Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1236. 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 23-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\ Extension B3LYP optimisation of product jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- Extension B3LYP optimisation of product jjr115 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12182 2.44251 -0.47774 C 0.5193 1.44815 0.49 C -0.95977 1.00561 0.82354 C -1.37849 2.06889 -0.19113 H 1.02494 1.91717 1.36252 H -1.24431 1.23953 1.87411 C -1.37249 -0.41421 0.53376 C 1.45563 0.45002 -0.13608 O -1.76833 -1.23177 1.32923 O 2.02661 0.49697 -1.19615 O -1.28442 -0.68513 -0.81072 O 1.65318 -0.57935 0.75965 C 2.54976 -1.6448 0.34533 H 2.2179 -2.05981 -0.61154 H 3.56691 -1.24949 0.26573 H 2.45155 -2.36706 1.16336 C -1.66098 -2.02524 -1.2305 H -1.37618 -2.0282 -2.28844 H -1.10491 -2.76958 -0.65179 H -2.73901 -2.1536 -1.09453 H 0.36099 3.13997 -1.12177 H -2.36111 2.33967 -0.49687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,21) 1.065 estimate D2E/DX2 ! ! R4 R(2,3) 1.5795 estimate D2E/DX2 ! ! R5 R(2,5) 1.1122 estimate D2E/DX2 ! ! R6 R(2,8) 1.505 estimate D2E/DX2 ! ! R7 R(3,4) 1.5282 estimate D2E/DX2 ! ! R8 R(3,6) 1.1133 estimate D2E/DX2 ! ! R9 R(3,7) 1.5067 estimate D2E/DX2 ! ! R10 R(4,22) 1.0641 estimate D2E/DX2 ! ! R11 R(7,9) 1.2074 estimate D2E/DX2 ! ! R12 R(7,11) 1.3743 estimate D2E/DX2 ! ! R13 R(8,10) 1.205 estimate D2E/DX2 ! ! R14 R(8,12) 1.3788 estimate D2E/DX2 ! ! R15 R(11,17) 1.4539 estimate D2E/DX2 ! ! R16 R(12,13) 1.4528 estimate D2E/DX2 ! ! R17 R(13,14) 1.0945 estimate D2E/DX2 ! ! R18 R(13,15) 1.0942 estimate D2E/DX2 ! ! R19 R(13,16) 1.0957 estimate D2E/DX2 ! ! R20 R(17,18) 1.0956 estimate D2E/DX2 ! ! R21 R(17,19) 1.0946 estimate D2E/DX2 ! ! R22 R(17,20) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,4) 94.3838 estimate D2E/DX2 ! ! A2 A(2,1,21) 128.2234 estimate D2E/DX2 ! ! A3 A(4,1,21) 137.3884 estimate D2E/DX2 ! ! A4 A(1,2,3) 85.5949 estimate D2E/DX2 ! ! A5 A(1,2,5) 114.3966 estimate D2E/DX2 ! ! A6 A(1,2,8) 115.4059 estimate D2E/DX2 ! ! A7 A(3,2,5) 112.2239 estimate D2E/DX2 ! ! A8 A(3,2,8) 118.9887 estimate D2E/DX2 ! ! A9 A(5,2,8) 108.8561 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.4932 estimate D2E/DX2 ! ! A11 A(2,3,6) 112.3181 estimate D2E/DX2 ! ! A12 A(2,3,7) 118.6798 estimate D2E/DX2 ! ! A13 A(4,3,6) 114.2264 estimate D2E/DX2 ! ! A14 A(4,3,7) 116.9292 estimate D2E/DX2 ! ! A15 A(6,3,7) 108.028 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.5276 estimate D2E/DX2 ! ! A17 A(1,4,22) 137.0957 estimate D2E/DX2 ! ! A18 A(3,4,22) 128.3763 estimate D2E/DX2 ! ! A19 A(3,7,9) 126.9528 estimate D2E/DX2 ! ! A20 A(3,7,11) 110.8766 estimate D2E/DX2 ! ! A21 A(9,7,11) 122.1432 estimate D2E/DX2 ! ! A22 A(2,8,10) 129.4164 estimate D2E/DX2 ! ! A23 A(2,8,12) 108.3021 estimate D2E/DX2 ! ! A24 A(10,8,12) 122.1906 estimate D2E/DX2 ! ! A25 A(7,11,17) 116.5865 estimate D2E/DX2 ! ! A26 A(8,12,13) 116.7866 estimate D2E/DX2 ! ! A27 A(12,13,14) 109.8933 estimate D2E/DX2 ! ! A28 A(12,13,15) 109.2372 estimate D2E/DX2 ! ! A29 A(12,13,16) 102.4268 estimate D2E/DX2 ! ! A30 A(14,13,15) 110.8091 estimate D2E/DX2 ! ! A31 A(14,13,16) 112.0609 estimate D2E/DX2 ! ! A32 A(15,13,16) 112.074 estimate D2E/DX2 ! ! A33 A(11,17,18) 102.3544 estimate D2E/DX2 ! ! A34 A(11,17,19) 110.033 estimate D2E/DX2 ! ! A35 A(11,17,20) 109.1131 estimate D2E/DX2 ! ! A36 A(18,17,19) 112.125 estimate D2E/DX2 ! ! A37 A(18,17,20) 112.0737 estimate D2E/DX2 ! ! A38 A(19,17,20) 110.7971 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.1701 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -112.2629 estimate D2E/DX2 ! ! D3 D(4,1,2,8) 120.271 estimate D2E/DX2 ! ! D4 D(21,1,2,3) -179.1721 estimate D2E/DX2 ! ! D5 D(21,1,2,5) 68.395 estimate D2E/DX2 ! ! D6 D(21,1,2,8) -59.0712 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.1758 estimate D2E/DX2 ! ! D8 D(2,1,4,22) -179.9618 estimate D2E/DX2 ! ! D9 D(21,1,4,3) 179.0609 estimate D2E/DX2 ! ! D10 D(21,1,4,22) -0.7251 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.1494 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -114.517 estimate D2E/DX2 ! ! D13 D(1,2,3,7) 118.1908 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 114.4357 estimate D2E/DX2 ! ! D15 D(5,2,3,6) 0.0681 estimate D2E/DX2 ! ! D16 D(5,2,3,7) -127.2241 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -116.8449 estimate D2E/DX2 ! ! D18 D(8,2,3,6) 128.7874 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 1.4953 estimate D2E/DX2 ! ! D20 D(1,2,8,10) 19.9421 estimate D2E/DX2 ! ! D21 D(1,2,8,12) -163.5257 estimate D2E/DX2 ! ! D22 D(3,2,8,10) 119.4942 estimate D2E/DX2 ! ! D23 D(3,2,8,12) -63.9736 estimate D2E/DX2 ! ! D24 D(5,2,8,10) -110.2546 estimate D2E/DX2 ! ! D25 D(5,2,8,12) 66.2776 estimate D2E/DX2 ! ! D26 D(2,3,4,1) 0.1702 estimate D2E/DX2 ! ! D27 D(2,3,4,22) 179.9843 estimate D2E/DX2 ! ! D28 D(6,3,4,1) 112.643 estimate D2E/DX2 ! ! D29 D(6,3,4,22) -67.5428 estimate D2E/DX2 ! ! D30 D(7,3,4,1) -119.8241 estimate D2E/DX2 ! ! D31 D(7,3,4,22) 59.9901 estimate D2E/DX2 ! ! D32 D(2,3,7,9) 119.6975 estimate D2E/DX2 ! ! D33 D(2,3,7,11) -62.1937 estimate D2E/DX2 ! ! D34 D(4,3,7,9) -140.0833 estimate D2E/DX2 ! ! D35 D(4,3,7,11) 38.0254 estimate D2E/DX2 ! ! D36 D(6,3,7,9) -9.5918 estimate D2E/DX2 ! ! D37 D(6,3,7,11) 168.517 estimate D2E/DX2 ! ! D38 D(3,7,11,17) -179.7527 estimate D2E/DX2 ! ! D39 D(9,7,11,17) -1.5376 estimate D2E/DX2 ! ! D40 D(2,8,12,13) -179.1838 estimate D2E/DX2 ! ! D41 D(10,8,12,13) -2.3491 estimate D2E/DX2 ! ! D42 D(7,11,17,18) -172.5016 estimate D2E/DX2 ! ! D43 D(7,11,17,19) -53.1445 estimate D2E/DX2 ! ! D44 D(7,11,17,20) 68.6133 estimate D2E/DX2 ! ! D45 D(8,12,13,14) -54.9832 estimate D2E/DX2 ! ! D46 D(8,12,13,15) 66.7806 estimate D2E/DX2 ! ! D47 D(8,12,13,16) -174.2414 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121818 2.442509 -0.477738 2 6 0 0.519299 1.448151 0.489998 3 6 0 -0.959771 1.005611 0.823543 4 6 0 -1.378487 2.068887 -0.191125 5 1 0 1.024943 1.917174 1.362521 6 1 0 -1.244307 1.239527 1.874113 7 6 0 -1.372490 -0.414206 0.533761 8 6 0 1.455634 0.450023 -0.136084 9 8 0 -1.768329 -1.231767 1.329227 10 8 0 2.026608 0.496966 -1.196146 11 8 0 -1.284419 -0.685126 -0.810721 12 8 0 1.653177 -0.579347 0.759652 13 6 0 2.549762 -1.644801 0.345328 14 1 0 2.217897 -2.059806 -0.611542 15 1 0 3.566909 -1.249490 0.265730 16 1 0 2.451549 -2.367061 1.163364 17 6 0 -1.660976 -2.025242 -1.230498 18 1 0 -1.376177 -2.028201 -2.288442 19 1 0 -1.104911 -2.769581 -0.651785 20 1 0 -2.739009 -2.153598 -1.094534 21 1 0 0.360987 3.139966 -1.121766 22 1 0 -2.361112 2.339668 -0.496870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528493 0.000000 3 C 2.111912 1.579475 0.000000 4 C 1.341998 2.109700 1.528211 0.000000 5 H 2.231052 1.112185 2.249563 2.865887 0.000000 6 H 2.870253 2.251578 1.113272 2.229585 2.422896 7 C 3.278434 2.655024 1.506715 2.586744 3.445266 8 C 2.564192 1.504979 2.657770 3.264352 2.140991 9 O 4.413210 3.622086 2.432148 3.654827 4.209431 10 O 2.986132 2.453531 3.640923 3.882741 3.093073 11 O 3.353300 3.081581 2.373775 2.824418 4.102207 12 O 3.716632 2.338619 3.056742 4.136195 2.644002 13 C 4.951856 3.702710 4.423821 5.432348 4.005923 14 H 5.075728 4.050233 4.642610 5.491524 4.597438 15 H 5.271651 4.076210 5.087973 5.973046 4.206222 16 H 5.696262 4.329302 4.809106 6.015102 4.519905 17 C 4.785024 4.447265 3.727847 4.233437 5.429600 18 H 4.983905 4.837105 4.365989 4.602703 5.887350 19 H 5.306849 4.661651 4.055827 4.868041 5.528054 20 H 5.324878 5.108807 4.101866 4.527311 6.064292 21 H 1.065044 2.342026 3.175547 2.244788 2.847409 22 H 2.241736 3.172614 2.342425 1.064121 3.886027 6 7 8 9 10 6 H 0.000000 7 C 2.132559 0.000000 8 C 3.457440 3.032139 0.000000 9 O 2.584336 1.207419 3.920394 0.000000 10 O 4.547172 3.921311 1.204967 4.875200 0.000000 11 O 3.303669 1.374331 3.041642 2.261053 3.536777 12 O 3.598019 3.038578 1.378756 3.529415 2.263415 13 C 5.005146 4.115086 2.411879 4.447984 2.690167 14 H 5.389892 4.112250 2.665773 4.510236 2.629722 15 H 5.650655 5.016692 2.739942 5.440230 2.749494 16 H 5.212676 4.339737 3.258278 4.373074 3.735039 17 C 4.524482 2.406506 4.127704 2.682036 4.467772 18 H 5.293609 3.251126 4.335135 3.724999 4.375903 19 H 4.740521 2.650455 4.145864 2.594109 4.557748 20 H 4.749768 2.746671 5.029165 2.768864 5.454074 21 H 3.894089 4.286940 3.066857 5.445494 3.124944 22 H 2.842380 3.102160 4.274164 4.054771 4.810055 11 12 13 14 15 11 O 0.000000 12 O 3.332676 0.000000 13 C 4.118054 1.452832 0.000000 14 H 3.767709 2.095433 1.094515 0.000000 15 H 5.001264 2.086964 1.094164 1.801680 0.000000 16 H 4.547898 1.999075 1.095668 1.816395 1.816243 17 C 1.453932 4.127338 4.512015 3.928098 5.492838 18 H 1.998982 4.535090 4.743073 3.966152 5.618210 19 H 2.098198 3.794249 3.951708 3.398007 4.997841 20 H 2.086335 5.020714 5.504832 4.981264 6.514010 21 H 4.175576 4.363803 5.462334 5.544914 5.609849 22 H 3.226011 5.119962 6.379810 6.351051 6.971732 16 17 18 19 20 16 H 0.000000 17 C 4.770773 0.000000 18 H 5.165392 1.095612 0.000000 19 H 4.013128 1.094604 1.817106 0.000000 20 H 5.664412 1.094128 1.816164 1.801593 0.000000 21 H 6.318197 5.547930 5.575735 6.106757 6.134536 22 H 6.933353 4.481165 4.822666 5.263693 4.548565 21 22 21 H 0.000000 22 H 2.905305 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.121817 2.442509 0.477738 2 6 0 -0.519299 1.448151 -0.489998 3 6 0 0.959771 1.005611 -0.823543 4 6 0 1.378486 2.068887 0.191125 5 1 0 -1.024944 1.917174 -1.362521 6 1 0 1.244307 1.239527 -1.874113 7 6 0 1.372490 -0.414206 -0.533761 8 6 0 -1.455634 0.450023 0.136084 9 8 0 1.768329 -1.231767 -1.329227 10 8 0 -2.026608 0.496966 1.196146 11 8 0 1.284419 -0.685126 0.810721 12 8 0 -1.653177 -0.579347 -0.759652 13 6 0 -2.549762 -1.644802 -0.345328 14 1 0 -2.217897 -2.059806 0.611542 15 1 0 -3.566909 -1.249491 -0.265730 16 1 0 -2.451549 -2.367061 -1.163364 17 6 0 1.660976 -2.025242 1.230498 18 1 0 1.376177 -2.028201 2.288442 19 1 0 1.104911 -2.769581 0.651785 20 1 0 2.739009 -2.153597 1.094534 21 1 0 -0.360988 3.139966 1.121766 22 1 0 2.361111 2.339669 0.496870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003307 0.9197874 0.6633833 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.230201332038 4.615673177434 0.902793878288 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 0.230201332038 4.615673177434 0.902793878288 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 0.230201332038 4.615673177434 0.902793878288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.230201332038 4.615673177434 0.902793878288 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.981333822586 2.736608625026 -0.925962130646 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 -0.981333822586 2.736608625026 -0.925962130646 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 -0.981333822586 2.736608625026 -0.925962130646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.981333822586 2.736608625026 -0.925962130646 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.813703584360 1.900329809002 -1.556270833640 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 1.813703584360 1.900329809002 -1.556270833640 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 1.813703584360 1.900329809002 -1.556270833640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.813703584360 1.900329809002 -1.556270833640 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.604961729960 3.909630418798 0.361173802163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.604961729960 3.909630418798 0.361173802163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.604961729960 3.909630418798 0.361173802163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.604961729960 3.909630418798 0.361173802163 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.936862689408 3.622933444435 -2.574791645290 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 -1.936862689408 3.622933444435 -2.574791645290 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.351398606500 2.342367099992 -3.541560417065 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 2.351398606500 2.342367099992 -3.541560417065 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.593630027513 -0.782735316067 -1.008662215400 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 2.593630027513 -0.782735316067 -1.008662215400 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 2.593630027513 -0.782735316067 -1.008662215400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.593630027513 -0.782735316067 -1.008662215400 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -2.750750145212 0.850419687968 0.257161386083 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 C8 Shell 26 SP 3 bf 81 - 84 -2.750750145212 0.850419687968 0.257161386083 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 C8 Shell 27 SP 1 bf 85 - 88 -2.750750145212 0.850419687968 0.257161386083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -2.750750145212 0.850419687968 0.257161386083 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 3.341657654597 -2.327701545945 -2.511875103422 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 O9 Shell 30 SP 3 bf 96 - 99 3.341657654597 -2.327701545945 -2.511875103422 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 O9 Shell 31 SP 1 bf 100 - 103 3.341657654597 -2.327701545945 -2.511875103422 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 3.341657654597 -2.327701545945 -2.511875103422 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 110 - 110 -3.829734652835 0.939128875289 2.260388249962 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 O10 Shell 34 SP 3 bf 111 - 114 -3.829734652835 0.939128875289 2.260388249962 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 O10 Shell 35 SP 1 bf 115 - 118 -3.829734652835 0.939128875289 2.260388249962 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 119 - 124 -3.829734652835 0.939128875289 2.260388249962 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 125 - 125 2.427200064751 -1.294699954930 1.532040555194 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 O11 Shell 38 SP 3 bf 126 - 129 2.427200064751 -1.294699954930 1.532040555194 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 O11 Shell 39 SP 1 bf 130 - 133 2.427200064751 -1.294699954930 1.532040555194 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 134 - 139 2.427200064751 -1.294699954930 1.532040555194 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 41 S 6 bf 140 - 140 -3.124051906277 -1.094807779816 -1.435534341284 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 O12 Shell 42 SP 3 bf 141 - 144 -3.124051906277 -1.094807779816 -1.435534341284 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 O12 Shell 43 SP 1 bf 145 - 148 -3.124051906277 -1.094807779816 -1.435534341284 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 44 D 1 bf 149 - 154 -3.124051906277 -1.094807779816 -1.435534341284 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 155 - 155 -4.818351588409 -3.108224402725 -0.652575451002 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 46 SP 3 bf 156 - 159 -4.818351588409 -3.108224402725 -0.652575451002 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 47 SP 1 bf 160 - 163 -4.818351588409 -3.108224402725 -0.652575451002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 164 - 169 -4.818351588409 -3.108224402725 -0.652575451002 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 -4.191217460665 -3.892470064835 1.155646793772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 -4.191217460665 -3.892470064835 1.155646793772 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 -6.740481012136 -2.361195278962 -0.502157030276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 -6.740481012136 -2.361195278962 -0.502157030276 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -4.632755629163 -4.473097960497 -2.198439457843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -4.632755629163 -4.473097960497 -2.198439457843 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 55 S 6 bf 176 - 176 3.138790199866 -3.827152031829 2.325304122079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 56 SP 3 bf 177 - 180 3.138790199866 -3.827152031829 2.325304122079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 57 SP 1 bf 181 - 184 3.138790199866 -3.827152031829 2.325304122079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 58 D 1 bf 185 - 190 3.138790199866 -3.827152031829 2.325304122079 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 2.600598088120 -3.832743844450 4.324528546008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 2.600598088120 -3.832743844450 4.324528546008 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 2.087979933100 -5.233749112474 1.231695042538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 2.087979933100 -5.233749112474 1.231695042538 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 5.175977383004 -4.069709291630 2.068369398147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 5.175977383004 -4.069709291630 2.068369398147 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 -0.682168170267 5.933675705344 2.119830420198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 -0.682168170267 5.933675705344 2.119830420198 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 67 S 3 bf 199 - 199 4.461853763854 4.421332740645 0.938948118662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 68 S 1 bf 200 - 200 4.461853763854 4.421332740645 0.938948118662 0.1612777588D+00 0.1000000000D+01 There are 200 symmetry adapted cartesian basis functions of A symmetry. There are 200 symmetry adapted basis functions of A symmetry. 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 733.4398585176 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 200 RedAO= T EigKep= 7.83D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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=206216912. 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) = -611.711801830 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0092