00000 0.00000 -0.00026 -0.00026 -0.15269 D88 -2.17528 0.00000 0.00000 -0.00026 -0.00026 -2.17553 D89 1.88918 0.00000 0.00000 -0.00026 -0.00026 1.88892 D90 0.15229 0.00000 0.00000 0.00023 0.00023 0.15252 D91 2.17514 0.00000 0.00000 0.00022 0.00022 2.17536 D92 -1.88936 0.00000 0.00000 0.00023 0.00023 -1.88913 D93 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00004 D94 2.95172 0.00000 0.00000 -0.00004 -0.00004 2.95168 D95 -2.95152 0.00000 0.00000 -0.00013 -0.00013 -2.95166 D96 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.858166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1425 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3591 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5101 -DE/DX = 0.0 ! ! R5 R(1,20) 1.3883 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1416 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0892 -DE/DX = 0.0 ! ! R8 R(2,9) 1.5101 -DE/DX = 0.0 ! ! R9 R(2,21) 1.3884 -DE/DX = 0.0 ! ! R10 R(3,4) 1.0732 -DE/DX = 0.0 ! ! R11 R(3,5) 1.3994 -DE/DX = 0.0 ! ! R12 R(3,16) 1.4114 -DE/DX = 0.0 ! ! R13 R(4,8) 2.4141 -DE/DX = 0.0 ! ! R14 R(4,13) 2.3282 -DE/DX = 0.0 ! ! R15 R(5,6) 1.0732 -DE/DX = 0.0 ! ! R16 R(5,15) 1.4115 -DE/DX = 0.0 ! ! R17 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R18 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R20 R(12,13) 1.1057 -DE/DX = 0.0 ! ! R21 R(12,14) 1.1113 -DE/DX = 0.0 ! ! R22 R(15,17) 1.453 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4531 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0972 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0979 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4079 -DE/DX = 0.0 ! ! R27 R(20,22) 1.086 -DE/DX = 0.0 ! ! R28 R(21,23) 1.086 -DE/DX = 0.0 ! ! A1 A(3,1,8) 98.1089 -DE/DX = 0.0 ! ! A2 A(3,1,12) 95.2282 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.5199 -DE/DX = 0.0 ! ! A4 A(4,1,12) 85.5547 -DE/DX = 0.0 ! ! A5 A(4,1,20) 124.0116 -DE/DX = 0.0 ! ! A6 A(8,1,12) 115.5095 -DE/DX = 0.0 ! ! A7 A(8,1,20) 120.1254 -DE/DX = 0.0 ! ! A8 A(12,1,20) 120.0144 -DE/DX = 0.0 ! ! A9 A(5,2,7) 98.1068 -DE/DX = 0.0 ! ! A10 A(5,2,9) 95.2525 -DE/DX = 0.0 ! ! A11 A(5,2,21) 97.5384 -DE/DX = 0.0 ! ! A12 A(7,2,9) 115.508 -DE/DX = 0.0 ! ! A13 A(7,2,21) 120.1213 -DE/DX = 0.0 ! ! A14 A(9,2,21) 120.0032 -DE/DX = 0.0 ! ! A15 A(1,3,5) 107.8539 -DE/DX = 0.0 ! ! A16 A(1,3,16) 101.922 -DE/DX = 0.0 ! ! A17 A(4,3,5) 131.767 -DE/DX = 0.0 ! ! A18 A(4,3,16) 111.5844 -DE/DX = 0.0 ! ! A19 A(5,3,16) 109.2209 -DE/DX = 0.0 ! ! A20 A(1,4,13) 55.1219 -DE/DX = 0.0 ! ! A21 A(3,4,8) 83.9656 -DE/DX = 0.0 ! ! A22 A(3,4,13) 101.9555 -DE/DX = 0.0 ! ! A23 A(8,4,13) 63.5945 -DE/DX = 0.0 ! ! A24 A(2,5,3) 107.8696 -DE/DX = 0.0 ! ! A25 A(2,5,6) 87.8462 -DE/DX = 0.0 ! ! A26 A(2,5,15) 101.9273 -DE/DX = 0.0 ! ! A27 A(3,5,6) 131.7497 -DE/DX = 0.0 ! ! A28 A(3,5,15) 109.2133 -DE/DX = 0.0 ! ! A29 A(6,5,15) 111.5721 -DE/DX = 0.0 ! ! A30 A(2,9,10) 111.0923 -DE/DX = 0.0 ! ! A31 A(2,9,11) 107.6446 -DE/DX = 0.0 ! ! A32 A(2,9,12) 112.8095 -DE/DX = 0.0 ! ! A33 A(10,9,11) 105.341 -DE/DX = 0.0 ! ! A34 A(10,9,12) 110.414 -DE/DX = 0.0 ! ! A35 A(11,9,12) 109.2111 -DE/DX = 0.0 ! ! A36 A(1,12,9) 112.8098 -DE/DX = 0.0 ! ! A37 A(1,12,13) 111.0878 -DE/DX = 0.0 ! ! A38 A(1,12,14) 107.6481 -DE/DX = 0.0 ! ! A39 A(9,12,13) 110.4128 -DE/DX = 0.0 ! ! A40 A(9,12,14) 109.2115 -DE/DX = 0.0 ! ! A41 A(13,12,14) 105.3428 -DE/DX = 0.0 ! ! A42 A(4,13,12) 97.2584 -DE/DX = 0.0 ! ! A43 A(5,15,17) 107.1314 -DE/DX = 0.0 ! ! A44 A(3,16,17) 107.1306 -DE/DX = 0.0 ! ! A45 A(15,17,16) 106.499 -DE/DX = 0.0 ! ! A46 A(15,17,18) 108.0661 -DE/DX = 0.0 ! ! A47 A(15,17,19) 108.7153 -DE/DX = 0.0 ! ! A48 A(16,17,18) 108.0657 -DE/DX = 0.0 ! ! A49 A(16,17,19) 108.7118 -DE/DX = 0.0 ! ! A50 A(18,17,19) 116.3556 -DE/DX = 0.0 ! ! A51 A(1,20,21) 118.0456 -DE/DX = 0.0 ! ! A52 A(1,20,22) 120.8879 -DE/DX = 0.0 ! ! A53 A(21,20,22) 120.1457 -DE/DX = 0.0 ! ! A54 A(2,21,20) 118.0415 -DE/DX = 0.0 ! ! A55 A(2,21,23) 120.8888 -DE/DX = 0.0 ! ! A56 A(20,21,23) 120.1483 -DE/DX = 0.0 ! ! D1 D(8,1,3,5) 179.2779 -DE/DX = 0.0 ! ! D2 D(8,1,3,16) 64.3486 -DE/DX = 0.0 ! ! D3 D(12,1,3,5) -63.9871 -DE/DX = 0.0 ! ! D4 D(12,1,3,16) -178.9164 -DE/DX = 0.0 ! ! D5 D(20,1,3,5) 57.2609 -DE/DX = 0.0 ! ! D6 D(20,1,3,16) -57.6684 -DE/DX = 0.0 ! ! D7 D(12,1,4,13) 16.2418 -DE/DX = 0.0 ! ! D8 D(20,1,4,13) 139.8022 -DE/DX = 0.0 ! ! D9 D(3,1,12,9) 68.1255 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -56.4651 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) -171.317 -DE/DX = 0.0 ! ! D12 D(4,1,12,9) 93.4046 -DE/DX = 0.0 ! ! D13 D(4,1,12,13) -31.186 -DE/DX = 0.0 ! ! D14 D(4,1,12,14) -146.038 -DE/DX = 0.0 ! ! D15 D(8,1,12,9) 169.6981 -DE/DX = 0.0 ! ! D16 D(8,1,12,13) 45.1075 -DE/DX = 0.0 ! ! D17 D(8,1,12,14) -69.7445 -DE/DX = 0.0 ! ! D18 D(20,1,12,9) -33.6824 -DE/DX = 0.0 ! ! D19 D(20,1,12,13) -158.273 -DE/DX = 0.0 ! ! D20 D(20,1,12,14) 86.8751 -DE/DX = 0.0 ! ! D21 D(3,1,20,21) -65.0996 -DE/DX = 0.0 ! ! D22 D(3,1,20,22) 103.9333 -DE/DX = 0.0 ! ! D23 D(4,1,20,21) -70.9596 -DE/DX = 0.0 ! ! D24 D(4,1,20,22) 98.0733 -DE/DX = 0.0 ! ! D25 D(8,1,20,21) -169.051 -DE/DX = 0.0 ! ! D26 D(8,1,20,22) -0.0181 -DE/DX = 0.0 ! ! D27 D(12,1,20,21) 35.4104 -DE/DX = 0.0 ! ! D28 D(12,1,20,22) -155.5567 -DE/DX = 0.0 ! ! D29 D(7,2,5,3) -179.2743 -DE/DX = 0.0 ! ! D30 D(7,2,5,6) 47.2537 -DE/DX = 0.0 ! ! D31 D(7,2,5,15) -64.3451 -DE/DX = 0.0 ! ! D32 D(9,2,5,3) 63.9876 -DE/DX = 0.0 ! ! D33 D(9,2,5,6) -69.4844 -DE/DX = 0.0 ! ! D34 D(9,2,5,15) 178.9168 -DE/DX = 0.0 ! ! D35 D(21,2,5,3) -57.2575 -DE/DX = 0.0 ! ! D36 D(21,2,5,6) 169.2705 -DE/DX = 0.0 ! ! D37 D(21,2,5,15) 57.6717 -DE/DX = 0.0 ! ! D38 D(5,2,9,10) 56.4869 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 171.337 -DE/DX = 0.0 ! ! D40 D(5,2,9,12) -68.1085 -DE/DX = 0.0 ! ! D41 D(7,2,9,10) -45.0952 -DE/DX = 0.0 ! ! D42 D(7,2,9,11) 69.7548 -DE/DX = 0.0 ! ! D43 D(7,2,9,12) -169.6907 -DE/DX = 0.0 ! ! D44 D(21,2,9,10) 158.3289 -DE/DX = 0.0 ! ! D45 D(21,2,9,11) -86.821 -DE/DX = 0.0 ! ! D46 D(21,2,9,12) 33.7334 -DE/DX = 0.0 ! ! D47 D(5,2,21,20) 65.111 -DE/DX = 0.0 ! ! D48 D(5,2,21,23) -103.9184 -DE/DX = 0.0 ! ! D49 D(7,2,21,20) 169.0704 -DE/DX = 0.0 ! ! D50 D(7,2,21,23) 0.0409 -DE/DX = 0.0 ! ! D51 D(9,2,21,20) -35.4362 -DE/DX = 0.0 ! ! D52 D(9,2,21,23) 155.5343 -DE/DX = 0.0 ! ! D53 D(5,3,4,8) 131.4134 -DE/DX = 0.0 ! ! D54 D(5,3,4,13) 70.0661 -DE/DX = 0.0 ! ! D55 D(16,3,4,8) -82.6949 -DE/DX = 0.0 ! ! D56 D(16,3,4,13) -144.0422 -DE/DX = 0.0 ! ! D57 D(1,3,5,2) -0.003 -DE/DX = 0.0 ! ! D58 D(1,3,5,6) 103.5786 -DE/DX = 0.0 ! ! D59 D(1,3,5,15) -110.0207 -DE/DX = 0.0 ! ! D60 D(4,3,5,2) -103.5147 -DE/DX = 0.0 ! ! D61 D(4,3,5,6) 0.0668 -DE/DX = 0.0 ! ! D62 D(4,3,5,15) 146.4675 -DE/DX = 0.0 ! ! D63 D(16,3,5,2) 110.0047 -DE/DX = 0.0 ! ! D64 D(16,3,5,6) -146.4138 -DE/DX = 0.0 ! ! D65 D(16,3,5,15) -0.0131 -DE/DX = 0.0 ! ! D66 D(1,3,16,17) 108.412 -DE/DX = 0.0 ! ! D67 D(4,3,16,17) -159.2165 -DE/DX = 0.0 ! ! D68 D(5,3,16,17) -5.508 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) -22.576 -DE/DX = 0.0 ! ! D70 D(3,4,13,12) 25.2779 -DE/DX = 0.0 ! ! D71 D(8,4,13,12) -51.7128 -DE/DX = 0.0 ! ! D72 D(2,5,15,17) -108.4082 -DE/DX = 0.0 ! ! D73 D(3,5,15,17) 5.5289 -DE/DX = 0.0 ! ! D74 D(6,5,15,17) 159.1726 -DE/DX = 0.0 ! ! D75 D(2,9,12,1) -0.0302 -DE/DX = 0.0 ! ! D76 D(2,9,12,13) 124.9287 -DE/DX = 0.0 ! ! D77 D(2,9,12,14) -119.6892 -DE/DX = 0.0 ! ! D78 D(10,9,12,1) -124.9957 -DE/DX = 0.0 ! ! D79 D(10,9,12,13) -0.0368 -DE/DX = 0.0 ! ! D80 D(10,9,12,14) 115.3453 -DE/DX = 0.0 ! ! D81 D(11,9,12,1) 119.624 -DE/DX = 0.0 ! ! D82 D(11,9,12,13) -115.4171 -DE/DX = 0.0 ! ! D83 D(11,9,12,14) -0.035 -DE/DX = 0.0 ! ! D84 D(1,12,13,4) 31.8263 -DE/DX = 0.0 ! ! D85 D(9,12,13,4) -94.1075 -DE/DX = 0.0 ! ! D86 D(14,12,13,4) 148.1054 -DE/DX = 0.0 ! ! D87 D(5,15,17,16) -8.7334 -DE/DX = 0.0 ! ! D88 D(5,15,17,18) -124.6341 -DE/DX = 0.0 ! ! D89 D(5,15,17,19) 108.242 -DE/DX = 0.0 ! ! D90 D(3,16,17,15) 8.7255 -DE/DX = 0.0 ! ! D91 D(3,16,17,18) 124.6265 -DE/DX = 0.0 ! ! D92 D(3,16,17,19) -108.2522 -DE/DX = 0.0 ! ! D93 D(1,20,21,2) 0.0075 -DE/DX = 0.0 ! ! D94 D(1,20,21,23) 169.1213 -DE/DX = 0.0 ! ! D95 D(22,20,21,2) -169.1099 -DE/DX = 0.0 ! ! D96 D(22,20,21,23) 0.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248727 -0.238605 -0.030352 2 6 0 0.248848 -2.951999 -0.031373 3 6 0 1.857563 -0.895657 -1.283368 4 1 0 1.527137 -0.180566 -2.012235 5 6 0 1.857193 -2.295035 -1.283626 6 1 0 1.527139 -3.009465 -2.013362 7 1 0 0.402659 -4.025397 -0.134263 8 1 0 0.402805 0.834791 -0.132685 9 6 0 -0.844824 -2.366286 -0.892336 10 1 0 -0.786192 -2.751785 -1.926992 11 1 0 -1.816937 -2.731895 -0.497012 12 6 0 -0.844622 -0.823732 -0.892073 13 1 0 -0.785223 -0.437913 -1.926579 14 1 0 -1.816875 -0.457998 -0.497221 15 8 0 2.986518 -2.759966 -0.575970 16 8 0 2.986848 -0.431438 -0.575360 17 6 0 3.643691 -1.595968 -0.006263 18 1 0 4.687927 -1.596028 -0.342901 19 1 0 3.481655 -1.596195 1.079569 20 6 0 0.643333 -0.891749 1.129474 21 6 0 0.643332 -2.299680 1.129014 22 1 0 1.108199 -0.346615 1.945666 23 1 0 1.108125 -2.845384 1.944852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713394 0.000000 3 C 2.142456 2.895513 0.000000 4 H 2.359144 3.638499 1.073213 0.000000 5 C 2.895991 2.141614 1.399377 2.260705 0.000000 6 H 3.639276 2.359155 2.260587 2.828899 1.073248 7 H 3.791344 1.089233 3.637644 4.424246 2.535913 8 H 1.089216 3.791272 2.536699 2.414080 3.638093 9 C 2.542813 1.510111 3.101378 3.414344 2.731131 10 H 3.314269 2.169047 3.293767 3.459758 2.758627 11 H 3.271274 2.129022 4.182352 4.470795 3.782703 12 C 1.510082 2.542833 2.731316 2.700678 3.101265 13 H 2.168975 3.313870 2.758182 2.328212 3.293122 14 H 2.129040 3.271737 3.782996 3.681663 4.182333 15 O 3.761710 2.797910 2.291418 3.293320 1.411493 16 O 2.798486 3.761089 1.411403 2.063565 2.291453 17 C 3.656337 3.655737 2.304710 3.241464 2.304762 18 H 4.652611 4.652003 3.063652 3.844582 3.063761 19 H 3.677880 3.677423 2.951592 3.922167 2.951600 20 C 1.388347 2.397460 2.701143 3.340243 3.043964 21 C 2.397473 1.388393 3.043883 3.890913 2.700798 22 H 2.157547 3.381596 3.360008 3.983474 3.845212 23 H 3.381612 2.157589 3.845061 4.789089 3.359622 6 7 8 9 10 6 H 0.000000 7 H 2.414040 0.000000 8 H 4.424859 4.860189 0.000000 9 C 2.701220 2.209873 3.518600 0.000000 10 H 2.329240 2.499867 4.182916 1.105695 0.000000 11 H 3.682283 2.594483 4.216781 1.111285 1.762860 12 C 3.414670 3.518614 2.209852 1.542554 2.189032 13 H 3.459397 4.182524 2.499849 2.189025 2.313873 14 H 4.471140 4.217156 2.594450 2.177742 2.892752 15 O 2.063524 2.910798 4.449085 3.864486 4.007327 16 O 3.293148 4.448499 2.911455 4.304163 4.631064 17 C 3.241329 4.052505 4.053137 4.639535 4.964774 18 H 3.844324 4.930404 4.931059 5.613066 5.814731 19 H 3.922204 4.105438 4.105919 4.816624 5.346898 20 C 3.891433 3.387433 2.152171 2.911458 3.852955 21 C 3.340574 2.152182 3.387426 2.510956 3.403984 22 H 4.789591 4.284545 2.492558 3.993448 4.936704 23 H 3.983712 2.492555 4.284546 3.477525 4.311424 11 12 13 14 15 11 H 0.000000 12 C 2.177741 0.000000 13 H 2.893172 1.105706 0.000000 14 H 2.273897 1.111281 1.762887 0.000000 15 O 4.804186 4.304248 4.630562 5.327085 0.000000 16 O 5.326781 3.864500 4.006788 4.804431 2.328529 17 C 5.599074 4.639608 4.964271 5.599446 1.453044 18 H 6.605089 5.613121 5.814176 6.605405 2.074576 19 H 5.643625 4.816715 5.346474 5.644127 2.083347 20 C 3.476280 2.511033 3.403850 2.981090 3.448085 21 C 2.980552 2.911567 3.852739 3.476931 2.934171 22 H 4.495849 3.477631 4.311342 3.812632 3.963710 23 H 3.812030 3.993550 4.936463 4.496550 3.144870 16 17 18 19 20 16 O 0.000000 17 C 1.453082 0.000000 18 H 2.074604 1.097157 0.000000 19 H 2.083334 1.097855 1.865077 0.000000 20 C 2.934349 3.284505 4.361495 2.924860 0.000000 21 C 3.447795 3.284239 4.361240 2.924623 1.407932 22 H 3.145169 3.435058 4.428659 2.818664 1.086021 23 H 3.963358 3.434674 4.428283 2.818304 2.167387 21 22 23 21 C 0.000000 22 H 2.167369 0.000000 23 H 1.086010 2.498769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991036 1.356754 0.290918 2 6 0 -0.990262 -1.356640 0.291140 3 6 0 0.622486 0.699517 -0.955960 4 1 0 0.294531 1.414195 -1.686347 5 6 0 0.622452 -0.699861 -0.955579 6 1 0 0.295216 -1.414704 -1.686179 7 1 0 -0.835821 -2.430048 0.189300 8 1 0 -0.836846 2.430140 0.188652 9 6 0 -2.080947 -0.771585 -0.574048 10 1 0 -2.018475 -1.157543 -1.608308 11 1 0 -3.054399 -1.137247 -0.182081 12 6 0 -2.081116 0.770969 -0.574491 13 1 0 -2.018062 1.156330 -1.608951 14 1 0 -3.054880 1.136649 -0.183331 15 8 0 1.749317 -1.164196 -0.243624 16 8 0 1.749087 1.164332 -0.244079 17 6 0 2.404144 0.000221 0.327928 18 1 0 3.449592 0.000258 -0.004925 19 1 0 2.238175 0.000451 1.413165 20 6 0 -0.600478 0.704236 1.452464 21 6 0 -0.600141 -0.703696 1.452649 22 1 0 -0.138702 1.249854 2.270086 23 1 0 -0.138176 -1.248915 2.270416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533619 1.0814182 0.9942658 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07844 0.34273 -0.04743 0.07216 -0.02268 2 1PX 0.01941 -0.03419 -0.01566 0.03930 -0.12761 3 1PY -0.02805 -0.10655 -0.00217 -0.03780 0.01312 4 1PZ -0.00058 0.01492 0.00397 0.14898 -0.11332 5 2 C 1S 0.07848 0.34278 0.04734 0.07184 -0.02330 6 1PX 0.01942 -0.03426 0.01571 0.03924 -0.12760 7 1PY 0.02806 0.10653 -0.00221 0.03786 -0.01318 8 1PZ -0.00059 0.01491 -0.00397 0.14895 -0.11328 9 3 C 1S 0.29774 0.08227 -0.15943 -0.33991 -0.26053 10 1PX 0.13711 -0.09797 -0.12175 0.00285 -0.00103 11 1PY -0.07169 -0.01746 -0.11273 0.07170 0.05850 12 1PZ 0.09578 -0.00359 -0.07636 0.05877 0.00779 13 4 H 1S 0.07465 0.05566 -0.06660 -0.15754 -0.09794 14 5 C 1S 0.29768 0.08238 0.15949 -0.33994 -0.26065 15 1PX 0.13706 -0.09794 0.12182 0.00283 -0.00098 16 1PY 0.07178 0.01739 -0.11261 -0.07165 -0.05841 17 1PZ 0.09569 -0.00354 0.07639 0.05882 0.00783 18 6 H 1S 0.07464 0.05566 0.06660 -0.15758 -0.09806 19 7 H 1S 0.02764 0.10994 0.02648 0.00894 -0.00945 20 8 H 1S 0.02762 0.10992 -0.02650 0.00909 -0.00915 21 9 C 1S 0.05196 0.35856 0.01628 -0.16251 0.36108 22 1PX 0.01963 0.06177 0.00806 0.01090 -0.05269 23 1PY 0.00819 0.05603 -0.01027 -0.02744 0.06893 24 1PZ 0.00952 0.05332 0.00311 0.05530 -0.03082 25 10 H 1S 0.02106 0.13603 0.00914 -0.09995 0.16244 26 11 H 1S 0.01688 0.13861 0.00625 -0.06374 0.16921 27 12 C 1S 0.05196 0.35854 -0.01645 -0.16241 0.36142 28 1PX 0.01963 0.06177 -0.00807 0.01092 -0.05258 29 1PY -0.00818 -0.05600 -0.01024 0.02753 -0.06876 30 1PZ 0.00952 0.05335 -0.00312 0.05532 -0.03071 31 13 H 1S 0.02107 0.13603 -0.00920 -0.09991 0.16258 32 14 H 1S 0.01688 0.13859 -0.00631 -0.06371 0.16938 33 15 O 1S 0.46971 -0.14642 0.62350 0.04726 0.07257 34 1PX -0.06623 -0.03281 -0.06255 0.16020 0.15780 35 1PY 0.21020 -0.05234 0.08805 0.04663 0.05151 36 1PZ -0.02418 -0.00930 -0.02665 0.13800 0.10547 37 16 O 1S 0.46990 -0.14667 -0.62335 0.04728 0.07244 38 1PX -0.06622 -0.03278 0.06257 0.16019 0.15773 39 1PY -0.21025 0.05236 0.08795 -0.04654 -0.05140 40 1PZ -0.02414 -0.00930 0.02667 0.13802 0.10546 41 17 C 1S 0.32743 -0.12256 0.00013 0.32561 0.30522 42 1PX -0.15190 0.02442 -0.00001 0.02601 0.03264 43 1PY -0.00001 -0.00003 -0.24858 0.00001 -0.00005 44 1PZ -0.11806 0.03797 0.00002 0.03216 0.00054 45 18 H 1S 0.09842 -0.04773 0.00005 0.15041 0.14922 46 19 H 1S 0.10655 -0.03311 0.00004 0.16303 0.12551 47 20 C 1S 0.07831 0.31886 -0.02260 0.34760 -0.26063 48 1PX 0.00692 -0.04180 -0.00275 0.00626 -0.03274 49 1PY -0.01519 -0.05630 -0.01635 -0.08244 0.06036 50 1PZ -0.03268 -0.10648 0.01278 0.00623 -0.00118 51 21 C 1S 0.07832 0.31887 0.02251 0.34743 -0.26090 52 1PX 0.00692 -0.04183 0.00278 0.00624 -0.03268 53 1PY 0.01518 0.05624 -0.01638 0.08256 -0.06018 54 1PZ -0.03270 -0.10651 -0.01275 0.00627 -0.00103 55 22 H 1S 0.02533 0.09110 -0.01100 0.14490 -0.11099 56 23 H 1S 0.02534 0.09110 0.01098 0.14482 -0.11110 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.45038 -0.01731 -0.08699 0.05575 0.36694 2 1PX 0.02335 0.03108 0.02979 0.18348 0.01681 3 1PY -0.01792 -0.00422 0.00674 -0.00332 0.13521 4 1PZ -0.01943 -0.02969 -0.10396 0.23225 -0.02723 5 2 C 1S 0.45038 -0.01734 0.08669 -0.05592 0.36696 6 1PX -0.02352 0.03112 -0.02985 -0.18352 0.01675 7 1PY -0.01795 0.00425 0.00689 -0.00340 -0.13521 8 1PZ 0.01939 -0.02972 0.10402 -0.23218 -0.02721 9 3 C 1S -0.08353 0.24794 0.34477 0.06176 -0.04202 10 1PX 0.05073 -0.12912 0.02461 0.01352 -0.06117 11 1PY -0.05949 -0.21368 0.23459 0.04147 0.08090 12 1PZ -0.00326 -0.09954 -0.04243 0.01744 0.03655 13 4 H 1S -0.07503 0.10069 0.25992 0.02607 0.01418 14 5 C 1S 0.08300 0.24797 -0.34470 -0.06166 -0.04226 15 1PX -0.05079 -0.12912 -0.02470 -0.01350 -0.06124 16 1PY -0.05962 0.21360 0.23462 0.04155 -0.08071 17 1PZ 0.00338 -0.09965 0.04234 -0.01753 0.03665 18 6 H 1S 0.07477 0.10071 -0.25988 -0.02605 0.01395 19 7 H 1S 0.21565 -0.00748 0.02300 -0.02659 0.25165 20 8 H 1S -0.21565 -0.00745 -0.02322 0.02647 0.25166 21 9 C 1S 0.24957 -0.05810 0.00996 0.35336 -0.14465 22 1PX 0.06396 0.03204 -0.00622 -0.02917 0.16664 23 1PY -0.14710 -0.00950 -0.00645 -0.19061 -0.15114 24 1PZ 0.05248 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21 9 C 1S 1.08632 22 1PX 1.07749 23 1PY 1.00096 24 1PZ 1.09982 25 10 H 1S 0.87074 26 11 H 1S 0.85781 27 12 C 1S 1.08631 28 1PX 1.07754 29 1PY 1.00091 30 1PZ 1.09976 31 13 H 1S 0.87074 32 14 H 1S 0.85782 33 15 O 1S 1.85724 34 1PX 1.45273 35 1PY 1.40145 36 1PZ 1.71450 37 16 O 1S 1.85723 38 1PX 1.45275 39 1PY 1.40152 40 1PZ 1.71431 41 17 C 1S 1.12671 42 1PX 0.96811 43 1PY 0.68782 44 1PZ 1.00390 45 18 H 1S 0.87191 46 19 H 1S 0.87367 47 20 C 1S 1.10351 48 1PX 1.05073 49 1PY 1.00040 50 1PZ 1.01970 51 21 C 1S 1.10352 52 1PX 1.05090 53 1PY 1.00040 54 1PZ 1.01975 55 22 H 1S 0.85670 56 23 H 1S 0.85668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993879 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825308 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993860 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825334 7 H 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0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870744 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857824 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425921 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425816 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786544 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.873667 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174343 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174571 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856697 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856678 Mulliken charges: 1 1 C -0.096807 2 C -0.096550 3 C 0.006121 4 H 0.174692 5 C 0.006140 6 H 0.174666 7 H 0.132050 8 H 0.132061 9 C -0.264591 10 H 0.129265 11 H 0.142187 12 C -0.264519 13 H 0.129256 14 H 0.142176 15 O -0.425921 16 O -0.425816 17 C 0.213456 18 H 0.128089 19 H 0.126333 20 C -0.174343 21 C -0.174571 22 H 0.143303 23 H 0.143322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035254 2 C 0.035501 3 C 0.180813 5 C 0.180807 9 C 0.006861 12 C 0.006912 15 O -0.425921 16 O -0.425816 17 C 0.467879 20 C -0.031040 21 C -0.031250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1529 Y= 0.0000 Z= -0.8209 Tot= 1.4153 N-N= 3.821410167495D+02 E-N=-6.880746138548D+02 KE=-3.752889021738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023674 2 O -1.086770 -1.118409 3 O -1.057421 -0.868344 4 O -0.964271 -0.969650 5 O -0.953678 -0.967436 6 O -0.944924 -0.984035 7 O -0.867809 -0.803187 8 O -0.801068 -0.736007 9 O -0.787718 -0.817652 10 O -0.765504 -0.794922 11 O -0.658270 -0.633349 12 O -0.634226 -0.606747 13 O -0.621565 -0.602785 14 O -0.602479 -0.640932 15 O -0.583669 -0.555558 16 O -0.567818 -0.543508 17 O -0.552646 -0.507362 18 O -0.528808 -0.499502 19 O -0.502927 -0.527568 20 O -0.499277 -0.494028 21 O -0.493848 -0.487755 22 O -0.486201 -0.342732 23 O -0.463807 -0.415795 24 O -0.461724 -0.470806 25 O -0.443945 -0.403977 26 O -0.429385 -0.448090 27 O -0.423918 -0.445404 28 O -0.388790 -0.382049 29 O -0.308442 -0.370855 30 O -0.298952 -0.302324 31 V 0.016321 -0.300414 32 V 0.017893 -0.285180 33 V 0.061138 -0.190749 34 V 0.083464 -0.151132 35 V 0.089343 -0.257393 36 V 0.113458 -0.133731 37 V 0.143961 -0.214548 38 V 0.148814 -0.227470 39 V 0.162422 -0.160018 40 V 0.168104 -0.153956 41 V 0.173745 -0.219005 42 V 0.184884 -0.270745 43 V 0.185588 -0.196644 44 V 0.188627 -0.267249 45 V 0.192290 -0.245689 46 V 0.199756 -0.226001 47 V 0.207499 -0.259824 48 V 0.208360 -0.240231 49 V 0.212161 -0.257051 50 V 0.217983 -0.270279 51 V 0.219137 -0.261654 52 V 0.227080 -0.263241 53 V 0.230030 -0.261821 54 V 0.236030 -0.243478 55 V 0.239535 -0.246724 56 V 0.241075 -0.215552 Total kinetic energy from orbitals=-3.752889021738D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C9H12O2|VHP115|12-Dec-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,0.2487268868,-0.238604 6507,-0.0303521556|C,0.2488478173,-2.9519986359,-0.0313730071|C,1.8575 625569,-0.8956573492,-1.2833675486|H,1.5271366372,-0.1805655644,-2.012 2349985|C,1.8571925878,-2.2950347001,-1.2836261409|H,1.5271393143,-3.0 094647834,-2.0133622438|H,0.402659249,-4.0253968299,-0.1342626688|H,0. 4028050173,0.8347914995,-0.1326849456|C,-0.8448239744,-2.3662857176,-0 .892336236|H,-0.7861920012,-2.7517852022,-1.9269921957|H,-1.816937328, -2.7318946576,-0.4970122684|C,-0.8446218049,-0.8237319338,-0.892073123 4|H,-0.7852232032,-0.4379129239,-1.9265788702|H,-1.8168745932,-0.45799 78049,-0.4972214899|O,2.9865178882,-2.7599660596,-0.5759704926|O,2.986 8475571,-0.4314375246,-0.5753599746|C,3.6436912235,-1.5959676933,-0.00 62626785|H,4.6879271595,-1.5960282896,-0.3429006707|H,3.4816550074,-1. 5961946359,1.0795686643|C,0.6433330689,-0.8917485155,1.1294737891|C,0. 6433315237,-2.2996804948,1.129013848|H,1.1081994801,-0.3466152672,1.94 56661266|H,1.10812476,-2.8453843253,1.9448522808||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0061537|RMSD=4.759e-009|RMSF=1.294e-005|Dipole=-0 .4547489,0.0002741,-0.3213259|PG=C01 [X(C9H12O2)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:22:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2487268868,-0.2386046507,-0.0303521556 C,0,0.2488478173,-2.9519986359,-0.0313730071 C,0,1.8575625569,-0.8956573492,-1.2833675486 H,0,1.5271366372,-0.1805655644,-2.0122349985 C,0,1.8571925878,-2.2950347001,-1.2836261409 H,0,1.5271393143,-3.0094647834,-2.0133622438 H,0,0.402659249,-4.0253968299,-0.1342626688 H,0,0.4028050173,0.8347914995,-0.1326849456 C,0,-0.8448239744,-2.3662857176,-0.892336236 H,0,-0.7861920012,-2.7517852022,-1.9269921957 H,0,-1.816937328,-2.7318946576,-0.4970122684 C,0,-0.8446218049,-0.8237319338,-0.8920731234 H,0,-0.7852232032,-0.4379129239,-1.9265788702 H,0,-1.8168745932,-0.4579978049,-0.4972214899 O,0,2.9865178882,-2.7599660596,-0.5759704926 O,0,2.9868475571,-0.4314375246,-0.5753599746 C,0,3.6436912235,-1.5959676933,-0.0062626785 H,0,4.6879271595,-1.5960282896,-0.3429006707 H,0,3.4816550074,-1.5961946359,1.0795686643 C,0,0.6433330689,-0.8917485155,1.1294737891 C,0,0.6433315237,-2.2996804948,1.129013848 H,0,1.1081994801,-0.3466152672,1.9456661266 H,0,1.10812476,-2.8453843253,1.9448522808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1425 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.3591 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(1,20) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.1416 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(2,21) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.3994 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(4,8) 2.4141 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.3282 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.453 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0979 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4079 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.086 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.1089 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 95.2282 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 97.5199 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 85.5547 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 124.0116 calculate D2E/DX2 analytically ! ! A6 A(8,1,12) 115.5095 calculate D2E/DX2 analytically ! ! A7 A(8,1,20) 120.1254 calculate D2E/DX2 analytically ! ! A8 A(12,1,20) 120.0144 calculate D2E/DX2 analytically ! ! A9 A(5,2,7) 98.1068 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 95.2525 calculate D2E/DX2 analytically ! ! A11 A(5,2,21) 97.5384 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 115.508 calculate D2E/DX2 analytically ! ! A13 A(7,2,21) 120.1213 calculate D2E/DX2 analytically ! ! A14 A(9,2,21) 120.0032 calculate D2E/DX2 analytically ! ! A15 A(1,3,5) 107.8539 calculate D2E/DX2 analytically ! ! A16 A(1,3,16) 101.922 calculate D2E/DX2 analytically ! ! A17 A(4,3,5) 131.767 calculate D2E/DX2 analytically ! ! A18 A(4,3,16) 111.5844 calculate D2E/DX2 analytically ! ! A19 A(5,3,16) 109.2209 calculate D2E/DX2 analytically ! ! A20 A(1,4,13) 55.1219 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 83.9656 calculate D2E/DX2 analytically ! ! A22 A(3,4,13) 101.9555 calculate D2E/DX2 analytically ! ! A23 A(8,4,13) 63.5945 calculate D2E/DX2 analytically ! ! A24 A(2,5,3) 107.8696 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 87.8462 calculate D2E/DX2 analytically ! ! A26 A(2,5,15) 101.9273 calculate D2E/DX2 analytically ! ! A27 A(3,5,6) 131.7497 calculate D2E/DX2 analytically ! ! A28 A(3,5,15) 109.2133 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 111.5721 calculate D2E/DX2 analytically ! ! A30 A(2,9,10) 111.0923 calculate D2E/DX2 analytically ! ! A31 A(2,9,11) 107.6446 calculate D2E/DX2 analytically ! ! A32 A(2,9,12) 112.8095 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 105.341 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 110.414 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 109.2111 calculate D2E/DX2 analytically ! ! A36 A(1,12,9) 112.8098 calculate D2E/DX2 analytically ! ! A37 A(1,12,13) 111.0878 calculate D2E/DX2 analytically ! ! A38 A(1,12,14) 107.6481 calculate D2E/DX2 analytically ! ! A39 A(9,12,13) 110.4128 calculate D2E/DX2 analytically ! ! A40 A(9,12,14) 109.2115 calculate D2E/DX2 analytically ! ! A41 A(13,12,14) 105.3428 calculate D2E/DX2 analytically ! ! A42 A(4,13,12) 97.2584 calculate D2E/DX2 analytically ! ! A43 A(5,15,17) 107.1314 calculate D2E/DX2 analytically ! ! A44 A(3,16,17) 107.1306 calculate D2E/DX2 analytically ! ! A45 A(15,17,16) 106.499 calculate D2E/DX2 analytically ! ! A46 A(15,17,18) 108.0661 calculate D2E/DX2 analytically ! ! A47 A(15,17,19) 108.7153 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 108.0657 calculate D2E/DX2 analytically ! ! A49 A(16,17,19) 108.7118 calculate D2E/DX2 analytically ! ! A50 A(18,17,19) 116.3556 calculate D2E/DX2 analytically ! ! A51 A(1,20,21) 118.0456 calculate D2E/DX2 analytically ! ! A52 A(1,20,22) 120.8879 calculate D2E/DX2 analytically ! ! A53 A(21,20,22) 120.1457 calculate D2E/DX2 analytically ! ! A54 A(2,21,20) 118.0415 calculate D2E/DX2 analytically ! ! A55 A(2,21,23) 120.8888 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 120.1483 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,5) 179.2779 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,16) 64.3486 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,5) -63.9871 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,16) -178.9164 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,5) 57.2609 calculate D2E/DX2 analytically ! ! D6 D(20,1,3,16) -57.6684 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,13) 16.2418 calculate D2E/DX2 analytically ! ! D8 D(20,1,4,13) 139.8022 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,9) 68.1255 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -56.4651 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) -171.317 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,9) 93.4046 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,13) -31.186 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,14) -146.038 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,9) 169.6981 calculate D2E/DX2 analytically ! ! D16 D(8,1,12,13) 45.1075 calculate D2E/DX2 analytically ! ! D17 D(8,1,12,14) -69.7445 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,9) -33.6824 calculate D2E/DX2 analytically ! ! D19 D(20,1,12,13) -158.273 calculate D2E/DX2 analytically ! ! D20 D(20,1,12,14) 86.8751 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,21) -65.0996 calculate D2E/DX2 analytically ! ! D22 D(3,1,20,22) 103.9333 calculate D2E/DX2 analytically ! ! D23 D(4,1,20,21) -70.9596 calculate D2E/DX2 analytically ! ! D24 D(4,1,20,22) 98.0733 calculate D2E/DX2 analytically ! ! D25 D(8,1,20,21) -169.051 calculate D2E/DX2 analytically ! ! D26 D(8,1,20,22) -0.0181 calculate D2E/DX2 analytically ! ! D27 D(12,1,20,21) 35.4104 calculate D2E/DX2 analytically ! ! D28 D(12,1,20,22) -155.5567 calculate D2E/DX2 analytically ! ! D29 D(7,2,5,3) -179.2743 calculate D2E/DX2 analytically ! ! D30 D(7,2,5,6) 47.2537 calculate D2E/DX2 analytically ! ! D31 D(7,2,5,15) -64.3451 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,3) 63.9876 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,6) -69.4844 calculate D2E/DX2 analytically ! ! D34 D(9,2,5,15) 178.9168 calculate D2E/DX2 analytically ! ! D35 D(21,2,5,3) -57.2575 calculate D2E/DX2 analytically ! ! D36 D(21,2,5,6) 169.2705 calculate D2E/DX2 analytically ! ! D37 D(21,2,5,15) 57.6717 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,10) 56.4869 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 171.337 calculate D2E/DX2 analytically ! ! D40 D(5,2,9,12) -68.1085 calculate D2E/DX2 analytically ! ! D41 D(7,2,9,10) -45.0952 calculate D2E/DX2 analytically ! ! D42 D(7,2,9,11) 69.7548 calculate D2E/DX2 analytically ! ! D43 D(7,2,9,12) -169.6907 calculate D2E/DX2 analytically ! ! D44 D(21,2,9,10) 158.3289 calculate D2E/DX2 analytically ! ! D45 D(21,2,9,11) -86.821 calculate D2E/DX2 analytically ! ! D46 D(21,2,9,12) 33.7334 calculate D2E/DX2 analytically ! ! D47 D(5,2,21,20) 65.111 calculate D2E/DX2 analytically ! ! D48 D(5,2,21,23) -103.9184 calculate D2E/DX2 analytically ! ! D49 D(7,2,21,20) 169.0704 calculate D2E/DX2 analytically ! ! D50 D(7,2,21,23) 0.0409 calculate D2E/DX2 analytically ! ! D51 D(9,2,21,20) -35.4362 calculate D2E/DX2 analytically ! ! D52 D(9,2,21,23) 155.5343 calculate D2E/DX2 analytically ! ! D53 D(5,3,4,8) 131.4134 calculate D2E/DX2 analytically ! ! D54 D(5,3,4,13) 70.0661 calculate D2E/DX2 analytically ! ! D55 D(16,3,4,8) -82.6949 calculate D2E/DX2 analytically ! ! D56 D(16,3,4,13) -144.0422 calculate D2E/DX2 analytically ! ! D57 D(1,3,5,2) -0.003 calculate D2E/DX2 analytically ! ! D58 D(1,3,5,6) 103.5786 calculate D2E/DX2 analytically ! ! D59 D(1,3,5,15) -110.0207 calculate D2E/DX2 analytically ! ! D60 D(4,3,5,2) -103.5147 calculate D2E/DX2 analytically ! ! D61 D(4,3,5,6) 0.0668 calculate D2E/DX2 analytically ! ! D62 D(4,3,5,15) 146.4675 calculate D2E/DX2 analytically ! ! D63 D(16,3,5,2) 110.0047 calculate D2E/DX2 analytically ! ! D64 D(16,3,5,6) -146.4138 calculate D2E/DX2 analytically ! ! D65 D(16,3,5,15) -0.0131 calculate D2E/DX2 analytically ! ! D66 D(1,3,16,17) 108.412 calculate D2E/DX2 analytically ! ! D67 D(4,3,16,17) -159.2165 calculate D2E/DX2 analytically ! ! D68 D(5,3,16,17) -5.508 calculate D2E/DX2 analytically ! ! D69 D(1,4,13,12) -22.576 calculate D2E/DX2 analytically ! ! D70 D(3,4,13,12) 25.2779 calculate D2E/DX2 analytically ! ! D71 D(8,4,13,12) -51.7128 calculate D2E/DX2 analytically ! ! D72 D(2,5,15,17) -108.4082 calculate D2E/DX2 analytically ! ! D73 D(3,5,15,17) 5.5289 calculate D2E/DX2 analytically ! ! D74 D(6,5,15,17) 159.1726 calculate D2E/DX2 analytically ! ! D75 D(2,9,12,1) -0.0302 calculate D2E/DX2 analytically ! ! D76 D(2,9,12,13) 124.9287 calculate D2E/DX2 analytically ! ! D77 D(2,9,12,14) -119.6892 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,1) -124.9957 calculate D2E/DX2 analytically ! ! D79 D(10,9,12,13) -0.0368 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,14) 115.3453 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,1) 119.624 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,13) -115.4171 calculate D2E/DX2 analytically ! ! D83 D(11,9,12,14) -0.035 calculate D2E/DX2 analytically ! ! D84 D(1,12,13,4) 31.8263 calculate D2E/DX2 analytically ! ! D85 D(9,12,13,4) -94.1075 calculate D2E/DX2 analytically ! ! D86 D(14,12,13,4) 148.1054 calculate D2E/DX2 analytically ! ! D87 D(5,15,17,16) -8.7334 calculate D2E/DX2 analytically ! ! D88 D(5,15,17,18) -124.6341 calculate D2E/DX2 analytically ! ! D89 D(5,15,17,19) 108.242 calculate D2E/DX2 analytically ! ! D90 D(3,16,17,15) 8.7255 calculate D2E/DX2 analytically ! ! D91 D(3,16,17,18) 124.6265 calculate D2E/DX2 analytically ! ! D92 D(3,16,17,19) -108.2522 calculate D2E/DX2 analytically ! ! D93 D(1,20,21,2) 0.0075 calculate D2E/DX2 analytically ! ! D94 D(1,20,21,23) 169.1213 calculate D2E/DX2 analytically ! ! D95 D(22,20,21,2) -169.1099 calculate D2E/DX2 analytically ! ! D96 D(22,20,21,23) 0.0039 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 0.248727 -0.238605 -0.030352 2 6 0 0.248848 -2.951999 -0.031373 3 6 0 1.857563 -0.895657 -1.283368 4 1 0 1.527137 -0.180566 -2.012235 5 6 0 1.857193 -2.295035 -1.283626 6 1 0 1.527139 -3.009465 -2.013362 7 1 0 0.402659 -4.025397 -0.134263 8 1 0 0.402805 0.834791 -0.132685 9 6 0 -0.844824 -2.366286 -0.892336 10 1 0 -0.786192 -2.751785 -1.926992 11 1 0 -1.816937 -2.731895 -0.497012 12 6 0 -0.844622 -0.823732 -0.892073 13 1 0 -0.785223 -0.437913 -1.926579 14 1 0 -1.816875 -0.457998 -0.497221 15 8 0 2.986518 -2.759966 -0.575970 16 8 0 2.986848 -0.431438 -0.575360 17 6 0 3.643691 -1.595968 -0.006263 18 1 0 4.687927 -1.596028 -0.342901 19 1 0 3.481655 -1.596195 1.079569 20 6 0 0.643333 -0.891749 1.129474 21 6 0 0.643332 -2.299680 1.129014 22 1 0 1.108199 -0.346615 1.945666 23 1 0 1.108125 -2.845384 1.944852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713394 0.000000 3 C 2.142456 2.895513 0.000000 4 H 2.359144 3.638499 1.073213 0.000000 5 C 2.895991 2.141614 1.399377 2.260705 0.000000 6 H 3.639276 2.359155 2.260587 2.828899 1.073248 7 H 3.791344 1.089233 3.637644 4.424246 2.535913 8 H 1.089216 3.791272 2.536699 2.414080 3.638093 9 C 2.542813 1.510111 3.101378 3.414344 2.731131 10 H 3.314269 2.169047 3.293767 3.459758 2.758627 11 H 3.271274 2.129022 4.182352 4.470795 3.782703 12 C 1.510082 2.542833 2.731316 2.700678 3.101265 13 H 2.168975 3.313870 2.758182 2.328212 3.293122 14 H 2.129040 3.271737 3.782996 3.681663 4.182333 15 O 3.761710 2.797910 2.291418 3.293320 1.411493 16 O 2.798486 3.761089 1.411403 2.063565 2.291453 17 C 3.656337 3.655737 2.304710 3.241464 2.304762 18 H 4.652611 4.652003 3.063652 3.844582 3.063761 19 H 3.677880 3.677423 2.951592 3.922167 2.951600 20 C 1.388347 2.397460 2.701143 3.340243 3.043964 21 C 2.397473 1.388393 3.043883 3.890913 2.700798 22 H 2.157547 3.381596 3.360008 3.983474 3.845212 23 H 3.381612 2.157589 3.845061 4.789089 3.359622 6 7 8 9 10 6 H 0.000000 7 H 2.414040 0.000000 8 H 4.424859 4.860189 0.000000 9 C 2.701220 2.209873 3.518600 0.000000 10 H 2.329240 2.499867 4.182916 1.105695 0.000000 11 H 3.682283 2.594483 4.216781 1.111285 1.762860 12 C 3.414670 3.518614 2.209852 1.542554 2.189032 13 H 3.459397 4.182524 2.499849 2.189025 2.313873 14 H 4.471140 4.217156 2.594450 2.177742 2.892752 15 O 2.063524 2.910798 4.449085 3.864486 4.007327 16 O 3.293148 4.448499 2.911455 4.304163 4.631064 17 C 3.241329 4.052505 4.053137 4.639535 4.964774 18 H 3.844324 4.930404 4.931059 5.613066 5.814731 19 H 3.922204 4.105438 4.105919 4.816624 5.346898 20 C 3.891433 3.387433 2.152171 2.911458 3.852955 21 C 3.340574 2.152182 3.387426 2.510956 3.403984 22 H 4.789591 4.284545 2.492558 3.993448 4.936704 23 H 3.983712 2.492555 4.284546 3.477525 4.311424 11 12 13 14 15 11 H 0.000000 12 C 2.177741 0.000000 13 H 2.893172 1.105706 0.000000 14 H 2.273897 1.111281 1.762887 0.000000 15 O 4.804186 4.304248 4.630562 5.327085 0.000000 16 O 5.326781 3.864500 4.006788 4.804431 2.328529 17 C 5.599074 4.639608 4.964271 5.599446 1.453044 18 H 6.605089 5.613121 5.814176 6.605405 2.074576 19 H 5.643625 4.816715 5.346474 5.644127 2.083347 20 C 3.476280 2.511033 3.403850 2.981090 3.448085 21 C 2.980552 2.911567 3.852739 3.476931 2.934171 22 H 4.495849 3.477631 4.311342 3.812632 3.963710 23 H 3.812030 3.993550 4.936463 4.496550 3.144870 16 17 18 19 20 16 O 0.000000 17 C 1.453082 0.000000 18 H 2.074604 1.097157 0.000000 19 H 2.083334 1.097855 1.865077 0.000000 20 C 2.934349 3.284505 4.361495 2.924860 0.000000 21 C 3.447795 3.284239 4.361240 2.924623 1.407932 22 H 3.145169 3.435058 4.428659 2.818664 1.086021 23 H 3.963358 3.434674 4.428283 2.818304 2.167387 21 22 23 21 C 0.000000 22 H 2.167369 0.000000 23 H 1.086010 2.498769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991036 1.356754 0.290918 2 6 0 -0.990262 -1.356640 0.291140 3 6 0 0.622486 0.699517 -0.955960 4 1 0 0.294531 1.414195 -1.686347 5 6 0 0.622452 -0.699861 -0.955579 6 1 0 0.295216 -1.414704 -1.686179 7 1 0 -0.835821 -2.430048 0.189300 8 1 0 -0.836846 2.430140 0.188652 9 6 0 -2.080947 -0.771585 -0.574048 10 1 0 -2.018475 -1.157543 -1.608308 11 1 0 -3.054399 -1.137247 -0.182081 12 6 0 -2.081116 0.770969 -0.574491 13 1 0 -2.018062 1.156330 -1.608951 14 1 0 -3.054880 1.136649 -0.183331 15 8 0 1.749317 -1.164196 -0.243624 16 8 0 1.749087 1.164332 -0.244079 17 6 0 2.404144 0.000221 0.327928 18 1 0 3.449592 0.000258 -0.004925 19 1 0 2.238175 0.000451 1.413165 20 6 0 -0.600478 0.704236 1.452464 21 6 0 -0.600141 -0.703696 1.452649 22 1 0 -0.138702 1.249854 2.270086 23 1 0 -0.138176 -1.248915 2.270416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533619 1.0814182 0.9942658 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.872787073782 2.563893475307 0.549754462811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.871323231677 -2.563678189161 0.550174580522 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.176327626270 1.321894925090 -1.806502815162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 0.556583558437 2.672442136222 -3.186734520235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 1.176263746657 -1.322545063422 -1.805782870813 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.557876952073 -2.673402903631 -3.186416297570 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.579473336837 -4.592125305733 0.357724609716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.581408841599 4.592299793500 0.356500623636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.932420530141 -1.458083585741 -1.084793562975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.814364836502 -2.187438991256 -3.039261889627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.771977418875 -2.149085876829 -0.344083235350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.932738589152 1.456920540990 -1.085630031590 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.813584384763 2.185146135785 -3.040476816415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.772886808332 2.147955703024 -0.346446202327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 33 - 36 3.305730877306 -2.200011810875 -0.460382585540 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 3.305295573479 2.200269502812 -0.461241935414 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.543173008939 0.000417718763 0.619693608716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 6.518784683054 0.000488394045 -0.009306798786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 4.229537157529 0.000852985411 2.670494678093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -1.134739190033 1.330812386562 2.744760035204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -1.134101602838 -1.329793510702 2.745109414322 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.262109429318 2.361881751644 4.289840442824 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -0.261113886616 -2.360107543782 4.290464647467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1410167495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_fromprods_pm6_TS1_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615374793091E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.98D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.85D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.17D-08 Max=2.81D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.65D-09 Max=6.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17375 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07844 0.34273 -0.04743 0.07216 -0.02268 2 1PX 0.01941 -0.03419 -0.01566 0.03930 -0.12761 3 1PY -0.02805 -0.10655 -0.00217 -0.03780 0.01312 4 1PZ -0.00058 0.01492 0.00397 0.14898 -0.11332 5 2 C 1S 0.07848 0.34278 0.04734 0.07184 -0.02330 6 1PX 0.01942 -0.03426 0.01571 0.03924 -0.12760 7 1PY 0.02806 0.10653 -0.00221 0.03786 -0.01318 8 1PZ -0.00059 0.01491 -0.00397 0.14895 -0.11328 9 3 C 1S 0.29774 0.08227 -0.15943 -0.33991 -0.26053 10 1PX 0.13711 -0.09797 -0.12175 0.00285 -0.00103 11 1PY -0.07169 -0.01746 -0.11273 0.07170 0.05850 12 1PZ 0.09578 -0.00359 -0.07636 0.05877 0.00779 13 4 H 1S 0.07465 0.05566 -0.06660 -0.15754 -0.09794 14 5 C 1S 0.29768 0.08238 0.15949 -0.33994 -0.26065 15 1PX 0.13706 -0.09794 0.12182 0.00283 -0.00098 16 1PY 0.07178 0.01739 -0.11261 -0.07165 -0.05841 17 1PZ 0.09569 -0.00354 0.07639 0.05882 0.00783 18 6 H 1S 0.07464 0.05566 0.06660 -0.15758 -0.09806 19 7 H 1S 0.02764 0.10994 0.02648 0.00894 -0.00945 20 8 H 1S 0.02762 0.10992 -0.02650 0.00909 -0.00915 21 9 C 1S 0.05196 0.35856 0.01628 -0.16251 0.36108 22 1PX 0.01963 0.06177 0.00806 0.01090 -0.05269 23 1PY 0.00819 0.05603 -0.01027 -0.02744 0.06893 24 1PZ 0.00952 0.05332 0.00311 0.05530 -0.03082 25 10 H 1S 0.02106 0.13603 0.00914 -0.09995 0.16244 26 11 H 1S 0.01688 0.13861 0.00625 -0.06374 0.16921 27 12 C 1S 0.05196 0.35854 -0.01645 -0.16241 0.36142 28 1PX 0.01963 0.06177 -0.00807 0.01092 -0.05258 29 1PY -0.00818 -0.05600 -0.01024 0.02753 -0.06876 30 1PZ 0.00952 0.05335 -0.00312 0.05532 -0.03071 31 13 H 1S 0.02107 0.13603 -0.00920 -0.09991 0.16258 32 14 H 1S 0.01688 0.13859 -0.00631 -0.06371 0.16938 33 15 O 1S 0.46971 -0.14642 0.62350 0.04726 0.07257 34 1PX -0.06623 -0.03281 -0.06255 0.16020 0.15780 35 1PY 0.21020 -0.05234 0.08805 0.04663 0.05151 36 1PZ -0.02418 -0.00930 -0.02665 0.13800 0.10547 37 16 O 1S 0.46990 -0.14667 -0.62335 0.04728 0.07244 38 1PX -0.06622 -0.03278 0.06257 0.16019 0.15773 39 1PY -0.21025 0.05236 0.08795 -0.04654 -0.05140 40 1PZ -0.02414 -0.00930 0.02667 0.13802 0.10546 41 17 C 1S 0.32743 -0.12256 0.00013 0.32561 0.30522 42 1PX -0.15190 0.02442 -0.00001 0.02601 0.03264 43 1PY -0.00001 -0.00003 -0.24858 0.00001 -0.00005 44 1PZ -0.11806 0.03797 0.00002 0.03216 0.00054 45 18 H 1S 0.09842 -0.04773 0.00005 0.15041 0.14922 46 19 H 1S 0.10655 -0.03311 0.00004 0.16303 0.12551 47 20 C 1S 0.07831 0.31886 -0.02260 0.34760 -0.26063 48 1PX 0.00692 -0.04180 -0.00275 0.00626 -0.03274 49 1PY -0.01519 -0.05630 -0.01635 -0.08244 0.06036 50 1PZ -0.03268 -0.10648 0.01278 0.00623 -0.00118 51 21 C 1S 0.07832 0.31887 0.02251 0.34743 -0.26090 52 1PX 0.00692 -0.04183 0.00278 0.00624 -0.03268 53 1PY 0.01518 0.05624 -0.01638 0.08256 -0.06018 54 1PZ -0.03270 -0.10651 -0.01275 0.00627 -0.00103 55 22 H 1S 0.02533 0.09110 -0.01100 0.14490 -0.11099 56 23 H 1S 0.02534 0.09110 0.01098 0.14482 -0.11110 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.45038 -0.01731 -0.08699 0.05575 0.36694 2 1PX 0.02335 0.03108 0.02979 0.18348 0.01681 3 1PY -0.01792 -0.00422 0.00674 -0.00332 0.13521 4 1PZ -0.01943 -0.02969 -0.10396 0.23225 -0.02723 5 2 C 1S 0.45038 -0.01734 0.08669 -0.05592 0.36696 6 1PX -0.02352 0.03112 -0.02985 -0.18352 0.01675 7 1PY -0.01795 0.00425 0.00689 -0.00340 -0.13521 8 1PZ 0.01939 -0.02972 0.10402 -0.23218 -0.02721 9 3 C 1S -0.08353 0.24794 0.34477 0.06176 -0.04202 10 1PX 0.05073 -0.12912 0.02461 0.01352 -0.06117 11 1PY -0.05949 -0.21368 0.23459 0.04147 0.08090 12 1PZ -0.00326 -0.09954 -0.04243 0.01744 0.03655 13 4 H 1S -0.07503 0.10069 0.25992 0.02607 0.01418 14 5 C 1S 0.08300 0.24797 -0.34470 -0.06166 -0.04226 15 1PX -0.05079 -0.12912 -0.02470 -0.01350 -0.06124 16 1PY -0.05962 0.21360 0.23462 0.04155 -0.08071 17 1PZ 0.00338 -0.09965 0.04234 -0.01753 0.03665 18 6 H 1S 0.07477 0.10071 -0.25988 -0.02605 0.01395 19 7 H 1S 0.21565 -0.00748 0.02300 -0.02659 0.25165 20 8 H 1S -0.21565 -0.00745 -0.02322 0.02647 0.25166 21 9 C 1S 0.24957 -0.05810 0.00996 0.35336 -0.14465 22 1PX 0.06396 0.03204 -0.00622 -0.02917 0.16664 23 1PY -0.14710 -0.00950 -0.00645 -0.19061 -0.15114 24 1PZ 0.05248 -0.01771 0.03330 -0.03593 0.11411 25 10 H 1S 0.11802 -0.01050 -0.01813 0.21520 -0.09224 26 11 H 1S 0.11734 -0.04291 0.01539 0.19984 -0.09832 27 12 C 1S -0.24923 -0.05802 -0.00989 -0.35328 -0.14478 28 1PX -0.06396 0.03204 0.00615 0.02912 0.16659 29 1PY -0.14721 0.00955 -0.00655 -0.19066 0.15117 30 1PZ -0.05244 -0.01772 -0.03337 0.03600 0.11407 31 13 H 1S -0.11788 -0.01044 0.01820 -0.21514 -0.09228 32 14 H 1S -0.11717 -0.04287 -0.01534 -0.19979 -0.09843 33 15 O 1S -0.09226 -0.37010 0.11787 0.03475 0.03694 34 1PX -0.05357 0.09852 0.30257 0.08130 0.01451 35 1PY -0.02194 0.16919 0.06452 0.01495 -0.03686 36 1PZ -0.02378 0.07986 0.23229 0.04218 0.03686 37 16 O 1S 0.09232 -0.36997 -0.11799 -0.03481 0.03687 38 1PX 0.05388 0.09859 -0.30259 -0.08128 0.01424 39 1PY -0.02201 -0.16917 0.06434 0.01487 0.03694 40 1PZ 0.02404 0.07999 -0.23234 -0.04224 0.03661 41 17 C 1S 0.00032 0.44575 0.00004 0.00001 0.03930 42 1PX 0.00003 0.09705 0.00004 0.00002 0.02293 43 1PY 0.06683 0.00009 -0.28197 -0.06826 -0.00013 44 1PZ 0.00001 0.08241 0.00007 -0.00001 0.01777 45 18 H 1S 0.00015 0.23732 0.00003 0.00002 0.02863 46 19 H 1S 0.00015 0.23519 0.00003 -0.00001 0.01925 47 20 C 1S -0.22654 -0.04019 -0.13048 0.27366 -0.19906 48 1PX 0.03163 0.01984 0.01669 0.02366 -0.07307 49 1PY -0.16120 0.00341 -0.08832 0.18278 0.22221 50 1PZ 0.09486 -0.00559 0.01039 -0.01481 -0.21605 51 21 C 1S 0.22634 -0.04021 0.13067 -0.27364 -0.19911 52 1PX -0.03159 0.01985 -0.01660 -0.02377 -0.07298 53 1PY -0.16127 -0.00339 -0.08814 0.18282 -0.22227 54 1PZ -0.09482 -0.00558 -0.01023 0.01484 -0.21599 55 22 H 1S -0.10206 -0.01394 -0.07694 0.17634 -0.13884 56 23 H 1S 0.10198 -0.01395 0.07705 -0.17632 -0.13887 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 1 1 C 1S -0.01971 0.00389 -0.05544 -0.21919 -0.01727 2 1PX 0.04723 0.08954 0.03975 -0.04688 -0.05526 3 1PY 0.14464 0.18802 -0.24670 -0.16936 -0.00436 4 1PZ -0.05188 -0.04190 -0.07095 0.13967 0.12708 5 2 C 1S -0.01960 0.00394 -0.05518 0.21926 -0.01727 6 1PX 0.04726 0.08964 0.03969 0.04699 -0.05502 7 1PY -0.14472 -0.18800 0.24652 -0.16949 0.00416 8 1PZ -0.05193 -0.04193 -0.07124 -0.13968 0.12699 9 3 C 1S 0.06103 -0.01203 0.03052 -0.04226 0.04322 10 1PX -0.09802 -0.01028 -0.16217 0.12402 0.17893 11 1PY 0.25562 0.00595 0.10659 -0.03090 0.14730 12 1PZ -0.21777 0.18944 0.04905 0.05852 0.02781 13 4 H 1S 0.25944 -0.07168 0.07375 -0.09697 0.02657 14 5 C 1S 0.06104 -0.01203 0.03057 0.04213 0.04344 15 1PX -0.09793 -0.01029 -0.16212 -0.12399 0.17863 16 1PY -0.25571 -0.00586 -0.10656 -0.03077 -0.14743 17 1PZ -0.21767 0.18949 0.04915 -0.05839 0.02752 18 6 H 1S 0.25943 -0.07177 0.07365 0.09673 0.02709 19 7 H 1S 0.09549 0.13325 -0.17534 0.23894 -0.02341 20 8 H 1S 0.09538 0.13322 -0.17558 -0.23884 -0.02361 21 9 C 1S -0.00595 0.01751 -0.00530 -0.17284 0.00359 22 1PX -0.00571 -0.06962 0.17218 0.17839 -0.25746 23 1PY -0.06732 -0.07308 0.13846 0.06657 0.01848 24 1PZ -0.14644 -0.15184 -0.00248 0.06922 0.26308 25 10 H 1S 0.11125 0.11452 -0.02564 -0.13281 -0.18409 26 11 H 1S -0.01665 0.03090 -0.13480 -0.18367 0.21539 27 12 C 1S -0.00590 0.01752 -0.00515 0.17287 0.00372 28 1PX -0.00574 -0.06965 0.17207 -0.17824 -0.25761 29 1PY 0.06724 0.07298 -0.13837 0.06650 -0.01833 30 1PZ -0.14652 -0.15186 -0.00249 -0.06961 0.26315 31 13 H 1S 0.11131 0.11448 -0.02543 0.13296 -0.18418 32 14 H 1S -0.01657 0.03098 -0.13468 0.18356 0.21552 33 15 O 1S 0.14881 -0.06997 0.10820 -0.02497 -0.07302 34 1PX 0.08777 -0.24887 -0.10139 0.14170 -0.24212 35 1PY -0.26458 0.04498 -0.20120 0.04071 -0.08590 36 1PZ -0.05522 0.19896 0.18929 0.12610 -0.14492 37 16 O 1S 0.14882 -0.06997 0.10821 0.02482 -0.07295 38 1PX 0.08775 -0.24889 -0.10142 -0.14144 -0.24255 39 1PY 0.26461 -0.04495 0.20131 0.04027 0.08592 40 1PZ -0.05530 0.19893 0.18925 -0.12628 -0.14531 41 17 C 1S 0.09629 0.00946 0.03679 -0.00006 0.12413 42 1PX 0.26673 -0.28871 -0.05815 0.00002 0.19109 43 1PY 0.00005 0.00003 0.00006 -0.16709 -0.00018 44 1PZ 0.09170 0.34017 0.35266 -0.00034 0.27751 45 18 H 1S 0.19923 -0.24048 -0.08250 0.00004 0.13929 46 19 H 1S 0.09477 0.25503 0.25125 -0.00029 0.23576 47 20 C 1S 0.05643 -0.00346 -0.03803 0.21857 -0.01545 48 1PX 0.08944 0.15541 -0.01922 0.04435 -0.08020 49 1PY 0.03115 0.11690 -0.17262 0.12284 0.05486 50 1PZ 0.16900 0.13708 -0.17100 0.14089 -0.04035 51 21 C 1S 0.05634 -0.00356 -0.03833 -0.21854 -0.01553 52 1PX 0.08942 0.15546 -0.01933 -0.04433 -0.08011 53 1PY -0.03101 -0.11673 0.17275 0.12274 -0.05487 54 1PZ 0.16899 0.13706 -0.17118 -0.14082 -0.04034 55 22 H 1S 0.14210 0.14871 -0.16078 0.23333 -0.03041 56 23 H 1S 0.14202 0.14861 -0.16106 -0.23324 -0.03045 16 17 18 19 20 O O O O O Eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 1 1 C 1S -0.12102 0.01418 -0.01827 -0.07815 0.01493 2 1PX 0.05743 0.08527 0.27311 0.11072 -0.04635 3 1PY -0.06461 -0.03476 -0.03083 0.41161 -0.01616 4 1PZ -0.00086 -0.04451 0.29788 -0.09909 -0.10315 5 2 C 1S 0.12099 0.01408 -0.01831 0.07815 0.01471 6 1PX -0.05746 0.08520 0.27319 -0.11090 -0.04594 7 1PY -0.06470 0.03486 0.03105 0.41157 0.01496 8 1PZ 0.00125 -0.04449 0.29777 0.09869 -0.10349 9 3 C 1S 0.18091 -0.06146 0.02388 -0.06240 0.04906 10 1PX -0.19487 0.18867 -0.07546 0.00119 -0.04451 11 1PY 0.11149 0.14506 -0.07098 -0.01447 -0.28106 12 1PZ -0.22516 0.20791 0.01165 0.01417 0.16286 13 4 H 1S 0.30388 -0.09523 -0.01364 -0.03388 -0.18943 14 5 C 1S -0.18088 -0.06145 0.02395 0.06259 0.04885 15 1PX 0.19507 0.18866 -0.07551 -0.00133 -0.04460 16 1PY 0.11146 -0.14496 0.07097 -0.01336 0.28119 17 1PZ 0.22521 0.20805 0.01166 -0.01350 0.16289 18 6 H 1S -0.30387 -0.09529 -0.01363 0.03314 -0.18962 19 7 H 1S 0.09706 -0.00482 -0.02651 -0.28400 -0.00525 20 8 H 1S -0.09706 -0.00469 -0.02648 0.28402 -0.00607 21 9 C 1S -0.03418 0.01712 -0.01053 0.03497 0.05855 22 1PX 0.03109 0.17939 -0.21816 0.07760 0.14398 23 1PY 0.00621 0.04688 0.24540 0.01408 0.19118 24 1PZ 0.10726 -0.24160 -0.20755 0.22363 0.14747 25 10 H 1S -0.09846 0.15934 0.06644 -0.13841 -0.12658 26 11 H 1S -0.01151 -0.17569 0.02265 0.02203 -0.07031 27 12 C 1S 0.03416 0.01704 -0.01053 -0.03486 0.05864 28 1PX -0.03154 0.17957 -0.21807 -0.07739 0.14419 29 1PY 0.00616 -0.04701 -0.24557 0.01379 -0.19110 30 1PZ -0.10697 -0.24147 -0.20737 -0.22329 0.14834 31 13 H 1S 0.09825 0.15929 0.06632 0.13812 -0.12701 32 14 H 1S 0.01190 -0.17575 0.02275 -0.02195 -0.07026 33 15 O 1S 0.07559 -0.13707 0.04703 -0.04404 0.09151 34 1PX -0.26913 -0.22115 0.06214 0.01499 -0.01143 35 1PY -0.11726 0.07369 -0.07410 0.12620 -0.21946 36 1PZ -0.16608 -0.25068 0.05360 -0.01562 0.01367 37 16 O 1S -0.07571 -0.13715 0.04712 0.04442 0.09133 38 1PX 0.26892 -0.22099 0.06213 -0.01511 -0.01139 39 1PY -0.11722 -0.07394 0.07430 0.12714 0.21896 40 1PZ 0.16589 -0.25069 0.05346 0.01560 0.01351 41 17 C 1S 0.00006 0.09144 -0.02494 -0.00009 -0.05309 42 1PX 0.00008 0.28145 0.06755 0.00065 0.29724 43 1PY 0.32438 0.00008 -0.00008 -0.07704 0.00019 44 1PZ -0.00006 -0.06255 -0.04607 0.00016 0.05247 45 18 H 1S 0.00011 0.25968 0.04667 0.00040 0.18373 46 19 H 1S 0.00003 -0.02233 -0.05662 -0.00001 -0.01613 47 20 C 1S 0.09963 0.00546 0.00210 -0.02654 -0.04422 48 1PX 0.06423 0.04411 0.01782 0.14612 0.11361 49 1PY 0.05509 -0.05097 0.29068 0.02204 0.18270 50 1PZ 0.09874 -0.07296 -0.24688 0.25098 0.18392 51 21 C 1S -0.09966 0.00555 0.00218 0.02642 -0.04430 52 1PX -0.06441 0.04412 0.01807 -0.14572 0.11414 53 1PY 0.05480 0.05092 -0.29078 0.02165 -0.18266 54 1PZ -0.09887 -0.07288 -0.24672 -0.25065 0.18468 55 22 H 1S 0.14113 -0.04157 -0.02456 0.18068 0.18484 56 23 H 1S -0.14116 -0.04145 -0.02442 -0.18031 0.18535 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44394 1 1 C 1S 0.00726 0.01259 -0.01458 0.01413 0.04032 2 1PX -0.03162 -0.06066 -0.11626 -0.18180 -0.03808 3 1PY -0.05207 -0.05055 0.18556 -0.04174 -0.08174 4 1PZ 0.01997 0.02885 0.07695 0.16917 -0.09260 5 2 C 1S 0.00734 -0.01260 0.01455 0.01422 -0.04037 6 1PX -0.03191 0.06070 0.11733 -0.18136 0.03847 7 1PY 0.05249 -0.05053 0.18529 0.04279 -0.08177 8 1PZ 0.02010 -0.02905 -0.07820 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0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870744 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857824 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425921 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425816 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786544 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.873667 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174343 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174571 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856697 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856678 Mulliken charges: 1 1 C -0.096807 2 C -0.096550 3 C 0.006121 4 H 0.174692 5 C 0.006140 6 H 0.174666 7 H 0.132050 8 H 0.132061 9 C -0.264591 10 H 0.129265 11 H 0.142187 12 C -0.264519 13 H 0.129256 14 H 0.142176 15 O -0.425921 16 O -0.425816 17 C 0.213456 18 H 0.128089 19 H 0.126333 20 C -0.174343 21 C -0.174571 22 H 0.143303 23 H 0.143322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035255 2 C 0.035501 3 C 0.180813 5 C 0.180807 9 C 0.006861 12 C 0.006912 15 O -0.425921 16 O -0.425816 17 C 0.467879 20 C -0.031040 21 C -0.031250 APT charges: 1 1 C -0.033966 2 C -0.033563 3 C 0.147814 4 H 0.159911 5 C 0.147267 6 H 0.160019 7 H 0.124019 8 H 0.123966 9 C -0.275333 10 H 0.120277 11 H 0.137802 12 C -0.275275 13 H 0.120257 14 H 0.137808 15 O -0.592345 16 O -0.592561 17 C 0.387613 18 H 0.104227 19 H 0.060233 20 C -0.220257 21 C -0.220858 22 H 0.156474 23 H 0.156527 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090000 2 C 0.090456 3 C 0.307725 5 C 0.307286 9 C -0.017254 12 C -0.017210 15 O -0.592345 16 O -0.592561 17 C 0.552073 20 C -0.063784 21 C -0.064331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1529 Y= 0.0000 Z= -0.8209 Tot= 1.4153 N-N= 3.821410167495D+02 E-N=-6.880746138554D+02 KE=-3.752889021705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023674 2 O -1.086770 -1.118409 3 O -1.057421 -0.868344 4 O -0.964271 -0.969650 5 O -0.953678 -0.967436 6 O -0.944924 -0.984035 7 O -0.867809 -0.803187 8 O -0.801068 -0.736007 9 O -0.787718 -0.817652 10 O -0.765504 -0.794922 11 O -0.658270 -0.633349 12 O -0.634226 -0.606747 13 O -0.621565 -0.602785 14 O -0.602479 -0.640932 15 O -0.583669 -0.555558 16 O -0.567818 -0.543508 17 O -0.552646 -0.507362 18 O -0.528808 -0.499502 19 O -0.502927 -0.527568 20 O -0.499277 -0.494028 21 O -0.493848 -0.487755 22 O -0.486201 -0.342732 23 O -0.463807 -0.415795 24 O -0.461724 -0.470806 25 O -0.443945 -0.403977 26 O -0.429385 -0.448090 27 O -0.423918 -0.445404 28 O -0.388790 -0.382049 29 O -0.308442 -0.370855 30 O -0.298952 -0.302324 31 V 0.016321 -0.300414 32 V 0.017893 -0.285180 33 V 0.061138 -0.190749 34 V 0.083464 -0.151132 35 V 0.089343 -0.257393 36 V 0.113458 -0.133731 37 V 0.143961 -0.214548 38 V 0.148814 -0.227470 39 V 0.162422 -0.160018 40 V 0.168104 -0.153956 41 V 0.173745 -0.219005 42 V 0.184884 -0.270745 43 V 0.185588 -0.196644 44 V 0.188627 -0.267249 45 V 0.192290 -0.245689 46 V 0.199756 -0.226001 47 V 0.207499 -0.259824 48 V 0.208360 -0.240231 49 V 0.212161 -0.257051 50 V 0.217983 -0.270279 51 V 0.219137 -0.261654 52 V 0.227080 -0.263241 53 V 0.230030 -0.261821 54 V 0.236030 -0.243478 55 V 0.239535 -0.246724 56 V 0.241075 -0.215552 Total kinetic energy from orbitals=-3.752889021705D+01 Exact polarizability: 83.329 -0.001 86.561 -2.894 -0.009 76.883 Approx polarizability: 57.129 -0.002 83.076 -0.856 -0.013 68.590 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 --- -935.8648 -2.6489 -1.4357 -0.0135 0.0800 0.6763 Low frequencies --- 3.9433 77.0531 127.2505 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4006489 6.6511533 9.7337296 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 -- -935.8648 77.0531 127.2505 Red. masses -- 6.6523 3.9365 4.6104 Frc consts -- 3.4328 0.0138 0.0440 IR Inten -- 0.6349 0.0855 0.2467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 2 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 3 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 4 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 5 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 6 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 7 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 8 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 9 6 0.01 0.00 0.00 -0.03 0.08 -0.08 -0.13 -0.06 0.12 10 1 0.07 -0.01 0.01 0.09 0.18 -0.11 -0.22 -0.23 0.17 11 1 -0.03 0.02 -0.06 -0.09 0.07 -0.24 -0.17 0.16 0.20 12 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 13 1 0.07 0.01 0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 14 1 -0.03 -0.02 -0.06 0.09 0.07 0.25 0.17 0.16 -0.20 15 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 16 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 17 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 18 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 19 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 20 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 21 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 22 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 23 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 4 5 6 A A A Frequencies -- 158.5649 182.4531 203.9573 Red. masses -- 2.9469 2.2874 3.5229 Frc consts -- 0.0437 0.0449 0.0863 IR Inten -- 3.2361 0.0943 7.7968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 0.05 0.01 -0.08 0.01 0.00 0.07 2 6 -0.05 0.00 0.03 -0.05 0.01 0.08 0.01 0.00 0.07 3 6 -0.01 0.00 0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 4 1 -0.04 0.00 0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 5 6 -0.01 0.00 0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 6 1 -0.04 0.00 0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 7 1 -0.05 0.00 0.05 -0.07 0.00 0.15 0.04 0.01 0.09 8 1 -0.05 0.00 0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 9 6 0.01 0.00 -0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 10 1 0.09 0.00 -0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 11 1 -0.02 0.00 -0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 12 6 0.01 0.00 -0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 13 1 0.09 0.00 -0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 14 1 -0.02 0.00 -0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 15 8 0.05 -0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 16 8 0.05 0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 17 6 0.22 0.00 -0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 18 1 0.12 0.00 -0.54 0.00 0.06 0.00 0.01 0.00 0.47 19 1 0.56 0.00 -0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 20 6 -0.14 0.00 0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 21 6 -0.14 0.00 0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 22 1 -0.20 0.00 0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 23 1 -0.20 0.00 0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 7 8 9 A A A Frequencies -- 224.7360 256.3798 359.3731 Red. masses -- 4.4961 4.4617 2.9001 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0084 6.4188 2.7720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 2 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 3 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 4 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 5 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 6 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 7 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 8 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 9 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 10 1 -0.28 0.00 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 11 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 12 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 13 1 0.28 0.00 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 14 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 15 8 0.24 -0.02 -0.12 -0.20 -0.01 0.06 0.03 0.01 -0.04 16 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 17 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 18 1 0.00 0.29 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 19 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 20 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 21 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 22 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 23 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 456.2663 527.2102 535.0672 Red. masses -- 2.4997 5.0229 4.4457 Frc consts -- 0.3066 0.8226 0.7499 IR Inten -- 0.5458 1.1876 1.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 -0.11 -0.03 -0.11 0.00 0.05 0.08 2 6 0.07 0.02 -0.05 0.11 -0.03 0.11 0.00 0.05 -0.08 3 6 0.09 0.01 -0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 4 1 0.02 0.03 -0.01 -0.14 0.05 0.15 -0.28 0.05 0.29 5 6 -0.09 0.01 0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 6 1 -0.02 0.03 0.01 0.13 0.05 -0.15 0.28 0.05 -0.29 7 1 0.08 0.01 -0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 8 1 -0.08 0.01 0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 9 6 0.00 -0.03 0.01 0.16 0.18 0.12 -0.06 -0.09 -0.03 10 1 -0.12 -0.05 0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 11 1 0.05 -0.02 0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 12 6 0.00 -0.03 -0.01 -0.16 0.18 -0.12 0.06 -0.09 0.03 13 1 0.12 -0.05 -0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 14 1 -0.05 -0.02 -0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 15 8 0.02 0.02 -0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 16 8 -0.02 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.19 -0.02 -0.08 -0.02 -0.14 -0.17 0.12 0.10 0.06 21 6 -0.19 -0.02 0.08 0.02 -0.14 0.17 -0.12 0.10 -0.06 22 1 0.56 -0.08 -0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 23 1 -0.56 -0.08 0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 13 14 15 A A A Frequencies -- 569.9089 695.6778 769.1101 Red. masses -- 5.8608 6.8217 1.2592 Frc consts -- 1.1215 1.9452 0.4389 IR Inten -- 3.3543 0.4109 16.3866 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 2 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 4 1 -0.12 -0.02 0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 5 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 6 1 -0.12 0.02 0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 7 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 8 1 0.03 0.33 0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 9 6 0.15 -0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 10 1 -0.07 0.04 0.08 0.03 0.01 0.00 0.36 0.26 -0.02 11 1 0.13 0.12 0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 12 6 0.15 0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 13 1 -0.07 -0.04 0.08 0.02 -0.01 0.00 0.36 -0.26 -0.02 14 1 0.13 -0.12 0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 15 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 -0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 0.01 0.00 17 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 19 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 20 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 21 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 23 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 16 17 18 A A A Frequencies -- 778.1773 788.6954 824.1012 Red. masses -- 5.5415 1.1473 2.2544 Frc consts -- 1.9771 0.4205 0.9021 IR Inten -- 1.1516 50.0812 16.0251 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 2 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 3 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 4 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 5 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 6 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 7 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 8 1 -0.27 0.13 0.24 0.40 -0.09 -0.25 -0.22 0.16 0.19 9 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 10 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.11 -0.05 0.00 11 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 12 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 13 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.10 -0.05 0.00 14 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 15 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 16 8 -0.16 -0.14 -0.09 -0.01 -0.01 -0.01 0.01 0.03 0.01 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 19 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 21 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 22 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 23 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 19 20 21 A A A Frequencies -- 860.8540 862.1853 931.7382 Red. masses -- 1.3652 1.1627 1.6623 Frc consts -- 0.5961 0.5092 0.8502 IR Inten -- 18.4906 14.0055 1.7864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 -0.03 0.02 0.02 0.01 -0.08 -0.01 2 6 -0.01 -0.07 0.01 -0.03 -0.03 0.02 -0.01 -0.08 0.01 3 6 0.06 0.01 -0.02 0.00 0.02 -0.02 0.01 -0.02 -0.01 4 1 -0.41 0.26 0.44 0.34 -0.15 -0.34 0.04 -0.01 -0.02 5 6 -0.06 0.01 0.03 0.00 -0.02 -0.01 -0.01 -0.02 0.01 6 1 0.38 0.25 -0.41 0.37 0.17 -0.37 -0.04 -0.01 0.02 7 1 -0.18 -0.11 0.14 -0.10 -0.04 0.11 0.48 0.03 -0.26 8 1 0.19 -0.11 -0.14 -0.09 0.04 0.10 -0.49 0.03 0.27 9 6 0.02 0.02 0.02 0.02 -0.01 -0.02 0.02 0.03 0.06 10 1 0.02 0.02 0.01 -0.08 -0.11 0.03 0.16 0.07 0.05 11 1 0.01 0.05 0.03 -0.01 0.14 0.08 -0.04 0.06 -0.08 12 6 -0.02 0.02 -0.01 0.02 0.01 -0.02 -0.02 0.03 -0.06 13 1 -0.01 0.01 -0.02 -0.08 0.12 0.03 -0.16 0.07 -0.05 14 1 -0.01 0.06 -0.03 -0.01 -0.14 0.08 0.04 0.06 0.08 15 8 0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 16 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 17 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.00 0.06 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.04 0.04 -0.04 -0.01 0.04 0.11 0.04 0.03 21 6 -0.01 0.04 -0.04 -0.05 0.01 0.03 -0.11 0.04 -0.03 22 1 0.00 0.06 0.03 0.35 -0.05 -0.15 -0.26 0.07 0.21 23 1 -0.03 0.05 -0.01 0.35 0.05 -0.15 0.26 0.07 -0.21 22 23 24 A A A Frequencies -- 945.5689 958.4738 970.0392 Red. masses -- 1.4368 1.4857 2.0525 Frc consts -- 0.7569 0.8042 1.1379 IR Inten -- 0.0786 0.0000 56.4678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 2 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 -0.01 -0.02 4 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 -0.39 -0.30 -0.14 5 6 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 0.00 0.02 6 1 0.12 0.17 -0.20 0.02 -0.01 0.01 0.39 -0.30 0.14 7 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 0.03 0.01 -0.03 8 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 -0.03 0.01 0.03 9 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.01 10 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 0.04 -0.01 0.02 11 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 -0.02 0.01 -0.02 12 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 -0.01 13 1 -0.05 0.16 0.00 0.18 -0.05 0.03 -0.04 -0.01 -0.02 14 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 0.02 0.01 0.02 15 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.12 0.00 16 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.12 0.00 17 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 19 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 20 6 0.07 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 0.01 21 6 0.06 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 -0.01 22 1 -0.24 0.01 0.18 -0.50 0.01 0.25 0.02 0.00 0.00 23 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 992.3866 997.4101 1006.3402 Red. masses -- 1.4930 2.3963 1.6745 Frc consts -- 0.8663 1.4045 0.9991 IR Inten -- 0.7647 4.0069 0.6909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 2 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 3 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 4 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 5 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 6 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 7 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 8 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 9 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 10 1 0.01 0.02 0.01 0.08 0.12 0.06 0.42 -0.12 0.16 11 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 12 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 13 1 0.01 -0.02 0.01 0.07 -0.12 0.06 -0.42 -0.12 -0.16 14 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 15 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 16 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 17 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 18 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 19 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 20 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.02 0.03 21 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 22 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.01 -0.18 0.17 23 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.02 -0.18 -0.17 28 29 30 A A A Frequencies -- 1036.7652 1043.6908 1049.3840 Red. masses -- 1.1218 1.7902 2.1144 Frc consts -- 0.7105 1.1489 1.3719 IR Inten -- 4.8306 35.4613 12.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.08 -0.03 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.08 0.03 3 6 -0.02 0.00 -0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 4 1 -0.17 -0.09 -0.04 0.41 0.42 0.21 -0.11 0.04 0.08 5 6 0.02 0.00 0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 6 1 0.17 -0.09 0.04 0.41 -0.42 0.22 0.11 0.04 -0.08 7 1 0.02 0.01 -0.03 0.09 0.03 -0.11 0.14 0.12 -0.19 8 1 -0.03 0.01 0.03 0.09 -0.03 -0.11 -0.14 0.12 0.19 9 6 0.01 0.00 0.00 0.01 0.01 0.01 0.13 -0.01 0.01 10 1 -0.01 -0.01 0.00 0.02 -0.04 0.03 0.01 -0.27 0.10 11 1 0.01 0.00 0.02 -0.04 0.11 -0.01 0.22 -0.11 0.25 12 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.13 -0.01 -0.01 13 1 0.01 -0.01 0.00 0.02 0.04 0.03 -0.01 -0.27 -0.10 14 1 -0.01 0.00 -0.02 -0.04 -0.11 -0.01 -0.22 -0.11 -0.25 15 8 -0.04 0.02 0.01 0.05 0.05 0.03 -0.02 -0.01 -0.03 16 8 0.04 0.02 -0.01 0.05 -0.05 0.03 0.02 -0.01 0.03 17 6 0.00 -0.02 0.00 -0.18 0.00 -0.14 0.00 0.05 0.00 18 1 0.00 0.56 0.00 -0.15 0.00 -0.15 0.00 -0.14 0.00 19 1 0.00 -0.77 0.00 -0.13 0.00 -0.11 0.00 0.10 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.06 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.06 22 1 0.01 0.00 0.00 -0.04 0.02 0.01 0.19 -0.29 0.13 23 1 -0.01 0.00 0.00 -0.04 -0.02 0.01 -0.19 -0.29 -0.13 31 32 33 A A A Frequencies -- 1064.7186 1091.6353 1111.7292 Red. masses -- 3.9923 2.7120 1.7729 Frc consts -- 2.6665 1.9041 1.2910 IR Inten -- 0.2514 21.4176 15.5797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 2 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 3 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 4 1 -0.38 0.09 0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 5 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 6 1 0.38 0.09 -0.09 -0.05 0.34 -0.11 0.09 -0.13 0.01 7 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 8 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 9 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 10 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 11 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 12 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 13 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 14 1 0.08 0.07 0.07 0.18 0.34 0.13 0.12 0.20 0.07 15 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 16 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 17 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 18 1 0.00 -0.55 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 19 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 20 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 21 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 22 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 23 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 34 35 36 A A A Frequencies -- 1140.6924 1141.6839 1167.4041 Red. masses -- 1.3702 1.1135 2.5718 Frc consts -- 1.0504 0.8551 2.0651 IR Inten -- 4.5989 1.6777 184.6513 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 2 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 4 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 0.47 0.38 0.22 5 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 6 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 0.47 -0.38 0.22 7 1 -0.25 -0.06 -0.26 0.05 -0.01 0.08 -0.06 -0.01 -0.07 8 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 -0.06 0.01 -0.07 9 6 -0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 -0.02 0.00 10 1 0.13 -0.26 0.11 0.09 -0.41 0.11 0.05 -0.06 0.02 11 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 0.03 12 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 0.02 0.00 13 1 0.13 0.26 0.11 -0.09 -0.42 -0.11 0.05 0.06 0.02 14 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 0.03 15 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 16 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 0.10 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 -0.07 19 1 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 0.04 20 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 21 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 22 1 0.08 -0.11 0.09 0.00 -0.01 0.01 0.01 0.06 -0.03 23 1 0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 -0.06 -0.03 37 38 39 A A A Frequencies -- 1173.5426 1190.3518 1192.2648 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9861 0.8625 1.1126 IR Inten -- 4.0011 0.0075 3.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 0.01 0.00 2 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.04 4 1 -0.07 -0.03 0.00 0.06 0.03 0.01 0.37 0.39 0.20 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.04 6 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 -0.37 0.39 -0.20 7 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 0.04 0.01 0.05 8 1 -0.04 0.04 -0.02 0.30 0.00 0.49 -0.04 0.01 -0.05 9 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.03 -0.18 0.06 -0.01 0.00 0.00 11 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 -0.01 0.01 -0.01 12 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 0.01 0.00 0.00 14 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 0.01 0.01 0.01 15 8 0.01 0.01 0.01 0.00 0.01 0.00 0.03 0.05 0.03 16 8 0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 0.05 -0.03 17 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 18 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 19 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 20 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 0.01 -0.06 0.03 23 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 -0.01 -0.06 -0.03 40 41 42 A A A Frequencies -- 1201.4292 1269.9896 1276.9626 Red. masses -- 1.1077 1.1119 1.5396 Frc consts -- 0.9420 1.0567 1.4792 IR Inten -- 1.8876 15.8610 4.4779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 0.02 2 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 3 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.00 0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 5 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.00 0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 7 1 0.19 -0.01 0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 8 1 0.19 0.01 0.25 -0.04 -0.01 -0.06 0.18 0.02 0.20 9 6 0.00 0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 10 1 -0.23 0.37 -0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 11 1 -0.19 0.34 -0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.28 12 6 0.00 -0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 13 1 -0.23 -0.37 -0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 14 1 -0.19 -0.34 -0.17 0.07 -0.21 0.44 0.02 0.30 -0.28 15 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 20 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 23 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 43 44 45 A A A Frequencies -- 1285.3490 1287.3814 1301.8407 Red. masses -- 1.4502 1.1223 1.5250 Frc consts -- 1.4116 1.0959 1.5227 IR Inten -- 39.1673 2.5381 9.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 2 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 3 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 0.05 0.04 4 1 0.01 0.00 -0.01 0.04 0.02 0.02 -0.10 -0.13 -0.08 5 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 0.05 -0.04 6 1 0.01 0.00 -0.01 0.04 -0.02 0.02 0.11 -0.13 0.08 7 1 0.15 -0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 8 1 0.15 0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 9 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 0.06 -0.06 0.03 11 1 0.09 0.15 0.40 0.00 -0.02 -0.03 0.04 -0.06 0.04 12 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 -0.06 -0.06 -0.03 14 1 0.09 -0.15 0.40 0.00 0.02 -0.03 -0.04 -0.06 -0.04 15 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.05 -0.03 0.03 16 8 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.05 -0.03 -0.03 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.13 0.00 18 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 -0.60 0.00 19 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 -0.58 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 22 1 -0.02 0.14 -0.08 -0.01 0.02 -0.01 -0.03 0.19 -0.11 23 1 -0.02 -0.14 -0.08 -0.01 -0.02 -0.01 0.03 0.19 0.11 46 47 48 A A A Frequencies -- 1305.4270 1345.4780 1394.4320 Red. masses -- 1.3635 1.8489 4.6161 Frc consts -- 1.3690 1.9720 5.2884 IR Inten -- 2.3074 17.2329 35.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 2 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 3 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 0.30 -0.03 4 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 5 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 6 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 7 1 0.20 0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 -0.21 8 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 -0.21 9 6 0.00 0.03 0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 10 1 0.12 -0.14 0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 11 1 0.08 -0.14 0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 12 6 0.00 0.03 -0.01 0.11 0.11 0.09 0.02 -0.02 0.00 13 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 14 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 15 8 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 16 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 17 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 18 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 19 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 20 6 0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 21 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 0.18 0.07 22 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 23 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 49 50 51 A A A Frequencies -- 1441.6275 1557.3067 1607.1758 Red. masses -- 3.4400 8.7817 7.9792 Frc consts -- 4.2123 12.5481 12.1432 IR Inten -- 1.2851 17.1015 5.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 0.16 -0.15 0.33 2 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 -0.16 -0.15 -0.33 3 6 0.01 0.01 0.00 -0.01 0.36 0.02 -0.02 0.01 0.00 4 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 0.05 -0.01 -0.04 5 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 0.02 0.01 0.00 6 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 -0.05 -0.01 0.04 7 1 0.23 -0.05 0.38 0.05 0.09 0.09 0.09 -0.14 0.06 8 1 0.23 0.06 0.38 0.05 -0.09 0.09 -0.09 -0.14 -0.06 9 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 0.04 0.01 0.04 10 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 0.16 -0.10 0.04 11 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 0.03 -0.05 0.06 12 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.04 0.01 -0.04 13 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 -0.16 -0.10 -0.04 14 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 -0.03 -0.06 -0.06 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 20 6 0.04 0.21 0.09 -0.06 0.34 -0.18 -0.12 0.19 -0.33 21 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 0.12 0.19 0.33 22 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 -0.03 -0.32 0.05 23 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 0.03 -0.32 -0.05 52 53 54 A A A Frequencies -- 2653.2010 2661.2387 2675.5168 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5030 25.0375 69.6791 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 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 11 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.17 12 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 14 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.16 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 -0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.61 0.00 -0.15 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 2699.4833 2737.0161 2738.5815 Red. masses -- 1.0403 1.0583 1.0650 Frc consts -- 4.4666 4.6713 4.7061 IR Inten -- 28.9447 1.0489 25.6989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 4 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 7 1 0.00 0.00 0.00 -0.05 0.32 0.03 -0.08 0.53 0.06 8 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.07 0.50 -0.05 9 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.01 0.03 -0.15 -0.43 -0.02 0.08 0.23 11 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.17 0.06 -0.07 12 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 13 1 0.00 0.00 0.01 -0.03 -0.16 0.43 0.02 0.10 -0.29 14 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.23 0.08 0.10 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 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 23 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 58 59 60 A A A Frequencies -- 2738.7263 2742.7977 2748.2158 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6280 4.7457 4.7802 IR Inten -- 39.2598 9.6842 204.9774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 2 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 4 1 0.00 0.00 0.00 -0.07 0.13 -0.13 -0.21 0.42 -0.43 5 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 6 1 -0.01 -0.02 -0.02 -0.06 -0.13 -0.13 0.21 0.42 0.44 7 1 0.02 -0.13 -0.01 -0.09 0.63 0.07 -0.04 0.29 0.03 8 1 0.03 0.20 -0.02 -0.09 -0.63 0.07 0.04 0.28 -0.03 9 6 -0.03 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.04 0.18 0.51 -0.01 0.04 0.12 0.00 0.01 0.04 11 1 0.40 0.14 -0.17 0.08 0.03 -0.04 0.02 0.01 -0.01 12 6 -0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 -0.17 0.47 -0.01 -0.04 0.12 0.00 0.01 -0.03 14 1 0.37 -0.13 -0.16 0.08 -0.03 -0.04 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.06 0.08 0.11 -0.02 -0.02 -0.03 23 1 0.00 0.00 0.01 0.06 -0.07 0.11 0.02 -0.02 0.03 61 62 63 A A A Frequencies -- 2754.8287 2758.5149 2769.1114 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0059 65.8142 57.1910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 0.21 -0.44 0.45 -0.01 0.02 -0.02 0.04 -0.09 0.09 5 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.21 0.43 0.45 0.01 0.02 0.02 0.04 0.09 0.09 7 1 -0.02 0.15 0.02 0.02 -0.17 -0.02 -0.03 0.18 0.02 8 1 -0.02 -0.15 0.02 -0.02 -0.17 0.02 -0.03 -0.18 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 0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.04 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.04 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.01 0.00 -0.01 0.02 0.03 0.04 0.02 0.02 0.04 21 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 0.02 -0.02 0.04 22 1 0.08 0.09 0.14 -0.28 -0.34 -0.52 -0.28 -0.33 -0.50 23 1 0.08 -0.09 0.14 0.28 -0.34 0.52 -0.28 0.33 -0.51 ------------------- - 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.915411668.865141815.14969 X 0.99938 0.00001 0.03515 Y -0.00001 1.00000 0.00003 Z -0.03515 -0.00003 0.99938 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 0.05190 0.04772 Rotational constants (GHZ): 1.95336 1.08142 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.7 (Joules/Mol) 112.09912 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.86 183.08 228.14 262.51 293.45 (Kelvin) 323.34 368.87 517.06 656.46 758.54 769.84 819.97 1000.92 1106.58 1119.62 1134.76 1185.70 1238.58 1240.49 1340.56 1360.46 1379.03 1395.67 1427.82 1435.05 1447.90 1491.67 1501.64 1509.83 1531.89 1570.62 1599.53 1641.20 1642.63 1679.63 1688.46 1712.65 1715.40 1728.59 1827.23 1837.26 1849.33 1852.25 1873.06 1878.22 1935.84 2006.27 2074.18 2240.61 2312.36 3817.36 3828.92 3849.47 3883.95 3937.95 3940.20 3940.41 3946.27 3954.06 3963.58 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.965 Vibration 2 0.611 1.926 2.987 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.172 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526020D-66 -66.278997 -152.613032 Total V=0 0.776476D+16 15.890128 36.588371 Vib (Bot) 0.119150D-79 -79.923906 -184.031595 Vib (Bot) 1 0.267395D+01 0.427153 0.983555 Vib (Bot) 2 0.160317D+01 0.204980 0.471984 Vib (Bot) 3 0.127553D+01 0.105691 0.243363 Vib (Bot) 4 0.109990D+01 0.041352 0.095217 Vib (Bot) 5 0.976141D+00 -0.010488 -0.024148 Vib (Bot) 6 0.878397D+00 -0.056309 -0.129656 Vib (Bot) 7 0.758935D+00 -0.119795 -0.275839 Vib (Bot) 8 0.510242D+00 -0.292224 -0.672871 Vib (Bot) 9 0.373931D+00 -0.427208 -0.983683 Vib (Bot) 10 0.304137D+00 -0.516931 -1.190277 Vib (Bot) 11 0.297482D+00 -0.526539 -1.212401 Vib (Bot) 12 0.270077D+00 -0.568513 -1.309048 Vib (V=0) 0.175881D+03 2.245219 5.169808 Vib (V=0) 1 0.322029D+01 0.507895 1.169472 Vib (V=0) 2 0.217933D+01 0.338324 0.779019 Vib (V=0) 3 0.187003D+01 0.271848 0.625954 Vib (V=0) 4 0.170821D+01 0.232542 0.535447 Vib (V=0) 5 0.159675D+01 0.203236 0.467968 Vib (V=0) 6 0.151073D+01 0.179188 0.412595 Vib (V=0) 7 0.140884D+01 0.148860 0.342764 Vib (V=0) 8 0.121439D+01 0.084357 0.194238 Vib (V=0) 9 0.112436D+01 0.050905 0.117213 Vib (V=0) 10 0.108523D+01 0.035524 0.081796 Vib (V=0) 11 0.108180D+01 0.034149 0.078630 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598866D+06 5.777329 13.302792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002162 -0.000011865 0.000039508 2 6 -0.000003460 0.000008346 0.000040179 3 6 -0.000006970 -0.000040363 0.000004157 4 1 0.000022371 -0.000002761 -0.000013840 5 6 0.000012112 0.000041723 -0.000010049 6 1 0.000006783 0.000002683 -0.000003942 7 1 0.000001902 0.000001114 0.000000514 8 1 -0.000000704 -0.000000193 0.000003283 9 6 0.000003443 -0.000003022 -0.000002979 10 1 -0.000001472 -0.000001797 0.000000388 11 1 0.000000726 0.000001900 0.000002665 12 6 0.000002768 0.000000873 -0.000001907 13 1 -0.000009070 0.000002540 0.000001594 14 1 0.000000749 -0.000001239 0.000002398 15 8 -0.000003583 -0.000002237 -0.000005814 16 8 -0.000000417 0.000000823 -0.000007331 17 6 -0.000000880 0.000000221 0.000001182 18 1 0.000000473 0.000000189 0.000001654 19 1 -0.000001622 -0.000000202 0.000000095 20 6 -0.000011292 0.000031716 -0.000025741 21 6 -0.000009205 -0.000028753 -0.000026137 22 1 -0.000003211 0.000001003 0.000000381 23 1 -0.000001604 -0.000000698 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041723 RMS 0.000012937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032531 RMS 0.000004906 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 --- -0.08424 0.00089 0.00183 0.00290 0.00484 Eigenvalues --- 0.00571 0.00925 0.00990 0.01176 0.01445 Eigenvalues --- 0.01565 0.01763 0.01945 0.02218 0.02366 Eigenvalues --- 0.02649 0.02890 0.03004 0.03098 0.03234 Eigenvalues --- 0.03667 0.04159 0.04532 0.04783 0.05013 Eigenvalues --- 0.05204 0.05463 0.05711 0.06778 0.06827 Eigenvalues --- 0.07181 0.07739 0.08516 0.08907 0.09797 Eigenvalues --- 0.10234 0.10423 0.10533 0.12908 0.18562 Eigenvalues --- 0.21194 0.22222 0.22643 0.23816 0.23976 Eigenvalues --- 0.24666 0.25140 0.25195 0.26360 0.26596 Eigenvalues --- 0.26787 0.27454 0.28156 0.28508 0.30768 Eigenvalues --- 0.32041 0.32226 0.34003 0.36177 0.41928 Eigenvalues --- 0.48698 0.51027 0.57115 Eigenvectors required to have negative eigenvalues: R6 R1 R2 D62 R11 1 -0.61864 -0.44990 -0.16360 -0.15419 0.15275 R26 D64 R9 A21 R5 1 -0.15109 0.13882 0.13818 -0.13812 0.13075 Angle between quadratic step and forces= 78.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022120 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04866 0.00001 0.00000 -0.00081 -0.00081 4.04785 R2 4.45814 0.00001 0.00000 0.00059 0.00059 4.45873 R3 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R4 2.85364 0.00000 0.00000 0.00003 0.00003 2.85367 R5 2.62360 -0.00003 0.00000 0.00000 0.00000 2.62360 R6 4.04706 0.00002 0.00000 0.00079 0.00079 4.04785 R7 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R8 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R9 2.62368 -0.00003 0.00000 -0.00008 -0.00008 2.62360 R10 2.02808 0.00000 0.00000 0.00004 0.00004 2.02812 R11 2.64444 -0.00003 0.00000 -0.00004 -0.00004 2.64440 R12 2.66717 0.00000 0.00000 0.00010 0.00010 2.66726 R13 4.56195 0.00001 0.00000 0.00049 0.00049 4.56243 R14 4.39968 0.00001 0.00000 0.00185 0.00185 4.40153 R15 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R16 2.66734 0.00000 0.00000 -0.00007 -0.00007 2.66726 R17 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R18 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91500 0.00000 0.00000 0.00001 0.00001 2.91502 R20 2.08948 0.00000 0.00000 -0.00003 -0.00003 2.08945 R21 2.10002 0.00000 0.00000 0.00002 0.00002 2.10003 R22 2.74585 0.00000 0.00000 0.00004 0.00004 2.74589 R23 2.74593 0.00000 0.00000 -0.00003 -0.00003 2.74589 R24 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R26 2.66061 0.00002 0.00000 0.00002 0.00002 2.66063 R27 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R28 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 A1 1.71232 0.00000 0.00000 -0.00005 -0.00005 1.71227 A2 1.66205 0.00000 0.00000 0.00025 0.00025 1.66230 A3 1.70204 0.00000 0.00000 0.00023 0.00023 1.70227 A4 1.49321 0.00000 0.00000 0.00027 0.00027 1.49348 A5 2.16441 0.00000 0.00000 0.00018 0.00018 2.16459 A6 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A7 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A8 2.09465 0.00000 0.00000 -0.00015 -0.00015 2.09450 A9 1.71229 0.00000 0.00000 -0.00001 -0.00001 1.71228 A10 1.66247 0.00000 0.00000 -0.00017 -0.00017 1.66230 A11 1.70237 0.00000 0.00000 -0.00010 -0.00010 1.70227 A12 2.01599 0.00000 0.00000 0.00003 0.00003 2.01603 A13 2.09651 0.00000 0.00000 0.00004 0.00004 2.09655 A14 2.09445 0.00000 0.00000 0.00004 0.00004 2.09450 A15 1.88241 0.00000 0.00000 0.00014 0.00014 1.88255 A16 1.77888 0.00000 0.00000 -0.00001 -0.00001 1.77887 A17 2.29977 0.00000 0.00000 -0.00023 -0.00023 2.29954 A18 1.94752 0.00000 0.00000 -0.00019 -0.00019 1.94733 A19 1.90626 0.00000 0.00000 -0.00007 -0.00007 1.90620 A20 0.96206 0.00000 0.00000 -0.00025 -0.00025 0.96181 A21 1.46548 0.00000 0.00000 -0.00066 -0.00066 1.46482 A22 1.77946 0.00000 0.00000 -0.00058 -0.00058 1.77888 A23 1.10993 0.00000 0.00000 -0.00030 -0.00030 1.10964 A24 1.88268 0.00000 0.00000 -0.00013 -0.00013 1.88255 A25 1.53321 0.00000 0.00000 -0.00006 -0.00006 1.53314 A26 1.77897 0.00000 0.00000 -0.00010 -0.00010 1.77887 A27 2.29947 0.00000 0.00000 0.00007 0.00007 2.29954 A28 1.90613 0.00000 0.00000 0.00007 0.00007 1.90620 A29 1.94730 0.00000 0.00000 0.00003 0.00003 1.94733 A30 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A31 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A32 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A33 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A34 1.92709 0.00000 0.00000 0.00004 0.00004 1.92713 A35 1.90609 0.00000 0.00000 -0.00004 -0.00004 1.90605 A36 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A37 1.93885 0.00000 0.00000 0.00009 0.00009 1.93894 A38 1.87881 0.00000 0.00000 -0.00008 -0.00008 1.87874 A39 1.92707 0.00000 0.00000 0.00006 0.00006 1.92713 A40 1.90610 0.00000 0.00000 -0.00005 -0.00005 1.90605 A41 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A42 1.69748 0.00000 0.00000 -0.00027 -0.00027 1.69721 A43 1.86980 0.00000 0.00000 -0.00002 -0.00002 1.86977 A44 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A45 1.85876 -0.00001 0.00000 -0.00003 -0.00003 1.85873 A46 1.88611 0.00000 0.00000 0.00001 0.00001 1.88611 A47 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A48 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A49 1.89738 0.00000 0.00000 0.00004 0.00004 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 2.06028 0.00000 0.00000 -0.00004 -0.00004 2.06025 A52 2.10989 0.00000 0.00000 0.00002 0.00002 2.10991 A53 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A54 2.06021 0.00000 0.00000 0.00003 0.00003 2.06025 A55 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A56 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 D1 3.12899 0.00000 0.00000 -0.00005 -0.00005 3.12894 D2 1.12309 0.00000 0.00000 -0.00002 -0.00002 1.12307 D3 -1.11679 0.00000 0.00000 0.00000 0.00000 -1.11678 D4 -3.12268 0.00000 0.00000 0.00003 0.00003 -3.12265 D5 0.99939 0.00000 0.00000 -0.00006 -0.00006 0.99933 D6 -1.00650 0.00000 0.00000 -0.00003 -0.00003 -1.00654 D7 0.28347 0.00000 0.00000 0.00008 0.00008 0.28356 D8 2.44001 0.00000 0.00000 0.00016 0.00016 2.44017 D9 1.18901 0.00000 0.00000 -0.00017 -0.00017 1.18885 D10 -0.98550 0.00000 0.00000 -0.00032 -0.00032 -0.98582 D11 -2.99005 0.00000 0.00000 -0.00029 -0.00029 -2.99033 D12 1.63022 0.00000 0.00000 -0.00020 -0.00020 1.63001 D13 -0.54430 0.00000 0.00000 -0.00035 -0.00035 -0.54465 D14 -2.54884 0.00000 0.00000 -0.00033 -0.00033 -2.54917 D15 2.96179 0.00000 0.00000 -0.00010 -0.00010 2.96169 D16 0.78727 0.00000 0.00000 -0.00024 -0.00024 0.78703 D17 -1.21727 0.00000 0.00000 -0.00022 -0.00022 -1.21749 D18 -0.58787 0.00000 0.00000 -0.00055 -0.00055 -0.58842 D19 -2.76238 0.00000 0.00000 -0.00070 -0.00070 -2.76308 D20 1.51626 0.00000 0.00000 -0.00067 -0.00067 1.51558 D21 -1.13620 0.00000 0.00000 -0.00006 -0.00006 -1.13626 D22 1.81398 0.00000 0.00000 -0.00004 -0.00004 1.81394 D23 -1.23848 0.00000 0.00000 -0.00007 -0.00007 -1.23855 D24 1.71170 0.00000 0.00000 -0.00005 -0.00005 1.71166 D25 -2.95050 0.00000 0.00000 -0.00013 -0.00013 -2.95063 D26 -0.00032 0.00000 0.00000 -0.00011 -0.00011 -0.00043 D27 0.61803 0.00000 0.00000 0.00034 0.00034 0.61837 D28 -2.71498 0.00000 0.00000 0.00036 0.00036 -2.71462 D29 -3.12893 0.00000 0.00000 -0.00002 -0.00002 -3.12894 D30 0.82473 0.00000 0.00000 -0.00003 -0.00003 0.82470 D31 -1.12303 0.00000 0.00000 -0.00004 -0.00004 -1.12307 D32 1.11679 0.00000 0.00000 -0.00001 -0.00001 1.11678 D33 -1.21273 0.00000 0.00000 -0.00003 -0.00003 -1.21276 D34 3.12269 0.00000 0.00000 -0.00003 -0.00003 3.12265 D35 -0.99933 0.00000 0.00000 0.00000 0.00000 -0.99933 D36 2.95433 0.00000 0.00000 -0.00002 -0.00002 2.95431 D37 1.00656 0.00000 0.00000 -0.00003 -0.00003 1.00654 D38 0.98588 0.00000 0.00000 -0.00007 -0.00007 0.98582 D39 2.99040 0.00000 0.00000 -0.00006 -0.00006 2.99033 D40 -1.18872 0.00000 0.00000 -0.00013 -0.00013 -1.18885 D41 -0.78706 0.00000 0.00000 0.00003 0.00003 -0.78703 D42 1.21745 0.00000 0.00000 0.00004 0.00004 1.21749 D43 -2.96166 0.00000 0.00000 -0.00003 -0.00003 -2.96170 D44 2.76336 0.00000 0.00000 -0.00028 -0.00028 2.76308 D45 -1.51531 0.00000 0.00000 -0.00027 -0.00027 -1.51558 D46 0.58876 0.00000 0.00000 -0.00034 -0.00034 0.58842 D47 1.13640 0.00000 0.00000 -0.00014 -0.00014 1.13626 D48 -1.81372 0.00000 0.00000 -0.00022 -0.00022 -1.81394 D49 2.95083 0.00000 0.00000 -0.00021 -0.00021 2.95063 D50 0.00071 0.00000 0.00000 -0.00029 -0.00029 0.00043 D51 -0.61848 0.00000 0.00000 0.00011 0.00011 -0.61837 D52 2.71459 0.00000 0.00000 0.00003 0.00003 2.71462 D53 2.29360 0.00000 0.00000 0.00077 0.00077 2.29436 D54 1.22288 0.00001 0.00000 0.00114 0.00114 1.22402 D55 -1.44330 0.00000 0.00000 -0.00028 -0.00028 -1.44357 D56 -2.51401 0.00000 0.00000 0.00009 0.00009 -2.51392 D57 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D58 1.80779 0.00000 0.00000 -0.00014 -0.00014 1.80765 D59 -1.92022 0.00000 0.00000 0.00020 0.00020 -1.92002 D60 -1.80667 0.00000 0.00000 -0.00098 -0.00098 -1.80765 D61 0.00117 0.00000 0.00000 -0.00117 -0.00117 0.00000 D62 2.55634 0.00000 0.00000 -0.00083 -0.00083 2.55551 D63 1.91994 0.00000 0.00000 0.00008 0.00008 1.92002 D64 -2.55540 0.00000 0.00000 -0.00011 -0.00011 -2.55551 D65 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D66 1.89215 0.00000 0.00000 -0.00025 -0.00025 1.89190 D67 -2.77885 0.00000 0.00000 0.00048 0.00048 -2.77837 D68 -0.09613 0.00000 0.00000 -0.00037 -0.00037 -0.09651 D69 -0.39402 0.00000 0.00000 -0.00012 -0.00012 -0.39415 D70 0.44118 0.00000 0.00000 -0.00070 -0.00070 0.44048 D71 -0.90256 0.00000 0.00000 -0.00016 -0.00016 -0.90272 D72 -1.89208 0.00000 0.00000 0.00018 0.00018 -1.89190 D73 0.09650 0.00000 0.00000 0.00001 0.00001 0.09651 D74 2.77809 0.00000 0.00000 0.00029 0.00029 2.77837 D75 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D76 2.18042 0.00000 0.00000 0.00069 0.00069 2.18111 D77 -2.08897 0.00000 0.00000 0.00066 0.00066 -2.08831 D78 -2.18159 0.00000 0.00000 0.00048 0.00048 -2.18111 D79 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D80 2.01316 0.00000 0.00000 0.00062 0.00062 2.01377 D81 2.08783 0.00000 0.00000 0.00047 0.00047 2.08831 D82 -2.01441 0.00000 0.00000 0.00064 0.00064 -2.01377 D83 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D84 0.55547 0.00000 0.00000 0.00017 0.00017 0.55565 D85 -1.64248 0.00000 0.00000 0.00007 0.00007 -1.64241 D86 2.58493 0.00000 0.00000 0.00012 0.00012 2.58504 D87 -0.15243 0.00000 0.00000 -0.00023 -0.00023 -0.15266 D88 -2.17528 0.00000 0.00000 -0.00024 -0.00024 -2.17551 D89 1.88918 0.00000 0.00000 -0.00022 -0.00022 1.88896 D90 0.15229 0.00000 0.00000 0.00037 0.00037 0.15266 D91 2.17514 0.00000 0.00000 0.00037 0.00037 2.17551 D92 -1.88936 0.00000 0.00000 0.00040 0.00040 -1.88896 D93 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D94 2.95172 0.00000 0.00000 -0.00005 -0.00005 2.95167 D95 -2.95152 0.00000 0.00000 -0.00015 -0.00015 -2.95167 D96 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.872620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1425 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3591 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5101 -DE/DX = 0.0 ! ! R5 R(1,20) 1.3883 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1416 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0892 -DE/DX = 0.0 ! ! R8 R(2,9) 1.5101 -DE/DX = 0.0 ! ! R9 R(2,21) 1.3884 -DE/DX = 0.0 ! ! R10 R(3,4) 1.0732 -DE/DX = 0.0 ! ! R11 R(3,5) 1.3994 -DE/DX = 0.0 ! ! R12 R(3,16) 1.4114 -DE/DX = 0.0 ! ! R13 R(4,8) 2.4141 -DE/DX = 0.0 ! ! R14 R(4,13) 2.3282 -DE/DX = 0.0 ! ! R15 R(5,6) 1.0732 -DE/DX = 0.0 ! ! R16 R(5,15) 1.4115 -DE/DX = 0.0 ! ! R17 R(9,10) 1.1057 -DE/DX = 0.0 ! ! R18 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R20 R(12,13) 1.1057 -DE/DX = 0.0 ! ! R21 R(12,14) 1.1113 -DE/DX = 0.0 ! ! R22 R(15,17) 1.453 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4531 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0972 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0979 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4079 -DE/DX = 0.0 ! ! R27 R(20,22) 1.086 -DE/DX = 0.0 ! ! R28 R(21,23) 1.086 -DE/DX = 0.0 ! ! A1 A(3,1,8) 98.1089 -DE/DX = 0.0 ! ! A2 A(3,1,12) 95.2282 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.5199 -DE/DX = 0.0 ! ! A4 A(4,1,12) 85.5547 -DE/DX = 0.0 ! ! A5 A(4,1,20) 124.0116 -DE/DX = 0.0 ! ! A6 A(8,1,12) 115.5095 -DE/DX = 0.0 ! ! A7 A(8,1,20) 120.1254 -DE/DX = 0.0 ! ! A8 A(12,1,20) 120.0144 -DE/DX = 0.0 ! ! A9 A(5,2,7) 98.1068 -DE/DX = 0.0 ! ! A10 A(5,2,9) 95.2525 -DE/DX = 0.0 ! ! A11 A(5,2,21) 97.5384 -DE/DX = 0.0 ! ! A12 A(7,2,9) 115.508 -DE/DX = 0.0 ! ! A13 A(7,2,21) 120.1213 -DE/DX = 0.0 ! ! A14 A(9,2,21) 120.0032 -DE/DX = 0.0 ! ! A15 A(1,3,5) 107.8539 -DE/DX = 0.0 ! ! A16 A(1,3,16) 101.922 -DE/DX = 0.0 ! ! A17 A(4,3,5) 131.767 -DE/DX = 0.0 ! ! A18 A(4,3,16) 111.5844 -DE/DX = 0.0 ! ! A19 A(5,3,16) 109.2209 -DE/DX = 0.0 ! ! A20 A(1,4,13) 55.1219 -DE/DX = 0.0 ! ! A21 A(3,4,8) 83.9656 -DE/DX = 0.0 ! ! A22 A(3,4,13) 101.9555 -DE/DX = 0.0 ! ! A23 A(8,4,13) 63.5945 -DE/DX = 0.0 ! ! A24 A(2,5,3) 107.8696 -DE/DX = 0.0 ! ! A25 A(2,5,6) 87.8462 -DE/DX = 0.0 ! ! A26 A(2,5,15) 101.9273 -DE/DX = 0.0 ! ! A27 A(3,5,6) 131.7497 -DE/DX = 0.0 ! ! A28 A(3,5,15) 109.2133 -DE/DX = 0.0 ! ! A29 A(6,5,15) 111.5721 -DE/DX = 0.0 ! ! A30 A(2,9,10) 111.0923 -DE/DX = 0.0 ! ! A31 A(2,9,11) 107.6446 -DE/DX = 0.0 ! ! A32 A(2,9,12) 112.8095 -DE/DX = 0.0 ! ! A33 A(10,9,11) 105.341 -DE/DX = 0.0 ! ! A34 A(10,9,12) 110.414 -DE/DX = 0.0 ! ! A35 A(11,9,12) 109.2111 -DE/DX = 0.0 ! ! A36 A(1,12,9) 112.8098 -DE/DX = 0.0 ! ! A37 A(1,12,13) 111.0878 -DE/DX = 0.0 ! ! A38 A(1,12,14) 107.6481 -DE/DX = 0.0 ! ! A39 A(9,12,13) 110.4128 -DE/DX = 0.0 ! ! A40 A(9,12,14) 109.2115 -DE/DX = 0.0 ! ! A41 A(13,12,14) 105.3428 -DE/DX = 0.0 ! ! A42 A(4,13,12) 97.2584 -DE/DX = 0.0 ! ! A43 A(5,15,17) 107.1314 -DE/DX = 0.0 ! ! A44 A(3,16,17) 107.1306 -DE/DX = 0.0 ! ! A45 A(15,17,16) 106.499 -DE/DX = 0.0 ! ! A46 A(15,17,18) 108.0661 -DE/DX = 0.0 ! ! A47 A(15,17,19) 108.7153 -DE/DX = 0.0 ! ! A48 A(16,17,18) 108.0657 -DE/DX = 0.0 ! ! A49 A(16,17,19) 108.7118 -DE/DX = 0.0 ! ! A50 A(18,17,19) 116.3556 -DE/DX = 0.0 ! ! A51 A(1,20,21) 118.0456 -DE/DX = 0.0 ! ! A52 A(1,20,22) 120.8879 -DE/DX = 0.0 ! ! A53 A(21,20,22) 120.1457 -DE/DX = 0.0 ! ! A54 A(2,21,20) 118.0415 -DE/DX = 0.0 ! ! A55 A(2,21,23) 120.8888 -DE/DX = 0.0 ! ! A56 A(20,21,23) 120.1483 -DE/DX = 0.0 ! ! D1 D(8,1,3,5) 179.2779 -DE/DX = 0.0 ! ! D2 D(8,1,3,16) 64.3486 -DE/DX = 0.0 ! ! D3 D(12,1,3,5) -63.9871 -DE/DX = 0.0 ! ! D4 D(12,1,3,16) -178.9164 -DE/DX = 0.0 ! ! D5 D(20,1,3,5) 57.2609 -DE/DX = 0.0 ! ! D6 D(20,1,3,16) -57.6684 -DE/DX = 0.0 ! ! D7 D(12,1,4,13) 16.2418 -DE/DX = 0.0 ! ! D8 D(20,1,4,13) 139.8022 -DE/DX = 0.0 ! ! D9 D(3,1,12,9) 68.1255 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -56.4651 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) -171.317 -DE/DX = 0.0 ! ! D12 D(4,1,12,9) 93.4046 -DE/DX = 0.0 ! ! D13 D(4,1,12,13) -31.186 -DE/DX = 0.0 ! ! D14 D(4,1,12,14) -146.038 -DE/DX = 0.0 ! ! D15 D(8,1,12,9) 169.6981 -DE/DX = 0.0 ! ! D16 D(8,1,12,13) 45.1075 -DE/DX = 0.0 ! ! D17 D(8,1,12,14) -69.7445 -DE/DX = 0.0 ! ! D18 D(20,1,12,9) -33.6824 -DE/DX = 0.0 ! ! D19 D(20,1,12,13) -158.273 -DE/DX = 0.0 ! ! D20 D(20,1,12,14) 86.8751 -DE/DX = 0.0 ! ! D21 D(3,1,20,21) -65.0996 -DE/DX = 0.0 ! ! D22 D(3,1,20,22) 103.9333 -DE/DX = 0.0 ! ! D23 D(4,1,20,21) -70.9596 -DE/DX = 0.0 ! ! D24 D(4,1,20,22) 98.0733 -DE/DX = 0.0 ! ! D25 D(8,1,20,21) -169.051 -DE/DX = 0.0 ! ! D26 D(8,1,20,22) -0.0181 -DE/DX = 0.0 ! ! D27 D(12,1,20,21) 35.4104 -DE/DX = 0.0 ! ! D28 D(12,1,20,22) -155.5567 -DE/DX = 0.0 ! ! D29 D(7,2,5,3) -179.2743 -DE/DX = 0.0 ! ! D30 D(7,2,5,6) 47.2537 -DE/DX = 0.0 ! ! D31 D(7,2,5,15) -64.3451 -DE/DX = 0.0 ! ! D32 D(9,2,5,3) 63.9876 -DE/DX = 0.0 ! ! D33 D(9,2,5,6) -69.4844 -DE/DX = 0.0 ! ! D34 D(9,2,5,15) 178.9168 -DE/DX = 0.0 ! ! D35 D(21,2,5,3) -57.2575 -DE/DX = 0.0 ! ! D36 D(21,2,5,6) 169.2705 -DE/DX = 0.0 ! ! D37 D(21,2,5,15) 57.6717 -DE/DX = 0.0 ! ! D38 D(5,2,9,10) 56.4869 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 171.337 -DE/DX = 0.0 ! ! D40 D(5,2,9,12) -68.1085 -DE/DX = 0.0 ! ! D41 D(7,2,9,10) -45.0952 -DE/DX = 0.0 ! ! D42 D(7,2,9,11) 69.7548 -DE/DX = 0.0 ! ! D43 D(7,2,9,12) -169.6907 -DE/DX = 0.0 ! ! D44 D(21,2,9,10) 158.3289 -DE/DX = 0.0 ! ! D45 D(21,2,9,11) -86.821 -DE/DX = 0.0 ! ! D46 D(21,2,9,12) 33.7334 -DE/DX = 0.0 ! ! D47 D(5,2,21,20) 65.111 -DE/DX = 0.0 ! ! D48 D(5,2,21,23) -103.9184 -DE/DX = 0.0 ! ! D49 D(7,2,21,20) 169.0704 -DE/DX = 0.0 ! ! D50 D(7,2,21,23) 0.0409 -DE/DX = 0.0 ! ! D51 D(9,2,21,20) -35.4362 -DE/DX = 0.0 ! ! D52 D(9,2,21,23) 155.5343 -DE/DX = 0.0 ! ! D53 D(5,3,4,8) 131.4134 -DE/DX = 0.0 ! ! D54 D(5,3,4,13) 70.0661 -DE/DX = 0.0 ! ! D55 D(16,3,4,8) -82.6949 -DE/DX = 0.0 ! ! D56 D(16,3,4,13) -144.0422 -DE/DX = 0.0 ! ! D57 D(1,3,5,2) -0.003 -DE/DX = 0.0 ! ! D58 D(1,3,5,6) 103.5786 -DE/DX = 0.0 ! ! D59 D(1,3,5,15) -110.0207 -DE/DX = 0.0 ! ! D60 D(4,3,5,2) -103.5147 -DE/DX = 0.0 ! ! D61 D(4,3,5,6) 0.0668 -DE/DX = 0.0 ! ! D62 D(4,3,5,15) 146.4675 -DE/DX = 0.0 ! ! D63 D(16,3,5,2) 110.0047 -DE/DX = 0.0 ! ! D64 D(16,3,5,6) -146.4138 -DE/DX = 0.0 ! ! D65 D(16,3,5,15) -0.0131 -DE/DX = 0.0 ! ! D66 D(1,3,16,17) 108.412 -DE/DX = 0.0 ! ! D67 D(4,3,16,17) -159.2165 -DE/DX = 0.0 ! ! D68 D(5,3,16,17) -5.508 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) -22.576 -DE/DX = 0.0 ! ! D70 D(3,4,13,12) 25.2779 -DE/DX = 0.0 ! ! D71 D(8,4,13,12) -51.7128 -DE/DX = 0.0 ! ! D72 D(2,5,15,17) -108.4082 -DE/DX = 0.0 ! ! D73 D(3,5,15,17) 5.5289 -DE/DX = 0.0 ! ! D74 D(6,5,15,17) 159.1726 -DE/DX = 0.0 ! ! D75 D(2,9,12,1) -0.0302 -DE/DX = 0.0 ! ! D76 D(2,9,12,13) 124.9287 -DE/DX = 0.0 ! ! D77 D(2,9,12,14) -119.6892 -DE/DX = 0.0 ! ! D78 D(10,9,12,1) -124.9957 -DE/DX = 0.0 ! ! D79 D(10,9,12,13) -0.0368 -DE/DX = 0.0 ! ! D80 D(10,9,12,14) 115.3453 -DE/DX = 0.0 ! ! D81 D(11,9,12,1) 119.624 -DE/DX = 0.0 ! ! D82 D(11,9,12,13) -115.4171 -DE/DX = 0.0 ! ! D83 D(11,9,12,14) -0.035 -DE/DX = 0.0 ! ! D84 D(1,12,13,4) 31.8263 -DE/DX = 0.0 ! ! D85 D(9,12,13,4) -94.1075 -DE/DX = 0.0 ! ! D86 D(14,12,13,4) 148.1054 -DE/DX = 0.0 ! ! D87 D(5,15,17,16) -8.7334 -DE/DX = 0.0 ! ! D88 D(5,15,17,18) -124.6341 -DE/DX = 0.0 ! ! D89 D(5,15,17,19) 108.242 -DE/DX = 0.0 ! ! D90 D(3,16,17,15) 8.7255 -DE/DX = 0.0 ! ! D91 D(3,16,17,18) 124.6265 -DE/DX = 0.0 ! ! D92 D(3,16,17,19) -108.2522 -DE/DX = 0.0 ! ! D93 D(1,20,21,2) 0.0075 -DE/DX = 0.0 ! ! D94 D(1,20,21,23) 169.1213 -DE/DX = 0.0 ! ! D95 D(22,20,21,2) -169.1099 -DE/DX = 0.0 ! ! 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WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:22:34 2017.