Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4808. 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 06-Feb-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60094 0.67073 1.46955 C -0.72393 1.30223 0.09855 C -0.72387 -1.30237 0.09901 C -0.60013 -0.67047 1.46971 H -0.52323 1.30991 2.33441 H -0.52275 -1.30942 2.33475 C 0.42773 0.77902 -0.8029 H 0.40463 1.23291 -1.81123 C 0.42788 -0.77972 -0.80225 H 0.4054 -1.23432 -1.81057 H -0.70707 -2.40846 0.14505 H -0.70685 2.40831 0.1443 C -2.04018 -0.77331 -0.53663 H -2.1554 -1.16499 -1.56103 H -2.90172 -1.15639 0.03838 C -2.04041 0.7732 -0.53604 H -2.15807 1.1658 -1.55988 H -2.90161 1.15537 0.04046 O 1.72289 -1.15203 -0.28313 O 1.7226 1.15214 -0.28385 C 2.32527 0.0006 0.33569 H 3.38843 0.00026 0.06046 H 2.10572 0.00078 1.41265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3412 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5533 estimate D2E/DX2 ! ! R5 R(2,12) 1.1072 estimate D2E/DX2 ! ! R6 R(2,16) 1.5543 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.553 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5546 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.106 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,20) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.1063 estimate D2E/DX2 ! ! R16 R(9,19) 1.444 estimate D2E/DX2 ! ! R17 R(13,14) 1.1028 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 estimate D2E/DX2 ! ! R19 R(13,16) 1.5465 estimate D2E/DX2 ! ! R20 R(16,17) 1.1028 estimate D2E/DX2 ! ! R21 R(16,18) 1.1046 estimate D2E/DX2 ! ! R22 R(19,21) 1.4403 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6542 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.9993 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3464 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9483 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2047 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.246 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4298 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0457 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7143 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9192 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2078 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2938 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4312 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0298 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.7063 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6515 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3517 estimate D2E/DX2 ! ! A18 A(3,4,6) 118.9968 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.047 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6742 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.6662 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2529 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9095 estimate D2E/DX2 ! ! A24 A(9,7,20) 104.9602 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6761 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0593 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.6967 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.2388 estimate D2E/DX2 ! ! A29 A(7,9,19) 104.9554 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.883 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3298 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2452 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8948 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1979 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8258 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2774 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9019 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3801 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2404 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8333 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2618 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1518 estimate D2E/DX2 ! ! A43 A(9,19,21) 108.8569 estimate D2E/DX2 ! ! A44 A(7,20,21) 108.8651 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2672 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2756 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7299 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3147 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7477 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0363 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6416 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2406 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.725 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3139 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7148 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3195 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0632 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.9763 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9852 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0721 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2712 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7445 estimate D2E/DX2 ! ! D13 D(1,2,7,20) -62.1702 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.6108 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4049 estimate D2E/DX2 ! ! D16 D(12,2,7,20) 61.4902 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5839 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.4004 estimate D2E/DX2 ! ! D19 D(16,2,7,20) -177.3151 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.8056 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.3527 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.2892 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.4941 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.053 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.4111 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1422 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3107 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0474 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.7507 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3293 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.3332 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7469 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.6076 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3123 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.8028 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2206 estimate D2E/DX2 ! ! D37 D(4,3,9,19) 62.1253 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4484 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.575 estimate D2E/DX2 ! ! D40 D(11,3,9,19) -61.5203 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3754 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.6012 estimate D2E/DX2 ! ! D43 D(13,3,9,19) 177.3035 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2035 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.4086 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7041 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9224 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3103 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.577 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.4285 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9594 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.0721 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0241 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7803 estimate D2E/DX2 ! ! D55 D(2,7,9,19) -120.1016 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.725 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0312 estimate D2E/DX2 ! ! D58 D(8,7,9,19) 113.1493 estimate D2E/DX2 ! ! D59 D(20,7,9,3) 120.1155 estimate D2E/DX2 ! ! D60 D(20,7,9,10) -113.1283 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0102 estimate D2E/DX2 ! ! D62 D(2,7,20,21) 103.8586 estimate D2E/DX2 ! ! D63 D(8,7,20,21) -135.1782 estimate D2E/DX2 ! ! D64 D(9,7,20,21) -14.9003 estimate D2E/DX2 ! ! D65 D(3,9,19,21) -103.8626 estimate D2E/DX2 ! ! D66 D(7,9,19,21) 14.9118 estimate D2E/DX2 ! ! D67 D(10,9,19,21) 135.1597 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.057 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.3358 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4222 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.1484 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.1303 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.3724 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.5477 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.1736 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0685 estimate D2E/DX2 ! ! D77 D(9,19,21,20) -24.4742 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -139.0205 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 94.118 estimate D2E/DX2 ! ! D80 D(7,20,21,19) 24.4677 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 138.9873 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -94.1127 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600939 0.670732 1.469546 2 6 0 -0.723925 1.302226 0.098553 3 6 0 -0.723869 -1.302369 0.099008 4 6 0 -0.600132 -0.670472 1.469710 5 1 0 -0.523233 1.309914 2.334407 6 1 0 -0.522752 -1.309418 2.334751 7 6 0 0.427734 0.779015 -0.802900 8 1 0 0.404625 1.232906 -1.811226 9 6 0 0.427882 -0.779719 -0.802250 10 1 0 0.405401 -1.234319 -1.810571 11 1 0 -0.707068 -2.408460 0.145053 12 1 0 -0.706848 2.408309 0.144301 13 6 0 -2.040183 -0.773310 -0.536634 14 1 0 -2.155399 -1.164993 -1.561031 15 1 0 -2.901719 -1.156394 0.038375 16 6 0 -2.040407 0.773197 -0.536037 17 1 0 -2.158067 1.165796 -1.559877 18 1 0 -2.901605 1.155373 0.040457 19 8 0 1.722892 -1.152030 -0.283129 20 8 0 1.722601 1.152135 -0.283851 21 6 0 2.325268 0.000601 0.335688 22 1 0 3.388427 0.000264 0.060456 23 1 0 2.105724 0.000781 1.412647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514441 0.000000 3 C 2.405538 2.604595 0.000000 4 C 1.341204 2.405605 1.514407 0.000000 5 H 1.078228 2.244856 3.444022 2.162300 0.000000 6 H 2.162334 3.444087 2.244782 1.078209 2.619332 7 C 2.496779 1.553282 2.543971 2.884836 3.320977 8 H 3.477163 2.219389 3.368993 3.923892 4.248897 9 C 2.885020 2.544131 1.553048 2.496107 3.887133 10 H 3.924424 3.369598 2.219544 3.476962 4.951396 11 H 3.353650 3.711016 1.107176 2.187865 4.318955 12 H 2.187845 1.107160 3.710993 3.353653 2.456980 13 C 2.860321 2.538473 1.554550 2.471789 3.857957 14 H 3.869190 3.300077 2.196333 3.442208 4.895260 15 H 3.268062 3.284999 2.183579 2.753569 4.124516 16 C 2.470816 1.554253 2.538608 2.860348 3.290795 17 H 3.441967 2.196763 3.301615 3.870070 4.225979 18 H 2.751406 2.183399 3.284274 3.266994 3.307982 19 O 3.434315 3.486541 2.480982 2.949709 4.237657 20 O 2.950422 2.480776 3.486601 3.433942 3.453106 21 C 3.208956 3.323859 3.324302 3.208475 3.717948 22 H 4.283702 4.313699 4.313852 4.283046 4.710321 23 H 2.788924 3.380461 3.380894 2.788457 3.078130 6 7 8 9 10 6 H 0.000000 7 C 3.887136 0.000000 8 H 4.951017 1.106016 0.000000 9 C 3.320401 1.558734 2.251496 0.000000 10 H 4.248624 2.251536 2.467225 1.106290 0.000000 11 H 2.456958 3.513743 4.280471 2.199612 2.537845 12 H 4.318965 2.199787 2.537918 3.513843 4.281047 13 C 3.291635 2.927665 3.409776 2.482325 2.795769 14 H 4.226525 3.320618 3.516567 2.719839 2.573863 15 H 3.310022 3.941930 4.479028 3.454675 3.789686 16 C 3.857718 2.482533 2.795643 2.928288 3.411236 17 H 4.895821 2.721944 2.575863 3.323576 3.520620 18 H 4.122854 3.455053 3.790237 3.942109 4.480315 19 O 3.452678 2.382547 3.124232 1.444006 2.018820 20 O 4.237680 1.444061 2.019024 2.382665 3.124268 21 C 3.718013 2.345836 3.133159 2.346034 3.133264 22 H 4.710096 3.180808 3.731712 3.180796 3.731405 23 H 3.078276 2.886165 3.847756 2.886192 3.847818 11 12 13 14 15 11 H 0.000000 12 H 4.816769 0.000000 13 C 2.217117 3.516270 0.000000 14 H 2.560194 4.216034 1.102760 0.000000 15 H 2.528941 4.187575 1.104370 1.764984 0.000000 16 C 3.516336 2.216942 1.546507 2.195545 2.189778 17 H 4.217522 2.560097 2.195690 2.330791 2.915475 18 H 4.186626 2.529346 2.189726 2.916451 2.311768 19 O 2.768874 4.331552 3.790571 4.083423 4.635775 20 O 4.331869 2.768304 4.234357 4.694588 5.178559 21 C 3.877496 3.876521 4.518523 5.003252 5.361756 22 H 4.752072 4.751525 5.515863 5.892457 6.395646 23 H 3.914465 3.913496 4.646231 5.325313 5.319978 16 17 18 19 20 16 C 0.000000 17 H 1.102826 0.000000 18 H 1.104566 1.764660 0.000000 19 O 4.234723 4.697259 5.178300 0.000000 20 O 3.790438 4.085096 4.635565 2.304165 0.000000 21 C 4.518399 5.005111 5.361050 1.440260 1.439815 22 H 5.515929 5.894704 6.395247 2.054225 2.054344 23 H 4.645901 5.326638 5.318772 2.085951 2.085786 21 22 23 21 C 0.000000 22 H 1.098208 0.000000 23 H 1.099109 1.863799 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 0.600939 -0.670732 1.469546 2 6 0 0.723925 -1.302226 0.098553 3 6 0 0.723869 1.302369 0.099008 4 6 0 0.600132 0.670472 1.469710 5 1 0 0.523233 -1.309914 2.334407 6 1 0 0.522752 1.309418 2.334751 7 6 0 -0.427734 -0.779015 -0.802900 8 1 0 -0.404625 -1.232906 -1.811226 9 6 0 -0.427882 0.779719 -0.802250 10 1 0 -0.405401 1.234319 -1.810571 11 1 0 0.707068 2.408460 0.145053 12 1 0 0.706848 -2.408309 0.144301 13 6 0 2.040183 0.773310 -0.536634 14 1 0 2.155399 1.164993 -1.561031 15 1 0 2.901719 1.156394 0.038375 16 6 0 2.040407 -0.773197 -0.536037 17 1 0 2.158067 -1.165796 -1.559877 18 1 0 2.901605 -1.155373 0.040457 19 8 0 -1.722892 1.152030 -0.283129 20 8 0 -1.722601 -1.152135 -0.283851 21 6 0 -2.325268 -0.000601 0.335688 22 1 0 -3.388427 -0.000264 0.060456 23 1 0 -2.105724 -0.000781 1.412647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270664 1.1690529 1.0616213 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135610167755 -1.267499724402 2.777039341405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.135610167755 -1.267499724402 2.777039341405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.135610167755 -1.267499724402 2.777039341405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135610167755 -1.267499724402 2.777039341405 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368019972271 -2.460850449413 0.186238041302 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.368019972271 -2.460850449413 0.186238041302 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.368019972271 -2.460850449413 0.186238041302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368019972271 -2.460850449413 0.186238041302 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.367914368939 2.461120787675 0.187097866692 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.367914368939 2.461120787675 0.187097866692 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.367914368939 2.461120787675 0.187097866692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.367914368939 2.461120787675 0.187097866692 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134085272738 1.267008523998 2.777349256491 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134085272738 1.267008523998 2.777349256491 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134085272738 1.267008523998 2.777349256491 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134085272738 1.267008523998 2.777349256491 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.988767054557 -2.475378646869 4.411389774419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.988767054557 -2.475378646869 4.411389774419 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.987858318871 2.474441484276 4.412039840208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.987858318871 2.474441484276 4.412039840208 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.808300091741 -1.472124851835 -1.517261250367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.808300091741 -1.472124851835 -1.517261250367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.808300091741 -1.472124851835 -1.517261250367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.808300091741 -1.472124851835 -1.517261250367 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.764630449106 -2.329854537980 -3.422721243035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.764630449106 -2.329854537980 -3.422721243035 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.808579638751 1.473455522195 -1.516032928380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.808579638751 1.473455522195 -1.516032928380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.808579638751 1.473455522195 -1.516032928380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.808579638751 1.473455522195 -1.516032928380 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.766096666927 2.332525020294 -3.421483472418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.766096666927 2.332525020294 -3.421483472418 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.336165174173 4.551329857152 0.274110306481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.336165174173 4.551329857152 0.274110306481 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.335749025108 -4.551044398203 0.272689232429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.335749025108 -4.551044398203 0.272689232429 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.855387288865 1.461344057680 -1.014091431868 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.855387288865 1.461344057680 -1.014091431868 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.855387288865 1.461344057680 -1.014091431868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.855387288865 1.461344057680 -1.014091431868 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.073114008275 2.201517648796 -2.949921213217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.073114008275 2.201517648796 -2.949921213217 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.483454415040 2.185267830359 0.072518102077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.483454415040 2.185267830359 0.072518102077 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.855810456100 -1.461130634930 -1.012963265366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.855810456100 -1.461130634930 -1.012963265366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.855810456100 -1.461130634930 -1.012963265366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.855810456100 -1.461130634930 -1.012963265366 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.078155599534 -2.203035234973 -2.947740469260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 4.078155599534 -2.203035234973 -2.947740469260 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.483238789813 -2.183338682674 0.076452511886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.483238789813 -2.183338682674 0.076452511886 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.255793846461 2.177021458502 -0.535036408550 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.255793846461 2.177021458502 -0.535036408550 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.255793846461 2.177021458502 -0.535036408550 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.255793846461 2.177021458502 -0.535036408550 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.255244131959 -2.177219356503 -0.536400790818 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.255244131959 -2.177219356503 -0.536400790818 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.255244131959 -2.177219356503 -0.536400790818 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.255244131959 -2.177219356503 -0.536400790818 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.394119613432 -0.001135412584 0.634358247823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.394119613432 -0.001135412584 0.634358247823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.394119613432 -0.001135412584 0.634358247823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.394119613432 -0.001135412584 0.634358247823 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.403198959116 -0.000498484532 0.114245144817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.403198959116 -0.000498484532 0.114245144817 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.979241579329 -0.001475581944 2.669515814170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.979241579329 -0.001475581944 2.669515814170 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4118452576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580877225 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14341 -19.14336 -10.27062 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18901 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06222 -0.97499 -0.86208 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74086 -0.63568 -0.60868 -0.59302 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49656 -0.49607 -0.47690 Alpha occ. eigenvalues -- -0.46109 -0.43029 -0.42452 -0.41248 -0.39981 Alpha occ. eigenvalues -- -0.38819 -0.38000 -0.37522 -0.34913 -0.34172 Alpha occ. eigenvalues -- -0.31703 -0.30646 -0.30440 -0.26338 -0.25404 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01468 0.07641 0.09035 0.11843 0.12089 Alpha virt. eigenvalues -- 0.13806 0.13861 0.14087 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18109 0.18347 0.19330 0.20300 Alpha virt. eigenvalues -- 0.20975 0.22027 0.22512 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25362 0.28708 0.30582 0.34325 0.40800 Alpha virt. eigenvalues -- 0.41241 0.48273 0.50695 0.52658 0.53344 Alpha virt. eigenvalues -- 0.53515 0.56055 0.56513 0.58072 0.59862 Alpha virt. eigenvalues -- 0.60463 0.61549 0.63638 0.64232 0.65560 Alpha virt. eigenvalues -- 0.68564 0.68664 0.70675 0.73106 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80411 0.81912 0.82139 0.84070 Alpha virt. eigenvalues -- 0.84227 0.85028 0.85275 0.85968 0.86765 Alpha virt. eigenvalues -- 0.88537 0.89111 0.90077 0.91513 0.93342 Alpha virt. eigenvalues -- 0.94733 0.95279 0.97230 0.98345 1.01655 Alpha virt. eigenvalues -- 1.06271 1.10888 1.11573 1.14434 1.17297 Alpha virt. eigenvalues -- 1.19062 1.21377 1.26277 1.28297 1.30358 Alpha virt. eigenvalues -- 1.39416 1.39422 1.47797 1.48990 1.50921 Alpha virt. eigenvalues -- 1.58537 1.62201 1.64348 1.68469 1.70455 Alpha virt. eigenvalues -- 1.70814 1.71077 1.74908 1.75304 1.76024 Alpha virt. eigenvalues -- 1.80418 1.82729 1.83023 1.86332 1.86750 Alpha virt. eigenvalues -- 1.92177 1.95442 1.96245 1.96572 1.98460 Alpha virt. eigenvalues -- 2.02645 2.03326 2.05965 2.06133 2.10103 Alpha virt. eigenvalues -- 2.10350 2.13526 2.20959 2.21996 2.22737 Alpha virt. eigenvalues -- 2.24047 2.27075 2.29017 2.30061 2.36055 Alpha virt. eigenvalues -- 2.39367 2.40475 2.43590 2.43886 2.46791 Alpha virt. eigenvalues -- 2.47790 2.54225 2.59426 2.61433 2.65749 Alpha virt. eigenvalues -- 2.66303 2.69376 2.69583 2.70092 2.74825 Alpha virt. eigenvalues -- 2.77557 2.84219 2.86889 2.89212 2.92717 Alpha virt. eigenvalues -- 2.97425 3.13474 4.00050 4.17362 4.18053 Alpha virt. eigenvalues -- 4.26869 4.30020 4.42956 4.43213 4.56438 Alpha virt. eigenvalues -- 4.56628 4.71914 4.98239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14336 -10.27062 -10.23982 -10.23964 1 1 C 1S 0.00000 -0.00002 -0.00006 -0.00013 0.00020 2 2S -0.00003 -0.00006 -0.00013 -0.00030 0.00056 3 2PX -0.00004 0.00001 0.00006 0.00000 0.00004 4 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 5 2PZ -0.00002 0.00002 0.00002 0.00018 -0.00023 6 3S 0.00004 0.00029 0.00100 0.00009 -0.00294 7 3PX 0.00000 -0.00004 -0.00004 0.00002 0.00005 8 3PY 0.00000 0.00009 -0.00011 0.00054 -0.00223 9 3PZ -0.00010 -0.00017 -0.00052 -0.00043 0.00100 10 4XX 0.00002 -0.00004 -0.00011 -0.00010 0.00016 11 4YY 0.00003 -0.00002 -0.00005 -0.00010 0.00019 12 4ZZ 0.00002 -0.00002 -0.00002 -0.00009 0.00015 13 4XY 0.00002 -0.00001 0.00001 -0.00007 0.00008 14 4XZ 0.00002 0.00001 -0.00001 0.00009 -0.00011 15 4YZ 0.00001 0.00000 0.00003 0.00003 0.00008 16 2 C 1S 0.00002 0.00000 0.00005 0.00140 -0.00125 17 2S 0.00009 0.00001 0.00020 -0.00026 0.00046 18 2PX -0.00007 0.00000 0.00003 0.00006 0.00021 19 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 20 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 21 3S 0.00007 -0.00012 -0.00135 0.00375 -0.00589 22 3PX 0.00039 0.00009 0.00021 -0.00195 0.00266 23 3PY -0.00013 -0.00010 -0.00074 0.00058 -0.00160 24 3PZ -0.00023 -0.00013 -0.00046 -0.00056 0.00017 25 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00011 26 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 27 4ZZ 0.00002 0.00001 0.00004 -0.00026 0.00024 28 4XY 0.00003 0.00001 0.00003 -0.00002 0.00008 29 4XZ -0.00002 0.00001 0.00003 -0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 31 3 C 1S 0.00000 0.00002 0.00005 0.00127 0.00139 32 2S 0.00000 0.00009 0.00020 -0.00021 -0.00048 33 2PX 0.00000 -0.00007 0.00003 0.00008 -0.00020 34 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 35 2PZ -0.00001 0.00002 0.00000 0.00001 -0.00030 36 3S -0.00012 0.00007 -0.00136 0.00311 0.00624 37 3PX 0.00006 0.00039 0.00021 -0.00167 -0.00285 38 3PY 0.00009 0.00013 0.00075 -0.00039 -0.00165 39 3PZ -0.00011 -0.00023 -0.00046 -0.00053 -0.00022 40 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 41 4YY -0.00001 0.00003 0.00002 -0.00011 -0.00021 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 -0.00027 43 4XY -0.00001 -0.00003 -0.00003 0.00001 0.00008 44 4XZ 0.00001 -0.00001 0.00003 -0.00006 -0.00007 45 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 46 4 C 1S -0.00002 0.00000 -0.00006 -0.00011 -0.00021 47 2S -0.00005 -0.00004 -0.00013 -0.00024 -0.00059 48 2PX 0.00001 -0.00004 0.00006 0.00001 -0.00004 49 2PY 0.00002 0.00003 0.00004 0.00007 -0.00006 50 2PZ 0.00002 -0.00002 0.00002 0.00015 0.00025 51 3S 0.00029 0.00006 0.00101 -0.00018 0.00293 52 3PX -0.00004 0.00000 -0.00004 0.00003 -0.00005 53 3PY -0.00010 -0.00001 0.00010 -0.00033 -0.00228 54 3PZ -0.00016 -0.00011 -0.00053 -0.00034 -0.00104 55 4XX -0.00004 0.00002 -0.00011 -0.00008 -0.00017 56 4YY -0.00002 0.00003 -0.00005 -0.00008 -0.00020 57 4ZZ -0.00002 0.00002 -0.00002 -0.00007 -0.00015 58 4XY 0.00001 -0.00002 -0.00001 0.00006 0.00009 59 4XZ 0.00000 0.00002 -0.00001 0.00008 0.00012 60 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 61 5 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 62 2S 0.00007 0.00006 0.00000 0.00030 -0.00061 63 6 H 1S 0.00001 0.00000 0.00001 0.00008 0.00009 64 2S 0.00005 0.00007 0.00000 0.00024 0.00063 65 7 C 1S 0.00000 -0.00001 -0.00021 0.73699 -0.66605 66 2S 0.00016 0.00004 -0.00042 0.03687 -0.03461 67 2PX -0.00031 0.00002 0.00001 -0.00038 0.00023 68 2PY -0.00013 -0.00001 -0.00015 0.00010 0.00003 69 2PZ 0.00012 -0.00002 -0.00003 0.00041 -0.00044 70 3S -0.00189 0.00023 0.00127 -0.01193 0.02500 71 3PX 0.00145 -0.00037 -0.00063 -0.00022 -0.00002 72 3PY 0.00046 0.00009 0.00049 0.00048 0.00487 73 3PZ -0.00032 0.00023 0.00088 -0.00183 0.00461 74 4XX 0.00024 -0.00003 0.00008 -0.00642 0.00553 75 4YY 0.00008 -0.00006 -0.00008 -0.00668 0.00544 76 4ZZ 0.00005 -0.00001 -0.00008 -0.00635 0.00537 77 4XY 0.00010 0.00001 -0.00004 0.00005 0.00001 78 4XZ -0.00008 0.00000 -0.00013 -0.00006 0.00004 79 4YZ -0.00005 -0.00001 0.00001 0.00012 0.00002 80 8 H 1S 0.00011 0.00001 0.00005 -0.00019 -0.00014 81 2S 0.00007 0.00008 0.00024 0.00155 -0.00090 82 9 C 1S -0.00001 0.00000 -0.00021 0.66567 0.73732 83 2S 0.00003 0.00016 -0.00042 0.03317 0.03817 84 2PX 0.00004 -0.00031 0.00001 -0.00036 -0.00027 85 2PY 0.00000 0.00013 0.00015 -0.00010 0.00002 86 2PZ -0.00003 0.00011 -0.00003 0.00036 0.00048 87 3S 0.00037 -0.00187 0.00126 -0.00932 -0.02608 88 3PX -0.00048 0.00142 -0.00063 -0.00022 -0.00001 89 3PY -0.00006 -0.00046 -0.00048 -0.00097 0.00480 90 3PZ 0.00025 -0.00031 0.00088 -0.00135 -0.00477 91 4XX -0.00005 0.00023 0.00008 -0.00583 -0.00615 92 4YY -0.00006 0.00007 -0.00008 -0.00609 -0.00609 93 4ZZ -0.00002 0.00005 -0.00008 -0.00577 -0.00599 94 4XY 0.00000 -0.00010 0.00004 -0.00005 0.00001 95 4XZ 0.00001 -0.00008 -0.00013 -0.00006 -0.00005 96 4YZ 0.00001 0.00005 -0.00001 -0.00012 0.00001 97 10 H 1S 0.00000 0.00011 0.00005 -0.00020 0.00012 98 2S 0.00007 0.00007 0.00024 0.00145 0.00105 99 11 H 1S 0.00000 0.00002 0.00001 -0.00016 -0.00016 100 2S -0.00002 -0.00006 -0.00021 0.00004 0.00002 101 12 H 1S 0.00002 0.00000 0.00001 -0.00018 0.00014 102 2S -0.00006 -0.00002 -0.00021 0.00005 -0.00002 103 13 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 104 2S -0.00001 0.00014 -0.00005 -0.00015 -0.00020 105 2PX 0.00000 -0.00004 -0.00001 0.00010 0.00014 106 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 107 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 108 3S 0.00016 -0.00080 0.00020 0.00044 0.00045 109 3PX -0.00014 0.00048 -0.00024 -0.00037 -0.00085 110 3PY -0.00011 0.00000 -0.00011 0.00006 0.00040 111 3PZ -0.00007 0.00009 -0.00002 -0.00036 -0.00082 112 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 113 4YY 0.00001 0.00005 -0.00002 -0.00005 -0.00009 114 4ZZ 0.00001 0.00006 -0.00001 -0.00005 -0.00008 115 4XY 0.00001 0.00001 0.00001 -0.00002 0.00003 116 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00006 117 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 118 14 H 1S -0.00002 0.00007 -0.00003 -0.00004 -0.00011 119 2S 0.00000 0.00005 0.00000 -0.00034 -0.00051 120 15 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 121 2S 0.00006 -0.00013 0.00009 0.00038 0.00061 122 16 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 123 2S 0.00014 0.00000 -0.00005 -0.00017 0.00018 124 2PX -0.00004 0.00000 -0.00001 0.00011 -0.00013 125 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00005 126 2PZ -0.00002 0.00001 0.00004 0.00008 -0.00002 127 3S -0.00081 0.00010 0.00020 0.00046 -0.00040 128 3PX 0.00049 -0.00011 -0.00024 -0.00044 0.00080 129 3PY -0.00001 0.00011 0.00011 -0.00011 0.00039 130 3PZ 0.00010 -0.00007 -0.00002 -0.00043 0.00078 131 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 132 4YY 0.00005 0.00001 -0.00002 -0.00006 0.00008 133 4ZZ 0.00006 0.00001 -0.00001 -0.00006 0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00004 135 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 136 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 137 17 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 138 2S 0.00005 0.00000 0.00000 -0.00039 0.00047 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 140 2S -0.00013 0.00005 0.00009 0.00044 -0.00057 141 19 O 1S -0.03715 0.99202 -0.00010 -0.00006 -0.00019 142 2S -0.00092 0.02569 -0.00015 -0.00008 -0.00066 143 2PX -0.00001 0.00034 0.00009 -0.00008 -0.00006 144 2PY 0.00005 -0.00078 0.00002 0.00000 0.00002 145 2PZ 0.00001 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00051 0.01312 0.00202 0.00094 0.00554 147 3PX -0.00014 0.00038 -0.00064 0.00052 0.00154 148 3PY -0.00012 -0.00044 -0.00004 0.00037 -0.00061 149 3PZ 0.00001 -0.00010 0.00033 -0.00035 -0.00002 150 4XX 0.00033 -0.00822 -0.00025 -0.00033 -0.00057 151 4YY 0.00026 -0.00827 -0.00053 -0.00001 -0.00049 152 4ZZ 0.00031 -0.00820 -0.00010 -0.00015 -0.00042 153 4XY 0.00001 0.00000 -0.00015 0.00007 0.00009 154 4XZ 0.00003 0.00003 0.00016 0.00018 0.00027 155 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 156 20 O 1S 0.99202 0.03716 -0.00010 -0.00007 0.00018 157 2S 0.02569 0.00101 -0.00015 -0.00015 0.00065 158 2PX 0.00034 0.00001 0.00009 -0.00008 0.00005 159 2PY 0.00079 0.00001 -0.00002 0.00000 0.00002 160 2PZ 0.00012 0.00002 -0.00005 0.00006 0.00001 161 3S 0.01312 0.00047 0.00201 0.00150 -0.00541 162 3PX 0.00039 -0.00011 -0.00064 0.00068 -0.00148 163 3PY 0.00043 0.00015 0.00003 -0.00031 -0.00065 164 3PZ -0.00010 0.00001 0.00033 -0.00035 -0.00001 165 4XX -0.00822 -0.00029 -0.00025 -0.00039 0.00054 166 4YY -0.00826 -0.00036 -0.00052 -0.00006 0.00048 167 4ZZ -0.00820 -0.00030 -0.00010 -0.00019 0.00040 168 4XY 0.00000 -0.00001 0.00015 -0.00008 0.00009 169 4XZ 0.00003 0.00003 0.00016 0.00021 -0.00025 170 4YZ -0.00003 0.00001 -0.00023 0.00001 -0.00009 171 21 C 1S 0.00002 0.00002 0.99308 0.00008 0.00000 172 2S 0.00023 0.00024 0.04861 -0.00070 -0.00004 173 2PX 0.00011 0.00012 0.00070 -0.00006 0.00000 174 2PY -0.00030 0.00028 0.00000 0.00001 -0.00018 175 2PZ -0.00015 -0.00016 -0.00055 -0.00008 0.00000 176 3S -0.00200 -0.00216 -0.01442 0.00286 0.00014 177 3PX -0.00039 -0.00041 -0.00116 0.00176 0.00009 178 3PY 0.00081 -0.00075 0.00000 0.00000 -0.00002 179 3PZ 0.00054 0.00058 0.00023 -0.00023 -0.00001 180 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 181 4YY 0.00028 0.00030 -0.00876 -0.00007 0.00000 182 4ZZ 0.00009 0.00009 -0.00873 -0.00012 -0.00001 183 4XY -0.00010 0.00010 0.00000 0.00000 -0.00001 184 4XZ -0.00006 -0.00007 0.00003 -0.00019 -0.00001 185 4YZ 0.00013 -0.00012 0.00000 0.00000 -0.00002 186 22 H 1S 0.00012 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-0.00014 16 2 C 1S 0.75359 0.64702 -0.01216 -0.01221 -0.00837 17 2S 0.04052 0.03253 -0.00073 -0.00074 -0.00038 18 2PX 0.00011 0.00000 -0.00008 0.00011 0.00003 19 2PY 0.00085 0.00016 -0.00002 0.00002 0.00002 20 2PZ -0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S -0.03120 -0.01250 0.00255 0.00356 0.00123 22 3PX 0.00066 0.00024 0.00119 0.00119 -0.00033 23 3PY -0.00991 -0.00056 0.00001 0.00031 0.00000 24 3PZ 0.00006 -0.00001 -0.00064 -0.00059 0.00120 25 4XX -0.00628 -0.00585 -0.00010 -0.00008 -0.00001 26 4YY -0.00599 -0.00558 0.00005 -0.00003 0.00010 27 4ZZ -0.00616 -0.00580 -0.00005 -0.00003 -0.00014 28 4XY 0.00006 0.00002 -0.00004 -0.00004 -0.00002 29 4XZ -0.00001 0.00000 0.00006 0.00008 0.00000 30 4YZ -0.00005 -0.00001 0.00001 0.00001 -0.00003 31 3 C 1S -0.64756 0.75313 -0.01240 0.01195 -0.00833 32 2S -0.03516 0.03826 -0.00074 0.00072 -0.00038 33 2PX -0.00010 0.00002 -0.00008 -0.00011 0.00003 34 2PY 0.00081 -0.00029 0.00002 0.00002 -0.00002 35 2PZ 0.00004 0.00002 0.00001 0.00014 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0.29528 110 3PY 0.27087 111 3PZ 0.32292 112 4XX 0.00115 113 4YY -0.00241 114 4ZZ 0.00519 115 4XY 0.00706 116 4XZ 0.00729 117 4YZ 0.00693 118 14 H 1S 0.52933 119 2S 0.33566 120 15 H 1S 0.52802 121 2S 0.32794 122 16 C 1S 1.99223 123 2S 0.67954 124 2PX 0.69434 125 2PY 0.68502 126 2PZ 0.71116 127 3S 0.59789 128 3PX 0.29519 129 3PY 0.27087 130 3PZ 0.32306 131 4XX 0.00115 132 4YY -0.00241 133 4ZZ 0.00517 134 4XY 0.00706 135 4XZ 0.00732 136 4YZ 0.00693 137 17 H 1S 0.52930 138 2S 0.33572 139 18 H 1S 0.52796 140 2S 0.32804 141 19 O 1S 1.99239 142 2S 0.89558 143 2PX 0.87870 144 2PY 0.95686 145 2PZ 1.06405 146 3S 1.03013 147 3PX 0.48984 148 3PY 0.57319 149 3PZ 0.63225 150 4XX 0.00532 151 4YY -0.00317 152 4ZZ -0.01073 153 4XY 0.00715 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89556 158 2PX 0.87878 159 2PY 0.95707 160 2PZ 1.06394 161 3S 1.02998 162 3PX 0.48979 163 3PY 0.57322 164 3PZ 0.63206 165 4XX 0.00533 166 4YY -0.00319 167 4ZZ -0.01071 168 4XY 0.00716 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71788 174 2PY 0.52609 175 2PZ 0.72045 176 3S 0.46077 177 3PX 0.23986 178 3PY 0.11455 179 3PZ 0.23537 180 4XX 0.01270 181 4YY 0.00213 182 4ZZ 0.01379 183 4XY 0.01651 184 4XZ 0.00731 185 4YZ 0.01948 186 22 H 1S 0.53924 187 2S 0.31520 188 23 H 1S 0.53948 189 2S 0.32553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947744 0.358562 -0.042513 0.660114 0.369096 -0.046788 2 C 0.358562 5.078250 0.006080 -0.042530 -0.044145 0.005176 3 C -0.042513 0.006080 5.078347 0.358577 0.005174 -0.044150 4 C 0.660114 -0.042530 0.358577 4.947552 -0.046769 0.369115 5 H 0.369096 -0.044145 0.005174 -0.046769 0.589142 -0.006061 6 H -0.046788 0.005176 -0.044150 0.369115 -0.006061 0.589167 7 C -0.026545 0.340660 -0.047143 -0.027343 0.002317 0.000099 8 H 0.005469 -0.057021 0.002814 0.000678 -0.000168 0.000017 9 C -0.027376 -0.047045 0.340534 -0.026545 0.000099 0.002323 10 H 0.000678 0.002811 -0.057030 0.005473 0.000017 -0.000168 11 H 0.005954 0.000118 0.369017 -0.036222 -0.000128 -0.005903 12 H -0.036220 0.369026 0.000119 0.005950 -0.005899 -0.000128 13 C -0.031494 -0.043334 0.324396 -0.031782 -0.000073 0.003126 14 H 0.000990 0.001154 -0.035496 0.005332 0.000019 -0.000189 15 H 0.002180 0.001594 -0.025600 -0.004814 -0.000019 0.000595 16 C -0.031787 0.324241 -0.043280 -0.031513 0.003131 -0.000076 17 H 0.005335 -0.035417 0.001170 0.000991 -0.000190 0.000019 18 H -0.004847 -0.025626 0.001575 0.002187 0.000599 -0.000019 19 O -0.001084 0.000026 -0.050805 0.005853 -0.000030 0.000197 20 O 0.005845 -0.050809 0.000029 -0.001084 0.000197 -0.000030 21 C -0.000461 -0.000446 -0.000447 -0.000461 -0.000157 -0.000157 22 H 0.000436 -0.000393 -0.000392 0.000436 -0.000003 -0.000003 23 H 0.001989 0.002881 0.002882 0.001992 0.000419 0.000418 7 8 9 10 11 12 1 C -0.026545 0.005469 -0.027376 0.000678 0.005954 -0.036220 2 C 0.340660 -0.057021 -0.047045 0.002811 0.000118 0.369026 3 C -0.047143 0.002814 0.340534 -0.057030 0.369017 0.000119 4 C -0.027343 0.000678 -0.026545 0.005473 -0.036222 0.005950 5 H 0.002317 -0.000168 0.000099 0.000017 -0.000128 -0.005899 6 H 0.000099 0.000017 0.002323 -0.000168 -0.005903 -0.000128 7 C 4.900754 0.365954 0.324417 -0.032258 0.005014 -0.035641 8 H 0.365954 0.615716 -0.032255 -0.004914 -0.000145 -0.003869 9 C 0.324417 -0.032255 4.900759 0.365943 -0.035643 0.005009 10 H -0.032258 -0.004914 0.365943 0.615864 -0.003874 -0.000145 11 H 0.005014 -0.000145 -0.035643 -0.003874 0.605040 0.000002 12 H -0.035641 -0.003869 0.005009 -0.000145 0.000002 0.605002 13 C -0.015257 0.000280 -0.036199 0.000314 -0.035486 0.005145 14 H 0.001412 -0.000352 -0.004653 0.005109 -0.001904 -0.000145 15 H 0.000211 0.000020 0.003853 -0.000217 -0.002452 -0.000131 16 C -0.036206 0.000340 -0.015253 0.000282 0.005142 -0.035479 17 H -0.004648 0.005087 0.001404 -0.000350 -0.000145 -0.001917 18 H 0.003857 -0.000217 0.000211 0.000020 -0.000131 -0.002444 19 O -0.036136 0.002224 0.239144 -0.043000 0.000563 -0.000059 20 O 0.239153 -0.042961 -0.036116 0.002222 -0.000059 0.000563 21 C -0.054761 0.006336 -0.054753 0.006340 -0.000357 -0.000358 22 H 0.003505 0.000138 0.003504 0.000138 -0.000002 -0.000002 23 H 0.000767 -0.000474 0.000765 -0.000474 0.000106 0.000106 13 14 15 16 17 18 1 C -0.031494 0.000990 0.002180 -0.031787 0.005335 -0.004847 2 C -0.043334 0.001154 0.001594 0.324241 -0.035417 -0.025626 3 C 0.324396 -0.035496 -0.025600 -0.043280 0.001170 0.001575 4 C -0.031782 0.005332 -0.004814 -0.031513 0.000991 0.002187 5 H -0.000073 0.000019 -0.000019 0.003131 -0.000190 0.000599 6 H 0.003126 -0.000189 0.000595 -0.000076 0.000019 -0.000019 7 C -0.015257 0.001412 0.000211 -0.036206 -0.004648 0.003857 8 H 0.000280 -0.000352 0.000020 0.000340 0.005087 -0.000217 9 C -0.036199 -0.004653 0.003853 -0.015253 0.001404 0.000211 10 H 0.000314 0.005109 -0.000217 0.000282 -0.000350 0.000020 11 H -0.035486 -0.001904 -0.002452 0.005142 -0.000145 -0.000131 12 H 0.005145 -0.000145 -0.000131 -0.035479 -0.001917 -0.002444 13 C 5.119463 0.360658 0.365789 0.350642 -0.033258 -0.031507 14 H 0.360658 0.608052 -0.037323 -0.033270 -0.008950 0.004495 15 H 0.365789 -0.037323 0.590249 -0.031497 0.004488 -0.010915 16 C 0.350642 -0.033270 -0.031497 5.119696 0.360609 0.365765 17 H -0.033258 -0.008950 0.004488 0.360609 0.608115 -0.037373 18 H -0.031507 0.004495 -0.010915 0.365765 -0.037373 0.590436 19 O 0.002983 0.000057 -0.000063 0.000216 0.000001 0.000001 20 O 0.000216 0.000001 0.000001 0.002986 0.000057 -0.000063 21 C -0.000067 -0.000004 0.000002 -0.000066 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000110 -0.000003 0.000002 19 20 21 22 23 1 C -0.001084 0.005845 -0.000461 0.000436 0.001989 2 C 0.000026 -0.050809 -0.000446 -0.000393 0.002881 3 C -0.050805 0.000029 -0.000447 -0.000392 0.002882 4 C 0.005853 -0.001084 -0.000461 0.000436 0.001992 5 H -0.000030 0.000197 -0.000157 -0.000003 0.000419 6 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 7 C -0.036136 0.239153 -0.054761 0.003505 0.000767 8 H 0.002224 -0.042961 0.006336 0.000138 -0.000474 9 C 0.239144 -0.036116 -0.054753 0.003504 0.000765 10 H -0.043000 0.002222 0.006340 0.000138 -0.000474 11 H 0.000563 -0.000059 -0.000357 -0.000002 0.000106 12 H -0.000059 0.000563 -0.000358 -0.000002 0.000106 13 C 0.002983 0.000216 -0.000067 0.000013 -0.000109 14 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 15 H -0.000063 0.000001 0.000002 0.000000 0.000002 16 C 0.000216 0.002986 -0.000066 0.000013 -0.000110 17 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 18 H 0.000001 -0.000063 0.000002 0.000000 0.000002 19 O 8.276535 -0.048561 0.254488 -0.033354 -0.049093 20 O -0.048561 8.276179 0.254636 -0.033364 -0.049120 21 C 0.254488 0.254636 4.665216 0.363680 0.353316 22 H -0.033354 -0.033364 0.363680 0.608081 -0.057988 23 H -0.049093 -0.049120 0.353316 -0.057988 0.656734 Mulliken charges: 1 1 C -0.115277 2 C -0.143815 3 C -0.143858 4 C -0.115189 5 H 0.133432 6 H 0.133420 7 C 0.127820 8 H 0.137305 9 C 0.127871 10 H 0.137219 11 H 0.131498 12 H 0.131514 13 C -0.274461 14 H 0.135010 15 H 0.144046 16 C -0.274525 17 H 0.134980 18 H 0.143992 19 O -0.520102 20 O -0.519917 21 C 0.208485 22 H 0.145557 23 H 0.134996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018155 2 C -0.012301 3 C -0.012361 4 C 0.018231 7 C 0.265125 9 C 0.265090 13 C 0.004596 16 C 0.004447 19 O -0.520102 20 O -0.519917 21 C 0.489038 Electronic spatial extent (au): = 1341.5012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7079 Y= -0.0009 Z= 0.1990 Tot= 1.7195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1517 YY= -66.7147 ZZ= -61.9977 XY= 0.0036 XZ= -2.0736 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1970 YY= -1.7600 ZZ= 2.9570 XY= 0.0036 XZ= -2.0736 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7837 YYY= 0.0001 ZZZ= -1.9874 XYY= 6.9875 XXY= -0.0062 XXZ= 3.6104 XZZ= -5.4030 YZZ= -0.0019 YYZ= 1.8708 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7293 YYYY= -449.8608 ZZZZ= -349.8703 XXXY= 0.0330 XXXZ= -5.3671 YYYX= 0.0056 YYYZ= 0.0026 ZZZX= 2.1571 ZZZY= 0.0098 XXYY= -251.4074 XXZZ= -221.3187 YYZZ= -127.8321 XXYZ= 0.0015 YYXZ= 1.2587 ZZXY= -0.0053 N-N= 6.734118452576D+02 E-N=-2.512042352861D+03 KE= 4.958022283197D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143413 29.026918 2 O -19.143359 29.026913 3 O -10.270616 15.889603 4 O -10.239824 15.887638 5 O -10.239643 15.895872 6 O -10.194628 15.894895 7 O -10.194600 15.886165 8 O -10.189205 15.882904 9 O -10.189014 15.889558 10 O -10.184169 15.875327 11 O -10.183333 15.888556 12 O -1.062223 2.255685 13 O -0.974990 2.721608 14 O -0.862077 1.367336 15 O -0.749320 1.503046 16 O -0.749019 1.588001 17 O -0.740855 1.500633 18 O -0.635678 1.702890 19 O -0.608683 1.633222 20 O -0.593023 1.371625 21 O -0.591988 1.505022 22 O -0.525705 0.966474 23 O -0.496561 1.162586 24 O -0.496070 1.535500 25 O -0.476898 1.404364 26 O -0.461091 1.153916 27 O -0.430294 1.516129 28 O -0.424517 1.176109 29 O -0.412479 1.269367 30 O -0.399814 1.305461 31 O -0.388191 1.491690 32 O -0.380002 1.268860 33 O -0.375224 1.496096 34 O -0.349131 1.575523 35 O -0.341720 1.545541 36 O -0.317030 2.237002 37 O -0.306459 1.454437 38 O -0.304400 1.567430 39 O -0.263381 1.625740 40 O -0.254036 2.189794 41 O -0.232324 1.765680 42 V 0.014676 1.386232 43 V 0.076406 0.914691 44 V 0.090352 1.350303 45 V 0.118426 0.915308 46 V 0.120888 1.818486 47 V 0.138056 1.113055 48 V 0.138608 1.071664 49 V 0.140873 1.174071 50 V 0.159242 1.440439 51 V 0.160332 1.268441 52 V 0.164318 1.640898 53 V 0.181095 1.309560 54 V 0.183471 1.196037 55 V 0.193299 1.293587 56 V 0.202996 1.866343 57 V 0.209750 1.604146 58 V 0.220267 1.615463 59 V 0.225116 1.275621 60 V 0.232683 2.130653 61 V 0.239141 1.404747 62 V 0.253625 1.723540 63 V 0.287076 2.020359 64 V 0.305819 2.088241 65 V 0.343250 1.933099 66 V 0.407999 2.417323 67 V 0.412411 1.910818 68 V 0.482735 1.607508 69 V 0.506946 2.122055 70 V 0.526578 1.947190 71 V 0.533437 1.863188 72 V 0.535150 2.535238 73 V 0.560547 2.157690 74 V 0.565126 2.150195 75 V 0.580720 1.931262 76 V 0.598619 2.466649 77 V 0.604625 2.211877 78 V 0.615493 2.524987 79 V 0.636382 2.138174 80 V 0.642321 2.752031 81 V 0.655605 2.567484 82 V 0.685642 2.595674 83 V 0.686642 2.198345 84 V 0.706748 2.310105 85 V 0.731063 2.093361 86 V 0.748715 2.239125 87 V 0.792498 2.422833 88 V 0.804112 2.459110 89 V 0.819122 2.390531 90 V 0.821393 2.792793 91 V 0.840702 2.597048 92 V 0.842268 2.616720 93 V 0.850281 2.701767 94 V 0.852750 2.619008 95 V 0.859678 2.396429 96 V 0.867652 2.727199 97 V 0.885370 2.436174 98 V 0.891105 2.855944 99 V 0.900767 2.620174 100 V 0.915133 2.574151 101 V 0.933417 2.636912 102 V 0.947327 2.710296 103 V 0.952788 2.742677 104 V 0.972300 2.645579 105 V 0.983446 2.473217 106 V 1.016554 2.588697 107 V 1.062709 2.431534 108 V 1.108880 2.953314 109 V 1.115728 2.582227 110 V 1.144341 2.617960 111 V 1.172966 2.461388 112 V 1.190621 2.699675 113 V 1.213769 2.298734 114 V 1.262766 2.375948 115 V 1.282967 2.652912 116 V 1.303575 2.449398 117 V 1.394163 2.905565 118 V 1.394223 2.936099 119 V 1.477968 2.625246 120 V 1.489898 2.640470 121 V 1.509215 2.693609 122 V 1.585369 2.838625 123 V 1.622009 2.816992 124 V 1.643483 2.805915 125 V 1.684686 2.915323 126 V 1.704546 2.920965 127 V 1.708141 3.022887 128 V 1.710769 3.001443 129 V 1.749076 3.081421 130 V 1.753042 3.012986 131 V 1.760237 3.011615 132 V 1.804184 3.120114 133 V 1.827290 3.128854 134 V 1.830234 3.007306 135 V 1.863318 3.133924 136 V 1.867497 3.528971 137 V 1.921767 3.402950 138 V 1.954424 3.383239 139 V 1.962452 3.271114 140 V 1.965720 3.691007 141 V 1.984601 3.642576 142 V 2.026446 3.627209 143 V 2.033261 3.577683 144 V 2.059647 3.697034 145 V 2.061332 3.435489 146 V 2.101028 3.471489 147 V 2.103499 3.448479 148 V 2.135262 3.676464 149 V 2.209594 3.850257 150 V 2.219963 3.608161 151 V 2.227375 3.693480 152 V 2.240475 3.930397 153 V 2.270754 3.666209 154 V 2.290174 3.603434 155 V 2.300608 3.686276 156 V 2.360546 3.795134 157 V 2.393669 3.832552 158 V 2.404750 3.767403 159 V 2.435898 3.868666 160 V 2.438863 3.879001 161 V 2.467912 3.905331 162 V 2.477902 3.933110 163 V 2.542253 4.019892 164 V 2.594262 4.088079 165 V 2.614335 4.249605 166 V 2.657490 4.208961 167 V 2.663031 4.129051 168 V 2.693759 4.168653 169 V 2.695827 4.199931 170 V 2.700922 4.188739 171 V 2.748251 4.372194 172 V 2.775574 4.305500 173 V 2.842192 4.448830 174 V 2.868889 4.656773 175 V 2.892119 4.605489 176 V 2.927174 4.640451 177 V 2.974249 4.520381 178 V 3.134739 5.056512 179 V 4.000500 10.710729 180 V 4.173622 10.585796 181 V 4.180533 10.210218 182 V 4.268690 10.215531 183 V 4.300199 10.339938 184 V 4.429563 10.541426 185 V 4.432134 10.746539 186 V 4.564381 10.571558 187 V 4.566280 10.657333 188 V 4.719144 11.136778 189 V 4.982386 11.915025 Total kinetic energy from orbitals= 4.958022283197D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597058 -0.002824196 -0.006771104 2 6 -0.001121853 0.001595281 -0.004260770 3 6 -0.001112719 -0.001620105 -0.004266476 4 6 0.000276857 0.002825371 -0.006764849 5 1 0.000515366 -0.000168792 0.007318738 6 1 0.000547122 0.000172324 0.007331169 7 6 0.013383798 0.006316537 0.003768423 8 1 -0.006629800 -0.005493306 0.005085990 9 6 0.013510106 -0.006322203 0.003446577 10 1 -0.006680019 0.005558734 0.005213804 11 1 0.000216215 0.008772565 -0.001330239 12 1 0.000212704 -0.008764794 -0.001333323 13 6 -0.008588651 -0.008357780 -0.000736500 14 1 0.001626259 0.000830002 0.002924459 15 1 0.005048171 0.001261793 -0.003069310 16 6 -0.008905116 0.008398675 -0.000775701 17 1 0.001713556 -0.000865695 0.002931053 18 1 0.005141901 -0.001293026 -0.003096595 19 8 0.002109924 0.012130536 0.005515546 20 8 0.002083847 -0.012017030 0.005395321 21 6 -0.020150921 -0.000178935 -0.023204539 22 1 -0.001540558 0.000034925 0.008225793 23 1 0.007746750 0.000009118 -0.001547468 ------------------------------------------------------------------- Cartesian Forces: Max 0.023204539 RMS 0.006502520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014112999 RMS 0.002964537 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01903 0.01917 0.02697 0.03166 0.03627 Eigenvalues --- 0.03986 0.04480 0.04519 0.04909 0.04914 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08368 Eigenvalues --- 0.08524 0.08781 0.09458 0.10154 0.10225 Eigenvalues --- 0.11378 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24182 Eigenvalues --- 0.25535 0.25754 0.27106 0.27432 0.28069 Eigenvalues --- 0.30082 0.32901 0.32903 0.32996 0.33025 Eigenvalues --- 0.33182 0.33203 0.33371 0.33379 0.33781 Eigenvalues --- 0.33881 0.35835 0.36032 0.36209 0.36212 Eigenvalues --- 0.38991 0.39096 0.50987 RFO step: Lambda=-7.61770572D-03 EMin= 3.63931386D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03205568 RMS(Int)= 0.00079931 Iteration 2 RMS(Cart)= 0.00077126 RMS(Int)= 0.00031436 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00008 0.00000 -0.00164 -0.00178 2.86010 R2 2.53451 -0.00458 0.00000 -0.00974 -0.01007 2.52444 R3 2.03756 0.00581 0.00000 0.01571 0.01571 2.05326 R4 2.93528 -0.00283 0.00000 -0.01028 -0.01016 2.92511 R5 2.09223 -0.00881 0.00000 -0.02616 -0.02616 2.06607 R6 2.93711 0.00096 0.00000 0.00493 0.00493 2.94204 R7 2.86181 -0.00008 0.00000 -0.00160 -0.00173 2.86008 R8 2.93484 -0.00276 0.00000 -0.00990 -0.00978 2.92505 R9 2.09226 -0.00882 0.00000 -0.02619 -0.02619 2.06607 R10 2.93767 0.00089 0.00000 0.00451 0.00450 2.94217 R11 2.03752 0.00582 0.00000 0.01574 0.01574 2.05326 R12 2.09007 -0.00675 0.00000 -0.01999 -0.01999 2.07008 R13 2.94558 -0.00408 0.00000 -0.01631 -0.01613 2.92945 R14 2.72888 -0.00607 0.00000 -0.01544 -0.01549 2.71339 R15 2.09059 -0.00690 0.00000 -0.02044 -0.02044 2.07014 R16 2.72878 -0.00604 0.00000 -0.01537 -0.01542 2.71336 R17 2.08391 -0.00318 0.00000 -0.00932 -0.00932 2.07460 R18 2.08696 -0.00597 0.00000 -0.01759 -0.01759 2.06937 R19 2.92247 0.00295 0.00000 0.01434 0.01432 2.93680 R20 2.08404 -0.00321 0.00000 -0.00941 -0.00941 2.07463 R21 2.08733 -0.00607 0.00000 -0.01789 -0.01789 2.06944 R22 2.72170 -0.01411 0.00000 -0.03442 -0.03428 2.68742 R23 2.72086 -0.01397 0.00000 -0.03401 -0.03387 2.68698 R24 2.07531 -0.00355 0.00000 -0.01026 -0.01026 2.06506 R25 2.07701 -0.00306 0.00000 -0.00887 -0.00887 2.06815 A1 2.00109 -0.00011 0.00000 -0.00594 -0.00591 1.99518 A2 2.07693 0.00462 0.00000 0.03023 0.03021 2.10714 A3 2.20516 -0.00452 0.00000 -0.02428 -0.02430 2.18086 A4 1.90151 -0.00118 0.00000 0.00080 0.00087 1.90237 A5 1.95834 0.00057 0.00000 0.00307 0.00297 1.96131 A6 1.87180 0.00146 0.00000 0.01407 0.01407 1.88587 A7 1.92736 -0.00052 0.00000 -0.01265 -0.01272 1.91464 A8 1.85085 0.00143 0.00000 0.00660 0.00649 1.85734 A9 1.94978 -0.00168 0.00000 -0.01082 -0.01080 1.93898 A10 1.90100 -0.00117 0.00000 0.00130 0.00137 1.90237 A11 1.95840 0.00057 0.00000 0.00303 0.00294 1.96133 A12 1.87263 0.00145 0.00000 0.01354 0.01354 1.88617 A13 1.92739 -0.00051 0.00000 -0.01254 -0.01262 1.91477 A14 1.85057 0.00142 0.00000 0.00659 0.00647 1.85704 A15 1.94964 -0.00169 0.00000 -0.01086 -0.01084 1.93880 A16 2.00105 -0.00011 0.00000 -0.00591 -0.00587 1.99517 A17 2.20525 -0.00453 0.00000 -0.02437 -0.02438 2.18087 A18 2.07689 0.00463 0.00000 0.03027 0.03025 2.10714 A19 1.95559 -0.00293 0.00000 -0.03970 -0.04113 1.91446 A20 1.91418 0.00015 0.00000 -0.00334 -0.00345 1.91072 A21 1.94894 0.00293 0.00000 0.03675 0.03665 1.98559 A22 1.99409 -0.00024 0.00000 -0.02962 -0.03092 1.96317 A23 1.81356 0.00194 0.00000 0.04116 0.04194 1.85551 A24 1.83190 -0.00148 0.00000 0.00235 0.00210 1.83400 A25 1.91421 0.00012 0.00000 -0.00347 -0.00357 1.91064 A26 1.95580 -0.00293 0.00000 -0.03987 -0.04131 1.91449 A27 1.94948 0.00291 0.00000 0.03645 0.03635 1.98582 A28 1.99384 -0.00022 0.00000 -0.02954 -0.03086 1.96298 A29 1.83182 -0.00146 0.00000 0.00246 0.00222 1.83404 A30 1.81310 0.00196 0.00000 0.04158 0.04237 1.85547 A31 1.92562 -0.00037 0.00000 -0.01038 -0.01042 1.91520 A32 1.90669 0.00020 0.00000 0.00157 0.00162 1.90831 A33 1.91803 -0.00156 0.00000 -0.01069 -0.01071 1.90732 A34 1.85350 -0.00006 0.00000 0.00497 0.00493 1.85843 A35 1.93427 0.00066 0.00000 0.00221 0.00210 1.93637 A36 1.92470 0.00120 0.00000 0.01297 0.01292 1.93762 A37 1.91815 -0.00161 0.00000 -0.01084 -0.01085 1.90730 A38 1.92650 -0.00037 0.00000 -0.01072 -0.01076 1.91573 A39 1.90660 0.00020 0.00000 0.00151 0.00156 1.90817 A40 1.93441 0.00068 0.00000 0.00209 0.00196 1.93637 A41 1.92443 0.00122 0.00000 0.01314 0.01308 1.93751 A42 1.85270 -0.00004 0.00000 0.00551 0.00546 1.85816 A43 1.89991 -0.00072 0.00000 -0.01055 -0.01032 1.88960 A44 1.90005 -0.00073 0.00000 -0.01059 -0.01036 1.88969 A45 1.85471 0.00459 0.00000 0.02645 0.02612 1.88083 A46 1.87231 0.00104 0.00000 0.01730 0.01663 1.88895 A47 1.91515 0.00088 0.00000 0.00918 0.00890 1.92404 A48 1.87300 0.00100 0.00000 0.01686 0.01619 1.88919 A49 1.91546 0.00086 0.00000 0.00903 0.00874 1.92420 A50 2.02522 -0.00736 0.00000 -0.07065 -0.07063 1.95459 D1 -0.98858 -0.00083 0.00000 -0.00894 -0.00897 -0.99755 D2 -3.12834 0.00027 0.00000 0.00452 0.00459 -3.12375 D3 1.00749 0.00100 0.00000 0.00644 0.00649 1.01398 D4 2.15223 -0.00088 0.00000 -0.00598 -0.00600 2.14624 D5 0.01248 0.00023 0.00000 0.00748 0.00756 0.02004 D6 -2.13488 0.00096 0.00000 0.00940 0.00946 -2.12542 D7 -0.00110 0.00004 0.00000 0.00141 0.00140 0.00030 D8 -3.14118 -0.00007 0.00000 0.00230 0.00224 -3.13894 D9 3.14133 0.00008 0.00000 -0.00183 -0.00174 3.13959 D10 0.00126 -0.00003 0.00000 -0.00094 -0.00091 0.00035 D11 -3.11142 -0.00159 0.00000 -0.06311 -0.06246 3.10930 D12 0.93802 0.00086 0.00000 0.00936 0.00932 0.94733 D13 -1.08508 0.00086 0.00000 -0.01317 -0.01331 -1.09838 D14 -0.95314 -0.00201 0.00000 -0.06707 -0.06650 -1.01964 D15 3.09630 0.00044 0.00000 0.00539 0.00528 3.10158 D16 1.07321 0.00044 0.00000 -0.01714 -0.01735 1.05586 D17 1.16211 -0.00345 0.00000 -0.08321 -0.08267 1.07944 D18 -1.07164 -0.00100 0.00000 -0.01074 -0.01089 -1.08253 D19 -3.09473 -0.00101 0.00000 -0.03327 -0.03351 -3.12825 D20 -0.95654 -0.00018 0.00000 -0.00486 -0.00491 -0.96145 D21 -3.09539 0.00031 0.00000 0.00694 0.00676 -3.08863 D22 1.15697 0.00045 0.00000 0.00553 0.00541 1.16237 D23 1.07327 -0.00014 0.00000 0.00595 0.00618 1.07945 D24 -1.06558 0.00034 0.00000 0.01775 0.01785 -1.04773 D25 -3.09641 0.00048 0.00000 0.01634 0.01649 -3.07992 D26 -3.10917 -0.00083 0.00000 -0.01141 -0.01128 -3.12045 D27 1.03517 -0.00034 0.00000 0.00039 0.00039 1.03556 D28 -0.99567 -0.00020 0.00000 -0.00102 -0.00097 -0.99663 D29 0.99049 0.00077 0.00000 0.00680 0.00682 0.99731 D30 -2.15250 0.00087 0.00000 0.00593 0.00598 -2.14652 D31 3.12995 -0.00031 0.00000 -0.00619 -0.00627 3.12369 D32 -0.01304 -0.00021 0.00000 -0.00706 -0.00711 -0.02015 D33 -1.00544 -0.00106 0.00000 -0.00854 -0.00860 -1.01404 D34 2.13475 -0.00096 0.00000 -0.00941 -0.00944 2.12531 D35 -0.93904 -0.00084 0.00000 -0.00886 -0.00881 -0.94785 D36 3.11054 0.00161 0.00000 0.06375 0.06309 -3.10956 D37 1.08429 -0.00084 0.00000 0.01358 0.01371 1.09800 D38 -3.09706 -0.00044 0.00000 -0.00526 -0.00514 -3.10220 D39 0.95251 0.00201 0.00000 0.06734 0.06676 1.01928 D40 -1.07373 -0.00044 0.00000 0.01717 0.01738 -1.05635 D41 1.07120 0.00101 0.00000 0.01086 0.01101 1.08221 D42 -1.16241 0.00346 0.00000 0.08346 0.08291 -1.07950 D43 3.09453 0.00101 0.00000 0.03329 0.03353 3.12806 D44 3.09279 -0.00028 0.00000 -0.00606 -0.00588 3.08690 D45 -1.15905 -0.00044 0.00000 -0.00507 -0.00495 -1.16399 D46 0.95477 0.00018 0.00000 0.00524 0.00529 0.96005 D47 1.06330 -0.00032 0.00000 -0.01719 -0.01729 1.04601 D48 3.09465 -0.00049 0.00000 -0.01621 -0.01635 3.07830 D49 -1.07472 0.00014 0.00000 -0.00590 -0.00612 -1.08084 D50 -1.03722 0.00036 0.00000 0.00006 0.00006 -1.03716 D51 0.99413 0.00019 0.00000 0.00105 0.00100 0.99513 D52 3.10794 0.00082 0.00000 0.01135 0.01123 3.11917 D53 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D54 2.21273 -0.00403 0.00000 -0.07975 -0.07941 2.13333 D55 -2.09617 -0.00267 0.00000 -0.04270 -0.04257 -2.13874 D56 -2.21177 0.00401 0.00000 0.07939 0.07905 -2.13272 D57 0.00055 -0.00002 0.00000 -0.00032 -0.00031 0.00023 D58 1.97483 0.00134 0.00000 0.03674 0.03653 2.01135 D59 2.09641 0.00269 0.00000 0.04295 0.04282 2.13923 D60 -1.97446 -0.00133 0.00000 -0.03675 -0.03654 -2.01100 D61 -0.00018 0.00002 0.00000 0.00030 0.00030 0.00012 D62 1.81267 0.00156 0.00000 0.03120 0.03131 1.84398 D63 -2.35931 0.00077 0.00000 0.02819 0.02896 -2.33035 D64 -0.26006 0.00073 0.00000 0.01458 0.01431 -0.24575 D65 -1.81274 -0.00154 0.00000 -0.03143 -0.03154 -1.84428 D66 0.26026 -0.00075 0.00000 -0.01503 -0.01476 0.24550 D67 2.35898 -0.00076 0.00000 -0.02833 -0.02909 2.32989 D68 0.00100 0.00000 0.00000 -0.00002 -0.00003 0.00097 D69 2.13516 -0.00111 0.00000 -0.01951 -0.01950 2.11567 D70 -2.10176 0.00001 0.00000 -0.00333 -0.00326 -2.10503 D71 -2.13189 0.00108 0.00000 0.01884 0.01883 -2.11307 D72 0.00227 -0.00003 0.00000 -0.00065 -0.00065 0.00163 D73 2.04853 0.00109 0.00000 0.01553 0.01559 2.06412 D74 2.10395 0.00001 0.00000 0.00333 0.00327 2.10722 D75 -2.04506 -0.00110 0.00000 -0.01615 -0.01620 -2.06127 D76 0.00120 0.00002 0.00000 0.00003 0.00003 0.00123 D77 -0.42716 -0.00030 0.00000 0.01768 0.01752 -0.40963 D78 -2.42637 -0.00411 0.00000 -0.02220 -0.02261 -2.44897 D79 1.64267 0.00379 0.00000 0.04824 0.04841 1.69108 D80 0.42704 0.00031 0.00000 -0.01747 -0.01731 0.40973 D81 2.42579 0.00416 0.00000 0.02273 0.02313 2.44892 D82 -1.64258 -0.00379 0.00000 -0.04814 -0.04830 -1.69088 Item Value Threshold Converged? Maximum Force 0.014113 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.178583 0.001800 NO RMS Displacement 0.032096 0.001200 NO Predicted change in Energy=-4.149522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622055 0.668046 1.485363 2 6 0 -0.729502 1.291048 0.110223 3 6 0 -0.729445 -1.291208 0.110592 4 6 0 -0.622238 -0.667828 1.485568 5 1 0 -0.554582 1.290674 2.373255 6 1 0 -0.555246 -1.290208 2.373666 7 6 0 0.435028 0.774858 -0.769221 8 1 0 0.349396 1.193409 -1.777920 9 6 0 0.435266 -0.775339 -0.768744 10 1 0 0.349988 -1.194365 -1.777310 11 1 0 -0.708681 -2.383749 0.146166 12 1 0 -0.708489 2.383592 0.145489 13 6 0 -2.041374 -0.777191 -0.551727 14 1 0 -2.118688 -1.169299 -1.574225 15 1 0 -2.903157 -1.170352 -0.002258 16 6 0 -2.041763 0.776895 -0.551166 17 1 0 -2.120937 1.169708 -1.573270 18 1 0 -2.903131 1.169133 -0.000316 19 8 0 1.734819 -1.148616 -0.285541 20 8 0 1.734554 1.148789 -0.286397 21 6 0 2.343185 0.000515 0.290498 22 1 0 3.401234 0.000414 0.017185 23 1 0 2.200226 0.000840 1.375537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513501 0.000000 3 C 2.395872 2.582256 0.000000 4 C 1.335874 2.395886 1.513491 0.000000 5 H 1.086541 2.269782 3.437490 2.151348 0.000000 6 H 2.151350 3.437502 2.269769 1.086538 2.580883 7 C 2.492385 1.547904 2.529565 2.878060 3.334749 8 H 3.445103 2.176841 3.302074 3.880544 4.249575 9 C 2.877896 2.529669 1.547871 2.492347 3.888492 10 H 3.880525 3.302327 2.176862 3.445118 4.921469 11 H 3.333828 3.675032 1.093318 2.178499 4.299426 12 H 2.178493 1.093315 3.675025 3.333828 2.486181 13 C 2.872788 2.537084 1.556932 2.485252 3.878420 14 H 3.869990 3.289454 2.187113 3.442843 4.907188 15 H 3.285749 3.285714 2.179991 2.769250 4.149158 16 C 2.484929 1.556861 2.537153 2.872378 3.320831 17 H 3.442899 2.187456 3.290554 3.870288 4.247725 18 H 2.767966 2.179849 3.284887 3.284013 3.341301 19 O 3.462833 3.490196 2.499970 2.987257 4.273253 20 O 2.987282 2.499824 3.490340 3.463297 3.511983 21 C 3.265876 3.337571 3.337959 3.266283 3.794659 22 H 4.334528 4.328669 4.328917 4.334861 4.781664 23 H 2.902154 3.442233 3.442739 2.902676 3.201262 6 7 8 9 10 6 H 0.000000 7 C 3.888815 0.000000 8 H 4.921625 1.095440 0.000000 9 C 3.334808 1.550198 2.213996 0.000000 10 H 4.249616 2.213892 2.387775 1.095473 0.000000 11 H 2.486188 3.481782 4.197343 2.175467 2.497033 12 H 4.299426 2.175397 2.497030 3.481787 4.197536 13 C 3.321097 2.930654 3.332056 2.486131 2.719320 14 H 4.247918 3.308964 3.422765 2.706785 2.477142 15 H 3.342463 3.938979 4.395389 3.447986 3.705987 16 C 3.877794 2.486372 2.719568 2.931287 3.333132 17 H 4.907228 2.708387 2.478909 3.311291 3.425777 18 H 4.146891 3.448184 3.706669 3.939079 4.396204 19 O 3.512240 2.371319 3.103493 1.435847 2.035982 20 O 4.274088 1.435865 2.035999 2.371302 3.103258 21 C 3.795584 2.315961 3.110714 2.316051 3.110691 22 H 4.782514 3.164897 3.736221 3.164876 3.736015 23 H 3.202452 2.883577 3.846047 2.883657 3.846081 11 12 13 14 15 11 H 0.000000 12 H 4.767341 0.000000 13 C 2.200944 3.500463 0.000000 14 H 2.534315 4.191552 1.097829 0.000000 15 H 2.511989 4.179582 1.095062 1.756837 0.000000 16 C 3.500435 2.201005 1.554085 2.200054 2.198879 17 H 4.192611 2.534296 2.200067 2.339009 2.925035 18 H 4.178521 2.512493 2.198830 2.925885 2.339485 19 O 2.771753 4.316484 3.803741 4.063329 4.646670 20 O 4.316866 2.771232 4.247050 4.677553 5.193025 21 C 3.875491 3.874635 4.531945 4.975335 5.383375 22 H 4.753133 4.752454 5.527234 5.862623 6.412208 23 H 3.957191 3.956154 4.723437 5.359416 5.414289 16 17 18 19 20 16 C 0.000000 17 H 1.097847 0.000000 18 H 1.095099 1.756705 0.000000 19 O 4.247437 4.679715 5.192676 0.000000 20 O 3.803811 4.064639 4.646544 2.297405 0.000000 21 C 4.531989 4.976849 5.382756 1.422122 1.421891 22 H 5.527401 5.864399 6.411803 2.046669 2.046643 23 H 4.723232 5.360426 5.413144 2.072929 2.072839 21 22 23 21 C 0.000000 22 H 1.092780 0.000000 23 H 1.094416 1.813157 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 0.631260 -0.667983 1.479306 2 6 0 0.730552 -1.291112 0.103611 3 6 0 0.730752 1.291144 0.103760 4 6 0 0.631576 0.667891 1.479396 5 1 0 0.568951 -1.290529 2.367633 6 1 0 0.569872 1.290354 2.367820 7 6 0 -0.439083 -0.774881 -0.769010 8 1 0 -0.359429 -1.193526 -1.778159 9 6 0 -0.439165 0.775316 -0.768663 10 1 0 -0.359782 1.194249 -1.777749 11 1 0 0.710304 2.383691 0.139362 12 1 0 0.709640 -2.383650 0.139093 13 6 0 2.038710 0.776941 -0.566224 14 1 0 2.110043 1.168955 -1.589193 15 1 0 2.903749 1.170064 -0.021869 16 6 0 2.038949 -0.777144 -0.565533 17 1 0 2.112068 -1.170052 -1.588052 18 1 0 2.903504 -1.169421 -0.019727 19 8 0 -1.735815 1.148763 -0.277853 20 8 0 -1.735781 -1.148642 -0.278515 21 6 0 -2.340894 -0.000259 0.301854 22 1 0 -3.400533 -0.000077 0.034771 23 1 0 -2.191553 -0.000507 1.386033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390817 1.1590705 1.0567434 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1516474695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000044 -0.003102 0.000050 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585291179 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051718 0.003900465 -0.001296748 2 6 -0.000100745 0.000409140 0.000927430 3 6 -0.000139448 -0.000417143 0.000926720 4 6 0.000039256 -0.003900829 -0.001303167 5 1 0.000081363 -0.001087064 0.000860344 6 1 0.000103606 0.001087447 0.000860042 7 6 0.005346867 0.002317238 0.001615466 8 1 -0.001185207 -0.000411110 -0.000782171 9 6 0.005365670 -0.002300496 0.001563587 10 1 -0.001193563 0.000406196 -0.000763045 11 1 -0.000078083 -0.000375492 -0.000032125 12 1 -0.000091480 0.000377262 -0.000032523 13 6 -0.000713596 -0.001043953 -0.000625414 14 1 0.000536589 0.000230164 0.000031848 15 1 0.000680677 0.000214625 0.000188734 16 6 -0.000785954 0.001049110 -0.000649514 17 1 0.000580316 -0.000232684 0.000037998 18 1 0.000700885 -0.000222142 0.000189203 19 8 -0.003066749 0.005504110 0.001115110 20 8 -0.003081380 -0.005427055 0.001067118 21 6 -0.007277461 -0.000091232 -0.008467192 22 1 0.002185231 0.000011203 0.002028707 23 1 0.002041484 0.000002240 0.002539595 ------------------------------------------------------------------- Cartesian Forces: Max 0.008467192 RMS 0.002248046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005049196 RMS 0.000917058 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3648D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04570 0.04870 0.04893 Eigenvalues --- 0.04933 0.05011 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07740 0.08344 Eigenvalues --- 0.08369 0.08823 0.09280 0.09747 0.10087 Eigenvalues --- 0.11663 0.12081 0.12383 0.15455 0.16000 Eigenvalues --- 0.16861 0.18495 0.20627 0.23436 0.24224 Eigenvalues --- 0.25531 0.25746 0.27040 0.27421 0.28047 Eigenvalues --- 0.30099 0.31982 0.32902 0.32969 0.33013 Eigenvalues --- 0.33177 0.33196 0.33353 0.33376 0.33841 Eigenvalues --- 0.34364 0.34770 0.35897 0.36210 0.36245 Eigenvalues --- 0.38972 0.39027 0.51783 RFO step: Lambda=-5.08919264D-04 EMin= 3.65884283D-03 Quartic linear search produced a step of 0.17086. Iteration 1 RMS(Cart)= 0.00722673 RMS(Int)= 0.00008197 Iteration 2 RMS(Cart)= 0.00005060 RMS(Int)= 0.00006325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86010 -0.00049 -0.00030 -0.00175 -0.00208 2.85802 R2 2.52444 0.00256 -0.00172 0.00618 0.00440 2.52883 R3 2.05326 0.00008 0.00268 -0.00139 0.00129 2.05456 R4 2.92511 -0.00014 -0.00174 0.00077 -0.00095 2.92417 R5 2.06607 0.00037 -0.00447 0.00411 -0.00036 2.06571 R6 2.94204 -0.00006 0.00084 -0.00101 -0.00016 2.94188 R7 2.86008 -0.00049 -0.00030 -0.00178 -0.00210 2.85798 R8 2.92505 -0.00014 -0.00167 0.00078 -0.00087 2.92418 R9 2.06607 0.00037 -0.00447 0.00411 -0.00036 2.06571 R10 2.94217 -0.00007 0.00077 -0.00099 -0.00022 2.94196 R11 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.07008 0.00066 -0.00341 0.00445 0.00103 2.07111 R13 2.92945 0.00009 -0.00276 0.00521 0.00246 2.93191 R14 2.71339 -0.00505 -0.00265 -0.01310 -0.01576 2.69763 R15 2.07014 0.00064 -0.00349 0.00444 0.00095 2.07109 R16 2.71336 -0.00505 -0.00263 -0.01311 -0.01576 2.69760 R17 2.07460 -0.00015 -0.00159 0.00047 -0.00112 2.07348 R18 2.06937 -0.00052 -0.00301 0.00004 -0.00296 2.06641 R19 2.93680 0.00114 0.00245 0.00258 0.00503 2.94182 R20 2.07463 -0.00016 -0.00161 0.00044 -0.00116 2.07347 R21 2.06944 -0.00054 -0.00306 0.00001 -0.00304 2.06639 R22 2.68742 -0.00404 -0.00586 -0.00951 -0.01532 2.67210 R23 2.68698 -0.00396 -0.00579 -0.00928 -0.01502 2.67196 R24 2.06506 0.00161 -0.00175 0.00664 0.00488 2.06994 R25 2.06815 0.00225 -0.00152 0.00874 0.00723 2.07537 A1 1.99518 -0.00003 -0.00101 0.00280 0.00179 1.99697 A2 2.10714 0.00144 0.00516 0.00593 0.01109 2.11824 A3 2.18086 -0.00141 -0.00415 -0.00873 -0.01289 2.16798 A4 1.90237 -0.00003 0.00015 -0.00148 -0.00131 1.90106 A5 1.96131 -0.00001 0.00051 0.00276 0.00325 1.96456 A6 1.88587 0.00029 0.00240 0.00021 0.00260 1.88847 A7 1.91464 0.00035 -0.00217 0.00411 0.00192 1.91656 A8 1.85734 -0.00085 0.00111 -0.00796 -0.00687 1.85046 A9 1.93898 0.00019 -0.00185 0.00166 -0.00019 1.93879 A10 1.90237 -0.00003 0.00023 -0.00164 -0.00139 1.90098 A11 1.96133 -0.00001 0.00050 0.00274 0.00322 1.96455 A12 1.88617 0.00030 0.00231 0.00020 0.00250 1.88867 A13 1.91477 0.00035 -0.00216 0.00402 0.00184 1.91662 A14 1.85704 -0.00085 0.00111 -0.00780 -0.00671 1.85033 A15 1.93880 0.00019 -0.00185 0.00179 -0.00006 1.93875 A16 1.99517 -0.00002 -0.00100 0.00279 0.00179 1.99696 A17 2.18087 -0.00141 -0.00417 -0.00873 -0.01290 2.16797 A18 2.10714 0.00144 0.00517 0.00594 0.01111 2.11825 A19 1.91446 -0.00037 -0.00703 0.00029 -0.00702 1.90744 A20 1.91072 0.00037 -0.00059 0.00244 0.00183 1.91255 A21 1.98559 0.00005 0.00626 -0.00603 0.00023 1.98582 A22 1.96317 -0.00019 -0.00528 -0.00186 -0.00738 1.95579 A23 1.85551 0.00078 0.00717 0.00758 0.01490 1.87041 A24 1.83400 -0.00065 0.00036 -0.00262 -0.00232 1.83169 A25 1.91064 0.00037 -0.00061 0.00248 0.00185 1.91249 A26 1.91449 -0.00037 -0.00706 0.00025 -0.00708 1.90741 A27 1.98582 0.00004 0.00621 -0.00620 0.00001 1.98583 A28 1.96298 -0.00018 -0.00527 -0.00170 -0.00722 1.95577 A29 1.83404 -0.00065 0.00038 -0.00265 -0.00232 1.83172 A30 1.85547 0.00078 0.00724 0.00761 0.01501 1.87048 A31 1.91520 -0.00018 -0.00178 -0.00192 -0.00371 1.91149 A32 1.90831 -0.00024 0.00028 -0.00362 -0.00333 1.90498 A33 1.90732 0.00017 -0.00183 0.00313 0.00130 1.90861 A34 1.85843 0.00030 0.00084 0.00492 0.00575 1.86418 A35 1.93637 -0.00003 0.00036 -0.00153 -0.00119 1.93518 A36 1.93762 -0.00001 0.00221 -0.00110 0.00110 1.93872 A37 1.90730 0.00017 -0.00185 0.00312 0.00126 1.90856 A38 1.91573 -0.00020 -0.00184 -0.00218 -0.00403 1.91170 A39 1.90817 -0.00025 0.00027 -0.00366 -0.00339 1.90478 A40 1.93637 -0.00003 0.00034 -0.00146 -0.00114 1.93523 A41 1.93751 -0.00001 0.00224 -0.00107 0.00116 1.93867 A42 1.85816 0.00031 0.00093 0.00514 0.00606 1.86422 A43 1.88960 0.00053 -0.00176 0.00363 0.00192 1.89151 A44 1.88969 0.00051 -0.00177 0.00355 0.00183 1.89153 A45 1.88083 0.00034 0.00446 -0.00014 0.00425 1.88508 A46 1.88895 0.00063 0.00284 0.00631 0.00896 1.89791 A47 1.92404 0.00046 0.00152 0.00392 0.00535 1.92939 A48 1.88919 0.00061 0.00277 0.00618 0.00876 1.89794 A49 1.92420 0.00046 0.00149 0.00391 0.00532 1.92952 A50 1.95459 -0.00240 -0.01207 -0.01944 -0.03149 1.92310 D1 -0.99755 0.00044 -0.00153 0.00440 0.00287 -0.99468 D2 -3.12375 0.00002 0.00078 -0.00159 -0.00079 -3.12454 D3 1.01398 -0.00041 0.00111 -0.00564 -0.00453 1.00945 D4 2.14624 0.00042 -0.00102 0.00300 0.00197 2.14820 D5 0.02004 0.00000 0.00129 -0.00300 -0.00170 0.01834 D6 -2.12542 -0.00043 0.00162 -0.00705 -0.00544 -2.13085 D7 0.00030 -0.00001 0.00024 -0.00064 -0.00040 -0.00010 D8 -3.13894 -0.00003 0.00038 -0.00164 -0.00127 -3.14021 D9 3.13959 0.00002 -0.00030 0.00086 0.00057 3.14016 D10 0.00035 -0.00001 -0.00016 -0.00014 -0.00030 0.00005 D11 3.10930 -0.00043 -0.01067 -0.00457 -0.01512 3.09419 D12 0.94733 -0.00020 0.00159 -0.00405 -0.00247 0.94486 D13 -1.09838 0.00033 -0.00227 0.00135 -0.00094 -1.09932 D14 -1.01964 -0.00024 -0.01136 0.00056 -0.01069 -1.03032 D15 3.10158 0.00000 0.00090 0.00108 0.00196 3.10354 D16 1.05586 0.00053 -0.00296 0.00648 0.00349 1.05935 D17 1.07944 -0.00031 -0.01412 0.00014 -0.01388 1.06556 D18 -1.08253 -0.00008 -0.00186 0.00066 -0.00124 -1.08376 D19 -3.12825 0.00046 -0.00573 0.00606 0.00030 -3.12795 D20 -0.96145 0.00027 -0.00084 0.00596 0.00511 -0.95633 D21 -3.08863 0.00032 0.00116 0.00715 0.00828 -3.08035 D22 1.16237 0.00020 0.00092 0.00431 0.00521 1.16758 D23 1.07945 -0.00005 0.00106 0.00025 0.00134 1.08079 D24 -1.04773 0.00000 0.00305 0.00144 0.00450 -1.04323 D25 -3.07992 -0.00012 0.00282 -0.00141 0.00143 -3.07849 D26 -3.12045 -0.00004 -0.00193 0.00128 -0.00062 -3.12107 D27 1.03556 0.00001 0.00007 0.00248 0.00255 1.03810 D28 -0.99663 -0.00011 -0.00017 -0.00037 -0.00052 -0.99716 D29 0.99731 -0.00044 0.00117 -0.00355 -0.00239 0.99492 D30 -2.14652 -0.00042 0.00102 -0.00262 -0.00159 -2.14811 D31 3.12369 -0.00003 -0.00107 0.00220 0.00111 3.12479 D32 -0.02015 -0.00001 -0.00122 0.00313 0.00191 -0.01824 D33 -1.01404 0.00042 -0.00147 0.00640 0.00492 -1.00911 D34 2.12531 0.00044 -0.00161 0.00733 0.00572 2.13104 D35 -0.94785 0.00020 -0.00151 0.00419 0.00270 -0.94515 D36 -3.10956 0.00043 0.01078 0.00450 0.01516 -3.09440 D37 1.09800 -0.00033 0.00234 -0.00132 0.00103 1.09903 D38 -3.10220 0.00001 -0.00088 -0.00075 -0.00160 -3.10380 D39 1.01928 0.00024 0.01141 -0.00044 0.01086 1.03014 D40 -1.05635 -0.00053 0.00297 -0.00626 -0.00326 -1.05962 D41 1.08221 0.00008 0.00188 -0.00053 0.00139 1.08360 D42 -1.07950 0.00031 0.01417 -0.00022 0.01385 -1.06565 D43 3.12806 -0.00045 0.00573 -0.00604 -0.00028 3.12778 D44 3.08690 -0.00032 -0.00101 -0.00636 -0.00734 3.07957 D45 -1.16399 -0.00021 -0.00084 -0.00360 -0.00442 -1.16841 D46 0.96005 -0.00027 0.00090 -0.00525 -0.00434 0.95571 D47 1.04601 0.00000 -0.00295 -0.00053 -0.00350 1.04251 D48 3.07830 0.00012 -0.00279 0.00223 -0.00058 3.07772 D49 -1.08084 0.00006 -0.00105 0.00058 -0.00050 -1.08134 D50 -1.03716 -0.00001 0.00001 -0.00163 -0.00162 -1.03878 D51 0.99513 0.00011 0.00017 0.00113 0.00129 0.99642 D52 3.11917 0.00005 0.00192 -0.00052 0.00137 3.12055 D53 0.00037 0.00000 -0.00001 -0.00021 -0.00022 0.00016 D54 2.13333 -0.00034 -0.01357 0.00072 -0.01278 2.12055 D55 -2.13874 0.00013 -0.00727 0.00739 0.00014 -2.13860 D56 -2.13272 0.00033 0.01351 -0.00105 0.01239 -2.12033 D57 0.00023 0.00000 -0.00005 -0.00011 -0.00017 0.00006 D58 2.01135 0.00046 0.00624 0.00655 0.01275 2.02410 D59 2.13923 -0.00012 0.00732 -0.00762 -0.00032 2.13891 D60 -2.01100 -0.00046 -0.00624 -0.00668 -0.01288 -2.02388 D61 0.00012 0.00001 0.00005 -0.00002 0.00004 0.00016 D62 1.84398 0.00018 0.00535 0.00002 0.00538 1.84936 D63 -2.33035 0.00029 0.00495 0.00196 0.00705 -2.32330 D64 -0.24575 0.00013 0.00244 0.00215 0.00454 -0.24122 D65 -1.84428 -0.00019 -0.00539 0.00009 -0.00531 -1.84959 D66 0.24550 -0.00013 -0.00252 -0.00209 -0.00456 0.24094 D67 2.32989 -0.00028 -0.00497 -0.00172 -0.00684 2.32305 D68 0.00097 0.00000 0.00000 -0.00057 -0.00058 0.00040 D69 2.11567 -0.00016 -0.00333 -0.00217 -0.00550 2.11017 D70 -2.10503 0.00021 -0.00056 0.00263 0.00208 -2.10295 D71 -2.11307 0.00014 0.00322 0.00074 0.00395 -2.10911 D72 0.00163 -0.00001 -0.00011 -0.00086 -0.00097 0.00066 D73 2.06412 0.00035 0.00266 0.00394 0.00661 2.07073 D74 2.10722 -0.00021 0.00056 -0.00372 -0.00318 2.10405 D75 -2.06127 -0.00036 -0.00277 -0.00532 -0.00810 -2.06937 D76 0.00123 0.00001 0.00001 -0.00053 -0.00052 0.00070 D77 -0.40963 0.00005 0.00299 0.00339 0.00637 -0.40326 D78 -2.44897 -0.00118 -0.00386 -0.00712 -0.01110 -2.46007 D79 1.69108 0.00109 0.00827 0.01038 0.01871 1.70979 D80 0.40973 -0.00005 -0.00296 -0.00342 -0.00636 0.40337 D81 2.44892 0.00120 0.00395 0.00718 0.01125 2.46016 D82 -1.69088 -0.00109 -0.00825 -0.01040 -0.01872 -1.70960 Item Value Threshold Converged? Maximum Force 0.005049 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.029653 0.001800 NO RMS Displacement 0.007240 0.001200 NO Predicted change in Energy=-3.586336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622145 0.669171 1.486656 2 6 0 -0.729290 1.294238 0.113643 3 6 0 -0.729121 -1.294370 0.113922 4 6 0 -0.621984 -0.669030 1.486788 5 1 0 -0.553513 1.280627 2.383020 6 1 0 -0.553252 -1.280293 2.383277 7 6 0 0.433400 0.775644 -0.765940 8 1 0 0.333922 1.187058 -1.776894 9 6 0 0.433602 -0.775855 -0.765678 10 1 0 0.334297 -1.187614 -1.776496 11 1 0 -0.709331 -2.386786 0.147964 12 1 0 -0.709513 2.386662 0.147455 13 6 0 -2.036843 -0.778546 -0.555005 14 1 0 -2.104225 -1.169486 -1.578017 15 1 0 -2.898489 -1.172048 -0.008696 16 6 0 -2.037096 0.778200 -0.554859 17 1 0 -2.105276 1.169358 -1.577728 18 1 0 -2.898496 1.171265 -0.007862 19 8 0 1.726718 -1.143858 -0.285881 20 8 0 1.726520 1.144111 -0.286462 21 6 0 2.334151 0.000368 0.280873 22 1 0 3.397752 0.000382 0.018999 23 1 0 2.212621 0.000567 1.372367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512400 0.000000 3 C 2.398193 2.588608 0.000000 4 C 1.338201 2.398221 1.512378 0.000000 5 H 1.087225 2.276215 3.436605 2.146878 0.000000 6 H 2.146877 3.436632 2.276203 1.087225 2.560920 7 C 2.489920 1.547403 2.531910 2.876752 3.338406 8 H 3.439917 2.171644 3.295865 3.874331 4.254548 9 C 2.876753 2.531957 1.547410 2.489835 3.888164 10 H 3.874350 3.295972 2.171620 3.439829 4.917519 11 H 3.337449 3.681238 1.093125 2.179624 4.297636 12 H 2.179649 1.093126 3.681237 3.337473 2.499080 13 C 2.875001 2.540319 1.556816 2.486511 3.882326 14 H 3.869036 3.289696 2.183842 3.441006 4.908928 15 H 3.287537 3.286785 2.176272 2.769833 4.151486 16 C 2.486314 1.556775 2.540396 2.874950 3.329352 17 H 3.440975 2.183957 3.290204 3.869248 4.255335 18 H 2.769017 2.176084 3.286392 3.286817 3.350705 19 O 3.456316 3.483663 2.492717 2.980640 4.266218 20 O 2.980897 2.492715 3.483772 3.456497 3.513306 21 C 3.262039 3.329675 3.329843 3.262064 3.794297 22 H 4.331382 4.326141 4.326254 4.331374 4.779133 23 H 2.914789 3.451494 3.451723 2.914865 3.211148 6 7 8 9 10 6 H 0.000000 7 C 3.888178 0.000000 8 H 4.917511 1.095986 0.000000 9 C 3.338302 1.551499 2.210321 0.000000 10 H 4.254415 2.210300 2.374672 1.095974 0.000000 11 H 2.499062 3.484540 4.191159 2.176267 2.496141 12 H 4.297659 2.176217 2.496182 3.484543 4.191250 13 C 3.329609 2.926107 3.313176 2.479413 2.698459 14 H 4.255543 3.298870 3.396677 2.693586 2.446653 15 H 3.351625 3.932990 4.374972 3.439887 3.684598 16 C 3.882245 2.479499 2.698567 2.926411 3.313658 17 H 4.909087 2.694232 2.447379 3.299876 3.397991 18 H 4.150644 3.439874 3.684868 3.932994 4.375309 19 O 3.513016 2.363813 3.097768 1.427508 2.040266 20 O 4.266450 1.427525 2.040236 2.363801 3.097649 21 C 3.794376 2.304284 3.105407 2.304317 3.105396 22 H 4.779160 3.162995 3.744393 3.162981 3.744315 23 H 3.211323 2.887686 3.854234 2.887729 3.854247 11 12 13 14 15 11 H 0.000000 12 H 4.773447 0.000000 13 C 2.200656 3.503398 0.000000 14 H 2.531118 4.191499 1.097236 0.000000 15 H 2.508494 4.180958 1.093495 1.758871 0.000000 16 C 3.503435 2.200652 1.556746 2.201100 2.200854 17 H 4.191996 2.531054 2.201131 2.338845 2.928008 18 H 4.180484 2.508577 2.200812 2.928373 2.343312 19 O 2.769011 4.311331 3.790814 4.043068 4.633591 20 O 4.311534 2.768841 4.234575 4.657838 5.180005 21 C 3.870265 3.869896 4.517852 4.952092 5.370189 22 H 4.752193 4.751890 5.520057 5.847290 6.404530 23 H 3.966916 3.966450 4.730722 5.358074 5.422712 16 17 18 19 20 16 C 0.000000 17 H 1.097231 0.000000 18 H 1.093487 1.758887 0.000000 19 O 4.234732 4.658757 5.179738 0.000000 20 O 3.790876 4.043596 4.633480 2.287969 0.000000 21 C 4.517884 4.952721 5.369820 1.414015 1.413942 22 H 5.520135 5.848021 6.404251 2.048071 2.048032 23 H 4.730646 5.358486 5.422092 2.072583 2.072607 21 22 23 21 C 0.000000 22 H 1.095365 0.000000 23 H 1.098240 1.798928 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 0.629849 -0.668988 1.480746 2 6 0 0.728852 -1.294276 0.107222 3 6 0 0.728906 1.294332 0.107102 4 6 0 0.629803 0.669213 1.480672 5 1 0 0.566443 -1.280300 2.377593 6 1 0 0.566403 1.280620 2.377456 7 6 0 -0.438954 -0.775717 -0.765578 8 1 0 -0.345466 -1.187296 -1.777037 9 6 0 -0.439021 0.775782 -0.765556 10 1 0 -0.345635 1.187377 -1.777004 11 1 0 0.709411 2.386754 0.141091 12 1 0 0.709181 -2.386693 0.141319 13 6 0 2.032622 0.778292 -0.569435 14 1 0 2.094012 1.169068 -1.592886 15 1 0 2.897504 1.171803 -0.028271 16 6 0 2.032743 -0.778454 -0.569049 17 1 0 2.094864 -1.169776 -1.592242 18 1 0 2.897315 -1.171509 -0.027074 19 8 0 -1.729257 1.143971 -0.278208 20 8 0 -1.729259 -1.143998 -0.278436 21 6 0 -2.333441 -0.000115 0.292290 22 1 0 -3.398565 -0.000078 0.036684 23 1 0 -2.205485 -0.000157 1.383050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387734 1.1642035 1.0614615 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1320565138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000144 -0.000009 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585669825 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138594 0.001030554 -0.000237902 2 6 -0.000291745 -0.000622163 0.000773068 3 6 -0.000294285 0.000623098 0.000761723 4 6 -0.000175860 -0.001024197 -0.000232794 5 1 0.000028170 -0.000409539 -0.000179602 6 1 0.000027656 0.000410035 -0.000180117 7 6 0.001298894 0.001181962 0.000409002 8 1 0.000099265 0.000152158 -0.000570776 9 6 0.001289467 -0.001178306 0.000415954 10 1 0.000104507 -0.000155859 -0.000579723 11 1 0.000010812 -0.000486760 0.000032635 12 1 0.000005860 0.000486616 0.000035633 13 6 0.000026427 0.000310362 -0.000028361 14 1 -0.000019452 0.000054440 -0.000164583 15 1 -0.000454465 0.000082839 0.000178940 16 6 0.000017493 -0.000319371 -0.000024127 17 1 -0.000011906 -0.000054094 -0.000166221 18 1 -0.000465570 -0.000080806 0.000171794 19 8 -0.001059951 0.000994044 -0.000140384 20 8 -0.001072358 -0.000972714 -0.000145155 21 6 0.000257303 -0.000029012 -0.000771472 22 1 0.000707680 0.000001516 -0.000120610 23 1 0.000110652 0.000005197 0.000763080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298894 RMS 0.000528350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846219 RMS 0.000255744 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.79D-04 DEPred=-3.59D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 8.4853D-01 2.5882D-01 Trust test= 1.06D+00 RLast= 8.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01844 0.01963 0.02917 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07808 0.08304 Eigenvalues --- 0.08388 0.08821 0.09076 0.09863 0.10130 Eigenvalues --- 0.11742 0.12149 0.12376 0.14938 0.16000 Eigenvalues --- 0.16847 0.18518 0.20508 0.23414 0.24231 Eigenvalues --- 0.25541 0.25597 0.27299 0.27647 0.28062 Eigenvalues --- 0.30080 0.32578 0.32902 0.33009 0.33089 Eigenvalues --- 0.33175 0.33197 0.33352 0.33376 0.33840 Eigenvalues --- 0.34073 0.35496 0.35891 0.36210 0.36479 Eigenvalues --- 0.37868 0.39038 0.51534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.23261153D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07268 -0.07268 Iteration 1 RMS(Cart)= 0.00582428 RMS(Int)= 0.00002476 Iteration 2 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85802 -0.00050 -0.00015 -0.00173 -0.00188 2.85614 R2 2.52883 0.00034 0.00032 0.00050 0.00082 2.52965 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R4 2.92417 0.00085 -0.00007 0.00328 0.00321 2.92738 R5 2.06571 0.00049 -0.00003 0.00127 0.00124 2.06695 R6 2.94188 0.00045 -0.00001 0.00170 0.00169 2.94357 R7 2.85798 -0.00050 -0.00015 -0.00171 -0.00186 2.85612 R8 2.92418 0.00085 -0.00006 0.00331 0.00325 2.92743 R9 2.06571 0.00049 -0.00003 0.00127 0.00124 2.06695 R10 2.94196 0.00044 -0.00002 0.00161 0.00160 2.94355 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05372 R12 2.07111 0.00057 0.00007 0.00160 0.00168 2.07279 R13 2.93191 0.00063 0.00018 0.00267 0.00285 2.93476 R14 2.69763 -0.00072 -0.00115 -0.00205 -0.00320 2.69443 R15 2.07109 0.00058 0.00007 0.00163 0.00170 2.07279 R16 2.69760 -0.00072 -0.00115 -0.00204 -0.00319 2.69441 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R19 2.94182 -0.00027 0.00037 -0.00130 -0.00093 2.94089 R20 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07371 R21 2.06639 0.00042 -0.00022 0.00116 0.00094 2.06733 R22 2.67210 -0.00006 -0.00111 -0.00048 -0.00159 2.67051 R23 2.67196 -0.00004 -0.00109 -0.00041 -0.00150 2.67046 R24 2.06994 0.00072 0.00036 0.00209 0.00244 2.07238 R25 2.07537 0.00075 0.00053 0.00220 0.00273 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11824 0.00021 0.00081 0.00183 0.00263 2.12087 A3 2.16798 -0.00028 -0.00094 -0.00193 -0.00286 2.16511 A4 1.90106 0.00010 -0.00010 0.00037 0.00028 1.90134 A5 1.96456 0.00001 0.00024 -0.00035 -0.00011 1.96445 A6 1.88847 -0.00017 0.00019 -0.00051 -0.00032 1.88815 A7 1.91656 -0.00010 0.00014 -0.00032 -0.00018 1.91637 A8 1.85046 0.00011 -0.00050 0.00111 0.00061 1.85107 A9 1.93879 0.00006 -0.00001 -0.00021 -0.00022 1.93857 A10 1.90098 0.00010 -0.00010 0.00046 0.00036 1.90134 A11 1.96455 0.00001 0.00023 -0.00033 -0.00010 1.96445 A12 1.88867 -0.00017 0.00018 -0.00066 -0.00048 1.88819 A13 1.91662 -0.00010 0.00013 -0.00036 -0.00022 1.91639 A14 1.85033 0.00011 -0.00049 0.00118 0.00069 1.85102 A15 1.93875 0.00006 0.00000 -0.00020 -0.00020 1.93855 A16 1.99696 0.00008 0.00013 0.00011 0.00024 1.99720 A17 2.16797 -0.00028 -0.00094 -0.00193 -0.00287 2.16510 A18 2.11825 0.00021 0.00081 0.00182 0.00263 2.12088 A19 1.90744 0.00001 -0.00051 0.00028 -0.00024 1.90720 A20 1.91255 -0.00016 0.00013 -0.00097 -0.00084 1.91171 A21 1.98582 0.00044 0.00002 0.00322 0.00324 1.98906 A22 1.95579 0.00007 -0.00054 -0.00084 -0.00138 1.95441 A23 1.87041 -0.00010 0.00108 -0.00092 0.00017 1.87057 A24 1.83169 -0.00026 -0.00017 -0.00079 -0.00097 1.83072 A25 1.91249 -0.00016 0.00013 -0.00094 -0.00080 1.91169 A26 1.90741 0.00001 -0.00051 0.00031 -0.00021 1.90720 A27 1.98583 0.00044 0.00000 0.00320 0.00321 1.98904 A28 1.95577 0.00007 -0.00052 -0.00084 -0.00137 1.95440 A29 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A30 1.87048 -0.00010 0.00109 -0.00097 0.00012 1.87060 A31 1.91149 0.00000 -0.00027 0.00048 0.00021 1.91170 A32 1.90498 0.00016 -0.00024 0.00201 0.00177 1.90675 A33 1.90861 0.00005 0.00009 -0.00005 0.00004 1.90866 A34 1.86418 0.00004 0.00042 0.00051 0.00093 1.86511 A35 1.93518 -0.00003 -0.00009 -0.00090 -0.00098 1.93420 A36 1.93872 -0.00022 0.00008 -0.00197 -0.00189 1.93684 A37 1.90856 0.00005 0.00009 -0.00001 0.00008 1.90864 A38 1.91170 0.00000 -0.00029 0.00036 0.00007 1.91177 A39 1.90478 0.00016 -0.00025 0.00213 0.00189 1.90667 A40 1.93523 -0.00003 -0.00008 -0.00096 -0.00104 1.93419 A41 1.93867 -0.00022 0.00008 -0.00193 -0.00184 1.93683 A42 1.86422 0.00004 0.00044 0.00049 0.00092 1.86515 A43 1.89151 0.00063 0.00014 0.00445 0.00456 1.89607 A44 1.89153 0.00063 0.00013 0.00443 0.00453 1.89606 A45 1.88508 -0.00063 0.00031 -0.00113 -0.00086 1.88422 A46 1.89791 0.00027 0.00065 0.00137 0.00202 1.89993 A47 1.92939 0.00011 0.00039 0.00012 0.00051 1.92991 A48 1.89794 0.00027 0.00064 0.00134 0.00198 1.89992 A49 1.92952 0.00011 0.00039 0.00004 0.00043 1.92995 A50 1.92310 -0.00013 -0.00229 -0.00168 -0.00397 1.91913 D1 -0.99468 -0.00008 0.00021 -0.00109 -0.00088 -0.99556 D2 -3.12454 -0.00004 -0.00006 -0.00071 -0.00077 -3.12531 D3 1.00945 0.00000 -0.00033 0.00014 -0.00018 1.00926 D4 2.14820 -0.00007 0.00014 -0.00227 -0.00213 2.14608 D5 0.01834 -0.00002 -0.00012 -0.00189 -0.00202 0.01632 D6 -2.13085 0.00002 -0.00040 -0.00104 -0.00143 -2.13229 D7 -0.00010 0.00001 -0.00003 0.00029 0.00026 0.00016 D8 -3.14021 0.00001 -0.00009 -0.00133 -0.00142 3.14156 D9 3.14016 -0.00001 0.00004 0.00152 0.00155 -3.14147 D10 0.00005 0.00000 -0.00002 -0.00011 -0.00013 -0.00008 D11 3.09419 -0.00006 -0.00110 -0.00122 -0.00231 3.09188 D12 0.94486 -0.00005 -0.00018 0.00028 0.00010 0.94497 D13 -1.09932 0.00010 -0.00007 -0.00008 -0.00014 -1.09946 D14 -1.03032 -0.00005 -0.00078 -0.00161 -0.00239 -1.03271 D15 3.10354 -0.00004 0.00014 -0.00011 0.00003 3.10356 D16 1.05935 0.00012 0.00025 -0.00047 -0.00021 1.05914 D17 1.06556 0.00003 -0.00101 -0.00139 -0.00240 1.06316 D18 -1.08376 0.00004 -0.00009 0.00011 0.00002 -1.08375 D19 -3.12795 0.00020 0.00002 -0.00025 -0.00022 -3.12817 D20 -0.95633 0.00001 0.00037 -0.00014 0.00023 -0.95610 D21 -3.08035 0.00001 0.00060 0.00082 0.00142 -3.07893 D22 1.16758 -0.00012 0.00038 -0.00118 -0.00081 1.16677 D23 1.08079 0.00010 0.00010 0.00061 0.00071 1.08150 D24 -1.04323 0.00010 0.00033 0.00158 0.00191 -1.04132 D25 -3.07849 -0.00004 0.00010 -0.00043 -0.00033 -3.07881 D26 -3.12107 0.00008 -0.00004 0.00078 0.00074 -3.12033 D27 1.03810 0.00008 0.00019 0.00174 0.00193 1.04003 D28 -0.99716 -0.00006 -0.00004 -0.00026 -0.00030 -0.99746 D29 0.99492 0.00008 -0.00017 0.00062 0.00044 0.99536 D30 -2.14811 0.00007 -0.00012 0.00219 0.00208 -2.14604 D31 3.12479 0.00003 0.00008 0.00027 0.00035 3.12514 D32 -0.01824 0.00002 0.00014 0.00184 0.00198 -0.01626 D33 -1.00911 -0.00001 0.00036 -0.00066 -0.00031 -1.00942 D34 2.13104 -0.00002 0.00042 0.00091 0.00133 2.13236 D35 -0.94515 0.00005 0.00020 -0.00018 0.00002 -0.94514 D36 -3.09440 0.00007 0.00110 0.00127 0.00237 -3.09202 D37 1.09903 -0.00010 0.00008 0.00019 0.00026 1.09929 D38 -3.10380 0.00004 -0.00012 0.00016 0.00005 -3.10375 D39 1.03014 0.00005 0.00079 0.00162 0.00240 1.03254 D40 -1.05962 -0.00012 -0.00024 0.00053 0.00029 -1.05933 D41 1.08360 -0.00004 0.00010 -0.00010 0.00000 1.08360 D42 -1.06565 -0.00003 0.00101 0.00135 0.00236 -1.06329 D43 3.12778 -0.00019 -0.00002 0.00027 0.00024 3.12803 D44 3.07957 -0.00001 -0.00053 -0.00043 -0.00096 3.07860 D45 -1.16841 0.00012 -0.00032 0.00160 0.00128 -1.16713 D46 0.95571 -0.00001 -0.00032 0.00041 0.00010 0.95581 D47 1.04251 -0.00010 -0.00025 -0.00125 -0.00150 1.04101 D48 3.07772 0.00004 -0.00004 0.00078 0.00074 3.07846 D49 -1.08134 -0.00010 -0.00004 -0.00041 -0.00044 -1.08179 D50 -1.03878 -0.00008 -0.00012 -0.00142 -0.00154 -1.04033 D51 0.99642 0.00006 0.00009 0.00060 0.00070 0.99712 D52 3.12055 -0.00008 0.00010 -0.00059 -0.00049 3.12006 D53 0.00016 0.00000 -0.00002 0.00000 -0.00002 0.00014 D54 2.12055 -0.00005 -0.00093 -0.00081 -0.00174 2.11881 D55 -2.13860 -0.00028 0.00001 -0.00284 -0.00283 -2.14143 D56 -2.12033 0.00005 0.00090 0.00088 0.00178 -2.11855 D57 0.00006 0.00000 -0.00001 0.00007 0.00005 0.00012 D58 2.02410 -0.00023 0.00093 -0.00196 -0.00103 2.02306 D59 2.13891 0.00029 -0.00002 0.00284 0.00282 2.14174 D60 -2.02388 0.00024 -0.00094 0.00203 0.00109 -2.02278 D61 0.00016 0.00000 0.00000 0.00000 0.00001 0.00016 D62 1.84936 -0.00004 0.00039 0.00758 0.00798 1.85734 D63 -2.32330 0.00017 0.00051 0.00930 0.00982 -2.31348 D64 -0.24122 0.00007 0.00033 0.00749 0.00783 -0.23338 D65 -1.84959 0.00005 -0.00039 -0.00761 -0.00800 -1.85759 D66 0.24094 -0.00007 -0.00033 -0.00749 -0.00783 0.23311 D67 2.32305 -0.00017 -0.00050 -0.00932 -0.00983 2.31322 D68 0.00040 0.00000 -0.00004 -0.00013 -0.00017 0.00023 D69 2.11017 0.00002 -0.00040 -0.00030 -0.00070 2.10947 D70 -2.10295 -0.00009 0.00015 -0.00155 -0.00140 -2.10435 D71 -2.10911 -0.00002 0.00029 -0.00011 0.00017 -2.10894 D72 0.00066 0.00000 -0.00007 -0.00028 -0.00035 0.00030 D73 2.07073 -0.00012 0.00048 -0.00154 -0.00106 2.06967 D74 2.10405 0.00009 -0.00023 0.00110 0.00086 2.10491 D75 -2.06937 0.00011 -0.00059 0.00093 0.00034 -2.06903 D76 0.00070 0.00000 -0.00004 -0.00033 -0.00037 0.00034 D77 -0.40326 0.00028 0.00046 0.01324 0.01370 -0.38956 D78 -2.46007 0.00017 -0.00081 0.01153 0.01072 -2.44936 D79 1.70979 0.00008 0.00136 0.01265 0.01400 1.72379 D80 0.40337 -0.00028 -0.00046 -0.01324 -0.01370 0.38967 D81 2.46016 -0.00016 0.00082 -0.01151 -0.01069 2.44948 D82 -1.70960 -0.00009 -0.00136 -0.01269 -0.01405 -1.72365 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.045971 0.001800 NO RMS Displacement 0.005824 0.001200 NO Predicted change in Energy=-3.127099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628336 0.669365 1.488034 2 6 0 -0.731789 1.294368 0.115807 3 6 0 -0.731622 -1.294499 0.116020 4 6 0 -0.628363 -0.669268 1.488148 5 1 0 -0.560658 1.277978 2.385871 6 1 0 -0.560640 -1.277721 2.386089 7 6 0 0.434940 0.776452 -0.761819 8 1 0 0.336292 1.186832 -1.774236 9 6 0 0.435131 -0.776554 -0.761606 10 1 0 0.336705 -1.187229 -1.773924 11 1 0 -0.712394 -2.387566 0.150523 12 1 0 -0.712678 2.387444 0.150139 13 6 0 -2.038471 -0.778332 -0.556308 14 1 0 -2.103191 -1.168374 -1.579976 15 1 0 -2.902962 -1.170020 -0.012215 16 6 0 -2.038671 0.777921 -0.556262 17 1 0 -2.103800 1.167995 -1.579886 18 1 0 -2.903081 1.169345 -0.011854 19 8 0 1.727091 -1.142808 -0.282371 20 8 0 1.726905 1.143128 -0.282888 21 6 0 2.342538 0.000353 0.275726 22 1 0 3.404514 0.000388 0.002109 23 1 0 2.236948 0.000567 1.370327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511403 0.000000 3 C 2.397885 2.588866 0.000000 4 C 1.338633 2.397891 1.511394 0.000000 5 H 1.086785 2.276565 3.434980 2.145287 0.000000 6 H 2.145281 3.434984 2.276561 1.086784 2.555698 7 C 2.490755 1.549103 2.533832 2.878032 3.339265 8 H 3.441029 2.173619 3.297045 3.875411 4.256679 9 C 2.877938 2.533827 1.549131 2.490768 3.888356 10 H 3.875386 3.297133 2.173642 3.441040 4.917967 11 H 3.337788 3.682149 1.093781 2.179186 4.296047 12 H 2.179190 1.093782 3.682149 3.337793 2.500504 13 C 2.874655 2.540716 1.557661 2.485980 3.881850 14 H 3.868483 3.289608 2.184837 3.440582 4.908359 15 H 3.287553 3.286881 2.178682 2.770494 4.150891 16 C 2.485955 1.557669 2.540721 2.874532 3.330274 17 H 3.440604 2.184893 3.289809 3.868498 4.256831 18 H 2.770218 2.178631 3.286656 3.287072 3.353779 19 O 3.459240 3.484891 2.495395 2.984483 4.267729 20 O 2.984590 2.495398 3.485041 3.459572 3.517585 21 C 3.277707 3.339392 3.339552 3.277897 3.809670 22 H 4.349642 4.335472 4.335588 4.349810 4.799702 23 H 2.944656 3.472916 3.473167 2.944922 3.238781 6 7 8 9 10 6 H 0.000000 7 C 3.888461 0.000000 8 H 4.918009 1.096873 0.000000 9 C 3.339269 1.553007 2.211351 0.000000 10 H 4.256657 2.211346 2.374061 1.096872 0.000000 11 H 2.500509 3.487084 4.192942 2.178108 2.498983 12 H 4.296047 2.178070 2.499005 3.487067 4.193031 13 C 3.330327 2.928711 3.314320 2.482107 2.700230 14 H 4.256888 3.300582 3.396441 2.695614 2.447665 15 H 3.354092 3.936019 4.376326 3.443729 3.687730 16 C 3.881710 2.482137 2.700206 2.928866 3.314653 17 H 4.908342 2.695875 2.447892 3.301064 3.397175 18 H 4.150336 3.443718 3.687795 3.936027 4.376590 19 O 3.517470 2.362855 3.096322 1.425822 2.039578 20 O 4.268116 1.425833 2.039567 2.362844 3.096193 21 C 3.809927 2.306027 3.104046 2.306045 3.103995 22 H 4.799935 3.162947 3.738587 3.162931 3.738473 23 H 3.239180 2.897461 3.861087 2.897516 3.861101 11 12 13 14 15 11 H 0.000000 12 H 4.775011 0.000000 13 C 2.201755 3.504131 0.000000 14 H 2.532858 4.191738 1.097368 0.000000 15 H 2.511471 4.180819 1.093984 1.759974 0.000000 16 C 3.504122 2.201777 1.556254 2.200050 2.199423 17 H 4.191937 2.532837 2.200038 2.336369 2.926186 18 H 4.180561 2.511548 2.199415 2.926390 2.339364 19 O 2.772708 4.313029 3.793065 4.044193 4.638008 20 O 4.313216 2.772617 4.236133 4.657802 5.182624 21 C 3.879490 3.879217 4.526794 4.957223 5.382188 22 H 4.761648 4.761431 5.526691 5.848403 6.415162 23 H 3.986191 3.985766 4.753715 5.376571 5.449804 16 17 18 19 20 16 C 0.000000 17 H 1.097362 0.000000 18 H 1.093982 1.759993 0.000000 19 O 4.236175 4.658227 5.182444 0.000000 20 O 3.793109 4.044394 4.637987 2.285936 0.000000 21 C 4.526788 4.957480 5.381985 1.413175 1.413149 22 H 5.526716 5.848721 6.415014 2.049774 2.049744 23 H 4.753624 5.376685 5.449437 2.073323 2.073334 21 22 23 21 C 0.000000 22 H 1.096658 0.000000 23 H 1.099683 1.798676 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 0.636729 -0.669179 1.480526 2 6 0 0.730895 -1.294426 0.107742 3 6 0 0.731046 1.294440 0.107516 4 6 0 0.636920 0.669454 1.480412 5 1 0 0.575002 -1.277631 2.378900 6 1 0 0.575299 1.278068 2.378684 7 6 0 -0.441633 -0.776515 -0.762123 8 1 0 -0.349831 -1.187079 -1.775109 9 6 0 -0.441633 0.776492 -0.762174 10 1 0 -0.349951 1.186983 -1.775199 11 1 0 0.712185 2.387516 0.141961 12 1 0 0.711881 -2.387494 0.142388 13 6 0 2.033291 0.777998 -0.573478 14 1 0 2.091189 1.167859 -1.597623 15 1 0 2.901461 1.169671 -0.035265 16 6 0 2.033301 -0.778255 -0.573169 17 1 0 2.091512 -1.168510 -1.597140 18 1 0 2.901297 -1.169693 -0.034506 19 8 0 -1.730303 1.142986 -0.274342 20 8 0 -1.730401 -1.142950 -0.274472 21 6 0 -2.342131 -0.000004 0.288066 22 1 0 -3.405919 0.000045 0.021581 23 1 0 -2.229198 -0.000046 1.381935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400939 1.1611998 1.0588877 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8113200002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000680 0.000017 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700804 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121467 0.000141469 -0.000074917 2 6 -0.000093407 0.000003522 0.000346859 3 6 -0.000096140 -0.000002188 0.000339950 4 6 0.000143815 -0.000139208 -0.000074044 5 1 -0.000002762 -0.000024714 -0.000076140 6 1 -0.000003407 0.000023883 -0.000076279 7 6 0.000256489 0.000260985 -0.000249524 8 1 0.000015103 0.000033960 -0.000068076 9 6 0.000244024 -0.000263825 -0.000239328 10 1 0.000014376 -0.000034959 -0.000069196 11 1 -0.000003718 -0.000090789 -0.000029347 12 1 -0.000006261 0.000090539 -0.000029376 13 6 0.000248503 0.000137040 -0.000059893 14 1 -0.000039898 -0.000045185 -0.000024436 15 1 -0.000017861 -0.000070326 0.000045953 16 6 0.000254863 -0.000139951 -0.000054918 17 1 -0.000037909 0.000049091 -0.000025324 18 1 -0.000020789 0.000070747 0.000042387 19 8 -0.000522608 -0.000194210 0.000162856 20 8 -0.000531151 0.000201446 0.000160497 21 6 0.000249547 -0.000008018 0.000266146 22 1 -0.000060766 -0.000000439 -0.000271857 23 1 -0.000111511 0.000001130 0.000058007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531151 RMS 0.000164759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388705 RMS 0.000088602 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.10D-05 DEPred=-3.13D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 8.4853D-01 1.2689D-01 Trust test= 9.91D-01 RLast= 4.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01044 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05551 0.06534 0.06856 Eigenvalues --- 0.07468 0.07565 0.07737 0.07812 0.08225 Eigenvalues --- 0.08375 0.08838 0.09667 0.10131 0.10203 Eigenvalues --- 0.11744 0.12147 0.12400 0.15072 0.16000 Eigenvalues --- 0.16866 0.18519 0.21776 0.23586 0.24240 Eigenvalues --- 0.25356 0.25542 0.27292 0.28064 0.28749 Eigenvalues --- 0.29821 0.32507 0.32902 0.33009 0.33084 Eigenvalues --- 0.33182 0.33200 0.33344 0.33375 0.33766 Eigenvalues --- 0.33933 0.34896 0.35911 0.36210 0.36247 Eigenvalues --- 0.37250 0.39066 0.51369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.03018600D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98541 0.03402 -0.01943 Iteration 1 RMS(Cart)= 0.00127693 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85614 -0.00012 -0.00001 -0.00065 -0.00066 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92738 -0.00010 -0.00007 0.00028 0.00022 2.92760 R5 2.06695 0.00009 -0.00003 0.00035 0.00033 2.06727 R6 2.94357 -0.00012 -0.00003 -0.00026 -0.00029 2.94328 R7 2.85612 -0.00012 -0.00001 -0.00064 -0.00065 2.85547 R8 2.92743 -0.00011 -0.00006 0.00025 0.00018 2.92762 R9 2.06695 0.00009 -0.00003 0.00035 0.00033 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R13 2.93476 0.00025 0.00001 0.00176 0.00177 2.93653 R14 2.69443 -0.00039 -0.00026 -0.00113 -0.00139 2.69305 R15 2.07279 0.00008 -0.00001 0.00037 0.00037 2.07316 R16 2.69441 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07385 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94089 0.00007 0.00011 -0.00035 -0.00024 2.94066 R20 2.07371 0.00004 -0.00003 0.00015 0.00013 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R22 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R23 2.67046 0.00022 -0.00027 0.00044 0.00017 2.67064 R24 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R25 2.07810 0.00007 0.00010 0.00042 0.00052 2.07862 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00018 0.00004 0.00022 2.12109 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A4 1.90134 -0.00006 -0.00003 -0.00083 -0.00086 1.90048 A5 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A6 1.88815 0.00005 0.00006 0.00072 0.00077 1.88892 A7 1.91637 0.00002 0.00004 -0.00009 -0.00005 1.91632 A8 1.85107 -0.00005 -0.00014 -0.00008 -0.00022 1.85085 A9 1.93857 0.00003 0.00000 -0.00003 -0.00003 1.93854 A10 1.90134 -0.00006 -0.00003 -0.00085 -0.00089 1.90045 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88819 0.00005 0.00006 0.00071 0.00076 1.88895 A13 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A14 1.85102 -0.00005 -0.00014 -0.00003 -0.00017 1.85085 A15 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16510 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A18 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A19 1.90720 0.00010 -0.00013 0.00093 0.00079 1.90799 A20 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A21 1.98906 -0.00024 -0.00004 -0.00205 -0.00210 1.98697 A22 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A23 1.87057 0.00008 0.00029 0.00065 0.00094 1.87152 A24 1.83072 0.00009 -0.00003 0.00007 0.00004 1.83076 A25 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.90720 0.00010 -0.00013 0.00094 0.00080 1.90800 A27 1.98904 -0.00024 -0.00005 -0.00207 -0.00211 1.98693 A28 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A31 1.91170 0.00000 -0.00008 0.00026 0.00018 1.91188 A32 1.90675 -0.00006 -0.00009 -0.00032 -0.00041 1.90634 A33 1.90866 0.00003 0.00002 0.00021 0.00023 1.90889 A34 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A35 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93677 A37 1.90864 0.00003 0.00002 0.00022 0.00024 1.90888 A38 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91191 A39 1.90667 -0.00006 -0.00009 -0.00028 -0.00037 1.90630 A40 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A42 1.86515 -0.00001 0.00010 -0.00028 -0.00017 1.86497 A43 1.89607 -0.00012 -0.00003 0.00094 0.00090 1.89697 A44 1.89606 -0.00012 -0.00003 0.00094 0.00090 1.89696 A45 1.88422 0.00010 0.00009 0.00054 0.00063 1.88485 A46 1.89993 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A47 1.92991 -0.00005 0.00010 -0.00012 -0.00003 1.92988 A48 1.89992 -0.00009 0.00014 -0.00087 -0.00073 1.89919 A49 1.92995 -0.00005 0.00010 -0.00015 -0.00005 1.92990 A50 1.91913 0.00019 -0.00055 0.00143 0.00087 1.92000 D1 -0.99556 -0.00003 0.00007 -0.00072 -0.00065 -0.99620 D2 -3.12531 -0.00001 0.00000 -0.00020 -0.00020 -3.12551 D3 1.00926 -0.00010 -0.00009 -0.00086 -0.00094 1.00832 D4 2.14608 0.00000 0.00007 -0.00079 -0.00072 2.14535 D5 0.01632 0.00002 0.00000 -0.00028 -0.00028 0.01604 D6 -2.13229 -0.00006 -0.00008 -0.00093 -0.00102 -2.13331 D7 0.00016 0.00000 -0.00001 -0.00014 -0.00015 0.00001 D8 3.14156 0.00004 0.00000 -0.00002 -0.00003 3.14153 D9 -3.14147 -0.00004 -0.00001 -0.00006 -0.00007 -3.14155 D10 -0.00008 0.00000 0.00000 0.00006 0.00005 -0.00002 D11 3.09188 0.00004 -0.00026 0.00173 0.00147 3.09335 D12 0.94497 0.00001 -0.00005 0.00052 0.00047 0.94544 D13 -1.09946 0.00005 -0.00002 0.00188 0.00186 -1.09760 D14 -1.03271 0.00003 -0.00017 0.00147 0.00130 -1.03141 D15 3.10356 0.00000 0.00004 0.00026 0.00030 3.10386 D16 1.05914 0.00004 0.00007 0.00161 0.00169 1.06082 D17 1.06316 0.00004 -0.00023 0.00134 0.00111 1.06427 D18 -1.08375 0.00001 -0.00002 0.00013 0.00011 -1.08364 D19 -3.12817 0.00005 0.00001 0.00149 0.00150 -3.12668 D20 -0.95610 0.00009 0.00010 0.00094 0.00103 -0.95507 D21 -3.07893 0.00003 0.00014 0.00040 0.00054 -3.07839 D22 1.16677 0.00008 0.00011 0.00077 0.00088 1.16765 D23 1.08150 0.00002 0.00002 0.00029 0.00030 1.08180 D24 -1.04132 -0.00004 0.00006 -0.00026 -0.00020 -1.04152 D25 -3.07881 0.00000 0.00003 0.00012 0.00015 -3.07866 D26 -3.12033 0.00002 -0.00002 0.00012 0.00009 -3.12024 D27 1.04003 -0.00004 0.00002 -0.00043 -0.00040 1.03963 D28 -0.99746 0.00000 -0.00001 -0.00005 -0.00006 -0.99752 D29 0.99536 0.00003 -0.00005 0.00090 0.00085 0.99621 D30 -2.14604 0.00000 -0.00006 0.00079 0.00073 -2.14531 D31 3.12514 0.00002 0.00002 0.00034 0.00036 3.12550 D32 -0.01626 -0.00002 0.00001 0.00022 0.00023 -0.01603 D33 -1.00942 0.00010 0.00010 0.00101 0.00111 -1.00831 D34 2.13236 0.00006 0.00009 0.00090 0.00099 2.13335 D35 -0.94514 -0.00001 0.00005 -0.00046 -0.00041 -0.94554 D36 -3.09202 -0.00005 0.00026 -0.00169 -0.00143 -3.09346 D37 1.09929 -0.00005 0.00002 -0.00183 -0.00181 1.09748 D38 -3.10375 0.00000 -0.00003 -0.00016 -0.00020 -3.10395 D39 1.03254 -0.00003 0.00018 -0.00140 -0.00122 1.03132 D40 -1.05933 -0.00004 -0.00007 -0.00153 -0.00160 -1.06093 D41 1.08360 -0.00001 0.00003 -0.00007 -0.00004 1.08355 D42 -1.06329 -0.00004 0.00023 -0.00130 -0.00107 -1.06436 D43 3.12803 -0.00005 -0.00001 -0.00144 -0.00145 3.12657 D44 3.07860 -0.00004 -0.00013 -0.00021 -0.00034 3.07827 D45 -1.16713 -0.00008 -0.00010 -0.00056 -0.00066 -1.16779 D46 0.95581 -0.00009 -0.00009 -0.00076 -0.00085 0.95496 D47 1.04101 0.00004 -0.00005 0.00045 0.00041 1.04142 D48 3.07846 0.00000 -0.00002 0.00011 0.00009 3.07854 D49 -1.08179 -0.00002 0.00000 -0.00010 -0.00010 -1.08189 D50 -1.04033 0.00004 -0.00001 0.00061 0.00061 -1.03972 D51 0.99712 0.00000 0.00001 0.00027 0.00028 0.99740 D52 3.12006 -0.00002 0.00003 0.00006 0.00009 3.12015 D53 0.00014 0.00000 0.00000 -0.00006 -0.00007 0.00007 D54 2.11881 0.00011 -0.00022 0.00137 0.00115 2.11996 D55 -2.14143 0.00023 0.00004 0.00248 0.00253 -2.13890 D56 -2.11855 -0.00011 0.00021 -0.00148 -0.00127 -2.11982 D57 0.00012 0.00000 0.00000 -0.00004 -0.00005 0.00007 D58 2.02306 0.00013 0.00026 0.00107 0.00133 2.02439 D59 2.14174 -0.00023 -0.00005 -0.00260 -0.00265 2.13909 D60 -2.02278 -0.00013 -0.00027 -0.00116 -0.00142 -2.02421 D61 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D62 1.85734 -0.00004 -0.00001 0.00198 0.00197 1.85931 D63 -2.31348 -0.00001 -0.00001 0.00232 0.00231 -2.31116 D64 -0.23338 0.00004 -0.00003 0.00337 0.00335 -0.23004 D65 -1.85759 0.00004 0.00001 -0.00189 -0.00188 -1.85947 D66 0.23311 -0.00004 0.00003 -0.00329 -0.00326 0.22985 D67 2.31322 0.00001 0.00001 -0.00224 -0.00223 2.31099 D68 0.00023 0.00000 -0.00001 -0.00014 -0.00015 0.00008 D69 2.10947 0.00004 -0.00010 0.00040 0.00031 2.10978 D70 -2.10435 0.00005 0.00006 0.00013 0.00019 -2.10416 D71 -2.10894 -0.00004 0.00007 -0.00073 -0.00066 -2.10960 D72 0.00030 0.00000 -0.00001 -0.00019 -0.00020 0.00010 D73 2.06967 0.00000 0.00014 -0.00046 -0.00032 2.06935 D74 2.10491 -0.00005 -0.00007 -0.00048 -0.00055 2.10436 D75 -2.06903 -0.00001 -0.00016 0.00007 -0.00009 -2.06912 D76 0.00034 0.00000 0.00000 -0.00021 -0.00021 0.00013 D77 -0.38956 0.00005 -0.00008 0.00560 0.00552 -0.38404 D78 -2.44936 0.00016 -0.00037 0.00681 0.00644 -2.44292 D79 1.72379 0.00001 0.00016 0.00568 0.00584 1.72963 D80 0.38967 -0.00005 0.00008 -0.00563 -0.00556 0.38412 D81 2.44948 -0.00016 0.00037 -0.00684 -0.00647 2.44301 D82 -1.72365 -0.00001 -0.00016 -0.00573 -0.00589 -1.72954 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005967 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-5.108260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627476 0.669435 1.487366 2 6 0 -0.732263 1.294611 0.115703 3 6 0 -0.732051 -1.294725 0.115894 4 6 0 -0.627371 -0.669336 1.487463 5 1 0 -0.558920 1.277570 2.385294 6 1 0 -0.558699 -1.277325 2.385480 7 6 0 0.434738 0.776949 -0.761915 8 1 0 0.337440 1.187935 -1.774423 9 6 0 0.434909 -0.776993 -0.761756 10 1 0 0.337777 -1.188210 -1.774189 11 1 0 -0.713044 -2.387974 0.150272 12 1 0 -0.713440 2.387868 0.149927 13 6 0 -2.038505 -0.778278 -0.556642 14 1 0 -2.103525 -1.168613 -1.580247 15 1 0 -2.903031 -1.169892 -0.012292 16 6 0 -2.038668 0.777850 -0.556698 17 1 0 -2.103872 1.168099 -1.580322 18 1 0 -2.903209 1.169319 -0.012269 19 8 0 1.724918 -1.143132 -0.279352 20 8 0 1.724728 1.143459 -0.279731 21 6 0 2.341721 0.000312 0.276852 22 1 0 3.402760 0.000365 -0.001017 23 1 0 2.239491 0.000472 1.372047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511054 0.000000 3 C 2.397874 2.589336 0.000000 4 C 1.338771 2.397876 1.511050 0.000000 5 H 1.086647 2.276265 3.434655 2.145047 0.000000 6 H 2.145044 3.434656 2.276264 1.086647 2.554894 7 C 2.489803 1.549219 2.534517 2.877414 3.338098 8 H 3.440810 2.174448 3.298593 3.875593 4.256142 9 C 2.877389 2.534515 1.549229 2.489782 3.887525 10 H 3.875603 3.298648 2.174463 3.440801 4.917869 11 H 3.338097 3.682797 1.093954 2.179251 4.295962 12 H 2.179253 1.093954 3.682797 3.338099 2.500701 13 C 2.874864 2.540705 1.557512 2.486268 3.882096 14 H 3.868771 3.289996 2.184889 3.440806 4.908679 15 H 3.287895 3.286699 2.178342 2.771001 4.151306 16 C 2.486245 1.557517 2.540708 2.874839 3.330870 17 H 3.440802 2.184907 3.290068 3.868788 4.257343 18 H 2.770875 2.178320 3.286620 3.287747 3.354954 19 O 3.455496 3.483733 2.493169 2.979829 4.263338 20 O 2.979966 2.493195 3.483823 3.455658 3.512178 21 C 3.275546 3.339245 3.339326 3.275594 3.806657 22 H 4.348073 4.334410 4.334465 4.348107 4.797983 23 H 2.946236 3.476279 3.476423 2.946331 3.238634 6 7 8 9 10 6 H 0.000000 7 C 3.887551 0.000000 8 H 4.917862 1.097065 0.000000 9 C 3.338065 1.553942 2.212677 0.000000 10 H 4.256109 2.212680 2.376145 1.097067 0.000000 11 H 2.500704 3.488011 4.194651 2.178268 2.499442 12 H 4.295960 2.178262 2.499462 3.488010 4.194712 13 C 3.330909 2.928787 3.315736 2.481904 2.701329 14 H 4.257381 3.301160 3.398432 2.695726 2.449072 15 H 3.355108 3.936093 4.377798 3.443532 3.688829 16 C 3.882070 2.481904 2.701280 2.928851 3.315896 17 H 4.908690 2.695798 2.449097 3.301340 3.398739 18 H 4.151143 3.443517 3.688813 3.936102 4.377933 19 O 3.512014 2.363079 3.097451 1.425094 2.039787 20 O 4.263518 1.425099 2.039768 2.363074 3.097373 21 C 3.806718 2.306249 3.104081 2.306261 3.104053 22 H 4.798022 3.160887 3.735168 3.160878 3.735100 23 H 3.238777 2.900662 3.863695 2.900704 3.863714 11 12 13 14 15 11 H 0.000000 12 H 4.775841 0.000000 13 C 2.201748 3.504214 0.000000 14 H 2.532779 4.192182 1.097432 0.000000 15 H 2.511214 4.180703 1.094114 1.760027 0.000000 16 C 3.504215 2.201750 1.556128 2.200131 2.199364 17 H 4.192256 2.532765 2.200131 2.336712 2.926359 18 H 4.180619 2.511226 2.199362 2.926428 2.339211 19 O 2.770897 4.312520 3.791221 4.043507 4.635726 20 O 4.312616 2.770889 4.234581 4.657525 5.180664 21 C 3.879629 3.879503 4.526289 4.957359 5.381488 22 H 4.760977 4.760888 5.524705 5.846337 6.413473 23 H 3.989345 3.989115 4.756841 5.380017 5.452677 16 17 18 19 20 16 C 0.000000 17 H 1.097429 0.000000 18 H 1.094113 1.760038 0.000000 19 O 4.234580 4.657675 5.180572 0.000000 20 O 3.791244 4.043553 4.635732 2.286590 0.000000 21 C 4.526276 4.957431 5.381399 1.413249 1.413241 22 H 5.524708 5.846435 6.413410 2.049442 2.049423 23 H 4.756786 5.380022 5.452513 2.073580 2.073588 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099956 1.799583 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 0.633722 -0.669276 1.480166 2 6 0 0.730863 -1.294661 0.108036 3 6 0 0.730936 1.294675 0.107852 4 6 0 0.633766 0.669495 1.480068 5 1 0 0.570060 -1.277273 2.378547 6 1 0 0.570121 1.277621 2.378363 7 6 0 -0.440911 -0.776997 -0.763198 8 1 0 -0.349252 -1.188140 -1.776169 9 6 0 -0.440910 0.776946 -0.763264 10 1 0 -0.349326 1.188005 -1.776278 11 1 0 0.712240 2.387931 0.142176 12 1 0 0.712109 -2.387911 0.142521 13 6 0 2.033599 0.777986 -0.571814 14 1 0 2.093007 1.168166 -1.595820 15 1 0 2.901162 1.169582 -0.032305 16 6 0 2.033590 -0.778142 -0.571646 17 1 0 2.093097 -1.168546 -1.595558 18 1 0 2.901083 -1.169629 -0.031943 19 8 0 -1.728194 1.143296 -0.273796 20 8 0 -1.728258 -1.143294 -0.273844 21 6 0 -2.342042 0.000002 0.285973 22 1 0 -3.404600 0.000026 0.013969 23 1 0 -2.233764 -0.000012 1.380586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400879 1.1621996 1.0594399 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9018830693 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000439 -0.000007 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707213 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025428 -0.000096951 0.000004292 2 6 -0.000080137 0.000027571 -0.000000216 3 6 -0.000075446 -0.000026868 -0.000003925 4 6 0.000024334 0.000097968 0.000006544 5 1 0.000012406 0.000044840 -0.000012022 6 1 0.000011268 -0.000045290 -0.000012066 7 6 -0.000021137 -0.000054557 -0.000171338 8 1 0.000001567 -0.000042940 0.000021905 9 6 -0.000027752 0.000053478 -0.000167227 10 1 0.000002454 0.000043168 0.000022502 11 1 0.000004537 0.000022838 -0.000016843 12 1 0.000004689 -0.000023045 -0.000017215 13 6 0.000059156 0.000033955 0.000039483 14 1 -0.000010316 -0.000025182 0.000014449 15 1 0.000007402 -0.000023299 -0.000015611 16 6 0.000061832 -0.000034634 0.000042390 17 1 -0.000010454 0.000026161 0.000013734 18 1 0.000006150 0.000023337 -0.000017659 19 8 -0.000126332 -0.000132427 0.000147979 20 8 -0.000131375 0.000133657 0.000149571 21 6 0.000419152 -0.000001574 0.000186821 22 1 -0.000082846 -0.000000595 -0.000079278 23 1 -0.000074579 0.000000387 -0.000136270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419152 RMS 0.000083991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135520 RMS 0.000032906 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.41D-06 DEPred=-5.11D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5470D-02 Trust test= 1.25D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00721 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02960 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06676 Eigenvalues --- 0.07456 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08779 0.09215 0.10140 0.10346 Eigenvalues --- 0.11746 0.12151 0.12553 0.15297 0.16000 Eigenvalues --- 0.16853 0.18523 0.21849 0.23898 0.24238 Eigenvalues --- 0.25542 0.25943 0.27252 0.28065 0.28828 Eigenvalues --- 0.29991 0.32697 0.32902 0.33009 0.33078 Eigenvalues --- 0.33186 0.33202 0.33357 0.33376 0.33869 Eigenvalues --- 0.34481 0.35564 0.35923 0.36210 0.37143 Eigenvalues --- 0.39073 0.39485 0.52171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.51141658D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40016 -0.36026 -0.06333 0.02343 Iteration 1 RMS(Cart)= 0.00122781 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92760 -0.00001 0.00024 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R6 2.94328 -0.00007 -0.00004 -0.00032 -0.00036 2.94292 R7 2.85547 0.00000 -0.00029 0.00009 -0.00019 2.85528 R8 2.92762 -0.00001 0.00022 -0.00004 0.00019 2.92781 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93653 -0.00006 0.00076 -0.00057 0.00019 2.93672 R14 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69277 R15 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R16 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R17 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94066 0.00001 -0.00025 0.00005 -0.00020 2.94046 R20 2.07384 0.00000 0.00009 -0.00005 0.00004 2.07388 R21 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67064 0.00014 0.00036 0.00009 0.00045 2.67109 R24 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 R25 2.07862 -0.00013 0.00015 -0.00039 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16467 0.00005 0.00001 0.00015 0.00016 2.16484 A4 1.90048 -0.00003 -0.00030 -0.00033 -0.00063 1.89985 A5 1.96479 0.00001 0.00006 0.00014 0.00020 1.96499 A6 1.88892 0.00001 0.00024 0.00016 0.00040 1.88932 A7 1.91632 0.00000 -0.00007 -0.00013 -0.00020 1.91612 A8 1.85085 0.00002 0.00010 0.00017 0.00027 1.85112 A9 1.93854 0.00000 -0.00002 -0.00002 -0.00004 1.93850 A10 1.90045 -0.00003 -0.00031 -0.00031 -0.00062 1.89984 A11 1.96479 0.00001 0.00006 0.00014 0.00019 1.96499 A12 1.88895 0.00001 0.00023 0.00014 0.00037 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00012 0.00017 0.00029 1.85114 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A18 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A19 1.90799 0.00003 0.00047 0.00003 0.00050 1.90849 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98697 -0.00007 -0.00071 -0.00049 -0.00120 1.98577 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95483 A23 1.87152 0.00003 0.00003 0.00060 0.00064 1.87215 A24 1.83076 0.00003 0.00003 0.00016 0.00019 1.83095 A25 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A26 1.90800 0.00003 0.00048 0.00003 0.00051 1.90851 A27 1.98693 -0.00007 -0.00072 -0.00047 -0.00119 1.98574 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A30 1.87154 0.00003 0.00003 0.00059 0.00062 1.87216 A31 1.91188 -0.00001 0.00017 -0.00025 -0.00008 1.91180 A32 1.90634 -0.00001 -0.00002 -0.00009 -0.00010 1.90623 A33 1.90889 0.00000 0.00006 -0.00001 0.00006 1.90895 A34 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93677 0.00002 -0.00013 0.00028 0.00015 1.93693 A37 1.90888 0.00000 0.00007 0.00000 0.00007 1.90895 A38 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91179 A39 1.90630 -0.00001 0.00001 -0.00007 -0.00007 1.90624 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86497 -0.00001 -0.00018 -0.00012 -0.00029 1.86468 A43 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A44 1.89696 0.00001 0.00050 0.00060 0.00108 1.89805 A45 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A46 1.89921 0.00002 -0.00042 0.00049 0.00007 1.89928 A47 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A48 1.89919 0.00002 -0.00042 0.00049 0.00008 1.89927 A49 1.92990 -0.00004 -0.00013 -0.00061 -0.00074 1.92916 A50 1.92000 0.00009 0.00093 0.00018 0.00111 1.92111 D1 -0.99620 -0.00002 -0.00036 -0.00022 -0.00058 -0.99678 D2 -3.12551 0.00000 -0.00009 0.00008 -0.00001 -3.12553 D3 1.00832 -0.00001 -0.00028 -0.00010 -0.00038 1.00794 D4 2.14535 -0.00002 -0.00042 -0.00076 -0.00118 2.14417 D5 0.01604 0.00000 -0.00015 -0.00046 -0.00062 0.01543 D6 -2.13331 -0.00001 -0.00034 -0.00065 -0.00098 -2.13429 D7 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 D8 3.14153 0.00000 -0.00004 -0.00056 -0.00060 3.14093 D9 -3.14155 0.00000 0.00002 0.00060 0.00062 -3.14093 D10 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D11 3.09335 0.00001 0.00085 -0.00017 0.00069 3.09404 D12 0.94544 0.00002 0.00025 0.00025 0.00050 0.94594 D13 -1.09760 0.00002 0.00076 0.00030 0.00106 -1.09654 D14 -1.03141 0.00000 0.00068 -0.00029 0.00039 -1.03102 D15 3.10386 0.00001 0.00007 0.00013 0.00020 3.10406 D16 1.06082 0.00000 0.00058 0.00018 0.00076 1.06159 D17 1.06427 0.00000 0.00067 -0.00028 0.00039 1.06466 D18 -1.08364 0.00001 0.00007 0.00013 0.00021 -1.08343 D19 -3.12668 0.00001 0.00058 0.00019 0.00077 -3.12591 D20 -0.95507 0.00001 0.00030 0.00005 0.00036 -0.95471 D21 -3.07839 0.00000 0.00008 0.00002 0.00009 -3.07830 D22 1.16765 0.00002 0.00020 0.00035 0.00055 1.16820 D23 1.08180 -0.00001 0.00012 -0.00016 -0.00005 1.08176 D24 -1.04152 -0.00002 -0.00011 -0.00020 -0.00031 -1.04183 D25 -3.07866 0.00000 0.00001 0.00014 0.00015 -3.07851 D26 -3.12024 -0.00001 0.00008 -0.00022 -0.00014 -3.12038 D27 1.03963 -0.00002 -0.00014 -0.00026 -0.00040 1.03922 D28 -0.99752 0.00001 -0.00002 0.00008 0.00005 -0.99746 D29 0.99621 0.00002 0.00041 0.00015 0.00057 0.99678 D30 -2.14531 0.00002 0.00041 0.00074 0.00115 -2.14416 D31 3.12550 0.00000 0.00013 -0.00012 0.00001 3.12551 D32 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D33 -1.00831 0.00001 0.00032 0.00004 0.00035 -1.00795 D34 2.13335 0.00000 0.00031 0.00062 0.00093 2.13429 D35 -0.94554 -0.00002 -0.00023 -0.00022 -0.00044 -0.94599 D36 -3.09346 -0.00001 -0.00083 0.00020 -0.00063 -3.09409 D37 1.09748 -0.00002 -0.00074 -0.00026 -0.00100 1.09648 D38 -3.10395 -0.00001 -0.00004 -0.00011 -0.00015 -3.10410 D39 1.03132 0.00000 -0.00065 0.00031 -0.00034 1.03099 D40 -1.06093 0.00000 -0.00055 -0.00015 -0.00070 -1.06163 D41 1.08355 -0.00001 -0.00005 -0.00012 -0.00017 1.08339 D42 -1.06436 0.00000 -0.00066 0.00030 -0.00036 -1.06472 D43 3.12657 -0.00001 -0.00056 -0.00016 -0.00072 3.12585 D44 3.07827 0.00000 0.00000 0.00004 0.00003 3.07830 D45 -1.16779 -0.00002 -0.00011 -0.00029 -0.00040 -1.16820 D46 0.95496 -0.00001 -0.00023 -0.00001 -0.00024 0.95471 D47 1.04142 0.00002 0.00018 0.00024 0.00042 1.04184 D48 3.07854 0.00000 0.00008 -0.00009 -0.00002 3.07853 D49 -1.08189 0.00001 -0.00005 0.00019 0.00015 -1.08175 D50 -1.03972 0.00002 0.00022 0.00029 0.00051 -1.03922 D51 0.99740 -0.00001 0.00011 -0.00004 0.00007 0.99747 D52 3.12015 0.00001 -0.00001 0.00024 0.00023 3.12038 D53 0.00007 0.00000 -0.00002 -0.00001 -0.00004 0.00003 D54 2.11996 0.00002 0.00069 -0.00018 0.00051 2.12047 D55 -2.13890 0.00006 0.00090 0.00041 0.00131 -2.13760 D56 -2.11982 -0.00002 -0.00073 0.00016 -0.00057 -2.12038 D57 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D58 2.02439 0.00004 0.00019 0.00058 0.00078 2.02517 D59 2.13909 -0.00006 -0.00094 -0.00046 -0.00140 2.13769 D60 -2.02421 -0.00004 -0.00022 -0.00063 -0.00085 -2.02506 D61 0.00011 0.00000 -0.00002 -0.00003 -0.00005 0.00006 D62 1.85931 0.00002 0.00098 0.00207 0.00305 1.86236 D63 -2.31116 0.00003 0.00115 0.00222 0.00338 -2.30778 D64 -0.23004 0.00003 0.00155 0.00215 0.00370 -0.22634 D65 -1.85947 -0.00002 -0.00095 -0.00203 -0.00298 -1.86245 D66 0.22985 -0.00003 -0.00151 -0.00209 -0.00361 0.22624 D67 2.31099 -0.00003 -0.00112 -0.00218 -0.00331 2.30769 D68 0.00008 0.00000 -0.00005 -0.00002 -0.00007 0.00000 D69 2.10978 0.00000 0.00022 -0.00025 -0.00002 2.10975 D70 -2.10416 0.00000 -0.00003 -0.00011 -0.00014 -2.10429 D71 -2.10960 0.00000 -0.00035 0.00019 -0.00016 -2.10976 D72 0.00010 0.00000 -0.00007 -0.00003 -0.00011 -0.00001 D73 2.06935 0.00000 -0.00032 0.00010 -0.00022 2.06913 D74 2.10436 0.00000 -0.00011 0.00004 -0.00007 2.10429 D75 -2.06912 0.00000 0.00017 -0.00018 -0.00002 -2.06914 D76 0.00013 0.00000 -0.00009 -0.00004 -0.00013 -0.00001 D77 -0.38404 0.00007 0.00261 0.00364 0.00624 -0.37780 D78 -2.44292 0.00007 0.00326 0.00273 0.00599 -2.43692 D79 1.72963 -0.00003 0.00246 0.00258 0.00503 1.73466 D80 0.38412 -0.00007 -0.00262 -0.00366 -0.00628 0.37784 D81 2.44301 -0.00007 -0.00328 -0.00275 -0.00604 2.43697 D82 -1.72954 0.00003 -0.00248 -0.00260 -0.00508 -1.73462 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008351 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-1.547955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627822 0.669452 1.487157 2 6 0 -0.733011 1.294591 0.115626 3 6 0 -0.732771 -1.294695 0.115806 4 6 0 -0.627702 -0.669346 1.487250 5 1 0 -0.558461 1.277719 2.384903 6 1 0 -0.558230 -1.277475 2.385082 7 6 0 0.434625 0.777020 -0.761392 8 1 0 0.338467 1.187958 -1.774048 9 6 0 0.434786 -0.777024 -0.761260 10 1 0 0.338763 -1.188151 -1.773854 11 1 0 -0.713765 -2.387983 0.149972 12 1 0 -0.714220 2.387887 0.149639 13 6 0 -2.038889 -0.778236 -0.556930 14 1 0 -2.103774 -1.168853 -1.580453 15 1 0 -2.903522 -1.169995 -0.012769 16 6 0 -2.039035 0.777787 -0.557038 17 1 0 -2.103989 1.168251 -1.580615 18 1 0 -2.903745 1.169461 -0.012936 19 8 0 1.723680 -1.143400 -0.276483 20 8 0 1.723472 1.143740 -0.276755 21 6 0 2.342878 0.000291 0.277121 22 1 0 3.402762 0.000359 -0.005064 23 1 0 2.243910 0.000408 1.372487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510947 0.000000 3 C 2.397810 2.589286 0.000000 4 C 1.338798 2.397810 1.510947 0.000000 5 H 1.086622 2.276043 3.434604 2.145143 0.000000 6 H 2.145143 3.434603 2.276043 1.086623 2.555195 7 C 2.489244 1.549327 2.534620 2.876962 3.337079 8 H 3.440642 2.174926 3.298889 3.875452 4.255515 9 C 2.876944 2.534614 1.549328 2.489232 3.886754 10 H 3.875456 3.298915 2.174937 3.440641 4.917396 11 H 3.338167 3.682784 1.093987 2.179320 4.296093 12 H 2.179320 1.093986 3.682784 3.338168 2.500627 13 C 2.874926 2.540523 1.557321 2.486358 3.882396 14 H 3.868854 3.290020 2.184669 3.440799 4.908947 15 H 3.288184 3.286607 2.178128 2.771293 4.152041 16 C 2.486362 1.557326 2.540518 2.874921 3.331223 17 H 3.440799 2.184669 3.290014 3.868848 4.257461 18 H 2.771302 2.178135 3.286604 3.288182 3.355847 19 O 3.453464 3.483228 2.492174 2.977327 4.260629 20 O 2.977401 2.492193 3.483275 3.453551 3.508504 21 C 3.276739 3.341016 3.341053 3.276763 3.806881 22 H 4.349714 4.335229 4.335252 4.349729 4.799467 23 H 2.950867 3.480900 3.480973 2.950915 3.241882 6 7 8 9 10 6 H 0.000000 7 C 3.886774 0.000000 8 H 4.917396 1.097081 0.000000 9 C 3.337064 1.554045 2.212730 0.000000 10 H 4.255504 2.212728 2.376109 1.097083 0.000000 11 H 2.500627 3.488070 4.194806 2.178233 2.499703 12 H 4.296093 2.178236 2.499710 3.488068 4.194835 13 C 3.331219 2.928976 3.316491 2.482100 2.702251 14 H 4.257460 3.301629 3.399497 2.696089 2.450258 15 H 3.355836 3.936309 4.378645 3.443685 3.689737 16 C 3.882391 2.482087 2.702197 2.928983 3.316546 17 H 4.908941 2.696062 2.450182 3.301639 3.399560 18 H 4.152039 3.443677 3.689687 3.936316 4.378700 19 O 3.508420 2.363221 3.097862 1.424951 2.040126 20 O 4.260731 1.424950 2.040118 2.363217 3.097812 21 C 3.806917 2.307217 3.104112 2.307221 3.104089 22 H 4.799491 3.159916 3.732237 3.159911 3.732192 23 H 3.241963 2.903460 3.865446 2.903482 3.865451 11 12 13 14 15 11 H 0.000000 12 H 4.775870 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532345 4.192193 1.097448 0.000000 15 H 2.510979 4.180663 1.094156 1.759895 0.000000 16 C 3.504042 2.201579 1.556023 2.200222 2.199414 17 H 4.192190 2.532341 2.200223 2.337105 2.926567 18 H 4.180665 2.510978 2.199415 2.926564 2.339456 19 O 2.769835 4.312183 3.790636 4.043562 4.634786 20 O 4.312226 2.769848 4.234129 4.657847 5.179974 21 C 3.881119 3.881071 4.527872 4.958851 5.383152 22 H 4.761723 4.761697 5.524701 5.845583 6.413969 23 H 3.993344 3.993238 4.761439 5.384179 5.457548 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094156 1.759895 0.000000 19 O 4.234111 4.657847 5.179946 0.000000 20 O 3.790639 4.043527 4.634803 2.287140 0.000000 21 C 4.527857 4.958825 5.383135 1.413476 1.413477 22 H 5.524692 5.845565 6.413960 2.049676 2.049670 23 H 4.761408 5.384134 5.457512 2.073171 2.073177 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099828 1.800162 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 0.632549 -0.669326 1.479942 2 6 0 0.731191 -1.294640 0.108005 3 6 0 0.731232 1.294646 0.107875 4 6 0 0.632574 0.669472 1.479876 5 1 0 0.567365 -1.277478 2.378080 6 1 0 0.567410 1.277717 2.377952 7 6 0 -0.440519 -0.777048 -0.763550 8 1 0 -0.349190 -1.188118 -1.776599 9 6 0 -0.440512 0.776997 -0.763603 10 1 0 -0.349229 1.187991 -1.776689 11 1 0 0.712505 2.387940 0.141999 12 1 0 0.712443 -2.387930 0.142238 13 6 0 2.034101 0.777964 -0.570961 14 1 0 2.094193 1.168452 -1.594826 15 1 0 2.901337 1.169695 -0.030938 16 6 0 2.034079 -0.778059 -0.570883 17 1 0 2.094154 -1.168653 -1.594709 18 1 0 2.901307 -1.169761 -0.030825 19 8 0 -1.727061 1.143570 -0.272787 20 8 0 -1.727102 -1.143570 -0.272786 21 6 0 -2.343761 0.000012 0.283873 22 1 0 -3.404966 0.000025 0.006697 23 1 0 -2.239620 0.000016 1.378759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404780 1.1623288 1.0593475 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9090122261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000240 -0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709197 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014128 -0.000122779 0.000037744 2 6 -0.000012272 0.000041524 -0.000103405 3 6 -0.000009656 -0.000041480 -0.000102919 4 6 0.000014325 0.000122657 0.000038049 5 1 0.000004147 0.000034001 0.000013835 6 1 0.000004125 -0.000033969 0.000013736 7 6 -0.000045596 -0.000167453 -0.000032962 8 1 -0.000001376 -0.000025231 0.000025913 9 6 -0.000047071 0.000166448 -0.000033337 10 1 -0.000001711 0.000025105 0.000026802 11 1 0.000002840 0.000043594 0.000004198 12 1 0.000003432 -0.000043515 0.000004081 13 6 -0.000019618 -0.000026681 0.000028199 14 1 -0.000002921 0.000002516 0.000007444 15 1 0.000014905 0.000007214 -0.000019391 16 6 -0.000018818 0.000027641 0.000028794 17 1 -0.000003184 -0.000002742 0.000007518 18 1 0.000015266 -0.000007330 -0.000019121 19 8 0.000066715 -0.000093350 0.000070088 20 8 0.000066229 0.000092632 0.000072190 21 6 -0.000026161 0.000001132 -0.000002108 22 1 -0.000045125 -0.000000175 -0.000008042 23 1 0.000027397 0.000000238 -0.000057305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167453 RMS 0.000050821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110807 RMS 0.000021416 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.98D-06 DEPred=-1.55D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2080D-02 Trust test= 1.28D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03042 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04637 0.04843 0.04894 Eigenvalues --- 0.04943 0.05013 0.05516 0.06535 0.06884 Eigenvalues --- 0.07493 0.07567 0.07741 0.07920 0.08388 Eigenvalues --- 0.08444 0.08789 0.09269 0.10145 0.10573 Eigenvalues --- 0.11746 0.12149 0.12700 0.15072 0.16000 Eigenvalues --- 0.16847 0.18526 0.21780 0.24093 0.24236 Eigenvalues --- 0.25542 0.25924 0.27388 0.28065 0.28661 Eigenvalues --- 0.30303 0.32826 0.32902 0.33010 0.33147 Eigenvalues --- 0.33189 0.33211 0.33374 0.33382 0.33895 Eigenvalues --- 0.34223 0.35737 0.35936 0.36210 0.37040 Eigenvalues --- 0.39089 0.39592 0.52343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.58385600D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34738 -0.40123 0.04120 0.01264 0.00002 Iteration 1 RMS(Cart)= 0.00072453 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85541 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94292 -0.00001 -0.00013 0.00003 -0.00011 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92781 -0.00002 0.00001 -0.00003 -0.00002 2.92779 R9 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00004 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00008 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67109 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00003 0.00012 0.00008 0.00019 2.16503 A4 1.89985 -0.00002 -0.00018 -0.00015 -0.00033 1.89952 A5 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85112 0.00002 0.00010 0.00017 0.00026 1.85138 A9 1.93850 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89951 A11 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85114 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00003 0.00012 0.00007 0.00019 2.16503 A18 2.12092 -0.00002 -0.00010 -0.00002 -0.00013 2.12079 A19 1.90849 0.00000 0.00013 -0.00002 0.00012 1.90861 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98577 -0.00002 -0.00034 -0.00009 -0.00044 1.98533 A22 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A23 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A24 1.83095 0.00003 0.00008 0.00020 0.00027 1.83123 A25 1.91144 0.00001 0.00000 0.00003 0.00002 1.91147 A26 1.90851 0.00000 0.00014 -0.00002 0.00011 1.90862 A27 1.98574 -0.00002 -0.00034 -0.00009 -0.00043 1.98531 A28 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A31 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00004 0.00012 0.00008 1.90631 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00000 -0.00009 1.86459 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A38 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A39 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89817 A45 1.88506 0.00004 0.00005 0.00046 0.00051 1.88557 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00010 -0.00025 -0.99703 D2 -3.12553 0.00000 0.00002 0.00006 0.00008 -3.12545 D3 1.00794 0.00001 -0.00008 0.00005 -0.00003 1.00792 D4 2.14417 -0.00001 -0.00034 -0.00013 -0.00048 2.14369 D5 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01528 D6 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13454 D7 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 D8 3.14093 0.00000 -0.00019 -0.00003 -0.00022 3.14071 D9 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D10 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D11 3.09404 0.00001 0.00019 0.00006 0.00025 3.09429 D12 0.94594 0.00002 0.00015 0.00016 0.00031 0.94625 D13 -1.09654 0.00000 0.00027 -0.00005 0.00022 -1.09631 D14 -1.03102 -0.00001 0.00009 -0.00016 -0.00006 -1.03109 D15 3.10406 0.00000 0.00005 -0.00006 0.00000 3.10406 D16 1.06159 -0.00002 0.00018 -0.00027 -0.00009 1.06150 D17 1.06466 -0.00001 0.00011 -0.00003 0.00008 1.06474 D18 -1.08343 0.00000 0.00007 0.00007 0.00014 -1.08330 D19 -3.12591 -0.00002 0.00019 -0.00014 0.00005 -3.12586 D20 -0.95471 -0.00001 0.00006 -0.00005 0.00002 -0.95469 D21 -3.07830 0.00000 -0.00001 0.00005 0.00003 -3.07826 D22 1.16820 0.00000 0.00015 -0.00006 0.00010 1.16830 D23 1.08176 -0.00002 -0.00004 -0.00010 -0.00015 1.08161 D24 -1.04183 -0.00001 -0.00012 -0.00001 -0.00013 -1.04196 D25 -3.07851 -0.00001 0.00005 -0.00012 -0.00007 -3.07858 D26 -3.12038 -0.00001 -0.00006 0.00002 -0.00005 -3.12043 D27 1.03922 0.00000 -0.00014 0.00011 -0.00003 1.03919 D28 -0.99746 0.00000 0.00003 0.00001 0.00003 -0.99743 D29 0.99678 0.00001 0.00015 0.00013 0.00028 0.99706 D30 -2.14416 0.00001 0.00033 0.00014 0.00047 -2.14369 D31 3.12551 0.00000 -0.00002 -0.00003 -0.00005 3.12546 D32 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00001 0.00005 -1.00790 D34 2.13429 -0.00001 0.00025 -0.00001 0.00025 2.13453 D35 -0.94599 -0.00002 -0.00013 -0.00014 -0.00027 -0.94626 D36 -3.09409 -0.00001 -0.00017 -0.00004 -0.00022 -3.09431 D37 1.09648 0.00000 -0.00025 0.00006 -0.00019 1.09629 D38 -3.10410 0.00000 -0.00004 0.00008 0.00003 -3.10406 D39 1.03099 0.00001 -0.00008 0.00017 0.00009 1.03108 D40 -1.06163 0.00002 -0.00016 0.00028 0.00012 -1.06151 D41 1.08339 0.00000 -0.00006 -0.00004 -0.00010 1.08328 D42 -1.06472 0.00001 -0.00010 0.00005 -0.00005 -1.06476 D43 3.12585 0.00002 -0.00018 0.00016 -0.00002 3.12584 D44 3.07830 0.00000 0.00004 -0.00005 -0.00001 3.07829 D45 -1.16820 0.00000 -0.00012 0.00005 -0.00007 -1.16827 D46 0.95471 0.00001 -0.00004 0.00004 0.00000 0.95472 D47 1.04184 0.00001 0.00014 0.00001 0.00015 1.04199 D48 3.07853 0.00001 -0.00002 0.00011 0.00009 3.07862 D49 -1.08175 0.00002 0.00006 0.00010 0.00016 -1.08158 D50 -1.03922 0.00000 0.00016 -0.00011 0.00005 -1.03917 D51 0.99747 0.00000 0.00000 -0.00001 -0.00001 0.99746 D52 3.12038 0.00001 0.00008 -0.00002 0.00007 3.12045 D53 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D54 2.12047 0.00000 0.00014 -0.00008 0.00005 2.12052 D55 -2.13760 0.00001 0.00035 -0.00004 0.00031 -2.13729 D56 -2.12038 0.00000 -0.00015 0.00004 -0.00011 -2.12049 D57 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D58 2.02517 0.00001 0.00021 0.00001 0.00023 2.02540 D59 2.13769 -0.00001 -0.00038 0.00000 -0.00037 2.13732 D60 -2.02506 -0.00001 -0.00023 -0.00006 -0.00029 -2.02535 D61 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D62 1.86236 0.00002 0.00085 0.00093 0.00179 1.86414 D63 -2.30778 0.00001 0.00092 0.00083 0.00175 -2.30603 D64 -0.22634 0.00001 0.00100 0.00082 0.00182 -0.22452 D65 -1.86245 -0.00002 -0.00083 -0.00089 -0.00173 -1.86418 D66 0.22624 -0.00001 -0.00098 -0.00078 -0.00176 0.22448 D67 2.30769 -0.00001 -0.00090 -0.00079 -0.00169 2.30599 D68 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D69 2.10975 -0.00001 -0.00002 -0.00002 -0.00003 2.10972 D70 -2.10429 -0.00001 -0.00004 -0.00009 -0.00013 -2.10442 D71 -2.10976 0.00001 -0.00002 0.00001 -0.00001 -2.10977 D72 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 D73 2.06913 0.00000 -0.00005 -0.00008 -0.00012 2.06901 D74 2.10429 0.00001 -0.00001 0.00009 0.00008 2.10437 D75 -2.06914 0.00000 0.00000 0.00007 0.00007 -2.06907 D76 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00003 D77 -0.37780 0.00000 0.00170 0.00127 0.00296 -0.37484 D78 -2.43692 0.00001 0.00160 0.00147 0.00307 -2.43386 D79 1.73466 0.00003 0.00126 0.00186 0.00312 1.73778 D80 0.37784 -0.00001 -0.00171 -0.00128 -0.00299 0.37485 D81 2.43697 -0.00001 -0.00161 -0.00148 -0.00309 2.43388 D82 -1.73462 -0.00003 -0.00127 -0.00188 -0.00315 -1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005587 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-3.154004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628148 0.669435 1.487202 2 6 0 -0.733376 1.294507 0.115564 3 6 0 -0.733119 -1.294604 0.115746 4 6 0 -0.628004 -0.669314 1.487297 5 1 0 -0.558586 1.277893 2.384837 6 1 0 -0.558318 -1.277632 2.385017 7 6 0 0.434636 0.776907 -0.760927 8 1 0 0.339015 1.187724 -1.773655 9 6 0 0.434790 -0.776898 -0.760811 10 1 0 0.339271 -1.187885 -1.773481 11 1 0 -0.714044 -2.387848 0.149887 12 1 0 -0.714525 2.387759 0.149546 13 6 0 -2.039130 -0.778217 -0.557131 14 1 0 -2.103891 -1.168845 -1.580659 15 1 0 -2.903854 -1.170001 -0.013170 16 6 0 -2.039277 0.777761 -0.557256 17 1 0 -2.104080 1.168215 -1.580848 18 1 0 -2.904092 1.169472 -0.013386 19 8 0 1.723240 -1.143656 -0.275090 20 8 0 1.723022 1.143996 -0.275293 21 6 0 2.343416 0.000277 0.277064 22 1 0 3.402596 0.000357 -0.007569 23 1 0 2.246867 0.000365 1.372562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511020 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397780 1.511022 0.000000 5 H 1.086650 2.276055 3.434672 2.145230 0.000000 6 H 2.145231 3.434670 2.276056 1.086650 2.555524 7 C 2.489005 1.549321 2.534436 2.876677 3.336661 8 H 3.440526 2.174988 3.298676 3.875245 4.255217 9 C 2.876679 2.534435 1.549317 2.488995 3.886394 10 H 3.875254 3.298686 2.174992 3.440524 4.917094 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682566 3.338078 2.500529 13 C 2.875041 2.540412 1.557269 2.486528 3.882624 14 H 3.868961 3.289921 2.184633 3.440948 4.909139 15 H 3.288386 3.286541 2.178127 2.771566 4.152458 16 C 2.486529 1.557270 2.540409 2.875050 3.331439 17 H 3.440943 2.184626 3.289901 3.868957 4.257609 18 H 2.771592 2.178134 3.286559 3.288428 3.356281 19 O 3.452825 3.483132 2.491835 2.976468 4.259794 20 O 2.976507 2.491849 3.483146 3.452845 3.507128 21 C 3.277560 3.341820 3.341826 3.277553 3.807443 22 H 4.350736 4.335463 4.335466 4.350726 4.800694 23 H 2.954066 3.483776 3.483797 2.954068 3.244586 6 7 8 9 10 6 H 0.000000 7 C 3.886393 0.000000 8 H 4.917087 1.097056 0.000000 9 C 3.336650 1.553805 2.212412 0.000000 10 H 4.255212 2.212412 2.375609 1.097057 0.000000 11 H 2.500528 3.487796 4.194480 2.178153 2.499745 12 H 4.296140 2.178159 2.499747 3.487798 4.194491 13 C 3.331434 2.929072 3.316690 2.482292 2.702615 14 H 4.257607 3.301822 3.399772 2.696419 2.450833 15 H 3.356252 3.936383 4.378856 3.443842 3.690105 16 C 3.882634 2.482283 2.702586 2.929063 3.316694 17 H 4.909138 2.696381 2.450768 3.301786 3.399747 18 H 4.152506 3.443839 3.690071 3.936386 4.378866 19 O 3.507083 2.363282 3.097921 1.424970 2.040221 20 O 4.259817 1.424968 2.040215 2.363282 3.097903 21 C 3.807437 2.307384 3.103724 2.307387 3.103717 22 H 4.800684 3.159013 3.730205 3.159014 3.730191 23 H 3.244596 2.904991 3.866317 2.905002 3.866322 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201509 3.503909 0.000000 14 H 2.532278 4.192062 1.097449 0.000000 15 H 2.510977 4.180586 1.094137 1.759819 0.000000 16 C 3.503909 2.201506 1.555978 2.200183 2.199387 17 H 4.192043 2.532275 2.200185 2.337060 2.926518 18 H 4.180609 2.510971 2.199388 2.926498 2.339473 19 O 2.769291 4.312066 3.790584 4.043770 4.634577 20 O 4.312075 2.769308 4.234161 4.658161 5.179891 21 C 3.881671 3.881666 4.528647 4.959487 5.384016 22 H 4.761831 4.761833 5.524543 5.844915 6.414131 23 H 3.995683 3.995655 4.764417 5.386804 5.460763 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 4.234147 4.658126 5.179889 0.000000 20 O 3.790583 4.043732 4.634590 2.287652 0.000000 21 C 4.528638 4.959449 5.384024 1.413533 1.413535 22 H 5.524535 5.844876 6.414138 2.049529 2.049525 23 H 4.764407 5.386766 5.460772 2.073096 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 0.632221 -0.669345 1.479915 2 6 0 0.731371 -1.294554 0.107886 3 6 0 0.731380 1.294557 0.107831 4 6 0 0.632215 0.669404 1.479887 5 1 0 0.566533 -1.277714 2.377902 6 1 0 0.566527 1.277810 2.377848 7 6 0 -0.440418 -0.776915 -0.763524 8 1 0 -0.349279 -1.187835 -1.776624 9 6 0 -0.440414 0.776890 -0.763551 10 1 0 -0.349292 1.187774 -1.776668 11 1 0 0.712567 2.387806 0.141954 12 1 0 0.712558 -2.387802 0.142052 13 6 0 2.034376 0.777973 -0.570717 14 1 0 2.094689 1.168501 -1.594555 15 1 0 2.901517 1.169719 -0.030589 16 6 0 2.034364 -0.778005 -0.570699 17 1 0 2.094639 -1.168559 -1.594530 18 1 0 2.901514 -1.169754 -0.030589 19 8 0 -1.726685 1.143825 -0.272220 20 8 0 -1.726700 -1.143828 -0.272213 21 6 0 -2.344550 0.000006 0.282753 22 1 0 -3.404968 0.000008 0.002765 23 1 0 -2.243200 0.000009 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622972 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065903864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000088 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002676 -0.000044197 0.000021691 2 6 0.000001928 0.000024115 -0.000059825 3 6 0.000002876 -0.000024131 -0.000058571 4 6 -0.000000149 0.000043726 0.000021492 5 1 0.000001096 0.000011092 0.000005383 6 1 0.000001168 -0.000011072 0.000005414 7 6 -0.000056925 -0.000081084 -0.000014280 8 1 -0.000008499 -0.000007029 0.000005036 9 6 -0.000055393 0.000081477 -0.000014508 10 1 -0.000008489 0.000006956 0.000005497 11 1 0.000002152 0.000015309 0.000005372 12 1 0.000002603 -0.000015298 0.000005330 13 6 -0.000011429 -0.000031924 0.000011316 14 1 0.000003287 0.000002513 0.000004462 15 1 0.000009632 0.000003251 -0.000003857 16 6 -0.000011693 0.000032672 0.000010889 17 1 0.000002857 -0.000003014 0.000004529 18 1 0.000010014 -0.000003316 -0.000003416 19 8 0.000045244 0.000011892 0.000043074 20 8 0.000045320 -0.000012782 0.000044578 21 6 -0.000004217 0.000001237 -0.000061589 22 1 0.000015902 -0.000000286 0.000024843 23 1 0.000010039 -0.000000106 -0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081477 RMS 0.000026926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066407 RMS 0.000011636 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.06D-07 DEPred=-3.15D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03014 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04592 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05548 0.06535 0.06879 Eigenvalues --- 0.07564 0.07570 0.07741 0.07955 0.08391 Eigenvalues --- 0.08444 0.08783 0.09664 0.10147 0.10444 Eigenvalues --- 0.11750 0.12152 0.12467 0.14611 0.16000 Eigenvalues --- 0.16845 0.18528 0.20222 0.24236 0.24788 Eigenvalues --- 0.25542 0.25809 0.27422 0.28065 0.28553 Eigenvalues --- 0.30122 0.32884 0.32902 0.33010 0.33185 Eigenvalues --- 0.33191 0.33229 0.33334 0.33375 0.33898 Eigenvalues --- 0.34500 0.35075 0.35943 0.36210 0.36337 Eigenvalues --- 0.39095 0.39366 0.51267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.21093408D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12413 -0.02443 -0.18891 0.08343 0.00577 Iteration 1 RMS(Cart)= 0.00014384 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85541 0.00003 0.00007 0.00005 0.00012 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96489 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85138 0.00000 0.00008 0.00001 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89951 -0.00001 -0.00002 -0.00005 -0.00007 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00002 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A19 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A21 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A24 1.83123 0.00000 0.00005 -0.00001 0.00005 1.83128 A25 1.91147 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A27 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A32 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99703 0.00001 -0.00003 0.00001 -0.00002 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12539 D3 1.00792 0.00001 0.00004 -0.00001 0.00003 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01528 0.00000 -0.00004 0.00009 0.00005 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D8 3.14071 0.00000 -0.00008 0.00006 -0.00002 3.14069 D9 -3.14072 0.00000 0.00009 -0.00006 0.00003 -3.14069 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09430 D12 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D13 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D14 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D17 1.06474 0.00000 -0.00004 0.00004 0.00001 1.06475 D18 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D19 -3.12586 0.00000 -0.00005 0.00006 0.00001 -3.12585 D20 -0.95469 -0.00001 -0.00006 0.00000 -0.00005 -0.95474 D21 -3.07826 0.00000 -0.00004 0.00003 -0.00001 -3.07827 D22 1.16830 0.00000 -0.00001 -0.00002 -0.00003 1.16827 D23 1.08161 -0.00001 -0.00005 -0.00005 -0.00010 1.08151 D24 -1.04196 0.00000 -0.00004 -0.00003 -0.00007 -1.04202 D25 -3.07858 0.00000 0.00000 -0.00007 -0.00008 -3.07866 D26 -3.12043 0.00000 -0.00003 0.00002 -0.00002 -3.12044 D27 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D28 -0.99743 0.00000 0.00002 -0.00001 0.00001 -0.99742 D29 0.99706 -0.00001 0.00001 -0.00002 -0.00001 0.99705 D30 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12546 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00790 -0.00001 -0.00006 0.00000 -0.00006 -1.00796 D34 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13451 D35 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D36 -3.09431 0.00000 0.00002 -0.00003 0.00000 -3.09431 D37 1.09629 0.00000 0.00004 -0.00004 -0.00001 1.09628 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08328 0.00000 -0.00003 -0.00002 -0.00004 1.08324 D42 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D43 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D44 3.07829 0.00000 0.00004 -0.00004 0.00000 3.07829 D45 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D46 0.95472 0.00001 0.00005 -0.00001 0.00004 0.95476 D47 1.04199 0.00000 0.00003 0.00001 0.00005 1.04204 D48 3.07862 0.00000 0.00000 0.00006 0.00006 3.07868 D49 -1.08158 0.00001 0.00005 0.00004 0.00009 -1.08150 D50 -1.03917 0.00000 0.00001 -0.00005 -0.00004 -1.03920 D51 0.99746 0.00000 -0.00002 0.00000 -0.00003 0.99744 D52 3.12045 0.00000 0.00003 -0.00002 0.00000 3.12045 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D55 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13723 D56 -2.12049 0.00000 0.00003 0.00000 0.00003 -2.12047 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.02540 0.00000 -0.00001 0.00009 0.00009 2.02548 D59 2.13732 0.00000 0.00003 -0.00011 -0.00007 2.13725 D60 -2.02535 0.00000 0.00000 -0.00011 -0.00011 -2.02546 D61 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D62 1.86414 0.00001 0.00030 0.00015 0.00046 1.86460 D63 -2.30603 0.00001 0.00029 0.00011 0.00040 -2.30563 D64 -0.22452 0.00000 0.00025 0.00017 0.00042 -0.22411 D65 -1.86418 -0.00001 -0.00030 -0.00014 -0.00044 -1.86462 D66 0.22448 0.00000 -0.00024 -0.00015 -0.00039 0.22409 D67 2.30599 -0.00001 -0.00028 -0.00010 -0.00038 2.30561 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.10972 0.00000 -0.00003 0.00001 -0.00002 2.10970 D70 -2.10442 0.00000 -0.00004 0.00004 0.00000 -2.10442 D71 -2.10977 0.00000 0.00004 0.00001 0.00005 -2.10972 D72 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D73 2.06901 0.00000 0.00000 0.00005 0.00005 2.06905 D74 2.10437 0.00000 0.00005 -0.00002 0.00003 2.10440 D75 -2.06907 0.00000 0.00001 -0.00002 -0.00001 -2.06908 D76 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 D77 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D78 -2.43386 -0.00001 0.00034 0.00007 0.00042 -2.43344 D79 1.73778 0.00000 0.00029 0.00028 0.00057 1.73834 D80 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D81 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D82 -1.73776 0.00000 -0.00029 -0.00028 -0.00058 -1.73834 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.997611D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,19) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5124 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0471 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7827 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0763 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0689 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8342 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7825 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0771 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0692 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5124 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5187 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.7509 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.2742 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9216 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5189 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3558 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.75 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.2745 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5387 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2236 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3727 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8329 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5381 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2241 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9801 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8327 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8073 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1259 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0748 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7493 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8757 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3002 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9495 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.95 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2897 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2161 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -62.8141 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0769 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 60.8193 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0052 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0683 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -179.0986 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.6999 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3714 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9387 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9718 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6997 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3896 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7872 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5413 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1486 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1272 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8245 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0755 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8763 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7485 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2998 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2168 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2908 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 62.8129 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8496 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0764 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -60.8199 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0676 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0063 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 179.0973 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.373 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9368 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7013 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7016 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3918 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9701 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5398 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1504 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7885 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4969 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -122.4576 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4954 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 116.0467 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 122.4593 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -116.0441 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0014 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 106.8076 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) -132.1258 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) -12.8641 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) -106.8095 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) 12.8619 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) 132.1236 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0011 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8782 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5746 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.881 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0017 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5455 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5716 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5491 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0018 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -21.4765 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -139.4497 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 99.5674 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) 21.4774 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 139.4509 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -99.5665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628148 0.669435 1.487202 2 6 0 -0.733376 1.294507 0.115564 3 6 0 -0.733119 -1.294604 0.115746 4 6 0 -0.628004 -0.669314 1.487297 5 1 0 -0.558586 1.277893 2.384837 6 1 0 -0.558318 -1.277632 2.385017 7 6 0 0.434636 0.776907 -0.760927 8 1 0 0.339015 1.187724 -1.773655 9 6 0 0.434790 -0.776898 -0.760811 10 1 0 0.339271 -1.187885 -1.773481 11 1 0 -0.714044 -2.387848 0.149887 12 1 0 -0.714525 2.387759 0.149546 13 6 0 -2.039130 -0.778217 -0.557131 14 1 0 -2.103891 -1.168845 -1.580659 15 1 0 -2.903854 -1.170001 -0.013170 16 6 0 -2.039277 0.777761 -0.557256 17 1 0 -2.104080 1.168215 -1.580848 18 1 0 -2.904092 1.169472 -0.013386 19 8 0 1.723240 -1.143656 -0.275090 20 8 0 1.723022 1.143996 -0.275293 21 6 0 2.343416 0.000277 0.277064 22 1 0 3.402596 0.000357 -0.007569 23 1 0 2.246867 0.000365 1.372562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511020 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397780 1.511022 0.000000 5 H 1.086650 2.276055 3.434672 2.145230 0.000000 6 H 2.145231 3.434670 2.276056 1.086650 2.555524 7 C 2.489005 1.549321 2.534436 2.876677 3.336661 8 H 3.440526 2.174988 3.298676 3.875245 4.255217 9 C 2.876679 2.534435 1.549317 2.488995 3.886394 10 H 3.875254 3.298686 2.174992 3.440524 4.917094 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682566 3.338078 2.500529 13 C 2.875041 2.540412 1.557269 2.486528 3.882624 14 H 3.868961 3.289921 2.184633 3.440948 4.909139 15 H 3.288386 3.286541 2.178127 2.771566 4.152458 16 C 2.486529 1.557270 2.540409 2.875050 3.331439 17 H 3.440943 2.184626 3.289901 3.868957 4.257609 18 H 2.771592 2.178134 3.286559 3.288428 3.356281 19 O 3.452825 3.483132 2.491835 2.976468 4.259794 20 O 2.976507 2.491849 3.483146 3.452845 3.507128 21 C 3.277560 3.341820 3.341826 3.277553 3.807443 22 H 4.350736 4.335463 4.335466 4.350726 4.800694 23 H 2.954066 3.483776 3.483797 2.954068 3.244586 6 7 8 9 10 6 H 0.000000 7 C 3.886393 0.000000 8 H 4.917087 1.097056 0.000000 9 C 3.336650 1.553805 2.212412 0.000000 10 H 4.255212 2.212412 2.375609 1.097057 0.000000 11 H 2.500528 3.487796 4.194480 2.178153 2.499745 12 H 4.296140 2.178159 2.499747 3.487798 4.194491 13 C 3.331434 2.929072 3.316690 2.482292 2.702615 14 H 4.257607 3.301822 3.399772 2.696419 2.450833 15 H 3.356252 3.936383 4.378856 3.443842 3.690105 16 C 3.882634 2.482283 2.702586 2.929063 3.316694 17 H 4.909138 2.696381 2.450768 3.301786 3.399747 18 H 4.152506 3.443839 3.690071 3.936386 4.378866 19 O 3.507083 2.363282 3.097921 1.424970 2.040221 20 O 4.259817 1.424968 2.040215 2.363282 3.097903 21 C 3.807437 2.307384 3.103724 2.307387 3.103717 22 H 4.800684 3.159013 3.730205 3.159014 3.730191 23 H 3.244596 2.904991 3.866317 2.905002 3.866322 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201509 3.503909 0.000000 14 H 2.532278 4.192062 1.097449 0.000000 15 H 2.510977 4.180586 1.094137 1.759819 0.000000 16 C 3.503909 2.201506 1.555978 2.200183 2.199387 17 H 4.192043 2.532275 2.200185 2.337060 2.926518 18 H 4.180609 2.510971 2.199388 2.926498 2.339473 19 O 2.769291 4.312066 3.790584 4.043770 4.634577 20 O 4.312075 2.769308 4.234161 4.658161 5.179891 21 C 3.881671 3.881666 4.528647 4.959487 5.384016 22 H 4.761831 4.761833 5.524543 5.844915 6.414131 23 H 3.995683 3.995655 4.764417 5.386804 5.460763 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 4.234147 4.658126 5.179889 0.000000 20 O 3.790583 4.043732 4.634590 2.287652 0.000000 21 C 4.528638 4.959449 5.384024 1.413533 1.413535 22 H 5.524535 5.844876 6.414138 2.049529 2.049525 23 H 4.764407 5.386766 5.460772 2.073096 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 0.632221 -0.669345 1.479915 2 6 0 0.731371 -1.294554 0.107886 3 6 0 0.731380 1.294557 0.107831 4 6 0 0.632215 0.669404 1.479887 5 1 0 0.566533 -1.277714 2.377902 6 1 0 0.566527 1.277810 2.377848 7 6 0 -0.440418 -0.776915 -0.763524 8 1 0 -0.349279 -1.187835 -1.776624 9 6 0 -0.440414 0.776890 -0.763551 10 1 0 -0.349292 1.187774 -1.776668 11 1 0 0.712567 2.387806 0.141954 12 1 0 0.712558 -2.387802 0.142052 13 6 0 2.034376 0.777973 -0.570717 14 1 0 2.094689 1.168501 -1.594555 15 1 0 2.901517 1.169719 -0.030589 16 6 0 2.034364 -0.778005 -0.570699 17 1 0 2.094639 -1.168559 -1.594530 18 1 0 2.901514 -1.169754 -0.030589 19 8 0 -1.726685 1.143825 -0.272220 20 8 0 -1.726700 -1.143828 -0.272213 21 6 0 -2.344550 0.000006 0.282753 22 1 0 -3.404968 0.000008 0.002765 23 1 0 -2.243200 0.000009 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622972 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 0.00023 6 3S -0.00008 0.00025 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0.000506 16 C -0.029883 0.327551 -0.043913 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025571 0.001518 0.002201 0.000506 -0.000009 19 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 20 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026688 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892627 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892632 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627301 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005206 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O -0.036360 0.002296 0.246285 -0.041649 0.000432 -0.000065 20 O 0.246287 -0.041650 -0.036361 0.002296 -0.000065 0.000432 21 C -0.059601 0.006309 -0.059602 0.006308 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001236 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030770 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327551 -0.036319 -0.025571 3 C 0.327553 -0.036318 -0.025572 -0.043913 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005206 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111678 0.360620 0.367223 0.351544 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351544 -0.032473 -0.030269 5.111683 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 19 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 20 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 3 C -0.049862 0.000024 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 6 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 7 C -0.036360 0.246287 -0.059601 0.003252 0.001235 8 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 9 C 0.246285 -0.036361 -0.059602 0.003252 0.001236 10 H -0.041649 0.002296 0.006308 0.000260 -0.000527 11 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 12 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 13 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 14 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 15 H -0.000061 0.000001 0.000002 0.000000 0.000001 16 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 17 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 18 H 0.000001 -0.000061 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264798 -0.034085 -0.049626 20 O -0.048661 8.247638 0.264797 -0.034085 -0.049625 21 C 0.264798 0.264797 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113996 2 C -0.147985 3 C -0.147983 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C 0.129725 8 H 0.133402 9 C 0.129723 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276458 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016120 3 C -0.016117 4 C 0.017079 7 C 0.263127 9 C 0.263125 13 C 0.006287 16 C 0.006285 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= -0.0001 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= -0.0001 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6154 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7033 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= -0.0006 XXXZ= -5.4137 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= 2.3190 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065903864D+02 E-N=-2.515053709580D+03 KE= 4.960199744449D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385348 22 O -0.528678 1.004352 23 O -0.499175 1.573285 24 O -0.497108 1.188451 25 O -0.482779 1.455073 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349449 31 O -0.392427 1.552677 32 O -0.380534 1.272572 33 O -0.377142 1.418577 34 O -0.348714 1.567189 35 O -0.344939 1.574103 36 O -0.325572 2.237084 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261941 1.612207 40 O -0.257652 2.138165 41 O -0.232181 1.732965 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925707 46 V 0.126804 1.647529 47 V 0.139418 1.036993 48 V 0.145293 1.227533 49 V 0.145501 1.326053 50 V 0.161940 1.279270 51 V 0.163582 1.437121 52 V 0.165199 1.462196 53 V 0.184129 1.231463 54 V 0.185444 1.244469 55 V 0.195132 1.330527 56 V 0.206792 1.720938 57 V 0.211609 1.642409 58 V 0.224739 1.678901 59 V 0.228396 1.345005 60 V 0.238405 2.262697 61 V 0.239835 1.342937 62 V 0.256817 1.671848 63 V 0.284356 1.908813 64 V 0.316902 2.134029 65 V 0.344926 1.940993 66 V 0.412314 2.084104 67 V 0.414580 2.306872 68 V 0.482693 1.591793 69 V 0.507010 2.120536 70 V 0.527164 1.955139 71 V 0.535601 1.884547 72 V 0.540798 2.627003 73 V 0.559943 2.117038 74 V 0.564685 2.336907 75 V 0.581442 1.864691 76 V 0.596313 2.428204 77 V 0.607634 2.275309 78 V 0.616797 2.488702 79 V 0.637086 2.072866 80 V 0.639006 2.727390 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686550 2.258096 84 V 0.708335 2.306677 85 V 0.730287 2.110506 86 V 0.752589 2.250410 87 V 0.794190 2.417479 88 V 0.802983 2.483148 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570424 92 V 0.841881 2.706111 93 V 0.854249 2.520590 94 V 0.856024 2.398284 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964048 2.503742 105 V 0.977223 2.597603 106 V 1.008643 2.595915 107 V 1.070069 2.655769 108 V 1.107316 2.604104 109 V 1.108403 2.749571 110 V 1.147202 2.600380 111 V 1.178598 2.470600 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421367 116 V 1.300879 2.671125 117 V 1.385274 2.960370 118 V 1.393039 2.854087 119 V 1.479627 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806166 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007273 127 V 1.707862 2.953002 128 V 1.712531 3.023381 129 V 1.746572 3.099278 130 V 1.749883 3.004563 131 V 1.761732 3.038214 132 V 1.798944 3.075324 133 V 1.834617 3.160421 134 V 1.851491 3.053068 135 V 1.865302 3.147533 136 V 1.878028 3.566526 137 V 1.928308 3.416689 138 V 1.957435 3.268099 139 V 1.959291 3.421992 140 V 1.999321 3.447028 141 V 2.013071 3.952871 142 V 2.026600 3.614266 143 V 2.043207 3.410272 144 V 2.045763 3.629248 145 V 2.059921 3.704477 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137186 3.626199 149 V 2.218585 3.817084 150 V 2.222345 3.630897 151 V 2.245368 3.718410 152 V 2.250941 3.954273 153 V 2.282064 3.635572 154 V 2.285167 3.656078 155 V 2.310644 3.676157 156 V 2.364174 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906934 159 V 2.446788 3.920772 160 V 2.454273 3.866000 161 V 2.483784 3.936189 162 V 2.494379 3.967511 163 V 2.546862 4.033787 164 V 2.589886 4.107258 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702998 4.205268 171 V 2.743156 4.380076 172 V 2.819706 4.336331 173 V 2.843540 4.520622 174 V 2.878590 4.677368 175 V 2.888331 4.567135 176 V 2.937283 4.677535 177 V 2.970389 4.504519 178 V 3.145815 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211088 181 V 4.204135 10.679780 182 V 4.275298 10.184719 183 V 4.293749 10.399079 184 V 4.418463 10.691718 185 V 4.422060 10.511258 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154859 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199744449D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|XLT15|06-F eb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.62814 8012,0.6694345209,1.4872022199|C,-0.7333756891,1.2945066504,0.11556351 93|C,-0.7331188766,-1.2946042784,0.1157464653|C,-0.6280043274,-0.66931 44313,1.4872968248|H,-0.5585857547,1.2778927427,2.3848366021|H,-0.5583 181595,-1.2776315047,2.3850172092|C,0.4346357223,0.7769068415,-0.76092 71441|H,0.3390145192,1.1877241136,-1.7736554525|C,0.4347903425,-0.7768 982631,-0.7608110165|H,0.3392709789,-1.1878851916,-1.77348094|H,-0.714 0439984,-2.3878481169,0.1498869239|H,-0.7145245344,2.3877592186,0.1495 460333|C,-2.0391304102,-0.7782168309,-0.557130644|H,-2.1038905155,-1.1 688449856,-1.5806587743|H,-2.9038542651,-1.1700012938,-0.0131699426|C, -2.039276999,0.7777614045,-0.5572555744|H,-2.104079943,1.1682147654,-1 .5808482897|H,-2.9040917573,1.1694719263,-0.0133857986|O,1.7232404199, -1.1436563682,-0.2750902628|O,1.7230215242,1.1439958456,-0.2752930051| C,2.3434155121,0.0002765632,0.2770641013|H,3.4025956472,0.0003571584,- 0.0075692634|H,2.2468665759,0.0003645136,1.3725622089||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.449e-009|RMSF=2.693e-005|Di pole=-0.6590028,-0.0000623,0.0375605|Quadrupole=-0.6954137,-1.3340936, 2.0295073,0.0001585,1.4608097,0.0004545|PG=C01 [X(C9H12O2)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 9 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:22:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.628148012,0.6694345209,1.4872022199 C,0,-0.7333756891,1.2945066504,0.1155635193 C,0,-0.7331188766,-1.2946042784,0.1157464653 C,0,-0.6280043274,-0.6693144313,1.4872968248 H,0,-0.5585857547,1.2778927427,2.3848366021 H,0,-0.5583181595,-1.2776315047,2.3850172092 C,0,0.4346357223,0.7769068415,-0.7609271441 H,0,0.3390145192,1.1877241136,-1.7736554525 C,0,0.4347903425,-0.7768982631,-0.7608110165 H,0,0.3392709789,-1.1878851916,-1.77348094 H,0,-0.7140439984,-2.3878481169,0.1498869239 H,0,-0.7145245344,2.3877592186,0.1495460333 C,0,-2.0391304102,-0.7782168309,-0.557130644 H,0,-2.1038905155,-1.1688449856,-1.5806587743 H,0,-2.9038542651,-1.1700012938,-0.0131699426 C,0,-2.039276999,0.7777614045,-0.5572555744 H,0,-2.104079943,1.1682147654,-1.5808482897 H,0,-2.9040917573,1.1694719263,-0.0133857986 O,0,1.7232404199,-1.1436563682,-0.2750902628 O,0,1.7230215242,1.1439958456,-0.2752930051 C,0,2.3434155121,0.0002765632,0.2770641013 H,0,3.4025956472,0.0003571584,-0.0075692634 H,0,2.2468665759,0.0003645136,1.3725622089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5124 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0471 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8347 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5826 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7827 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0763 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0689 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8342 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7825 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0771 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0692 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5124 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3553 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5187 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.7509 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9965 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.2742 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9216 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5189 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3558 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.75 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.2745 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5387 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2236 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3727 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8329 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8463 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5381 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2241 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9801 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8327 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8073 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1259 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0748 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7493 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8247 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8757 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3002 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9495 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.95 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2897 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2161 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -62.8141 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0769 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8496 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 60.8193 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0052 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0683 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -179.0986 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.6999 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3714 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9387 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9718 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.6997 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3896 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7872 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5413 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1486 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1272 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8245 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0755 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8763 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7485 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2998 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2168 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2908 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 62.8129 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8496 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0764 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -60.8199 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0676 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0063 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 179.0973 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.373 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9368 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7013 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7016 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3918 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9701 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5398 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1504 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7885 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4969 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -122.4576 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4954 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0011 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 116.0467 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 122.4593 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -116.0441 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0014 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) 106.8076 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) -132.1258 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) -12.8641 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) -106.8095 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) 12.8619 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) 132.1236 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0011 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8782 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5746 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.881 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0017 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5455 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5716 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5491 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0018 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) -21.4765 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -139.4497 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 99.5674 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) 21.4774 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 139.4509 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -99.5665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628148 0.669435 1.487202 2 6 0 -0.733376 1.294507 0.115564 3 6 0 -0.733119 -1.294604 0.115746 4 6 0 -0.628004 -0.669314 1.487297 5 1 0 -0.558586 1.277893 2.384837 6 1 0 -0.558318 -1.277632 2.385017 7 6 0 0.434636 0.776907 -0.760927 8 1 0 0.339015 1.187724 -1.773655 9 6 0 0.434790 -0.776898 -0.760811 10 1 0 0.339271 -1.187885 -1.773481 11 1 0 -0.714044 -2.387848 0.149887 12 1 0 -0.714525 2.387759 0.149546 13 6 0 -2.039130 -0.778217 -0.557131 14 1 0 -2.103891 -1.168845 -1.580659 15 1 0 -2.903854 -1.170001 -0.013170 16 6 0 -2.039277 0.777761 -0.557256 17 1 0 -2.104080 1.168215 -1.580848 18 1 0 -2.904092 1.169472 -0.013386 19 8 0 1.723240 -1.143656 -0.275090 20 8 0 1.723022 1.143996 -0.275293 21 6 0 2.343416 0.000277 0.277064 22 1 0 3.402596 0.000357 -0.007569 23 1 0 2.246867 0.000365 1.372562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511020 0.000000 3 C 2.397782 2.589111 0.000000 4 C 1.338749 2.397780 1.511022 0.000000 5 H 1.086650 2.276055 3.434672 2.145230 0.000000 6 H 2.145231 3.434670 2.276056 1.086650 2.555524 7 C 2.489005 1.549321 2.534436 2.876677 3.336661 8 H 3.440526 2.174988 3.298676 3.875245 4.255217 9 C 2.876679 2.534435 1.549317 2.488995 3.886394 10 H 3.875254 3.298686 2.174992 3.440524 4.917094 11 H 3.338078 3.682565 1.093943 2.179318 4.296141 12 H 2.179317 1.093943 3.682566 3.338078 2.500529 13 C 2.875041 2.540412 1.557269 2.486528 3.882624 14 H 3.868961 3.289921 2.184633 3.440948 4.909139 15 H 3.288386 3.286541 2.178127 2.771566 4.152458 16 C 2.486529 1.557270 2.540409 2.875050 3.331439 17 H 3.440943 2.184626 3.289901 3.868957 4.257609 18 H 2.771592 2.178134 3.286559 3.288428 3.356281 19 O 3.452825 3.483132 2.491835 2.976468 4.259794 20 O 2.976507 2.491849 3.483146 3.452845 3.507128 21 C 3.277560 3.341820 3.341826 3.277553 3.807443 22 H 4.350736 4.335463 4.335466 4.350726 4.800694 23 H 2.954066 3.483776 3.483797 2.954068 3.244586 6 7 8 9 10 6 H 0.000000 7 C 3.886393 0.000000 8 H 4.917087 1.097056 0.000000 9 C 3.336650 1.553805 2.212412 0.000000 10 H 4.255212 2.212412 2.375609 1.097057 0.000000 11 H 2.500528 3.487796 4.194480 2.178153 2.499745 12 H 4.296140 2.178159 2.499747 3.487798 4.194491 13 C 3.331434 2.929072 3.316690 2.482292 2.702615 14 H 4.257607 3.301822 3.399772 2.696419 2.450833 15 H 3.356252 3.936383 4.378856 3.443842 3.690105 16 C 3.882634 2.482283 2.702586 2.929063 3.316694 17 H 4.909138 2.696381 2.450768 3.301786 3.399747 18 H 4.152506 3.443839 3.690071 3.936386 4.378866 19 O 3.507083 2.363282 3.097921 1.424970 2.040221 20 O 4.259817 1.424968 2.040215 2.363282 3.097903 21 C 3.807437 2.307384 3.103724 2.307387 3.103717 22 H 4.800684 3.159013 3.730205 3.159014 3.730191 23 H 3.244596 2.904991 3.866317 2.905002 3.866322 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201509 3.503909 0.000000 14 H 2.532278 4.192062 1.097449 0.000000 15 H 2.510977 4.180586 1.094137 1.759819 0.000000 16 C 3.503909 2.201506 1.555978 2.200183 2.199387 17 H 4.192043 2.532275 2.200185 2.337060 2.926518 18 H 4.180609 2.510971 2.199388 2.926498 2.339473 19 O 2.769291 4.312066 3.790584 4.043770 4.634577 20 O 4.312075 2.769308 4.234161 4.658161 5.179891 21 C 3.881671 3.881666 4.528647 4.959487 5.384016 22 H 4.761831 4.761833 5.524543 5.844915 6.414131 23 H 3.995683 3.995655 4.764417 5.386804 5.460763 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759818 0.000000 19 O 4.234147 4.658126 5.179889 0.000000 20 O 3.790583 4.043732 4.634590 2.287652 0.000000 21 C 4.528638 4.959449 5.384024 1.413533 1.413535 22 H 5.524535 5.844876 6.414138 2.049529 2.049525 23 H 4.764407 5.386766 5.460772 2.073096 2.073097 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 0.632221 -0.669345 1.479915 2 6 0 0.731371 -1.294554 0.107886 3 6 0 0.731380 1.294557 0.107831 4 6 0 0.632215 0.669404 1.479887 5 1 0 0.566533 -1.277714 2.377902 6 1 0 0.566527 1.277810 2.377848 7 6 0 -0.440418 -0.776915 -0.763524 8 1 0 -0.349279 -1.187835 -1.776624 9 6 0 -0.440414 0.776890 -0.763551 10 1 0 -0.349292 1.187774 -1.776668 11 1 0 0.712567 2.387806 0.141954 12 1 0 0.712558 -2.387802 0.142052 13 6 0 2.034376 0.777973 -0.570717 14 1 0 2.094689 1.168501 -1.594555 15 1 0 2.901517 1.169719 -0.030589 16 6 0 2.034364 -0.778005 -0.570699 17 1 0 2.094639 -1.168559 -1.594530 18 1 0 2.901514 -1.169754 -0.030589 19 8 0 -1.726685 1.143825 -0.272220 20 8 0 -1.726700 -1.143828 -0.272213 21 6 0 -2.344550 0.000006 0.282753 22 1 0 -3.404968 0.000008 0.002765 23 1 0 -2.243200 0.000009 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622972 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194725268016 -1.264879278886 2.796634038870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194725268016 -1.264879278886 2.796634038870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194725268016 -1.264879278886 2.796634038870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194725268016 -1.264879278886 2.796634038870 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382091645545 -2.446353105141 0.203874890805 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382091645545 -2.446353105141 0.203874890805 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382091645545 -2.446353105141 0.203874890805 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382091645545 -2.446353105141 0.203874890805 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382107668709 2.446357513115 0.203770710713 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382107668709 2.446357513115 0.203770710713 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382107668709 2.446357513115 0.203770710713 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382107668709 2.446357513115 0.203770710713 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194712964993 1.264989621665 2.796580278107 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194712964993 1.264989621665 2.796580278107 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194712964993 1.264989621665 2.796580278107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194712964993 1.264989621665 2.796580278107 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.070591383602 -2.414529235852 4.493583357766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.070591383602 -2.414529235852 4.493583357766 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.070580527627 2.414711755101 4.493480710860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.070580527627 2.414711755101 4.493480710860 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.832269677199 -1.468157141305 -1.442851180375 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.832269677199 -1.468157141305 -1.442851180375 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.832269677199 -1.468157141305 -1.442851180375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.832269677199 -1.468157141305 -1.442851180375 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.660042187035 -2.244683750009 -3.357332327170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.660042187035 -2.244683750009 -3.357332327170 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.832260951910 1.468108992557 -1.442901724622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.832260951910 1.468108992557 -1.442901724622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.832260951910 1.468108992557 -1.442901724622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.832260951910 1.468108992557 -1.442901724622 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.660066781936 2.244567272980 -3.357415172707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.660066781936 2.244567272980 -3.357415172707 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.346555578397 4.512298573029 0.268253356767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.346555578397 4.512298573029 0.268253356767 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346538932430 -4.512291475969 0.268438945654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.346538932430 -4.512291475969 0.268438945654 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.844414326864 1.470156651189 -1.078499233837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.844414326864 1.470156651189 -1.078499233837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.844414326864 1.470156651189 -1.078499233837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.844414326864 1.470156651189 -1.078499233837 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.958388602904 2.208146499851 -3.013273161091 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.958388602904 2.208146499851 -3.013273161091 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.483071638345 2.210448900217 -0.057804044428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.483071638345 2.210448900217 -0.057804044428 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.844389932167 -1.470216104654 -1.078464878354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.844389932167 -1.470216104654 -1.078464878354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.844389932167 -1.470216104654 -1.078464878354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.844389932167 -1.470216104654 -1.078464878354 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.958293843859 -2.208256413428 -3.013224841462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.958293843859 -2.208256413428 -3.013224841462 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.483067023550 -2.210514822565 -0.057805477756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.483067023550 -2.210514822565 -0.057805477756 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.262960858308 2.161515459066 -0.514421990683 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.262960858308 2.161515459066 -0.514421990683 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.262960858308 2.161515459066 -0.514421990683 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.262960858308 2.161515459066 -0.514421990683 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.262990502932 -2.161520748989 -0.514407536070 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.262990502932 -2.161520748989 -0.514407536070 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.262990502932 -2.161520748989 -0.514407536070 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.262990502932 -2.161520748989 -0.514407536070 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.430557498894 0.000011648550 0.534325691007 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.430557498894 0.000011648550 0.534325691007 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.430557498894 0.000011648550 0.534325691007 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.430557498894 0.000011648550 0.534325691007 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.434456531384 0.000015169403 0.005225905861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.434456531384 0.000015169403 0.005225905861 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.239033210192 0.000017064088 2.603697407846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.239033210192 0.000017064088 2.603697407846 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065903864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_dpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 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0.000506 16 C -0.029883 0.327551 -0.043913 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025571 0.001518 0.002201 0.000506 -0.000009 19 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 0.000132 20 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 23 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343218 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026688 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892627 0.365726 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365726 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892632 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627301 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005206 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O -0.036360 0.002296 0.246285 -0.041649 0.000432 -0.000065 20 O 0.246287 -0.041650 -0.036361 0.002296 -0.000065 0.000432 21 C -0.059601 0.006309 -0.059602 0.006308 -0.000365 -0.000365 22 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 23 H 0.001235 -0.000527 0.001236 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030770 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327551 -0.036319 -0.025571 3 C 0.327553 -0.036318 -0.025572 -0.043913 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005206 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111678 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605967 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111683 0.360620 0.367222 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367222 -0.036783 0.583397 19 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 20 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 3 C -0.049862 0.000024 0.000408 -0.000444 0.002649 4 C 0.005344 -0.000935 0.001171 0.000368 0.001422 5 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 6 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 7 C -0.036360 0.246287 -0.059601 0.003252 0.001235 8 H 0.002296 -0.041650 0.006309 0.000260 -0.000527 9 C 0.246285 -0.036361 -0.059602 0.003252 0.001236 10 H -0.041649 0.002296 0.006308 0.000260 -0.000527 11 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 12 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 13 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 14 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 15 H -0.000061 0.000001 0.000002 0.000000 0.000001 16 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 17 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 18 H 0.000001 -0.000061 0.000002 0.000000 0.000001 19 O 8.247639 -0.048661 0.264798 -0.034085 -0.049626 20 O -0.048661 8.247638 0.264797 -0.034085 -0.049625 21 C 0.264798 0.264797 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147985 3 C -0.147982 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C 0.129725 8 H 0.133402 9 C 0.129723 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276458 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016120 3 C -0.016117 4 C 0.017080 7 C 0.263127 9 C 0.263125 13 C 0.006287 16 C 0.006285 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035102 2 C 0.049082 3 C 0.049088 4 C -0.035100 5 H 0.011831 6 H 0.011830 7 C 0.434936 8 H -0.070861 9 C 0.434932 10 H -0.070863 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688288 20 O -0.688287 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005899 3 C 0.005905 4 C -0.023270 7 C 0.364075 9 C 0.364069 13 C 0.008369 16 C 0.008369 19 O -0.688288 20 O -0.688287 21 C 0.666430 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= -0.0001 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= -0.0001 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0002 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7034 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= -0.0006 XXXZ= -5.4137 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= 2.3190 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065903864D+02 E-N=-2.515053707409D+03 KE= 4.960199737424D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385348 22 O -0.528678 1.004352 23 O -0.499175 1.573285 24 O -0.497108 1.188451 25 O -0.482779 1.455073 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349449 31 O -0.392427 1.552676 32 O -0.380534 1.272572 33 O -0.377142 1.418577 34 O -0.348714 1.567189 35 O -0.344939 1.574102 36 O -0.325572 2.237085 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261941 1.612205 40 O -0.257652 2.138166 41 O -0.232181 1.732967 42 V 0.017470 1.384899 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925707 46 V 0.126804 1.647528 47 V 0.139418 1.036993 48 V 0.145293 1.227533 49 V 0.145501 1.326054 50 V 0.161940 1.279270 51 V 0.163582 1.437121 52 V 0.165199 1.462196 53 V 0.184129 1.231462 54 V 0.185444 1.244469 55 V 0.195132 1.330527 56 V 0.206792 1.720936 57 V 0.211609 1.642410 58 V 0.224739 1.678901 59 V 0.228396 1.345005 60 V 0.238405 2.262698 61 V 0.239835 1.342937 62 V 0.256817 1.671848 63 V 0.284356 1.908812 64 V 0.316902 2.134029 65 V 0.344926 1.940993 66 V 0.412314 2.084099 67 V 0.414580 2.306878 68 V 0.482693 1.591793 69 V 0.507010 2.120536 70 V 0.527164 1.955138 71 V 0.535601 1.884548 72 V 0.540798 2.627003 73 V 0.559943 2.117039 74 V 0.564685 2.336907 75 V 0.581442 1.864692 76 V 0.596313 2.428204 77 V 0.607634 2.275309 78 V 0.616797 2.488702 79 V 0.637086 2.072866 80 V 0.639006 2.727390 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686550 2.258096 84 V 0.708335 2.306677 85 V 0.730287 2.110506 86 V 0.752589 2.250410 87 V 0.794190 2.417479 88 V 0.802983 2.483148 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570424 92 V 0.841881 2.706112 93 V 0.854249 2.520590 94 V 0.856024 2.398284 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396608 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792773 103 V 0.962358 2.762708 104 V 0.964048 2.503742 105 V 0.977223 2.597603 106 V 1.008643 2.595915 107 V 1.070069 2.655768 108 V 1.107316 2.604105 109 V 1.108403 2.749572 110 V 1.147202 2.600380 111 V 1.178598 2.470600 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421367 116 V 1.300879 2.671125 117 V 1.385274 2.960370 118 V 1.393039 2.854087 119 V 1.479627 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806166 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007273 127 V 1.707862 2.953002 128 V 1.712531 3.023381 129 V 1.746572 3.099278 130 V 1.749883 3.004563 131 V 1.761732 3.038214 132 V 1.798944 3.075324 133 V 1.834617 3.160421 134 V 1.851491 3.053068 135 V 1.865302 3.147533 136 V 1.878028 3.566526 137 V 1.928308 3.416689 138 V 1.957435 3.268099 139 V 1.959291 3.421992 140 V 1.999321 3.447028 141 V 2.013071 3.952872 142 V 2.026600 3.614266 143 V 2.043207 3.410272 144 V 2.045763 3.629248 145 V 2.059921 3.704477 146 V 2.110502 3.472697 147 V 2.117960 3.452021 148 V 2.137186 3.626199 149 V 2.218585 3.817084 150 V 2.222345 3.630897 151 V 2.245368 3.718410 152 V 2.250941 3.954273 153 V 2.282064 3.635572 154 V 2.285167 3.656077 155 V 2.310644 3.676157 156 V 2.364174 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906934 159 V 2.446788 3.920772 160 V 2.454273 3.866000 161 V 2.483784 3.936188 162 V 2.494379 3.967511 163 V 2.546862 4.033787 164 V 2.589886 4.107258 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702998 4.205268 171 V 2.743156 4.380076 172 V 2.819706 4.336331 173 V 2.843540 4.520622 174 V 2.878590 4.677368 175 V 2.888331 4.567135 176 V 2.937283 4.677535 177 V 2.970389 4.504519 178 V 3.145815 5.105370 179 V 4.028668 10.807892 180 V 4.182259 10.211087 181 V 4.204135 10.679779 182 V 4.275298 10.184719 183 V 4.293749 10.399079 184 V 4.418463 10.691718 185 V 4.422060 10.511258 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154859 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199737424D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8789 -0.0010 -0.0009 -0.0002 8.7566 9.7012 Low frequencies --- 82.0121 179.8680 221.6565 Diagonal vibrational polarizability: 11.8386859 3.6652701 7.4611418 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 -- 82.0119 179.8633 221.6561 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 5 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 8 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 9 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 10 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 11 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 13 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 14 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 15 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 16 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 17 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 18 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 19 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 20 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 21 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0781 340.8099 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9130 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 7 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 8 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 9 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 10 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 11 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 12 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 13 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 14 1 -0.21 0.00 -0.04 0.16 -0.12 0.06 0.34 0.00 0.15 15 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 16 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 17 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 18 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 19 8 -0.10 -0.02 -0.19 -0.21 -0.04 -0.10 -0.07 0.00 0.01 20 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 22 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3577 482.8097 568.3999 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 7 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 8 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 9 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 10 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 11 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 14 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 16 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 17 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 18 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 19 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 20 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3395 652.8397 733.9137 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 5 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 6 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 7 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 8 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 9 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 10 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 11 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 12 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 13 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 14 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 15 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 16 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 17 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 18 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 19 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 20 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3303 791.6755 812.5854 Red. masses -- 7.1269 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8486 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 0.02 -0.05 0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 3 6 0.02 0.05 0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 4 6 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 5 1 0.36 0.03 0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 6 1 0.36 -0.03 0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 7 6 -0.08 -0.14 0.03 0.02 0.08 0.15 -0.03 0.20 0.09 8 1 0.00 -0.01 -0.02 0.11 0.23 0.09 -0.06 0.23 0.09 9 6 -0.08 0.14 0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 10 1 0.00 0.01 -0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 11 1 0.13 0.05 0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 12 1 0.13 -0.05 0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 13 6 0.06 0.00 -0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 14 1 0.01 -0.01 -0.03 0.31 0.24 0.05 -0.06 0.03 0.09 15 1 0.08 0.02 -0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 6 0.06 0.00 -0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 17 1 0.01 0.01 -0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 18 1 0.08 -0.02 -0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 19 8 -0.05 0.40 0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 20 8 -0.05 -0.40 0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 21 6 0.15 0.00 -0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 0.40 0.00 -0.18 0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7075 859.3931 865.8227 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 5 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 6 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 7 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 8 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.03 0.17 0.00 9 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 10 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 12 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 13 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 15 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 16 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 18 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 19 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 20 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2199 959.8057 971.3699 Red. masses -- 2.3683 2.3705 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2330 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 5 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 6 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 8 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 9 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 10 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 11 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 12 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 13 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 14 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 15 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 16 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 17 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 18 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 19 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6209 1003.2439 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1194 9.9720 3.6463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 0.05 0.05 0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 5 1 0.08 0.05 0.11 0.07 -0.04 0.00 0.10 0.17 0.26 6 1 -0.08 0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 7 6 0.11 -0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 8 1 0.39 -0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 9 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 10 1 -0.39 -0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 11 1 0.17 0.05 0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 12 1 -0.17 0.05 -0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 13 6 0.00 -0.01 0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 14 1 -0.25 0.02 0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 15 1 0.14 -0.01 -0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 16 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 17 1 0.25 0.02 -0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 18 1 -0.14 -0.01 0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 19 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 20 8 0.05 -0.11 -0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 21 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 23 1 0.00 0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6200 1055.8825 Red. masses -- 3.8593 2.7354 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1466 8.9817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 5 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 6 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 7 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 8 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 9 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 10 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 11 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.16 -0.04 -0.12 12 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.16 0.04 -0.12 13 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 14 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 15 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 16 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 17 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 18 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 19 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 20 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7004 1114.8394 1140.4483 Red. masses -- 6.9740 1.7387 2.7902 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0133 0.1832 165.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 5 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 6 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 7 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 8 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 9 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 10 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 11 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 12 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 13 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 14 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 15 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 16 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 17 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 18 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 19 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 20 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8564 1175.9761 1195.8859 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5712 14.4134 112.9474 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 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 6 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 7 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 8 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 9 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 10 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 11 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 12 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 13 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 14 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 15 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 16 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 17 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 18 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 19 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 20 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 -0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 23 1 -0.05 0.00 0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2297 1223.0187 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 6 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 8 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 10 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 11 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 12 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.06 0.30 0.08 15 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 16 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 17 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.06 0.30 -0.08 18 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 19 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1749 1326.5220 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 8 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 9 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 10 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 11 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 12 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 13 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 14 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 15 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 16 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 17 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 18 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2456 1357.9299 1359.2493 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 0.04 0.01 0.10 4 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 6 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 7 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 8 1 -0.10 -0.16 0.06 0.52 0.11 -0.02 -0.24 -0.09 0.05 9 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 10 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 11 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 12 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 14 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 15 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 16 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 17 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 18 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 19 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 20 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1238 1377.1704 1416.8271 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 5 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 6 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 7 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 8 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 9 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 10 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 11 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 12 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 13 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 14 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 15 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 16 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 17 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 18 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 19 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 20 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9346 1457.1118 1517.7678 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.04 0.09 -0.01 0.00 0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 0.01 0.00 -0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 6 1 0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 7 6 0.04 -0.04 0.01 0.05 0.02 -0.01 0.01 0.00 0.00 8 1 -0.35 0.18 -0.10 -0.21 -0.08 0.01 -0.04 0.01 -0.01 9 6 -0.04 -0.04 -0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 10 1 0.35 0.18 0.10 0.21 -0.08 -0.01 0.04 0.01 0.01 11 1 0.00 0.04 0.23 -0.04 0.00 -0.01 -0.01 0.01 0.01 12 1 0.00 0.04 -0.23 0.04 0.00 0.01 0.01 0.01 -0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 14 1 -0.08 0.19 0.07 0.01 0.02 0.01 -0.42 -0.24 -0.13 15 1 -0.01 0.07 -0.04 0.02 0.00 -0.03 -0.13 -0.24 0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 17 1 0.08 0.19 -0.07 -0.01 0.02 -0.01 0.42 -0.24 0.13 18 1 0.01 0.07 0.04 -0.02 0.00 0.03 0.13 -0.24 -0.41 19 8 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8578 1580.6853 1693.7265 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 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 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 12 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 18 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0848 3042.4272 3046.0003 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7848 1.1404 32.8151 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 8 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 0.03 -0.19 -0.47 9 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 10 1 0.00 0.01 -0.04 0.04 0.18 -0.44 -0.03 -0.19 0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.02 -0.03 14 1 0.00 0.00 0.00 -0.02 -0.17 0.46 -0.02 -0.15 0.42 15 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 -0.14 -0.06 -0.10 16 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 17 1 0.00 0.00 0.00 0.02 -0.17 -0.46 0.02 -0.15 -0.42 18 1 0.00 0.00 0.00 0.13 -0.06 0.10 0.14 -0.06 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9030 3061.7855 3075.8345 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0137 102.5520 88.4843 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 0.00 7 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 8 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 9 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 10 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 14 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 15 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 16 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 17 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 18 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4866 3098.4022 3099.9976 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4483 68.3990 10.5903 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 11 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 12 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 13 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 14 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 15 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 16 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 18 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2448 3185.5557 3207.7017 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 6 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 884.378821552.736371703.80720 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150374D-76 -76.822828 -176.891099 Total V=0 0.147906D+16 15.169987 34.930186 Vib (Bot) 0.372536D-90 -90.428832 -208.220081 Vib (Bot) 1 0.251035D+01 0.399734 0.920423 Vib (Bot) 2 0.111674D+01 0.047951 0.110412 Vib (Bot) 3 0.891769D+00 -0.049748 -0.114548 Vib (Bot) 4 0.885551D+00 -0.052786 -0.121545 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271197D+00 -0.566714 -1.304908 Vib (V=0) 0.366423D+02 1.563983 3.601204 Vib (V=0) 1 0.305966D+01 0.485673 1.118304 Vib (V=0) 2 0.172356D+01 0.236427 0.544393 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002677 -0.000044188 0.000021716 2 6 0.000001915 0.000024138 -0.000059924 3 6 0.000002899 -0.000024131 -0.000058532 4 6 -0.000000154 0.000043573 0.000021445 5 1 0.000001102 0.000011124 0.000005418 6 1 0.000001168 -0.000011029 0.000005393 7 6 -0.000056914 -0.000081081 -0.000014269 8 1 -0.000008506 -0.000007021 0.000005025 9 6 -0.000055411 0.000081448 -0.000014466 10 1 -0.000008489 0.000006962 0.000005488 11 1 0.000002149 0.000015348 0.000005369 12 1 0.000002602 -0.000015285 0.000005342 13 6 -0.000011404 -0.000031966 0.000011339 14 1 0.000003280 0.000002522 0.000004463 15 1 0.000009624 0.000003261 -0.000003862 16 6 -0.000011684 0.000032677 0.000010875 17 1 0.000002855 -0.000003010 0.000004530 18 1 0.000009998 -0.000003306 -0.000003403 19 8 0.000045252 0.000011936 0.000043089 20 8 0.000045342 -0.000012803 0.000044594 21 6 -0.000004254 0.000001211 -0.000061600 22 1 0.000015905 -0.000000282 0.000024842 23 1 0.000010048 -0.000000098 -0.000002874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081448 RMS 0.000026925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066396 RMS 0.000011636 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014983 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85541 0.00003 0.00000 0.00015 0.00015 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A8 1.85138 0.00000 0.00000 0.00009 0.00009 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89951 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00007 0.00007 1.85147 A15 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00008 0.00008 1.91154 A21 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91147 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90862 -0.00001 0.00000 -0.00003 -0.00003 1.90859 A27 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A39 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00016 0.00016 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99703 0.00001 0.00000 0.00002 0.00002 -0.99702 D2 -3.12545 0.00001 0.00000 0.00008 0.00008 -3.12536 D3 1.00792 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01528 0.00000 0.00000 0.00008 0.00008 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D12 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D13 -1.09631 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D14 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D17 1.06474 0.00000 0.00000 0.00007 0.00007 1.06481 D18 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D19 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 -0.95469 -0.00001 0.00000 -0.00008 -0.00008 -0.95478 D21 -3.07826 0.00000 0.00000 -0.00002 -0.00002 -3.07828 D22 1.16830 0.00000 0.00000 -0.00008 -0.00008 1.16822 D23 1.08161 -0.00001 0.00000 -0.00013 -0.00013 1.08148 D24 -1.04196 0.00000 0.00000 -0.00007 -0.00007 -1.04203 D25 -3.07858 0.00000 0.00000 -0.00013 -0.00013 -3.07871 D26 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D27 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D28 -0.99743 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D29 0.99706 -0.00001 0.00000 -0.00004 -0.00004 0.99702 D30 -2.14369 0.00000 0.00000 -0.00002 -0.00002 -2.14371 D31 3.12546 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00790 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D34 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D35 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D36 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09629 0.00000 0.00000 0.00003 0.00003 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D40 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D41 1.08328 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D43 3.12584 0.00000 0.00000 0.00001 0.00001 3.12585 D44 3.07829 0.00000 0.00000 -0.00001 -0.00001 3.07828 D45 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D46 0.95472 0.00001 0.00000 0.00006 0.00006 0.95477 D47 1.04199 0.00000 0.00000 0.00004 0.00004 1.04202 D48 3.07862 0.00000 0.00000 0.00009 0.00009 3.07871 D49 -1.08158 0.00001 0.00000 0.00010 0.00010 -1.08148 D50 -1.03917 0.00000 0.00000 -0.00008 -0.00008 -1.03924 D51 0.99746 0.00000 0.00000 -0.00002 -0.00002 0.99744 D52 3.12045 0.00000 0.00000 -0.00001 -0.00001 3.12044 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D55 -2.13729 0.00000 0.00000 0.00004 0.00004 -2.13724 D56 -2.12049 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.02540 0.00000 0.00000 0.00003 0.00003 2.02542 D59 2.13732 0.00000 0.00000 -0.00007 -0.00007 2.13724 D60 -2.02535 0.00000 0.00000 -0.00007 -0.00007 -2.02542 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 1.86414 0.00001 0.00000 0.00048 0.00048 1.86462 D63 -2.30603 0.00001 0.00000 0.00041 0.00041 -2.30562 D64 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D65 -1.86418 -0.00001 0.00000 -0.00045 -0.00045 -1.86462 D66 0.22448 0.00000 0.00000 -0.00038 -0.00038 0.22410 D67 2.30599 -0.00001 0.00000 -0.00037 -0.00037 2.30562 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.10972 0.00000 0.00000 -0.00001 -0.00001 2.10971 D70 -2.10442 0.00000 0.00000 0.00002 0.00002 -2.10441 D71 -2.10977 0.00000 0.00000 0.00006 0.00006 -2.10971 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 2.06901 0.00000 0.00000 0.00006 0.00006 2.06907 D74 2.10437 0.00000 0.00000 0.00004 0.00004 2.10441 D75 -2.06907 0.00000 0.00000 0.00000 0.00000 -2.06907 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 -0.37484 0.00001 0.00000 0.00066 0.00066 -0.37417 D78 -2.43386 -0.00001 0.00000 0.00035 0.00035 -2.43351 D79 1.73778 0.00000 0.00000 0.00061 0.00061 1.73839 D80 0.37485 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D81 2.43388 0.00001 0.00000 -0.00037 -0.00037 2.43351 D82 -1.73776 0.00000 0.00000 -0.00062 -0.00062 -1.73839 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.117685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,20) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,19) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5124 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0471 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2598 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7827 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0763 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0689 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8342 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7825 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0771 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0692 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4405 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5124 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5187 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.7509 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.2742 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9216 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5189 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3558 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.75 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.2745 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5387 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2236 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3727 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8329 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8463 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5381 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2241 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9801 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8327 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8073 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1259 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0748 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7493 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8757 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3002 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9495 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.95 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2897 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2161 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -62.8141 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0769 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 60.8193 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0052 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0683 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -179.0986 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.6999 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3714 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9387 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9718 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.6997 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3896 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7872 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5413 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1486 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1272 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8245 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0755 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8763 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7485 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2998 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2168 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2908 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 62.8129 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8496 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0764 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -60.8199 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0676 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0063 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 179.0973 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.373 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9368 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7013 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7016 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3918 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9701 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5398 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1504 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7885 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4969 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -122.4576 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4954 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 116.0467 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 122.4593 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -116.0441 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0014 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 106.8076 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) -132.1258 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) -12.8641 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) -106.8095 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) 12.8619 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) 132.1236 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0011 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8782 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5746 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.881 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0017 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5455 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5716 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5491 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0018 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -21.4765 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -139.4497 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 99.5674 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) 21.4774 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 139.4509 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -99.5665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C9H12O2|XLT15|06-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.628148012,0.6694345209,1.4872 022199|C,-0.7333756891,1.2945066504,0.1155635193|C,-0.7331188766,-1.29 46042784,0.1157464653|C,-0.6280043274,-0.6693144313,1.4872968248|H,-0. 5585857547,1.2778927427,2.3848366021|H,-0.5583181595,-1.2776315047,2.3 850172092|C,0.4346357223,0.7769068415,-0.7609271441|H,0.3390145192,1.1 877241136,-1.7736554525|C,0.4347903425,-0.7768982631,-0.7608110165|H,0 .3392709789,-1.1878851916,-1.77348094|H,-0.7140439984,-2.3878481169,0. 1498869239|H,-0.7145245344,2.3877592186,0.1495460333|C,-2.0391304102,- 0.7782168309,-0.557130644|H,-2.1038905155,-1.1688449856,-1.5806587743| 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:32:16 2018.