Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14712. 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 11-Dec-2017 ****************************************** %chk=H:\Cyclopentadiene trial fixed coords B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant hf/6-31g(d,p) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Cyclopentadiene fixed coords opt B3LYP -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38445 -1.19042 -0.01789 H 0.73373 -1.19042 -0.01789 H -0.74561 -0.13225 -0.01789 C -0.93151 -1.95606 -1.19781 H -0.72097 -1.6618 -2.22351 C -1.67898 -3.00101 -0.75376 H -2.21059 -3.74441 -1.34602 C -0.93159 -1.95604 1.162 H -0.7211 -1.66183 2.18771 C -1.67906 -3.001 0.71802 H -2.21067 -3.7443 1.31042 C -2.57185 -2.07884 -1.23223 H -1.54855 -2.35731 -1.58665 H -3.12785 -1.59885 -2.07522 C -3.31309 -3.28157 -0.70146 H -3.53408 -4.14415 -1.32602 C -3.62253 -3.0829 0.6072 H -4.15329 -3.75495 1.27999 C -2.5057 -1.16808 -0.03064 H -2.02479 -0.19342 -0.07199 C -3.11901 -1.76474 1.02559 H -3.24443 -1.37578 2.03506 Add virtual bond connecting atoms H13 and C4 Dist= 1.57D+00. The following ModRedundant input section has been read: X 15 B X 17 B X 4 B X 8 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X4 R(4,-1) -0.9315 estimate D2E/DX2 ! ! Y4 R(4,-2) -1.9561 estimate D2E/DX2 ! ! Z4 R(4,-3) -1.1978 estimate D2E/DX2 ! ! X8 R(8,-1) -0.9316 estimate D2E/DX2 ! ! Y8 R(8,-2) -1.956 estimate D2E/DX2 ! ! Z8 R(8,-3) 1.162 estimate D2E/DX2 ! ! X15 R(15,-1) -3.3131 estimate D2E/DX2 ! ! Y15 R(15,-2) -3.2816 estimate D2E/DX2 ! ! Z15 R(15,-3) -0.7015 estimate D2E/DX2 ! ! X17 R(17,-1) -3.6225 estimate D2E/DX2 ! ! Y17 R(17,-2) -3.0829 estimate D2E/DX2 ! ! Z17 R(17,-3) 0.6072 estimate D2E/DX2 ! ! R1 R(1,2) 1.1182 estimate D2E/DX2 ! ! R2 R(1,3) 1.1181 estimate D2E/DX2 ! ! R3 R(1,4) 1.5092 estimate D2E/DX2 ! ! R4 R(1,8) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.3593 estimate D2E/DX2 ! ! R7 R(4,13) 0.8324 estimate D2E/DX2 ! ! R8 R(6,7) 1.089 estimate D2E/DX2 ! ! R9 R(6,10) 1.4718 estimate D2E/DX2 ! ! R10 R(8,9) 1.0876 estimate D2E/DX2 ! ! R11 R(8,10) 1.3593 estimate D2E/DX2 ! ! R12 R(10,11) 1.0891 estimate D2E/DX2 ! ! R13 R(12,13) 1.1182 estimate D2E/DX2 ! ! R14 R(12,14) 1.1181 estimate D2E/DX2 ! ! R15 R(12,15) 1.5092 estimate D2E/DX2 ! ! R16 R(12,19) 1.5092 estimate D2E/DX2 ! ! R17 R(15,16) 1.0876 estimate D2E/DX2 ! ! R18 R(17,18) 1.089 estimate D2E/DX2 ! ! R19 R(17,21) 1.4718 estimate D2E/DX2 ! ! R20 R(19,20) 1.0876 estimate D2E/DX2 ! ! R21 R(19,21) 1.3593 estimate D2E/DX2 ! ! R22 R(21,22) 1.0891 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.8451 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2528 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.2562 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2866 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.2847 estimate D2E/DX2 ! ! A6 A(4,1,8) 102.853 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.9965 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5061 estimate D2E/DX2 ! ! A9 A(1,4,13) 151.4534 estimate D2E/DX2 ! ! A10 A(5,4,6) 128.4975 estimate D2E/DX2 ! ! A11 A(5,4,13) 80.4091 estimate D2E/DX2 ! ! A12 A(6,4,13) 51.2779 estimate D2E/DX2 ! ! A13 A(4,6,7) 127.9886 estimate D2E/DX2 ! ! A14 A(4,6,10) 109.0681 estimate D2E/DX2 ! ! A15 A(7,6,10) 122.9433 estimate D2E/DX2 ! ! A16 A(1,8,9) 121.9991 estimate D2E/DX2 ! ! A17 A(1,8,10) 109.5107 estimate D2E/DX2 ! ! A18 A(9,8,10) 128.4902 estimate D2E/DX2 ! ! A19 A(6,10,8) 109.0622 estimate D2E/DX2 ! ! A20 A(6,10,11) 122.9549 estimate D2E/DX2 ! ! A21 A(8,10,11) 127.9829 estimate D2E/DX2 ! ! A22 A(13,12,14) 108.8451 estimate D2E/DX2 ! ! A23 A(13,12,15) 111.2528 estimate D2E/DX2 ! ! A24 A(13,12,19) 111.2562 estimate D2E/DX2 ! ! A25 A(14,12,15) 111.2866 estimate D2E/DX2 ! ! A26 A(14,12,19) 111.2847 estimate D2E/DX2 ! ! A27 A(15,12,19) 102.853 estimate D2E/DX2 ! ! A28 A(4,13,12) 114.2211 estimate D2E/DX2 ! ! A29 A(12,15,16) 121.9965 estimate D2E/DX2 ! ! A30 A(12,15,17) 109.5061 estimate D2E/DX2 ! ! A31 A(16,15,17) 128.4975 estimate D2E/DX2 ! ! A32 A(15,17,18) 127.9886 estimate D2E/DX2 ! ! A33 A(15,17,21) 109.0681 estimate D2E/DX2 ! ! A34 A(18,17,21) 122.9433 estimate D2E/DX2 ! ! A35 A(12,19,20) 121.9991 estimate D2E/DX2 ! ! A36 A(12,19,21) 109.5107 estimate D2E/DX2 ! ! A37 A(20,19,21) 128.4902 estimate D2E/DX2 ! ! A38 A(17,21,19) 109.0622 estimate D2E/DX2 ! ! A39 A(17,21,22) 122.9549 estimate D2E/DX2 ! ! A40 A(19,21,22) 127.9829 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.7967 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.219 estimate D2E/DX2 ! ! D3 D(2,1,4,13) 161.6951 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.7702 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -119.2141 estimate D2E/DX2 ! ! D6 D(3,1,4,13) -76.7381 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -179.9884 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 0.0273 estimate D2E/DX2 ! ! D9 D(8,1,4,13) 42.5034 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 60.7957 estimate D2E/DX2 ! ! D11 D(2,1,8,10) -119.2177 estimate D2E/DX2 ! ! D12 D(3,1,8,9) -60.7722 estimate D2E/DX2 ! ! D13 D(3,1,8,10) 119.2143 estimate D2E/DX2 ! ! D14 D(4,1,8,9) 179.9851 estimate D2E/DX2 ! ! D15 D(4,1,8,10) -0.0284 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.988 estimate D2E/DX2 ! ! D17 D(1,4,6,10) -0.017 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.005 estimate D2E/DX2 ! ! D19 D(5,4,6,10) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,6,7) 24.4202 estimate D2E/DX2 ! ! D21 D(13,4,6,10) -155.5848 estimate D2E/DX2 ! ! D22 D(1,4,13,12) 22.4402 estimate D2E/DX2 ! ! D23 D(5,4,13,12) -122.0399 estimate D2E/DX2 ! ! D24 D(6,4,13,12) 77.1127 estimate D2E/DX2 ! ! D25 D(4,6,10,8) -0.0017 estimate D2E/DX2 ! ! D26 D(4,6,10,11) -179.9952 estimate D2E/DX2 ! ! D27 D(7,6,10,8) 179.9936 estimate D2E/DX2 ! ! D28 D(7,6,10,11) 0.0001 estimate D2E/DX2 ! ! D29 D(1,8,10,6) 0.0197 estimate D2E/DX2 ! ! D30 D(1,8,10,11) -179.9872 estimate D2E/DX2 ! ! D31 D(9,8,10,6) -179.9949 estimate D2E/DX2 ! ! D32 D(9,8,10,11) -0.0018 estimate D2E/DX2 ! ! D33 D(14,12,13,4) 116.2207 estimate D2E/DX2 ! ! D34 D(15,12,13,4) -120.8002 estimate D2E/DX2 ! ! D35 D(19,12,13,4) -6.7584 estimate D2E/DX2 ! ! D36 D(13,12,15,16) -60.7967 estimate D2E/DX2 ! ! D37 D(13,12,15,17) 119.219 estimate D2E/DX2 ! ! D38 D(14,12,15,16) 60.7702 estimate D2E/DX2 ! ! D39 D(14,12,15,17) -119.2141 estimate D2E/DX2 ! ! D40 D(19,12,15,16) -179.9884 estimate D2E/DX2 ! ! D41 D(19,12,15,17) 0.0273 estimate D2E/DX2 ! ! D42 D(13,12,19,20) 60.7957 estimate D2E/DX2 ! ! D43 D(13,12,19,21) -119.2177 estimate D2E/DX2 ! ! D44 D(14,12,19,20) -60.7722 estimate D2E/DX2 ! ! D45 D(14,12,19,21) 119.2143 estimate D2E/DX2 ! ! D46 D(15,12,19,20) 179.9851 estimate D2E/DX2 ! ! D47 D(15,12,19,21) -0.0284 estimate D2E/DX2 ! ! D48 D(12,15,17,18) 179.988 estimate D2E/DX2 ! ! D49 D(12,15,17,21) -0.017 estimate D2E/DX2 ! ! D50 D(16,15,17,18) 0.005 estimate D2E/DX2 ! ! D51 D(16,15,17,21) 180.0 estimate D2E/DX2 ! ! D52 D(15,17,21,19) -0.0017 estimate D2E/DX2 ! ! D53 D(15,17,21,22) -179.9952 estimate D2E/DX2 ! ! D54 D(18,17,21,19) 179.9936 estimate D2E/DX2 ! ! D55 D(18,17,21,22) 0.0001 estimate D2E/DX2 ! ! D56 D(12,19,21,17) 0.0197 estimate D2E/DX2 ! ! D57 D(12,19,21,22) -179.9872 estimate D2E/DX2 ! ! D58 D(20,19,21,17) -179.9949 estimate D2E/DX2 ! ! D59 D(20,19,21,22) -0.0018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384447 -1.190421 -0.017894 2 1 0 0.733728 -1.190421 -0.017894 3 1 0 -0.745610 -0.132245 -0.017894 4 6 0 -0.931509 -1.956060 -1.197815 5 1 0 -0.720967 -1.661802 -2.223507 6 6 0 -1.678977 -3.001010 -0.753761 7 1 0 -2.210592 -3.744407 -1.346016 8 6 0 -0.931588 -1.956037 1.161995 9 1 0 -0.721102 -1.661833 2.187709 10 6 0 -1.679057 -3.000998 0.718015 11 1 0 -2.210674 -3.744300 1.310419 12 6 0 -2.571852 -2.078841 -1.232228 13 1 0 -1.548547 -2.357309 -1.586654 14 1 0 -3.127854 -1.598847 -2.075224 15 6 0 -3.313092 -3.281566 -0.701464 16 1 0 -3.534080 -4.144148 -1.326024 17 6 0 -3.622534 -3.082897 0.607195 18 1 0 -4.153293 -3.754953 1.279992 19 6 0 -2.505702 -1.168079 -0.030644 20 1 0 -2.024792 -0.193417 -0.071990 21 6 0 -3.119006 -1.764742 1.025587 22 1 0 -3.244427 -1.375776 2.035058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118175 0.000000 3 H 1.118112 1.818840 0.000000 4 C 1.509203 2.179778 2.180154 0.000000 5 H 2.280389 2.683853 2.684191 1.087640 0.000000 6 C 2.344257 3.104976 3.105235 1.359343 2.207128 7 H 3.409041 4.117739 4.117984 2.203679 2.706698 8 C 1.509195 2.179813 2.180125 2.359810 3.404785 9 H 2.280406 2.683923 2.684199 3.404793 4.411216 10 C 2.344305 3.105041 3.105258 2.306757 3.371043 11 H 3.409079 4.117793 4.117981 3.335461 4.364019 12 C 2.654927 3.631908 2.932406 1.645292 2.140638 13 H 2.275470 3.005231 2.838420 0.832426 1.254671 14 H 3.453361 4.394455 3.472552 2.391941 2.412272 15 C 3.662938 4.606181 4.120370 2.770427 3.414580 16 H 4.511751 5.352560 5.057879 3.402579 3.857606 17 C 3.802290 4.790535 4.168186 3.430662 4.295518 18 H 4.739782 5.669595 5.140119 4.444709 5.332602 19 C 2.121411 3.239532 2.042312 2.112176 2.870138 20 H 1.920332 2.933663 1.281786 2.360012 2.912926 21 C 2.982702 4.032649 3.063806 3.124942 4.039529 22 H 3.525401 4.480478 3.464833 4.017186 4.958330 6 7 8 9 10 6 C 0.000000 7 H 1.089045 0.000000 8 C 2.306660 3.335302 0.000000 9 H 3.370929 4.363818 1.087635 0.000000 10 C 1.471776 2.257302 1.359328 2.207044 0.000000 11 H 2.257437 2.656435 2.203628 2.706498 1.089062 12 C 1.369873 1.708088 2.904798 3.910901 2.334718 13 H 1.060695 1.555716 2.845476 3.926089 2.396429 14 H 2.410720 2.444697 3.928201 4.895817 3.444884 15 C 1.658848 1.358372 3.301676 4.205861 2.182592 16 H 2.252922 1.382684 4.213198 5.140142 2.987641 17 C 2.374094 2.499242 2.969648 3.596632 1.948357 18 H 3.290413 3.266514 3.691803 4.121291 2.646906 19 C 2.136822 2.907707 2.126288 2.889582 2.145559 20 H 2.909807 3.777193 2.413430 2.993676 2.937031 21 C 2.601561 3.220060 2.200000 2.666658 1.922598 22 H 3.587413 4.255689 2.539324 2.544072 2.612725 11 12 13 14 15 11 H 0.000000 12 C 3.060925 0.000000 13 H 3.279511 1.118175 0.000000 14 H 4.111784 1.118112 1.818840 0.000000 15 C 2.340325 1.509203 2.179778 2.180154 0.000000 16 H 2.976931 2.280389 2.683853 2.684191 1.087640 17 C 1.710359 2.344257 3.104976 3.105235 1.359343 18 H 1.942887 3.409041 4.117739 4.117984 2.203679 19 C 2.919316 1.509195 2.179813 2.180125 2.359810 20 H 3.815020 2.280406 2.683923 2.684199 3.404793 21 C 2.196553 2.344305 3.105041 3.105258 2.306757 22 H 2.683962 3.409079 4.117793 4.117981 3.335461 16 17 18 19 20 16 H 0.000000 17 C 2.207128 0.000000 18 H 2.706698 1.089045 0.000000 19 C 3.404785 2.306660 3.335302 0.000000 20 H 4.411216 3.370929 4.363818 1.087635 0.000000 21 C 3.371043 1.471776 2.257302 1.359328 2.207044 22 H 4.364019 2.257437 2.656435 2.203628 2.706498 21 22 21 C 0.000000 22 H 1.089062 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.958439 0.182226 0.009427 2 1 0 -2.917740 0.150692 -0.564213 3 1 0 -2.187379 0.383191 1.085240 4 6 0 -1.180397 -1.100493 -0.154817 5 1 0 -1.581376 -2.061848 0.158189 6 6 0 0.023455 -0.831211 -0.725817 7 1 0 0.817327 -1.532558 -0.978602 8 6 0 -1.018084 1.219699 -0.553646 9 1 0 -1.277935 2.275297 -0.587415 10 6 0 0.124715 0.615856 -0.974546 11 1 0 0.999995 1.079294 -1.427498 12 6 0 0.287031 -1.110206 0.589190 13 1 0 -0.473463 -1.537744 -0.110220 14 1 0 0.461674 -1.836828 1.420872 15 6 0 1.571835 -0.784291 -0.132441 16 1 0 2.157679 -1.547648 -0.639424 17 6 0 1.826137 0.546940 -0.027706 18 1 0 2.669933 1.102242 -0.434730 19 6 0 -0.150831 0.233540 1.118618 20 1 0 -1.062520 0.355049 1.699141 21 6 0 0.751759 1.181758 0.752577 22 1 0 0.730721 2.247943 0.973627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8760774 2.0577376 1.6668938 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 591.2474866409 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 7.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -384.326523081 A.U. after 22 cycles NFock= 22 Conv=0.60D-08 -V/T= 1.9889 ********************************************************************** 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) 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) (A) (A) (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 -- -11.29510 -11.28351 -11.25404 -11.24202 -11.24143 Alpha occ. eigenvalues -- -11.22098 -11.21675 -11.19111 -11.18487 -11.16897 Alpha occ. eigenvalues -- -1.48998 -1.21041 -1.13386 -1.01852 -0.97438 Alpha occ. eigenvalues -- -0.93298 -0.85332 -0.83286 -0.76534 -0.74908 Alpha occ. eigenvalues -- -0.72703 -0.68080 -0.64466 -0.60388 -0.59539 Alpha occ. eigenvalues -- -0.59017 -0.55413 -0.54542 -0.52150 -0.49879 Alpha occ. eigenvalues -- -0.48392 -0.44045 -0.42308 -0.27770 -0.19008 Alpha occ. eigenvalues -- -0.15359 Alpha virt. eigenvalues -- 0.13986 0.18448 0.19112 0.22197 0.23596 Alpha virt. eigenvalues -- 0.25488 0.26883 0.28287 0.29781 0.31421 Alpha virt. eigenvalues -- 0.32328 0.32523 0.34010 0.35633 0.37305 Alpha virt. eigenvalues -- 0.38300 0.40495 0.43605 0.45027 0.46222 Alpha virt. eigenvalues -- 0.48862 0.52802 0.55662 0.59019 0.60702 Alpha virt. eigenvalues -- 0.64058 0.68272 0.71607 0.73518 0.75033 Alpha virt. eigenvalues -- 0.75704 0.78131 0.81643 0.82293 0.85113 Alpha virt. eigenvalues -- 0.85951 0.86580 0.88287 0.91269 0.92434 Alpha virt. eigenvalues -- 0.94768 0.95434 0.97674 0.99697 1.00800 Alpha virt. eigenvalues -- 1.01984 1.03953 1.04362 1.05408 1.06471 Alpha virt. eigenvalues -- 1.08664 1.09196 1.10669 1.11404 1.11888 Alpha virt. eigenvalues -- 1.15561 1.16567 1.18946 1.20502 1.21009 Alpha virt. eigenvalues -- 1.23581 1.26682 1.30690 1.35059 1.36173 Alpha virt. eigenvalues -- 1.40644 1.43283 1.45253 1.48339 1.49876 Alpha virt. eigenvalues -- 1.53341 1.59866 1.62389 1.66233 1.68948 Alpha virt. eigenvalues -- 1.72403 1.72865 1.73846 1.81584 1.86272 Alpha virt. eigenvalues -- 1.90860 1.96134 2.03002 2.05432 2.07054 Alpha virt. eigenvalues -- 2.08610 2.11041 2.13131 2.15973 2.17034 Alpha virt. eigenvalues -- 2.20009 2.23030 2.25899 2.26522 2.28311 Alpha virt. eigenvalues -- 2.29374 2.32053 2.34991 2.35916 2.38556 Alpha virt. eigenvalues -- 2.40152 2.42336 2.45235 2.49955 2.51543 Alpha virt. eigenvalues -- 2.55607 2.56805 2.57984 2.58328 2.60664 Alpha virt. eigenvalues -- 2.63222 2.67783 2.69288 2.71131 2.71820 Alpha virt. eigenvalues -- 2.73642 2.75494 2.76989 2.77760 2.79789 Alpha virt. eigenvalues -- 2.83178 2.84156 2.84297 2.85668 2.88530 Alpha virt. eigenvalues -- 2.90672 2.91511 2.93906 2.96927 2.97361 Alpha virt. eigenvalues -- 2.98540 3.00426 3.03121 3.04557 3.06687 Alpha virt. eigenvalues -- 3.09797 3.11940 3.14234 3.15234 3.19983 Alpha virt. eigenvalues -- 3.22091 3.27823 3.31952 3.34521 3.36918 Alpha virt. eigenvalues -- 3.45919 3.47518 3.53796 3.57724 3.59863 Alpha virt. eigenvalues -- 3.60494 3.63461 3.64530 3.69117 3.70467 Alpha virt. eigenvalues -- 3.79492 3.84568 3.94342 3.98136 4.01521 Alpha virt. eigenvalues -- 4.14241 4.23763 4.30125 4.87183 4.88449 Alpha virt. eigenvalues -- 5.00704 5.03160 5.09010 5.18354 5.27581 Alpha virt. eigenvalues -- 5.32741 5.45475 5.51525 5.59677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974444 0.400650 0.439612 0.378672 -0.023096 -0.041568 2 H 0.400650 0.542130 -0.039461 -0.031237 -0.002554 -0.001768 3 H 0.439612 -0.039461 0.732192 -0.101995 0.006747 0.012049 4 C 0.378672 -0.031237 -0.101995 6.985659 0.106911 -0.434481 5 H -0.023096 -0.002554 0.006747 0.106911 0.667951 0.033348 6 C -0.041568 -0.001768 0.012049 -0.434481 0.033348 6.116584 7 H -0.000483 0.000088 -0.000207 -0.007146 0.000983 0.442833 8 C 0.409772 -0.031321 -0.087129 0.007020 -0.000618 -0.046041 9 H -0.030555 -0.000138 -0.000525 0.004097 -0.000050 0.001879 10 C -0.090766 0.001894 -0.000731 0.051951 -0.006590 0.500472 11 H 0.001802 -0.000076 -0.000042 -0.003339 0.000219 -0.013798 12 C -0.019657 0.000846 0.010864 -0.711576 0.068470 0.216186 13 H -0.032401 0.000693 -0.001879 0.500833 -0.025148 -0.070002 14 H 0.001619 -0.000048 0.002247 -0.243978 0.040270 0.093198 15 C 0.006057 -0.000277 0.000277 0.175710 -0.013662 -0.380083 16 H -0.000105 0.000000 0.000019 -0.006072 0.000669 -0.053342 17 C 0.007561 -0.000153 0.000132 0.031282 -0.001380 -0.152993 18 H -0.000065 -0.000001 0.000001 0.000607 -0.000009 0.000199 19 C -0.142319 0.011721 -0.034146 -0.373611 0.027066 -0.030881 20 H -0.052381 0.003639 -0.044373 -0.031178 0.001083 0.015668 21 C -0.015269 0.000555 0.007795 0.006637 -0.001378 -0.112948 22 H 0.000435 0.000006 0.000382 -0.000009 0.000004 -0.000662 7 8 9 10 11 12 1 C -0.000483 0.409772 -0.030555 -0.090766 0.001802 -0.019657 2 H 0.000088 -0.031321 -0.000138 0.001894 -0.000076 0.000846 3 H -0.000207 -0.087129 -0.000525 -0.000731 -0.000042 0.010864 4 C -0.007146 0.007020 0.004097 0.051951 -0.003339 -0.711576 5 H 0.000983 -0.000618 -0.000050 -0.006590 0.000219 0.068470 6 C 0.442833 -0.046041 0.001879 0.500472 -0.013798 0.216186 7 H 0.529081 0.002129 -0.000036 -0.008716 0.002235 -0.087595 8 C 0.002129 5.549069 0.405002 0.783973 -0.008117 -0.039079 9 H -0.000036 0.405002 0.505806 -0.024926 -0.000040 -0.000148 10 C -0.008716 0.783973 -0.024926 5.429258 0.449193 -0.178671 11 H 0.002235 -0.008117 -0.000040 0.449193 0.509636 0.015237 12 C -0.087595 -0.039079 -0.000148 -0.178671 0.015237 5.824829 13 H -0.014912 0.012789 -0.000292 0.013800 0.000385 -0.072950 14 H -0.001235 -0.001500 0.000006 -0.006407 0.000321 0.413814 15 C -0.080200 -0.004676 -0.000119 -0.082731 -0.036601 0.219930 16 H -0.024381 -0.000511 0.000003 0.000081 0.000835 -0.007815 17 C -0.018504 -0.064382 0.000132 -0.164449 -0.115966 -0.092996 18 H -0.000470 0.000181 0.000023 -0.018508 -0.005115 0.002207 19 C 0.022715 -0.367010 0.001025 -0.295394 0.016120 0.643719 20 H -0.000637 -0.003580 0.000064 0.006869 -0.000367 -0.031448 21 C 0.003407 -0.282488 0.002340 -0.212910 -0.033576 -0.061797 22 H -0.000008 -0.004068 -0.002047 -0.012688 0.000386 0.003661 13 14 15 16 17 18 1 C -0.032401 0.001619 0.006057 -0.000105 0.007561 -0.000065 2 H 0.000693 -0.000048 -0.000277 0.000000 -0.000153 -0.000001 3 H -0.001879 0.002247 0.000277 0.000019 0.000132 0.000001 4 C 0.500833 -0.243978 0.175710 -0.006072 0.031282 0.000607 5 H -0.025148 0.040270 -0.013662 0.000669 -0.001380 -0.000009 6 C -0.070002 0.093198 -0.380083 -0.053342 -0.152993 0.000199 7 H -0.014912 -0.001235 -0.080200 -0.024381 -0.018504 -0.000470 8 C 0.012789 -0.001500 -0.004676 -0.000511 -0.064382 0.000181 9 H -0.000292 0.000006 -0.000119 0.000003 0.000132 0.000023 10 C 0.013800 -0.006407 -0.082731 0.000081 -0.164449 -0.018508 11 H 0.000385 0.000321 -0.036601 0.000835 -0.115966 -0.005115 12 C -0.072950 0.413814 0.219930 -0.007815 -0.092996 0.002207 13 H 0.628115 -0.049005 0.023213 -0.000632 0.004832 -0.000033 14 H -0.049005 0.749093 -0.180457 0.008792 0.002545 -0.000434 15 C 0.023213 -0.180457 5.779830 0.402609 0.616527 -0.041630 16 H -0.000632 0.008792 0.402609 0.517382 -0.017666 -0.001652 17 C 0.004832 0.002545 0.616527 -0.017666 5.432976 0.425974 18 H -0.000033 -0.000434 -0.041630 -0.001652 0.425974 0.531144 19 C -0.055797 0.004950 -0.159346 0.002391 -0.112693 0.001825 20 H 0.000086 0.001675 0.001003 0.000038 0.002309 -0.000082 21 C 0.001754 -0.001793 -0.040106 0.001089 0.552313 -0.034050 22 H -0.000071 -0.000126 0.003974 -0.000079 -0.027785 -0.000267 19 20 21 22 1 C -0.142319 -0.052381 -0.015269 0.000435 2 H 0.011721 0.003639 0.000555 0.000006 3 H -0.034146 -0.044373 0.007795 0.000382 4 C -0.373611 -0.031178 0.006637 -0.000009 5 H 0.027066 0.001083 -0.001378 0.000004 6 C -0.030881 0.015668 -0.112948 -0.000662 7 H 0.022715 -0.000637 0.003407 -0.000008 8 C -0.367010 -0.003580 -0.282488 -0.004068 9 H 0.001025 0.000064 0.002340 -0.002047 10 C -0.295394 0.006869 -0.212910 -0.012688 11 H 0.016120 -0.000367 -0.033576 0.000386 12 C 0.643719 -0.031448 -0.061797 0.003661 13 H -0.055797 0.000086 0.001754 -0.000071 14 H 0.004950 0.001675 -0.001793 -0.000126 15 C -0.159346 0.001003 -0.040106 0.003974 16 H 0.002391 0.000038 0.001089 -0.000079 17 C -0.112693 0.002309 0.552313 -0.027785 18 H 0.001825 -0.000082 -0.034050 -0.000267 19 C 5.957807 0.449632 0.731923 -0.024408 20 H 0.449632 0.556079 -0.024538 -0.001088 21 C 0.731923 -0.024538 5.161329 0.407989 22 H -0.024408 -0.001088 0.407989 0.495110 Mulliken charges: 1 1 C -0.171959 2 H 0.144813 3 H 0.098171 4 C -0.304758 5 H 0.120764 6 C -0.093850 7 H 0.241060 8 C -0.229414 9 H 0.138501 10 C -0.134004 11 H 0.220669 12 C -0.116032 13 H 0.136622 14 H 0.166457 15 C -0.209244 16 H 0.178346 17 C -0.307616 18 H 0.140153 19 C -0.275289 20 H 0.151528 21 C -0.056277 22 H 0.161360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071025 4 C -0.047372 6 C 0.147211 8 C -0.090913 10 C 0.086666 12 C 0.050425 15 C -0.030898 17 C -0.167463 19 C -0.123762 21 C 0.105082 Electronic spatial extent (au): = 912.0575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5077 Y= -1.3535 Z= -0.5668 Tot= 1.5527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7684 YY= -54.3104 ZZ= -68.1733 XY= -1.8948 XZ= -7.5741 YZ= 0.7208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0177 YY= 7.4403 ZZ= -6.4226 XY= -1.8948 XZ= -7.5741 YZ= 0.7208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3439 YYY= 1.8503 ZZZ= 0.9301 XYY= 7.6800 XXY= 1.5679 XXZ= -5.2552 XZZ= 0.7248 YZZ= -3.1437 YYZ= 2.2550 XYZ= 1.5216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.3217 YYYY= -379.7364 ZZZZ= -276.0921 XXXY= -9.0122 XXXZ= -25.1404 YYYX= -7.8620 YYYZ= 5.9699 ZZZX= -18.8146 ZZZY= 0.4021 XXYY= -164.8945 XXZZ= -147.8550 YYZZ= -112.1586 XXYZ= -1.5778 YYXZ= -11.5254 ZZXY= -2.4948 N-N= 5.912474866409D+02 E-N=-2.079426581368D+03 KE= 3.886587545040D+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 0.034129487 0.025242484 0.007937281 2 1 -0.018640924 -0.006762131 -0.004577353 3 1 0.048874481 -0.018211222 0.000362579 4 6 0.534501713 0.292851993 0.055325699 5 1 0.054477369 -0.027557102 -0.005253153 6 6 0.061297504 -0.305203279 0.162429049 7 1 0.112685646 -0.070101801 -0.007316828 8 6 0.084612881 -0.079090946 0.017610954 9 1 -0.004622701 -0.005046817 -0.011107831 10 6 0.194197847 -0.102390924 0.096924225 11 1 0.068872164 -0.009151484 -0.002784083 12 6 -0.351853849 0.169640865 0.135425832 13 1 -0.182530204 -0.065767788 -0.319655721 14 1 0.040921153 -0.011218289 -0.028724720 15 6 -0.200755345 0.037220263 -0.029404996 16 1 -0.013876899 0.004270515 0.009436668 17 6 -0.093871808 0.051280829 0.033491940 18 1 0.020747017 -0.001436784 -0.004561022 19 6 -0.224569257 0.100430252 -0.032680382 20 1 -0.055324297 -0.018895073 0.000698004 21 6 -0.119401169 0.048592296 -0.063141190 22 1 0.010129192 -0.008695855 -0.010434953 ------------------------------------------------------------------- Cartesian Forces: Max 0.534501713 RMS 0.126471839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.650728397 RMS 0.139161862 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00960 0.01237 0.01320 0.01380 0.01621 Eigenvalues --- 0.01681 0.01825 0.01860 0.01937 0.02182 Eigenvalues --- 0.02234 0.02349 0.02604 0.03047 0.04890 Eigenvalues --- 0.06149 0.06339 0.06623 0.08056 0.08224 Eigenvalues --- 0.09182 0.12635 0.15582 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17230 0.20371 0.21526 0.23664 0.28135 Eigenvalues --- 0.29034 0.30124 0.31468 0.31750 0.31756 Eigenvalues --- 0.31756 0.32561 0.33745 0.34921 0.34921 Eigenvalues --- 0.34923 0.34923 0.35087 0.35087 0.35087 Eigenvalues --- 0.35087 0.36201 0.37314 0.39971 0.44838 Eigenvalues --- 0.47355 0.48512 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50000 0.51534 0.52482 Eigenvalues --- 0.87293 RFO step: Lambda=-1.47944301D+00 EMin= 9.60139424D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.17528710 RMS(Int)= 0.00837385 Iteration 2 RMS(Cart)= 0.01945487 RMS(Int)= 0.00067692 Iteration 3 RMS(Cart)= 0.00020630 RMS(Int)= 0.00067175 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00067175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.76030 0.11096 0.00000 0.01962 0.01787 -1.74243 Y4 -3.69642 0.28262 0.00000 0.06585 0.06470 -3.63172 Z4 -2.26354 -0.07838 0.00000 -0.01947 -0.01810 -2.28164 X8 -1.76045 0.32751 0.00000 0.07461 0.07604 -1.68441 Y8 -3.69637 -0.05414 0.00000 -0.01642 -0.01553 -3.71190 Z8 2.19585 0.06389 0.00000 0.01573 0.01582 2.21168 X15 -6.26084 -0.00767 0.00000 0.00631 0.00650 -6.25433 Y15 -6.20126 -0.38536 0.00000 -0.09073 -0.09019 -6.29146 Z15 -1.32558 0.09838 0.00000 0.02521 0.02436 -1.30121 X17 -6.84560 -0.43080 0.00000 -0.10054 -0.10041 -6.94601 Y17 -5.82583 0.15688 0.00000 0.04130 0.04103 -5.78480 Z17 1.14743 -0.08390 0.00000 -0.02146 -0.02208 1.12535 R1 2.11304 -0.01864 0.00000 -0.00461 -0.00461 2.10844 R2 2.11293 -0.03302 0.00000 -0.00816 -0.00816 2.10477 R3 2.85198 0.02440 0.00000 0.00672 0.00660 2.85858 R4 2.85197 0.06482 0.00000 0.01191 0.01297 2.86494 R5 2.05534 0.00804 0.00000 0.00195 0.00195 2.05729 R6 2.56879 0.29201 0.00000 0.06533 0.06551 2.63430 R7 1.57306 0.43654 0.00000 0.08306 0.08274 1.65580 R8 2.05800 -0.00318 0.00000 -0.00077 -0.00077 2.05723 R9 2.78125 -0.00345 0.00000 -0.00018 -0.00090 2.78035 R10 2.05533 -0.01274 0.00000 -0.00309 -0.00309 2.05224 R11 2.56876 -0.14041 0.00000 -0.03146 -0.03211 2.53665 R12 2.05803 -0.02889 0.00000 -0.00701 -0.00701 2.05102 R13 2.11304 0.65073 0.00000 0.16421 0.16486 2.27791 R14 2.11293 -0.00351 0.00000 -0.00087 -0.00087 2.11206 R15 2.85198 -0.24324 0.00000 -0.05893 -0.05807 2.79391 R16 2.85197 0.03395 0.00000 0.00793 0.00855 2.86052 R17 2.05534 -0.00599 0.00000 -0.00145 -0.00145 2.05389 R18 2.05800 -0.01204 0.00000 -0.00292 -0.00292 2.05507 R19 2.78125 -0.09552 0.00000 -0.02134 -0.02167 2.75958 R20 2.05533 -0.04142 0.00000 -0.01005 -0.01005 2.04529 R21 2.56876 -0.07623 0.00000 -0.01503 -0.01459 2.55417 R22 2.05803 -0.01394 0.00000 -0.00339 -0.00339 2.05464 A1 1.89971 -0.00460 0.00000 -0.00150 -0.00152 1.89819 A2 1.94173 0.03008 0.00000 0.00880 0.00929 1.95102 A3 1.94179 -0.06997 0.00000 -0.01893 -0.01886 1.92293 A4 1.94232 -0.04706 0.00000 -0.01354 -0.01376 1.92856 A5 1.94229 0.05214 0.00000 0.01397 0.01427 1.95655 A6 1.79512 0.04077 0.00000 0.01160 0.01108 1.80621 A7 2.12924 0.09106 0.00000 0.02221 0.02238 2.15162 A8 1.91124 -0.15554 0.00000 -0.03873 -0.03845 1.87279 A9 2.64336 -0.05730 0.00000 -0.01471 -0.01763 2.62573 A10 2.24270 0.06452 0.00000 0.01653 0.01513 2.25784 A11 1.40340 -0.07320 0.00000 -0.01927 -0.01731 1.38609 A12 0.89497 0.21415 0.00000 0.05818 0.05756 0.95252 A13 2.23382 -0.04456 0.00000 -0.01204 -0.01221 2.22161 A14 1.90360 0.06690 0.00000 0.01806 0.01817 1.92177 A15 2.14577 -0.02235 0.00000 -0.00602 -0.00618 2.13958 A16 2.12929 -0.03481 0.00000 -0.00781 -0.00807 2.12122 A17 1.91132 0.07522 0.00000 0.01713 0.01718 1.92851 A18 2.24258 -0.04038 0.00000 -0.00932 -0.00960 2.23298 A19 1.90349 -0.02729 0.00000 -0.00805 -0.00873 1.89477 A20 2.14597 0.02951 0.00000 0.00832 0.00864 2.15461 A21 2.23372 -0.00221 0.00000 -0.00027 0.00005 2.23378 A22 1.89971 -0.04795 0.00000 -0.01105 -0.01081 1.88890 A23 1.94173 -0.03325 0.00000 -0.00885 -0.00836 1.93336 A24 1.94179 0.19579 0.00000 0.05297 0.05258 1.99437 A25 1.94232 0.03751 0.00000 0.00758 0.00763 1.94995 A26 1.94229 -0.10609 0.00000 -0.02881 -0.02861 1.91367 A27 1.79512 -0.04273 0.00000 -0.01112 -0.01179 1.78333 A28 1.99353 -0.00635 0.00000 -0.00223 -0.00530 1.98824 A29 2.12924 -0.01602 0.00000 -0.00498 -0.00466 2.12458 A30 1.91124 0.05609 0.00000 0.01648 0.01531 1.92655 A31 2.24270 -0.04005 0.00000 -0.01149 -0.01113 2.23158 A32 2.23382 -0.00021 0.00000 0.00085 0.00116 2.23499 A33 1.90360 -0.00457 0.00000 -0.00305 -0.00421 1.89939 A34 2.14577 0.00479 0.00000 0.00220 0.00247 2.14824 A35 2.12929 -0.00741 0.00000 -0.00128 -0.00180 2.12749 A36 1.91132 0.03583 0.00000 0.00826 0.00921 1.92053 A37 2.24258 -0.02842 0.00000 -0.00697 -0.00749 2.23508 A38 1.90349 -0.04454 0.00000 -0.01054 -0.01045 1.89305 A39 2.14597 0.02264 0.00000 0.00537 0.00525 2.15122 A40 2.23372 0.02190 0.00000 0.00517 0.00507 2.23879 D1 -1.06110 0.03646 0.00000 0.01041 0.01031 -1.05079 D2 2.08076 -0.11289 0.00000 -0.03325 -0.03272 2.04804 D3 2.82211 0.15814 0.00000 0.04737 0.04707 2.86918 D4 1.06064 0.01877 0.00000 0.00521 0.00520 1.06584 D5 -2.08068 -0.13058 0.00000 -0.03846 -0.03783 -2.11851 D6 -1.33933 0.14045 0.00000 0.04216 0.04196 -1.29737 D7 -3.14139 0.08090 0.00000 0.02179 0.02163 -3.11976 D8 0.00048 -0.06844 0.00000 -0.02187 -0.02140 -0.02093 D9 0.74182 0.20259 0.00000 0.05875 0.05839 0.80021 D10 1.06109 -0.01134 0.00000 -0.00325 -0.00314 1.05794 D11 -2.08074 0.08991 0.00000 0.02761 0.02798 -2.05276 D12 -1.06068 0.00698 0.00000 0.00212 0.00215 -1.05852 D13 2.08068 0.10822 0.00000 0.03298 0.03328 2.11396 D14 3.14133 0.01387 0.00000 0.00468 0.00494 -3.13692 D15 -0.00050 0.11512 0.00000 0.03554 0.03606 0.03557 D16 3.14138 0.08257 0.00000 0.02452 0.02394 -3.11787 D17 -0.00030 0.00208 0.00000 0.00182 0.00163 0.00133 D18 0.00009 -0.07927 0.00000 -0.02279 -0.02260 -0.02251 D19 3.14159 -0.15976 0.00000 -0.04549 -0.04491 3.09669 D20 0.42621 0.18690 0.00000 0.05561 0.05653 0.48274 D21 -2.71547 0.10641 0.00000 0.03292 0.03423 -2.68124 D22 0.39166 0.26877 0.00000 0.06933 0.06996 0.46162 D23 -2.13000 0.33180 0.00000 0.09055 0.08996 -2.04004 D24 1.34587 0.52192 0.00000 0.14710 0.14623 1.49210 D25 -0.00003 0.07476 0.00000 0.02188 0.02195 0.02192 D26 -3.14151 0.05024 0.00000 0.01431 0.01429 -3.12722 D27 3.14148 -0.00084 0.00000 0.00057 0.00089 -3.14082 D28 0.00000 -0.02536 0.00000 -0.00701 -0.00677 -0.00677 D29 0.00034 -0.11903 0.00000 -0.03605 -0.03609 -0.03575 D30 -3.14137 -0.09292 0.00000 -0.02799 -0.02799 3.11383 D31 -3.14150 -0.00933 0.00000 -0.00261 -0.00245 3.13923 D32 -0.00003 0.01678 0.00000 0.00545 0.00565 0.00562 D33 2.02843 0.17296 0.00000 0.04539 0.04622 2.07465 D34 -2.10836 0.16543 0.00000 0.04154 0.04307 -2.06529 D35 -0.11796 0.21034 0.00000 0.05431 0.05526 -0.06270 D36 -1.06110 0.10038 0.00000 0.02621 0.02605 -1.03506 D37 2.08076 0.00822 0.00000 -0.00452 -0.00495 2.07582 D38 1.06064 0.04200 0.00000 0.01120 0.01171 1.07235 D39 -2.08068 -0.05016 0.00000 -0.01953 -0.01928 -2.09996 D40 -3.14139 -0.08926 0.00000 -0.02541 -0.02492 3.11687 D41 0.00048 -0.18142 0.00000 -0.05614 -0.05591 -0.05544 D42 1.06109 0.03043 0.00000 0.01023 0.01006 1.07115 D43 -2.08074 0.07147 0.00000 0.02318 0.02290 -2.05785 D44 -1.06068 0.02927 0.00000 0.00753 0.00804 -1.05264 D45 2.08068 0.07031 0.00000 0.02047 0.02087 2.10155 D46 3.14133 0.06060 0.00000 0.01881 0.01880 -3.12305 D47 -0.00050 0.10164 0.00000 0.03176 0.03164 0.03114 D48 3.14138 0.07379 0.00000 0.02338 0.02385 -3.11795 D49 -0.00030 0.19315 0.00000 0.05950 0.05997 0.05967 D50 0.00009 -0.02608 0.00000 -0.00992 -0.00954 -0.00945 D51 3.14159 0.09327 0.00000 0.02620 0.02658 -3.11501 D52 -0.00003 -0.12757 0.00000 -0.03900 -0.03847 -0.03850 D53 -3.14151 -0.07585 0.00000 -0.02329 -0.02295 3.11872 D54 3.14148 -0.01548 0.00000 -0.00508 -0.00453 3.13695 D55 0.00000 0.03624 0.00000 0.01062 0.01099 0.01099 D56 0.00034 0.00642 0.00000 0.00151 0.00175 0.00209 D57 -3.14137 -0.04864 0.00000 -0.01521 -0.01478 3.12703 D58 -3.14150 0.05090 0.00000 0.01553 0.01559 -3.12591 D59 -0.00003 -0.00417 0.00000 -0.00118 -0.00094 -0.00097 Item Value Threshold Converged? Maximum Force 0.650728 0.000450 NO RMS Force 0.139162 0.000300 NO Maximum Displacement 0.759061 0.001800 NO RMS Displacement 0.187765 0.001200 NO Predicted change in Energy=-6.364123D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479030 -1.108614 -0.011286 2 1 0 0.625324 -0.949774 -0.004637 3 1 0 -0.983726 -0.115741 -0.006125 4 6 0 -0.922053 -1.921823 -1.207394 5 1 0 -0.760912 -1.606572 -2.236888 6 6 0 -1.484327 -3.101279 -0.721600 7 1 0 -1.888727 -3.927685 -1.303533 8 6 0 -0.891351 -1.964255 1.170368 9 1 0 -0.710540 -1.645867 2.192783 10 6 0 -1.439808 -3.114680 0.748963 11 1 0 -1.808996 -3.938703 1.351187 12 6 0 -2.659276 -2.148572 -1.295856 13 1 0 -1.526578 -2.403741 -1.619762 14 1 0 -3.209968 -1.792787 -2.201011 15 6 0 -3.309649 -3.329295 -0.688572 16 1 0 -3.421940 -4.263226 -1.233045 17 6 0 -3.675669 -3.061187 0.595509 18 1 0 -4.154074 -3.727746 1.309288 19 6 0 -2.773860 -1.118291 -0.192797 20 1 0 -2.403703 -0.108351 -0.312871 21 6 0 -3.365957 -1.665269 0.892136 22 1 0 -3.582257 -1.196917 1.849225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115738 0.000000 3 H 1.113796 1.812362 0.000000 4 C 1.512698 2.187665 2.169973 0.000000 5 H 2.297983 2.708501 2.692309 1.088672 0.000000 6 C 2.342196 3.097360 3.110618 1.394010 2.248015 7 H 3.406510 4.107984 4.127131 2.228718 2.744209 8 C 1.516060 2.170280 2.193097 2.378339 3.428461 9 H 2.280386 2.664158 2.692789 3.417908 4.430132 10 C 2.350611 3.085369 3.125988 2.349109 3.413297 11 H 3.410945 4.086303 4.139855 3.376509 4.405859 12 C 2.735893 3.727326 2.933134 1.754190 2.187027 13 H 2.315579 3.058321 2.851921 0.876209 1.265925 14 H 3.566653 4.499355 3.547698 2.497695 2.456387 15 C 3.660949 4.649075 4.025242 2.819710 3.443997 16 H 4.483859 5.372922 4.965063 3.425239 3.891860 17 C 3.794633 4.828745 4.035364 3.482959 4.316732 18 H 4.702097 5.682092 4.982769 4.476718 5.346801 19 C 2.302017 3.408555 2.060226 2.259260 2.910100 20 H 2.189942 3.158798 1.452750 2.506819 2.940284 21 C 3.075774 4.152886 2.980425 3.232106 4.071915 22 H 3.619298 4.604522 3.370998 4.116442 4.982381 6 7 8 9 10 6 C 0.000000 7 H 1.088637 0.000000 8 C 2.285604 3.312099 0.000000 9 H 3.348224 4.338092 1.086000 0.000000 10 C 1.471298 2.252830 1.342335 2.184917 0.000000 11 H 2.259013 2.655940 2.184768 2.678056 1.085352 12 C 1.618001 1.938826 3.040032 4.027517 2.569388 13 H 1.137998 1.597986 2.895080 3.971875 2.474636 14 H 2.622717 2.666258 4.095313 5.057090 3.685541 15 C 1.839805 1.659900 3.341729 4.229835 2.368305 16 H 2.316471 1.571081 4.179179 5.092991 3.029251 17 C 2.557022 2.747788 3.047318 3.653273 2.241758 18 H 3.412406 3.463900 3.711409 4.119795 2.838495 19 C 2.423792 3.147997 2.473401 3.197908 2.579180 20 H 3.157520 3.979186 2.816308 3.392501 3.330856 21 C 2.864751 3.481622 2.508083 2.956907 2.414816 22 H 3.825839 4.501668 2.879345 2.926832 3.078713 11 12 13 14 15 11 H 0.000000 12 C 3.306718 0.000000 13 H 3.355951 1.205417 0.000000 14 H 4.380159 1.117654 1.882795 0.000000 15 C 2.604603 1.478474 2.214296 2.158302 0.000000 16 H 3.063521 2.248859 2.683213 2.661759 1.086871 17 C 2.196713 2.333063 3.155670 3.105840 1.361879 18 H 2.354920 3.393374 4.151633 4.117961 2.205280 19 C 3.357018 1.513720 2.290048 2.162882 2.328390 20 H 4.218337 2.279052 2.783187 2.655647 3.366952 21 C 2.793449 2.349530 3.199732 3.099702 2.295820 22 H 3.303011 3.413074 4.209051 4.110727 3.325922 16 17 18 19 20 16 H 0.000000 17 C 2.202927 0.000000 18 H 2.699299 1.087498 0.000000 19 C 3.375313 2.282439 3.312175 0.000000 20 H 4.375673 3.341002 4.335345 1.082319 0.000000 21 C 3.356920 1.460307 2.246988 1.351608 2.191340 22 H 4.350672 2.248562 2.650208 2.197622 2.692327 21 22 21 C 0.000000 22 H 1.087271 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.932241 0.239137 0.221698 2 1 0 -2.984581 0.227689 -0.148870 3 1 0 -1.938272 0.476461 1.309899 4 6 0 -1.234373 -1.079329 -0.029065 5 1 0 -1.579529 -2.025847 0.383463 6 6 0 -0.168483 -0.826857 -0.891272 7 1 0 0.535708 -1.550135 -1.298844 8 6 0 -1.108402 1.232267 -0.574178 9 1 0 -1.356980 2.289239 -0.594582 10 6 0 -0.119106 0.604299 -1.229017 11 1 0 0.619383 1.036246 -1.896882 12 6 0 0.406064 -1.132633 0.590053 13 1 0 -0.500635 -1.555267 -0.082486 14 1 0 0.681073 -1.916109 1.338175 15 6 0 1.557553 -0.757691 -0.258108 16 1 0 2.053812 -1.480586 -0.900323 17 6 0 1.831983 0.569654 -0.125599 18 1 0 2.601639 1.148731 -0.630526 19 6 0 0.098500 0.166548 1.303411 20 1 0 -0.698768 0.244491 2.031218 21 6 0 0.935232 1.138505 0.876768 22 1 0 0.966788 2.181687 1.181617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5519004 1.8410892 1.6461912 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 569.0573161966 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 9.15D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998282 -0.009441 -0.057592 0.005148 Ang= -6.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -384.785578755 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 1.9941 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 0.012132806 0.034647856 0.007583409 2 1 -0.016512230 -0.006468353 -0.009202455 3 1 0.038245372 -0.017086804 0.008555904 4 6 0.353231056 0.234680175 0.035619706 5 1 0.061220826 -0.017861227 -0.004009144 6 6 -0.002085429 -0.220901984 0.114026473 7 1 0.081409311 -0.019660524 0.004005812 8 6 0.022510557 -0.033302818 -0.011117039 9 1 -0.005197924 -0.003890378 -0.008417259 10 6 0.095931959 -0.024532739 0.038182529 11 1 0.020379661 0.008905876 -0.007408537 12 6 -0.244706684 0.071350470 0.114671192 13 1 -0.160729348 -0.054680720 -0.226313064 14 1 0.049445339 -0.003509746 -0.022748991 15 6 -0.076507273 0.025265867 -0.028784465 16 1 -0.007969109 0.008634732 0.007045227 17 6 -0.058802197 0.036302067 0.053393582 18 1 0.013651227 0.000785589 -0.007784178 19 6 -0.098436975 0.020950863 -0.015929093 20 1 -0.030905872 -0.014178368 -0.002988568 21 6 -0.052426007 -0.023304132 -0.029566705 22 1 0.006120935 -0.002145704 -0.008814336 ------------------------------------------------------------------- Cartesian Forces: Max 0.353231056 RMS 0.083818242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.318518423 RMS 0.066578270 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.59D-01 DEPred=-6.36D-01 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0454D-01 1.2367D+00 Trust test= 7.21D-01 RLast= 4.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.28534871 RMS(Int)= 0.02886440 Iteration 2 RMS(Cart)= 0.11187587 RMS(Int)= 0.00562978 Iteration 3 RMS(Cart)= 0.00624203 RMS(Int)= 0.00435289 Iteration 4 RMS(Cart)= 0.00003931 RMS(Int)= 0.00435288 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00435288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.74243 0.08678 0.03574 0.00000 0.02349 -1.71893 Y4 -3.63172 0.11857 0.12940 0.00000 0.12134 -3.51038 Z4 -2.28164 -0.04030 -0.03620 0.00000 -0.02692 -2.30856 X8 -1.68441 0.13861 0.15207 0.00000 0.16203 -1.52238 Y8 -3.71190 -0.00540 -0.03106 0.00000 -0.02531 -3.73721 Z8 2.21168 0.02118 0.03165 0.00000 0.03244 2.24412 X15 -6.25433 -0.02966 0.01301 0.00000 0.01439 -6.23994 Y15 -6.29146 -0.14364 -0.18039 0.00000 -0.17705 -6.46851 Z15 -1.30121 0.03636 0.04873 0.00000 0.04315 -1.25806 X17 -6.94601 -0.19573 -0.20082 0.00000 -0.19991 -7.14592 Y17 -5.78480 0.03047 0.08205 0.00000 0.08102 -5.70379 Z17 1.12535 -0.01724 -0.04417 0.00000 -0.04867 1.07667 R1 2.10844 -0.01732 -0.00921 0.00000 -0.00921 2.09923 R2 2.10477 -0.03252 -0.01631 0.00000 -0.01631 2.08845 R3 2.85858 0.01241 0.01321 0.00000 0.01250 2.87108 R4 2.86494 0.02869 0.02595 0.00000 0.03100 2.89594 R5 2.05729 0.00768 0.00390 0.00000 0.00390 2.06119 R6 2.63430 0.21857 0.13102 0.00000 0.13146 2.76576 R7 1.65580 0.29045 0.16548 0.00000 0.16357 1.81937 R8 2.05723 -0.01746 -0.00154 0.00000 -0.00154 2.05568 R9 2.78035 -0.02170 -0.00181 0.00000 -0.00583 2.77452 R10 2.05224 -0.00993 -0.00618 0.00000 -0.00618 2.04607 R11 2.53665 -0.06466 -0.06422 0.00000 -0.06702 2.46962 R12 2.05102 -0.01780 -0.01403 0.00000 -0.01403 2.03699 R13 2.27791 0.31852 0.32973 0.00000 0.33352 2.61143 R14 2.11206 -0.00706 -0.00173 0.00000 -0.00173 2.11033 R15 2.79391 -0.12299 -0.11614 0.00000 -0.10949 2.68443 R16 2.86052 0.01255 0.01710 0.00000 0.02049 2.88101 R17 2.05389 -0.01013 -0.00290 0.00000 -0.00290 2.05099 R18 2.05507 -0.01160 -0.00585 0.00000 -0.00585 2.04923 R19 2.75958 -0.07407 -0.04335 0.00000 -0.04445 2.71513 R20 2.04529 -0.02347 -0.02009 0.00000 -0.02009 2.02519 R21 2.55417 -0.03039 -0.02918 0.00000 -0.02569 2.52847 R22 2.05464 -0.00990 -0.00677 0.00000 -0.00677 2.04787 A1 1.89819 -0.00414 -0.00304 0.00000 -0.00309 1.89509 A2 1.95102 0.01039 0.01858 0.00000 0.02162 1.97264 A3 1.92293 -0.02484 -0.03772 0.00000 -0.03673 1.88620 A4 1.92856 -0.01557 -0.02752 0.00000 -0.02892 1.89964 A5 1.95655 0.01707 0.02854 0.00000 0.02970 1.98625 A6 1.80621 0.01810 0.02217 0.00000 0.01914 1.82535 A7 2.15162 0.04273 0.04475 0.00000 0.04471 2.19633 A8 1.87279 -0.08066 -0.07690 0.00000 -0.07452 1.79827 A9 2.62573 -0.05255 -0.03527 0.00000 -0.05412 2.57160 A10 2.25784 0.03463 0.03026 0.00000 0.02270 2.28054 A11 1.38609 -0.01093 -0.03463 0.00000 -0.02114 1.36495 A12 0.95252 0.09547 0.11511 0.00000 0.11190 1.06442 A13 2.22161 -0.01522 -0.02443 0.00000 -0.02514 2.19647 A14 1.92177 0.01954 0.03635 0.00000 0.03620 1.95798 A15 2.13958 -0.00492 -0.01236 0.00000 -0.01264 2.12695 A16 2.12122 -0.02258 -0.01614 0.00000 -0.01751 2.10371 A17 1.92851 0.04971 0.03437 0.00000 0.03436 1.96287 A18 2.23298 -0.02857 -0.01919 0.00000 -0.02086 2.21212 A19 1.89477 -0.00884 -0.01745 0.00000 -0.02125 1.87352 A20 2.15461 0.00784 0.01729 0.00000 0.01911 2.17373 A21 2.23378 0.00092 0.00011 0.00000 0.00187 2.23565 A22 1.88890 -0.03374 -0.02162 0.00000 -0.01970 1.86920 A23 1.93336 -0.04154 -0.01673 0.00000 -0.01480 1.91856 A24 1.99437 0.10712 0.10516 0.00000 0.10299 2.09736 A25 1.94995 0.03888 0.01526 0.00000 0.01519 1.96513 A26 1.91367 -0.03796 -0.05723 0.00000 -0.05547 1.85820 A27 1.78333 -0.02945 -0.02358 0.00000 -0.02742 1.75592 A28 1.98824 -0.00292 -0.01060 0.00000 -0.02841 1.95983 A29 2.12458 -0.01008 -0.00931 0.00000 -0.00764 2.11694 A30 1.92655 0.02905 0.03061 0.00000 0.02366 1.95021 A31 2.23158 -0.02001 -0.02225 0.00000 -0.01993 2.21165 A32 2.23499 -0.00089 0.00233 0.00000 0.00468 2.23967 A33 1.89939 -0.00895 -0.00842 0.00000 -0.01583 1.88355 A34 2.14824 0.00828 0.00494 0.00000 0.00648 2.15472 A35 2.12749 -0.00759 -0.00360 0.00000 -0.00635 2.12114 A36 1.92053 0.02256 0.01842 0.00000 0.02365 1.94418 A37 2.23508 -0.01521 -0.01499 0.00000 -0.01793 2.21715 A38 1.89305 -0.01816 -0.02089 0.00000 -0.01956 1.87349 A39 2.15122 0.01260 0.01051 0.00000 0.00932 2.16054 A40 2.23879 0.00516 0.01014 0.00000 0.00929 2.24808 D1 -1.05079 0.02288 0.02062 0.00000 0.01968 -1.03111 D2 2.04804 -0.05132 -0.06544 0.00000 -0.06182 1.98622 D3 2.86918 0.06733 0.09414 0.00000 0.09174 2.96092 D4 1.06584 0.01386 0.01040 0.00000 0.01000 1.07584 D5 -2.11851 -0.06034 -0.07567 0.00000 -0.07150 -2.19001 D6 -1.29737 0.05830 0.08392 0.00000 0.08206 -1.21531 D7 -3.11976 0.03658 0.04326 0.00000 0.04116 -3.07860 D8 -0.02093 -0.03761 -0.04281 0.00000 -0.04034 -0.06127 D9 0.80021 0.08103 0.11678 0.00000 0.11322 0.91343 D10 1.05794 -0.00083 -0.00629 0.00000 -0.00584 1.05210 D11 -2.05276 0.04590 0.05597 0.00000 0.05830 -1.99446 D12 -1.05852 0.01024 0.00431 0.00000 0.00432 -1.05420 D13 2.11396 0.05697 0.06656 0.00000 0.06846 2.18243 D14 -3.13692 0.00941 0.00987 0.00000 0.01182 -3.12509 D15 0.03557 0.05613 0.07213 0.00000 0.07596 0.11153 D16 -3.11787 0.04233 0.04787 0.00000 0.04352 -3.07435 D17 0.00133 0.01194 0.00326 0.00000 0.00215 0.00348 D18 -0.02251 -0.03793 -0.04520 0.00000 -0.04309 -0.06560 D19 3.09669 -0.06832 -0.08981 0.00000 -0.08445 3.01223 D20 0.48274 0.10916 0.11306 0.00000 0.12042 0.60316 D21 -2.68124 0.07877 0.06845 0.00000 0.07905 -2.60219 D22 0.46162 0.08118 0.13992 0.00000 0.14029 0.60191 D23 -2.04004 0.09538 0.17992 0.00000 0.17217 -1.86787 D24 1.49210 0.19400 0.29246 0.00000 0.28278 1.77488 D25 0.02192 0.02340 0.04389 0.00000 0.04482 0.06673 D26 -3.12722 0.01287 0.02858 0.00000 0.02823 -3.09899 D27 -3.14082 -0.00548 0.00177 0.00000 0.00511 -3.13571 D28 -0.00677 -0.01600 -0.01354 0.00000 -0.01148 -0.01825 D29 -0.03575 -0.04968 -0.07219 0.00000 -0.07316 -0.10891 D30 3.11383 -0.03857 -0.05598 0.00000 -0.05589 3.05793 D31 3.13923 0.00054 -0.00490 0.00000 -0.00437 3.13486 D32 0.00562 0.01164 0.01131 0.00000 0.01290 0.01852 D33 2.07465 0.08512 0.09244 0.00000 0.09712 2.17177 D34 -2.06529 0.08469 0.08614 0.00000 0.09399 -1.97130 D35 -0.06270 0.08662 0.11052 0.00000 0.11466 0.05196 D36 -1.03506 0.05369 0.05209 0.00000 0.05122 -0.98384 D37 2.07582 0.02012 -0.00989 0.00000 -0.01210 2.06372 D38 1.07235 0.00851 0.02341 0.00000 0.02619 1.09854 D39 -2.09996 -0.02506 -0.03857 0.00000 -0.03712 -2.13709 D40 3.11687 -0.03480 -0.04984 0.00000 -0.04659 3.07029 D41 -0.05544 -0.06838 -0.11183 0.00000 -0.10990 -0.16534 D42 1.07115 0.03136 0.02012 0.00000 0.02065 1.09179 D43 -2.05785 0.04958 0.04579 0.00000 0.04591 -2.01193 D44 -1.05264 0.02895 0.01607 0.00000 0.01924 -1.03340 D45 2.10155 0.04718 0.04174 0.00000 0.04450 2.14606 D46 -3.12305 0.01642 0.03760 0.00000 0.03754 -3.08551 D47 0.03114 0.03465 0.06327 0.00000 0.06280 0.09394 D48 -3.11795 0.03045 0.04771 0.00000 0.05043 -3.06751 D49 0.05967 0.07911 0.11994 0.00000 0.12267 0.18234 D50 -0.00945 -0.00541 -0.01907 0.00000 -0.01674 -0.02619 D51 -3.11501 0.04325 0.05316 0.00000 0.05550 -3.05951 D52 -0.03850 -0.05324 -0.07695 0.00000 -0.07390 -0.11241 D53 3.11872 -0.02812 -0.04591 0.00000 -0.04345 3.07527 D54 3.13695 -0.00731 -0.00906 0.00000 -0.00598 3.13097 D55 0.01099 0.01782 0.02197 0.00000 0.02447 0.03546 D56 0.00209 0.00951 0.00350 0.00000 0.00570 0.00780 D57 3.12703 -0.01718 -0.02957 0.00000 -0.02680 3.10023 D58 -3.12591 0.02907 0.03118 0.00000 0.03255 -3.09337 D59 -0.00097 0.00238 -0.00188 0.00000 0.00005 -0.00093 Item Value Threshold Converged? Maximum Force 0.318518 0.000450 NO RMS Force 0.066578 0.000300 NO Maximum Displacement 1.710875 0.001800 NO RMS Displacement 0.379301 0.001200 NO Predicted change in Energy=-1.073980D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705177 -0.997387 0.013887 2 1 0 0.296766 -0.518976 0.049270 3 1 0 -1.474771 -0.204349 0.027976 4 6 0 -0.909621 -1.857611 -1.221638 5 1 0 -0.850048 -1.514933 -2.255431 6 6 0 -1.014202 -3.208942 -0.669344 7 1 0 -1.108034 -4.127038 -1.245236 8 6 0 -0.805611 -1.977647 1.187535 9 1 0 -0.711271 -1.626288 2.207317 10 6 0 -0.893206 -3.220718 0.793826 11 1 0 -0.903640 -4.111400 1.400875 12 6 0 -2.802987 -2.328102 -1.420789 13 1 0 -1.456631 -2.506694 -1.675942 14 1 0 -3.312832 -2.220178 -2.408469 15 6 0 -3.302032 -3.422988 -0.665738 16 1 0 -3.206500 -4.443684 -1.022114 17 6 0 -3.781458 -3.018314 0.569752 18 1 0 -4.160838 -3.633474 1.378196 19 6 0 -3.271604 -1.158503 -0.562457 20 1 0 -3.109257 -0.142604 -0.862630 21 6 0 -3.836254 -1.582580 0.574030 22 1 0 -4.230773 -0.996958 1.396090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110864 0.000000 3 H 1.105162 1.799385 0.000000 4 C 1.519310 2.205113 2.148070 0.000000 5 H 2.332090 2.760210 2.705893 1.090737 0.000000 6 C 2.335225 3.077493 3.118647 1.463578 2.326432 7 H 3.397410 4.082563 4.140417 2.278206 2.812498 8 C 1.532464 2.153742 2.221922 2.414403 3.474205 9 H 2.281817 2.626679 2.711894 3.442467 4.466293 10 C 2.363654 3.044636 3.165948 2.433192 3.494215 11 H 3.414704 4.021607 4.180441 3.457914 4.484762 12 C 2.868781 3.878464 2.893683 1.961086 2.274168 13 H 2.387092 3.162559 2.864342 0.962767 1.298977 14 H 3.763361 4.686552 3.657636 2.704708 2.566339 15 C 3.617884 4.679303 3.765602 2.912570 3.489990 16 H 4.382565 5.368805 4.698248 3.464568 3.956200 17 C 3.722451 4.811394 3.678685 3.578234 4.339928 18 H 4.555424 5.597890 4.560367 4.525841 5.352830 19 C 2.635276 3.676475 2.118403 2.549948 2.976094 20 H 2.697877 3.546014 1.862401 2.812212 2.987843 21 C 3.234170 4.299824 2.788243 3.444597 4.114347 22 H 3.786861 4.747737 3.177344 4.315469 5.003119 6 7 8 9 10 6 C 0.000000 7 H 1.087821 0.000000 8 C 2.237767 3.260325 0.000000 9 H 3.297232 4.281506 1.082731 0.000000 10 C 1.468212 2.241727 1.306868 2.138519 0.000000 11 H 2.261076 2.654039 2.146631 2.619759 1.077930 12 C 2.130798 2.477873 3.303889 4.246289 3.057540 13 H 1.304659 1.712467 2.983826 4.050972 2.631925 14 H 3.047279 3.138528 4.390470 5.331632 4.136467 15 C 2.297824 2.375949 3.428666 4.265515 2.823772 16 H 2.540709 2.133918 4.090007 4.959144 3.185061 17 C 3.037994 3.416233 3.212524 3.747721 2.903994 18 H 3.778090 4.055319 3.746420 4.076242 3.345038 19 C 3.051489 3.736231 3.132824 3.800759 3.427683 20 H 3.718742 4.475153 3.588502 4.168481 4.138782 21 C 3.486404 4.150564 3.117253 3.526338 3.375402 22 H 4.416472 5.150291 3.568891 3.666203 4.055513 11 12 13 14 15 11 H 0.000000 12 C 3.840502 0.000000 13 H 3.513927 1.381909 0.000000 14 H 4.887947 1.116737 2.015978 0.000000 15 C 3.239920 1.420537 2.294693 2.117541 0.000000 16 H 3.359234 2.190309 2.690997 2.622453 1.085335 17 C 3.188643 2.322940 3.272570 3.118722 1.385656 18 H 3.292152 3.373732 4.232036 4.129812 2.226997 19 C 4.263980 1.524564 2.520236 2.129933 2.267042 20 H 5.073416 2.276344 2.996927 2.597571 3.291936 21 C 3.959650 2.367012 3.402788 3.094479 2.282436 22 H 4.557366 3.427145 4.405967 4.100433 3.316521 16 17 18 19 20 16 H 0.000000 17 C 2.212757 0.000000 18 H 2.707155 1.084404 0.000000 19 C 3.317820 2.236234 3.268386 0.000000 20 H 4.305134 3.282267 4.279404 1.071686 0.000000 21 C 3.336192 1.436785 2.226702 1.338011 2.160104 22 H 4.333216 2.229484 2.637504 2.186780 2.662618 21 22 21 C 0.000000 22 H 1.083688 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.570611 -0.802601 0.703269 2 1 0 -2.627116 -1.093979 0.884694 3 1 0 -0.914961 -1.473678 1.287359 4 6 0 -1.175152 -0.883062 -0.761464 5 1 0 -1.212643 -1.777268 -1.384919 6 6 0 -0.928941 0.515875 -1.114190 7 1 0 -0.677795 0.888384 -2.104906 8 6 0 -1.417557 0.679044 1.063476 9 1 0 -1.623021 1.024818 2.068728 10 6 0 -1.141432 1.419973 0.022956 11 1 0 -1.052685 2.493194 -0.024529 12 6 0 0.772620 -0.756289 -0.951128 13 1 0 -0.519097 -0.680136 -1.436248 14 1 0 1.326382 -1.474201 -1.603087 15 6 0 1.362086 0.536112 -0.938749 16 1 0 1.425309 1.135534 -1.841327 17 6 0 1.703213 0.932330 0.344484 18 1 0 2.107543 1.884758 0.669034 19 6 0 1.026405 -1.194257 0.486951 20 1 0 0.751075 -2.170685 0.832340 21 6 0 1.567615 -0.206765 1.209601 22 1 0 1.827533 -0.198908 2.261629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2219602 1.4822819 1.4688568 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 536.0264481000 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 9.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.798001 -0.555534 -0.197763 -0.124364 Ang= -74.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.072675153 A.U. after 30 cycles NFock= 30 Conv=0.64D-08 -V/T= 1.9978 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 -0.020091894 0.027087038 0.002355137 2 1 -0.011990699 -0.007819309 -0.010842348 3 1 0.020316905 -0.008127920 0.013138139 4 6 0.211617091 0.099386981 0.023682509 5 1 0.060289670 -0.000421734 0.000855558 6 6 0.012733059 -0.103072449 0.052689374 7 1 0.020460787 0.008751035 0.005079994 8 6 0.006567702 0.046919737 0.000489282 9 1 -0.002042981 -0.003689217 -0.005648496 10 6 0.012596601 -0.024891349 -0.038358727 11 1 -0.006645386 0.003535371 -0.005346457 12 6 -0.224537188 0.041328420 0.057274074 13 1 -0.105298627 -0.002802927 -0.075724393 14 1 0.053722576 -0.002101942 -0.005171998 15 6 0.011815584 -0.038630427 0.011602132 16 1 -0.010393903 0.004832872 0.002718202 17 6 -0.037718920 0.019501535 0.027943210 18 1 0.006462736 0.000462027 -0.007738809 19 6 0.012614909 0.002237051 -0.069959790 20 1 -0.008459583 0.001027694 -0.004542453 21 6 -0.003800740 -0.063865220 0.033812363 22 1 0.001782302 0.000352733 -0.008306506 ------------------------------------------------------------------- Cartesian Forces: Max 0.224537188 RMS 0.050735459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138367457 RMS 0.026984430 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.884 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.47679. Iteration 1 RMS(Cart)= 0.33451034 RMS(Int)= 0.05477458 Iteration 2 RMS(Cart)= 0.23636359 RMS(Int)= 0.02114473 Iteration 3 RMS(Cart)= 0.02623426 RMS(Int)= 0.01176959 Iteration 4 RMS(Cart)= 0.00037460 RMS(Int)= 0.01176766 Iteration 5 RMS(Cart)= 0.00002592 RMS(Int)= 0.01176766 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.01176766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.71893 0.06968 0.03470 0.00000 -0.00024 -1.71917 Y4 -3.51038 0.03796 0.17920 0.00000 0.15553 -3.35485 Z4 -2.30856 -0.01246 -0.03975 0.00000 -0.01327 -2.32183 X8 -1.52238 0.02762 0.23928 0.00000 0.26823 -1.25416 Y8 -3.73721 0.01015 -0.03737 0.00000 -0.02211 -3.75932 Z8 2.24412 -0.00895 0.04791 0.00000 0.04956 2.29367 X15 -6.23994 -0.04238 0.02126 0.00000 0.02483 -6.21510 Y15 -6.46851 -0.02591 -0.26147 0.00000 -0.25178 -6.72028 Z15 -1.25806 0.01467 0.06372 0.00000 0.05059 -1.20747 X17 -7.14592 -0.05492 -0.29523 0.00000 -0.29282 -7.43874 Y17 -5.70379 -0.02219 0.11965 0.00000 0.11836 -5.58543 Z17 1.07667 0.00675 -0.07188 0.00000 -0.08688 0.98980 R1 2.09923 -0.01453 -0.01360 0.00000 -0.01360 2.08563 R2 2.08845 -0.01981 -0.02409 0.00000 -0.02409 2.06436 R3 2.87108 0.00591 0.01845 0.00000 0.01701 2.88809 R4 2.89594 -0.00291 0.04578 0.00000 0.04827 2.94421 R5 2.06119 0.00235 0.00576 0.00000 0.00576 2.06696 R6 2.76576 0.08374 0.19415 0.00000 0.19202 2.95778 R7 1.81937 0.13837 0.24156 0.00000 0.23757 2.05693 R8 2.05568 -0.01184 -0.00228 0.00000 -0.00228 2.05341 R9 2.77452 -0.03771 -0.00861 0.00000 -0.01389 2.76063 R10 2.04607 -0.00670 -0.00912 0.00000 -0.00912 2.03694 R11 2.46962 0.03137 -0.09898 0.00000 -0.09780 2.37182 R12 2.03699 -0.00587 -0.02071 0.00000 -0.02071 2.01628 R13 2.61143 0.10331 0.49254 0.00000 0.50121 3.11264 R14 2.11033 -0.02016 -0.00256 0.00000 -0.00256 2.10777 R15 2.68443 -0.01532 -0.16169 0.00000 -0.14137 2.54306 R16 2.88101 -0.04417 0.03026 0.00000 0.03634 2.91735 R17 2.05099 -0.00635 -0.00429 0.00000 -0.00429 2.04670 R18 2.04923 -0.00829 -0.00863 0.00000 -0.00863 2.04059 R19 2.71513 -0.03643 -0.06564 0.00000 -0.06335 2.65178 R20 2.02519 0.00096 -0.02967 0.00000 -0.02967 1.99552 R21 2.52847 0.03440 -0.03794 0.00000 -0.02609 2.50238 R22 2.04787 -0.00676 -0.01000 0.00000 -0.01000 2.03788 A1 1.89509 -0.00220 -0.00457 0.00000 -0.00405 1.89104 A2 1.97264 -0.00540 0.03193 0.00000 0.03887 2.01150 A3 1.88620 0.00301 -0.05424 0.00000 -0.05105 1.83515 A4 1.89964 0.00812 -0.04271 0.00000 -0.04684 1.85280 A5 1.98625 -0.00419 0.04385 0.00000 0.04402 2.03027 A6 1.82535 0.00041 0.02827 0.00000 0.02382 1.84917 A7 2.19633 0.00033 0.06603 0.00000 0.05938 2.25571 A8 1.79827 -0.00749 -0.11006 0.00000 -0.10153 1.69673 A9 2.57160 -0.04163 -0.07993 0.00000 -0.12595 2.44566 A10 2.28054 0.00518 0.03353 0.00000 0.02227 2.30281 A11 1.36495 0.03434 -0.03122 0.00000 0.00629 1.37124 A12 1.06442 -0.00530 0.16525 0.00000 0.16427 1.22869 A13 2.19647 0.00283 -0.03713 0.00000 -0.03623 2.16024 A14 1.95798 -0.00734 0.05347 0.00000 0.04752 2.00550 A15 2.12695 0.00458 -0.01866 0.00000 -0.01531 2.11163 A16 2.10371 -0.00140 -0.02586 0.00000 -0.02729 2.07642 A17 1.96287 0.00697 0.05075 0.00000 0.04687 2.00974 A18 2.21212 -0.00627 -0.03081 0.00000 -0.03353 2.17859 A19 1.87352 0.00667 -0.03138 0.00000 -0.03767 1.83585 A20 2.17373 -0.00649 0.02823 0.00000 0.03118 2.20491 A21 2.23565 -0.00029 0.00276 0.00000 0.00536 2.24101 A22 1.86920 -0.00665 -0.02909 0.00000 -0.02418 1.84502 A23 1.91856 -0.06497 -0.02186 0.00000 -0.01907 1.89950 A24 2.09736 0.02989 0.15210 0.00000 0.14803 2.24539 A25 1.96513 0.03225 0.02243 0.00000 0.01925 1.98439 A26 1.85820 -0.00525 -0.08192 0.00000 -0.07550 1.78270 A27 1.75592 0.02090 -0.04049 0.00000 -0.04843 1.70748 A28 1.95983 0.08422 -0.04195 0.00000 -0.07919 1.88063 A29 2.11694 0.00955 -0.01128 0.00000 -0.00854 2.10840 A30 1.95021 -0.00904 0.03495 0.00000 0.01912 1.96933 A31 2.21165 -0.00052 -0.02943 0.00000 -0.02363 2.18802 A32 2.23967 -0.00554 0.00691 0.00000 0.01415 2.25381 A33 1.88355 0.00033 -0.02338 0.00000 -0.04268 1.84087 A34 2.15472 0.00473 0.00957 0.00000 0.01290 2.16762 A35 2.12114 0.01071 -0.00938 0.00000 -0.01355 2.10758 A36 1.94418 -0.01935 0.03492 0.00000 0.04353 1.98771 A37 2.21715 0.00831 -0.02648 0.00000 -0.03196 2.18520 A38 1.87349 0.00632 -0.02889 0.00000 -0.02260 1.85089 A39 2.16054 0.00123 0.01376 0.00000 0.00873 2.16927 A40 2.24808 -0.00808 0.01371 0.00000 0.01068 2.25877 D1 -1.03111 0.01005 0.02906 0.00000 0.02579 -1.00533 D2 1.98622 -0.00486 -0.09129 0.00000 -0.08156 1.90467 D3 2.96092 0.00394 0.13548 0.00000 0.12919 3.09011 D4 1.07584 0.00943 0.01477 0.00000 0.01210 1.08794 D5 -2.19001 -0.00549 -0.10558 0.00000 -0.09525 -2.28526 D6 -1.21531 0.00332 0.12118 0.00000 0.11550 -1.09981 D7 -3.07860 0.00895 0.06078 0.00000 0.05216 -3.02644 D8 -0.06127 -0.00597 -0.05957 0.00000 -0.05518 -0.11645 D9 0.91343 0.00284 0.16720 0.00000 0.15557 1.06900 D10 1.05210 0.00421 -0.00862 0.00000 -0.00849 1.04362 D11 -1.99446 0.01195 0.08610 0.00000 0.09165 -1.90281 D12 -1.05420 0.00755 0.00638 0.00000 0.00595 -1.04825 D13 2.18243 0.01528 0.10111 0.00000 0.10609 2.28852 D14 -3.12509 -0.00035 0.01746 0.00000 0.02318 -3.10191 D15 0.11153 0.00738 0.11218 0.00000 0.12332 0.23485 D16 -3.07435 0.00173 0.06426 0.00000 0.05243 -3.02192 D17 0.00348 0.00325 0.00317 0.00000 0.00130 0.00477 D18 -0.06560 -0.01479 -0.06363 0.00000 -0.05605 -0.12165 D19 3.01223 -0.01328 -0.12472 0.00000 -0.10719 2.90504 D20 0.60316 0.04560 0.17783 0.00000 0.19888 0.80204 D21 -2.60219 0.04711 0.11674 0.00000 0.14774 -2.45445 D22 0.60191 -0.02918 0.20718 0.00000 0.19387 0.79578 D23 -1.86787 -0.03934 0.25425 0.00000 0.22241 -1.64546 D24 1.77488 -0.00384 0.41761 0.00000 0.37160 2.14648 D25 0.06673 0.00060 0.06618 0.00000 0.06898 0.13572 D26 -3.09899 -0.00362 0.04169 0.00000 0.03980 -3.05918 D27 -3.13571 0.00200 0.00754 0.00000 0.01844 -3.11727 D28 -0.01825 -0.00222 -0.01695 0.00000 -0.01074 -0.02899 D29 -0.10891 -0.00615 -0.10805 0.00000 -0.11212 -0.22104 D30 3.05793 -0.00162 -0.08254 0.00000 -0.08258 2.97536 D31 3.13486 0.00177 -0.00646 0.00000 -0.00612 3.12874 D32 0.01852 0.00630 0.01904 0.00000 0.02343 0.04194 D33 2.17177 0.04120 0.14342 0.00000 0.15100 2.32277 D34 -1.97130 0.03757 0.13880 0.00000 0.14863 -1.82267 D35 0.05196 0.03271 0.16933 0.00000 0.17093 0.22289 D36 -0.98384 0.01347 0.07564 0.00000 0.07496 -0.90888 D37 2.06372 0.01333 -0.01787 0.00000 -0.02022 2.04350 D38 1.09854 -0.01822 0.03868 0.00000 0.04381 1.14235 D39 -2.13709 -0.01836 -0.05482 0.00000 -0.05138 -2.18846 D40 3.07029 -0.00089 -0.06880 0.00000 -0.06060 3.00969 D41 -0.16534 -0.00103 -0.16230 0.00000 -0.15578 -0.32112 D42 1.09179 0.03525 0.03049 0.00000 0.03601 1.12780 D43 -2.01193 0.04393 0.06780 0.00000 0.07300 -1.93894 D44 -1.03340 0.02766 0.02841 0.00000 0.03565 -0.99775 D45 2.14606 0.03635 0.06572 0.00000 0.07264 2.21870 D46 -3.08551 -0.01506 0.05544 0.00000 0.05629 -3.02923 D47 0.09394 -0.00638 0.09275 0.00000 0.09328 0.18722 D48 -3.06751 0.00145 0.07448 0.00000 0.08023 -2.98729 D49 0.18234 0.00604 0.18116 0.00000 0.18660 0.36894 D50 -0.02619 0.00192 -0.02472 0.00000 -0.01894 -0.04512 D51 -3.05951 0.00650 0.08196 0.00000 0.08744 -2.97208 D52 -0.11241 -0.01138 -0.10914 0.00000 -0.10142 -0.21383 D53 3.07527 0.00020 -0.06416 0.00000 -0.05651 3.01877 D54 3.13097 -0.00630 -0.00883 0.00000 -0.00211 3.12886 D55 0.03546 0.00527 0.03614 0.00000 0.04281 0.07827 D56 0.00780 0.01154 0.00842 0.00000 0.01616 0.02396 D57 3.10023 -0.00045 -0.03957 0.00000 -0.03203 3.06820 D58 -3.09337 0.02080 0.04807 0.00000 0.05446 -3.03890 D59 -0.00093 0.00881 0.00007 0.00000 0.00627 0.00535 Item Value Threshold Converged? Maximum Force 0.138367 0.000450 NO RMS Force 0.026984 0.000300 NO Maximum Displacement 2.505217 0.001800 NO RMS Displacement 0.550609 0.001200 NO Predicted change in Energy=-3.191101D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071955 -1.002174 0.079657 2 1 0 -0.402361 -0.132991 0.199010 3 1 0 -2.104439 -0.645703 0.096108 4 6 0 -0.909747 -1.775310 -1.228660 5 1 0 -0.999001 -1.418619 -2.258792 6 6 0 -0.250889 -3.057480 -0.618939 7 1 0 0.149178 -3.872916 -1.215384 8 6 0 -0.663671 -1.989347 1.213759 9 1 0 -0.736875 -1.665484 2.239250 10 6 0 -0.068775 -3.025820 0.830182 11 1 0 0.422063 -3.765647 1.421923 12 6 0 -2.937972 -2.648321 -1.568244 13 1 0 -1.298857 -2.659520 -1.730216 14 1 0 -3.343366 -2.866944 -2.584087 15 6 0 -3.288891 -3.556222 -0.638966 16 1 0 -2.938263 -4.578982 -0.702626 17 6 0 -3.936413 -2.955682 0.523778 18 1 0 -4.203563 -3.410790 1.465877 19 6 0 -3.852238 -1.498145 -1.094413 20 1 0 -3.935339 -0.607921 -1.656284 21 6 0 -4.415697 -1.712048 0.084687 22 1 0 -5.041007 -1.059707 0.673229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103667 0.000000 3 H 1.092412 1.780598 0.000000 4 C 1.528314 2.234478 2.111471 0.000000 5 H 2.376362 2.837184 2.713843 1.093786 0.000000 6 C 2.320876 3.040496 3.124677 1.565188 2.436115 7 H 3.377788 4.036303 4.148939 2.349776 2.903548 8 C 1.558009 2.131679 2.265024 2.464097 3.535080 9 H 2.283878 2.573521 2.739204 3.473952 4.512431 10 C 2.380084 2.979617 3.216792 2.551439 3.604189 11 H 3.416218 3.920635 4.227889 3.572219 4.590820 12 C 2.984526 3.984896 2.734104 2.234091 2.397630 13 H 2.464532 3.302872 2.835468 1.088482 1.381716 14 H 3.966385 4.885657 3.694902 2.991881 2.774799 15 C 3.457511 4.555520 3.227132 3.029804 3.526582 16 H 4.109577 5.197170 4.099258 3.500310 4.021229 17 C 3.495505 4.534598 2.979099 3.691209 4.328238 18 H 4.186885 5.176684 3.732063 4.559007 5.301992 19 C 3.058497 3.929153 2.280088 2.958563 3.082704 20 H 3.371631 4.018658 2.534660 3.271065 3.105209 21 C 3.418268 4.314320 2.545415 3.744405 4.153530 22 H 4.013603 4.754021 3.021241 4.603974 5.006333 6 7 8 9 10 6 C 0.000000 7 H 1.086617 0.000000 8 C 2.161037 3.179511 0.000000 9 H 3.216066 4.194322 1.077904 0.000000 10 C 1.460862 2.224727 1.255114 2.069383 0.000000 11 H 2.262627 2.653556 2.092222 2.534136 1.066969 12 C 2.879064 3.339855 3.653250 4.506418 3.758623 13 H 1.578463 1.958108 3.085383 4.130447 2.864073 14 H 3.668996 3.883709 4.730178 5.612654 4.733437 15 C 3.078734 3.500410 3.574839 4.286234 3.578948 16 H 3.089329 3.208386 3.943668 4.689266 3.604965 17 C 3.859955 4.534099 3.481483 3.852856 3.880391 18 H 4.482736 5.133135 3.822944 3.957540 4.201046 19 C 3.953140 4.654621 3.966850 4.565829 4.511369 20 H 4.544403 5.247653 4.566103 5.150126 5.194138 21 C 4.432934 5.215134 3.928028 4.263571 4.601901 22 H 5.348460 6.198307 4.507491 4.620058 5.349142 11 12 13 14 15 11 H 0.000000 12 C 4.634582 0.000000 13 H 3.757801 1.647137 0.000000 14 H 5.570839 1.115382 2.225341 0.000000 15 C 4.249977 1.345729 2.440316 2.064357 0.000000 16 H 4.057957 2.115832 2.725423 2.575865 1.083065 17 C 4.523166 2.338357 3.482084 3.165186 1.460104 18 H 4.639426 3.374755 4.383690 4.175874 2.299595 19 C 5.453729 1.543795 2.876246 2.086070 2.181850 20 H 6.199480 2.272824 3.341491 2.512854 3.185170 21 C 5.423043 2.406754 3.729112 3.099361 2.279110 22 H 6.142295 3.459863 4.726482 4.093678 3.320293 16 17 18 19 20 16 H 0.000000 17 C 2.266158 0.000000 18 H 2.769126 1.079835 0.000000 19 C 3.237345 2.179459 3.215078 0.000000 20 H 4.203921 3.203849 4.204273 1.055985 0.000000 21 C 3.319937 1.403260 2.199639 1.324205 2.116795 22 H 4.324327 2.199359 2.618625 2.174847 2.617870 21 22 21 C 0.000000 22 H 1.078398 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.043225 0.153860 1.343230 2 1 0 -1.688244 0.158779 2.238778 3 1 0 -0.020049 0.375634 1.655145 4 6 0 -0.980215 -1.175845 0.592460 5 1 0 -0.679591 -2.162464 0.956570 6 6 0 -1.794772 -0.729168 -0.667219 7 1 0 -2.104129 -1.407059 -1.458103 8 6 0 -1.701710 1.168929 0.361687 9 1 0 -1.815170 2.195369 0.670594 10 6 0 -2.251955 0.658120 -0.644103 11 1 0 -2.876802 1.129944 -1.368928 12 6 0 1.039146 -1.135347 -0.362370 13 1 0 -0.536946 -1.610034 -0.301847 14 1 0 1.624121 -2.058158 -0.586654 15 6 0 1.167667 -0.173545 -1.294789 16 1 0 0.795645 -0.323191 -2.300889 17 6 0 1.601713 1.103447 -0.735505 18 1 0 1.663595 2.070417 -1.212145 19 6 0 1.889570 -0.472317 0.742381 20 1 0 2.114882 -0.990437 1.634507 21 6 0 2.205735 0.788863 0.491415 22 1 0 2.730968 1.499224 1.109847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3747000 1.1038363 1.0726747 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 505.8541194631 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.46D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889067 0.420679 -0.140888 -0.112869 Ang= 54.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.250307320 A.U. after 20 cycles NFock= 20 Conv=0.60D-08 -V/T= 1.9995 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 -0.028746569 -0.008587009 0.016507720 2 1 -0.003754597 -0.010146845 -0.015260659 3 1 0.011993534 -0.001092191 0.013848280 4 6 0.117468003 -0.036131846 0.081243742 5 1 0.029417887 0.014882913 0.014730050 6 6 0.061032392 0.048137121 -0.074225676 7 1 -0.010514330 0.007485425 -0.003065789 8 6 -0.043397003 0.124814752 0.045505870 9 1 -0.001618425 0.002961946 -0.001885885 10 6 0.007375362 -0.060941655 -0.066322596 11 1 -0.001405282 -0.007505737 -0.002793311 12 6 -0.118110309 0.077804114 -0.063606966 13 1 -0.077880760 -0.062483197 0.016142718 14 1 0.023249078 -0.001326647 0.004453838 15 6 -0.013968255 -0.058111043 0.134561855 16 1 -0.001844970 0.000002890 0.010095178 17 6 0.016610387 -0.074930675 -0.056355152 18 1 0.003910590 -0.004908166 -0.005746478 19 6 0.030689123 0.016558149 -0.049201482 20 1 -0.004756821 0.015689711 -0.010240491 21 6 0.002700222 0.016105307 0.017276998 22 1 0.001550740 0.001722682 -0.005661762 ------------------------------------------------------------------- Cartesian Forces: Max 0.134561855 RMS 0.045185502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106572905 RMS 0.024602858 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01015 0.01258 0.01320 0.01422 0.01722 Eigenvalues --- 0.01795 0.01868 0.01894 0.02033 0.02231 Eigenvalues --- 0.02264 0.02313 0.03295 0.04310 0.04985 Eigenvalues --- 0.05497 0.06022 0.06483 0.08353 0.08396 Eigenvalues --- 0.08968 0.09929 0.13819 0.14402 0.15392 Eigenvalues --- 0.15586 0.15727 0.15880 0.15947 0.15967 Eigenvalues --- 0.16111 0.20017 0.21614 0.23254 0.25544 Eigenvalues --- 0.28780 0.30035 0.31224 0.31742 0.31751 Eigenvalues --- 0.31756 0.32033 0.34163 0.34902 0.34921 Eigenvalues --- 0.34923 0.34925 0.35033 0.35087 0.35087 Eigenvalues --- 0.35095 0.36616 0.37401 0.39604 0.43813 Eigenvalues --- 0.45363 0.50000 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50714 0.52153 0.80646 Eigenvalues --- 0.90045 RFO step: Lambda=-1.56160784D-01 EMin= 1.01510310D-02 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.12808683 RMS(Int)= 0.00618091 Iteration 2 RMS(Cart)= 0.00965439 RMS(Int)= 0.00218090 Iteration 3 RMS(Cart)= 0.00006596 RMS(Int)= 0.00218065 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00218065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.71917 0.02700 0.00000 0.04627 0.04343 -1.67574 Y4 -3.35485 0.01882 0.00004 0.05001 0.04718 -3.30767 Z4 -2.32183 0.00852 0.00000 0.00304 0.00262 -2.31921 X8 -1.25416 0.01162 0.00007 0.03890 0.03737 -1.21679 Y8 -3.75932 0.00583 -0.00001 -0.00365 -0.00440 -3.76373 Z8 2.29367 -0.01005 0.00001 -0.01681 -0.01704 2.27663 X15 -6.21510 -0.06366 0.00001 -0.07037 -0.06524 -6.28034 Y15 -6.72028 0.00815 -0.00007 -0.01004 -0.00494 -6.72523 Z15 -1.20747 0.06459 0.00001 0.11139 0.11198 -1.09549 X17 -7.43874 0.02504 -0.00008 -0.01480 -0.01556 -7.45431 Y17 -5.58543 -0.03280 0.00003 -0.03632 -0.03783 -5.62326 Z17 0.98980 -0.06306 -0.00002 -0.09762 -0.09756 0.89224 R1 2.08563 -0.01192 0.00000 -0.02722 -0.02722 2.05841 R2 2.06436 -0.01148 -0.00001 -0.02938 -0.02939 2.03497 R3 2.88809 0.01553 0.00000 0.02746 0.02754 2.91563 R4 2.94421 -0.04231 0.00001 -0.06718 -0.06595 2.87826 R5 2.06696 -0.01142 0.00000 -0.01685 -0.01685 2.05010 R6 2.95778 -0.07841 0.00005 -0.06147 -0.06248 2.89529 R7 2.05693 0.07999 0.00006 0.11375 0.11894 2.17588 R8 2.05341 -0.00781 0.00000 -0.01719 -0.01720 2.03621 R9 2.76063 -0.00471 0.00000 -0.01462 -0.01497 2.74566 R10 2.03694 -0.00079 0.00000 -0.00449 -0.00449 2.03245 R11 2.37182 0.10657 -0.00003 0.13925 0.13994 2.51176 R12 2.01628 0.00301 -0.00001 0.00105 0.00105 2.01732 R13 3.11264 0.01879 0.00013 0.12574 0.13027 3.24290 R14 2.10777 -0.01225 0.00000 -0.02930 -0.02930 2.07847 R15 2.54306 0.07767 -0.00004 0.11190 0.11541 2.65847 R16 2.91735 -0.03538 0.00001 -0.07159 -0.07073 2.84662 R17 2.04670 -0.00119 0.00000 -0.00465 -0.00465 2.04205 R18 2.04059 -0.00391 0.00000 -0.01006 -0.01006 2.03053 R19 2.65178 0.05318 -0.00002 0.07011 0.06891 2.72069 R20 1.99552 0.01905 -0.00001 0.02853 0.02853 2.02405 R21 2.50238 0.02193 -0.00001 0.04276 0.04221 2.54460 R22 2.03788 -0.00295 0.00000 -0.00803 -0.00803 2.02985 A1 1.89104 0.00017 0.00000 -0.00086 -0.00047 1.89057 A2 2.01150 -0.01456 0.00001 -0.04702 -0.04719 1.96432 A3 1.83515 0.00540 -0.00001 0.00442 0.00473 1.83988 A4 1.85280 0.01261 -0.00001 0.04139 0.04201 1.89481 A5 2.03027 -0.00669 0.00001 -0.01140 -0.01232 2.01795 A6 1.84917 0.00160 0.00001 0.00932 0.00887 1.85804 A7 2.25571 -0.01526 0.00002 -0.02930 -0.03110 2.22461 A8 1.69673 0.03746 -0.00003 0.05488 0.05687 1.75360 A9 2.44566 -0.02086 -0.00003 -0.08548 -0.08752 2.35813 A10 2.30281 -0.02530 0.00001 -0.04837 -0.05306 2.24976 A11 1.37124 0.02569 0.00000 0.07558 0.07716 1.44840 A12 1.22869 -0.01973 0.00004 0.02140 0.03381 1.26251 A13 2.16024 -0.00135 -0.00001 0.00539 0.00622 2.16646 A14 2.00550 -0.01577 0.00001 -0.05527 -0.05847 1.94703 A15 2.11163 0.01847 0.00000 0.05587 0.05669 2.16832 A16 2.07642 0.01872 -0.00001 0.03036 0.03007 2.10648 A17 2.00974 -0.04281 0.00001 -0.07212 -0.07138 1.93836 A18 2.17859 0.02386 -0.00001 0.03989 0.03960 2.21819 A19 1.83585 0.02043 -0.00001 0.06714 0.06625 1.90211 A20 2.20491 -0.01588 0.00001 -0.04921 -0.04892 2.15599 A21 2.24101 -0.00433 0.00000 -0.01658 -0.01630 2.22471 A22 1.84502 0.00061 -0.00001 -0.01411 -0.01347 1.83155 A23 1.89950 -0.04417 0.00000 -0.15419 -0.14931 1.75019 A24 2.24539 0.00452 0.00004 0.02382 0.02223 2.26762 A25 1.98439 0.01709 0.00000 0.06473 0.05831 2.04270 A26 1.78270 -0.00094 -0.00002 0.02722 0.02374 1.80643 A27 1.70748 0.02962 -0.00001 0.07847 0.07710 1.78459 A28 1.88063 0.03311 -0.00002 0.13840 0.14653 2.02716 A29 2.10840 0.01441 0.00000 0.04598 0.04618 2.15458 A30 1.96933 -0.00465 0.00000 -0.02621 -0.02686 1.94247 A31 2.18802 -0.00844 -0.00001 -0.01756 -0.01733 2.17069 A32 2.25381 -0.01761 0.00000 -0.03162 -0.03162 2.22219 A33 1.84087 0.01811 -0.00001 0.01888 0.01858 1.85944 A34 2.16762 0.00151 0.00000 0.01870 0.01856 2.18618 A35 2.10758 0.02605 0.00000 0.05464 0.05381 2.16139 A36 1.98771 -0.04869 0.00001 -0.09867 -0.09712 1.89059 A37 2.18520 0.02252 -0.00001 0.04287 0.04203 2.22723 A38 1.85089 0.01216 -0.00001 0.04375 0.04355 1.89444 A39 2.16927 -0.00041 0.00000 -0.00532 -0.00525 2.16402 A40 2.25877 -0.01177 0.00000 -0.03885 -0.03868 2.22008 D1 -1.00533 0.00473 0.00001 0.03941 0.04042 -0.96491 D2 1.90467 -0.00983 -0.00002 -0.05747 -0.05749 1.84718 D3 3.09011 0.01238 0.00003 0.07464 0.07348 -3.11959 D4 1.08794 0.00509 0.00000 0.03927 0.03981 1.12775 D5 -2.28526 -0.00947 -0.00002 -0.05761 -0.05809 -2.34335 D6 -1.09981 0.01274 0.00003 0.07449 0.07288 -1.02693 D7 -3.02644 0.00496 0.00001 0.05344 0.05421 -2.97224 D8 -0.11645 -0.00960 -0.00001 -0.04344 -0.04370 -0.16015 D9 1.06900 0.01260 0.00004 0.08867 0.08727 1.15627 D10 1.04362 0.00732 0.00000 0.03471 0.03486 1.07848 D11 -1.90281 0.00592 0.00002 0.04010 0.03941 -1.86340 D12 -1.04825 0.00718 0.00000 0.03939 0.03937 -1.00888 D13 2.28852 0.00578 0.00003 0.04478 0.04391 2.33243 D14 -3.10191 -0.00594 0.00001 -0.01266 -0.01276 -3.11467 D15 0.23485 -0.00734 0.00003 -0.00727 -0.00822 0.22664 D16 -3.02192 -0.00652 0.00001 -0.00281 -0.00211 -3.02403 D17 0.00477 0.00792 0.00000 0.05960 0.05849 0.06326 D18 -0.12165 -0.01919 -0.00001 -0.09911 -0.09713 -0.21878 D19 2.90504 -0.00474 -0.00003 -0.03670 -0.03653 2.86851 D20 0.80204 0.02679 0.00005 0.11769 0.11475 0.91679 D21 -2.45445 0.04124 0.00004 0.18010 0.17535 -2.27910 D22 0.79578 -0.00449 0.00005 -0.02621 -0.02405 0.77173 D23 -1.64546 0.00621 0.00006 0.00214 0.00611 -1.63935 D24 2.14648 0.04599 0.00010 0.14820 0.14667 2.29316 D25 0.13572 -0.00987 0.00002 -0.06140 -0.06154 0.07418 D26 -3.05918 -0.00570 0.00001 -0.03591 -0.03590 -3.09509 D27 -3.11727 0.00279 0.00000 -0.00426 -0.00451 -3.12178 D28 -0.02899 0.00696 0.00000 0.02123 0.02112 -0.00786 D29 -0.22104 0.00798 -0.00003 0.03468 0.03578 -0.18526 D30 2.97536 0.00415 -0.00002 0.00974 0.01004 2.98540 D31 3.12874 0.00780 0.00000 0.04275 0.04313 -3.11131 D32 0.04194 0.00397 0.00001 0.01781 0.01740 0.05935 D33 2.32277 0.02021 0.00004 0.08638 0.08165 2.40442 D34 -1.82267 0.01661 0.00004 0.07037 0.06923 -1.75344 D35 0.22289 0.01737 0.00004 0.04187 0.04221 0.26510 D36 -0.90888 0.00341 0.00002 0.01423 0.01398 -0.89489 D37 2.04350 0.00939 -0.00001 0.02343 0.02235 2.06585 D38 1.14235 -0.01506 0.00001 -0.06747 -0.06938 1.07297 D39 -2.18846 -0.00908 -0.00001 -0.05826 -0.06101 -2.24948 D40 3.00969 0.00347 -0.00002 0.02051 0.02281 3.03250 D41 -0.32112 0.00945 -0.00004 0.02971 0.03118 -0.28994 D42 1.12780 0.01162 0.00001 0.07489 0.07286 1.20066 D43 -1.93894 0.01254 0.00002 0.08953 0.08733 -1.85161 D44 -0.99775 0.00833 0.00001 0.04875 0.04924 -0.94852 D45 2.21870 0.00926 0.00002 0.06339 0.06371 2.28240 D46 -3.02923 -0.01859 0.00001 -0.05086 -0.04930 -3.07853 D47 0.18722 -0.01767 0.00002 -0.03622 -0.03483 0.15239 D48 -2.98729 -0.01018 0.00002 -0.01971 -0.01885 -3.00613 D49 0.36894 -0.02157 0.00005 -0.05386 -0.05225 0.31669 D50 -0.04512 -0.00092 0.00000 -0.00194 -0.00226 -0.04738 D51 -2.97208 -0.01232 0.00002 -0.03609 -0.03566 -3.00774 D52 -0.21383 0.00104 -0.00003 0.00728 0.00830 -0.20553 D53 3.01877 0.00183 -0.00001 0.01364 0.01426 3.03303 D54 3.12886 -0.00649 0.00000 -0.01682 -0.01635 3.11251 D55 0.07827 -0.00569 0.00001 -0.01045 -0.01039 0.06789 D56 0.02396 -0.00181 0.00000 0.00229 0.00231 0.02627 D57 3.06820 -0.00174 -0.00001 -0.00176 -0.00130 3.06690 D58 -3.03890 -0.00081 0.00001 0.01750 0.01725 -3.02165 D59 0.00535 -0.00074 0.00000 0.01346 0.01364 0.01899 Item Value Threshold Converged? Maximum Force 0.106573 0.000450 NO RMS Force 0.024603 0.000300 NO Maximum Displacement 0.609568 0.001800 NO RMS Displacement 0.131577 0.001200 NO Predicted change in Energy=-1.106269D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033099 -1.002236 0.114148 2 1 0 -0.331021 -0.174926 0.209747 3 1 0 -2.032747 -0.607113 0.179071 4 6 0 -0.886763 -1.750345 -1.227274 5 1 0 -0.936107 -1.329833 -2.226111 6 6 0 -0.193918 -3.033238 -0.756579 7 1 0 0.184153 -3.794175 -1.419210 8 6 0 -0.643896 -1.991678 1.204741 9 1 0 -0.688510 -1.710979 2.242033 10 6 0 -0.046030 -3.060695 0.688557 11 1 0 0.447249 -3.846893 1.215979 12 6 0 -3.133688 -2.644625 -1.631992 13 1 0 -1.420307 -2.639429 -1.727911 14 1 0 -3.472688 -2.955032 -2.631222 15 6 0 -3.323414 -3.558838 -0.579707 16 1 0 -2.869519 -4.539137 -0.553263 17 6 0 -3.944649 -2.975699 0.472152 18 1 0 -4.112274 -3.398216 1.445781 19 6 0 -4.084895 -1.535118 -1.266842 20 1 0 -4.257909 -0.672589 -1.877843 21 6 0 -4.559104 -1.774176 -0.029444 22 1 0 -5.207431 -1.144052 0.550566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089263 0.000000 3 H 1.076862 1.756017 0.000000 4 C 1.542885 2.203593 2.144309 0.000000 5 H 2.365066 2.762850 2.740409 1.084868 0.000000 6 C 2.363760 3.020352 3.184779 1.532124 2.368957 7 H 3.409959 4.002233 4.198394 2.315371 2.824722 8 C 1.523111 2.094873 2.213126 2.455998 3.506304 9 H 2.269131 2.572440 2.698390 3.475190 4.491201 10 C 2.354041 2.939072 3.197919 2.468656 3.504769 11 H 3.390801 3.886071 4.209718 3.484908 4.482994 12 C 3.187307 4.164896 2.939979 2.451980 2.628882 13 H 2.494697 3.318861 2.853414 1.151424 1.482463 14 H 4.159575 5.066573 3.934959 3.179520 3.039676 15 C 3.501885 4.585686 3.309720 3.102783 3.657642 16 H 4.040736 5.106123 4.086234 3.487545 4.103185 17 C 3.535513 4.579465 3.058017 3.706779 4.363580 18 H 4.122535 5.120084 3.703951 4.501625 5.277219 19 C 3.391837 4.256995 2.676410 3.205610 3.298061 20 H 3.804746 4.475059 3.030929 3.598530 3.404061 21 C 3.612370 4.526754 2.790698 3.862829 4.260152 22 H 4.199478 4.983446 3.241131 4.711313 5.097907 6 7 8 9 10 6 C 0.000000 7 H 1.077517 0.000000 8 C 2.265856 3.289344 0.000000 9 H 3.314312 4.301854 1.075526 0.000000 10 C 1.452943 2.243582 1.329168 2.155876 0.000000 11 H 2.228029 2.648814 2.152335 2.627710 1.067522 12 C 3.091863 3.517785 3.830465 4.675325 3.884803 13 H 1.613258 2.000757 3.102071 4.142222 2.811658 14 H 3.777663 3.942794 4.862585 5.748733 4.772220 15 C 3.178253 3.614302 3.580512 4.280131 3.549350 16 H 3.076997 3.260329 3.812286 4.535301 3.420526 17 C 3.947288 4.614560 3.521357 3.915921 3.905545 18 H 4.509670 5.179213 3.750480 3.899096 4.149898 19 C 4.200528 4.832321 4.261179 4.886570 4.739557 20 H 4.831762 5.448538 4.929849 5.549076 5.479907 21 C 4.600958 5.339507 4.110885 4.488329 4.747472 22 H 5.514795 6.322369 4.687459 4.858304 5.507506 11 12 13 14 15 11 H 0.000000 12 C 4.730697 0.000000 13 H 3.689474 1.716071 0.000000 14 H 5.564376 1.099879 2.264474 0.000000 15 C 4.186330 1.406799 2.405307 2.143730 0.000000 16 H 3.822351 2.196045 2.662499 2.681625 1.080604 17 C 4.538835 2.279187 3.365361 3.139125 1.353659 18 H 4.587305 3.316357 4.230221 4.150595 2.179611 19 C 5.661186 1.506365 2.920978 2.062155 2.268799 20 H 6.464244 2.283253 3.455853 2.528576 3.299829 21 C 5.559748 2.314660 3.672260 3.056790 2.239361 22 H 6.302660 3.363880 4.665824 4.051266 3.264694 16 17 18 19 20 16 H 0.000000 17 C 2.156784 0.000000 18 H 2.615783 1.074510 0.000000 19 C 3.318201 2.262531 3.290929 0.000000 20 H 4.316518 3.305288 4.300783 1.071080 0.000000 21 C 3.282391 1.439726 2.239075 1.346542 2.172738 22 H 4.267420 2.226140 2.661210 2.171633 2.649725 21 22 21 C 0.000000 22 H 1.074149 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.149851 0.118755 1.361230 2 1 0 -1.829530 0.024839 2.207227 3 1 0 -0.170660 0.360053 1.738845 4 6 0 -1.051165 -1.180250 0.534585 5 1 0 -0.790693 -2.171150 0.891252 6 6 0 -1.865220 -0.785959 -0.702045 7 1 0 -2.128777 -1.466707 -1.494612 8 6 0 -1.780032 1.163561 0.449572 9 1 0 -1.933209 2.171188 0.793055 10 6 0 -2.298035 0.599485 -0.636789 11 1 0 -2.911656 1.061101 -1.378398 12 6 0 1.200951 -1.075559 -0.429376 13 1 0 -0.458132 -1.512755 -0.394678 14 1 0 1.721359 -1.967461 -0.808083 15 6 0 1.147915 0.043442 -1.280322 16 1 0 0.666045 0.033921 -2.247491 17 6 0 1.566536 1.163656 -0.646074 18 1 0 1.523533 2.173459 -1.010795 19 6 0 2.096385 -0.590751 0.680712 20 1 0 2.415392 -1.202568 1.499936 21 6 0 2.307286 0.728049 0.509066 22 1 0 2.847707 1.389507 1.160384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3910426 1.0295230 1.0000641 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 498.0909374684 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.48D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.032458 -0.002086 -0.008464 Ang= -3.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.361905169 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0006 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 -0.026035598 -0.016593574 -0.005388949 2 1 -0.000066730 -0.000074813 -0.011468392 3 1 -0.004123585 0.001813104 0.007708544 4 6 0.107562124 -0.055068101 0.059102374 5 1 0.020621062 0.009547916 0.011046489 6 6 0.025183874 0.079062470 -0.042478757 7 1 -0.005688553 0.001374946 -0.000420157 8 6 0.010292867 0.020759420 -0.008167476 9 1 -0.000814356 -0.002075673 -0.001325805 10 6 -0.022693393 0.003186063 -0.018342181 11 1 -0.001840847 -0.005590249 0.001086926 12 6 -0.071398701 0.024978208 -0.049754019 13 1 -0.079143703 -0.025573205 0.023502790 14 1 0.019163285 -0.006893472 -0.000266787 15 6 0.022676454 -0.028790891 0.037265983 16 1 0.001168520 0.001482265 0.001901592 17 6 -0.023180795 -0.018233300 -0.010886573 18 1 0.000089938 -0.001175177 -0.000148899 19 6 0.027664280 -0.005778308 -0.000102568 20 1 -0.005315957 0.001229816 -0.002749962 21 6 0.007897001 0.020299434 0.010749541 22 1 -0.002017189 0.002113122 -0.000863715 ------------------------------------------------------------------- Cartesian Forces: Max 0.107562124 RMS 0.027908123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079029740 RMS 0.012505043 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.12D-01 DEPred=-1.11D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 8.4853D-01 1.9629D+00 Trust test= 1.01D+00 RLast= 6.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01034 0.01233 0.01319 0.01430 0.01706 Eigenvalues --- 0.01836 0.01848 0.01878 0.02083 0.02199 Eigenvalues --- 0.02271 0.02526 0.03216 0.04425 0.04939 Eigenvalues --- 0.05435 0.06080 0.06315 0.08008 0.08499 Eigenvalues --- 0.09970 0.10330 0.13140 0.15356 0.15461 Eigenvalues --- 0.15638 0.15859 0.15877 0.15916 0.16013 Eigenvalues --- 0.16724 0.20558 0.21957 0.23461 0.24921 Eigenvalues --- 0.28276 0.29609 0.30895 0.31688 0.31745 Eigenvalues --- 0.31998 0.32076 0.33633 0.34875 0.34912 Eigenvalues --- 0.34923 0.34929 0.35054 0.35071 0.35087 Eigenvalues --- 0.35143 0.36622 0.37321 0.37635 0.43793 Eigenvalues --- 0.46930 0.49311 0.49999 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50008 0.65981 0.71561 Eigenvalues --- 0.86634 RFO step: Lambda=-8.48356058D-02 EMin= 1.03398160D-02 Quartic linear search produced a step of 0.74543. Iteration 1 RMS(Cart)= 0.17189068 RMS(Int)= 0.02074248 Iteration 2 RMS(Cart)= 0.07116574 RMS(Int)= 0.00929117 Iteration 3 RMS(Cart)= 0.00338112 RMS(Int)= 0.00904545 Iteration 4 RMS(Cart)= 0.00010264 RMS(Int)= 0.00904541 Iteration 5 RMS(Cart)= 0.00000231 RMS(Int)= 0.00904541 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00904541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.67574 0.01884 0.03238 0.03022 0.06448 -1.61125 Y4 -3.30767 0.01536 0.03517 0.04777 0.08099 -3.22668 Z4 -2.31921 0.00912 0.00195 0.02114 0.02388 -2.29534 X8 -1.21679 0.00235 0.02786 0.03922 0.05912 -1.15767 Y8 -3.76373 -0.00173 -0.00328 -0.01081 -0.01704 -3.78077 Z8 2.27663 -0.01625 -0.01270 -0.03391 -0.05299 2.22364 X15 -6.28034 -0.01155 -0.04863 0.02497 -0.01631 -6.29666 Y15 -6.72523 -0.01467 -0.00369 -0.08047 -0.07498 -6.80021 Z15 -1.09549 0.01222 0.08348 -0.01115 0.07675 -1.01874 X17 -7.45431 -0.00964 -0.01160 -0.09442 -0.10729 -7.56159 Y17 -5.62326 0.00104 -0.02820 0.04352 0.01103 -5.61223 Z17 0.89224 -0.00510 -0.07272 0.02392 -0.04763 0.84461 R1 2.05841 -0.00111 -0.02029 0.00643 -0.01386 2.04455 R2 2.03497 0.00496 -0.02190 0.02713 0.00522 2.04020 R3 2.91563 -0.00797 0.02053 -0.04293 -0.02304 2.89259 R4 2.87826 -0.01877 -0.04916 -0.00355 -0.04402 2.83424 R5 2.05010 -0.00741 -0.01256 -0.01361 -0.02617 2.02393 R6 2.89529 -0.07903 -0.04658 -0.11444 -0.16476 2.73054 R7 2.17588 0.05451 0.08866 0.09185 0.18956 2.36543 R8 2.03621 -0.00271 -0.01282 -0.00221 -0.01502 2.02119 R9 2.74566 -0.00547 -0.01116 -0.01558 -0.02499 2.72068 R10 2.03245 -0.00179 -0.00335 -0.00683 -0.01018 2.02227 R11 2.51176 0.00284 0.10432 -0.07457 0.03504 2.54681 R12 2.01732 0.00380 0.00078 0.00714 0.00792 2.02524 R13 3.24290 0.00082 0.09711 0.05782 0.16131 3.40422 R14 2.07847 -0.00372 -0.02184 -0.00146 -0.02330 2.05517 R15 2.65847 0.02034 0.08603 -0.02159 0.06667 2.72514 R16 2.84662 -0.01557 -0.05273 -0.02276 -0.07303 2.77359 R17 2.04205 -0.00081 -0.00347 -0.00233 -0.00579 2.03625 R18 2.03053 0.00031 -0.00750 0.00357 -0.00394 2.02659 R19 2.72069 0.01534 0.05137 -0.00695 0.04063 2.76132 R20 2.02405 0.00342 0.02126 -0.01117 0.01009 2.03414 R21 2.54460 0.00797 0.03147 -0.00406 0.02528 2.56987 R22 2.02985 0.00199 -0.00598 0.00826 0.00228 2.03212 A1 1.89057 0.00019 -0.00035 0.00277 0.00286 1.89343 A2 1.96432 -0.00892 -0.03517 -0.04140 -0.07706 1.88726 A3 1.83988 0.00219 0.00353 -0.00659 -0.00065 1.83923 A4 1.89481 0.00698 0.03132 0.01973 0.05508 1.94989 A5 2.01795 0.00089 -0.00918 0.02822 0.01753 2.03548 A6 1.85804 -0.00213 0.00661 -0.00606 -0.00708 1.85096 A7 2.22461 -0.00621 -0.02318 -0.00085 -0.03124 2.19337 A8 1.75360 0.01521 0.04239 0.00682 0.06148 1.81508 A9 2.35813 -0.02158 -0.06524 -0.15818 -0.24179 2.11635 A10 2.24976 -0.01212 -0.03955 -0.03196 -0.09022 2.15954 A11 1.44840 0.01504 0.05752 0.05194 0.11196 1.56035 A12 1.26251 0.00479 0.02520 0.14420 0.22709 1.48959 A13 2.16646 -0.00239 0.00464 -0.00480 0.00095 2.16741 A14 1.94703 -0.00110 -0.04359 0.00942 -0.04582 1.90121 A15 2.16832 0.00405 0.04226 -0.00029 0.04391 2.21223 A16 2.10648 0.01164 0.02241 0.02688 0.04894 2.15542 A17 1.93836 -0.01854 -0.05321 -0.01189 -0.06433 1.87402 A18 2.21819 0.00715 0.02952 -0.00998 0.01958 2.23777 A19 1.90211 0.00716 0.04939 0.00773 0.05608 1.95819 A20 2.15599 -0.00473 -0.03647 0.00108 -0.03532 2.12067 A21 2.22471 -0.00237 -0.01215 -0.00834 -0.02045 2.20426 A22 1.83155 -0.00135 -0.01004 -0.01039 -0.01661 1.81494 A23 1.75019 -0.01386 -0.11130 -0.02787 -0.13450 1.61568 A24 2.26762 -0.00880 0.01657 -0.08251 -0.07100 2.19662 A25 2.04270 0.00280 0.04347 0.00218 0.02823 2.07093 A26 1.80643 0.01156 0.01769 0.11031 0.12213 1.92857 A27 1.78459 0.00959 0.05748 0.00141 0.05193 1.83652 A28 2.02716 0.01593 0.10922 0.01979 0.14306 2.17022 A29 2.15458 0.00583 0.03443 0.00038 0.03484 2.18943 A30 1.94247 -0.00623 -0.02002 -0.00892 -0.03042 1.91205 A31 2.17069 0.00116 -0.01292 0.01369 0.00119 2.17188 A32 2.22219 -0.00282 -0.02357 0.00933 -0.01529 2.20690 A33 1.85944 0.00367 0.01385 0.00844 0.01923 1.87867 A34 2.18618 0.00088 0.01384 -0.00389 0.00859 2.19476 A35 2.16139 0.00254 0.04011 -0.02019 0.01837 2.17976 A36 1.89059 -0.00103 -0.07239 0.05996 -0.00931 1.88128 A37 2.22723 -0.00144 0.03133 -0.03932 -0.00964 2.21759 A38 1.89444 -0.00105 0.03246 -0.02520 0.00457 1.89901 A39 2.16402 0.00268 -0.00391 0.01727 0.01428 2.17831 A40 2.22008 -0.00139 -0.02884 0.01194 -0.01581 2.20427 D1 -0.96491 0.00339 0.03013 0.03253 0.06869 -0.89622 D2 1.84718 -0.00715 -0.04285 -0.04850 -0.08953 1.75765 D3 -3.11959 0.01621 0.05478 0.17389 0.21839 -2.90120 D4 1.12775 0.00274 0.02968 0.02334 0.05843 1.18618 D5 -2.34335 -0.00781 -0.04330 -0.05770 -0.09978 -2.44313 D6 -1.02693 0.01555 0.05433 0.16469 0.20814 -0.81880 D7 -2.97224 0.00666 0.04041 0.06557 0.11042 -2.86182 D8 -0.16015 -0.00388 -0.03258 -0.01547 -0.04780 -0.20795 D9 1.15627 0.01948 0.06505 0.20693 0.26012 1.41639 D10 1.07848 0.00699 0.02599 0.05089 0.07754 1.15602 D11 -1.86340 0.00518 0.02938 0.02805 0.05504 -1.80836 D12 -1.00888 0.00468 0.02934 0.03543 0.06386 -0.94502 D13 2.33243 0.00287 0.03273 0.01260 0.04137 2.37379 D14 -3.11467 -0.00321 -0.00951 -0.00298 -0.01375 -3.12842 D15 0.22664 -0.00502 -0.00613 -0.02581 -0.03625 0.19039 D16 -3.02403 -0.00525 -0.00157 -0.03569 -0.03084 -3.05487 D17 0.06326 0.00597 0.04360 0.04997 0.09256 0.15582 D18 -0.21878 -0.01427 -0.07240 -0.10976 -0.16997 -0.38875 D19 2.86851 -0.00306 -0.02723 -0.02409 -0.04657 2.82194 D20 0.91679 0.02170 0.08554 0.13980 0.19826 1.11505 D21 -2.27910 0.03291 0.13071 0.22547 0.32166 -1.95744 D22 0.77173 -0.00397 -0.01793 0.00014 0.00829 0.78002 D23 -1.63935 0.00621 0.00456 0.07867 0.10646 -1.53289 D24 2.29316 0.03114 0.10933 0.21561 0.29433 2.58749 D25 0.07418 -0.00730 -0.04587 -0.06675 -0.11580 -0.04162 D26 -3.09509 -0.00531 -0.02676 -0.04995 -0.07683 3.11127 D27 -3.12178 0.00369 -0.00336 0.01886 0.00992 -3.11187 D28 -0.00786 0.00567 0.01575 0.03565 0.04888 0.04102 D29 -0.18526 0.00687 0.02667 0.05708 0.08796 -0.09730 D30 2.98540 0.00483 0.00749 0.03923 0.04695 3.03235 D31 -3.11131 0.00459 0.03215 0.02723 0.06065 -3.05066 D32 0.05935 0.00254 0.01297 0.00938 0.01963 0.07898 D33 2.40442 0.00799 0.06086 0.01118 0.06544 2.46986 D34 -1.75344 0.00466 0.05161 -0.00222 0.04132 -1.71211 D35 0.26510 -0.00094 0.03146 -0.07827 -0.04158 0.22352 D36 -0.89489 -0.00340 0.01042 -0.04381 -0.03376 -0.92865 D37 2.06585 0.00102 0.01666 -0.01257 0.00188 2.06773 D38 1.07297 -0.01259 -0.05172 -0.07288 -0.12583 0.94714 D39 -2.24948 -0.00817 -0.04548 -0.04164 -0.09019 -2.33967 D40 3.03250 0.00874 0.01701 0.06216 0.08261 3.11511 D41 -0.28994 0.01317 0.02324 0.09339 0.11824 -0.17170 D42 1.20066 0.00882 0.05431 0.06849 0.11819 1.31884 D43 -1.85161 0.00819 0.06510 0.06503 0.12523 -1.72638 D44 -0.94852 0.00488 0.03670 0.02577 0.06722 -0.88130 D45 2.28240 0.00426 0.04749 0.02231 0.07427 2.35667 D46 -3.07853 -0.00693 -0.03675 -0.02207 -0.05813 -3.13666 D47 0.15239 -0.00756 -0.02596 -0.02552 -0.05108 0.10131 D48 -3.00613 -0.00568 -0.01405 -0.02934 -0.04054 -3.04668 D49 0.31669 -0.01604 -0.03895 -0.10982 -0.14404 0.17265 D50 -0.04738 -0.00064 -0.00168 0.00056 -0.00114 -0.04852 D51 -3.00774 -0.01100 -0.02658 -0.07991 -0.10463 -3.11238 D52 -0.20553 0.00790 0.00618 0.08900 0.09836 -0.10717 D53 3.03303 0.00547 0.01063 0.04683 0.05898 3.09201 D54 3.11251 -0.00169 -0.01219 0.00894 -0.00104 3.11147 D55 0.06789 -0.00412 -0.00774 -0.03323 -0.04042 0.02747 D56 0.02627 -0.00105 0.00172 -0.03001 -0.02781 -0.00155 D57 3.06690 0.00177 -0.00097 0.01417 0.01447 3.08137 D58 -3.02165 -0.00197 0.01286 -0.03521 -0.02242 -3.04407 D59 0.01899 0.00085 0.01017 0.00897 0.01986 0.03884 Item Value Threshold Converged? Maximum Force 0.079030 0.000450 NO RMS Force 0.012505 0.000300 NO Maximum Displacement 0.985515 0.001800 NO RMS Displacement 0.232783 0.001200 NO Predicted change in Energy=-8.579949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218849 -1.100141 0.141845 2 1 0 -0.697071 -0.157502 0.240600 3 1 0 -2.279284 -0.914591 0.223338 4 6 0 -0.852639 -1.707485 -1.214640 5 1 0 -0.911042 -1.206503 -2.159462 6 6 0 0.145137 -2.702283 -0.894229 7 1 0 0.680850 -3.272663 -1.623374 8 6 0 -0.612612 -2.000696 1.176698 9 1 0 -0.709670 -1.839129 2.230111 10 6 0 0.215478 -2.849451 0.536221 11 1 0 0.874901 -3.559203 0.994455 12 6 0 -3.302008 -2.760630 -1.712398 13 1 0 -1.503327 -2.662520 -1.695631 14 1 0 -3.531998 -3.206181 -2.677465 15 6 0 -3.332048 -3.598514 -0.539093 16 1 0 -2.785090 -4.518448 -0.414005 17 6 0 -4.001423 -2.969865 0.446946 18 1 0 -4.115558 -3.310698 1.457346 19 6 0 -4.225930 -1.657750 -1.422180 20 1 0 -4.446488 -0.846276 -2.094150 21 6 0 -4.637418 -1.788867 -0.132659 22 1 0 -5.277902 -1.111325 0.403160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.079626 1.754104 0.000000 4 C 1.530695 2.131754 2.175265 0.000000 5 H 2.324236 2.628020 2.763157 1.071020 0.000000 6 C 2.345372 2.910853 3.212883 1.444937 2.225688 7 H 3.383003 3.882949 4.211086 2.228999 2.662805 8 C 1.499815 2.069004 2.205973 2.421174 3.442349 9 H 2.272933 2.605030 2.710277 3.450229 4.439495 10 C 2.296283 2.857748 3.172605 2.347440 3.351870 11 H 3.340318 3.822429 4.187777 3.360559 4.321109 12 C 3.245765 4.168474 2.863721 2.712248 2.886503 13 H 2.428636 3.267132 2.709208 1.251734 1.638879 14 H 4.211243 5.083931 3.903247 3.400722 3.337132 15 C 3.342327 4.403588 2.982123 3.190583 3.769427 16 H 3.800909 4.879158 3.694569 3.503840 4.186605 17 C 3.366255 4.344043 2.690709 3.777474 4.410586 18 H 3.874020 4.807200 3.261289 4.511811 5.270471 19 C 3.435059 4.179525 2.655079 3.380035 3.425740 20 H 3.934688 4.470302 3.173671 3.798811 3.554351 21 C 3.498043 4.281006 2.540057 3.937240 4.281701 22 H 4.067471 4.681903 3.010440 4.749277 5.064144 6 7 8 9 10 6 C 0.000000 7 H 1.069567 0.000000 8 C 2.314119 3.336367 0.000000 9 H 3.352198 4.340266 1.070141 0.000000 10 C 1.439720 2.249340 1.347713 2.178511 0.000000 11 H 2.198635 2.640604 2.162140 2.645064 1.071711 12 C 3.543390 4.016624 4.019605 4.807573 4.175750 13 H 1.833374 2.268949 3.079230 4.088926 2.823190 14 H 4.117665 4.343227 4.983029 5.823973 4.949607 15 C 3.608346 4.169556 3.590584 4.200094 3.781843 16 H 3.480704 3.876506 3.686336 4.298543 3.562568 17 C 4.366270 5.128509 3.599426 3.910739 4.219565 18 H 4.904446 5.700685 3.750400 3.789822 4.451864 19 C 4.525042 5.169615 4.464061 5.073087 4.998159 20 H 5.095841 5.691976 5.170081 5.800759 5.715373 21 C 4.928200 5.719079 4.237729 4.583930 5.012269 22 H 5.798596 6.654694 4.811888 4.973549 5.763333 11 12 13 14 15 11 H 0.000000 12 C 5.040966 0.000000 13 H 3.700888 1.801433 0.000000 14 H 5.747032 1.087550 2.318420 0.000000 15 C 4.477916 1.442080 2.357517 2.183240 0.000000 16 H 4.037257 2.245652 2.594215 2.720876 1.077539 17 C 4.942228 2.279414 3.305387 3.168304 1.347419 18 H 5.018037 3.318390 4.145497 4.177095 2.163907 19 C 5.956016 1.467720 2.914945 2.110668 2.312019 20 H 6.724332 2.262813 3.481344 2.597249 3.351864 21 C 5.898316 2.285436 3.609526 3.115569 2.268040 22 H 6.648211 3.331658 4.588959 4.114226 3.295497 16 17 18 19 20 16 H 0.000000 17 C 2.149143 0.000000 18 H 2.594371 1.072427 0.000000 19 C 3.357980 2.294707 3.322061 0.000000 20 H 4.366690 3.341390 4.335437 1.076420 0.000000 21 C 3.310724 1.461228 2.261951 1.359919 2.184578 22 H 4.300042 2.255102 2.701776 2.176486 2.645384 21 22 21 C 0.000000 22 H 1.075353 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.023835 0.346518 1.190934 2 1 0 -1.558448 0.357617 2.131486 3 1 0 0.004376 0.617120 1.378413 4 6 0 -1.140069 -1.057961 0.593477 5 1 0 -0.916096 -1.973518 1.102078 6 6 0 -2.175182 -0.927903 -0.406257 7 1 0 -2.570169 -1.745055 -0.972139 8 6 0 -1.801392 1.250051 0.280725 9 1 0 -1.894276 2.305054 0.434167 10 6 0 -2.498815 0.465968 -0.564937 11 1 0 -3.226648 0.794060 -1.279905 12 6 0 1.362793 -1.118832 -0.449720 13 1 0 -0.410431 -1.422272 -0.356125 14 1 0 1.762819 -2.030696 -0.887040 15 6 0 1.186401 0.034824 -1.296807 16 1 0 0.629415 0.053615 -2.219034 17 6 0 1.666894 1.129007 -0.674371 18 1 0 1.600394 2.141027 -1.022929 19 6 0 2.215978 -0.660431 0.653071 20 1 0 2.549690 -1.276318 1.470384 21 6 0 2.391515 0.680789 0.512733 22 1 0 2.923645 1.327185 1.187561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5174741 0.9539754 0.9026464 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.4163194155 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.48D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999064 0.040462 -0.013822 0.006592 Ang= 4.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.445106098 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0009 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 -0.017607373 -0.003277835 -0.011043765 2 1 -0.000148449 0.008281223 -0.003599392 3 1 -0.001811956 -0.000240152 0.004569323 4 6 0.064280886 -0.037631407 0.020697782 5 1 0.007066162 0.011817070 0.002622323 6 6 -0.024403022 0.048304279 -0.005786168 7 1 0.002405057 -0.003710557 0.000229262 8 6 0.013579183 0.003008406 -0.033671306 9 1 -0.001937399 -0.003973989 0.001457040 10 6 0.002882472 -0.013120698 0.005417640 11 1 -0.001082917 -0.002728666 0.002819934 12 6 -0.024653080 -0.006403377 -0.025726999 13 1 -0.047696741 0.008375710 0.021491251 14 1 0.016087132 -0.003176609 -0.002102556 15 6 0.011636675 -0.004026232 0.011081794 16 1 -0.001291617 -0.000416115 -0.002925744 17 6 -0.022201380 0.005596658 -0.004435030 18 1 -0.000823255 0.000526693 0.002183403 19 6 0.020990729 -0.004998663 0.010230833 20 1 -0.004414523 -0.003670501 -0.000693763 21 6 0.010303829 0.001454618 0.006927338 22 1 -0.001160413 0.000010143 0.000256801 ------------------------------------------------------------------- Cartesian Forces: Max 0.064280886 RMS 0.016173991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035402292 RMS 0.006641410 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.32D-02 DEPred=-8.58D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0884D+00 Trust test= 9.70D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01044 0.01202 0.01297 0.01390 0.01706 Eigenvalues --- 0.01820 0.01860 0.01922 0.02158 0.02240 Eigenvalues --- 0.02458 0.03230 0.03818 0.04718 0.04933 Eigenvalues --- 0.05383 0.06296 0.06690 0.08034 0.08551 Eigenvalues --- 0.10323 0.11708 0.12090 0.15327 0.15686 Eigenvalues --- 0.15832 0.15931 0.15952 0.15965 0.16069 Eigenvalues --- 0.16506 0.19874 0.22036 0.23491 0.25024 Eigenvalues --- 0.27622 0.29720 0.30768 0.31228 0.31689 Eigenvalues --- 0.31823 0.31970 0.32871 0.34904 0.34923 Eigenvalues --- 0.34928 0.34949 0.35068 0.35087 0.35133 Eigenvalues --- 0.35243 0.36247 0.37099 0.38343 0.43314 Eigenvalues --- 0.47188 0.49287 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50013 0.63695 0.71632 Eigenvalues --- 0.86190 RFO step: Lambda=-2.69891794D-02 EMin= 1.04427166D-02 Quartic linear search produced a step of 0.50607. Iteration 1 RMS(Cart)= 0.07176099 RMS(Int)= 0.01005170 Iteration 2 RMS(Cart)= 0.01876103 RMS(Int)= 0.00737260 Iteration 3 RMS(Cart)= 0.00034979 RMS(Int)= 0.00737015 Iteration 4 RMS(Cart)= 0.00000628 RMS(Int)= 0.00737015 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00737015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.61125 0.01179 0.03263 0.03381 0.06547 -1.54579 Y4 -3.22668 0.00887 0.04099 -0.00594 0.02986 -3.19682 Z4 -2.29534 0.00889 0.01208 0.02882 0.04205 -2.25328 X8 -1.15767 0.00049 0.02992 -0.05649 -0.03335 -1.19102 Y8 -3.78077 -0.00239 -0.00862 -0.00160 -0.01132 -3.79209 Z8 2.22364 -0.01577 -0.02682 -0.05424 -0.08536 2.13828 X15 -6.29666 0.00266 -0.00826 -0.00637 -0.00700 -6.30365 Y15 -6.80021 -0.00920 -0.03794 0.02321 -0.00335 -6.80356 Z15 -1.01874 0.00534 0.03884 0.00682 0.04643 -0.97231 X17 -7.56159 -0.01495 -0.05430 0.02906 -0.02512 -7.58671 Y17 -5.61223 0.00272 0.00558 -0.01567 -0.01518 -5.62741 Z17 0.84461 0.00153 -0.02411 0.01859 -0.00312 0.84149 R1 2.04455 0.00681 -0.00701 0.02804 0.02103 2.06558 R2 2.04020 0.00208 0.00264 0.00311 0.00575 2.04595 R3 2.89259 -0.00857 -0.01166 -0.02029 -0.03216 2.86043 R4 2.83424 0.00056 -0.02228 0.01689 0.00141 2.83565 R5 2.02393 0.00283 -0.01324 0.01481 0.00156 2.02550 R6 2.73054 -0.03540 -0.08338 -0.08731 -0.17232 2.55822 R7 2.36543 0.01265 0.09593 -0.02726 0.07905 2.44449 R8 2.02119 0.00303 -0.00760 0.01172 0.00412 2.02530 R9 2.72068 -0.00198 -0.01265 -0.00402 -0.01671 2.70397 R10 2.02227 0.00101 -0.00515 0.00636 0.00121 2.02348 R11 2.54681 -0.00597 0.01774 0.02136 0.04152 2.58833 R12 2.02524 0.00235 0.00401 0.00934 0.01335 2.03859 R13 3.40422 -0.01615 0.08163 -0.14127 -0.05090 3.35332 R14 2.05517 -0.00023 -0.01179 -0.00194 -0.01373 2.04144 R15 2.72514 0.00039 0.03374 0.02136 0.06063 2.78576 R16 2.77359 -0.01062 -0.03696 -0.04953 -0.08276 2.69083 R17 2.03625 -0.00064 -0.00293 -0.00188 -0.00481 2.03144 R18 2.02659 0.00198 -0.00199 0.00721 0.00522 2.03181 R19 2.76132 -0.00896 0.02056 -0.03088 -0.01591 2.74542 R20 2.03414 -0.00143 0.00511 0.00093 0.00604 2.04018 R21 2.56987 0.00177 0.01279 0.00994 0.01986 2.58973 R22 2.03212 0.00083 0.00115 0.00181 0.00296 2.03509 A1 1.89343 -0.00246 0.00144 -0.01546 -0.01363 1.87980 A2 1.88726 -0.00017 -0.03900 0.00293 -0.03596 1.85129 A3 1.83923 0.00341 -0.00033 0.02896 0.02892 1.86816 A4 1.94989 0.00635 0.02787 0.04142 0.07219 2.02207 A5 2.03548 0.00282 0.00887 -0.00636 0.00274 2.03822 A6 1.85096 -0.01026 -0.00358 -0.05147 -0.05999 1.79097 A7 2.19337 -0.00668 -0.01581 -0.04825 -0.06679 2.12658 A8 1.81508 0.00777 0.03111 0.03993 0.07906 1.89415 A9 2.11635 -0.01230 -0.12236 -0.02846 -0.16349 1.95285 A10 2.15954 -0.00231 -0.04566 0.00598 -0.05238 2.10715 A11 1.56035 0.00934 0.05666 0.04524 0.09690 1.65725 A12 1.48959 0.00495 0.11492 -0.01009 0.13882 1.62841 A13 2.16741 -0.00104 0.00048 0.01274 0.01298 2.18039 A14 1.90121 0.00835 -0.02319 0.03558 0.00634 1.90755 A15 2.21223 -0.00759 0.02222 -0.04827 -0.02482 2.18741 A16 2.15542 -0.00043 0.02477 -0.00451 0.01904 2.17446 A17 1.87402 0.00604 -0.03256 0.04810 0.01383 1.88785 A18 2.23777 -0.00509 0.00991 -0.02880 -0.02034 2.21743 A19 1.95819 -0.01180 0.02838 -0.06389 -0.03760 1.92059 A20 2.12067 0.00803 -0.01787 0.04565 0.02861 2.14928 A21 2.20426 0.00378 -0.01035 0.01840 0.00885 2.21312 A22 1.81494 -0.00106 -0.00841 -0.03181 -0.03478 1.78016 A23 1.61568 -0.00124 -0.06807 -0.02131 -0.08606 1.52962 A24 2.19662 -0.01010 -0.03593 -0.08714 -0.12879 2.06783 A25 2.07093 0.00063 0.01429 0.02793 0.02176 2.09270 A26 1.92857 0.01102 0.06181 0.10170 0.15818 2.08675 A27 1.83652 -0.00185 0.02628 -0.00966 0.00449 1.84101 A28 2.17022 0.02314 0.07240 0.17765 0.26160 2.43182 A29 2.18943 -0.00133 0.01763 -0.01873 -0.00193 2.18749 A30 1.91205 -0.00035 -0.01539 0.01212 -0.00399 1.90806 A31 2.17188 0.00175 0.00060 0.01164 0.01191 2.18378 A32 2.20690 0.00224 -0.00774 0.01185 0.00258 2.20948 A33 1.87867 -0.00176 0.00973 -0.00353 0.00344 1.88211 A34 2.19476 -0.00016 0.00434 -0.00601 -0.00317 2.19159 A35 2.17976 -0.00200 0.00930 -0.00184 0.00443 2.18419 A36 1.88128 0.00575 -0.00471 0.00691 0.00776 1.88905 A37 2.21759 -0.00363 -0.00488 -0.00164 -0.00961 2.20798 A38 1.89901 -0.00066 0.00231 0.00435 0.00341 1.90242 A39 2.17831 0.00022 0.00723 -0.00351 0.00454 2.18285 A40 2.20427 0.00051 -0.00800 0.00079 -0.00637 2.19790 D1 -0.89622 0.00154 0.03476 0.04050 0.08171 -0.81451 D2 1.75765 -0.00071 -0.04531 0.04294 0.00066 1.75831 D3 -2.90120 0.00660 0.11052 0.04757 0.14858 -2.75262 D4 1.18618 0.00221 0.02957 0.04816 0.08368 1.26986 D5 -2.44313 -0.00004 -0.05050 0.05060 0.00263 -2.44050 D6 -0.81880 0.00727 0.10533 0.05523 0.15056 -0.66824 D7 -2.86182 0.00258 0.05588 0.03050 0.09003 -2.77179 D8 -0.20795 0.00034 -0.02419 0.03293 0.00898 -0.19897 D9 1.41639 0.00765 0.13164 0.03756 0.15690 1.57329 D10 1.15602 0.00332 0.03924 0.04110 0.08194 1.23795 D11 -1.80836 0.00093 0.02786 -0.03758 -0.01154 -1.81990 D12 -0.94502 0.00220 0.03232 0.04321 0.07588 -0.86914 D13 2.37379 -0.00019 0.02093 -0.03547 -0.01759 2.35620 D14 -3.12842 0.00019 -0.00696 0.03488 0.02793 -3.10049 D15 0.19039 -0.00220 -0.01834 -0.04380 -0.06555 0.12484 D16 -3.05487 -0.00190 -0.01561 -0.00551 -0.01487 -3.06974 D17 0.15582 0.00256 0.04684 -0.00422 0.04447 0.20030 D18 -0.38875 -0.00575 -0.08602 -0.02303 -0.10068 -0.48943 D19 2.82194 -0.00130 -0.02357 -0.02174 -0.04133 2.78061 D20 1.11505 0.00917 0.10033 0.02410 0.10164 1.21669 D21 -1.95744 0.01362 0.16278 0.02539 0.16098 -1.79646 D22 0.78002 -0.00497 0.00420 -0.08680 -0.06253 0.71749 D23 -1.53289 0.00271 0.05388 -0.04598 0.02910 -1.50379 D24 2.58749 0.00635 0.14895 -0.04791 0.07569 2.66318 D25 -0.04162 -0.00282 -0.05860 -0.01855 -0.07872 -0.12034 D26 3.11127 -0.00321 -0.03888 -0.03284 -0.07019 3.04107 D27 -3.11187 0.00142 0.00502 -0.02041 -0.02098 -3.13285 D28 0.04102 0.00104 0.02474 -0.03470 -0.01245 0.02857 D29 -0.09730 0.00224 0.04452 0.03574 0.08340 -0.01389 D30 3.03235 0.00268 0.02376 0.05104 0.07462 3.10697 D31 -3.05066 -0.00101 0.03069 -0.05169 -0.01843 -3.06910 D32 0.07898 -0.00058 0.00994 -0.03639 -0.02721 0.05177 D33 2.46986 0.00194 0.03312 -0.00546 0.02618 2.49604 D34 -1.71211 0.00200 0.02091 0.01082 0.02091 -1.69120 D35 0.22352 -0.00461 -0.02104 -0.04660 -0.05848 0.16504 D36 -0.92865 -0.00662 -0.01708 -0.09348 -0.11044 -1.03909 D37 2.06773 -0.00593 0.00095 -0.05513 -0.05561 2.01212 D38 0.94714 -0.00845 -0.06368 -0.13678 -0.19744 0.74969 D39 -2.33967 -0.00776 -0.04564 -0.09843 -0.14262 -2.48228 D40 3.11511 0.00518 0.04181 0.01068 0.05322 -3.11486 D41 -0.17170 0.00587 0.05984 0.04902 0.10805 -0.06365 D42 1.31884 0.00591 0.05981 0.08543 0.13538 1.45422 D43 -1.72638 0.00486 0.06338 0.04928 0.10285 -1.62353 D44 -0.88130 0.00472 0.03402 0.10326 0.14658 -0.73472 D45 2.35667 0.00367 0.03758 0.06712 0.11405 2.47072 D46 -3.13666 -0.00201 -0.02942 0.00831 -0.01968 3.12685 D47 0.10131 -0.00305 -0.02585 -0.02784 -0.05221 0.04910 D48 -3.04668 -0.00144 -0.02052 -0.02090 -0.03876 -3.08544 D49 0.17265 -0.00573 -0.07290 -0.05193 -0.12064 0.05200 D50 -0.04852 -0.00107 -0.00058 0.01390 0.01452 -0.03399 D51 -3.11238 -0.00536 -0.05295 -0.01714 -0.06736 3.10345 D52 -0.10717 0.00369 0.04978 0.03440 0.08607 -0.02111 D53 3.09201 0.00233 0.02985 0.00512 0.03514 3.12715 D54 3.11147 -0.00070 -0.00053 0.00264 0.00493 3.11639 D55 0.02747 -0.00206 -0.02045 -0.02665 -0.04601 -0.01854 D56 -0.00155 0.00005 -0.01407 -0.00376 -0.01826 -0.01981 D57 3.08137 0.00142 0.00732 0.02589 0.03368 3.11505 D58 -3.04407 -0.00116 -0.01135 -0.04092 -0.05238 -3.09645 D59 0.03884 0.00021 0.01005 -0.01126 -0.00044 0.03841 Item Value Threshold Converged? Maximum Force 0.035402 0.000450 NO RMS Force 0.006641 0.000300 NO Maximum Displacement 0.294399 0.001800 NO RMS Displacement 0.072937 0.001200 NO Predicted change in Energy=-3.114170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261253 -1.090729 0.124273 2 1 0 -0.751397 -0.127160 0.203992 3 1 0 -2.323849 -0.910472 0.227094 4 6 0 -0.817995 -1.691686 -1.192386 5 1 0 -0.804929 -1.120101 -2.099014 6 6 0 0.139957 -2.615124 -0.942920 7 1 0 0.681351 -3.155781 -1.693399 8 6 0 -0.630262 -2.006687 1.131527 9 1 0 -0.751456 -1.919927 2.191882 10 6 0 0.190737 -2.875718 0.463112 11 1 0 0.813139 -3.641495 0.898951 12 6 0 -3.412817 -2.810793 -1.757069 13 1 0 -1.659116 -2.572691 -1.627887 14 1 0 -3.501684 -3.312816 -2.709480 15 6 0 -3.335750 -3.600289 -0.514526 16 1 0 -2.749353 -4.491050 -0.379266 17 6 0 -4.014716 -2.977899 0.445297 18 1 0 -4.099767 -3.284542 1.472316 19 6 0 -4.270717 -1.714342 -1.458133 20 1 0 -4.535441 -0.926516 -2.147206 21 6 0 -4.625024 -1.794935 -0.136753 22 1 0 -5.248727 -1.095655 0.394058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093057 0.000000 3 H 1.082670 1.756906 0.000000 4 C 1.513677 2.098106 2.211971 0.000000 5 H 2.269823 2.508511 2.786008 1.071846 0.000000 6 C 2.329393 2.880951 3.216382 1.353751 2.112926 7 H 3.367801 3.850377 4.214373 2.154676 2.552949 8 C 1.500563 2.099432 2.210865 2.352666 3.354539 9 H 2.285273 2.676887 2.711422 3.392609 4.365131 10 C 2.325784 2.917075 3.200162 2.271596 3.261599 11 H 3.377815 3.909129 4.213142 3.291815 4.238321 12 C 3.335760 4.258028 2.955330 2.881730 3.126731 13 H 2.329071 3.187532 2.577945 1.293567 1.749747 14 H 4.241151 5.118672 3.972660 3.483077 3.528903 15 C 3.318055 4.388368 2.968005 3.231307 3.881622 16 H 3.745688 4.834827 3.656401 3.496820 4.254599 17 C 3.353509 4.339837 2.679719 3.815150 4.497517 18 H 3.832388 4.773813 3.215691 4.517505 5.319319 19 C 3.456844 4.203263 2.697497 3.463007 3.574288 20 H 3.988344 4.526157 3.244796 3.913639 3.735842 21 C 3.446592 4.231143 2.492000 3.952024 4.347297 22 H 3.996593 4.604355 2.935486 4.743779 5.095424 6 7 8 9 10 6 C 0.000000 7 H 1.071745 0.000000 8 C 2.294943 3.319782 0.000000 9 H 3.332402 4.321537 1.070780 0.000000 10 C 1.430879 2.229277 1.369683 2.188587 0.000000 11 H 2.213391 2.640751 2.193192 2.661470 1.078774 12 C 3.650114 4.109171 4.090622 4.844657 4.233087 13 H 1.925524 2.412897 2.998878 3.980024 2.808213 14 H 4.107196 4.307536 4.970350 5.790272 4.887778 15 C 3.637940 4.210039 3.545239 4.102053 3.730535 16 H 3.490690 3.908916 3.597931 4.148864 3.458762 17 C 4.395458 5.163207 3.587296 3.849510 4.206732 18 H 4.925114 5.735627 3.713020 3.686616 4.426517 19 C 4.531103 5.162952 4.477132 5.074453 4.994451 20 H 5.114787 5.691264 5.212224 5.842354 5.740201 21 C 4.901801 5.694969 4.196606 4.521360 4.971870 22 H 5.756232 6.615695 4.764877 4.912946 5.723737 11 12 13 14 15 11 H 0.000000 12 C 5.059962 0.000000 13 H 3.693142 1.774499 0.000000 14 H 5.634404 1.080283 2.261125 0.000000 15 C 4.383252 1.474163 2.259786 2.219910 0.000000 16 H 3.879038 2.271957 2.535305 2.717376 1.074994 17 C 4.894317 2.289240 3.164038 3.213719 1.330272 18 H 4.959113 3.335456 4.009335 4.224444 2.151966 19 C 5.925820 1.423924 2.754276 2.170807 2.306805 20 H 6.727369 2.227777 3.354524 2.660683 3.354692 21 C 5.835759 2.264252 3.409545 3.191360 2.250387 22 H 6.594121 3.307509 4.376666 4.195225 3.279969 16 17 18 19 20 16 H 0.000000 17 C 2.137913 0.000000 18 H 2.589911 1.075190 0.000000 19 C 3.344937 2.298946 3.329006 0.000000 20 H 4.361378 3.346699 4.341778 1.079616 0.000000 21 C 3.293325 1.452811 2.254757 1.370428 2.191825 22 H 4.286444 2.251277 2.697031 2.184008 2.644884 21 22 21 C 0.000000 22 H 1.076921 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.016441 0.330396 1.199017 2 1 0 -1.548840 0.304094 2.153288 3 1 0 0.010074 0.608135 1.402247 4 6 0 -1.219592 -1.030488 0.568190 5 1 0 -1.088460 -1.937069 1.124760 6 6 0 -2.190037 -0.929076 -0.370210 7 1 0 -2.586957 -1.749833 -0.933637 8 6 0 -1.793378 1.233723 0.286846 9 1 0 -1.855304 2.297422 0.393048 10 6 0 -2.474112 0.452814 -0.609154 11 1 0 -3.148229 0.791647 -1.380200 12 6 0 1.452173 -1.126097 -0.507404 13 1 0 -0.301841 -1.300274 -0.302594 14 1 0 1.709879 -2.039878 -1.022771 15 6 0 1.178976 0.100421 -1.278229 16 1 0 0.593460 0.151570 -2.178322 17 6 0 1.674545 1.149178 -0.626966 18 1 0 1.589390 2.181479 -0.915299 19 6 0 2.228048 -0.707393 0.610748 20 1 0 2.592302 -1.356733 1.392571 21 6 0 2.354410 0.656198 0.558536 22 1 0 2.866980 1.271381 1.278662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5266687 0.9509337 0.9001869 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.4214510049 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.43D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011054 0.002368 0.000950 Ang= -1.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.473494654 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0004 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 0.006373760 0.002935609 0.001969214 2 1 -0.003027000 0.001620486 0.000807654 3 1 0.000695716 -0.004021518 0.000400110 4 6 -0.004019254 0.021765615 -0.016664891 5 1 -0.001744557 0.005672119 -0.001850588 6 6 0.014551798 -0.018756385 0.013774495 7 1 0.003531461 0.000174042 -0.000071646 8 6 0.018287034 -0.013524976 -0.030596820 9 1 -0.002387513 -0.003062069 0.001037831 10 6 -0.003170063 0.004798667 0.022610468 11 1 -0.003249842 0.003255766 0.000970667 12 6 0.017710320 -0.025421235 0.001958043 13 1 -0.041074970 0.009087819 0.008166099 14 1 0.008739095 0.001675855 -0.002093940 15 6 0.013345844 -0.010357880 -0.023620047 16 1 -0.002066935 -0.002593536 -0.003532415 17 6 -0.022731667 0.020286920 0.014172958 18 1 0.000246773 0.001503584 0.000238881 19 6 0.001153432 0.009717610 0.011074853 20 1 -0.003148246 -0.004725666 0.001739125 21 6 0.001341175 0.000261107 -0.000267282 22 1 0.000643639 -0.000291933 -0.000222770 ------------------------------------------------------------------- Cartesian Forces: Max 0.041074970 RMS 0.011565831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033308405 RMS 0.006687866 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.84D-02 DEPred=-3.11D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 2.4000D+00 2.4505D+00 Trust test= 9.12D-01 RLast= 8.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01216 0.01289 0.01423 0.01712 Eigenvalues --- 0.01815 0.01866 0.01910 0.02060 0.02167 Eigenvalues --- 0.02261 0.03466 0.03524 0.04482 0.04955 Eigenvalues --- 0.05208 0.06494 0.07870 0.08086 0.08438 Eigenvalues --- 0.10391 0.11416 0.13183 0.15653 0.15820 Eigenvalues --- 0.15903 0.15937 0.15993 0.16001 0.16090 Eigenvalues --- 0.16480 0.20875 0.21951 0.23702 0.25147 Eigenvalues --- 0.27735 0.30297 0.30622 0.31323 0.31657 Eigenvalues --- 0.31816 0.32025 0.32358 0.34923 0.34926 Eigenvalues --- 0.34929 0.35005 0.35063 0.35088 0.35117 Eigenvalues --- 0.35140 0.36735 0.37585 0.40213 0.43353 Eigenvalues --- 0.47177 0.49942 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50005 0.50140 0.62205 0.71162 Eigenvalues --- 0.91193 RFO step: Lambda=-1.64608217D-02 EMin= 1.09459683D-02 Quartic linear search produced a step of 0.12806. Iteration 1 RMS(Cart)= 0.06779773 RMS(Int)= 0.00310095 Iteration 2 RMS(Cart)= 0.00306529 RMS(Int)= 0.00144829 Iteration 3 RMS(Cart)= 0.00001869 RMS(Int)= 0.00144823 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00144823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.54579 0.00343 0.00838 0.00742 0.01544 -1.53034 Y4 -3.19682 0.00505 0.00382 0.02745 0.03073 -3.16610 Z4 -2.25328 0.00118 0.00539 0.01081 0.01568 -2.23761 X8 -1.19102 0.00431 -0.00427 0.03100 0.02444 -1.16658 Y8 -3.79209 -0.00180 -0.00145 -0.00570 -0.00848 -3.80057 Z8 2.13828 -0.00365 -0.01093 -0.00985 -0.02166 2.11661 X15 -6.30365 0.01506 -0.00090 0.01649 0.01837 -6.28529 Y15 -6.80356 -0.01593 -0.00043 -0.05525 -0.05308 -6.85664 Z15 -0.97231 -0.01256 0.00595 -0.00301 0.00443 -0.96789 X17 -7.58671 -0.02279 -0.00322 -0.05491 -0.05825 -7.64496 Y17 -5.62741 0.01268 -0.00194 0.03350 0.03083 -5.59658 Z17 0.84149 0.01503 -0.00040 0.00205 0.00156 0.84305 R1 2.06558 0.00008 0.00269 0.00033 0.00302 2.06860 R2 2.04595 -0.00131 0.00074 -0.00909 -0.00835 2.03760 R3 2.86043 -0.00505 -0.00412 -0.00273 -0.00675 2.85368 R4 2.83565 -0.00105 0.00018 -0.01060 -0.00922 2.82643 R5 2.02550 0.00457 0.00020 0.01155 0.01175 2.03724 R6 2.55822 0.03331 -0.02207 0.05323 0.03078 2.58900 R7 2.44449 0.00842 0.01012 0.02961 0.04322 2.48771 R8 2.02530 0.00175 0.00053 0.00654 0.00706 2.03237 R9 2.70397 0.00409 -0.00214 0.01933 0.01714 2.72111 R10 2.02348 0.00105 0.00015 0.00480 0.00495 2.02844 R11 2.58833 -0.02297 0.00532 -0.02666 -0.02084 2.56749 R12 2.03859 -0.00379 0.00171 -0.01023 -0.00852 2.03007 R13 3.35332 -0.02158 -0.00652 -0.04671 -0.05013 3.30319 R14 2.04144 0.00035 -0.00176 0.00095 -0.00081 2.04063 R15 2.78576 -0.01473 0.00776 -0.02070 -0.01235 2.77342 R16 2.69083 0.01304 -0.01060 0.03543 0.02579 2.71662 R17 2.03144 0.00058 -0.00062 0.00229 0.00168 2.03312 R18 2.03181 -0.00022 0.00067 -0.00053 0.00014 2.03196 R19 2.74542 -0.00715 -0.00204 0.00107 -0.00218 2.74323 R20 2.04018 -0.00379 0.00077 -0.00584 -0.00507 2.03511 R21 2.58973 -0.00185 0.00254 -0.00834 -0.00622 2.58352 R22 2.03509 -0.00067 0.00038 -0.00324 -0.00286 2.03222 A1 1.87980 -0.00022 -0.00175 0.00211 0.00060 1.88039 A2 1.85129 0.00360 -0.00461 0.03111 0.02650 1.87779 A3 1.86816 0.00013 0.00370 0.01969 0.02272 1.89088 A4 2.02207 -0.00272 0.00924 -0.01660 -0.00781 2.01426 A5 2.03822 -0.00073 0.00035 -0.02637 -0.02568 2.01254 A6 1.79097 0.00056 -0.00768 -0.00208 -0.01023 1.78074 A7 2.12658 0.00180 -0.00855 -0.01536 -0.02385 2.10274 A8 1.89415 -0.01072 0.01012 -0.02220 -0.01149 1.88266 A9 1.95285 -0.00674 -0.02094 -0.06986 -0.08900 1.86386 A10 2.10715 0.00812 -0.00671 0.02623 0.01744 2.12459 A11 1.65725 0.00146 0.01241 0.02270 0.02948 1.68673 A12 1.62841 0.00808 0.01778 0.07497 0.09447 1.72288 A13 2.18039 0.00179 0.00166 -0.00328 -0.00174 2.17865 A14 1.90755 -0.00015 0.00081 0.00835 0.00843 1.91597 A15 2.18741 -0.00162 -0.00318 -0.00801 -0.01090 2.17652 A16 2.17446 -0.00611 0.00244 -0.01507 -0.01342 2.16105 A17 1.88785 0.01430 0.00177 0.03644 0.03791 1.92576 A18 2.21743 -0.00815 -0.00260 -0.01813 -0.02156 2.19587 A19 1.92059 -0.00425 -0.00481 -0.02648 -0.03135 1.88924 A20 2.14928 0.00498 0.00366 0.02933 0.03300 2.18228 A21 2.21312 -0.00069 0.00113 -0.00264 -0.00151 2.21161 A22 1.78016 0.00027 -0.00445 -0.01427 -0.01757 1.76259 A23 1.52962 0.00169 -0.01102 -0.00939 -0.01868 1.51094 A24 2.06783 -0.00616 -0.01649 -0.06264 -0.08028 1.98756 A25 2.09270 -0.00026 0.00279 0.02014 0.01758 2.11028 A26 2.08675 0.00385 0.02026 0.04069 0.05856 2.14531 A27 1.84101 -0.00087 0.00057 0.00213 0.00008 1.84108 A28 2.43182 0.01744 0.03350 0.07239 0.10849 2.54030 A29 2.18749 -0.00040 -0.00025 -0.00319 -0.00409 2.18340 A30 1.90806 -0.00424 -0.00051 -0.00780 -0.00769 1.90037 A31 2.18378 0.00452 0.00153 0.01303 0.01394 2.19773 A32 2.20948 0.00312 0.00033 0.00297 0.00309 2.21257 A33 1.88211 -0.00400 0.00044 -0.00530 -0.00576 1.87635 A34 2.19159 0.00088 -0.00041 0.00221 0.00162 2.19322 A35 2.18419 -0.00379 0.00057 0.00293 0.00261 2.18680 A36 1.88905 0.00954 0.00099 0.01021 0.01256 1.90160 A37 2.20798 -0.00571 -0.00123 -0.01185 -0.01393 2.19405 A38 1.90242 -0.00046 0.00044 0.00246 0.00229 1.90471 A39 2.18285 0.00019 0.00058 0.00091 0.00165 2.18449 A40 2.19790 0.00027 -0.00082 -0.00331 -0.00397 2.19394 D1 -0.81451 0.00044 0.01046 0.01935 0.03097 -0.78354 D2 1.75831 0.00142 0.00008 0.00961 0.00966 1.76797 D3 -2.75262 0.00279 0.01903 0.05618 0.07489 -2.67773 D4 1.26986 0.00111 0.01072 0.03436 0.04612 1.31598 D5 -2.44050 0.00209 0.00034 0.02462 0.02480 -2.41570 D6 -0.66824 0.00346 0.01928 0.07119 0.09003 -0.57821 D7 -2.77179 -0.00121 0.01153 -0.01265 0.00044 -2.77135 D8 -0.19897 -0.00023 0.00115 -0.02239 -0.02088 -0.21984 D9 1.57329 0.00114 0.02009 0.02418 0.04436 1.61765 D10 1.23795 -0.00040 0.01049 0.01688 0.02768 1.26564 D11 -1.81990 -0.00069 -0.00148 -0.02201 -0.02371 -1.84361 D12 -0.86914 0.00027 0.00972 0.01631 0.02668 -0.84246 D13 2.35620 -0.00002 -0.00225 -0.02257 -0.02471 2.33148 D14 -3.10049 0.00386 0.00358 0.05753 0.06105 -3.03944 D15 0.12484 0.00357 -0.00839 0.01864 0.00966 0.13450 D16 -3.06974 -0.00015 -0.00190 0.00011 -0.00067 -3.07041 D17 0.20030 -0.00017 0.00570 0.02455 0.03082 0.23112 D18 -0.48943 -0.00151 -0.01289 -0.02527 -0.03838 -0.52781 D19 2.78061 -0.00154 -0.00529 -0.00083 -0.00690 2.77371 D20 1.21669 0.00624 0.01302 0.05054 0.06080 1.27749 D21 -1.79646 0.00621 0.02062 0.07498 0.09228 -1.70418 D22 0.71749 0.00117 -0.00801 0.07571 0.07095 0.78844 D23 -1.50379 0.00106 0.00373 0.10946 0.11673 -1.38706 D24 2.66318 -0.00842 0.00969 0.06999 0.07558 2.73877 D25 -0.12034 0.00118 -0.01008 -0.01465 -0.02509 -0.14543 D26 3.04107 -0.00042 -0.00899 -0.02554 -0.03420 3.00688 D27 -3.13285 0.00084 -0.00269 0.00947 0.00552 -3.12733 D28 0.02857 -0.00075 -0.00159 -0.00142 -0.00359 0.02498 D29 -0.01389 -0.00193 0.01068 -0.00256 0.00881 -0.00509 D30 3.10697 -0.00018 0.00956 0.00926 0.01859 3.12557 D31 -3.06910 -0.00239 -0.00236 -0.04296 -0.04444 -3.11353 D32 0.05177 -0.00064 -0.00348 -0.03114 -0.03465 0.01712 D33 2.49604 -0.00161 0.00335 -0.06034 -0.05698 2.43906 D34 -1.69120 -0.00148 0.00268 -0.04286 -0.04393 -1.73513 D35 0.16504 -0.00226 -0.00749 -0.05290 -0.06013 0.10490 D36 -1.03909 -0.00500 -0.01414 -0.06664 -0.08104 -1.12012 D37 2.01212 -0.00621 -0.00712 -0.04211 -0.05006 1.96206 D38 0.74969 -0.00373 -0.02528 -0.08687 -0.11123 0.63846 D39 -2.48228 -0.00493 -0.01826 -0.06234 -0.08025 -2.56254 D40 -3.11486 0.00102 0.00682 0.00124 0.00783 -3.10703 D41 -0.06365 -0.00018 0.01384 0.02576 0.03881 -0.02484 D42 1.45422 0.00172 0.01734 0.04308 0.05714 1.51135 D43 -1.62353 0.00121 0.01317 0.02266 0.03246 -1.59106 D44 -0.73472 0.00384 0.01877 0.08974 0.11088 -0.62384 D45 2.47072 0.00333 0.01461 0.06933 0.08621 2.55693 D46 3.12685 0.00116 -0.00252 0.01225 0.01010 3.13695 D47 0.04910 0.00066 -0.00669 -0.00817 -0.01457 0.03453 D48 -3.08544 0.00109 -0.00496 0.00231 -0.00243 -3.08787 D49 0.05200 0.00066 -0.01545 -0.03057 -0.04552 0.00648 D50 -0.03399 -0.00042 0.00186 0.02574 0.02770 -0.00630 D51 3.10345 -0.00086 -0.00863 -0.00714 -0.01539 3.08806 D52 -0.02111 -0.00030 0.01102 0.02566 0.03670 0.01559 D53 3.12715 0.00005 0.00450 0.01585 0.01992 -3.13612 D54 3.11639 -0.00072 0.00063 -0.00680 -0.00578 3.11062 D55 -0.01854 -0.00036 -0.00589 -0.01661 -0.02256 -0.04110 D56 -0.01981 0.00026 -0.00234 -0.00874 -0.01180 -0.03161 D57 3.11505 -0.00010 0.00431 0.00119 0.00512 3.12017 D58 -3.09645 -0.00035 -0.00671 -0.03022 -0.03738 -3.13383 D59 0.03841 -0.00072 -0.00006 -0.02028 -0.02045 0.01796 Item Value Threshold Converged? Maximum Force 0.033308 0.000450 NO RMS Force 0.006688 0.000300 NO Maximum Displacement 0.242429 0.001800 NO RMS Displacement 0.067748 0.001200 NO Predicted change in Energy=-1.018988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293681 -1.114880 0.131995 2 1 0 -0.875286 -0.108788 0.236866 3 1 0 -2.364095 -1.038072 0.236597 4 6 0 -0.809823 -1.675426 -1.184090 5 1 0 -0.830415 -1.070971 -2.076519 6 6 0 0.223274 -2.535709 -0.920204 7 1 0 0.809639 -3.039144 -1.668128 8 6 0 -0.617330 -2.011174 1.120064 9 1 0 -0.794649 -1.975531 2.178118 10 6 0 0.265492 -2.828681 0.488993 11 1 0 0.900624 -3.563959 0.947275 12 6 0 -3.412367 -2.884460 -1.774352 13 1 0 -1.707182 -2.555503 -1.575520 14 1 0 -3.413271 -3.400033 -2.723179 15 6 0 -3.326031 -3.628378 -0.512184 16 1 0 -2.742062 -4.518647 -0.357516 17 6 0 -4.045539 -2.961582 0.446122 18 1 0 -4.137671 -3.228352 1.483686 19 6 0 -4.258867 -1.755973 -1.497650 20 1 0 -4.532239 -0.994184 -2.208096 21 6 0 -4.616499 -1.782041 -0.178374 22 1 0 -5.230762 -1.053390 0.319870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094657 0.000000 3 H 1.078253 1.755028 0.000000 4 C 1.510102 2.116071 2.200076 0.000000 5 H 2.257006 2.505904 2.775565 1.078063 0.000000 6 C 2.329598 2.904408 3.205555 1.370040 2.143077 7 H 3.371526 3.880073 4.207714 2.171791 2.594275 8 C 1.495685 2.113209 2.186008 2.336430 3.338791 9 H 2.275164 2.694382 2.666739 3.375609 4.349878 10 C 2.344265 2.960196 3.191350 2.299022 3.297333 11 H 3.387867 3.949271 4.188503 3.321882 4.284251 12 C 3.354758 4.264520 2.924369 2.929746 3.169625 13 H 2.272000 3.156455 2.453141 1.316437 1.795426 14 H 4.226890 5.102501 3.929363 3.481523 3.537491 15 C 3.295919 4.353704 2.862809 3.255270 3.900714 16 H 3.731362 4.825454 3.551089 3.535630 4.300678 17 C 3.328920 4.269980 2.563405 3.844690 4.502793 18 H 3.792376 4.682884 3.081904 4.539073 5.316700 19 C 3.443700 4.143716 2.667049 3.464205 3.543812 20 H 3.997356 4.487212 3.267919 3.920340 3.704958 21 C 3.403315 4.119329 2.408114 3.938733 4.294532 22 H 3.942041 4.457503 2.867916 4.711001 5.010593 6 7 8 9 10 6 C 0.000000 7 H 1.075483 0.000000 8 C 2.268137 3.296510 0.000000 9 H 3.309013 4.301003 1.073402 0.000000 10 C 1.439949 2.234628 1.358655 2.169080 0.000000 11 H 2.236868 2.669090 2.178344 2.629074 1.074266 12 C 3.750877 4.226174 4.117342 4.827072 4.318853 13 H 2.038747 2.564541 2.958081 3.906262 2.868498 14 H 4.149967 4.367647 4.951437 5.736645 4.917091 15 C 3.736037 4.334417 3.551992 4.046916 3.813254 16 H 3.611354 4.064630 3.603492 4.085254 3.552174 17 C 4.502330 5.296114 3.620786 3.813187 4.313292 18 H 5.027552 5.869038 3.742533 3.636977 4.531776 19 C 4.585958 5.231190 4.492031 5.055718 5.056409 20 H 5.162351 5.745354 5.238076 5.845640 5.801543 21 C 4.953960 5.765644 4.210914 4.494111 5.037327 22 H 5.786325 6.661967 4.779269 4.897196 5.778327 11 12 13 14 15 11 H 0.000000 12 C 5.144984 0.000000 13 H 3.765917 1.747972 0.000000 14 H 5.666462 1.079856 2.222856 0.000000 15 C 4.472000 1.467629 2.214140 2.224466 0.000000 16 H 3.985357 2.264354 2.531491 2.701514 1.075882 17 C 5.007848 2.310272 3.117667 3.261360 1.371371 18 H 5.077873 3.355464 3.964687 4.272229 2.191410 19 C 5.988891 1.437571 2.675147 2.218082 2.312407 20 H 6.787939 2.239507 3.289198 2.702871 3.357087 21 C 5.906011 2.283069 3.318793 3.246796 2.277212 22 H 6.655110 3.323424 4.273695 4.250901 3.309211 16 17 18 19 20 16 H 0.000000 17 C 2.183881 0.000000 18 H 2.646245 1.075265 0.000000 19 C 3.351563 2.297226 3.327304 0.000000 20 H 4.364771 3.339522 4.333179 1.076935 0.000000 21 C 3.321839 1.451656 2.254669 1.367139 2.178897 22 H 4.319779 2.249864 2.698106 2.177517 2.623367 21 22 21 C 0.000000 22 H 1.075407 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -0.988682 0.342272 1.165050 2 1 0 -1.447048 0.352312 2.159069 3 1 0 0.044082 0.631386 1.276588 4 6 0 -1.217678 -1.026949 0.570742 5 1 0 -1.057451 -1.913684 1.162559 6 6 0 -2.256538 -0.931369 -0.317315 7 1 0 -2.687906 -1.760440 -0.849504 8 6 0 -1.802821 1.213931 0.262575 9 1 0 -1.815374 2.285774 0.319028 10 6 0 -2.537646 0.454097 -0.591021 11 1 0 -3.222587 0.808331 -1.338966 12 6 0 1.480975 -1.127837 -0.565261 13 1 0 -0.241150 -1.237565 -0.286603 14 1 0 1.663157 -2.051458 -1.094242 15 6 0 1.194954 0.114060 -1.293147 16 1 0 0.618090 0.181469 -2.198799 17 6 0 1.715764 1.170335 -0.590510 18 1 0 1.631470 2.213035 -0.839237 19 6 0 2.233645 -0.729310 0.592873 20 1 0 2.606203 -1.395701 1.352421 21 6 0 2.354324 0.632486 0.597035 22 1 0 2.850728 1.216245 1.351560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5399074 0.9338103 0.8827222 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4424180382 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.50D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002874 -0.002167 0.001663 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.484811354 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0009 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 0.010179834 0.002388686 0.004329649 2 1 -0.002423782 -0.000917771 0.000708252 3 1 -0.001501395 -0.002133806 0.000808296 4 6 0.000649388 0.015017176 -0.014823355 5 1 0.000197499 -0.000013861 0.000278254 6 6 0.004705495 -0.019045118 0.008955344 7 1 0.002087600 0.002378834 0.001003761 8 6 0.009677244 -0.006832936 -0.010074252 9 1 -0.001379361 -0.001683602 -0.000138218 10 6 -0.005297660 0.010859766 0.003812884 11 1 -0.000701613 0.001048971 -0.000251288 12 6 0.016492620 -0.009747553 0.012450806 13 1 -0.032294948 0.006802861 0.003823530 14 1 0.005355958 0.003851866 -0.000684723 15 6 -0.011379536 0.006684583 0.004982035 16 1 -0.003380975 -0.001638203 -0.001973164 17 6 0.002715415 0.003868505 -0.014375225 18 1 0.000758423 0.000646616 -0.000569540 19 6 0.005209390 0.001374053 -0.000242033 20 1 -0.001648785 -0.003016732 0.000054083 21 6 0.001835457 -0.009974237 0.001637156 22 1 0.000143732 0.000081904 0.000287747 ------------------------------------------------------------------- Cartesian Forces: Max 0.032294948 RMS 0.007524872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021975288 RMS 0.004144970 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.13D-02 DEPred=-1.02D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 4.0363D+00 1.3642D+00 Trust test= 1.11D+00 RLast= 4.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.01161 0.01256 0.01393 0.01696 Eigenvalues --- 0.01808 0.01836 0.01869 0.01975 0.02153 Eigenvalues --- 0.02286 0.02950 0.03633 0.04857 0.05079 Eigenvalues --- 0.05603 0.06367 0.07941 0.08370 0.08639 Eigenvalues --- 0.10409 0.11093 0.13168 0.15426 0.15769 Eigenvalues --- 0.15940 0.15986 0.15992 0.15997 0.16077 Eigenvalues --- 0.16224 0.20304 0.21907 0.23026 0.25875 Eigenvalues --- 0.28242 0.29868 0.30472 0.31161 0.31517 Eigenvalues --- 0.31776 0.31920 0.32227 0.34606 0.34923 Eigenvalues --- 0.34929 0.34955 0.35036 0.35071 0.35090 Eigenvalues --- 0.35190 0.35808 0.36853 0.39510 0.43075 Eigenvalues --- 0.48390 0.49997 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50009 0.53619 0.63398 0.74745 Eigenvalues --- 0.91542 RFO step: Lambda=-1.53739571D-02 EMin= 1.09584523D-02 Quartic linear search produced a step of 0.54802. Iteration 1 RMS(Cart)= 0.04811742 RMS(Int)= 0.01035538 Iteration 2 RMS(Cart)= 0.02427866 RMS(Int)= 0.00369062 Iteration 3 RMS(Cart)= 0.00190003 RMS(Int)= 0.00362054 Iteration 4 RMS(Cart)= 0.00005340 RMS(Int)= 0.00362051 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00362051 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00362051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.53034 0.00067 0.00846 0.02224 0.02895 -1.50139 Y4 -3.16610 0.00117 0.01684 0.00720 0.02124 -3.14486 Z4 -2.23761 0.00065 0.00859 0.00732 0.01340 -2.22421 X8 -1.16658 0.00550 0.01339 -0.01963 -0.01444 -1.18102 Y8 -3.80057 0.00064 -0.00465 -0.00297 -0.01126 -3.81182 Z8 2.11661 -0.00047 -0.01187 -0.02105 -0.03398 2.08263 X15 -6.28529 -0.00566 0.01006 -0.02307 -0.00431 -6.28960 Y15 -6.85664 0.00539 -0.02909 0.01584 -0.00530 -6.86194 Z15 -0.96789 0.01053 0.00243 0.03115 0.03514 -0.93275 X17 -7.64496 -0.00051 -0.03192 0.02046 -0.01020 -7.65516 Y17 -5.59658 -0.00720 0.01690 -0.02007 -0.00469 -5.60127 Z17 0.84305 -0.01070 0.00085 -0.01743 -0.01455 0.82849 R1 2.06860 -0.00170 0.00166 -0.00505 -0.00339 2.06521 R2 2.03760 0.00142 -0.00458 0.00844 0.00387 2.04147 R3 2.85368 0.00071 -0.00370 -0.00210 -0.00543 2.84825 R4 2.82643 -0.00304 -0.00505 -0.03113 -0.03378 2.79266 R5 2.03724 -0.00024 0.00644 -0.00093 0.00551 2.04275 R6 2.58900 0.01467 0.01687 0.00129 0.01836 2.60736 R7 2.48771 0.00468 0.02368 0.00469 0.04072 2.52842 R8 2.03237 -0.00067 0.00387 -0.00128 0.00259 2.03496 R9 2.72111 -0.00364 0.00939 -0.01313 -0.00465 2.71646 R10 2.02844 0.00004 0.00272 0.00203 0.00475 2.03318 R11 2.56749 -0.01190 -0.01142 -0.02741 -0.03925 2.52824 R12 2.03007 -0.00124 -0.00467 -0.00328 -0.00794 2.02213 R13 3.30319 -0.02079 -0.02747 -0.16766 -0.18333 3.11986 R14 2.04063 -0.00124 -0.00044 -0.00740 -0.00785 2.03279 R15 2.77342 -0.00748 -0.00677 -0.01634 -0.02102 2.75240 R16 2.71662 -0.00619 0.01413 -0.02680 -0.01114 2.70548 R17 2.03312 -0.00076 0.00092 -0.00220 -0.00128 2.03185 R18 2.03196 -0.00077 0.00008 -0.00174 -0.00167 2.03029 R19 2.74323 -0.00916 -0.00120 -0.02189 -0.02559 2.71764 R20 2.03511 -0.00175 -0.00278 -0.00291 -0.00569 2.02942 R21 2.58352 -0.00354 -0.00341 -0.00252 -0.00751 2.57601 R22 2.03222 0.00011 -0.00157 0.00156 -0.00001 2.03221 A1 1.88039 -0.00010 0.00033 0.00156 0.00259 1.88298 A2 1.87779 0.00216 0.01452 0.02131 0.03535 1.91314 A3 1.89088 0.00064 0.01245 0.02524 0.03523 1.92611 A4 2.01426 -0.00137 -0.00428 -0.00542 -0.01138 2.00289 A5 2.01254 -0.00161 -0.01407 -0.03501 -0.04782 1.96472 A6 1.78074 0.00066 -0.00561 -0.00235 -0.00838 1.77236 A7 2.10274 0.00242 -0.01307 -0.00213 -0.01441 2.08833 A8 1.88266 -0.00549 -0.00630 -0.00445 -0.01174 1.87092 A9 1.86386 -0.00273 -0.04877 -0.04686 -0.08535 1.77850 A10 2.12459 0.00343 0.00956 0.00707 0.01447 2.13906 A11 1.68673 0.00199 0.01615 0.02988 0.03528 1.72201 A12 1.72288 0.00006 0.05177 0.01340 0.06484 1.78772 A13 2.17865 0.00173 -0.00095 0.01015 0.00813 2.18678 A14 1.91597 -0.00173 0.00462 -0.00367 0.00184 1.91781 A15 2.17652 0.00021 -0.00597 -0.00032 -0.00644 2.17008 A16 2.16105 -0.00173 -0.00735 0.00051 -0.00799 2.15306 A17 1.92576 0.00402 0.02078 0.01009 0.03125 1.95701 A18 2.19587 -0.00229 -0.01182 -0.00995 -0.02289 2.17298 A19 1.88924 0.00263 -0.01718 0.00304 -0.01478 1.87446 A20 2.18228 -0.00101 0.01808 0.00387 0.02181 2.20409 A21 2.21161 -0.00160 -0.00083 -0.00652 -0.00740 2.20421 A22 1.76259 -0.00080 -0.00963 -0.03807 -0.05002 1.71256 A23 1.51094 0.00350 -0.01024 0.01443 0.01728 1.52822 A24 1.98756 -0.00265 -0.04399 -0.06683 -0.11403 1.87353 A25 2.11028 0.00099 0.00963 0.01625 0.01728 2.12756 A26 2.14531 0.00025 0.03209 0.03614 0.06136 2.20666 A27 1.84108 -0.00080 0.00004 0.00908 0.00577 1.84686 A28 2.54030 0.02198 0.05945 0.19709 0.26099 2.80129 A29 2.18340 -0.00210 -0.00224 -0.00868 -0.01152 2.17188 A30 1.90037 0.00247 -0.00421 -0.00136 -0.00526 1.89512 A31 2.19773 -0.00046 0.00764 0.01110 0.01818 2.21591 A32 2.21257 -0.00158 0.00169 -0.00766 -0.00654 2.20603 A33 1.87635 0.00321 -0.00315 0.01427 0.01170 1.88805 A34 2.19322 -0.00155 0.00089 -0.00604 -0.00567 2.18754 A35 2.18680 0.00146 0.00143 0.00915 0.00856 2.19536 A36 1.90160 -0.00389 0.00688 -0.01820 -0.00891 1.89269 A37 2.19405 0.00245 -0.00763 0.01066 0.00093 2.19498 A38 1.90471 -0.00103 0.00126 -0.00340 -0.00291 1.90180 A39 2.18449 0.00029 0.00090 0.00260 0.00383 2.18832 A40 2.19394 0.00074 -0.00217 0.00088 -0.00094 2.19299 D1 -0.78354 0.00057 0.01697 0.03154 0.05021 -0.73333 D2 1.76797 0.00204 0.00529 0.03476 0.03868 1.80665 D3 -2.67773 -0.00123 0.04104 0.02852 0.07193 -2.60580 D4 1.31598 0.00115 0.02527 0.04571 0.07233 1.38831 D5 -2.41570 0.00261 0.01359 0.04893 0.06080 -2.35490 D6 -0.57821 -0.00065 0.04934 0.04270 0.09405 -0.48416 D7 -2.77135 -0.00124 0.00024 -0.00349 0.00073 -2.77062 D8 -0.21984 0.00023 -0.01144 -0.00026 -0.01081 -0.23065 D9 1.61765 -0.00303 0.02431 -0.00650 0.02245 1.64009 D10 1.26564 -0.00082 0.01517 0.01244 0.02785 1.29348 D11 -1.84361 -0.00059 -0.01299 -0.00823 -0.02147 -1.86507 D12 -0.84246 -0.00008 0.01462 0.01492 0.03111 -0.81134 D13 2.33148 0.00015 -0.01354 -0.00575 -0.01820 2.31328 D14 -3.03944 0.00214 0.03346 0.04467 0.07756 -2.96189 D15 0.13450 0.00237 0.00529 0.02400 0.02824 0.16274 D16 -3.07041 -0.00026 -0.00036 0.01853 0.02069 -3.04972 D17 0.23112 -0.00163 0.01689 -0.02183 -0.00401 0.22710 D18 -0.52781 0.00076 -0.02103 0.01797 -0.00344 -0.53125 D19 2.77371 -0.00061 -0.00378 -0.02238 -0.02814 2.74557 D20 1.27749 0.00426 0.03332 0.06543 0.09174 1.36923 D21 -1.70418 0.00289 0.05057 0.02508 0.06704 -1.63714 D22 0.78844 0.00168 0.03888 0.01104 0.05473 0.84316 D23 -1.38706 -0.00092 0.06397 0.01643 0.08476 -1.30230 D24 2.73877 -0.00502 0.04142 -0.00197 0.03900 2.77776 D25 -0.14543 0.00215 -0.01375 0.03624 0.02044 -0.12499 D26 3.00688 0.00046 -0.01874 -0.00126 -0.02026 2.98662 D27 -3.12733 0.00061 0.00302 -0.00522 -0.00559 -3.13292 D28 0.02498 -0.00108 -0.00197 -0.04273 -0.04629 -0.02132 D29 -0.00509 -0.00228 0.00483 -0.03672 -0.03013 -0.03522 D30 3.12557 -0.00056 0.01019 0.00168 0.01081 3.13637 D31 -3.11353 -0.00206 -0.02435 -0.05814 -0.08047 3.08918 D32 0.01712 -0.00034 -0.01899 -0.01975 -0.03953 -0.02242 D33 2.43906 -0.00202 -0.03123 -0.06986 -0.09917 2.33989 D34 -1.73513 -0.00038 -0.02407 -0.05229 -0.08089 -1.81602 D35 0.10490 0.00013 -0.03295 -0.03997 -0.07413 0.03077 D36 -1.12012 -0.00298 -0.04441 -0.09204 -0.13739 -1.25751 D37 1.96206 -0.00459 -0.02743 -0.07281 -0.10220 1.85986 D38 0.63846 -0.00177 -0.06096 -0.12696 -0.18466 0.45381 D39 -2.56254 -0.00338 -0.04398 -0.10773 -0.14947 -2.71200 D40 -3.10703 -0.00115 0.00429 -0.02709 -0.02396 -3.13098 D41 -0.02484 -0.00276 0.02127 -0.00786 0.01123 -0.01361 D42 1.51135 -0.00094 0.03131 0.03525 0.05668 1.56804 D43 -1.59106 -0.00151 0.01779 -0.00799 -0.00061 -1.59167 D44 -0.62384 0.00280 0.06076 0.12906 0.19366 -0.43018 D45 2.55693 0.00224 0.04724 0.08582 0.13637 2.69330 D46 3.13695 0.00186 0.00554 0.03562 0.04403 -3.10220 D47 0.03453 0.00129 -0.00798 -0.00762 -0.01326 0.02128 D48 -3.08787 0.00138 -0.00133 0.00616 0.00519 -3.08268 D49 0.00648 0.00296 -0.02495 0.01877 -0.00526 0.00123 D50 -0.00630 -0.00032 0.01518 0.02474 0.04022 0.03392 D51 3.08806 0.00126 -0.00843 0.03735 0.02976 3.11782 D52 0.01559 -0.00210 0.02011 -0.02386 -0.00314 0.01246 D53 -3.13612 -0.00127 0.01091 -0.01496 -0.00508 -3.14120 D54 3.11062 -0.00054 -0.00317 -0.01149 -0.01349 3.09713 D55 -0.04110 0.00029 -0.01236 -0.00260 -0.01543 -0.05653 D56 -0.03161 0.00044 -0.00647 0.01936 0.01056 -0.02105 D57 3.12017 -0.00040 0.00281 0.01040 0.01248 3.13265 D58 -3.13383 -0.00010 -0.02048 -0.02406 -0.04692 3.10243 D59 0.01796 -0.00094 -0.01121 -0.03303 -0.04501 -0.02705 Item Value Threshold Converged? Maximum Force 0.021975 0.000450 NO RMS Force 0.004145 0.000300 NO Maximum Displacement 0.283002 0.001800 NO RMS Displacement 0.065250 0.001200 NO Predicted change in Energy=-1.007494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227287 -1.071374 0.139438 2 1 0 -0.787416 -0.077838 0.256676 3 1 0 -2.296313 -0.977729 0.263786 4 6 0 -0.794503 -1.664188 -1.176999 5 1 0 -0.773176 -1.043534 -2.061786 6 6 0 0.182414 -2.598908 -0.901940 7 1 0 0.750787 -3.140217 -1.639198 8 6 0 -0.624969 -2.017130 1.102081 9 1 0 -0.850219 -2.014242 2.154149 10 6 0 0.207771 -2.879231 0.507723 11 1 0 0.766601 -3.654363 0.989298 12 6 0 -3.406186 -2.900951 -1.751411 13 1 0 -1.844981 -2.430099 -1.493345 14 1 0 -3.263513 -3.386746 -2.700509 15 6 0 -3.328312 -3.631180 -0.493590 16 1 0 -2.763633 -4.534666 -0.348953 17 6 0 -4.050938 -2.964062 0.438420 18 1 0 -4.146078 -3.222995 1.476783 19 6 0 -4.242006 -1.767546 -1.493532 20 1 0 -4.540617 -1.030348 -2.215116 21 6 0 -4.613622 -1.795185 -0.182292 22 1 0 -5.236510 -1.068526 0.308081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092861 0.000000 3 H 1.080300 1.756879 0.000000 4 C 1.507228 2.138218 2.191465 0.000000 5 H 2.247751 2.511581 2.780749 1.080979 0.000000 6 C 2.324884 2.939176 3.182959 1.379756 2.162772 7 H 3.369931 3.916449 4.193152 2.186370 2.626237 8 C 1.477810 2.121780 2.139272 2.312469 3.313595 9 H 2.256155 2.711827 2.595961 3.349953 4.326929 10 C 2.337386 2.983492 3.153673 2.306333 3.306724 11 H 3.371896 3.967775 4.131849 3.330268 4.300751 12 C 3.416177 4.342849 2.998603 2.946255 3.237140 13 H 2.212162 3.116753 2.323917 1.337983 1.842404 14 H 4.191952 5.081817 3.940289 3.374062 3.478560 15 C 3.371593 4.432301 2.946090 3.279679 3.960287 16 H 3.820115 4.912793 3.639456 3.578097 4.368492 17 C 3.412428 4.360493 2.656074 3.860520 4.547877 18 H 3.864881 4.760387 3.151859 4.550329 5.352382 19 C 3.498539 4.225226 2.738193 3.463546 3.588856 20 H 4.064943 4.593860 3.344342 3.938630 3.770583 21 C 3.477740 4.216850 2.497427 3.948704 4.341256 22 H 4.012769 4.558349 2.941932 4.721408 5.053538 6 7 8 9 10 6 C 0.000000 7 H 1.076853 0.000000 8 C 2.237506 3.266288 0.000000 9 H 3.278391 4.268550 1.075915 0.000000 10 C 1.437489 2.229854 1.337885 2.139689 0.000000 11 H 2.243221 2.678355 2.151678 2.580888 1.070063 12 C 3.700119 4.165365 4.081510 4.751065 4.262024 13 H 2.118628 2.695097 2.897448 3.803511 2.901686 14 H 3.966100 4.159538 4.826742 5.592445 4.753959 15 C 3.682056 4.265268 3.529785 3.970636 3.751258 16 H 3.568213 3.995043 3.607959 4.034750 3.507648 17 C 4.455465 5.234891 3.615852 3.753729 4.260117 18 H 4.978318 5.804780 3.740684 3.575275 4.473617 19 C 4.540554 5.180098 4.458974 4.987048 5.004136 20 H 5.147022 5.725573 5.225880 5.803236 5.777491 21 C 4.915875 5.719140 4.196215 4.435103 4.989700 22 H 5.759423 6.628086 4.774578 4.851998 5.740967 11 12 13 14 15 11 H 0.000000 12 C 5.048888 0.000000 13 H 3.805614 1.650958 0.000000 14 H 5.470658 1.075704 2.093955 0.000000 15 C 4.355204 1.456507 2.154618 2.221359 0.000000 16 H 3.876648 2.246951 2.565689 2.664097 1.075207 17 C 4.897822 2.283647 2.980449 3.263674 1.354945 18 H 4.955616 3.327520 3.839973 4.272646 2.172033 19 C 5.900056 1.431678 2.486907 2.244114 2.303877 20 H 6.732034 2.236316 3.121972 2.723823 3.346291 21 C 5.811709 2.267764 3.128474 3.270669 2.262698 22 H 6.571754 3.308983 4.074492 4.280008 3.294099 16 17 18 19 20 16 H 0.000000 17 C 2.178051 0.000000 18 H 2.639119 1.074382 0.000000 19 C 3.339551 2.280481 3.309125 0.000000 20 H 4.349768 3.319682 4.312016 1.073924 0.000000 21 C 3.309832 1.438113 2.238251 1.363163 2.173173 22 H 4.308241 2.239559 2.682656 2.173356 2.617679 21 22 21 C 0.000000 22 H 1.075401 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.058370 0.294265 1.223520 2 1 0 -1.540635 0.285988 2.204181 3 1 0 -0.031455 0.600040 1.361346 4 6 0 -1.233715 -1.048686 0.562101 5 1 0 -1.115905 -1.951377 1.145011 6 6 0 -2.216429 -0.906361 -0.395889 7 1 0 -2.629268 -1.706008 -0.987276 8 6 0 -1.794073 1.179058 0.296264 9 1 0 -1.758967 2.253044 0.350259 10 6 0 -2.483015 0.488410 -0.619323 11 1 0 -3.095643 0.899849 -1.394202 12 6 0 1.473120 -1.096987 -0.600279 13 1 0 -0.122078 -1.139496 -0.176961 14 1 0 1.514988 -2.032721 -1.129228 15 6 0 1.194800 0.160192 -1.281053 16 1 0 0.639831 0.245257 -2.198028 17 6 0 1.721239 1.172595 -0.550452 18 1 0 1.638358 2.222432 -0.763220 19 6 0 2.216851 -0.749301 0.572615 20 1 0 2.617111 -1.440712 1.290289 21 6 0 2.350909 0.606681 0.612056 22 1 0 2.855754 1.164506 1.380464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270327 0.9391624 0.8953404 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.1474055386 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.42D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.016401 0.004500 0.001433 Ang= -1.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.496269542 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0003 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 -0.000458281 0.001815475 0.002394196 2 1 -0.001062706 -0.001564420 0.000223448 3 1 -0.001910305 0.000467983 -0.000572911 4 6 0.015106149 0.013846266 -0.010401042 5 1 0.000050102 -0.004577054 -0.000201950 6 6 -0.001128210 -0.009304299 -0.001988971 7 1 0.000455538 0.002879039 0.000497602 8 6 0.001107632 0.000262709 0.018925155 9 1 -0.000131100 0.000923098 -0.000989342 10 6 0.000871710 0.001960298 -0.006895624 11 1 0.001755390 -0.001586546 -0.000644602 12 6 0.033373082 0.000716516 0.009314681 13 1 -0.033456148 -0.006206635 -0.004825516 14 1 -0.001270148 0.002854986 -0.002633099 15 6 -0.003786196 -0.005282772 -0.002959471 16 1 -0.001760079 -0.000394361 -0.000010838 17 6 -0.001807050 0.003276538 0.004783906 18 1 -0.000022275 -0.000014039 0.000271853 19 6 -0.004009488 0.001649770 -0.003278053 20 1 0.000422924 -0.000396287 -0.000966128 21 6 -0.003011898 -0.001486075 -0.000494933 22 1 0.000671356 0.000159811 0.000451639 ------------------------------------------------------------------- Cartesian Forces: Max 0.033456148 RMS 0.007405217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022695201 RMS 0.003044299 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.15D-02 DEPred=-1.01D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 4.0363D+00 1.9119D+00 Trust test= 1.14D+00 RLast= 6.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.01196 0.01283 0.01406 0.01525 Eigenvalues --- 0.01740 0.01819 0.01859 0.01974 0.02126 Eigenvalues --- 0.02270 0.02801 0.03567 0.04676 0.05335 Eigenvalues --- 0.05691 0.06171 0.07753 0.08024 0.08631 Eigenvalues --- 0.10031 0.11081 0.12718 0.15643 0.15896 Eigenvalues --- 0.15971 0.15994 0.15998 0.16035 0.16115 Eigenvalues --- 0.16136 0.20051 0.22160 0.22631 0.25839 Eigenvalues --- 0.28096 0.29423 0.30675 0.31457 0.31702 Eigenvalues --- 0.31889 0.32242 0.32410 0.33854 0.34924 Eigenvalues --- 0.34933 0.34962 0.35034 0.35082 0.35091 Eigenvalues --- 0.35196 0.35408 0.36922 0.39332 0.43017 Eigenvalues --- 0.49331 0.49999 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50015 0.58935 0.67110 0.72092 Eigenvalues --- 0.91586 RFO step: Lambda=-8.14260833D-03 EMin= 1.10392178D-02 Quartic linear search produced a step of 0.48012. Iteration 1 RMS(Cart)= 0.04248841 RMS(Int)= 0.01317543 Iteration 2 RMS(Cart)= 0.01764520 RMS(Int)= 0.00466973 Iteration 3 RMS(Cart)= 0.00671459 RMS(Int)= 0.00371750 Iteration 4 RMS(Cart)= 0.00020186 RMS(Int)= 0.00371628 Iteration 5 RMS(Cart)= 0.00001062 RMS(Int)= 0.00371628 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00371628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.50139 -0.00009 0.01390 0.01310 0.02272 -1.47867 Y4 -3.14486 0.00198 0.01020 0.01652 0.02167 -3.12319 Z4 -2.22421 -0.00529 0.00643 -0.01363 -0.00864 -2.23285 X8 -1.18102 0.00394 -0.00693 -0.00025 -0.01499 -1.19602 Y8 -3.81182 -0.00094 -0.00540 -0.00882 -0.01696 -3.82879 Z8 2.08263 0.00510 -0.01632 0.00386 -0.01293 2.06970 X15 -6.28960 0.00316 -0.00207 0.01085 0.01848 -6.27112 Y15 -6.86194 -0.00237 -0.00254 -0.01980 -0.01363 -6.87556 Z15 -0.93275 -0.00064 0.01687 0.00108 0.01695 -0.91580 X17 -7.65516 -0.00701 -0.00490 -0.02371 -0.02620 -7.68136 Y17 -5.60127 0.00133 -0.00225 0.01210 0.00892 -5.59235 Z17 0.82849 0.00082 -0.00699 0.00869 0.00462 0.83312 R1 2.06521 -0.00183 -0.00163 -0.00712 -0.00875 2.05646 R2 2.04147 0.00186 0.00186 0.00761 0.00947 2.05094 R3 2.84825 0.00677 -0.00261 0.01750 0.01501 2.86326 R4 2.79266 0.00410 -0.01622 0.00468 -0.00962 2.78303 R5 2.04275 -0.00246 0.00265 -0.00700 -0.00436 2.03840 R6 2.60736 0.00058 0.00882 -0.00866 0.00071 2.60807 R7 2.52842 0.01095 0.01955 0.03069 0.06468 2.59310 R8 2.03496 -0.00155 0.00124 -0.00464 -0.00340 2.03156 R9 2.71646 -0.00032 -0.00223 -0.00235 -0.00553 2.71093 R10 2.03318 -0.00094 0.00228 -0.00214 0.00014 2.03333 R11 2.52824 0.00779 -0.01884 0.01645 -0.00329 2.52495 R12 2.02213 0.00178 -0.00381 0.00533 0.00152 2.02364 R13 3.11986 -0.02270 -0.08802 -0.14775 -0.22147 2.89839 R14 2.03279 0.00087 -0.00377 0.00131 -0.00245 2.03033 R15 2.75240 0.00044 -0.01009 0.00221 -0.00414 2.74826 R16 2.70548 0.00270 -0.00535 0.01187 0.00749 2.71296 R17 2.03185 -0.00059 -0.00061 -0.00211 -0.00272 2.02913 R18 2.03029 0.00027 -0.00080 0.00122 0.00042 2.03071 R19 2.71764 0.00102 -0.01229 0.00558 -0.00840 2.70924 R20 2.02942 0.00026 -0.00273 0.00082 -0.00191 2.02751 R21 2.57601 0.00239 -0.00361 0.00799 0.00317 2.57918 R22 2.03221 -0.00007 0.00000 -0.00042 -0.00042 2.03179 A1 1.88298 0.00007 0.00124 -0.00452 -0.00295 1.88003 A2 1.91314 -0.00037 0.01697 -0.00252 0.01413 1.92726 A3 1.92611 -0.00077 0.01691 -0.00172 0.01327 1.93937 A4 2.00289 -0.00056 -0.00546 0.00140 -0.00464 1.99825 A5 1.96472 0.00018 -0.02296 0.00591 -0.01561 1.94911 A6 1.77236 0.00143 -0.00402 0.00161 -0.00285 1.76951 A7 2.08833 0.00254 -0.00692 0.02100 0.01438 2.10271 A8 1.87092 0.00020 -0.00564 0.01233 0.00544 1.87636 A9 1.77850 -0.00097 -0.04098 -0.05012 -0.08153 1.69697 A10 2.13906 -0.00170 0.00695 -0.01302 -0.00711 2.13195 A11 1.72201 -0.00027 0.01694 -0.00140 0.00806 1.73007 A12 1.78772 -0.00043 0.03113 0.01702 0.04856 1.83628 A13 2.18678 -0.00070 0.00390 0.00055 0.00295 2.18973 A14 1.91781 -0.00013 0.00088 -0.00674 -0.00496 1.91285 A15 2.17008 0.00101 -0.00309 0.01197 0.00787 2.17795 A16 2.15306 0.00157 -0.00384 0.00165 -0.00293 2.15012 A17 1.95701 -0.00500 0.01500 -0.01266 0.00267 1.95969 A18 2.17298 0.00343 -0.01099 0.01084 -0.00086 2.17212 A19 1.87446 0.00387 -0.00710 0.01672 0.00899 1.88344 A20 2.20409 -0.00363 0.01047 -0.01726 -0.00672 2.19738 A21 2.20421 -0.00026 -0.00355 0.00070 -0.00269 2.20151 A22 1.71256 -0.00033 -0.02402 -0.00997 -0.04048 1.67208 A23 1.52822 0.00391 0.00830 0.04344 0.06818 1.59640 A24 1.87353 -0.00002 -0.05475 -0.00756 -0.06633 1.80720 A25 2.12756 0.00222 0.00830 0.01642 0.02188 2.14943 A26 2.20666 -0.00326 0.02946 -0.02103 0.00383 2.21049 A27 1.84686 -0.00006 0.00277 -0.00217 -0.00186 1.84499 A28 2.80129 0.00910 0.12531 0.12512 0.25000 3.05130 A29 2.17188 0.00038 -0.00553 -0.00143 -0.00623 2.16565 A30 1.89512 0.00021 -0.00252 0.00267 -0.00171 1.89340 A31 2.21591 -0.00063 0.00873 -0.00188 0.00762 2.22352 A32 2.20603 0.00087 -0.00314 0.00661 0.00287 2.20890 A33 1.88805 -0.00163 0.00562 -0.01036 -0.00412 1.88393 A34 2.18754 0.00086 -0.00272 0.00586 0.00256 2.19010 A35 2.19536 -0.00140 0.00411 -0.00765 -0.00476 2.19060 A36 1.89269 0.00060 -0.00428 0.00383 0.00137 1.89406 A37 2.19498 0.00080 0.00045 0.00415 0.00319 2.19817 A38 1.90180 0.00083 -0.00140 0.00533 0.00343 1.90523 A39 2.18832 -0.00078 0.00184 -0.00365 -0.00166 2.18666 A40 2.19299 -0.00004 -0.00045 -0.00142 -0.00173 2.19126 D1 -0.73333 -0.00007 0.02411 0.01347 0.03854 -0.69479 D2 1.80665 0.00068 0.01857 0.03697 0.05405 1.86070 D3 -2.60580 -0.00011 0.03453 0.03998 0.07703 -2.52876 D4 1.38831 -0.00065 0.03473 0.00663 0.04216 1.43047 D5 -2.35490 0.00009 0.02919 0.03013 0.05767 -2.29723 D6 -0.48416 -0.00069 0.04515 0.03315 0.08065 -0.40350 D7 -2.77062 0.00023 0.00035 0.01565 0.01896 -2.75166 D8 -0.23065 0.00098 -0.00519 0.03915 0.03448 -0.19617 D9 1.64009 0.00020 0.01078 0.04217 0.05746 1.69755 D10 1.29348 -0.00054 0.01337 -0.01864 -0.00498 1.28850 D11 -1.86507 -0.00068 -0.01031 -0.02931 -0.03970 -1.90478 D12 -0.81134 -0.00022 0.01494 -0.01566 0.00016 -0.81118 D13 2.31328 -0.00036 -0.00874 -0.02632 -0.03456 2.27872 D14 -2.96189 -0.00054 0.03724 -0.02140 0.01529 -2.94660 D15 0.16274 -0.00068 0.01356 -0.03207 -0.01944 0.14330 D16 -3.04972 -0.00018 0.00993 0.00811 0.02049 -3.02923 D17 0.22710 -0.00174 -0.00193 -0.03849 -0.03946 0.18765 D18 -0.53125 0.00242 -0.00165 0.04728 0.04554 -0.48571 D19 2.74557 0.00086 -0.01351 0.00068 -0.01440 2.73117 D20 1.36923 0.00099 0.04405 0.05240 0.08954 1.45876 D21 -1.63714 -0.00058 0.03219 0.00580 0.02959 -1.60754 D22 0.84316 0.00116 0.02628 0.00024 0.03024 0.87340 D23 -1.30230 -0.00116 0.04070 -0.00580 0.03663 -1.26567 D24 2.77776 0.00094 0.01872 0.00286 0.02266 2.80043 D25 -0.12499 0.00127 0.00981 0.01903 0.02708 -0.09791 D26 2.98662 0.00087 -0.00973 0.02452 0.01485 3.00146 D27 -3.13292 -0.00011 -0.00268 -0.02598 -0.03192 3.11835 D28 -0.02132 -0.00052 -0.02223 -0.02048 -0.04415 -0.06547 D29 -0.03522 -0.00046 -0.01447 0.00943 -0.00343 -0.03864 D30 3.13637 0.00002 0.00519 0.00434 0.00893 -3.13789 D31 3.08918 -0.00063 -0.03863 -0.00149 -0.03869 3.05049 D32 -0.02242 -0.00015 -0.01898 -0.00658 -0.02634 -0.04875 D33 2.33989 -0.00221 -0.04761 -0.02541 -0.07001 2.26988 D34 -1.81602 0.00058 -0.03884 -0.00304 -0.04115 -1.85717 D35 0.03077 0.00174 -0.03559 0.00792 -0.02837 0.00240 D36 -1.25751 -0.00081 -0.06596 -0.03433 -0.10121 -1.35872 D37 1.85986 -0.00229 -0.04907 -0.06153 -0.11219 1.74768 D38 0.45381 0.00134 -0.08866 -0.01830 -0.10376 0.35005 D39 -2.71200 -0.00014 -0.07176 -0.04550 -0.11473 -2.82674 D40 -3.13098 -0.00190 -0.01150 -0.03868 -0.05181 3.10039 D41 -0.01361 -0.00338 0.00539 -0.06588 -0.06279 -0.07640 D42 1.56804 -0.00245 0.02721 -0.02029 -0.00363 1.56441 D43 -1.59167 -0.00188 -0.00029 -0.00082 -0.01259 -1.60426 D44 -0.43018 0.00025 0.09298 0.01534 0.10977 -0.32040 D45 2.69330 0.00082 0.06547 0.03481 0.10081 2.79411 D46 -3.10220 0.00179 0.02114 0.02406 0.04949 -3.05272 D47 0.02128 0.00235 -0.00636 0.04353 0.04052 0.06180 D48 -3.08268 0.00125 0.00249 0.02332 0.02643 -3.05625 D49 0.00123 0.00309 -0.00253 0.06230 0.06064 0.06187 D50 0.03392 -0.00026 0.01931 -0.00474 0.01474 0.04865 D51 3.11782 0.00158 0.01429 0.03423 0.04895 -3.11641 D52 0.01246 -0.00163 -0.00151 -0.03536 -0.03558 -0.02313 D53 -3.14120 -0.00111 -0.00244 -0.01242 -0.01582 3.12616 D54 3.09713 0.00019 -0.00648 0.00313 -0.00182 3.09531 D55 -0.05653 0.00071 -0.00741 0.02608 0.01794 -0.03859 D56 -0.02105 -0.00056 0.00507 -0.00719 -0.00480 -0.02585 D57 3.13265 -0.00108 0.00599 -0.03019 -0.02463 3.10802 D58 3.10243 -0.00002 -0.02253 0.01212 -0.01392 3.08851 D59 -0.02705 -0.00054 -0.02161 -0.01089 -0.03375 -0.06080 Item Value Threshold Converged? Maximum Force 0.022695 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.331728 0.001800 NO RMS Displacement 0.061956 0.001200 NO Predicted change in Energy=-5.973518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196706 -1.051396 0.146046 2 1 0 -0.744120 -0.070353 0.276307 3 1 0 -2.268618 -0.940365 0.274794 4 6 0 -0.782480 -1.652722 -1.181572 5 1 0 -0.714787 -1.036172 -2.064080 6 6 0 0.124939 -2.658337 -0.916812 7 1 0 0.677554 -3.210194 -1.655601 8 6 0 -0.632904 -2.026106 1.095236 9 1 0 -0.870568 -2.031684 2.144637 10 6 0 0.147165 -2.927742 0.492051 11 1 0 0.664228 -3.735234 0.968869 12 6 0 -3.347002 -2.895651 -1.734645 13 1 0 -1.963127 -2.296101 -1.455608 14 1 0 -3.087970 -3.330342 -2.682428 15 6 0 -3.318536 -3.638390 -0.484619 16 1 0 -2.764696 -4.546324 -0.336645 17 6 0 -4.064803 -2.959342 0.440866 18 1 0 -4.179399 -3.210193 1.479478 19 6 0 -4.241370 -1.794834 -1.512461 20 1 0 -4.554318 -1.086431 -2.255005 21 6 0 -4.650266 -1.824363 -0.210645 22 1 0 -5.301455 -1.107586 0.256466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088231 0.000000 3 H 1.085310 1.755282 0.000000 4 C 1.515171 2.151923 2.199331 0.000000 5 H 2.262108 2.532011 2.809608 1.078673 0.000000 6 C 2.336380 2.979338 3.178123 1.380133 2.157030 7 H 3.379230 3.951206 4.190284 2.186807 2.613779 8 C 1.472717 2.123201 2.127797 2.312065 3.311790 9 H 2.249822 2.711727 2.577175 3.348886 4.327656 10 C 2.333749 3.000934 3.135741 2.300201 3.294662 11 H 3.367953 3.986783 4.110307 3.324788 4.287820 12 C 3.400301 4.336039 3.003981 2.903022 3.239559 13 H 2.168407 3.072371 2.219377 1.372210 1.875103 14 H 4.095209 4.987512 3.889536 3.222152 3.358208 15 C 3.404767 4.465144 2.993055 3.295482 4.005714 16 H 3.860842 4.949015 3.690920 3.607771 4.416709 17 C 3.457334 4.404574 2.707421 3.887571 4.603905 18 H 3.915981 4.807011 3.202260 4.587588 5.411719 19 C 3.545889 4.290022 2.795738 3.477587 3.649197 20 H 4.127933 4.685890 3.412571 3.962286 3.844603 21 C 3.556934 4.309484 2.586378 3.991482 4.420912 22 H 4.106618 4.673922 3.037499 4.773496 5.140774 6 7 8 9 10 6 C 0.000000 7 H 1.075053 0.000000 8 C 2.241067 3.269017 0.000000 9 H 3.279665 4.269354 1.075991 0.000000 10 C 1.434562 2.230134 1.336146 2.137696 0.000000 11 H 2.237484 2.676507 2.149335 2.576842 1.070866 12 C 3.574848 4.037603 4.016300 4.682734 4.143477 13 H 2.186672 2.801564 2.889497 3.771653 2.940353 14 H 3.727166 3.904866 4.690322 5.468449 4.550329 15 C 3.606218 4.186082 3.508278 3.935357 3.670148 16 H 3.500154 3.920965 3.598098 4.008477 3.432998 17 C 4.414502 5.191151 3.616222 3.737181 4.212397 18 H 4.957225 5.780892 3.758634 3.574868 4.446791 19 C 4.490556 5.120503 4.458094 4.979234 4.955884 20 H 5.114400 5.678216 5.242575 5.815528 5.748102 21 C 4.898650 5.691581 4.229093 4.458301 4.972582 22 H 5.764301 6.620084 4.831416 4.904274 5.749428 11 12 13 14 15 11 H 0.000000 12 C 4.909568 0.000000 13 H 3.853853 1.533764 0.000000 14 H 5.251181 1.074405 1.959595 0.000000 15 C 4.240803 1.454317 2.140488 2.231237 0.000000 16 H 3.757626 2.240135 2.637819 2.661920 1.073768 17 C 4.821258 2.291756 2.907497 3.293449 1.369140 18 H 4.898685 3.335028 3.789743 4.304313 2.186805 19 C 5.829841 1.435639 2.333430 2.248764 2.303646 20 H 6.681523 2.236440 2.969277 2.714406 3.342741 21 C 5.769448 2.273485 2.998864 3.289142 2.266995 22 H 6.557548 3.313848 3.935505 4.298519 3.299416 16 17 18 19 20 16 H 0.000000 17 C 2.193926 0.000000 18 H 2.661753 1.074604 0.000000 19 C 3.336736 2.280952 3.310405 0.000000 20 H 4.342086 3.318906 4.312458 1.072913 0.000000 21 C 3.313657 1.433670 2.235790 1.364842 2.175582 22 H 4.314145 2.234348 2.678754 2.173751 2.620334 21 22 21 C 0.000000 22 H 1.075178 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.094270 0.267532 1.264754 2 1 0 -1.588614 0.246026 2.233985 3 1 0 -0.064336 0.569465 1.425913 4 6 0 -1.255529 -1.063666 0.559310 5 1 0 -1.185416 -1.987547 1.111637 6 6 0 -2.167969 -0.885180 -0.460672 7 1 0 -2.569009 -1.665192 -1.082354 8 6 0 -1.788079 1.175048 0.335271 9 1 0 -1.736142 2.247186 0.409964 10 6 0 -2.427244 0.514970 -0.634807 11 1 0 -2.997498 0.954123 -1.427720 12 6 0 1.398309 -1.076646 -0.617342 13 1 0 -0.028493 -1.083494 -0.054653 14 1 0 1.319443 -2.020305 -1.124917 15 6 0 1.173096 0.201106 -1.274355 16 1 0 0.626406 0.318243 -2.191082 17 6 0 1.728973 1.188380 -0.505697 18 1 0 1.668174 2.246835 -0.681053 19 6 0 2.210825 -0.785935 0.529987 20 1 0 2.628912 -1.513849 1.198184 21 6 0 2.388151 0.565283 0.604549 22 1 0 2.928996 1.083158 1.376107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5081909 0.9478554 0.9051357 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.6889760005 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.41D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.014611 0.000744 0.004028 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.504160755 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0004 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 -0.003695444 -0.000151653 -0.002729004 2 1 0.000734364 0.000692741 -0.000407880 3 1 0.000696278 0.000960074 -0.001032114 4 6 0.029177764 0.012530754 -0.001111423 5 1 -0.002955583 -0.004002337 -0.001870883 6 6 -0.006609342 0.006305873 -0.006501087 7 1 0.000135483 0.001322272 -0.000258851 8 6 0.001991655 -0.003817277 0.021653038 9 1 0.000932654 0.001495910 -0.000719270 10 6 0.000540265 -0.001662798 -0.001097693 11 1 0.001275020 -0.001345038 -0.000253435 12 6 0.038841012 0.011336329 0.010453849 13 1 -0.042328786 -0.022291375 -0.011620843 14 1 -0.006556901 -0.001266856 -0.003410150 15 6 -0.008473102 0.002746923 0.012134673 16 1 0.000624636 0.000691729 0.001989314 17 6 0.005180506 -0.012702058 -0.009070812 18 1 -0.000343541 -0.000824621 -0.000599616 19 6 -0.010078796 0.003688940 0.002540831 20 1 0.001662690 0.001443381 -0.000512319 21 6 -0.001162801 0.004745950 -0.007779092 22 1 0.000411969 0.000103136 0.000202766 ------------------------------------------------------------------- Cartesian Forces: Max 0.042328786 RMS 0.010022461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026583744 RMS 0.004102329 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.89D-03 DEPred=-5.97D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 4.0363D+00 1.6206D+00 Trust test= 1.32D+00 RLast= 5.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01081 0.01186 0.01323 0.01349 0.01583 Eigenvalues --- 0.01719 0.01819 0.01854 0.01893 0.02032 Eigenvalues --- 0.02202 0.02464 0.03370 0.04033 0.05437 Eigenvalues --- 0.05844 0.06081 0.06552 0.08055 0.08477 Eigenvalues --- 0.10347 0.11094 0.12715 0.15740 0.15943 Eigenvalues --- 0.15987 0.15990 0.15994 0.16011 0.16131 Eigenvalues --- 0.16519 0.19914 0.22227 0.22436 0.25728 Eigenvalues --- 0.27720 0.29371 0.31310 0.31594 0.31737 Eigenvalues --- 0.32025 0.32511 0.32649 0.33352 0.34928 Eigenvalues --- 0.34933 0.34943 0.35018 0.35085 0.35095 Eigenvalues --- 0.35186 0.35339 0.36904 0.39535 0.43101 Eigenvalues --- 0.49238 0.49996 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50033 0.58491 0.66541 0.72527 Eigenvalues --- 1.04178 RFO step: Lambda=-1.22239510D-02 EMin= 1.08099059D-02 Quartic linear search produced a step of 0.86473. Iteration 1 RMS(Cart)= 0.00495132 RMS(Int)= 0.06045769 New curvilinear step failed, DQL= 7.67D+00 SP=-1.59D-02. ITry= 1 IFail=1 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.67D+00 SP=-1.11D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.67D+00 SP=-1.03D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.67D+00 SP=-9.14D-03. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.68D+00 SP=-7.73D-03. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00449420 RMS(Int)= 0.04725226 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.04724120 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.04723018 Iteration 4 RMS(Cart)= 0.00001211 RMS(Int)= 0.04721919 Iteration 5 RMS(Cart)= 0.00001208 RMS(Int)= 0.04720824 Iteration 6 RMS(Cart)= 0.00001204 RMS(Int)= 0.04719732 Iteration 7 RMS(Cart)= 0.00001200 RMS(Int)= 0.04718644 Iteration 8 RMS(Cart)= 0.00001196 RMS(Int)= 0.04717560 Iteration 9 RMS(Cart)= 0.00001193 RMS(Int)= 0.04716479 Iteration 10 RMS(Cart)= 0.00001189 RMS(Int)= 0.04715402 Iteration 11 RMS(Cart)= 0.00001185 RMS(Int)= 0.04714328 Iteration 12 RMS(Cart)= 0.00001182 RMS(Int)= 0.04713258 Iteration 13 RMS(Cart)= 0.00001178 RMS(Int)= 0.04712192 Iteration 14 RMS(Cart)= 0.00001174 RMS(Int)= 0.04711128 Iteration 15 RMS(Cart)= 0.00001171 RMS(Int)= 0.04710069 Iteration 16 RMS(Cart)= 0.00001167 RMS(Int)= 0.04709013 Iteration 17 RMS(Cart)= 0.00001163 RMS(Int)= 0.04707960 Iteration 18 RMS(Cart)= 0.00001160 RMS(Int)= 0.04706910 Iteration 19 RMS(Cart)= 0.00001156 RMS(Int)= 0.04705865 Iteration 20 RMS(Cart)= 0.00001152 RMS(Int)= 0.04704822 Iteration 21 RMS(Cart)= 0.00001149 RMS(Int)= 0.04703783 Iteration 22 RMS(Cart)= 0.00001145 RMS(Int)= 0.04702747 Iteration 23 RMS(Cart)= 0.00001142 RMS(Int)= 0.04701715 Iteration 24 RMS(Cart)= 0.00001138 RMS(Int)= 0.04700686 Iteration 25 RMS(Cart)= 0.00001135 RMS(Int)= 0.04699660 Iteration 26 RMS(Cart)= 0.00001131 RMS(Int)= 0.04698638 Iteration 27 RMS(Cart)= 0.00001128 RMS(Int)= 0.04697619 Iteration 28 RMS(Cart)= 0.00001124 RMS(Int)= 0.04696604 Iteration 29 RMS(Cart)= 0.00001121 RMS(Int)= 0.04695591 Iteration 30 RMS(Cart)= 0.00001117 RMS(Int)= 0.04694582 Iteration 31 RMS(Cart)= 0.00001114 RMS(Int)= 0.04693576 Iteration 32 RMS(Cart)= 0.00001111 RMS(Int)= 0.04692574 Iteration 33 RMS(Cart)= 0.00001107 RMS(Int)= 0.04691574 Iteration 34 RMS(Cart)= 0.00001104 RMS(Int)= 0.04690578 Iteration 35 RMS(Cart)= 0.00001100 RMS(Int)= 0.04689586 Iteration 36 RMS(Cart)= 0.00001097 RMS(Int)= 0.04688596 Iteration 37 RMS(Cart)= 0.00001094 RMS(Int)= 0.04687609 Iteration 38 RMS(Cart)= 0.00001090 RMS(Int)= 0.04686626 Iteration 39 RMS(Cart)= 0.00001087 RMS(Int)= 0.04685646 Iteration 40 RMS(Cart)= 0.00001084 RMS(Int)= 0.04684669 Iteration 41 RMS(Cart)= 0.00001080 RMS(Int)= 0.04683695 Iteration 42 RMS(Cart)= 0.00001077 RMS(Int)= 0.04682725 Iteration 43 RMS(Cart)= 0.00001074 RMS(Int)= 0.04681757 Iteration 44 RMS(Cart)= 0.00001070 RMS(Int)= 0.04680793 Iteration 45 RMS(Cart)= 0.00001067 RMS(Int)= 0.04679832 Iteration 46 RMS(Cart)= 0.00001064 RMS(Int)= 0.04678873 Iteration 47 RMS(Cart)= 0.00001061 RMS(Int)= 0.04677918 Iteration 48 RMS(Cart)= 0.00001057 RMS(Int)= 0.04676966 Iteration 49 RMS(Cart)= 0.00001054 RMS(Int)= 0.04676017 Iteration 50 RMS(Cart)= 0.00001051 RMS(Int)= 0.04675071 Iteration 51 RMS(Cart)= 0.00001048 RMS(Int)= 0.04674128 Iteration 52 RMS(Cart)= 0.00001044 RMS(Int)= 0.04673188 Iteration 53 RMS(Cart)= 0.00001041 RMS(Int)= 0.04672251 Iteration 54 RMS(Cart)= 0.00001038 RMS(Int)= 0.04671317 Iteration 55 RMS(Cart)= 0.00001035 RMS(Int)= 0.04670386 Iteration 56 RMS(Cart)= 0.00001032 RMS(Int)= 0.04669458 Iteration 57 RMS(Cart)= 0.00001029 RMS(Int)= 0.04668533 Iteration 58 RMS(Cart)= 0.00001026 RMS(Int)= 0.04667611 Iteration 59 RMS(Cart)= 0.00001022 RMS(Int)= 0.04666692 Iteration 60 RMS(Cart)= 0.00001019 RMS(Int)= 0.04665776 Iteration 61 RMS(Cart)= 0.00001016 RMS(Int)= 0.04664862 Iteration 62 RMS(Cart)= 0.00001013 RMS(Int)= 0.04663952 Iteration 63 RMS(Cart)= 0.00001010 RMS(Int)= 0.04663045 Iteration 64 RMS(Cart)= 0.00001007 RMS(Int)= 0.04662140 Iteration 65 RMS(Cart)= 0.00001004 RMS(Int)= 0.04661238 Iteration 66 RMS(Cart)= 0.00001001 RMS(Int)= 0.04660339 Iteration 67 RMS(Cart)= 0.00000998 RMS(Int)= 0.04659443 Iteration 68 RMS(Cart)= 0.00000995 RMS(Int)= 0.04658550 Iteration 69 RMS(Cart)= 0.00000992 RMS(Int)= 0.04657660 Iteration 70 RMS(Cart)= 0.00000989 RMS(Int)= 0.04656772 Iteration 71 RMS(Cart)= 0.00000986 RMS(Int)= 0.04655888 Iteration 72 RMS(Cart)= 0.00000983 RMS(Int)= 0.04655006 Iteration 73 RMS(Cart)= 0.00000980 RMS(Int)= 0.04654126 Iteration 74 RMS(Cart)= 0.00000977 RMS(Int)= 0.04653250 Iteration 75 RMS(Cart)= 0.00000974 RMS(Int)= 0.04652377 Iteration 76 RMS(Cart)= 0.00000971 RMS(Int)= 0.04651506 Iteration 77 RMS(Cart)= 0.00000968 RMS(Int)= 0.04650638 Iteration 78 RMS(Cart)= 0.00000965 RMS(Int)= 0.04649772 Iteration 79 RMS(Cart)= 0.00000962 RMS(Int)= 0.04648910 Iteration 80 RMS(Cart)= 0.00000960 RMS(Int)= 0.04648050 Iteration 81 RMS(Cart)= 0.00000957 RMS(Int)= 0.04647193 Iteration 82 RMS(Cart)= 0.00000954 RMS(Int)= 0.04646338 Iteration 83 RMS(Cart)= 0.00000951 RMS(Int)= 0.04645486 Iteration 84 RMS(Cart)= 0.00000948 RMS(Int)= 0.04644637 Iteration 85 RMS(Cart)= 0.00000945 RMS(Int)= 0.04643791 Iteration 86 RMS(Cart)= 0.00000942 RMS(Int)= 0.04642947 Iteration 87 RMS(Cart)= 0.00000940 RMS(Int)= 0.04642106 Iteration 88 RMS(Cart)= 0.00000937 RMS(Int)= 0.04641267 Iteration 89 RMS(Cart)= 0.00000934 RMS(Int)= 0.04640431 Iteration 90 RMS(Cart)= 0.00000931 RMS(Int)= 0.04639598 Iteration 91 RMS(Cart)= 0.00000928 RMS(Int)= 0.04638767 Iteration 92 RMS(Cart)= 0.00000926 RMS(Int)= 0.04637939 Iteration 93 RMS(Cart)= 0.00000923 RMS(Int)= 0.04637114 Iteration 94 RMS(Cart)= 0.00000920 RMS(Int)= 0.04636291 Iteration 95 RMS(Cart)= 0.00000917 RMS(Int)= 0.04635470 Iteration 96 RMS(Cart)= 0.00000915 RMS(Int)= 0.04634653 Iteration 97 RMS(Cart)= 0.00000912 RMS(Int)= 0.04633838 Iteration 98 RMS(Cart)= 0.00000909 RMS(Int)= 0.04633025 Iteration 99 RMS(Cart)= 0.00000906 RMS(Int)= 0.04632215 Iteration100 RMS(Cart)= 0.00000904 RMS(Int)= 0.04631407 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 3.53D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00451364 RMS(Int)= 0.04483974 Iteration 2 RMS(Cart)= 0.00009637 RMS(Int)= 0.04475506 Iteration 3 RMS(Cart)= 0.00009586 RMS(Int)= 0.04467095 Iteration 4 RMS(Cart)= 0.00009536 RMS(Int)= 0.04458740 Iteration 5 RMS(Cart)= 0.00009486 RMS(Int)= 0.04450442 Iteration 6 RMS(Cart)= 0.00009437 RMS(Int)= 0.04442199 Iteration 7 RMS(Cart)= 0.00009388 RMS(Int)= 0.04434011 Iteration 8 RMS(Cart)= 0.00009339 RMS(Int)= 0.04425878 Iteration 9 RMS(Cart)= 0.00009291 RMS(Int)= 0.04417799 Iteration 10 RMS(Cart)= 0.00009243 RMS(Int)= 0.04409773 Iteration 11 RMS(Cart)= 0.00009196 RMS(Int)= 0.04401800 Iteration 12 RMS(Cart)= 0.00009149 RMS(Int)= 0.04393880 Iteration 13 RMS(Cart)= 0.00009103 RMS(Int)= 0.04386011 Iteration 14 RMS(Cart)= 0.00009057 RMS(Int)= 0.04378194 Iteration 15 RMS(Cart)= 0.00009011 RMS(Int)= 0.04370427 Iteration 16 RMS(Cart)= 0.00008966 RMS(Int)= 0.04362711 Iteration 17 RMS(Cart)= 0.00008921 RMS(Int)= 0.04355044 Iteration 18 RMS(Cart)= 0.00008877 RMS(Int)= 0.04347427 Iteration 19 RMS(Cart)= 0.00008832 RMS(Int)= 0.04339859 Iteration 20 RMS(Cart)= 0.00008789 RMS(Int)= 0.04332339 Iteration 21 RMS(Cart)= 0.00008745 RMS(Int)= 0.04324867 Iteration 22 RMS(Cart)= 0.00008702 RMS(Int)= 0.04317443 Iteration 23 RMS(Cart)= 0.00008660 RMS(Int)= 0.04310066 Iteration 24 RMS(Cart)= 0.00008617 RMS(Int)= 0.04302735 Iteration 25 RMS(Cart)= 0.00008575 RMS(Int)= 0.04295450 Iteration 26 RMS(Cart)= 0.00008534 RMS(Int)= 0.04288211 Iteration 27 RMS(Cart)= 0.00008493 RMS(Int)= 0.04281018 Iteration 28 RMS(Cart)= 0.00008452 RMS(Int)= 0.04273869 Iteration 29 RMS(Cart)= 0.00008411 RMS(Int)= 0.04266765 Iteration 30 RMS(Cart)= 0.00008371 RMS(Int)= 0.04259705 Iteration 31 RMS(Cart)= 0.00008331 RMS(Int)= 0.04252688 Iteration 32 RMS(Cart)= 0.00008291 RMS(Int)= 0.04245715 Iteration 33 RMS(Cart)= 0.00008252 RMS(Int)= 0.04238784 Iteration 34 RMS(Cart)= 0.00008213 RMS(Int)= 0.04231896 Iteration 35 RMS(Cart)= 0.00008174 RMS(Int)= 0.04225050 Iteration 36 RMS(Cart)= 0.00008135 RMS(Int)= 0.04218246 Iteration 37 RMS(Cart)= 0.00008097 RMS(Int)= 0.04211483 Iteration 38 RMS(Cart)= 0.00008059 RMS(Int)= 0.04204761 Iteration 39 RMS(Cart)= 0.00008022 RMS(Int)= 0.04198079 Iteration 40 RMS(Cart)= 0.00007984 RMS(Int)= 0.04191438 Iteration 41 RMS(Cart)= 0.00007947 RMS(Int)= 0.04184836 Iteration 42 RMS(Cart)= 0.00007910 RMS(Int)= 0.04178274 Iteration 43 RMS(Cart)= 0.00007874 RMS(Int)= 0.04171752 Iteration 44 RMS(Cart)= 0.00007838 RMS(Int)= 0.04165268 Iteration 45 RMS(Cart)= 0.00007802 RMS(Int)= 0.04158822 Iteration 46 RMS(Cart)= 0.00007766 RMS(Int)= 0.04152415 Iteration 47 RMS(Cart)= 0.00007730 RMS(Int)= 0.04146045 Iteration 48 RMS(Cart)= 0.00007695 RMS(Int)= 0.04139713 Iteration 49 RMS(Cart)= 0.00007660 RMS(Int)= 0.04133418 Iteration 50 RMS(Cart)= 0.00007625 RMS(Int)= 0.04127160 Iteration 51 RMS(Cart)= 0.00007591 RMS(Int)= 0.04120939 Iteration 52 RMS(Cart)= 0.00007557 RMS(Int)= 0.04114753 Iteration 53 RMS(Cart)= 0.00007523 RMS(Int)= 0.04108604 Iteration 54 RMS(Cart)= 0.00007489 RMS(Int)= 0.04102490 Iteration 55 RMS(Cart)= 0.00007455 RMS(Int)= 0.04096411 Iteration 56 RMS(Cart)= 0.00007422 RMS(Int)= 0.04090368 Iteration 57 RMS(Cart)= 0.00007389 RMS(Int)= 0.04084359 Iteration 58 RMS(Cart)= 0.00007356 RMS(Int)= 0.04078385 Iteration 59 RMS(Cart)= 0.00007323 RMS(Int)= 0.04072444 Iteration 60 RMS(Cart)= 0.00007291 RMS(Int)= 0.04066538 Iteration 61 RMS(Cart)= 0.00007259 RMS(Int)= 0.04060665 Iteration 62 RMS(Cart)= 0.00007227 RMS(Int)= 0.04054825 Iteration 63 RMS(Cart)= 0.00007195 RMS(Int)= 0.04049019 Iteration 64 RMS(Cart)= 0.00007163 RMS(Int)= 0.04043245 Iteration 65 RMS(Cart)= 0.00007132 RMS(Int)= 0.04037504 Iteration 66 RMS(Cart)= 0.00007101 RMS(Int)= 0.04031795 Iteration 67 RMS(Cart)= 0.00007070 RMS(Int)= 0.04026117 Iteration 68 RMS(Cart)= 0.00007039 RMS(Int)= 0.04020472 Iteration 69 RMS(Cart)= 0.00007009 RMS(Int)= 0.04014858 Iteration 70 RMS(Cart)= 0.00006978 RMS(Int)= 0.04009275 Iteration 71 RMS(Cart)= 0.00006948 RMS(Int)= 0.04003723 Iteration 72 RMS(Cart)= 0.00006918 RMS(Int)= 0.03998202 Iteration 73 RMS(Cart)= 0.00006888 RMS(Int)= 0.03992711 Iteration 74 RMS(Cart)= 0.00006859 RMS(Int)= 0.03987251 Iteration 75 RMS(Cart)= 0.00006829 RMS(Int)= 0.03981820 Iteration 76 RMS(Cart)= 0.00006800 RMS(Int)= 0.03976419 Iteration 77 RMS(Cart)= 0.00006771 RMS(Int)= 0.03971048 Iteration 78 RMS(Cart)= 0.00006742 RMS(Int)= 0.03965706 Iteration 79 RMS(Cart)= 0.00006713 RMS(Int)= 0.03960392 Iteration 80 RMS(Cart)= 0.00006685 RMS(Int)= 0.03955108 Iteration 81 RMS(Cart)= 0.00006657 RMS(Int)= 0.03949853 Iteration 82 RMS(Cart)= 0.00006628 RMS(Int)= 0.03944625 Iteration 83 RMS(Cart)= 0.00006600 RMS(Int)= 0.03939426 Iteration 84 RMS(Cart)= 0.00006573 RMS(Int)= 0.03934255 Iteration 85 RMS(Cart)= 0.00006545 RMS(Int)= 0.03929111 Iteration 86 RMS(Cart)= 0.00006517 RMS(Int)= 0.03923995 Iteration 87 RMS(Cart)= 0.00006490 RMS(Int)= 0.03918907 Iteration 88 RMS(Cart)= 0.00006463 RMS(Int)= 0.03913845 Iteration 89 RMS(Cart)= 0.00006436 RMS(Int)= 0.03908810 Iteration 90 RMS(Cart)= 0.00006409 RMS(Int)= 0.03903802 Iteration 91 RMS(Cart)= 0.00006382 RMS(Int)= 0.03898821 Iteration 92 RMS(Cart)= 0.00006356 RMS(Int)= 0.03893865 Iteration 93 RMS(Cart)= 0.00006330 RMS(Int)= 0.03888936 Iteration 94 RMS(Cart)= 0.00006303 RMS(Int)= 0.03884033 Iteration 95 RMS(Cart)= 0.00006277 RMS(Int)= 0.03879155 Iteration 96 RMS(Cart)= 0.00006251 RMS(Int)= 0.03874303 Iteration 97 RMS(Cart)= 0.00006226 RMS(Int)= 0.03869476 Iteration 98 RMS(Cart)= 0.00006200 RMS(Int)= 0.03864675 Iteration 99 RMS(Cart)= 0.00006174 RMS(Int)= 0.03859898 Iteration100 RMS(Cart)= 0.00006149 RMS(Int)= 0.03855146 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 7.33D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00457104 RMS(Int)= 0.04253479 Iteration 2 RMS(Cart)= 0.00014036 RMS(Int)= 0.04241591 Iteration 3 RMS(Cart)= 0.00013954 RMS(Int)= 0.04229800 Iteration 4 RMS(Cart)= 0.00013873 RMS(Int)= 0.04218104 Iteration 5 RMS(Cart)= 0.00013793 RMS(Int)= 0.04206502 Iteration 6 RMS(Cart)= 0.00013714 RMS(Int)= 0.04194993 Iteration 7 RMS(Cart)= 0.00013636 RMS(Int)= 0.04183576 Iteration 8 RMS(Cart)= 0.00013558 RMS(Int)= 0.04172250 Iteration 9 RMS(Cart)= 0.00013482 RMS(Int)= 0.04161013 Iteration 10 RMS(Cart)= 0.00013406 RMS(Int)= 0.04149864 Iteration 11 RMS(Cart)= 0.00013331 RMS(Int)= 0.04138803 Iteration 12 RMS(Cart)= 0.00013257 RMS(Int)= 0.04127828 Iteration 13 RMS(Cart)= 0.00013183 RMS(Int)= 0.04116938 Iteration 14 RMS(Cart)= 0.00013110 RMS(Int)= 0.04106133 Iteration 15 RMS(Cart)= 0.00013038 RMS(Int)= 0.04095410 Iteration 16 RMS(Cart)= 0.00012967 RMS(Int)= 0.04084770 Iteration 17 RMS(Cart)= 0.00012897 RMS(Int)= 0.04074211 Iteration 18 RMS(Cart)= 0.00012827 RMS(Int)= 0.04063732 Iteration 19 RMS(Cart)= 0.00012758 RMS(Int)= 0.04053333 Iteration 20 RMS(Cart)= 0.00012689 RMS(Int)= 0.04043012 Iteration 21 RMS(Cart)= 0.00012621 RMS(Int)= 0.04032768 Iteration 22 RMS(Cart)= 0.00012554 RMS(Int)= 0.04022601 Iteration 23 RMS(Cart)= 0.00012487 RMS(Int)= 0.04012510 Iteration 24 RMS(Cart)= 0.00012422 RMS(Int)= 0.04002494 Iteration 25 RMS(Cart)= 0.00012356 RMS(Int)= 0.03992551 Iteration 26 RMS(Cart)= 0.00012291 RMS(Int)= 0.03982682 Iteration 27 RMS(Cart)= 0.00012227 RMS(Int)= 0.03972884 Iteration 28 RMS(Cart)= 0.00012164 RMS(Int)= 0.03963159 Iteration 29 RMS(Cart)= 0.00012101 RMS(Int)= 0.03953504 Iteration 30 RMS(Cart)= 0.00012038 RMS(Int)= 0.03943919 Iteration 31 RMS(Cart)= 0.00011976 RMS(Int)= 0.03934403 Iteration 32 RMS(Cart)= 0.00011915 RMS(Int)= 0.03924955 Iteration 33 RMS(Cart)= 0.00011854 RMS(Int)= 0.03915575 Iteration 34 RMS(Cart)= 0.00011794 RMS(Int)= 0.03906262 Iteration 35 RMS(Cart)= 0.00011734 RMS(Int)= 0.03897015 Iteration 36 RMS(Cart)= 0.00011675 RMS(Int)= 0.03887833 Iteration 37 RMS(Cart)= 0.00011616 RMS(Int)= 0.03878716 Iteration 38 RMS(Cart)= 0.00011558 RMS(Int)= 0.03869663 Iteration 39 RMS(Cart)= 0.00011500 RMS(Int)= 0.03860673 Iteration 40 RMS(Cart)= 0.00011443 RMS(Int)= 0.03851746 Iteration 41 RMS(Cart)= 0.00011386 RMS(Int)= 0.03842881 Iteration 42 RMS(Cart)= 0.00011330 RMS(Int)= 0.03834077 Iteration 43 RMS(Cart)= 0.00011274 RMS(Int)= 0.03825334 Iteration 44 RMS(Cart)= 0.00011219 RMS(Int)= 0.03816651 Iteration 45 RMS(Cart)= 0.00011164 RMS(Int)= 0.03808028 Iteration 46 RMS(Cart)= 0.00011109 RMS(Int)= 0.03799463 Iteration 47 RMS(Cart)= 0.00011055 RMS(Int)= 0.03790957 Iteration 48 RMS(Cart)= 0.00011001 RMS(Int)= 0.03782508 Iteration 49 RMS(Cart)= 0.00010948 RMS(Int)= 0.03774116 Iteration 50 RMS(Cart)= 0.00010895 RMS(Int)= 0.03765780 Iteration 51 RMS(Cart)= 0.00010843 RMS(Int)= 0.03757501 Iteration 52 RMS(Cart)= 0.00010791 RMS(Int)= 0.03749276 Iteration 53 RMS(Cart)= 0.00010739 RMS(Int)= 0.03741107 Iteration 54 RMS(Cart)= 0.00010688 RMS(Int)= 0.03732991 Iteration 55 RMS(Cart)= 0.00010637 RMS(Int)= 0.03724929 Iteration 56 RMS(Cart)= 0.00010586 RMS(Int)= 0.03716921 Iteration 57 RMS(Cart)= 0.00010536 RMS(Int)= 0.03708965 Iteration 58 RMS(Cart)= 0.00010486 RMS(Int)= 0.03701061 Iteration 59 RMS(Cart)= 0.00010437 RMS(Int)= 0.03693208 Iteration 60 RMS(Cart)= 0.00010388 RMS(Int)= 0.03685407 Iteration 61 RMS(Cart)= 0.00010339 RMS(Int)= 0.03677656 Iteration 62 RMS(Cart)= 0.00010291 RMS(Int)= 0.03669955 Iteration 63 RMS(Cart)= 0.00010243 RMS(Int)= 0.03662304 Iteration 64 RMS(Cart)= 0.00010195 RMS(Int)= 0.03654702 Iteration 65 RMS(Cart)= 0.00010148 RMS(Int)= 0.03647148 Iteration 66 RMS(Cart)= 0.00010101 RMS(Int)= 0.03639643 Iteration 67 RMS(Cart)= 0.00010054 RMS(Int)= 0.03632186 Iteration 68 RMS(Cart)= 0.00010008 RMS(Int)= 0.03624775 Iteration 69 RMS(Cart)= 0.00009962 RMS(Int)= 0.03617412 Iteration 70 RMS(Cart)= 0.00009916 RMS(Int)= 0.03610095 Iteration 71 RMS(Cart)= 0.00009871 RMS(Int)= 0.03602824 Iteration 72 RMS(Cart)= 0.00009826 RMS(Int)= 0.03595598 Iteration 73 RMS(Cart)= 0.00009776 RMS(Int)= 0.03588413 Iteration 74 RMS(Cart)= 0.00009723 RMS(Int)= 0.03581267 Iteration 75 RMS(Cart)= 0.00009671 RMS(Int)= 0.03574158 Iteration 76 RMS(Cart)= 0.00009620 RMS(Int)= 0.03567087 Iteration 77 RMS(Cart)= 0.00009569 RMS(Int)= 0.03560053 Iteration 78 RMS(Cart)= 0.00009518 RMS(Int)= 0.03553055 Iteration 79 RMS(Cart)= 0.00009468 RMS(Int)= 0.03546094 Iteration 80 RMS(Cart)= 0.00009418 RMS(Int)= 0.03539169 Iteration 81 RMS(Cart)= 0.00009369 RMS(Int)= 0.03532280 Iteration 82 RMS(Cart)= 0.00009320 RMS(Int)= 0.03525427 Iteration 83 RMS(Cart)= 0.00009272 RMS(Int)= 0.03518608 Iteration 84 RMS(Cart)= 0.00009224 RMS(Int)= 0.03511825 Iteration 85 RMS(Cart)= 0.00009176 RMS(Int)= 0.03505076 Iteration 86 RMS(Cart)= 0.00009129 RMS(Int)= 0.03498361 Iteration 87 RMS(Cart)= 0.00009082 RMS(Int)= 0.03491681 Iteration 88 RMS(Cart)= 0.00009036 RMS(Int)= 0.03485034 Iteration 89 RMS(Cart)= 0.00008990 RMS(Int)= 0.03478420 Iteration 90 RMS(Cart)= 0.00008945 RMS(Int)= 0.03471840 Iteration 91 RMS(Cart)= 0.00008900 RMS(Int)= 0.03465292 Iteration 92 RMS(Cart)= 0.00008855 RMS(Int)= 0.03458777 Iteration 93 RMS(Cart)= 0.00008811 RMS(Int)= 0.03452294 Iteration 94 RMS(Cart)= 0.00008767 RMS(Int)= 0.03445844 Iteration 95 RMS(Cart)= 0.00008723 RMS(Int)= 0.03439425 Iteration 96 RMS(Cart)= 0.00008680 RMS(Int)= 0.03433037 Iteration 97 RMS(Cart)= 0.00008638 RMS(Int)= 0.03426681 Iteration 98 RMS(Cart)= 0.00008591 RMS(Int)= 0.03420358 Iteration 99 RMS(Cart)= 0.00008538 RMS(Int)= 0.03414075 Iteration100 RMS(Cart)= 0.00008486 RMS(Int)= 0.03407830 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 9.02D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00466498 RMS(Int)= 0.04035592 Iteration 2 RMS(Cart)= 0.00018778 RMS(Int)= 0.04020327 Iteration 3 RMS(Cart)= 0.00018658 RMS(Int)= 0.04005207 Iteration 4 RMS(Cart)= 0.00018538 RMS(Int)= 0.03990231 Iteration 5 RMS(Cart)= 0.00018421 RMS(Int)= 0.03975397 Iteration 6 RMS(Cart)= 0.00018305 RMS(Int)= 0.03960701 Iteration 7 RMS(Cart)= 0.00018190 RMS(Int)= 0.03946143 Iteration 8 RMS(Cart)= 0.00018077 RMS(Int)= 0.03931720 Iteration 9 RMS(Cart)= 0.00017965 RMS(Int)= 0.03917430 Iteration 10 RMS(Cart)= 0.00017854 RMS(Int)= 0.03903271 Iteration 11 RMS(Cart)= 0.00017745 RMS(Int)= 0.03889242 Iteration 12 RMS(Cart)= 0.00017637 RMS(Int)= 0.03875340 Iteration 13 RMS(Cart)= 0.00017530 RMS(Int)= 0.03861563 Iteration 14 RMS(Cart)= 0.00017425 RMS(Int)= 0.03847911 Iteration 15 RMS(Cart)= 0.00017321 RMS(Int)= 0.03834380 Iteration 16 RMS(Cart)= 0.00017217 RMS(Int)= 0.03820970 Iteration 17 RMS(Cart)= 0.00017115 RMS(Int)= 0.03807678 Iteration 18 RMS(Cart)= 0.00017014 RMS(Int)= 0.03794504 Iteration 19 RMS(Cart)= 0.00016914 RMS(Int)= 0.03781445 Iteration 20 RMS(Cart)= 0.00016816 RMS(Int)= 0.03768499 Iteration 21 RMS(Cart)= 0.00016718 RMS(Int)= 0.03755666 Iteration 22 RMS(Cart)= 0.00016621 RMS(Int)= 0.03742944 Iteration 23 RMS(Cart)= 0.00016526 RMS(Int)= 0.03730331 Iteration 24 RMS(Cart)= 0.00016431 RMS(Int)= 0.03717825 Iteration 25 RMS(Cart)= 0.00016337 RMS(Int)= 0.03705426 Iteration 26 RMS(Cart)= 0.00016244 RMS(Int)= 0.03693132 Iteration 27 RMS(Cart)= 0.00016152 RMS(Int)= 0.03680942 Iteration 28 RMS(Cart)= 0.00016061 RMS(Int)= 0.03668853 Iteration 29 RMS(Cart)= 0.00015971 RMS(Int)= 0.03656866 Iteration 30 RMS(Cart)= 0.00015882 RMS(Int)= 0.03644978 Iteration 31 RMS(Cart)= 0.00015782 RMS(Int)= 0.03633197 Iteration 32 RMS(Cart)= 0.00015670 RMS(Int)= 0.03621532 Iteration 33 RMS(Cart)= 0.00015559 RMS(Int)= 0.03609980 Iteration 34 RMS(Cart)= 0.00015417 RMS(Int)= 0.03598534 Iteration 35 RMS(Cart)= 0.00015277 RMS(Int)= 0.03587192 Iteration 36 RMS(Cart)= 0.00015139 RMS(Int)= 0.03575951 Iteration 37 RMS(Cart)= 0.00015003 RMS(Int)= 0.03564812 Iteration 38 RMS(Cart)= 0.00014869 RMS(Int)= 0.03553771 Iteration 39 RMS(Cart)= 0.00014737 RMS(Int)= 0.03542828 Iteration 40 RMS(Cart)= 0.00014607 RMS(Int)= 0.03531982 Iteration 41 RMS(Cart)= 0.00014478 RMS(Int)= 0.03521231 Iteration 42 RMS(Cart)= 0.00014352 RMS(Int)= 0.03510573 Iteration 43 RMS(Cart)= 0.00014227 RMS(Int)= 0.03500007 Iteration 44 RMS(Cart)= 0.00014105 RMS(Int)= 0.03489533 Iteration 45 RMS(Cart)= 0.00013983 RMS(Int)= 0.03479148 Iteration 46 RMS(Cart)= 0.00013864 RMS(Int)= 0.03468851 Iteration 47 RMS(Cart)= 0.00013746 RMS(Int)= 0.03458642 Iteration 48 RMS(Cart)= 0.00013630 RMS(Int)= 0.03448519 Iteration 49 RMS(Cart)= 0.00013516 RMS(Int)= 0.03438481 Iteration 50 RMS(Cart)= 0.00013403 RMS(Int)= 0.03428526 Iteration 51 RMS(Cart)= 0.00013291 RMS(Int)= 0.03418654 Iteration 52 RMS(Cart)= 0.00013181 RMS(Int)= 0.03408863 Iteration 53 RMS(Cart)= 0.00013073 RMS(Int)= 0.03399153 Iteration 54 RMS(Cart)= 0.00012966 RMS(Int)= 0.03389521 Iteration 55 RMS(Cart)= 0.00012861 RMS(Int)= 0.03379968 Iteration 56 RMS(Cart)= 0.00012756 RMS(Int)= 0.03370493 Iteration 57 RMS(Cart)= 0.00012654 RMS(Int)= 0.03361093 Iteration 58 RMS(Cart)= 0.00012552 RMS(Int)= 0.03351768 Iteration 59 RMS(Cart)= 0.00012452 RMS(Int)= 0.03342518 Iteration 60 RMS(Cart)= 0.00012353 RMS(Int)= 0.03333341 Iteration 61 RMS(Cart)= 0.00012256 RMS(Int)= 0.03324236 Iteration 62 RMS(Cart)= 0.00012160 RMS(Int)= 0.03315203 Iteration 63 RMS(Cart)= 0.00012065 RMS(Int)= 0.03306240 Iteration 64 RMS(Cart)= 0.00011971 RMS(Int)= 0.03297346 Iteration 65 RMS(Cart)= 0.00011878 RMS(Int)= 0.03288521 Iteration 66 RMS(Cart)= 0.00011787 RMS(Int)= 0.03279764 Iteration 67 RMS(Cart)= 0.00011697 RMS(Int)= 0.03271074 Iteration 68 RMS(Cart)= 0.00011607 RMS(Int)= 0.03262450 Iteration 69 RMS(Cart)= 0.00011519 RMS(Int)= 0.03253891 Iteration 70 RMS(Cart)= 0.00011432 RMS(Int)= 0.03245397 Iteration 71 RMS(Cart)= 0.00011346 RMS(Int)= 0.03236966 Iteration 72 RMS(Cart)= 0.00011261 RMS(Int)= 0.03228599 Iteration 73 RMS(Cart)= 0.00011178 RMS(Int)= 0.03220293 Iteration 74 RMS(Cart)= 0.00011095 RMS(Int)= 0.03212049 Iteration 75 RMS(Cart)= 0.00011013 RMS(Int)= 0.03203866 Iteration 76 RMS(Cart)= 0.00010932 RMS(Int)= 0.03195743 Iteration 77 RMS(Cart)= 0.00010852 RMS(Int)= 0.03187679 Iteration 78 RMS(Cart)= 0.00010773 RMS(Int)= 0.03179673 Iteration 79 RMS(Cart)= 0.00010695 RMS(Int)= 0.03171725 Iteration 80 RMS(Cart)= 0.00010618 RMS(Int)= 0.03163835 Iteration 81 RMS(Cart)= 0.00010542 RMS(Int)= 0.03156001 Iteration 82 RMS(Cart)= 0.00010467 RMS(Int)= 0.03148223 Iteration 83 RMS(Cart)= 0.00010392 RMS(Int)= 0.03140500 Iteration 84 RMS(Cart)= 0.00010319 RMS(Int)= 0.03132831 Iteration 85 RMS(Cart)= 0.00010246 RMS(Int)= 0.03125217 Iteration 86 RMS(Cart)= 0.00010174 RMS(Int)= 0.03117656 Iteration 87 RMS(Cart)= 0.00010103 RMS(Int)= 0.03110148 Iteration 88 RMS(Cart)= 0.00010033 RMS(Int)= 0.03102691 Iteration 89 RMS(Cart)= 0.00009963 RMS(Int)= 0.03095287 Iteration 90 RMS(Cart)= 0.00009894 RMS(Int)= 0.03087933 Iteration 91 RMS(Cart)= 0.00009826 RMS(Int)= 0.03080630 Iteration 92 RMS(Cart)= 0.00009759 RMS(Int)= 0.03073376 Iteration 93 RMS(Cart)= 0.00009693 RMS(Int)= 0.03066172 Iteration 94 RMS(Cart)= 0.00009627 RMS(Int)= 0.03059017 Iteration 95 RMS(Cart)= 0.00009562 RMS(Int)= 0.03051910 Iteration 96 RMS(Cart)= 0.00009498 RMS(Int)= 0.03044851 Iteration 97 RMS(Cart)= 0.00009434 RMS(Int)= 0.03037839 Iteration 98 RMS(Cart)= 0.00009371 RMS(Int)= 0.03030873 Iteration 99 RMS(Cart)= 0.00009309 RMS(Int)= 0.03023954 Iteration100 RMS(Cart)= 0.00009247 RMS(Int)= 0.03017080 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00479332 RMS(Int)= 0.03832470 Iteration 2 RMS(Cart)= 0.00023749 RMS(Int)= 0.03814004 Iteration 3 RMS(Cart)= 0.00023539 RMS(Int)= 0.03795775 Iteration 4 RMS(Cart)= 0.00023333 RMS(Int)= 0.03777779 Iteration 5 RMS(Cart)= 0.00023131 RMS(Int)= 0.03760010 Iteration 6 RMS(Cart)= 0.00022932 RMS(Int)= 0.03742464 Iteration 7 RMS(Cart)= 0.00022737 RMS(Int)= 0.03725136 Iteration 8 RMS(Cart)= 0.00022545 RMS(Int)= 0.03708023 Iteration 9 RMS(Cart)= 0.00022357 RMS(Int)= 0.03691120 Iteration 10 RMS(Cart)= 0.00022172 RMS(Int)= 0.03674423 Iteration 11 RMS(Cart)= 0.00021990 RMS(Int)= 0.03657928 Iteration 12 RMS(Cart)= 0.00021785 RMS(Int)= 0.03641629 Iteration 13 RMS(Cart)= 0.00021529 RMS(Int)= 0.03625521 Iteration 14 RMS(Cart)= 0.00021279 RMS(Int)= 0.03609600 Iteration 15 RMS(Cart)= 0.00021033 RMS(Int)= 0.03593862 Iteration 16 RMS(Cart)= 0.00020792 RMS(Int)= 0.03578303 Iteration 17 RMS(Cart)= 0.00020556 RMS(Int)= 0.03562921 Iteration 18 RMS(Cart)= 0.00020324 RMS(Int)= 0.03547712 Iteration 19 RMS(Cart)= 0.00020096 RMS(Int)= 0.03532674 Iteration 20 RMS(Cart)= 0.00019872 RMS(Int)= 0.03517802 Iteration 21 RMS(Cart)= 0.00019652 RMS(Int)= 0.03503094 Iteration 22 RMS(Cart)= 0.00019436 RMS(Int)= 0.03488547 Iteration 23 RMS(Cart)= 0.00019224 RMS(Int)= 0.03474158 Iteration 24 RMS(Cart)= 0.00019016 RMS(Int)= 0.03459925 Iteration 25 RMS(Cart)= 0.00018812 RMS(Int)= 0.03445844 Iteration 26 RMS(Cart)= 0.00018611 RMS(Int)= 0.03431914 Iteration 27 RMS(Cart)= 0.00018413 RMS(Int)= 0.03418131 Iteration 28 RMS(Cart)= 0.00018219 RMS(Int)= 0.03404492 Iteration 29 RMS(Cart)= 0.00018028 RMS(Int)= 0.03390996 Iteration 30 RMS(Cart)= 0.00017840 RMS(Int)= 0.03377641 Iteration 31 RMS(Cart)= 0.00017656 RMS(Int)= 0.03364423 Iteration 32 RMS(Cart)= 0.00017474 RMS(Int)= 0.03351340 Iteration 33 RMS(Cart)= 0.00017296 RMS(Int)= 0.03338391 Iteration 34 RMS(Cart)= 0.00017121 RMS(Int)= 0.03325572 Iteration 35 RMS(Cart)= 0.00016948 RMS(Int)= 0.03312882 Iteration 36 RMS(Cart)= 0.00016778 RMS(Int)= 0.03300319 Iteration 37 RMS(Cart)= 0.00016611 RMS(Int)= 0.03287881 Iteration 38 RMS(Cart)= 0.00016447 RMS(Int)= 0.03275566 Iteration 39 RMS(Cart)= 0.00016285 RMS(Int)= 0.03263371 Iteration 40 RMS(Cart)= 0.00016126 RMS(Int)= 0.03251295 Iteration 41 RMS(Cart)= 0.00015970 RMS(Int)= 0.03239336 Iteration 42 RMS(Cart)= 0.00015816 RMS(Int)= 0.03227492 Iteration 43 RMS(Cart)= 0.00015664 RMS(Int)= 0.03215762 Iteration 44 RMS(Cart)= 0.00015514 RMS(Int)= 0.03204143 Iteration 45 RMS(Cart)= 0.00015367 RMS(Int)= 0.03192634 Iteration 46 RMS(Cart)= 0.00015222 RMS(Int)= 0.03181233 Iteration 47 RMS(Cart)= 0.00015080 RMS(Int)= 0.03169938 Iteration 48 RMS(Cart)= 0.00014939 RMS(Int)= 0.03158749 Iteration 49 RMS(Cart)= 0.00014801 RMS(Int)= 0.03147663 Iteration 50 RMS(Cart)= 0.00014665 RMS(Int)= 0.03136679 Iteration 51 RMS(Cart)= 0.00014530 RMS(Int)= 0.03125795 Iteration 52 RMS(Cart)= 0.00014398 RMS(Int)= 0.03115010 Iteration 53 RMS(Cart)= 0.00014268 RMS(Int)= 0.03104323 Iteration 54 RMS(Cart)= 0.00014139 RMS(Int)= 0.03093732 Iteration 55 RMS(Cart)= 0.00014013 RMS(Int)= 0.03083235 Iteration 56 RMS(Cart)= 0.00013888 RMS(Int)= 0.03072831 Iteration 57 RMS(Cart)= 0.00013765 RMS(Int)= 0.03062519 Iteration 58 RMS(Cart)= 0.00013643 RMS(Int)= 0.03052298 Iteration 59 RMS(Cart)= 0.00013524 RMS(Int)= 0.03042167 Iteration 60 RMS(Cart)= 0.00013406 RMS(Int)= 0.03032123 Iteration 61 RMS(Cart)= 0.00013290 RMS(Int)= 0.03022166 Iteration 62 RMS(Cart)= 0.00013175 RMS(Int)= 0.03012295 Iteration 63 RMS(Cart)= 0.00013062 RMS(Int)= 0.03002508 Iteration 64 RMS(Cart)= 0.00012951 RMS(Int)= 0.02992805 Iteration 65 RMS(Cart)= 0.00012841 RMS(Int)= 0.02983184 Iteration 66 RMS(Cart)= 0.00012733 RMS(Int)= 0.02973644 Iteration 67 RMS(Cart)= 0.00012626 RMS(Int)= 0.02964183 Iteration 68 RMS(Cart)= 0.00012520 RMS(Int)= 0.02954802 Iteration 69 RMS(Cart)= 0.00012416 RMS(Int)= 0.02945499 Iteration 70 RMS(Cart)= 0.00012313 RMS(Int)= 0.02936272 Iteration 71 RMS(Cart)= 0.00012212 RMS(Int)= 0.02927121 Iteration 72 RMS(Cart)= 0.00012112 RMS(Int)= 0.02918045 Iteration 73 RMS(Cart)= 0.00012013 RMS(Int)= 0.02909042 Iteration 74 RMS(Cart)= 0.00011916 RMS(Int)= 0.02900113 Iteration 75 RMS(Cart)= 0.00011820 RMS(Int)= 0.02891255 Iteration 76 RMS(Cart)= 0.00011725 RMS(Int)= 0.02882469 Iteration 77 RMS(Cart)= 0.00011631 RMS(Int)= 0.02873752 Iteration 78 RMS(Cart)= 0.00011538 RMS(Int)= 0.02865105 Iteration 79 RMS(Cart)= 0.00011447 RMS(Int)= 0.02856526 Iteration 80 RMS(Cart)= 0.00011357 RMS(Int)= 0.02848014 Iteration 81 RMS(Cart)= 0.00011268 RMS(Int)= 0.02839569 Iteration 82 RMS(Cart)= 0.00011180 RMS(Int)= 0.02831190 Iteration 83 RMS(Cart)= 0.00011093 RMS(Int)= 0.02822876 Iteration 84 RMS(Cart)= 0.00011007 RMS(Int)= 0.02814626 Iteration 85 RMS(Cart)= 0.00010922 RMS(Int)= 0.02806439 Iteration 86 RMS(Cart)= 0.00010838 RMS(Int)= 0.02798315 Iteration 87 RMS(Cart)= 0.00010756 RMS(Int)= 0.02790253 Iteration 88 RMS(Cart)= 0.00010674 RMS(Int)= 0.02782252 Iteration 89 RMS(Cart)= 0.00010593 RMS(Int)= 0.02774311 Iteration 90 RMS(Cart)= 0.00010513 RMS(Int)= 0.02766430 Iteration 91 RMS(Cart)= 0.00010434 RMS(Int)= 0.02758608 Iteration 92 RMS(Cart)= 0.00010356 RMS(Int)= 0.02750844 Iteration 93 RMS(Cart)= 0.00010279 RMS(Int)= 0.02743138 Iteration 94 RMS(Cart)= 0.00010203 RMS(Int)= 0.02735489 Iteration 95 RMS(Cart)= 0.00010128 RMS(Int)= 0.02727896 Iteration 96 RMS(Cart)= 0.00010053 RMS(Int)= 0.02720359 Iteration 97 RMS(Cart)= 0.00009979 RMS(Int)= 0.02712876 Iteration 98 RMS(Cart)= 0.00009906 RMS(Int)= 0.02705448 Iteration 99 RMS(Cart)= 0.00009834 RMS(Int)= 0.02698074 Iteration100 RMS(Cart)= 0.00009763 RMS(Int)= 0.02690753 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01682405 RMS(Int)= 0.05217756 XScale= 4.89835607 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01682556 RMS(Int)= 0.66766479 XScale= 0.09795709 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01346045 RMS(Int)= 0.66753794 XScale= 0.09799657 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00269209 RMS(Int)= 0.05031701 XScale= 3.92432610 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00269220 RMS(Int)= 0.65251098 XScale= 0.09984980 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00258451 RMS(Int)= 0.64991259 XScale= 0.10025028 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00051690 RMS(Int)= 0.05016005 XScale= 3.63554034 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00051691 RMS(Int)= 0.05047552 XScale= 3.16850116 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00051695 RMS(Int)= 0.05420657 XScale= 2.14733256 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00051721 RMS(Int)= 0.61005006 XScale= 0.10681612 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00050480 RMS(Int)= 0.60253989 XScale= 0.10815026 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00010096 RMS(Int)= 0.05695810 XScale= 1.83363508 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00010100 RMS(Int)= 0.06307820 XScale= 1.43773330 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00010110 RMS(Int)= 0.08281986 XScale= 0.91605385 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00010078 RMS(Int)= 0.08268711 XScale= 0.91811545 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.06507809 XScale= 1.35114620 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.06758045 XScale= 1.25969855 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.07078241 XScale= 1.16280987 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00002019 RMS(Int)= 0.07499581 XScale= 1.05974412 RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00002020 RMS(Int)= 0.08074364 XScale= 0.94953644 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.08073475 XScale= 0.94968621 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.07597779 XScale= 1.03878004 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.07702263 XScale= 1.01753345 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.07813626 XScale= 0.99599505 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.07813611 XScale= 0.99599784 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.07723863 XScale= 1.01326943 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.07745740 XScale= 1.00899377 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.07767900 XScale= 1.00470637 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.07790348 XScale= 1.00040718 RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.07813089 XScale= 0.99609609 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.07813088 XScale= 0.99609631 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.07794868 XScale= 0.99954676 RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.07799400 XScale= 0.99868588 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.07799400 XScale= 0.99868588 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.07795773 XScale= 0.99937466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.47867 -0.00165 0.01965 0.01729 0.00859 -1.47008 Y4 -3.12319 0.00150 0.01874 0.01687 0.00816 -3.11503 Z4 -2.23285 -0.00529 -0.00747 -0.02914 -0.00936 -2.24221 X8 -1.19602 0.00469 -0.01297 -0.00832 -0.00625 -1.20227 Y8 -3.82879 -0.00032 -0.01467 -0.01693 -0.00826 -3.83704 Z8 2.06970 0.00673 -0.01118 0.00823 -0.00077 2.06892 X15 -6.27112 -0.00701 0.01598 0.00514 0.00671 -6.26441 Y15 -6.87556 0.00423 -0.01178 0.01698 0.00259 -6.87298 Z15 -0.91580 0.00872 0.01466 0.03637 0.01265 -0.90315 X17 -7.68136 0.00397 -0.02266 -0.01411 -0.00905 -7.69042 Y17 -5.59235 -0.00541 0.00771 -0.01692 -0.00249 -5.59484 Z17 0.83312 -0.01016 0.00400 -0.01547 -0.00251 0.83060 R1 2.05646 0.00088 -0.00757 0.00075 -0.00165 2.05481 R2 2.05094 -0.00071 0.00819 -0.00025 0.00213 2.05307 R3 2.86326 0.00309 0.01298 0.00672 0.00504 2.86830 R4 2.78303 0.00764 -0.00832 0.02436 0.00454 2.78757 R5 2.03840 -0.00094 -0.00377 -0.00064 -0.00098 2.03741 R6 2.60807 -0.00935 0.00062 -0.00861 -0.00133 2.60674 R7 2.59310 0.02258 0.05593 0.08159 0.03970 2.63280 R8 2.03156 -0.00043 -0.00294 -0.00244 -0.00135 2.03020 R9 2.71093 0.00503 -0.00478 0.01435 0.00232 2.71325 R10 2.03333 -0.00092 0.00013 -0.00338 -0.00082 2.03251 R11 2.52495 0.00509 -0.00284 -0.00728 -0.00246 2.52249 R12 2.02364 0.00152 0.00131 0.00313 0.00133 2.02497 R13 2.89839 -0.02658 -0.19151 -0.23958 -0.10510 2.79329 R14 2.03033 0.00194 -0.00212 0.00523 0.00166 2.03199 R15 2.74826 0.00432 -0.00358 -0.00598 -0.00121 2.74705 R16 2.71296 0.00518 0.00647 0.03136 0.01004 2.72300 R17 2.02913 0.00001 -0.00235 -0.00156 -0.00096 2.02817 R18 2.03071 -0.00035 0.00036 -0.00222 -0.00025 2.03045 R19 2.70924 0.00788 -0.00726 0.00918 0.00036 2.70960 R20 2.02751 0.00082 -0.00165 -0.00196 -0.00089 2.02663 R21 2.57918 -0.00623 0.00274 -0.01680 -0.00348 2.57569 R22 2.03179 -0.00009 -0.00036 -0.00090 -0.00025 2.03154 A1 1.88003 0.00035 -0.00255 -0.00550 -0.00201 1.87802 A2 1.92726 -0.00154 0.01221 -0.00398 0.00209 1.92935 A3 1.93937 -0.00026 0.01147 0.00836 0.00487 1.94424 A4 1.99825 -0.00055 -0.00401 -0.00633 -0.00262 1.99563 A5 1.94911 -0.00038 -0.01350 -0.00072 -0.00339 1.94572 A6 1.76951 0.00239 -0.00246 0.00933 0.00156 1.77107 A7 2.10271 0.00210 0.01243 0.02511 0.00950 2.11221 A8 1.87636 0.00039 0.00470 -0.01106 -0.00171 1.87465 A9 1.69697 -0.00034 -0.07050 -0.04618 -0.02815 1.66882 A10 2.13195 -0.00142 -0.00615 0.00591 -0.00030 2.13165 A11 1.73007 -0.00119 0.00697 -0.02832 -0.00564 1.72443 A12 1.83628 0.00006 0.04199 0.04250 0.02078 1.85706 A13 2.18973 -0.00214 0.00255 -0.00710 -0.00148 2.18825 A14 1.91285 0.00264 -0.00429 0.01176 0.00186 1.91471 A15 2.17795 -0.00050 0.00681 -0.00261 0.00088 2.17883 A16 2.15012 0.00251 -0.00254 0.00453 0.00039 2.15052 A17 1.95969 -0.00650 0.00231 -0.01230 -0.00238 1.95730 A18 2.17212 0.00401 -0.00074 0.00865 0.00183 2.17396 A19 1.88344 0.00118 0.00777 0.00200 0.00240 1.88585 A20 2.19738 -0.00166 -0.00581 -0.00491 -0.00278 2.19459 A21 2.20151 0.00049 -0.00233 0.00263 0.00020 2.20172 A22 1.67208 -0.00002 -0.03501 0.01589 -0.00548 1.66660 A23 1.59640 0.00273 0.05896 0.08190 0.03858 1.63498 A24 1.80720 0.00121 -0.05736 -0.03845 -0.02653 1.78066 A25 2.14943 0.00229 0.01892 0.01181 0.00811 2.15754 A26 2.21049 -0.00301 0.00331 -0.03039 -0.00713 2.20336 A27 1.84499 -0.00063 -0.00161 -0.00283 -0.00182 1.84317 A28 3.05130 -0.00149 0.21619 0.13480 0.08980 3.14110 A29 2.16565 0.00095 -0.00539 0.00530 0.00015 2.16579 A30 1.89340 0.00142 -0.00148 -0.00056 -0.00089 1.89251 A31 2.22352 -0.00235 0.00659 -0.00555 0.00041 2.22394 A32 2.20890 -0.00230 0.00248 -0.00936 -0.00181 2.20709 A33 1.88393 0.00350 -0.00357 0.01479 0.00289 1.88683 A34 2.19010 -0.00120 0.00221 -0.00519 -0.00091 2.18919 A35 2.19060 0.00147 -0.00411 0.00066 -0.00107 2.18953 A36 1.89406 -0.00410 0.00119 -0.00946 -0.00179 1.89227 A37 2.19817 0.00263 0.00276 0.00948 0.00296 2.20114 A38 1.90523 -0.00021 0.00297 -0.00466 -0.00051 1.90472 A39 2.18666 -0.00004 -0.00144 0.00159 0.00002 2.18669 A40 2.19126 0.00026 -0.00150 0.00310 0.00046 2.19172 D1 -0.69479 -0.00063 0.03333 -0.02105 0.00329 -0.69150 D2 1.86070 0.00038 0.04674 0.00951 0.01410 1.87481 D3 -2.52876 0.00041 0.06661 0.03526 0.02557 -2.50319 D4 1.43047 -0.00175 0.03646 -0.03588 0.00036 1.43083 D5 -2.29723 -0.00074 0.04987 -0.00531 0.01117 -2.28605 D6 -0.40350 -0.00071 0.06974 0.02043 0.02264 -0.38086 D7 -2.75166 -0.00094 0.01640 -0.03389 -0.00404 -2.75570 D8 -0.19617 0.00007 0.02981 -0.00332 0.00678 -0.18939 D9 1.69755 0.00010 0.04969 0.02242 0.01825 1.71580 D10 1.28850 -0.00037 -0.00431 -0.00802 -0.00305 1.28546 D11 -1.90478 0.00002 -0.03433 0.01021 -0.00614 -1.91092 D12 -0.81118 -0.00038 0.00014 -0.00627 -0.00151 -0.81269 D13 2.27872 0.00001 -0.02989 0.01196 -0.00460 2.27412 D14 -2.94660 -0.00097 0.01322 -0.00401 0.00231 -2.94429 D15 0.14330 -0.00058 -0.01681 0.01422 -0.00078 0.14252 D16 -3.02923 -0.00022 0.01771 0.02161 0.01027 -3.01897 D17 0.18765 -0.00034 -0.03412 -0.00733 -0.01039 0.17725 D18 -0.48571 0.00226 0.03938 0.06051 0.02524 -0.46048 D19 2.73117 0.00214 -0.01245 0.03157 0.00458 2.73575 D20 1.45876 0.00000 0.07742 0.06016 0.03410 1.49286 D21 -1.60754 -0.00012 0.02559 0.03122 0.01344 -1.59410 D22 0.87340 0.00167 0.02615 -0.04519 -0.29813 0.57527 D23 -1.26567 -0.00012 0.03167 -0.05170 -0.29939 -1.56506 D24 2.80043 0.00198 0.01960 -0.06247 -0.30495 2.49548 D25 -0.09791 0.00015 0.02341 0.01552 0.00973 -0.08818 D26 3.00146 0.00031 0.01284 0.00871 0.00559 3.00705 D27 3.11835 0.00012 -0.02760 -0.01293 -0.01066 3.10768 D28 -0.06547 0.00028 -0.03818 -0.01975 -0.01480 -0.08027 D29 -0.03864 0.00004 -0.00296 -0.01879 -0.00531 -0.04396 D30 -3.13789 -0.00006 0.00772 -0.01173 -0.00106 -3.13895 D31 3.05049 0.00037 -0.03346 -0.00044 -0.00851 3.04198 D32 -0.04875 0.00028 -0.02277 0.00662 -0.00426 -0.05301 D33 2.26988 -0.00074 -0.06054 0.01257 0.28319 2.55307 D34 -1.85717 0.00194 -0.03558 0.03743 0.29650 -1.56067 D35 0.00240 0.00212 -0.02453 0.05193 0.30124 0.30364 D36 -1.35872 0.00102 -0.08752 -0.02503 -0.03013 -1.38885 D37 1.74768 0.00172 -0.09701 -0.04823 -0.03852 1.70916 D38 0.35005 0.00307 -0.08972 0.04972 -0.00960 0.34045 D39 -2.82674 0.00377 -0.09921 0.02652 -0.01799 -2.84473 D40 3.10039 -0.00099 -0.04480 -0.00897 -0.01376 3.08662 D41 -0.07640 -0.00029 -0.05430 -0.03217 -0.02216 -0.09855 D42 1.56441 -0.00268 -0.00314 -0.06430 -0.01834 1.54607 D43 -1.60426 -0.00253 -0.01089 -0.03788 -0.01385 -1.61811 D44 -0.32040 -0.00221 0.09492 -0.03748 0.01458 -0.30582 D45 2.79411 -0.00206 0.08717 -0.01106 0.01907 2.81317 D46 -3.05272 0.00045 0.04279 0.01108 0.01434 -3.03838 D47 0.06180 0.00060 0.03504 0.03750 0.01882 0.08062 D48 -3.05625 -0.00054 0.02286 0.00466 0.00711 -3.04913 D49 0.06187 -0.00040 0.05244 0.01545 0.01735 0.07922 D50 0.04865 0.00028 0.01274 -0.01924 -0.00165 0.04701 D51 -3.11641 0.00042 0.04233 -0.00846 0.00859 -3.10782 D52 -0.02313 0.00091 -0.03077 0.00894 -0.00536 -0.02848 D53 3.12616 0.00007 -0.01368 0.00428 -0.00250 3.12366 D54 3.09531 0.00103 -0.00157 0.01951 0.00473 3.10004 D55 -0.03859 0.00019 0.01552 0.01485 0.00759 -0.03100 D56 -0.02585 -0.00114 -0.00415 -0.02957 -0.00889 -0.03474 D57 3.10802 -0.00030 -0.02130 -0.02491 -0.01175 3.09627 D58 3.08851 -0.00101 -0.01204 -0.00318 -0.00445 3.08407 D59 -0.06080 -0.00017 -0.02918 0.00148 -0.00731 -0.06811 Item Value Threshold Converged? Maximum Force 0.026584 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.108937 0.001800 NO RMS Displacement 0.021360 0.001200 NO Predicted change in Energy=-8.777671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184069 -1.043660 0.145078 2 1 0 -0.723350 -0.067647 0.277286 3 1 0 -2.255969 -0.921022 0.272884 4 6 0 -0.777934 -1.648402 -1.186526 5 1 0 -0.700866 -1.039457 -2.072900 6 6 0 0.105869 -2.673868 -0.921706 7 1 0 0.655343 -3.227736 -1.660290 8 6 0 -0.636213 -2.030476 1.094828 9 1 0 -0.876639 -2.035724 2.143156 10 6 0 0.128220 -2.941572 0.488729 11 1 0 0.633667 -3.758933 0.962762 12 6 0 -3.315460 -2.881732 -1.719983 13 1 0 -2.009006 -2.247092 -1.445531 14 1 0 -3.030322 -3.297568 -2.669724 15 6 0 -3.314982 -3.637022 -0.477926 16 1 0 -2.766498 -4.547209 -0.327555 17 6 0 -4.069594 -2.960660 0.439535 18 1 0 -4.198536 -3.218254 1.474671 19 6 0 -4.230418 -1.788776 -1.508703 20 1 0 -4.539246 -1.083007 -2.254794 21 6 0 -4.653735 -1.825715 -0.213634 22 1 0 -5.311959 -1.113187 0.249792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087356 0.000000 3 H 1.086436 1.754192 0.000000 4 C 1.517837 2.155113 2.200806 0.000000 5 H 2.270007 2.543284 2.816926 1.078152 0.000000 6 C 2.336567 2.986230 3.174554 1.379427 2.155776 7 H 3.378310 3.954890 4.187341 2.184727 2.607319 8 C 1.475119 2.128066 2.128401 2.317464 3.319759 9 H 2.251892 2.716302 2.577408 3.353587 4.335732 10 C 2.332866 3.004883 3.132661 2.302147 3.296569 11 H 3.368304 3.992113 4.108487 3.326619 4.288563 12 C 3.376357 4.315923 2.989720 2.871362 3.217861 13 H 2.158427 3.061207 2.184583 1.393217 1.887645 14 H 4.051156 4.943620 3.860899 3.161152 3.298731 15 C 3.413862 4.475192 3.010296 3.300506 4.015581 16 H 3.873282 4.960520 3.710849 3.618743 4.429152 17 C 3.476758 4.426420 2.734434 3.898862 4.620787 18 H 3.947618 4.841175 3.239620 4.609439 5.437473 19 C 3.545481 4.295529 2.797409 3.470325 3.652059 20 H 4.125306 4.690783 3.410095 3.950739 3.842934 21 C 3.574754 4.333559 2.608534 3.999974 4.438495 22 H 4.129803 4.706299 3.062114 4.786110 5.163576 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 C 2.242999 3.269896 0.000000 9 H 3.281147 4.270136 1.075558 0.000000 10 C 1.435789 2.231150 1.334844 2.137155 0.000000 11 H 2.237667 2.676386 2.148860 2.577557 1.071570 12 C 3.519368 3.986297 3.978211 4.646227 4.091567 13 H 2.220186 2.847199 2.895670 3.769032 2.965029 14 H 3.644210 3.822037 4.637794 5.421662 4.480954 15 C 3.581457 4.162810 3.497192 3.921702 3.643311 16 H 3.480361 3.902075 3.590993 3.997941 3.409366 17 C 4.401104 5.177415 3.617009 3.735343 4.198145 18 H 4.956499 5.778254 3.774288 3.588907 4.446286 19 C 4.464453 5.095513 4.444671 4.964362 4.931166 20 H 5.087736 5.651288 5.229850 5.802097 5.724196 21 C 4.886160 5.678449 4.230187 4.457019 4.960397 22 H 5.758559 6.612748 4.839226 4.909987 5.744182 11 12 13 14 15 11 H 0.000000 12 C 4.854092 0.000000 13 H 3.881914 1.478145 0.000000 14 H 5.180022 1.075282 1.909250 0.000000 15 C 4.205029 1.453675 2.138630 2.236122 0.000000 16 H 3.721211 2.239203 2.667246 2.667764 1.073260 17 C 4.799132 2.288770 2.882477 3.295617 1.366982 18 H 4.889230 3.331499 3.776874 4.306626 2.183728 19 C 5.800774 1.440951 2.269078 2.250479 2.305762 20 H 6.653741 2.240331 2.900365 2.711697 3.343513 21 C 5.751335 2.274915 2.947833 3.291535 2.267806 22 H 6.546661 3.315686 3.881927 4.301275 3.299581 16 17 18 19 20 16 H 0.000000 17 C 2.191717 0.000000 18 H 2.657983 1.074470 0.000000 19 C 3.338732 2.279212 3.308314 0.000000 20 H 4.342532 3.317464 4.310948 1.072444 0.000000 21 C 3.313785 1.433859 2.235340 1.362999 2.175099 22 H 4.313376 2.234420 2.677936 2.172201 2.621249 21 22 21 C 0.000000 22 H 1.075044 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.101699 0.229401 1.281644 2 1 0 -1.601971 0.181823 2.245910 3 1 0 -0.070439 0.520669 1.460555 4 6 0 -1.260704 -1.081822 0.533821 5 1 0 -1.200939 -2.026561 1.049871 6 6 0 -2.151243 -0.863790 -0.496820 7 1 0 -2.553476 -1.622590 -1.142289 8 6 0 -1.778614 1.171086 0.370057 9 1 0 -1.719767 2.239708 0.476861 10 6 0 -2.406368 0.543172 -0.626667 11 1 0 -2.964822 1.007971 -1.414293 12 6 0 1.360030 -1.055270 -0.639111 13 1 0 0.010778 -1.069101 -0.035585 14 1 0 1.250705 -1.991314 -1.156897 15 6 0 1.167018 0.240414 -1.269287 16 1 0 0.623440 0.390204 -2.182508 17 6 0 1.737943 1.196189 -0.476081 18 1 0 1.695391 2.259281 -0.626120 19 6 0 2.198705 -0.808177 0.506275 20 1 0 2.612424 -1.561033 1.148288 21 6 0 2.396576 0.536138 0.613178 22 1 0 2.948811 1.026890 1.394151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5026072 0.9535256 0.9111884 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.1889534761 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.41D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014591 0.000208 0.002316 Ang= -1.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.508053497 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0004 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 -0.005110065 -0.001356186 -0.003522022 2 1 0.001266039 0.000936994 -0.000510252 3 1 0.001419227 0.001185657 -0.000853613 4 6 0.039129684 0.011042283 0.004350978 5 1 -0.004120303 -0.003792488 -0.002005788 6 6 -0.008346923 0.011875331 -0.009448509 7 1 0.000147910 0.000629286 -0.000575872 8 6 0.002530059 -0.003410138 0.020377654 9 1 0.001014180 0.001684237 -0.000409388 10 6 -0.000396617 -0.002386198 0.000505070 11 1 0.000953219 -0.001042144 -0.000268734 12 6 0.041914137 0.017907644 0.007993820 13 1 -0.048878318 -0.029256379 -0.013933570 14 1 -0.008449636 -0.002878453 -0.003038898 15 6 -0.008176292 0.002363275 0.014667286 16 1 0.001227631 0.000931110 0.002326429 17 6 0.005292991 -0.015738790 -0.009018508 18 1 -0.000424699 -0.000848804 -0.000553110 19 6 -0.011743794 0.003232823 0.004424640 20 1 0.002045175 0.002059966 -0.000415953 21 6 -0.001604189 0.006846806 -0.010268785 22 1 0.000310585 0.000014168 0.000177126 ------------------------------------------------------------------- Cartesian Forces: Max 0.048878318 RMS 0.011777923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029184654 RMS 0.004749806 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.89D-03 DEPred=-8.78D-03 R= 4.43D-01 Trust test= 4.43D-01 RLast= 7.53D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.06393 0.00012 0.01160 0.01264 0.01402 Eigenvalues --- 0.01498 0.01717 0.01784 0.01848 0.01892 Eigenvalues --- 0.02046 0.02192 0.02368 0.03532 0.04337 Eigenvalues --- 0.05324 0.05751 0.06132 0.07018 0.08054 Eigenvalues --- 0.08612 0.10070 0.10432 0.11766 0.15440 Eigenvalues --- 0.15830 0.15985 0.15991 0.16000 0.16013 Eigenvalues --- 0.16073 0.16166 0.17516 0.21533 0.22332 Eigenvalues --- 0.25518 0.27465 0.30683 0.30867 0.31490 Eigenvalues --- 0.31682 0.32074 0.32477 0.33237 0.33912 Eigenvalues --- 0.34928 0.34931 0.34965 0.35071 0.35084 Eigenvalues --- 0.35162 0.35176 0.35341 0.38104 0.41798 Eigenvalues --- 0.42657 0.49331 0.49997 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.50034 0.55921 0.59836 Eigenvalues --- 0.95716 RFO step: Lambda=-1.06520349D+00 EMin=-1.06393413D+00 I= 1 Eig= -1.06D+00 Dot1= 2.21D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.21D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.50D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05531475 RMS(Int)= 0.01990771 Iteration 2 RMS(Cart)= 0.02426109 RMS(Int)= 0.00222792 Iteration 3 RMS(Cart)= 0.00055418 RMS(Int)= 0.00112801 Iteration 4 RMS(Cart)= 0.00001550 RMS(Int)= 0.00112800 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00112800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.47008 -0.00096 0.00000 0.03950 0.03701 -1.43307 Y4 -3.11503 0.00174 0.00000 0.01343 0.01142 -3.10360 Z4 -2.24221 -0.00492 0.00000 0.03386 0.03365 -2.20856 X8 -1.20227 0.00451 0.00000 0.00197 0.00156 -1.20071 Y8 -3.83704 -0.00023 0.00000 0.00588 0.00633 -3.83072 Z8 2.06892 0.00611 0.00000 -0.05047 -0.04896 2.01997 X15 -6.26441 -0.00788 0.00000 -0.02357 -0.02239 -6.28680 Y15 -6.87298 0.00439 0.00000 -0.00123 -0.00040 -6.87338 Z15 -0.90315 0.00923 0.00000 0.01716 0.01474 -0.88841 X17 -7.69042 0.00433 0.00000 -0.01791 -0.01618 -7.70660 Y17 -5.59484 -0.00591 0.00000 -0.01808 -0.01735 -5.61219 Z17 0.83060 -0.01042 0.00000 -0.00056 0.00057 0.83117 R1 2.05481 0.00132 0.00000 0.02255 0.02255 2.07736 R2 2.05307 -0.00137 0.00000 -0.04020 -0.04020 2.01286 R3 2.86830 0.00239 0.00000 -0.04614 -0.04591 2.82239 R4 2.78757 0.00683 0.00000 -0.06248 -0.06218 2.72539 R5 2.03741 -0.00079 0.00000 0.00822 0.00822 2.04564 R6 2.60674 -0.01396 0.00000 -0.25173 -0.25135 2.35539 R7 2.63280 0.02918 0.00000 0.33517 0.33807 2.97087 R8 2.03020 0.00015 0.00000 0.03388 0.03388 2.06408 R9 2.71325 0.00664 0.00000 0.08903 0.08728 2.80053 R10 2.03251 -0.00063 0.00000 0.01702 0.01702 2.04953 R11 2.52249 0.00421 0.00000 -0.04528 -0.04668 2.47581 R12 2.02497 0.00113 0.00000 -0.02611 -0.02611 1.99886 R13 2.79329 -0.02917 0.00000 -0.13378 -0.13079 2.66250 R14 2.03199 0.00156 0.00000 -0.03152 -0.03152 2.00047 R15 2.74705 0.00630 0.00000 0.13166 0.13368 2.88072 R16 2.72300 0.00604 0.00000 0.04249 0.04251 2.76552 R17 2.02817 0.00016 0.00000 0.00738 0.00738 2.03555 R18 2.03045 -0.00028 0.00000 0.00452 0.00452 2.03498 R19 2.70960 0.01029 0.00000 0.13019 0.13000 2.83960 R20 2.02663 0.00106 0.00000 0.01250 0.01250 2.03912 R21 2.57569 -0.00777 0.00000 -0.06931 -0.06958 2.50612 R22 2.03154 -0.00010 0.00000 -0.00127 -0.00127 2.03027 A1 1.87802 0.00037 0.00000 0.00027 0.00058 1.87860 A2 1.92935 -0.00197 0.00000 -0.02661 -0.02710 1.90225 A3 1.94424 -0.00026 0.00000 0.00117 0.00097 1.94521 A4 1.99563 -0.00012 0.00000 0.03323 0.03348 2.02911 A5 1.94572 -0.00050 0.00000 -0.00854 -0.00914 1.93658 A6 1.77107 0.00246 0.00000 -0.00005 0.00060 1.77167 A7 2.11221 0.00144 0.00000 -0.04700 -0.04706 2.06515 A8 1.87465 0.00117 0.00000 0.05657 0.05727 1.93192 A9 1.66882 0.00027 0.00000 0.02238 0.02112 1.68995 A10 2.13165 -0.00153 0.00000 -0.00401 -0.00453 2.12711 A11 1.72443 -0.00189 0.00000 -0.04165 -0.04141 1.68302 A12 1.85706 0.00024 0.00000 0.01420 0.01267 1.86973 A13 2.18825 -0.00200 0.00000 0.02005 0.02007 2.20832 A14 1.91471 0.00259 0.00000 -0.01885 -0.01920 1.89550 A15 2.17883 -0.00060 0.00000 -0.00240 -0.00233 2.17650 A16 2.15052 0.00268 0.00000 0.00701 0.00688 2.15739 A17 1.95730 -0.00705 0.00000 -0.02676 -0.02642 1.93088 A18 2.17396 0.00438 0.00000 0.01935 0.01912 2.19307 A19 1.88585 0.00089 0.00000 -0.01227 -0.01435 1.87150 A20 2.19459 -0.00131 0.00000 0.02138 0.02225 2.21685 A21 2.20172 0.00044 0.00000 -0.00796 -0.00708 2.19464 A22 1.66660 0.00045 0.00000 0.04087 0.03596 1.70256 A23 1.63498 0.00154 0.00000 -0.08015 -0.07580 1.55919 A24 1.78066 0.00212 0.00000 0.06710 0.06570 1.84636 A25 2.15754 0.00191 0.00000 -0.03059 -0.02956 2.12798 A26 2.20336 -0.00273 0.00000 0.02516 0.02281 2.22617 A27 1.84317 -0.00076 0.00000 -0.01197 -0.01232 1.83086 A28 3.14110 -0.00367 0.00000 -0.10695 -0.10325 3.03785 A29 2.16579 0.00114 0.00000 0.00922 0.00935 2.17514 A30 1.89251 0.00117 0.00000 -0.01595 -0.01661 1.87590 A31 2.22394 -0.00226 0.00000 0.00795 0.00809 2.23203 A32 2.20709 -0.00235 0.00000 0.00417 0.00399 2.21108 A33 1.88683 0.00370 0.00000 0.00086 0.00115 1.88798 A34 2.18919 -0.00134 0.00000 -0.00515 -0.00531 2.18388 A35 2.18953 0.00148 0.00000 -0.00571 -0.00577 2.18376 A36 1.89227 -0.00394 0.00000 0.02387 0.02401 1.91628 A37 2.20114 0.00246 0.00000 -0.01823 -0.01833 2.18281 A38 1.90472 -0.00014 0.00000 0.00693 0.00683 1.91156 A39 2.18669 -0.00010 0.00000 -0.00431 -0.00426 2.18243 A40 2.19172 0.00024 0.00000 -0.00261 -0.00256 2.18916 D1 -0.69150 -0.00104 0.00000 -0.03191 -0.03157 -0.72307 D2 1.87481 0.00008 0.00000 -0.02035 -0.02086 1.85394 D3 -2.50319 0.00069 0.00000 0.01508 0.01545 -2.48774 D4 1.43083 -0.00213 0.00000 -0.02795 -0.02796 1.40287 D5 -2.28605 -0.00101 0.00000 -0.01638 -0.01725 -2.30330 D6 -0.38086 -0.00041 0.00000 0.01905 0.01906 -0.36180 D7 -2.75570 -0.00121 0.00000 -0.02174 -0.02157 -2.77727 D8 -0.18939 -0.00009 0.00000 -0.01018 -0.01086 -0.20025 D9 1.71580 0.00051 0.00000 0.02525 0.02545 1.74125 D10 1.28546 -0.00022 0.00000 0.01103 0.01069 1.29615 D11 -1.91092 0.00005 0.00000 0.00389 0.00362 -1.90729 D12 -0.81269 -0.00018 0.00000 0.01571 0.01550 -0.79719 D13 2.27412 0.00009 0.00000 0.00857 0.00843 2.28255 D14 -2.94429 -0.00126 0.00000 -0.01931 -0.01989 -2.96418 D15 0.14252 -0.00099 0.00000 -0.02645 -0.02696 0.11556 D16 -3.01897 -0.00015 0.00000 0.00022 0.00014 -3.01882 D17 0.17725 0.00004 0.00000 0.02383 0.02407 0.20133 D18 -0.46048 0.00219 0.00000 -0.00500 -0.00468 -0.46515 D19 2.73575 0.00238 0.00000 0.01861 0.01925 2.75500 D20 1.49286 -0.00097 0.00000 -0.05060 -0.05131 1.44155 D21 -1.59410 -0.00079 0.00000 -0.02699 -0.02738 -1.62148 D22 0.57527 0.00139 0.00000 -0.02605 -0.02537 0.54990 D23 -1.56506 0.00024 0.00000 0.02605 0.02705 -1.53801 D24 2.49548 0.00278 0.00000 0.04495 0.04686 2.54234 D25 -0.08818 -0.00041 0.00000 -0.03642 -0.03654 -0.12472 D26 3.00705 0.00017 0.00000 -0.01093 -0.01113 2.99592 D27 3.10768 -0.00017 0.00000 -0.01383 -0.01402 3.09366 D28 -0.08027 0.00041 0.00000 0.01166 0.01139 -0.06888 D29 -0.04396 0.00059 0.00000 0.03464 0.03378 -0.01018 D30 -3.13895 0.00006 0.00000 0.00802 0.00778 -3.13116 D31 3.04198 0.00079 0.00000 0.02690 0.02603 3.06802 D32 -0.05301 0.00026 0.00000 0.00028 0.00004 -0.05297 D33 2.55307 0.00001 0.00000 0.05945 0.06145 2.61452 D34 -1.56067 0.00226 0.00000 0.02142 0.02367 -1.53700 D35 0.30364 0.00213 0.00000 -0.00149 -0.00273 0.30091 D36 -1.38885 0.00171 0.00000 0.05136 0.05185 -1.33700 D37 1.70916 0.00285 0.00000 0.07993 0.08062 1.78978 D38 0.34045 0.00364 0.00000 0.04090 0.04145 0.38191 D39 -2.84473 0.00478 0.00000 0.06948 0.07023 -2.77450 D40 3.08662 -0.00087 0.00000 0.00699 0.00654 3.09317 D41 -0.09855 0.00027 0.00000 0.03556 0.03531 -0.06324 D42 1.54607 -0.00210 0.00000 0.04165 0.04007 1.58615 D43 -1.61811 -0.00200 0.00000 0.03837 0.03613 -1.58199 D44 -0.30582 -0.00326 0.00000 -0.07826 -0.07900 -0.38482 D45 2.81317 -0.00316 0.00000 -0.08154 -0.08294 2.73023 D46 -3.03838 0.00000 0.00000 -0.02623 -0.02507 -3.06345 D47 0.08062 0.00010 0.00000 -0.02950 -0.02902 0.05160 D48 -3.04913 -0.00084 0.00000 -0.01865 -0.01837 -3.06751 D49 0.07922 -0.00090 0.00000 -0.02808 -0.02819 0.05103 D50 0.04701 0.00045 0.00000 0.01116 0.01163 0.05864 D51 -3.10782 0.00040 0.00000 0.00173 0.00182 -3.10601 D52 -0.02848 0.00112 0.00000 0.00751 0.00861 -0.01987 D53 3.12366 0.00021 0.00000 0.00711 0.00741 3.13107 D54 3.10004 0.00105 0.00000 -0.00171 -0.00093 3.09911 D55 -0.03100 0.00014 0.00000 -0.00211 -0.00212 -0.03312 D56 -0.03474 -0.00103 0.00000 0.01261 0.01229 -0.02245 D57 3.09627 -0.00012 0.00000 0.01300 0.01348 3.10975 D58 3.08407 -0.00094 0.00000 0.00952 0.00855 3.09262 D59 -0.06811 -0.00003 0.00000 0.00992 0.00974 -0.05837 Item Value Threshold Converged? Maximum Force 0.029185 0.000450 NO RMS Force 0.004750 0.000300 NO Maximum Displacement 0.322676 0.001800 NO RMS Displacement 0.074292 0.001200 NO Predicted change in Energy=-2.129066D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194827 -1.074453 0.141869 2 1 0 -0.745374 -0.079196 0.267952 3 1 0 -2.245494 -0.974649 0.285766 4 6 0 -0.758349 -1.642356 -1.168719 5 1 0 -0.728148 -0.985473 -2.028607 6 6 0 0.085766 -2.543584 -0.998951 7 1 0 0.654215 -3.056983 -1.777624 8 6 0 -0.635386 -2.027127 1.068921 9 1 0 -0.871952 -2.045042 2.127219 10 6 0 0.122014 -2.892276 0.440964 11 1 0 0.641103 -3.698133 0.888156 12 6 0 -3.402844 -2.864426 -1.781928 13 1 0 -2.118021 -2.343702 -1.530599 14 1 0 -3.188585 -3.319918 -2.713197 15 6 0 -3.326833 -3.637235 -0.470127 16 1 0 -2.756929 -4.539434 -0.323378 17 6 0 -4.078155 -2.969841 0.439836 18 1 0 -4.188164 -3.210183 1.483757 19 6 0 -4.335426 -1.767668 -1.519068 20 1 0 -4.679691 -1.056040 -2.253529 21 6 0 -4.719612 -1.799190 -0.250147 22 1 0 -5.380035 -1.093061 0.218362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099291 0.000000 3 H 1.065162 1.747145 0.000000 4 C 1.493542 2.123126 2.184711 0.000000 5 H 2.221862 2.468971 2.767449 1.082504 0.000000 6 C 2.258259 2.892930 3.089794 1.246419 2.037242 7 H 3.321721 3.874331 4.123349 2.089801 2.503013 8 C 1.442217 2.109048 2.076895 2.273809 3.269301 9 H 2.233363 2.708772 2.534425 3.322390 4.291184 10 C 2.264510 2.948849 3.050651 2.220004 3.233798 11 H 3.288051 3.924751 4.014060 3.227292 4.211992 12 C 3.432250 4.361383 3.030854 2.977052 3.278005 13 H 2.293562 3.201083 2.278099 1.572117 2.006127 14 H 4.143500 5.035753 3.922179 3.332518 3.460065 15 C 3.389372 4.457391 2.971537 3.326362 4.026644 16 H 3.829192 4.928462 3.652439 3.619666 4.433327 17 C 3.463360 4.415065 2.713517 3.920559 4.610149 18 H 3.914342 4.809788 3.194802 4.610569 5.409043 19 C 3.619754 4.351190 2.872998 3.596377 3.726112 20 H 4.228777 4.773986 3.518517 4.110658 3.958568 21 C 3.619811 4.361350 2.662392 4.069396 4.444866 22 H 4.185949 4.744520 3.137501 4.856512 5.167252 6 7 8 9 10 6 C 0.000000 7 H 1.092266 0.000000 8 C 2.250086 3.290364 0.000000 9 H 3.307372 4.312889 1.084564 0.000000 10 C 1.481977 2.287465 1.310140 2.132893 0.000000 11 H 2.280911 2.741829 2.110535 2.560727 1.057752 12 C 3.589762 4.061628 4.060448 4.728450 4.167331 13 H 2.275803 2.873166 3.009307 3.875760 3.034098 14 H 3.776600 3.963779 4.742843 5.515590 4.592568 15 C 3.622369 4.230246 3.493566 3.912509 3.644117 16 H 3.538464 3.993543 3.570872 3.972475 3.403771 17 C 4.426064 5.226858 3.624516 3.739285 4.200885 18 H 4.987451 5.840266 3.767484 3.573354 4.445910 19 C 4.518794 5.160009 4.522754 5.036665 4.997523 20 H 5.147459 5.716714 5.323353 5.887950 5.804173 21 C 4.920009 5.726538 4.297999 4.529548 5.011368 22 H 5.784535 6.652302 4.909951 4.987265 5.793036 11 12 13 14 15 11 H 0.000000 12 C 4.917105 0.000000 13 H 3.911217 1.408933 0.000000 14 H 5.270607 1.058604 1.870199 0.000000 15 C 4.194419 1.524413 2.063748 2.269619 0.000000 16 H 3.704351 2.313055 2.585889 2.717495 1.077166 17 C 4.796123 2.324520 2.848998 3.294770 1.355704 18 H 4.890261 3.376533 3.758008 4.315741 2.177596 19 C 5.855532 1.463449 2.291033 2.269508 2.369139 20 H 6.720245 2.263406 2.956832 2.749515 3.416624 21 C 5.799912 2.283628 2.950309 3.274641 2.316600 22 H 6.594628 3.323880 3.906879 4.284318 3.341029 16 17 18 19 20 16 H 0.000000 17 C 2.189008 0.000000 18 H 2.661030 1.076864 0.000000 19 C 3.406466 2.312729 3.334590 0.000000 20 H 4.422277 3.358377 4.341571 1.079058 0.000000 21 C 3.371413 1.502654 2.297774 1.326179 2.137148 22 H 4.364820 2.294830 2.739340 2.136578 2.569454 21 22 21 C 0.000000 22 H 1.074373 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.134228 0.234175 1.226620 2 1 0 -1.631489 0.165482 2.204604 3 1 0 -0.126643 0.534532 1.397290 4 6 0 -1.324907 -1.052709 0.492972 5 1 0 -1.232036 -1.978228 1.046690 6 6 0 -2.154950 -0.916467 -0.426825 7 1 0 -2.566903 -1.710450 -1.053667 8 6 0 -1.809419 1.164640 0.355791 9 1 0 -1.753694 2.241810 0.469273 10 6 0 -2.421110 0.529458 -0.613149 11 1 0 -2.980772 0.979012 -1.390014 12 6 0 1.424388 -1.076009 -0.648812 13 1 0 0.098923 -1.101603 -0.171760 14 1 0 1.385104 -1.968591 -1.216612 15 6 0 1.154768 0.288619 -1.272456 16 1 0 0.598779 0.447152 -2.181318 17 6 0 1.719665 1.222613 -0.468417 18 1 0 1.660557 2.291630 -0.583942 19 6 0 2.262313 -0.797481 0.518229 20 1 0 2.701189 -1.545631 1.160121 21 6 0 2.428514 0.511664 0.649641 22 1 0 2.976788 0.993867 1.437774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5214938 0.9357149 0.8885527 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.3718332763 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.30D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001106 0.001137 -0.003961 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.503523154 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.9995 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 -0.007693012 0.026741485 -0.005458120 2 1 -0.003299915 -0.004680597 -0.001566408 3 1 -0.013791772 0.004567273 -0.002603327 4 6 -0.047441975 0.145745657 -0.035801946 5 1 -0.012399287 -0.008939551 -0.004362040 6 6 0.097250735 -0.125912518 0.022205489 7 1 -0.003540628 0.007251777 0.009922647 8 6 0.001251213 -0.008747344 0.048484349 9 1 0.003255435 0.001083679 -0.006622232 10 6 0.012458046 -0.011027658 -0.018025595 11 1 0.007820985 -0.010692920 0.002257418 12 6 0.083288791 0.017135450 0.053081193 13 1 -0.080045838 -0.028444133 -0.022760294 14 1 -0.011107899 -0.008719955 -0.015019673 15 6 -0.028512908 0.016562893 -0.009561477 16 1 0.000221106 0.004909637 0.000197784 17 6 -0.003634298 0.007578199 -0.022817138 18 1 0.000033619 0.000968596 -0.002345014 19 6 -0.003881736 -0.000744842 -0.021980917 20 1 0.004311188 -0.002094309 0.001498472 21 6 0.004958538 -0.021973875 0.029542507 22 1 0.000499610 -0.000566942 0.001734324 ------------------------------------------------------------------- Cartesian Forces: Max 0.145745657 RMS 0.034208675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144058042 RMS 0.015872637 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01160 0.01263 0.01392 0.01499 Eigenvalues --- 0.01713 0.01769 0.01832 0.01885 0.02013 Eigenvalues --- 0.02191 0.02363 0.03563 0.03705 0.05094 Eigenvalues --- 0.05483 0.06154 0.06711 0.08025 0.08569 Eigenvalues --- 0.09323 0.10176 0.10955 0.11956 0.15643 Eigenvalues --- 0.15939 0.15976 0.15993 0.15999 0.16022 Eigenvalues --- 0.16098 0.16280 0.17840 0.21495 0.23027 Eigenvalues --- 0.26186 0.29114 0.30607 0.30928 0.31422 Eigenvalues --- 0.31840 0.32317 0.32846 0.33901 0.34900 Eigenvalues --- 0.34928 0.34945 0.34971 0.35080 0.35110 Eigenvalues --- 0.35171 0.35315 0.37716 0.38024 0.42309 Eigenvalues --- 0.44155 0.49600 0.49997 0.50000 0.50000 Eigenvalues --- 0.50000 0.50002 0.50071 0.56738 0.93684 Eigenvalues --- 0.99544 RFO step: Lambda=-3.09295859D-02 EMin= 2.88272033D-05 Quartic linear search produced a step of -0.54715. Iteration 1 RMS(Cart)= 0.00494887 RMS(Int)= 0.04368391 Iteration 2 RMS(Cart)= 0.00079408 RMS(Int)= 0.04301548 Iteration 3 RMS(Cart)= 0.00076371 RMS(Int)= 0.04236952 Iteration 4 RMS(Cart)= 0.00073539 RMS(Int)= 0.04174472 Iteration 5 RMS(Cart)= 0.00070894 RMS(Int)= 0.04113986 Iteration 6 RMS(Cart)= 0.00068419 RMS(Int)= 0.04055382 Iteration 7 RMS(Cart)= 0.00066099 RMS(Int)= 0.03998558 Iteration 8 RMS(Cart)= 0.00063922 RMS(Int)= 0.03943417 Iteration 9 RMS(Cart)= 0.00061875 RMS(Int)= 0.03889873 Iteration 10 RMS(Cart)= 0.00059948 RMS(Int)= 0.03837844 Iteration 11 RMS(Cart)= 0.00058132 RMS(Int)= 0.03787255 Iteration 12 RMS(Cart)= 0.00056418 RMS(Int)= 0.03738035 Iteration 13 RMS(Cart)= 0.00054798 RMS(Int)= 0.03690118 Iteration 14 RMS(Cart)= 0.00053266 RMS(Int)= 0.03643444 Iteration 15 RMS(Cart)= 0.00051814 RMS(Int)= 0.03597956 Iteration 16 RMS(Cart)= 0.00050438 RMS(Int)= 0.03553600 Iteration 17 RMS(Cart)= 0.00049132 RMS(Int)= 0.03510327 Iteration 18 RMS(Cart)= 0.00047890 RMS(Int)= 0.03468090 Iteration 19 RMS(Cart)= 0.00046710 RMS(Int)= 0.03426844 Iteration 20 RMS(Cart)= 0.00045585 RMS(Int)= 0.03386549 Iteration 21 RMS(Cart)= 0.00044514 RMS(Int)= 0.03347165 Iteration 22 RMS(Cart)= 0.00043492 RMS(Int)= 0.03308657 Iteration 23 RMS(Cart)= 0.00042517 RMS(Int)= 0.03270989 Iteration 24 RMS(Cart)= 0.00041585 RMS(Int)= 0.03234129 Iteration 25 RMS(Cart)= 0.00040693 RMS(Int)= 0.03198047 Iteration 26 RMS(Cart)= 0.00039840 RMS(Int)= 0.03162713 Iteration 27 RMS(Cart)= 0.00039023 RMS(Int)= 0.03128099 Iteration 28 RMS(Cart)= 0.00038240 RMS(Int)= 0.03094180 Iteration 29 RMS(Cart)= 0.00037488 RMS(Int)= 0.03060931 Iteration 30 RMS(Cart)= 0.00036767 RMS(Int)= 0.03028329 Iteration 31 RMS(Cart)= 0.00036074 RMS(Int)= 0.02996350 Iteration 32 RMS(Cart)= 0.00035407 RMS(Int)= 0.02964975 Iteration 33 RMS(Cart)= 0.00034767 RMS(Int)= 0.02934182 Iteration 34 RMS(Cart)= 0.00034150 RMS(Int)= 0.02903953 Iteration 35 RMS(Cart)= 0.00018094 RMS(Int)= 0.02887964 Iteration 36 RMS(Cart)= 0.00017924 RMS(Int)= 0.02872130 Iteration 37 RMS(Cart)= 0.00017759 RMS(Int)= 0.02856449 Iteration 38 RMS(Cart)= 0.00017596 RMS(Int)= 0.02840918 Iteration 39 RMS(Cart)= 0.00017437 RMS(Int)= 0.02825535 Iteration 40 RMS(Cart)= 0.00017280 RMS(Int)= 0.02810296 Iteration 41 RMS(Cart)= 0.00017127 RMS(Int)= 0.02795201 Iteration 42 RMS(Cart)= 0.00016976 RMS(Int)= 0.02780246 Iteration 43 RMS(Cart)= 0.00016829 RMS(Int)= 0.02765428 Iteration 44 RMS(Cart)= 0.00016684 RMS(Int)= 0.02750746 Iteration 45 RMS(Cart)= 0.00016541 RMS(Int)= 0.02736198 Iteration 46 RMS(Cart)= 0.00016402 RMS(Int)= 0.02721781 Iteration 47 RMS(Cart)= 0.00016265 RMS(Int)= 0.02707492 Iteration 48 RMS(Cart)= 0.00016130 RMS(Int)= 0.02693331 Iteration 49 RMS(Cart)= 0.00015998 RMS(Int)= 0.02679295 Iteration 50 RMS(Cart)= 0.00015868 RMS(Int)= 0.02665382 Iteration 51 RMS(Cart)= 0.00015740 RMS(Int)= 0.02651590 Iteration 52 RMS(Cart)= 0.00015614 RMS(Int)= 0.02637918 Iteration 53 RMS(Cart)= 0.00015491 RMS(Int)= 0.02624362 Iteration 54 RMS(Cart)= 0.00015370 RMS(Int)= 0.02610923 Iteration 55 RMS(Cart)= 0.00015224 RMS(Int)= 0.02597616 Iteration 56 RMS(Cart)= 0.00015047 RMS(Int)= 0.02584466 Iteration 57 RMS(Cart)= 0.00014873 RMS(Int)= 0.02571469 Iteration 58 RMS(Cart)= 0.00014703 RMS(Int)= 0.02558622 Iteration 59 RMS(Cart)= 0.00014535 RMS(Int)= 0.02545922 Iteration 60 RMS(Cart)= 0.00014371 RMS(Int)= 0.02533368 Iteration 61 RMS(Cart)= 0.00014209 RMS(Int)= 0.02520955 Iteration 62 RMS(Cart)= 0.00014050 RMS(Int)= 0.02508683 Iteration 63 RMS(Cart)= 0.00013894 RMS(Int)= 0.02496547 Iteration 64 RMS(Cart)= 0.00013741 RMS(Int)= 0.02484547 Iteration 65 RMS(Cart)= 0.00013591 RMS(Int)= 0.02472679 Iteration 66 RMS(Cart)= 0.00013442 RMS(Int)= 0.02460941 Iteration 67 RMS(Cart)= 0.00013297 RMS(Int)= 0.02449331 Iteration 68 RMS(Cart)= 0.00013154 RMS(Int)= 0.02437847 Iteration 69 RMS(Cart)= 0.00013013 RMS(Int)= 0.02426486 Iteration 70 RMS(Cart)= 0.00012875 RMS(Int)= 0.02415247 Iteration 71 RMS(Cart)= 0.00012738 RMS(Int)= 0.02404127 Iteration 72 RMS(Cart)= 0.00012604 RMS(Int)= 0.02393125 Iteration 73 RMS(Cart)= 0.00012473 RMS(Int)= 0.02382239 Iteration 74 RMS(Cart)= 0.00012343 RMS(Int)= 0.02371466 Iteration 75 RMS(Cart)= 0.00012215 RMS(Int)= 0.02360804 Iteration 76 RMS(Cart)= 0.00012090 RMS(Int)= 0.02350253 Iteration 77 RMS(Cart)= 0.00011966 RMS(Int)= 0.02339810 Iteration 78 RMS(Cart)= 0.00011844 RMS(Int)= 0.02329473 Iteration 79 RMS(Cart)= 0.00011724 RMS(Int)= 0.02319241 Iteration 80 RMS(Cart)= 0.00011606 RMS(Int)= 0.02309112 Iteration 81 RMS(Cart)= 0.00011489 RMS(Int)= 0.02299084 Iteration 82 RMS(Cart)= 0.00011374 RMS(Int)= 0.02289156 Iteration 83 RMS(Cart)= 0.00011261 RMS(Int)= 0.02279326 Iteration 84 RMS(Cart)= 0.00011149 RMS(Int)= 0.02269593 Iteration 85 RMS(Cart)= 0.00011039 RMS(Int)= 0.02259955 Iteration 86 RMS(Cart)= 0.00010931 RMS(Int)= 0.02250410 Iteration 87 RMS(Cart)= 0.00010823 RMS(Int)= 0.02240956 Iteration 88 RMS(Cart)= 0.00010717 RMS(Int)= 0.02231593 Iteration 89 RMS(Cart)= 0.00010613 RMS(Int)= 0.02222318 Iteration 90 RMS(Cart)= 0.00010509 RMS(Int)= 0.02213130 Iteration 91 RMS(Cart)= 0.00010406 RMS(Int)= 0.02204027 Iteration 92 RMS(Cart)= 0.00010305 RMS(Int)= 0.02195005 Iteration 93 RMS(Cart)= 0.00010204 RMS(Int)= 0.02186063 Iteration 94 RMS(Cart)= 0.00003204 RMS(Int)= 0.02183272 Iteration 95 RMS(Cart)= 0.00003192 RMS(Int)= 0.02180491 Iteration 96 RMS(Cart)= 0.00003181 RMS(Int)= 0.02177719 Iteration 97 RMS(Cart)= 0.00003169 RMS(Int)= 0.02174957 Iteration 98 RMS(Cart)= 0.00003157 RMS(Int)= 0.02172204 Iteration 99 RMS(Cart)= 0.00003146 RMS(Int)= 0.02169461 Iteration100 RMS(Cart)= 0.00003135 RMS(Int)= 0.02166727 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00464802 RMS(Int)= 0.03927813 Iteration 2 RMS(Cart)= 0.00067570 RMS(Int)= 0.03871335 Iteration 3 RMS(Cart)= 0.00065396 RMS(Int)= 0.03816529 Iteration 4 RMS(Cart)= 0.00063350 RMS(Int)= 0.03763310 Iteration 5 RMS(Cart)= 0.00061422 RMS(Int)= 0.03711596 Iteration 6 RMS(Cart)= 0.00059603 RMS(Int)= 0.03661313 Iteration 7 RMS(Cart)= 0.00057884 RMS(Int)= 0.03612391 Iteration 8 RMS(Cart)= 0.00056258 RMS(Int)= 0.03564766 Iteration 9 RMS(Cart)= 0.00054718 RMS(Int)= 0.03518377 Iteration 10 RMS(Cart)= 0.00053257 RMS(Int)= 0.03473168 Iteration 11 RMS(Cart)= 0.00051871 RMS(Int)= 0.03429085 Iteration 12 RMS(Cart)= 0.00050554 RMS(Int)= 0.03386080 Iteration 13 RMS(Cart)= 0.00049301 RMS(Int)= 0.03344107 Iteration 14 RMS(Cart)= 0.00048107 RMS(Int)= 0.03303120 Iteration 15 RMS(Cart)= 0.00046970 RMS(Int)= 0.03263080 Iteration 16 RMS(Cart)= 0.00045885 RMS(Int)= 0.03223949 Iteration 17 RMS(Cart)= 0.00044850 RMS(Int)= 0.03185689 Iteration 18 RMS(Cart)= 0.00043860 RMS(Int)= 0.03148267 Iteration 19 RMS(Cart)= 0.00042913 RMS(Int)= 0.03111650 Iteration 20 RMS(Cart)= 0.00042007 RMS(Int)= 0.03075808 Iteration 21 RMS(Cart)= 0.00041139 RMS(Int)= 0.03040712 Iteration 22 RMS(Cart)= 0.00040307 RMS(Int)= 0.03006334 Iteration 23 RMS(Cart)= 0.00039508 RMS(Int)= 0.02972650 Iteration 24 RMS(Cart)= 0.00038742 RMS(Int)= 0.02939633 Iteration 25 RMS(Cart)= 0.00038005 RMS(Int)= 0.02907261 Iteration 26 RMS(Cart)= 0.00037297 RMS(Int)= 0.02875512 Iteration 27 RMS(Cart)= 0.00036616 RMS(Int)= 0.02844364 Iteration 28 RMS(Cart)= 0.00035960 RMS(Int)= 0.02813798 Iteration 29 RMS(Cart)= 0.00035328 RMS(Int)= 0.02783795 Iteration 30 RMS(Cart)= 0.00034719 RMS(Int)= 0.02754336 Iteration 31 RMS(Cart)= 0.00034034 RMS(Int)= 0.02725476 Iteration 32 RMS(Cart)= 0.00033261 RMS(Int)= 0.02697278 Iteration 33 RMS(Cart)= 0.00032515 RMS(Int)= 0.02669718 Iteration 34 RMS(Cart)= 0.00031795 RMS(Int)= 0.02642773 Iteration 35 RMS(Cart)= 0.00031101 RMS(Int)= 0.02616422 Iteration 36 RMS(Cart)= 0.00030430 RMS(Int)= 0.02590645 Iteration 37 RMS(Cart)= 0.00029781 RMS(Int)= 0.02565422 Iteration 38 RMS(Cart)= 0.00029155 RMS(Int)= 0.02540734 Iteration 39 RMS(Cart)= 0.00028548 RMS(Int)= 0.02516564 Iteration 40 RMS(Cart)= 0.00027962 RMS(Int)= 0.02492895 Iteration 41 RMS(Cart)= 0.00014109 RMS(Int)= 0.02480963 Iteration 42 RMS(Cart)= 0.00013957 RMS(Int)= 0.02469161 Iteration 43 RMS(Cart)= 0.00013807 RMS(Int)= 0.02457487 Iteration 44 RMS(Cart)= 0.00013660 RMS(Int)= 0.02445938 Iteration 45 RMS(Cart)= 0.00013515 RMS(Int)= 0.02434513 Iteration 46 RMS(Cart)= 0.00013373 RMS(Int)= 0.02423210 Iteration 47 RMS(Cart)= 0.00013233 RMS(Int)= 0.02412025 Iteration 48 RMS(Cart)= 0.00013095 RMS(Int)= 0.02400958 Iteration 49 RMS(Cart)= 0.00012960 RMS(Int)= 0.02390006 Iteration 50 RMS(Cart)= 0.00012827 RMS(Int)= 0.02379167 Iteration 51 RMS(Cart)= 0.00012696 RMS(Int)= 0.02368440 Iteration 52 RMS(Cart)= 0.00012567 RMS(Int)= 0.02357823 Iteration 53 RMS(Cart)= 0.00012440 RMS(Int)= 0.02347314 Iteration 54 RMS(Cart)= 0.00012315 RMS(Int)= 0.02336911 Iteration 55 RMS(Cart)= 0.00012193 RMS(Int)= 0.02326612 Iteration 56 RMS(Cart)= 0.00012072 RMS(Int)= 0.02316417 Iteration 57 RMS(Cart)= 0.00011953 RMS(Int)= 0.02306323 Iteration 58 RMS(Cart)= 0.00011836 RMS(Int)= 0.02296328 Iteration 59 RMS(Cart)= 0.00011720 RMS(Int)= 0.02286431 Iteration 60 RMS(Cart)= 0.00011607 RMS(Int)= 0.02276631 Iteration 61 RMS(Cart)= 0.00011495 RMS(Int)= 0.02266926 Iteration 62 RMS(Cart)= 0.00011385 RMS(Int)= 0.02257315 Iteration 63 RMS(Cart)= 0.00011277 RMS(Int)= 0.02247796 Iteration 64 RMS(Cart)= 0.00011170 RMS(Int)= 0.02238368 Iteration 65 RMS(Cart)= 0.00011065 RMS(Int)= 0.02229029 Iteration 66 RMS(Cart)= 0.00010961 RMS(Int)= 0.02219778 Iteration 67 RMS(Cart)= 0.00010859 RMS(Int)= 0.02210615 Iteration 68 RMS(Cart)= 0.00010759 RMS(Int)= 0.02201536 Iteration 69 RMS(Cart)= 0.00010660 RMS(Int)= 0.02192542 Iteration 70 RMS(Cart)= 0.00010562 RMS(Int)= 0.02183631 Iteration 71 RMS(Cart)= 0.00010466 RMS(Int)= 0.02174802 Iteration 72 RMS(Cart)= 0.00010371 RMS(Int)= 0.02166053 Iteration 73 RMS(Cart)= 0.00010277 RMS(Int)= 0.02157384 Iteration 74 RMS(Cart)= 0.00010185 RMS(Int)= 0.02148793 Iteration 75 RMS(Cart)= 0.00010094 RMS(Int)= 0.02140279 Iteration 76 RMS(Cart)= 0.00010005 RMS(Int)= 0.02131842 Iteration 77 RMS(Cart)= 0.00009917 RMS(Int)= 0.02123479 Iteration 78 RMS(Cart)= 0.00009829 RMS(Int)= 0.02115191 Iteration 79 RMS(Cart)= 0.00009744 RMS(Int)= 0.02106975 Iteration 80 RMS(Cart)= 0.00009659 RMS(Int)= 0.02098832 Iteration 81 RMS(Cart)= 0.00009575 RMS(Int)= 0.02090759 Iteration 82 RMS(Cart)= 0.00009493 RMS(Int)= 0.02082756 Iteration 83 RMS(Cart)= 0.00009411 RMS(Int)= 0.02074823 Iteration 84 RMS(Cart)= 0.00009331 RMS(Int)= 0.02066957 Iteration 85 RMS(Cart)= 0.00009252 RMS(Int)= 0.02059159 Iteration 86 RMS(Cart)= 0.00009174 RMS(Int)= 0.02051427 Iteration 87 RMS(Cart)= 0.00009097 RMS(Int)= 0.02043761 Iteration 88 RMS(Cart)= 0.00009021 RMS(Int)= 0.02036158 Iteration 89 RMS(Cart)= 0.00008946 RMS(Int)= 0.02028620 Iteration 90 RMS(Cart)= 0.00008872 RMS(Int)= 0.02021145 Iteration 91 RMS(Cart)= 0.00008799 RMS(Int)= 0.02013731 Iteration 92 RMS(Cart)= 0.00008726 RMS(Int)= 0.02006379 Iteration 93 RMS(Cart)= 0.00008655 RMS(Int)= 0.01999087 Iteration 94 RMS(Cart)= 0.00008585 RMS(Int)= 0.01991855 Iteration 95 RMS(Cart)= 0.00008515 RMS(Int)= 0.01984681 Iteration 96 RMS(Cart)= 0.00008447 RMS(Int)= 0.01977566 Iteration 97 RMS(Cart)= 0.00008379 RMS(Int)= 0.01970508 Iteration 98 RMS(Cart)= 0.00008312 RMS(Int)= 0.01963507 Iteration 99 RMS(Cart)= 0.00008246 RMS(Int)= 0.01956562 Iteration100 RMS(Cart)= 0.00008181 RMS(Int)= 0.01949672 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00445866 RMS(Int)= 0.03508927 Iteration 2 RMS(Cart)= 0.00058119 RMS(Int)= 0.03461737 Iteration 3 RMS(Cart)= 0.00056570 RMS(Int)= 0.03415771 Iteration 4 RMS(Cart)= 0.00055099 RMS(Int)= 0.03370973 Iteration 5 RMS(Cart)= 0.00053701 RMS(Int)= 0.03327292 Iteration 6 RMS(Cart)= 0.00052370 RMS(Int)= 0.03284679 Iteration 7 RMS(Cart)= 0.00051103 RMS(Int)= 0.03243089 Iteration 8 RMS(Cart)= 0.00049894 RMS(Int)= 0.03202478 Iteration 9 RMS(Cart)= 0.00048740 RMS(Int)= 0.03162807 Iteration 10 RMS(Cart)= 0.00047638 RMS(Int)= 0.03124038 Iteration 11 RMS(Cart)= 0.00046584 RMS(Int)= 0.03086134 Iteration 12 RMS(Cart)= 0.00045576 RMS(Int)= 0.03049063 Iteration 13 RMS(Cart)= 0.00044611 RMS(Int)= 0.03012792 Iteration 14 RMS(Cart)= 0.00043685 RMS(Int)= 0.02977292 Iteration 15 RMS(Cart)= 0.00042798 RMS(Int)= 0.02942533 Iteration 16 RMS(Cart)= 0.00041855 RMS(Int)= 0.02908557 Iteration 17 RMS(Cart)= 0.00040801 RMS(Int)= 0.02875441 Iteration 18 RMS(Cart)= 0.00039790 RMS(Int)= 0.02843152 Iteration 19 RMS(Cart)= 0.00038818 RMS(Int)= 0.02811658 Iteration 20 RMS(Cart)= 0.00037883 RMS(Int)= 0.02780928 Iteration 21 RMS(Cart)= 0.00036984 RMS(Int)= 0.02750932 Iteration 22 RMS(Cart)= 0.00036119 RMS(Int)= 0.02721643 Iteration 23 RMS(Cart)= 0.00035285 RMS(Int)= 0.02693035 Iteration 24 RMS(Cart)= 0.00034481 RMS(Int)= 0.02665084 Iteration 25 RMS(Cart)= 0.00033707 RMS(Int)= 0.02637765 Iteration 26 RMS(Cart)= 0.00032959 RMS(Int)= 0.02611056 Iteration 27 RMS(Cart)= 0.00032238 RMS(Int)= 0.02584936 Iteration 28 RMS(Cart)= 0.00031541 RMS(Int)= 0.02559385 Iteration 29 RMS(Cart)= 0.00030868 RMS(Int)= 0.02534383 Iteration 30 RMS(Cart)= 0.00030218 RMS(Int)= 0.02509912 Iteration 31 RMS(Cart)= 0.00029589 RMS(Int)= 0.02485953 Iteration 32 RMS(Cart)= 0.00028980 RMS(Int)= 0.02462491 Iteration 33 RMS(Cart)= 0.00028392 RMS(Int)= 0.02439510 Iteration 34 RMS(Cart)= 0.00027821 RMS(Int)= 0.02416993 Iteration 35 RMS(Cart)= 0.00027269 RMS(Int)= 0.02394926 Iteration 36 RMS(Cart)= 0.00026734 RMS(Int)= 0.02373296 Iteration 37 RMS(Cart)= 0.00026215 RMS(Int)= 0.02352088 Iteration 38 RMS(Cart)= 0.00025713 RMS(Int)= 0.02331290 Iteration 39 RMS(Cart)= 0.00025225 RMS(Int)= 0.02310890 Iteration 40 RMS(Cart)= 0.00024751 RMS(Int)= 0.02290875 Iteration 41 RMS(Cart)= 0.00024292 RMS(Int)= 0.02271235 Iteration 42 RMS(Cart)= 0.00023846 RMS(Int)= 0.02251958 Iteration 43 RMS(Cart)= 0.00023412 RMS(Int)= 0.02233034 Iteration 44 RMS(Cart)= 0.00022991 RMS(Int)= 0.02214453 Iteration 45 RMS(Cart)= 0.00022582 RMS(Int)= 0.02196205 Iteration 46 RMS(Cart)= 0.00022184 RMS(Int)= 0.02178280 Iteration 47 RMS(Cart)= 0.00021797 RMS(Int)= 0.02160671 Iteration 48 RMS(Cart)= 0.00010363 RMS(Int)= 0.02152305 Iteration 49 RMS(Cart)= 0.00010274 RMS(Int)= 0.02144011 Iteration 50 RMS(Cart)= 0.00010185 RMS(Int)= 0.02135789 Iteration 51 RMS(Cart)= 0.00010098 RMS(Int)= 0.02127638 Iteration 52 RMS(Cart)= 0.00010012 RMS(Int)= 0.02119557 Iteration 53 RMS(Cart)= 0.00009927 RMS(Int)= 0.02111545 Iteration 54 RMS(Cart)= 0.00009843 RMS(Int)= 0.02103601 Iteration 55 RMS(Cart)= 0.00009761 RMS(Int)= 0.02095724 Iteration 56 RMS(Cart)= 0.00009679 RMS(Int)= 0.02087913 Iteration 57 RMS(Cart)= 0.00009599 RMS(Int)= 0.02080168 Iteration 58 RMS(Cart)= 0.00009519 RMS(Int)= 0.02072487 Iteration 59 RMS(Cart)= 0.00009441 RMS(Int)= 0.02064870 Iteration 60 RMS(Cart)= 0.00009364 RMS(Int)= 0.02057316 Iteration 61 RMS(Cart)= 0.00009287 RMS(Int)= 0.02049823 Iteration 62 RMS(Cart)= 0.00009212 RMS(Int)= 0.02042392 Iteration 63 RMS(Cart)= 0.00009138 RMS(Int)= 0.02035022 Iteration 64 RMS(Cart)= 0.00009064 RMS(Int)= 0.02027710 Iteration 65 RMS(Cart)= 0.00008992 RMS(Int)= 0.02020458 Iteration 66 RMS(Cart)= 0.00008920 RMS(Int)= 0.02013264 Iteration 67 RMS(Cart)= 0.00008850 RMS(Int)= 0.02006127 Iteration 68 RMS(Cart)= 0.00008780 RMS(Int)= 0.01999047 Iteration 69 RMS(Cart)= 0.00008711 RMS(Int)= 0.01992023 Iteration 70 RMS(Cart)= 0.00008643 RMS(Int)= 0.01985054 Iteration 71 RMS(Cart)= 0.00008576 RMS(Int)= 0.01978140 Iteration 72 RMS(Cart)= 0.00008509 RMS(Int)= 0.01971279 Iteration 73 RMS(Cart)= 0.00008444 RMS(Int)= 0.01964472 Iteration 74 RMS(Cart)= 0.00008379 RMS(Int)= 0.01957717 Iteration 75 RMS(Cart)= 0.00008315 RMS(Int)= 0.01951015 Iteration 76 RMS(Cart)= 0.00008252 RMS(Int)= 0.01944363 Iteration 77 RMS(Cart)= 0.00008189 RMS(Int)= 0.01937763 Iteration 78 RMS(Cart)= 0.00008127 RMS(Int)= 0.01931212 Iteration 79 RMS(Cart)= 0.00008066 RMS(Int)= 0.01924711 Iteration 80 RMS(Cart)= 0.00008006 RMS(Int)= 0.01918258 Iteration 81 RMS(Cart)= 0.00007947 RMS(Int)= 0.01911854 Iteration 82 RMS(Cart)= 0.00007888 RMS(Int)= 0.01905498 Iteration 83 RMS(Cart)= 0.00007830 RMS(Int)= 0.01899189 Iteration 84 RMS(Cart)= 0.00007772 RMS(Int)= 0.01892927 Iteration 85 RMS(Cart)= 0.00007715 RMS(Int)= 0.01886710 Iteration 86 RMS(Cart)= 0.00007659 RMS(Int)= 0.01880539 Iteration 87 RMS(Cart)= 0.00007604 RMS(Int)= 0.01874414 Iteration 88 RMS(Cart)= 0.00007549 RMS(Int)= 0.01868332 Iteration 89 RMS(Cart)= 0.00007495 RMS(Int)= 0.01862295 Iteration 90 RMS(Cart)= 0.00007441 RMS(Int)= 0.01856301 Iteration 91 RMS(Cart)= 0.00007388 RMS(Int)= 0.01850350 Iteration 92 RMS(Cart)= 0.00007335 RMS(Int)= 0.01844442 Iteration 93 RMS(Cart)= 0.00007284 RMS(Int)= 0.01838576 Iteration 94 RMS(Cart)= 0.00007232 RMS(Int)= 0.01832751 Iteration 95 RMS(Cart)= 0.00007182 RMS(Int)= 0.01826968 Iteration 96 RMS(Cart)= 0.00007131 RMS(Int)= 0.01821225 Iteration 97 RMS(Cart)= 0.00007082 RMS(Int)= 0.01815522 Iteration 98 RMS(Cart)= 0.00007033 RMS(Int)= 0.01809859 Iteration 99 RMS(Cart)= 0.00006984 RMS(Int)= 0.01804235 Iteration100 RMS(Cart)= 0.00006936 RMS(Int)= 0.01798651 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00439521 RMS(Int)= 0.03120524 Iteration 2 RMS(Cart)= 0.00050096 RMS(Int)= 0.03081989 Iteration 3 RMS(Cart)= 0.00048737 RMS(Int)= 0.03044505 Iteration 4 RMS(Cart)= 0.00047436 RMS(Int)= 0.03008029 Iteration 5 RMS(Cart)= 0.00046190 RMS(Int)= 0.02972516 Iteration 6 RMS(Cart)= 0.00044995 RMS(Int)= 0.02937928 Iteration 7 RMS(Cart)= 0.00043850 RMS(Int)= 0.02904225 Iteration 8 RMS(Cart)= 0.00042751 RMS(Int)= 0.02871373 Iteration 9 RMS(Cart)= 0.00041695 RMS(Int)= 0.02839337 Iteration 10 RMS(Cart)= 0.00040680 RMS(Int)= 0.02808086 Iteration 11 RMS(Cart)= 0.00039704 RMS(Int)= 0.02777589 Iteration 12 RMS(Cart)= 0.00038765 RMS(Int)= 0.02747818 Iteration 13 RMS(Cart)= 0.00037861 RMS(Int)= 0.02718746 Iteration 14 RMS(Cart)= 0.00036991 RMS(Int)= 0.02690346 Iteration 15 RMS(Cart)= 0.00036152 RMS(Int)= 0.02662595 Iteration 16 RMS(Cart)= 0.00035342 RMS(Int)= 0.02635469 Iteration 17 RMS(Cart)= 0.00034562 RMS(Int)= 0.02608946 Iteration 18 RMS(Cart)= 0.00033808 RMS(Int)= 0.02583005 Iteration 19 RMS(Cart)= 0.00033081 RMS(Int)= 0.02557626 Iteration 20 RMS(Cart)= 0.00032378 RMS(Int)= 0.02532789 Iteration 21 RMS(Cart)= 0.00031698 RMS(Int)= 0.02508478 Iteration 22 RMS(Cart)= 0.00031041 RMS(Int)= 0.02484673 Iteration 23 RMS(Cart)= 0.00030405 RMS(Int)= 0.02461360 Iteration 24 RMS(Cart)= 0.00029790 RMS(Int)= 0.02438521 Iteration 25 RMS(Cart)= 0.00029194 RMS(Int)= 0.02416142 Iteration 26 RMS(Cart)= 0.00028617 RMS(Int)= 0.02394208 Iteration 27 RMS(Cart)= 0.00028058 RMS(Int)= 0.02372706 Iteration 28 RMS(Cart)= 0.00027516 RMS(Int)= 0.02351621 Iteration 29 RMS(Cart)= 0.00026990 RMS(Int)= 0.02330943 Iteration 30 RMS(Cart)= 0.00026480 RMS(Int)= 0.02310657 Iteration 31 RMS(Cart)= 0.00025986 RMS(Int)= 0.02290753 Iteration 32 RMS(Cart)= 0.00025505 RMS(Int)= 0.02271219 Iteration 33 RMS(Cart)= 0.00025039 RMS(Int)= 0.02252045 Iteration 34 RMS(Cart)= 0.00024586 RMS(Int)= 0.02233220 Iteration 35 RMS(Cart)= 0.00024146 RMS(Int)= 0.02214734 Iteration 36 RMS(Cart)= 0.00023718 RMS(Int)= 0.02196578 Iteration 37 RMS(Cart)= 0.00023302 RMS(Int)= 0.02178742 Iteration 38 RMS(Cart)= 0.00022897 RMS(Int)= 0.02161219 Iteration 39 RMS(Cart)= 0.00022503 RMS(Int)= 0.02143998 Iteration 40 RMS(Cart)= 0.00022120 RMS(Int)= 0.02127073 Iteration 41 RMS(Cart)= 0.00021747 RMS(Int)= 0.02110435 Iteration 42 RMS(Cart)= 0.00021384 RMS(Int)= 0.02094076 Iteration 43 RMS(Cart)= 0.00021030 RMS(Int)= 0.02077990 Iteration 44 RMS(Cart)= 0.00020686 RMS(Int)= 0.02062169 Iteration 45 RMS(Cart)= 0.00020350 RMS(Int)= 0.02046606 Iteration 46 RMS(Cart)= 0.00020023 RMS(Int)= 0.02031295 Iteration 47 RMS(Cart)= 0.00019704 RMS(Int)= 0.02016230 Iteration 48 RMS(Cart)= 0.00019393 RMS(Int)= 0.02001404 Iteration 49 RMS(Cart)= 0.00019090 RMS(Int)= 0.01986812 Iteration 50 RMS(Cart)= 0.00018794 RMS(Int)= 0.01972447 Iteration 51 RMS(Cart)= 0.00018505 RMS(Int)= 0.01958304 Iteration 52 RMS(Cart)= 0.00018223 RMS(Int)= 0.01944379 Iteration 53 RMS(Cart)= 0.00017947 RMS(Int)= 0.01930665 Iteration 54 RMS(Cart)= 0.00017679 RMS(Int)= 0.01917158 Iteration 55 RMS(Cart)= 0.00017416 RMS(Int)= 0.01903852 Iteration 56 RMS(Cart)= 0.00017160 RMS(Int)= 0.01890744 Iteration 57 RMS(Cart)= 0.00016909 RMS(Int)= 0.01877829 Iteration 58 RMS(Cart)= 0.00016664 RMS(Int)= 0.01865102 Iteration 59 RMS(Cart)= 0.00016425 RMS(Int)= 0.01852558 Iteration 60 RMS(Cart)= 0.00016191 RMS(Int)= 0.01840195 Iteration 61 RMS(Cart)= 0.00007115 RMS(Int)= 0.01834764 Iteration 62 RMS(Cart)= 0.00007068 RMS(Int)= 0.01829370 Iteration 63 RMS(Cart)= 0.00007022 RMS(Int)= 0.01824010 Iteration 64 RMS(Cart)= 0.00006976 RMS(Int)= 0.01818686 Iteration 65 RMS(Cart)= 0.00006931 RMS(Int)= 0.01813397 Iteration 66 RMS(Cart)= 0.00006887 RMS(Int)= 0.01808141 Iteration 67 RMS(Cart)= 0.00006842 RMS(Int)= 0.01802920 Iteration 68 RMS(Cart)= 0.00006798 RMS(Int)= 0.01797732 Iteration 69 RMS(Cart)= 0.00006755 RMS(Int)= 0.01792578 Iteration 70 RMS(Cart)= 0.00006712 RMS(Int)= 0.01787456 Iteration 71 RMS(Cart)= 0.00006670 RMS(Int)= 0.01782367 Iteration 72 RMS(Cart)= 0.00006628 RMS(Int)= 0.01777311 Iteration 73 RMS(Cart)= 0.00006586 RMS(Int)= 0.01772286 Iteration 74 RMS(Cart)= 0.00006545 RMS(Int)= 0.01767293 Iteration 75 RMS(Cart)= 0.00006504 RMS(Int)= 0.01762331 Iteration 76 RMS(Cart)= 0.00006464 RMS(Int)= 0.01757401 Iteration 77 RMS(Cart)= 0.00006424 RMS(Int)= 0.01752501 Iteration 78 RMS(Cart)= 0.00006384 RMS(Int)= 0.01747631 Iteration 79 RMS(Cart)= 0.00006345 RMS(Int)= 0.01742792 Iteration 80 RMS(Cart)= 0.00006306 RMS(Int)= 0.01737982 Iteration 81 RMS(Cart)= 0.00006267 RMS(Int)= 0.01733202 Iteration 82 RMS(Cart)= 0.00006229 RMS(Int)= 0.01728451 Iteration 83 RMS(Cart)= 0.00006191 RMS(Int)= 0.01723729 Iteration 84 RMS(Cart)= 0.00006154 RMS(Int)= 0.01719036 Iteration 85 RMS(Cart)= 0.00006117 RMS(Int)= 0.01714371 Iteration 86 RMS(Cart)= 0.00006080 RMS(Int)= 0.01709734 Iteration 87 RMS(Cart)= 0.00006044 RMS(Int)= 0.01705125 Iteration 88 RMS(Cart)= 0.00006008 RMS(Int)= 0.01700544 Iteration 89 RMS(Cart)= 0.00005972 RMS(Int)= 0.01695990 Iteration 90 RMS(Cart)= 0.00005937 RMS(Int)= 0.01691463 Iteration 91 RMS(Cart)= 0.00005902 RMS(Int)= 0.01686963 Iteration 92 RMS(Cart)= 0.00005867 RMS(Int)= 0.01682490 Iteration 93 RMS(Cart)= 0.00005833 RMS(Int)= 0.01678043 Iteration 94 RMS(Cart)= 0.00005799 RMS(Int)= 0.01673622 Iteration 95 RMS(Cart)= 0.00005765 RMS(Int)= 0.01669227 Iteration 96 RMS(Cart)= 0.00005732 RMS(Int)= 0.01664857 Iteration 97 RMS(Cart)= 0.00005699 RMS(Int)= 0.01660513 Iteration 98 RMS(Cart)= 0.00005666 RMS(Int)= 0.01656194 Iteration 99 RMS(Cart)= 0.00005634 RMS(Int)= 0.01651900 Iteration100 RMS(Cart)= 0.00005601 RMS(Int)= 0.01647631 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00427513 RMS(Int)= 0.02786455 Iteration 2 RMS(Cart)= 0.00040149 RMS(Int)= 0.02757422 Iteration 3 RMS(Cart)= 0.00039235 RMS(Int)= 0.02729055 Iteration 4 RMS(Cart)= 0.00038353 RMS(Int)= 0.02701330 Iteration 5 RMS(Cart)= 0.00037503 RMS(Int)= 0.02674224 Iteration 6 RMS(Cart)= 0.00036682 RMS(Int)= 0.02647714 Iteration 7 RMS(Cart)= 0.00035890 RMS(Int)= 0.02621782 Iteration 8 RMS(Cart)= 0.00035125 RMS(Int)= 0.02596405 Iteration 9 RMS(Cart)= 0.00034386 RMS(Int)= 0.02571567 Iteration 10 RMS(Cart)= 0.00033671 RMS(Int)= 0.02547248 Iteration 11 RMS(Cart)= 0.00032979 RMS(Int)= 0.02523433 Iteration 12 RMS(Cart)= 0.00032310 RMS(Int)= 0.02500104 Iteration 13 RMS(Cart)= 0.00031663 RMS(Int)= 0.02477245 Iteration 14 RMS(Cart)= 0.00031035 RMS(Int)= 0.02454843 Iteration 15 RMS(Cart)= 0.00030428 RMS(Int)= 0.02432882 Iteration 16 RMS(Cart)= 0.00029839 RMS(Int)= 0.02411349 Iteration 17 RMS(Cart)= 0.00029268 RMS(Int)= 0.02390231 Iteration 18 RMS(Cart)= 0.00028714 RMS(Int)= 0.02369515 Iteration 19 RMS(Cart)= 0.00028176 RMS(Int)= 0.02349190 Iteration 20 RMS(Cart)= 0.00027655 RMS(Int)= 0.02329243 Iteration 21 RMS(Cart)= 0.00027149 RMS(Int)= 0.02309664 Iteration 22 RMS(Cart)= 0.00026657 RMS(Int)= 0.02290442 Iteration 23 RMS(Cart)= 0.00026179 RMS(Int)= 0.02271567 Iteration 24 RMS(Cart)= 0.00025715 RMS(Int)= 0.02253029 Iteration 25 RMS(Cart)= 0.00025263 RMS(Int)= 0.02234818 Iteration 26 RMS(Cart)= 0.00024824 RMS(Int)= 0.02216926 Iteration 27 RMS(Cart)= 0.00024397 RMS(Int)= 0.02199344 Iteration 28 RMS(Cart)= 0.00023982 RMS(Int)= 0.02182064 Iteration 29 RMS(Cart)= 0.00023577 RMS(Int)= 0.02165076 Iteration 30 RMS(Cart)= 0.00023183 RMS(Int)= 0.02148374 Iteration 31 RMS(Cart)= 0.00022800 RMS(Int)= 0.02131951 Iteration 32 RMS(Cart)= 0.00022427 RMS(Int)= 0.02115798 Iteration 33 RMS(Cart)= 0.00022063 RMS(Int)= 0.02099909 Iteration 34 RMS(Cart)= 0.00021708 RMS(Int)= 0.02084277 Iteration 35 RMS(Cart)= 0.00021362 RMS(Int)= 0.02068896 Iteration 36 RMS(Cart)= 0.00021025 RMS(Int)= 0.02053759 Iteration 37 RMS(Cart)= 0.00020696 RMS(Int)= 0.02038860 Iteration 38 RMS(Cart)= 0.00020376 RMS(Int)= 0.02024193 Iteration 39 RMS(Cart)= 0.00020063 RMS(Int)= 0.02009754 Iteration 40 RMS(Cart)= 0.00019757 RMS(Int)= 0.01995535 Iteration 41 RMS(Cart)= 0.00019459 RMS(Int)= 0.01981533 Iteration 42 RMS(Cart)= 0.00019168 RMS(Int)= 0.01967742 Iteration 43 RMS(Cart)= 0.00018883 RMS(Int)= 0.01954156 Iteration 44 RMS(Cart)= 0.00018606 RMS(Int)= 0.01940772 Iteration 45 RMS(Cart)= 0.00018334 RMS(Int)= 0.01927584 Iteration 46 RMS(Cart)= 0.00018069 RMS(Int)= 0.01914588 Iteration 47 RMS(Cart)= 0.00017810 RMS(Int)= 0.01901780 Iteration 48 RMS(Cart)= 0.00017556 RMS(Int)= 0.01889155 Iteration 49 RMS(Cart)= 0.00017308 RMS(Int)= 0.01876709 Iteration 50 RMS(Cart)= 0.00017066 RMS(Int)= 0.01864439 Iteration 51 RMS(Cart)= 0.00016829 RMS(Int)= 0.01852340 Iteration 52 RMS(Cart)= 0.00016597 RMS(Int)= 0.01840409 Iteration 53 RMS(Cart)= 0.00016370 RMS(Int)= 0.01828643 Iteration 54 RMS(Cart)= 0.00016148 RMS(Int)= 0.01817037 Iteration 55 RMS(Cart)= 0.00015931 RMS(Int)= 0.01805588 Iteration 56 RMS(Cart)= 0.00015718 RMS(Int)= 0.01794293 Iteration 57 RMS(Cart)= 0.00015509 RMS(Int)= 0.01783149 Iteration 58 RMS(Cart)= 0.00015305 RMS(Int)= 0.01772152 Iteration 59 RMS(Cart)= 0.00015105 RMS(Int)= 0.01761300 Iteration 60 RMS(Cart)= 0.00014909 RMS(Int)= 0.01750590 Iteration 61 RMS(Cart)= 0.00014717 RMS(Int)= 0.01740018 Iteration 62 RMS(Cart)= 0.00014529 RMS(Int)= 0.01729582 Iteration 63 RMS(Cart)= 0.00014345 RMS(Int)= 0.01719280 Iteration 64 RMS(Cart)= 0.00014164 RMS(Int)= 0.01709108 Iteration 65 RMS(Cart)= 0.00013987 RMS(Int)= 0.01699064 Iteration 66 RMS(Cart)= 0.00013813 RMS(Int)= 0.01689145 Iteration 67 RMS(Cart)= 0.00013643 RMS(Int)= 0.01679350 Iteration 68 RMS(Cart)= 0.00013476 RMS(Int)= 0.01669675 Iteration 69 RMS(Cart)= 0.00013312 RMS(Int)= 0.01660119 Iteration 70 RMS(Cart)= 0.00013151 RMS(Int)= 0.01650679 Iteration 71 RMS(Cart)= 0.00012993 RMS(Int)= 0.01641353 Iteration 72 RMS(Cart)= 0.00012838 RMS(Int)= 0.01632138 Iteration 73 RMS(Cart)= 0.00012686 RMS(Int)= 0.01623034 Iteration 74 RMS(Cart)= 0.00012537 RMS(Int)= 0.01614037 Iteration 75 RMS(Cart)= 0.00012391 RMS(Int)= 0.01605146 Iteration 76 RMS(Cart)= 0.00012247 RMS(Int)= 0.01596359 Iteration 77 RMS(Cart)= 0.00012106 RMS(Int)= 0.01587674 Iteration 78 RMS(Cart)= 0.00011967 RMS(Int)= 0.01579088 Iteration 79 RMS(Cart)= 0.00011831 RMS(Int)= 0.01570602 Iteration 80 RMS(Cart)= 0.00011697 RMS(Int)= 0.01562211 Iteration 81 RMS(Cart)= 0.00011565 RMS(Int)= 0.01553916 Iteration 82 RMS(Cart)= 0.00011436 RMS(Int)= 0.01545714 Iteration 83 RMS(Cart)= 0.00004491 RMS(Int)= 0.01542494 Iteration 84 RMS(Cart)= 0.00004470 RMS(Int)= 0.01539288 Iteration 85 RMS(Cart)= 0.00004450 RMS(Int)= 0.01536098 Iteration 86 RMS(Cart)= 0.00004429 RMS(Int)= 0.01532922 Iteration 87 RMS(Cart)= 0.00004409 RMS(Int)= 0.01529761 Iteration 88 RMS(Cart)= 0.00004389 RMS(Int)= 0.01526614 Iteration 89 RMS(Cart)= 0.00004369 RMS(Int)= 0.01523482 Iteration 90 RMS(Cart)= 0.00004349 RMS(Int)= 0.01520364 Iteration 91 RMS(Cart)= 0.00004329 RMS(Int)= 0.01517261 Iteration 92 RMS(Cart)= 0.00004310 RMS(Int)= 0.01514171 Iteration 93 RMS(Cart)= 0.00004290 RMS(Int)= 0.01511095 Iteration 94 RMS(Cart)= 0.00004271 RMS(Int)= 0.01508034 Iteration 95 RMS(Cart)= 0.00004252 RMS(Int)= 0.01504986 Iteration 96 RMS(Cart)= 0.00004233 RMS(Int)= 0.01501951 Iteration 97 RMS(Cart)= 0.00004214 RMS(Int)= 0.01498931 Iteration 98 RMS(Cart)= 0.00004195 RMS(Int)= 0.01495924 Iteration 99 RMS(Cart)= 0.00004177 RMS(Int)= 0.01492930 Iteration100 RMS(Cart)= 0.00004158 RMS(Int)= 0.01489950 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00409822 RMS(Int)= 0.02515916 Iteration 2 RMS(Cart)= 0.00031802 RMS(Int)= 0.02494272 Iteration 3 RMS(Cart)= 0.00031205 RMS(Int)= 0.02473038 Iteration 4 RMS(Cart)= 0.00030625 RMS(Int)= 0.02452202 Iteration 5 RMS(Cart)= 0.00030062 RMS(Int)= 0.02431751 Iteration 6 RMS(Cart)= 0.00029516 RMS(Int)= 0.02411675 Iteration 7 RMS(Cart)= 0.00028985 RMS(Int)= 0.02391963 Iteration 8 RMS(Cart)= 0.00028470 RMS(Int)= 0.02372604 Iteration 9 RMS(Cart)= 0.00027969 RMS(Int)= 0.02353588 Iteration 10 RMS(Cart)= 0.00027482 RMS(Int)= 0.02334906 Iteration 11 RMS(Cart)= 0.00027008 RMS(Int)= 0.02316549 Iteration 12 RMS(Cart)= 0.00026547 RMS(Int)= 0.02298507 Iteration 13 RMS(Cart)= 0.00026098 RMS(Int)= 0.02280773 Iteration 14 RMS(Cart)= 0.00025662 RMS(Int)= 0.02263338 Iteration 15 RMS(Cart)= 0.00025237 RMS(Int)= 0.02246193 Iteration 16 RMS(Cart)= 0.00024823 RMS(Int)= 0.02229332 Iteration 17 RMS(Cart)= 0.00024420 RMS(Int)= 0.02212747 Iteration 18 RMS(Cart)= 0.00024027 RMS(Int)= 0.02196431 Iteration 19 RMS(Cart)= 0.00023644 RMS(Int)= 0.02180377 Iteration 20 RMS(Cart)= 0.00023270 RMS(Int)= 0.02164578 Iteration 21 RMS(Cart)= 0.00022906 RMS(Int)= 0.02149028 Iteration 22 RMS(Cart)= 0.00022551 RMS(Int)= 0.02133722 Iteration 23 RMS(Cart)= 0.00022205 RMS(Int)= 0.02118652 Iteration 24 RMS(Cart)= 0.00021866 RMS(Int)= 0.02103813 Iteration 25 RMS(Cart)= 0.00021536 RMS(Int)= 0.02089200 Iteration 26 RMS(Cart)= 0.00021214 RMS(Int)= 0.02074807 Iteration 27 RMS(Cart)= 0.00020900 RMS(Int)= 0.02060629 Iteration 28 RMS(Cart)= 0.00020592 RMS(Int)= 0.02046662 Iteration 29 RMS(Cart)= 0.00020292 RMS(Int)= 0.02032899 Iteration 30 RMS(Cart)= 0.00019999 RMS(Int)= 0.02019337 Iteration 31 RMS(Cart)= 0.00019712 RMS(Int)= 0.02005970 Iteration 32 RMS(Cart)= 0.00019432 RMS(Int)= 0.01992795 Iteration 33 RMS(Cart)= 0.00019158 RMS(Int)= 0.01979807 Iteration 34 RMS(Cart)= 0.00018890 RMS(Int)= 0.01967002 Iteration 35 RMS(Cart)= 0.00018628 RMS(Int)= 0.01954376 Iteration 36 RMS(Cart)= 0.00018372 RMS(Int)= 0.01941925 Iteration 37 RMS(Cart)= 0.00018121 RMS(Int)= 0.01929645 Iteration 38 RMS(Cart)= 0.00017875 RMS(Int)= 0.01917532 Iteration 39 RMS(Cart)= 0.00017635 RMS(Int)= 0.01905583 Iteration 40 RMS(Cart)= 0.00017400 RMS(Int)= 0.01893795 Iteration 41 RMS(Cart)= 0.00017170 RMS(Int)= 0.01882164 Iteration 42 RMS(Cart)= 0.00016944 RMS(Int)= 0.01870687 Iteration 43 RMS(Cart)= 0.00016723 RMS(Int)= 0.01859361 Iteration 44 RMS(Cart)= 0.00016507 RMS(Int)= 0.01848182 Iteration 45 RMS(Cart)= 0.00016295 RMS(Int)= 0.01837147 Iteration 46 RMS(Cart)= 0.00016087 RMS(Int)= 0.01826254 Iteration 47 RMS(Cart)= 0.00015884 RMS(Int)= 0.01815500 Iteration 48 RMS(Cart)= 0.00015684 RMS(Int)= 0.01804882 Iteration 49 RMS(Cart)= 0.00015489 RMS(Int)= 0.01794398 Iteration 50 RMS(Cart)= 0.00015297 RMS(Int)= 0.01784044 Iteration 51 RMS(Cart)= 0.00015109 RMS(Int)= 0.01773818 Iteration 52 RMS(Cart)= 0.00014924 RMS(Int)= 0.01763718 Iteration 53 RMS(Cart)= 0.00014743 RMS(Int)= 0.01753741 Iteration 54 RMS(Cart)= 0.00014566 RMS(Int)= 0.01743885 Iteration 55 RMS(Cart)= 0.00014392 RMS(Int)= 0.01734148 Iteration 56 RMS(Cart)= 0.00014221 RMS(Int)= 0.01724527 Iteration 57 RMS(Cart)= 0.00014053 RMS(Int)= 0.01715021 Iteration 58 RMS(Cart)= 0.00013888 RMS(Int)= 0.01705626 Iteration 59 RMS(Cart)= 0.00013727 RMS(Int)= 0.01696342 Iteration 60 RMS(Cart)= 0.00013568 RMS(Int)= 0.01687166 Iteration 61 RMS(Cart)= 0.00013412 RMS(Int)= 0.01678096 Iteration 62 RMS(Cart)= 0.00013259 RMS(Int)= 0.01669130 Iteration 63 RMS(Cart)= 0.00013109 RMS(Int)= 0.01660266 Iteration 64 RMS(Cart)= 0.00012961 RMS(Int)= 0.01651503 Iteration 65 RMS(Cart)= 0.00012816 RMS(Int)= 0.01642839 Iteration 66 RMS(Cart)= 0.00012673 RMS(Int)= 0.01634272 Iteration 67 RMS(Cart)= 0.00012533 RMS(Int)= 0.01625800 Iteration 68 RMS(Cart)= 0.00012395 RMS(Int)= 0.01617422 Iteration 69 RMS(Cart)= 0.00012260 RMS(Int)= 0.01609135 Iteration 70 RMS(Cart)= 0.00012127 RMS(Int)= 0.01600940 Iteration 71 RMS(Cart)= 0.00011996 RMS(Int)= 0.01592833 Iteration 72 RMS(Cart)= 0.00011868 RMS(Int)= 0.01584814 Iteration 73 RMS(Cart)= 0.00011741 RMS(Int)= 0.01576880 Iteration 74 RMS(Cart)= 0.00011617 RMS(Int)= 0.01569032 Iteration 75 RMS(Cart)= 0.00011495 RMS(Int)= 0.01561266 Iteration 76 RMS(Cart)= 0.00011374 RMS(Int)= 0.01553582 Iteration 77 RMS(Cart)= 0.00011256 RMS(Int)= 0.01545979 Iteration 78 RMS(Cart)= 0.00011140 RMS(Int)= 0.01538454 Iteration 79 RMS(Cart)= 0.00011025 RMS(Int)= 0.01531008 Iteration 80 RMS(Cart)= 0.00010912 RMS(Int)= 0.01523638 Iteration 81 RMS(Cart)= 0.00010801 RMS(Int)= 0.01516344 Iteration 82 RMS(Cart)= 0.00010692 RMS(Int)= 0.01509123 Iteration 83 RMS(Cart)= 0.00010585 RMS(Int)= 0.01501976 Iteration 84 RMS(Cart)= 0.00010479 RMS(Int)= 0.01494901 Iteration 85 RMS(Cart)= 0.00010375 RMS(Int)= 0.01487896 Iteration 86 RMS(Cart)= 0.00010272 RMS(Int)= 0.01480961 Iteration 87 RMS(Cart)= 0.00010171 RMS(Int)= 0.01474095 Iteration 88 RMS(Cart)= 0.00010072 RMS(Int)= 0.01467296 Iteration 89 RMS(Cart)= 0.00009974 RMS(Int)= 0.01460563 Iteration 90 RMS(Cart)= 0.00009878 RMS(Int)= 0.01453896 Iteration 91 RMS(Cart)= 0.00009783 RMS(Int)= 0.01447294 Iteration 92 RMS(Cart)= 0.00009689 RMS(Int)= 0.01440755 Iteration 93 RMS(Cart)= 0.00009597 RMS(Int)= 0.01434279 Iteration 94 RMS(Cart)= 0.00009506 RMS(Int)= 0.01427864 Iteration 95 RMS(Cart)= 0.00009417 RMS(Int)= 0.01421510 Iteration 96 RMS(Cart)= 0.00009328 RMS(Int)= 0.01415216 Iteration 97 RMS(Cart)= 0.00009242 RMS(Int)= 0.01408981 Iteration 98 RMS(Cart)= 0.00009156 RMS(Int)= 0.01402804 Iteration 99 RMS(Cart)= 0.00009072 RMS(Int)= 0.01396684 Iteration100 RMS(Cart)= 0.00008988 RMS(Int)= 0.01390621 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00396679 RMS(Int)= 0.02321228 Iteration 2 RMS(Cart)= 0.00024939 RMS(Int)= 0.02305060 Iteration 3 RMS(Cart)= 0.00024558 RMS(Int)= 0.02289141 Iteration 4 RMS(Cart)= 0.00024186 RMS(Int)= 0.02273466 Iteration 5 RMS(Cart)= 0.00023822 RMS(Int)= 0.02258028 Iteration 6 RMS(Cart)= 0.00023468 RMS(Int)= 0.02242822 Iteration 7 RMS(Cart)= 0.00023122 RMS(Int)= 0.02227842 Iteration 8 RMS(Cart)= 0.00022783 RMS(Int)= 0.02213084 Iteration 9 RMS(Cart)= 0.00022453 RMS(Int)= 0.02198541 Iteration 10 RMS(Cart)= 0.00022130 RMS(Int)= 0.02184210 Iteration 11 RMS(Cart)= 0.00021815 RMS(Int)= 0.02170084 Iteration 12 RMS(Cart)= 0.00021506 RMS(Int)= 0.02156160 Iteration 13 RMS(Cart)= 0.00021204 RMS(Int)= 0.02142434 Iteration 14 RMS(Cart)= 0.00020910 RMS(Int)= 0.02128899 Iteration 15 RMS(Cart)= 0.00020621 RMS(Int)= 0.02115553 Iteration 16 RMS(Cart)= 0.00020339 RMS(Int)= 0.02102392 Iteration 17 RMS(Cart)= 0.00020063 RMS(Int)= 0.02089410 Iteration 18 RMS(Cart)= 0.00019792 RMS(Int)= 0.02076605 Iteration 19 RMS(Cart)= 0.00019528 RMS(Int)= 0.02063973 Iteration 20 RMS(Cart)= 0.00019269 RMS(Int)= 0.02051509 Iteration 21 RMS(Cart)= 0.00019015 RMS(Int)= 0.02039211 Iteration 22 RMS(Cart)= 0.00018767 RMS(Int)= 0.02027075 Iteration 23 RMS(Cart)= 0.00018524 RMS(Int)= 0.02015098 Iteration 24 RMS(Cart)= 0.00018285 RMS(Int)= 0.02003276 Iteration 25 RMS(Cart)= 0.00018052 RMS(Int)= 0.01991606 Iteration 26 RMS(Cart)= 0.00017823 RMS(Int)= 0.01980085 Iteration 27 RMS(Cart)= 0.00017599 RMS(Int)= 0.01968710 Iteration 28 RMS(Cart)= 0.00017379 RMS(Int)= 0.01957479 Iteration 29 RMS(Cart)= 0.00017164 RMS(Int)= 0.01946388 Iteration 30 RMS(Cart)= 0.00016952 RMS(Int)= 0.01935435 Iteration 31 RMS(Cart)= 0.00016745 RMS(Int)= 0.01924617 Iteration 32 RMS(Cart)= 0.00016542 RMS(Int)= 0.01913931 Iteration 33 RMS(Cart)= 0.00016343 RMS(Int)= 0.01903374 Iteration 34 RMS(Cart)= 0.00016147 RMS(Int)= 0.01892946 Iteration 35 RMS(Cart)= 0.00015955 RMS(Int)= 0.01882642 Iteration 36 RMS(Cart)= 0.00015767 RMS(Int)= 0.01872460 Iteration 37 RMS(Cart)= 0.00015582 RMS(Int)= 0.01862399 Iteration 38 RMS(Cart)= 0.00015401 RMS(Int)= 0.01852457 Iteration 39 RMS(Cart)= 0.00015222 RMS(Int)= 0.01842630 Iteration 40 RMS(Cart)= 0.00015048 RMS(Int)= 0.01832916 Iteration 41 RMS(Cart)= 0.00014876 RMS(Int)= 0.01823315 Iteration 42 RMS(Cart)= 0.00014707 RMS(Int)= 0.01813823 Iteration 43 RMS(Cart)= 0.00014542 RMS(Int)= 0.01804439 Iteration 44 RMS(Cart)= 0.00014379 RMS(Int)= 0.01795161 Iteration 45 RMS(Cart)= 0.00014219 RMS(Int)= 0.01785986 Iteration 46 RMS(Cart)= 0.00014062 RMS(Int)= 0.01776914 Iteration 47 RMS(Cart)= 0.00013908 RMS(Int)= 0.01767943 Iteration 48 RMS(Cart)= 0.00013756 RMS(Int)= 0.01759069 Iteration 49 RMS(Cart)= 0.00013607 RMS(Int)= 0.01750293 Iteration 50 RMS(Cart)= 0.00013460 RMS(Int)= 0.01741612 Iteration 51 RMS(Cart)= 0.00013316 RMS(Int)= 0.01733025 Iteration 52 RMS(Cart)= 0.00013174 RMS(Int)= 0.01724529 Iteration 53 RMS(Cart)= 0.00013035 RMS(Int)= 0.01716125 Iteration 54 RMS(Cart)= 0.00012898 RMS(Int)= 0.01707809 Iteration 55 RMS(Cart)= 0.00012763 RMS(Int)= 0.01699580 Iteration 56 RMS(Cart)= 0.00012631 RMS(Int)= 0.01691438 Iteration 57 RMS(Cart)= 0.00012501 RMS(Int)= 0.01683381 Iteration 58 RMS(Cart)= 0.00012372 RMS(Int)= 0.01675406 Iteration 59 RMS(Cart)= 0.00012246 RMS(Int)= 0.01667514 Iteration 60 RMS(Cart)= 0.00012122 RMS(Int)= 0.01659703 Iteration 61 RMS(Cart)= 0.00012000 RMS(Int)= 0.01651970 Iteration 62 RMS(Cart)= 0.00011879 RMS(Int)= 0.01644316 Iteration 63 RMS(Cart)= 0.00011761 RMS(Int)= 0.01636739 Iteration 64 RMS(Cart)= 0.00011644 RMS(Int)= 0.01629237 Iteration 65 RMS(Cart)= 0.00011530 RMS(Int)= 0.01621809 Iteration 66 RMS(Cart)= 0.00011417 RMS(Int)= 0.01614455 Iteration 67 RMS(Cart)= 0.00011306 RMS(Int)= 0.01607174 Iteration 68 RMS(Cart)= 0.00011196 RMS(Int)= 0.01599963 Iteration 69 RMS(Cart)= 0.00011088 RMS(Int)= 0.01592822 Iteration 70 RMS(Cart)= 0.00010982 RMS(Int)= 0.01585750 Iteration 71 RMS(Cart)= 0.00010877 RMS(Int)= 0.01578746 Iteration 72 RMS(Cart)= 0.00010774 RMS(Int)= 0.01571809 Iteration 73 RMS(Cart)= 0.00010673 RMS(Int)= 0.01564938 Iteration 74 RMS(Cart)= 0.00010572 RMS(Int)= 0.01558131 Iteration 75 RMS(Cart)= 0.00010474 RMS(Int)= 0.01551389 Iteration 76 RMS(Cart)= 0.00010377 RMS(Int)= 0.01544709 Iteration 77 RMS(Cart)= 0.00010281 RMS(Int)= 0.01538092 Iteration 78 RMS(Cart)= 0.00010187 RMS(Int)= 0.01531536 Iteration 79 RMS(Cart)= 0.00010094 RMS(Int)= 0.01525040 Iteration 80 RMS(Cart)= 0.00010002 RMS(Int)= 0.01518603 Iteration 81 RMS(Cart)= 0.00009912 RMS(Int)= 0.01512225 Iteration 82 RMS(Cart)= 0.00009822 RMS(Int)= 0.01505905 Iteration 83 RMS(Cart)= 0.00009735 RMS(Int)= 0.01499642 Iteration 84 RMS(Cart)= 0.00009648 RMS(Int)= 0.01493434 Iteration 85 RMS(Cart)= 0.00009563 RMS(Int)= 0.01487283 Iteration 86 RMS(Cart)= 0.00009478 RMS(Int)= 0.01481185 Iteration 87 RMS(Cart)= 0.00009395 RMS(Int)= 0.01475142 Iteration 88 RMS(Cart)= 0.00009313 RMS(Int)= 0.01469151 Iteration 89 RMS(Cart)= 0.00009232 RMS(Int)= 0.01463213 Iteration 90 RMS(Cart)= 0.00009153 RMS(Int)= 0.01457327 Iteration 91 RMS(Cart)= 0.00009074 RMS(Int)= 0.01451491 Iteration 92 RMS(Cart)= 0.00008996 RMS(Int)= 0.01445706 Iteration 93 RMS(Cart)= 0.00008920 RMS(Int)= 0.01439970 Iteration 94 RMS(Cart)= 0.00008844 RMS(Int)= 0.01434284 Iteration 95 RMS(Cart)= 0.00008770 RMS(Int)= 0.01428645 Iteration 96 RMS(Cart)= 0.00008696 RMS(Int)= 0.01423054 Iteration 97 RMS(Cart)= 0.00008624 RMS(Int)= 0.01417510 Iteration 98 RMS(Cart)= 0.00008552 RMS(Int)= 0.01412012 Iteration 99 RMS(Cart)= 0.00008481 RMS(Int)= 0.01406561 Iteration100 RMS(Cart)= 0.00008411 RMS(Int)= 0.01401154 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 9.75D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03556600 RMS(Int)= 0.00463264 Iteration 2 RMS(Cart)= 0.00280970 RMS(Int)= 0.00096752 Iteration 3 RMS(Cart)= 0.00139493 RMS(Int)= 0.00029795 Iteration 4 RMS(Cart)= 0.00008565 RMS(Int)= 0.00028999 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00028999 ITry= 8 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.43307 -0.00647 -0.02025 0.04004 -0.00817 -1.44124 Y4 -3.10360 0.00051 -0.00625 0.03754 0.00491 -3.09869 Z4 -2.20856 -0.01320 -0.01841 -0.01967 -0.02406 -2.23262 X8 -1.20071 0.00983 -0.00085 0.01610 0.00434 -1.19637 Y8 -3.83072 -0.00023 -0.00346 -0.01730 -0.00854 -3.83926 Z8 2.01997 0.01763 0.02679 -0.00933 0.02369 2.04366 X15 -6.28680 -0.00820 0.01225 -0.00276 0.01155 -6.27525 Y15 -6.87338 0.00698 0.00022 0.00237 0.00131 -6.87207 Z15 -0.88841 0.00958 -0.00806 0.05580 0.00893 -0.87948 X17 -7.70660 0.00484 0.00885 -0.05338 -0.00772 -7.71432 Y17 -5.61219 -0.00726 0.00949 -0.02260 0.00232 -5.60987 Z17 0.83117 -0.01400 -0.00031 -0.02680 -0.00856 0.82261 R1 2.07736 -0.00577 -0.01234 0.00192 -0.01177 2.06559 R2 2.01286 0.01368 0.02200 -0.00447 0.02066 2.03352 R3 2.82239 0.00488 0.02512 0.00003 0.02499 2.84738 R4 2.72539 0.04199 0.03402 0.02024 0.04000 2.76540 R5 2.04564 -0.00231 -0.00450 -0.00078 -0.00473 2.04090 R6 2.35539 0.14406 0.13752 -0.03435 0.12711 2.48251 R7 2.97087 0.03405 -0.18498 0.31210 -0.09173 2.87914 R8 2.06408 -0.01233 -0.01854 0.00550 -0.01689 2.04720 R9 2.80053 -0.00980 -0.04776 0.04995 -0.03232 2.76821 R10 2.04953 -0.00719 -0.00931 0.00109 -0.00899 2.04054 R11 2.47581 0.03663 0.02554 -0.02329 0.01891 2.49472 R12 1.99886 0.01294 0.01429 -0.00165 0.01379 2.01265 R13 2.66250 -0.05344 0.07156 -0.41015 -0.05186 2.61063 R14 2.00047 0.01472 0.01725 -0.00095 0.01696 2.01743 R15 2.88072 -0.01982 -0.07314 0.03858 -0.06170 2.81903 R16 2.76552 -0.00283 -0.02326 0.05235 -0.00762 2.75790 R17 2.03555 -0.00397 -0.00404 -0.00258 -0.00481 2.03073 R18 2.03498 -0.00249 -0.00248 -0.00076 -0.00270 2.03227 R19 2.83960 -0.02591 -0.07113 0.04384 -0.05788 2.78172 R20 2.03912 -0.00378 -0.00684 -0.00150 -0.00729 2.03183 R21 2.50612 0.01716 0.03807 -0.04437 0.02483 2.53095 R22 2.03027 0.00008 0.00069 -0.00202 0.00009 2.03036 A1 1.87860 -0.00110 -0.00032 -0.00750 -0.00270 1.87590 A2 1.90225 0.00151 0.01483 -0.01392 0.01081 1.91305 A3 1.94521 0.00107 -0.00053 0.01093 0.00289 1.94810 A4 2.02911 -0.00288 -0.01832 0.00980 -0.01544 2.01367 A5 1.93658 0.00415 0.00500 0.00029 0.00526 1.94183 A6 1.77167 -0.00263 -0.00033 0.00151 -0.00014 1.77153 A7 2.06515 0.00694 0.02575 0.01824 0.03137 2.09651 A8 1.93192 -0.01008 -0.03134 0.01117 -0.02815 1.90378 A9 1.68995 -0.00268 -0.01156 -0.07067 -0.03250 1.65745 A10 2.12711 0.00695 0.00248 0.01592 0.00723 2.13434 A11 1.68302 -0.00219 0.02266 -0.04813 0.00878 1.69180 A12 1.86973 -0.00141 -0.00693 0.03981 0.00492 1.87466 A13 2.20832 0.00580 -0.01098 0.01046 -0.00785 2.20048 A14 1.89550 -0.00830 0.01051 -0.00579 0.00887 1.90437 A15 2.17650 0.00254 0.00127 -0.00438 -0.00008 2.17642 A16 2.15739 -0.00925 -0.00376 -0.00546 -0.00538 2.15201 A17 1.93088 0.01888 0.01446 -0.00350 0.01335 1.94423 A18 2.19307 -0.00955 -0.01046 0.00880 -0.00778 2.18530 A19 1.87150 0.00262 0.00785 -0.00037 0.00832 1.87981 A20 2.21685 -0.00487 -0.01217 -0.00159 -0.01289 2.20396 A21 2.19464 0.00223 0.00387 0.00202 0.00423 2.19887 A22 1.70256 0.00078 -0.01967 0.05270 -0.00295 1.69961 A23 1.55919 0.01108 0.04147 0.04956 0.05557 1.61475 A24 1.84636 -0.00085 -0.03595 -0.00470 -0.03724 1.80912 A25 2.12798 0.00385 0.01617 0.00088 0.01601 2.14399 A26 2.22617 -0.00228 -0.01248 -0.02450 -0.01876 2.20740 A27 1.83086 -0.00597 0.00674 -0.02204 0.00016 1.83102 A28 3.03785 0.00070 0.05649 0.12779 0.09359 3.13144 A29 2.17514 -0.00622 -0.00512 -0.00176 -0.00559 2.16955 A30 1.87590 0.01227 0.00909 0.00293 0.00972 1.88563 A31 2.23203 -0.00608 -0.00443 -0.00171 -0.00489 2.22714 A32 2.21108 -0.00147 -0.00218 -0.00042 -0.00231 2.20877 A33 1.88798 0.00387 -0.00063 0.00882 0.00197 1.88995 A34 2.18388 -0.00238 0.00290 -0.00789 0.00054 2.18442 A35 2.18376 0.00140 0.00316 -0.01125 -0.00018 2.18358 A36 1.91628 -0.00733 -0.01314 0.00855 -0.01068 1.90560 A37 2.18281 0.00593 0.01003 0.00327 0.01105 2.19386 A38 1.91156 -0.00314 -0.00374 -0.00189 -0.00425 1.90731 A39 2.18243 -0.00026 0.00233 -0.00572 0.00058 2.18301 A40 2.18916 0.00342 0.00140 0.00754 0.00363 2.19279 D1 -0.72307 -0.00290 0.01728 -0.05576 0.00025 -0.72283 D2 1.85394 0.00514 0.01141 0.02124 0.01791 1.87185 D3 -2.48774 -0.00040 -0.00845 0.03633 0.00246 -2.48528 D4 1.40287 -0.00521 0.01530 -0.06976 -0.00579 1.39707 D5 -2.30330 0.00283 0.00944 0.00724 0.01187 -2.29143 D6 -0.36180 -0.00271 -0.01043 0.02233 -0.00357 -0.36537 D7 -2.77727 -0.00343 0.01180 -0.06319 -0.00747 -2.78474 D8 -0.20025 0.00461 0.00594 0.01381 0.01019 -0.19005 D9 1.74125 -0.00094 -0.01393 0.02890 -0.00525 1.73600 D10 1.29615 0.00068 -0.00585 -0.00279 -0.00659 1.28955 D11 -1.90729 0.00178 -0.00198 -0.00524 -0.00347 -1.91077 D12 -0.79719 -0.00143 -0.00848 -0.00081 -0.00868 -0.80588 D13 2.28255 -0.00033 -0.00461 -0.00325 -0.00556 2.27699 D14 -2.96418 0.00146 0.01089 -0.01347 0.00704 -2.95715 D15 0.11556 0.00256 0.01475 -0.01591 0.01016 0.12572 D16 -3.01882 -0.00195 -0.00008 -0.00649 -0.00208 -3.02090 D17 0.20133 -0.00252 -0.01317 -0.01018 -0.01630 0.18503 D18 -0.46515 0.00612 0.00256 0.07450 0.02476 -0.44039 D19 2.75500 0.00556 -0.01053 0.07080 0.01053 2.76553 D20 1.44155 0.00597 0.02807 0.05124 0.04406 1.48562 D21 -1.62148 0.00541 0.01498 0.04754 0.02984 -1.59164 D22 0.54990 0.00509 0.01388 -0.05137 -0.00148 0.54842 D23 -1.53801 -0.00106 -0.01480 -0.04641 -0.02888 -1.56688 D24 2.54234 -0.00723 -0.02564 -0.05624 -0.04294 2.49939 D25 -0.12472 0.00391 0.01999 0.00048 0.02027 -0.10444 D26 2.99592 0.00282 0.00609 0.00394 0.00733 3.00326 D27 3.09366 0.00316 0.00767 -0.00396 0.00673 3.10039 D28 -0.06888 0.00207 -0.00623 -0.00051 -0.00621 -0.07509 D29 -0.01018 0.00049 -0.01848 0.00974 -0.01540 -0.02558 D30 -3.13116 0.00167 -0.00426 0.00640 -0.00224 -3.13340 D31 3.06802 0.00166 -0.01424 0.00660 -0.01208 3.05594 D32 -0.05297 0.00285 -0.00002 0.00326 0.00108 -0.05189 D33 2.61452 -0.00356 -0.03362 0.05604 -0.01775 2.59677 D34 -1.53700 0.00204 -0.01295 0.06799 0.00744 -1.52956 D35 0.30091 -0.00101 0.00149 0.05911 0.01966 0.32057 D36 -1.33700 -0.00047 -0.02837 -0.00821 -0.03119 -1.36819 D37 1.78978 -0.00248 -0.04411 -0.04460 -0.05802 1.73176 D38 0.38191 0.00772 -0.02268 0.08524 0.00314 0.38505 D39 -2.77450 0.00571 -0.03842 0.04885 -0.02369 -2.79819 D40 3.09317 -0.00224 -0.00358 -0.01546 -0.00811 3.08506 D41 -0.06324 -0.00425 -0.01932 -0.05185 -0.03494 -0.09818 D42 1.58615 -0.00625 -0.02193 -0.02823 -0.03021 1.55593 D43 -1.58199 -0.00593 -0.01977 -0.00534 -0.02103 -1.60302 D44 -0.38482 -0.00510 0.04322 -0.08261 0.01878 -0.36604 D45 2.73023 -0.00477 0.04538 -0.05972 0.02796 2.75819 D46 -3.06345 0.00365 0.01372 0.01722 0.01871 -3.04474 D47 0.05160 0.00398 0.01588 0.04011 0.02789 0.07949 D48 -3.06751 0.00169 0.01005 0.02088 0.01642 -3.05109 D49 0.05103 0.00272 0.01542 0.04445 0.02902 0.08005 D50 0.05864 -0.00040 -0.00636 -0.01705 -0.01156 0.04708 D51 -3.10601 0.00062 -0.00099 0.00651 0.00104 -3.10497 D52 -0.01987 0.00048 -0.00471 -0.02002 -0.01092 -0.03080 D53 3.13107 -0.00128 -0.00406 -0.01266 -0.00793 3.12314 D54 3.09911 0.00150 0.00051 0.00320 0.00141 3.10052 D55 -0.03312 -0.00026 0.00116 0.01056 0.00440 -0.02872 D56 -0.02245 -0.00306 -0.00672 -0.01550 -0.01135 -0.03379 D57 3.10975 -0.00131 -0.00737 -0.02299 -0.01438 3.09537 D58 3.09262 -0.00281 -0.00468 0.00711 -0.00231 3.09031 D59 -0.05837 -0.00107 -0.00533 -0.00038 -0.00534 -0.06371 Item Value Threshold Converged? Maximum Force 0.144058 0.000450 NO RMS Force 0.015873 0.000300 NO Maximum Displacement 0.201604 0.001800 NO RMS Displacement 0.039374 0.001200 NO Predicted change in Energy=-1.494243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189028 -1.057691 0.141335 2 1 0 -0.737714 -0.070535 0.270294 3 1 0 -2.250987 -0.947696 0.275936 4 6 0 -0.762671 -1.639756 -1.181454 5 1 0 -0.721829 -1.014220 -2.060906 6 6 0 0.100923 -2.606176 -0.966965 7 1 0 0.662000 -3.140101 -1.724408 8 6 0 -0.633090 -2.031648 1.081459 9 1 0 -0.873241 -2.043375 2.134160 10 6 0 0.127200 -2.917014 0.464309 11 1 0 0.639143 -3.730421 0.923238 12 6 0 -3.335067 -2.867062 -1.743311 13 1 0 -2.108397 -2.288841 -1.479779 14 1 0 -3.081901 -3.302873 -2.684428 15 6 0 -3.320719 -3.636541 -0.465399 16 1 0 -2.758358 -4.538613 -0.307854 17 6 0 -4.082242 -2.968615 0.435305 18 1 0 -4.213156 -3.217760 1.473258 19 6 0 -4.283535 -1.781172 -1.517145 20 1 0 -4.605794 -1.076313 -2.262382 21 6 0 -4.700623 -1.818979 -0.244986 22 1 0 -5.370900 -1.116604 0.215203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093065 0.000000 3 H 1.076092 1.749125 0.000000 4 C 1.506768 2.137908 2.194998 0.000000 5 H 2.251673 2.515012 2.793489 1.080000 0.000000 6 C 2.300024 2.943399 3.134779 1.313686 2.099513 7 H 3.353168 3.919218 4.158547 2.139047 2.558825 8 C 1.463385 2.124830 2.107466 2.300250 3.304163 9 H 2.245583 2.717436 2.559627 3.341920 4.322113 10 C 2.300837 2.981302 3.093456 2.265346 3.273864 11 H 3.331226 3.964447 4.063916 3.281111 4.258534 12 C 3.381006 4.315254 2.989407 2.905027 3.219146 13 H 2.233603 3.140447 2.213942 1.523577 1.971025 14 H 4.075384 4.967253 3.873117 3.225480 3.346140 15 C 3.400398 4.464253 2.987271 3.323175 4.021994 16 H 3.844657 4.937710 3.673271 3.626198 4.431928 17 C 3.479762 4.428540 2.731850 3.924198 4.619860 18 H 3.947818 4.840541 3.230615 4.630706 5.434635 19 C 3.584684 4.323663 2.835679 3.539657 3.683699 20 H 4.177618 4.731604 3.464782 4.031807 3.889682 21 C 3.613877 4.362020 2.651643 4.051735 4.447022 22 H 4.182940 4.750127 3.125072 4.843564 5.177356 6 7 8 9 10 6 C 0.000000 7 H 1.083329 0.000000 8 C 2.250533 3.283111 0.000000 9 H 3.298896 4.295151 1.079809 0.000000 10 C 1.464873 2.264124 1.320147 2.133666 0.000000 11 H 2.264171 2.712753 2.128248 2.569001 1.065050 12 C 3.532252 4.006426 3.997240 4.666243 4.106504 13 H 2.290148 2.908537 2.966921 3.827064 3.028526 14 H 3.683129 3.868453 4.668469 5.448238 4.512401 15 C 3.608442 4.206377 3.491676 3.909736 3.642832 16 H 3.513435 3.957437 3.568169 3.967784 3.398862 17 C 4.426804 5.215515 3.632090 3.746980 4.209858 18 H 4.993996 5.830801 3.791733 3.601527 4.466219 19 C 4.495198 5.133027 4.487899 5.003087 4.966979 20 H 5.115836 5.683158 5.279803 5.847798 5.764048 21 C 4.918921 5.717672 4.283633 4.512154 5.001665 22 H 5.792857 6.652256 4.902505 4.976970 5.790737 11 12 13 14 15 11 H 0.000000 12 C 4.863149 0.000000 13 H 3.924490 1.381487 0.000000 14 H 5.200406 1.067579 1.851256 0.000000 15 C 4.197337 1.491765 2.077254 2.256647 0.000000 16 H 3.702942 2.277545 2.618650 2.698117 1.074619 17 C 4.807277 2.305418 2.832967 3.293197 1.355475 18 H 4.910209 3.352662 3.743437 4.309679 2.174905 19 C 5.829906 1.459418 2.233909 2.263194 2.339995 20 H 6.685943 2.256317 2.884386 2.730923 3.381617 21 C 5.790636 2.282148 2.909488 3.282237 2.292651 22 H 6.591963 3.323326 3.858889 4.292685 3.319118 16 17 18 19 20 16 H 0.000000 17 C 2.183999 0.000000 18 H 2.652065 1.075433 0.000000 19 C 3.375208 2.294036 3.318320 0.000000 20 H 4.384144 3.336530 4.323768 1.075200 0.000000 21 C 3.342568 1.472024 2.268607 1.339320 2.151844 22 H 4.336947 2.266943 2.708861 2.150591 2.593345 21 22 21 C 0.000000 22 H 1.074419 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.117218 0.207050 1.260310 2 1 0 -1.612309 0.129763 2.231753 3 1 0 -0.096215 0.495628 1.439894 4 6 0 -1.299968 -1.078493 0.495894 5 1 0 -1.211879 -2.027885 1.003137 6 6 0 -2.158674 -0.880396 -0.478351 7 1 0 -2.569837 -1.641164 -1.130869 8 6 0 -1.793432 1.165479 0.385300 9 1 0 -1.731864 2.235326 0.518053 10 6 0 -2.414069 0.556215 -0.607874 11 1 0 -2.971401 1.029921 -1.382029 12 6 0 1.364778 -1.050304 -0.660617 13 1 0 0.095008 -1.067114 -0.116643 14 1 0 1.284838 -1.953952 -1.223428 15 6 0 1.160078 0.298893 -1.263218 16 1 0 0.605877 0.481434 -2.165628 17 6 0 1.741011 1.214416 -0.449802 18 1 0 1.704298 2.283594 -0.559657 19 6 0 2.230201 -0.819542 0.491638 20 1 0 2.651470 -1.589529 1.112692 21 6 0 2.430335 0.496952 0.635063 22 1 0 2.993757 0.962372 1.422664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5152372 0.9430744 0.8976885 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.5131514054 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.39D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Lowest energy guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011338 -0.000224 -0.000272 Ang= -1.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010263 -0.001405 0.003664 Ang= -1.26 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.522801670 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0000 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 -0.005758905 0.010018646 -0.004653413 2 1 -0.000762285 -0.001975706 -0.001002046 3 1 -0.005534923 0.002829813 -0.001744135 4 6 0.020272414 0.063034814 -0.010653220 5 1 -0.009253707 -0.006796483 -0.002964011 6 6 0.026783262 -0.040378030 0.004844002 7 1 -0.001861225 0.004398586 0.004583368 8 6 0.001040799 -0.004220713 0.033094784 9 1 0.002201269 0.001426641 -0.003314310 10 6 0.004929578 -0.005760701 -0.010125687 11 1 0.004172726 -0.005576426 0.000955062 12 6 0.067083358 0.022897510 0.032416250 13 1 -0.071697265 -0.033645147 -0.021094264 14 1 -0.010950557 -0.006704127 -0.008874978 15 6 -0.017406547 0.008359310 0.001381417 16 1 0.001154540 0.002924781 0.001337988 17 6 -0.001122539 -0.003239719 -0.015248419 18 1 -0.000185474 0.000030004 -0.001323554 19 6 -0.008605339 0.000701459 -0.009154385 20 1 0.003114527 0.000431314 0.000528761 21 6 0.002117976 -0.008570092 0.010103794 22 1 0.000268319 -0.000185734 0.000907000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071697265 RMS 0.018511112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045148210 RMS 0.007431324 Search for a local minimum. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 DE= -1.47D-02 DEPred=-1.49D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 4.0363D+00 1.2093D+00 Trust test= 9.87D-01 RLast= 4.03D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00788 0.01160 0.01268 0.01414 Eigenvalues --- 0.01578 0.01775 0.01833 0.01864 0.02026 Eigenvalues --- 0.02184 0.02238 0.02879 0.03540 0.04794 Eigenvalues --- 0.05433 0.06140 0.06995 0.07980 0.08540 Eigenvalues --- 0.08665 0.10011 0.10739 0.11781 0.15465 Eigenvalues --- 0.15938 0.15986 0.15995 0.16005 0.16015 Eigenvalues --- 0.16092 0.16270 0.18172 0.21549 0.22986 Eigenvalues --- 0.26128 0.29448 0.30746 0.30969 0.31497 Eigenvalues --- 0.31887 0.32333 0.32897 0.33817 0.34913 Eigenvalues --- 0.34929 0.34961 0.34982 0.35078 0.35104 Eigenvalues --- 0.35171 0.35307 0.37938 0.40163 0.42175 Eigenvalues --- 0.43393 0.49513 0.49997 0.50000 0.50000 Eigenvalues --- 0.50000 0.50002 0.50065 0.56762 0.94599 Eigenvalues --- 1.20631 RFO step: Lambda=-3.02328191D-02 EMin= 9.92824645D-05 Quartic linear search produced a step of 0.61216. Iteration 1 RMS(Cart)= 0.00522177 RMS(Int)= 0.65802163 Iteration 2 RMS(Cart)= 0.00294065 RMS(Int)= 0.06922868 Iteration 3 RMS(Cart)= 0.00040315 RMS(Int)= 0.66387838 Iteration 4 RMS(Cart)= 0.00136273 RMS(Int)= 0.06808746 Iteration 5 RMS(Cart)= 0.00035543 RMS(Int)= 0.66459707 Iteration 6 RMS(Cart)= 0.00133015 RMS(Int)= 0.06702892 Iteration 7 RMS(Cart)= 0.00032364 RMS(Int)= 0.66495871 Iteration 8 RMS(Cart)= 0.00129920 RMS(Int)= 0.06604155 Iteration 9 RMS(Cart)= 0.00031077 RMS(Int)= 0.66422420 Iteration 10 RMS(Cart)= 0.00127273 RMS(Int)= 0.06516462 Iteration 11 RMS(Cart)= 0.00034356 RMS(Int)= 0.06474387 Iteration 12 RMS(Cart)= 0.00026390 RMS(Int)= 0.66590722 Iteration 13 RMS(Cart)= 0.00254608 RMS(Int)= 0.06305376 Iteration 14 RMS(Cart)= 0.00021405 RMS(Int)= 0.06287773 Iteration 15 RMS(Cart)= 0.00021107 RMS(Int)= 0.06270111 Iteration 16 RMS(Cart)= 0.00020601 RMS(Int)= 0.66683434 Iteration 17 RMS(Cart)= 0.00243770 RMS(Int)= 0.06113859 Iteration 18 RMS(Cart)= 0.00018271 RMS(Int)= 0.06098923 Iteration 19 RMS(Cart)= 0.00018078 RMS(Int)= 0.06084086 Iteration 20 RMS(Cart)= 0.00017860 RMS(Int)= 0.06069197 Iteration 21 RMS(Cart)= 0.00017464 RMS(Int)= 0.66723700 Iteration 22 RMS(Cart)= 0.00233877 RMS(Int)= 0.05919938 Iteration 23 RMS(Cart)= 0.00015411 RMS(Int)= 0.05907393 Iteration 24 RMS(Cart)= 0.00015278 RMS(Int)= 0.05894926 Iteration 25 RMS(Cart)= 0.00015136 RMS(Int)= 0.05882520 Iteration 26 RMS(Cart)= 0.00014963 RMS(Int)= 0.66741095 Iteration 27 RMS(Cart)= 0.00224887 RMS(Int)= 0.05740857 Iteration 28 RMS(Cart)= 0.00015039 RMS(Int)= 0.05728696 Iteration 29 RMS(Cart)= 0.00014917 RMS(Int)= 0.05716604 Iteration 30 RMS(Cart)= 0.00014791 RMS(Int)= 0.05704580 Iteration 31 RMS(Cart)= 0.00014653 RMS(Int)= 0.05692591 Iteration 32 RMS(Cart)= 0.00014461 RMS(Int)= 0.66742022 Iteration 33 RMS(Cart)= 0.00216543 RMS(Int)= 0.05553705 Iteration 34 RMS(Cart)= 0.00013466 RMS(Int)= 0.05542882 Iteration 35 RMS(Cart)= 0.00013370 RMS(Int)= 0.05532114 Iteration 36 RMS(Cart)= 0.00013271 RMS(Int)= 0.05521400 Iteration 37 RMS(Cart)= 0.00013163 RMS(Int)= 0.05510725 Iteration 38 RMS(Cart)= 0.00013024 RMS(Int)= 0.66755220 Iteration 39 RMS(Cart)= 0.00208841 RMS(Int)= 0.05376425 Iteration 40 RMS(Cart)= 0.00012448 RMS(Int)= 0.05366504 Iteration 41 RMS(Cart)= 0.00012368 RMS(Int)= 0.05356629 Iteration 42 RMS(Cart)= 0.00012287 RMS(Int)= 0.05346798 Iteration 43 RMS(Cart)= 0.00012201 RMS(Int)= 0.05337009 Iteration 44 RMS(Cart)= 0.00012104 RMS(Int)= 0.05327195 Iteration 45 RMS(Cart)= 0.00011900 RMS(Int)= 0.66766756 Iteration 46 RMS(Cart)= 0.00201677 RMS(Int)= 0.05196150 Iteration 47 RMS(Cart)= 0.00010528 RMS(Int)= 0.05187827 Iteration 48 RMS(Cart)= 0.00010473 RMS(Int)= 0.05179535 Iteration 49 RMS(Cart)= 0.00010417 RMS(Int)= 0.05171274 Iteration 50 RMS(Cart)= 0.00010359 RMS(Int)= 0.05163044 Iteration 51 RMS(Cart)= 0.00010295 RMS(Int)= 0.05154838 Iteration 52 RMS(Cart)= 0.00010210 RMS(Int)= 0.66793205 Iteration 53 RMS(Cart)= 0.00195008 RMS(Int)= 0.05028378 Iteration 54 RMS(Cart)= 0.00009627 RMS(Int)= 0.05020848 Iteration 55 RMS(Cart)= 0.00009582 RMS(Int)= 0.05013343 Iteration 56 RMS(Cart)= 0.00009538 RMS(Int)= 0.05005862 Iteration 57 RMS(Cart)= 0.00009493 RMS(Int)= 0.04998404 Iteration 58 RMS(Cart)= 0.00009446 RMS(Int)= 0.04990972 Iteration 59 RMS(Cart)= 0.00009395 RMS(Int)= 0.04983559 Iteration 60 RMS(Cart)= 0.00009328 RMS(Int)= 0.66800156 New curvilinear step failed, DQL= 7.58D+00 SP=-5.49D-01. ITry= 1 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00488327 RMS(Int)= 0.63575713 New curvilinear step failed, DQL= 7.68D+00 SP=-3.00D-03. ITry= 2 IFail=1 DXMaxC= 2.14D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00455207 RMS(Int)= 0.05973312 New curvilinear step failed, DQL= 7.68D+00 SP=-2.59D-02. ITry= 3 IFail=1 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00422985 RMS(Int)= 0.05431170 Iteration 2 RMS(Cart)= 0.00013354 RMS(Int)= 0.05419105 Iteration 3 RMS(Cart)= 0.00013258 RMS(Int)= 0.05407110 Iteration 4 RMS(Cart)= 0.00013162 RMS(Int)= 0.05395184 Iteration 5 RMS(Cart)= 0.00013066 RMS(Int)= 0.05383328 Iteration 6 RMS(Cart)= 0.00012970 RMS(Int)= 0.05371540 Iteration 7 RMS(Cart)= 0.00012872 RMS(Int)= 0.05359821 Iteration 8 RMS(Cart)= 0.00012771 RMS(Int)= 0.05348169 Iteration 9 RMS(Cart)= 0.00012662 RMS(Int)= 0.05336566 Iteration 10 RMS(Cart)= 0.00012517 RMS(Int)= 0.66727022 New curvilinear step failed, DQL= 6.19D+00 SP=-2.47D-01. ITry= 4 IFail=1 DXMaxC= 2.31D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00391890 RMS(Int)= 0.04901924 Iteration 2 RMS(Cart)= 0.00015904 RMS(Int)= 0.04886946 Iteration 3 RMS(Cart)= 0.00015770 RMS(Int)= 0.04872067 Iteration 4 RMS(Cart)= 0.00015637 RMS(Int)= 0.04857287 Iteration 5 RMS(Cart)= 0.00015505 RMS(Int)= 0.04842605 Iteration 6 RMS(Cart)= 0.00015375 RMS(Int)= 0.04828019 Iteration 7 RMS(Cart)= 0.00007140 RMS(Int)= 0.04821237 Iteration 8 RMS(Cart)= 0.00007114 RMS(Int)= 0.04814474 Iteration 9 RMS(Cart)= 0.00007087 RMS(Int)= 0.04807731 Iteration 10 RMS(Cart)= 0.00007061 RMS(Int)= 0.04801007 Iteration 11 RMS(Cart)= 0.00007035 RMS(Int)= 0.04794303 Iteration 12 RMS(Cart)= 0.00007009 RMS(Int)= 0.04787617 Iteration 13 RMS(Cart)= 0.00006983 RMS(Int)= 0.04780950 Iteration 14 RMS(Cart)= 0.00006957 RMS(Int)= 0.04774302 Iteration 15 RMS(Cart)= 0.00006932 RMS(Int)= 0.04767673 Iteration 16 RMS(Cart)= 0.00006906 RMS(Int)= 0.04761062 Iteration 17 RMS(Cart)= 0.00006880 RMS(Int)= 0.04754469 Iteration 18 RMS(Cart)= 0.00006854 RMS(Int)= 0.04747895 Iteration 19 RMS(Cart)= 0.00006827 RMS(Int)= 0.04741337 Iteration 20 RMS(Cart)= 0.00006801 RMS(Int)= 0.04734796 Iteration 21 RMS(Cart)= 0.00006772 RMS(Int)= 0.04728269 Iteration 22 RMS(Cart)= 0.00006742 RMS(Int)= 0.04721732 Iteration 23 RMS(Cart)= 0.00006703 RMS(Int)= 0.66598153 New curvilinear step failed, DQL= 7.68D+00 SP=-5.10D-01. ITry= 5 IFail=1 DXMaxC= 2.74D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00362206 RMS(Int)= 0.04373280 Iteration 2 RMS(Cart)= 0.00006750 RMS(Int)= 0.04366655 Iteration 3 RMS(Cart)= 0.00006727 RMS(Int)= 0.04360047 Iteration 4 RMS(Cart)= 0.00006705 RMS(Int)= 0.04353456 Iteration 5 RMS(Cart)= 0.00006682 RMS(Int)= 0.04346882 Iteration 6 RMS(Cart)= 0.00006660 RMS(Int)= 0.04340324 Iteration 7 RMS(Cart)= 0.00006638 RMS(Int)= 0.04333784 Iteration 8 RMS(Cart)= 0.00006616 RMS(Int)= 0.04327259 Iteration 9 RMS(Cart)= 0.00006594 RMS(Int)= 0.04320752 Iteration 10 RMS(Cart)= 0.00006572 RMS(Int)= 0.04314260 Iteration 11 RMS(Cart)= 0.00006550 RMS(Int)= 0.04307785 Iteration 12 RMS(Cart)= 0.00006529 RMS(Int)= 0.04301326 Iteration 13 RMS(Cart)= 0.00006508 RMS(Int)= 0.04294882 Iteration 14 RMS(Cart)= 0.00006487 RMS(Int)= 0.04288455 Iteration 15 RMS(Cart)= 0.00006465 RMS(Int)= 0.04282044 Iteration 16 RMS(Cart)= 0.00006445 RMS(Int)= 0.04275648 Iteration 17 RMS(Cart)= 0.00006424 RMS(Int)= 0.04269268 Iteration 18 RMS(Cart)= 0.00006403 RMS(Int)= 0.04262903 Iteration 19 RMS(Cart)= 0.00006383 RMS(Int)= 0.04256554 Iteration 20 RMS(Cart)= 0.00006363 RMS(Int)= 0.04250220 Iteration 21 RMS(Cart)= 0.00006342 RMS(Int)= 0.04243901 Iteration 22 RMS(Cart)= 0.00006322 RMS(Int)= 0.04237597 Iteration 23 RMS(Cart)= 0.00006302 RMS(Int)= 0.04231308 Iteration 24 RMS(Cart)= 0.00006282 RMS(Int)= 0.04225035 Iteration 25 RMS(Cart)= 0.00006262 RMS(Int)= 0.04218776 Iteration 26 RMS(Cart)= 0.00006242 RMS(Int)= 0.04212533 Iteration 27 RMS(Cart)= 0.00006223 RMS(Int)= 0.04206304 Iteration 28 RMS(Cart)= 0.00006203 RMS(Int)= 0.04200090 Iteration 29 RMS(Cart)= 0.00006184 RMS(Int)= 0.04193890 Iteration 30 RMS(Cart)= 0.00006165 RMS(Int)= 0.04187705 Iteration 31 RMS(Cart)= 0.00006146 RMS(Int)= 0.04181535 Iteration 32 RMS(Cart)= 0.00006127 RMS(Int)= 0.04175378 Iteration 33 RMS(Cart)= 0.00006108 RMS(Int)= 0.04169236 Iteration 34 RMS(Cart)= 0.00006089 RMS(Int)= 0.04163108 Iteration 35 RMS(Cart)= 0.00006070 RMS(Int)= 0.04156994 Iteration 36 RMS(Cart)= 0.00006051 RMS(Int)= 0.04150894 Iteration 37 RMS(Cart)= 0.00006033 RMS(Int)= 0.04144808 Iteration 38 RMS(Cart)= 0.00006014 RMS(Int)= 0.04138736 Iteration 39 RMS(Cart)= 0.00005995 RMS(Int)= 0.04132678 Iteration 40 RMS(Cart)= 0.00005977 RMS(Int)= 0.04126633 Iteration 41 RMS(Cart)= 0.00005958 RMS(Int)= 0.04120602 Iteration 42 RMS(Cart)= 0.00005940 RMS(Int)= 0.04114584 Iteration 43 RMS(Cart)= 0.00005921 RMS(Int)= 0.04108580 Iteration 44 RMS(Cart)= 0.00005902 RMS(Int)= 0.04102589 Iteration 45 RMS(Cart)= 0.00005883 RMS(Int)= 0.04096610 Iteration 46 RMS(Cart)= 0.00005864 RMS(Int)= 0.04090642 Iteration 47 RMS(Cart)= 0.00005844 RMS(Int)= 0.04084683 Iteration 48 RMS(Cart)= 0.00005823 RMS(Int)= 0.04078719 Iteration 49 RMS(Cart)= 0.00005797 RMS(Int)= 0.04072382 Iteration 50 RMS(Cart)= 0.00005689 RMS(Int)= 0.66549263 New curvilinear step failed, DQL= 7.66D+00 SP=-7.75D-01. ITry= 6 IFail=1 DXMaxC= 3.41D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00334311 RMS(Int)= 0.03847779 New curvilinear step failed, DQL= 7.69D+00 SP=-3.72D-03. ITry= 7 IFail=1 DXMaxC= 1.74D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.68D+00 SP=-4.76D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.61D+00 SP=-6.42D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01028818 RMS(Int)= 0.01645675 Iteration 2 RMS(Cart)= 0.01327573 RMS(Int)= 0.00660372 Iteration 3 RMS(Cart)= 0.00273751 RMS(Int)= 0.00041680 Iteration 4 RMS(Cart)= 0.00036599 RMS(Int)= 0.00020867 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00020850 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020850 ITry=10 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.44124 -0.00270 0.01766 0.03994 0.02184 -1.41940 Y4 -3.09869 0.00084 0.01000 0.03325 0.01335 -3.08534 Z4 -2.23262 -0.00811 0.00587 -0.02361 0.00317 -2.22945 X8 -1.19637 0.00666 0.00361 0.01259 0.00463 -1.19173 Y8 -3.83926 0.00015 -0.00136 -0.01652 -0.00307 -3.84233 Z8 2.04366 0.01048 -0.01546 -0.00635 -0.01591 2.02775 X15 -6.27525 -0.00744 -0.00664 -0.00084 -0.00668 -6.28193 Y15 -6.87207 0.00565 0.00056 0.01022 0.00177 -6.87029 Z15 -0.87948 0.00808 0.01449 0.05228 0.01968 -0.85979 X17 -7.71432 0.00348 -0.01463 -0.05170 -0.01979 -7.73411 Y17 -5.60987 -0.00665 -0.00920 -0.02696 -0.01205 -5.62192 Z17 0.82261 -0.01045 -0.00489 -0.02232 -0.00694 0.81566 R1 2.06559 -0.00222 0.00660 0.00035 0.00664 2.07223 R2 2.03352 0.00553 -0.01197 -0.00312 -0.01228 2.02124 R3 2.84738 0.00365 -0.01280 0.00107 -0.01254 2.83484 R4 2.76540 0.02061 -0.01357 0.02153 -0.01133 2.75406 R5 2.04090 -0.00187 0.00214 -0.00252 0.00188 2.04279 R6 2.48251 0.04205 -0.07605 -0.06290 -0.08224 2.40027 R7 2.87914 0.03662 0.15080 0.32568 0.18346 3.06261 R8 2.04720 -0.00634 0.01040 0.00126 0.01053 2.05773 R9 2.76821 -0.00193 0.03364 0.04759 0.03805 2.80625 R10 2.04054 -0.00374 0.00492 -0.00067 0.00485 2.04539 R11 2.49472 0.01804 -0.01700 -0.01909 -0.01921 2.47551 R12 2.01265 0.00668 -0.00754 0.00097 -0.00744 2.00521 R13 2.61063 -0.04515 -0.11181 -0.44945 -0.15667 2.45396 R14 2.01743 0.00796 -0.00891 0.00304 -0.00861 2.00882 R15 2.81903 -0.00628 0.04406 0.03595 0.04775 2.86678 R16 2.75790 0.00199 0.02136 0.05650 0.02710 2.78500 R17 2.03073 -0.00165 0.00157 -0.00264 0.00131 2.03204 R18 2.03227 -0.00126 0.00111 -0.00117 0.00100 2.03327 R19 2.78172 -0.00867 0.04415 0.03882 0.04785 2.82957 R20 2.03183 -0.00102 0.00319 -0.00090 0.00310 2.03493 R21 2.53095 0.00474 -0.02739 -0.04200 -0.03175 2.49920 R22 2.03036 0.00010 -0.00072 -0.00170 -0.00089 2.02946 A1 1.87590 -0.00023 -0.00129 -0.00602 -0.00177 1.87413 A2 1.91305 -0.00083 -0.00998 -0.01348 -0.01145 1.90160 A3 1.94810 0.00047 0.00236 0.01151 0.00340 1.95150 A4 2.01367 -0.00096 0.01104 0.00589 0.01166 2.02534 A5 1.94183 0.00143 -0.00238 -0.00057 -0.00262 1.93922 A6 1.77153 0.00016 0.00028 0.00370 0.00092 1.77245 A7 2.09651 0.00324 -0.00961 0.01916 -0.00832 2.08820 A8 1.90378 -0.00234 0.01783 0.01313 0.01922 1.92300 A9 1.65745 -0.00113 -0.00696 -0.06789 -0.01401 1.64343 A10 2.13434 0.00180 0.00165 0.01191 0.00269 2.13703 A11 1.69180 -0.00225 -0.01997 -0.03834 -0.02421 1.66759 A12 1.87466 -0.00115 0.01077 0.02771 0.01370 1.88835 A13 2.20048 0.00038 0.00748 0.00532 0.00801 2.20848 A14 1.90437 -0.00050 -0.00633 -0.00057 -0.00644 1.89793 A15 2.17642 0.00015 -0.00148 -0.00411 -0.00186 2.17455 A16 2.15201 -0.00117 0.00092 0.00065 0.00098 2.15299 A17 1.94423 0.00175 -0.00800 -0.01491 -0.00948 1.93475 A18 2.18530 -0.00055 0.00694 0.01447 0.00837 2.19367 A19 1.87981 0.00127 -0.00369 0.00250 -0.00392 1.87589 A20 2.20396 -0.00279 0.00573 -0.00575 0.00536 2.20931 A21 2.19887 0.00152 -0.00174 0.00310 -0.00123 2.19764 A22 1.69961 0.00083 0.02021 0.04403 0.02431 1.72393 A23 1.61475 0.00612 -0.01238 0.05962 -0.00605 1.60871 A24 1.80912 0.00120 0.01742 -0.00699 0.01642 1.82554 A25 2.14399 0.00225 -0.00829 0.00511 -0.00817 2.13582 A26 2.20740 -0.00271 0.00248 -0.02981 -0.00181 2.20559 A27 1.83102 -0.00303 -0.00744 -0.02022 -0.00953 1.82149 A28 3.13144 -0.00141 -0.00592 0.12627 0.00689 3.13832 A29 2.16955 -0.00220 0.00230 0.00004 0.00230 2.17186 A30 1.88563 0.00578 -0.00422 -0.00002 -0.00421 1.88142 A31 2.22714 -0.00359 0.00196 -0.00128 0.00182 2.22897 A32 2.20877 -0.00199 0.00103 -0.00238 0.00076 2.20953 A33 1.88995 0.00393 0.00191 0.01137 0.00311 1.89305 A34 2.18442 -0.00194 -0.00292 -0.00878 -0.00383 2.18059 A35 2.18358 0.00157 -0.00364 -0.00951 -0.00466 2.17893 A36 1.90560 -0.00565 0.00816 0.00387 0.00865 1.91425 A37 2.19386 0.00408 -0.00445 0.00596 -0.00392 2.18994 A38 1.90731 -0.00125 0.00158 -0.00075 0.00138 1.90869 A39 2.18301 -0.00027 -0.00225 -0.00581 -0.00277 2.18024 A40 2.19279 0.00154 0.00066 0.00658 0.00138 2.19417 D1 -0.72283 -0.00250 -0.01918 -0.05312 -0.02429 -0.74712 D2 1.87185 0.00239 -0.00181 0.02367 0.00053 1.87239 D3 -2.48528 0.00018 0.01097 0.02929 0.01385 -2.47142 D4 1.39707 -0.00412 -0.02066 -0.06729 -0.02732 1.36976 D5 -2.29143 0.00077 -0.00329 0.00950 -0.00250 -2.29392 D6 -0.36537 -0.00144 0.00948 0.01512 0.01082 -0.35455 D7 -2.78474 -0.00277 -0.01778 -0.06248 -0.02383 -2.80857 D8 -0.19005 0.00213 -0.00041 0.01431 0.00099 -0.18906 D9 1.73600 -0.00009 0.01236 0.01993 0.01431 1.75031 D10 1.28955 0.00007 0.00251 -0.00438 0.00198 1.29154 D11 -1.91077 0.00055 0.00009 -0.00031 -0.00001 -1.91077 D12 -0.80588 -0.00093 0.00417 -0.00414 0.00373 -0.80215 D13 2.27699 -0.00046 0.00176 -0.00008 0.00174 2.27873 D14 -2.95715 -0.00060 -0.00787 -0.01304 -0.00933 -2.96647 D15 0.12572 -0.00013 -0.01029 -0.00898 -0.01131 0.11441 D16 -3.02090 -0.00103 -0.00118 -0.00813 -0.00199 -3.02289 D17 0.18503 -0.00137 0.00476 -0.01871 0.00291 0.18794 D18 -0.44039 0.00449 0.01229 0.07339 0.01976 -0.42064 D19 2.76553 0.00414 0.01823 0.06281 0.02466 2.79019 D20 1.48562 0.00165 -0.00443 0.05173 0.00029 1.48591 D21 -1.59164 0.00130 0.00151 0.04115 0.00520 -1.58644 D22 0.54842 0.00243 -0.01643 -0.01721 -0.01782 0.53060 D23 -1.56688 -0.00027 -0.00112 -0.01687 -0.00307 -1.56996 D24 2.49939 -0.00074 0.00240 -0.02237 0.00046 2.49986 D25 -0.10444 0.00145 -0.00996 0.01405 -0.00866 -0.11311 D26 3.00326 0.00125 -0.00233 0.00934 -0.00145 3.00180 D27 3.10039 0.00110 -0.00446 0.00322 -0.00433 3.09606 D28 -0.07509 0.00090 0.00317 -0.00148 0.00288 -0.07221 D29 -0.02558 0.00032 0.01125 -0.00332 0.01078 -0.01480 D30 -3.13340 0.00063 0.00339 0.00159 0.00346 -3.12994 D31 3.05594 0.00078 0.00854 0.00025 0.00841 3.06435 D32 -0.05189 0.00109 0.00069 0.00516 0.00110 -0.05079 D33 2.59677 -0.00142 0.02675 0.00593 0.02799 2.62476 D34 -1.52956 0.00211 0.01904 0.02825 0.02193 -1.50763 D35 0.32057 0.00074 0.01036 0.02232 0.01226 0.33283 D36 -1.36819 0.00091 0.01265 -0.01437 0.01121 -1.35698 D37 1.73176 0.00048 0.01383 -0.04504 0.00932 1.74108 D38 0.38505 0.00634 0.02730 0.07899 0.03500 0.42005 D39 -2.79819 0.00591 0.02849 0.04832 0.03311 -2.76508 D40 3.08506 -0.00174 -0.00096 -0.02186 -0.00307 3.08198 D41 -0.09818 -0.00217 0.00023 -0.05253 -0.00497 -0.10315 D42 1.55593 -0.00412 0.00604 -0.02941 0.00314 1.55908 D43 -1.60302 -0.00385 0.00924 -0.01009 0.00827 -1.59475 D44 -0.36604 -0.00486 -0.03686 -0.06701 -0.04363 -0.40968 D45 2.75819 -0.00460 -0.03366 -0.04770 -0.03851 2.71969 D46 -3.04474 0.00195 -0.00390 0.02681 -0.00125 -3.04599 D47 0.07949 0.00222 -0.00069 0.04613 0.00388 0.08337 D48 -3.05109 0.00052 -0.00120 0.01917 0.00068 -3.05041 D49 0.08005 0.00102 0.00051 0.04068 0.00452 0.08457 D50 0.04708 0.00012 0.00004 -0.01277 -0.00129 0.04579 D51 -3.10497 0.00063 0.00175 0.00874 0.00256 -3.10241 D52 -0.03080 0.00098 -0.00142 -0.01126 -0.00256 -0.03335 D53 3.12314 -0.00057 -0.00032 -0.01373 -0.00170 3.12144 D54 3.10052 0.00148 0.00030 0.00992 0.00124 3.10177 D55 -0.02872 -0.00007 0.00140 0.00745 0.00210 -0.02663 D56 -0.03379 -0.00226 0.00058 -0.02441 -0.00188 -0.03567 D57 3.09537 -0.00072 -0.00055 -0.02203 -0.00278 3.09259 D58 3.09031 -0.00203 0.00382 -0.00514 0.00329 3.09360 D59 -0.06371 -0.00049 0.00269 -0.00276 0.00238 -0.06133 Item Value Threshold Converged? Maximum Force 0.045148 0.000450 NO RMS Force 0.007431 0.000300 NO Maximum Displacement 0.148633 0.001800 NO RMS Displacement 0.026665 0.001200 NO Predicted change in Energy=-8.612378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190604 -1.065929 0.137809 2 1 0 -0.745182 -0.071908 0.264321 3 1 0 -2.246214 -0.962961 0.276077 4 6 0 -0.751114 -1.632691 -1.179776 5 1 0 -0.737098 -0.999873 -2.056075 6 6 0 0.095374 -2.561802 -0.996635 7 1 0 0.662707 -3.082855 -1.766273 8 6 0 -0.630639 -2.033274 1.073041 9 1 0 -0.870801 -2.048699 2.128324 10 6 0 0.125467 -2.901852 0.448599 11 1 0 0.641161 -3.713805 0.896647 12 6 0 -3.339557 -2.853793 -1.754959 13 1 0 -2.187051 -2.312313 -1.500312 14 1 0 -3.105554 -3.300658 -2.690680 15 6 0 -3.324255 -3.635603 -0.454983 16 1 0 -2.753381 -4.532017 -0.291165 17 6 0 -4.092714 -2.974991 0.431631 18 1 0 -4.229324 -3.220431 1.470279 19 6 0 -4.316349 -1.775223 -1.521458 20 1 0 -4.645686 -1.071428 -2.266975 21 6 0 -4.733357 -1.815921 -0.267061 22 1 0 -5.414156 -1.122475 0.190110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096578 0.000000 3 H 1.069595 1.745626 0.000000 4 C 1.500134 2.126381 2.191660 0.000000 5 H 2.241240 2.499085 2.778080 1.080997 0.000000 6 C 2.275596 2.914810 3.107913 1.270168 2.062775 7 H 3.335908 3.895031 4.138474 2.108517 2.526312 8 C 1.457387 2.124642 2.095425 2.291324 3.297062 9 H 2.242824 2.719924 2.549786 3.336302 4.315913 10 C 2.280186 2.966576 3.068213 2.242938 3.261125 11 H 3.307937 3.947810 4.035987 3.252845 4.240707 12 C 3.375948 4.306641 2.982574 2.919240 3.209436 13 H 2.286880 3.195674 2.231549 1.620661 2.033159 14 H 4.081838 4.972747 3.873621 3.257043 3.362427 15 C 3.392211 4.457459 2.973152 3.340365 4.025413 16 H 3.826233 4.922804 3.649266 3.633840 4.433548 17 C 3.486129 4.434169 2.735329 3.945212 4.620599 18 H 3.956156 4.848378 3.233421 4.652059 5.437066 19 C 3.609231 4.340913 2.859434 3.584406 3.701084 20 H 4.209585 4.756094 3.498048 4.082243 3.914927 21 C 3.643831 4.385144 2.684850 4.089606 4.453828 22 H 4.224255 4.786284 3.173120 4.886806 5.189918 6 7 8 9 10 6 C 0.000000 7 H 1.088901 0.000000 8 C 2.256101 3.291818 0.000000 9 H 3.310912 4.311497 1.082376 0.000000 10 C 1.485006 2.286274 1.309981 2.131172 0.000000 11 H 2.282436 2.736733 2.114894 2.564300 1.061111 12 C 3.529739 4.008829 4.001133 4.671490 4.106624 13 H 2.350616 2.964049 3.020335 3.868979 3.081160 14 H 3.696165 3.886097 4.679429 5.457502 4.522567 15 C 3.624955 4.233306 3.486815 3.900151 3.640801 16 H 3.534804 3.993203 3.551169 3.945238 3.390052 17 C 4.444182 5.239890 3.644750 3.757328 4.218849 18 H 5.022197 5.867381 3.810206 3.617410 4.484364 19 C 4.511922 5.153720 4.514695 5.026679 4.988000 20 H 5.129583 5.698734 5.310504 5.875667 5.786941 21 C 4.940168 5.741974 4.321505 4.550977 5.029869 22 H 5.816782 6.678233 4.948854 5.025599 5.824124 11 12 13 14 15 11 H 0.000000 12 C 4.859707 0.000000 13 H 3.963379 1.298582 0.000000 14 H 5.203603 1.063024 1.799292 0.000000 15 C 4.190173 1.517035 2.033972 2.271202 0.000000 16 H 3.688263 2.302766 2.590338 2.719917 1.075311 17 C 4.813696 2.315839 2.793403 3.290801 1.346485 18 H 4.928904 3.365748 3.717521 4.310786 2.167522 19 C 5.846558 1.473757 2.196093 2.271577 2.362760 20 H 6.703836 2.268250 2.858751 2.742444 3.406536 21 C 5.817356 2.287728 2.872453 3.275381 2.309140 22 H 6.624278 3.329372 3.832421 4.286383 3.331613 16 17 18 19 20 16 H 0.000000 17 C 2.177287 0.000000 18 H 2.646006 1.075961 0.000000 19 C 3.399472 2.303044 3.323656 0.000000 20 H 4.411386 3.348403 4.331124 1.076840 0.000000 21 C 3.361260 1.497344 2.290207 1.322521 2.135793 22 H 4.351590 2.288309 2.728384 2.135586 2.574960 21 22 21 C 0.000000 22 H 1.073946 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.127855 0.184162 1.248120 2 1 0 -1.619608 0.080668 2.222775 3 1 0 -0.113011 0.468293 1.430863 4 6 0 -1.327148 -1.079817 0.465151 5 1 0 -1.217677 -2.036258 0.956875 6 6 0 -2.161988 -0.887344 -0.472572 7 1 0 -2.578567 -1.644393 -1.135175 8 6 0 -1.802187 1.160843 0.402338 9 1 0 -1.737794 2.229763 0.559824 10 6 0 -2.417542 0.570612 -0.592155 11 1 0 -2.973386 1.054737 -1.355447 12 6 0 1.358338 -1.041711 -0.678821 13 1 0 0.162933 -1.059744 -0.171874 14 1 0 1.295244 -1.920104 -1.274191 15 6 0 1.155323 0.346706 -1.255432 16 1 0 0.594347 0.558414 -2.148056 17 6 0 1.746570 1.227311 -0.425983 18 1 0 1.718959 2.300089 -0.503927 19 6 0 2.248604 -0.831154 0.476623 20 1 0 2.672907 -1.617440 1.077710 21 6 0 2.455549 0.463617 0.649265 22 1 0 3.029671 0.906616 1.441412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5233188 0.9367921 0.8892645 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.2620165388 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.34D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010702 -0.000243 0.000309 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.529495484 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.9996 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 -0.005485408 0.017730909 -0.004776555 2 1 -0.001954736 -0.003687712 -0.000757401 3 1 -0.010374782 0.003646393 -0.002302074 4 6 -0.011295678 0.108702048 -0.022164507 5 1 -0.011572664 -0.008027414 -0.003213955 6 6 0.063823011 -0.088468623 0.016877478 7 1 -0.003016138 0.006217125 0.007846562 8 6 -0.002359952 -0.001699954 0.040706543 9 1 0.002916753 0.001204413 -0.005058421 10 6 0.010990773 -0.010238977 -0.019550897 11 1 0.006236454 -0.008412603 0.001655410 12 6 0.072314527 0.023808576 0.046262879 13 1 -0.074324161 -0.031087326 -0.024228598 14 1 -0.012332648 -0.009321211 -0.012467812 15 6 -0.021127797 0.010023794 -0.008703602 16 1 0.001193413 0.003893951 0.000786707 17 6 -0.006956278 0.005412558 -0.016459549 18 1 -0.000149218 0.000540487 -0.001606458 19 6 -0.003160880 -0.002136879 -0.023047292 20 1 0.003729879 -0.000425256 0.000997936 21 6 0.002809664 -0.017396205 0.027747325 22 1 0.000095864 -0.000278094 0.001456280 ------------------------------------------------------------------- Cartesian Forces: Max 0.108702048 RMS 0.026375488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097093154 RMS 0.011655742 Search for a local minimum. Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -6.69D-03 DEPred=-8.61D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.0363D+00 9.0495D-01 Trust test= 7.77D-01 RLast= 3.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00489 0.01160 0.01270 0.01409 Eigenvalues --- 0.01565 0.01776 0.01829 0.01863 0.02011 Eigenvalues --- 0.02168 0.02225 0.02631 0.03527 0.04811 Eigenvalues --- 0.05406 0.06159 0.06733 0.08011 0.08603 Eigenvalues --- 0.08885 0.09797 0.10895 0.11761 0.15427 Eigenvalues --- 0.15919 0.15982 0.15996 0.16006 0.16013 Eigenvalues --- 0.16072 0.16285 0.17170 0.21407 0.22863 Eigenvalues --- 0.26074 0.28271 0.30532 0.31069 0.31499 Eigenvalues --- 0.31809 0.32344 0.32847 0.33815 0.34551 Eigenvalues --- 0.34925 0.34932 0.34978 0.35075 0.35102 Eigenvalues --- 0.35171 0.35306 0.35438 0.39092 0.42264 Eigenvalues --- 0.44698 0.49904 0.49997 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.50530 0.56512 0.85989 Eigenvalues --- 1.05037 RFO step: Lambda=-6.21407063D-02 EMin= 1.15298019D-04 Quartic linear search produced a step of 0.30247. Iteration 1 RMS(Cart)= 0.00539872 RMS(Int)= 0.66733298 Iteration 2 RMS(Cart)= 0.00156924 RMS(Int)= 0.66694763 Iteration 3 RMS(Cart)= 0.00152848 RMS(Int)= 0.66656028 Iteration 4 RMS(Cart)= 0.00555739 RMS(Int)= 0.66172079 Iteration 5 RMS(Cart)= 0.00464354 RMS(Int)= 0.06067804 Iteration 6 RMS(Cart)= 0.00009711 RMS(Int)= 0.06059807 Iteration 7 RMS(Cart)= 0.00009650 RMS(Int)= 0.06051854 Iteration 8 RMS(Cart)= 0.00009587 RMS(Int)= 0.06043947 Iteration 9 RMS(Cart)= 0.00009518 RMS(Int)= 0.06036091 Iteration 10 RMS(Cart)= 0.00009434 RMS(Int)= 0.06028313 Iteration 11 RMS(Cart)= 0.00009231 RMS(Int)= 0.66755957 Iteration 12 RMS(Cart)= 0.00127535 RMS(Int)= 0.05945498 Iteration 13 RMS(Cart)= 0.00006012 RMS(Int)= 0.05940526 Iteration 14 RMS(Cart)= 0.00005986 RMS(Int)= 0.05935574 Iteration 15 RMS(Cart)= 0.00005960 RMS(Int)= 0.05930641 Iteration 16 RMS(Cart)= 0.00005931 RMS(Int)= 0.05925729 Iteration 17 RMS(Cart)= 0.00005899 RMS(Int)= 0.05920844 Iteration 18 RMS(Cart)= 0.00005856 RMS(Int)= 0.05916240 Iteration 19 RMS(Cart)= 0.00004932 RMS(Int)= 0.66755163 Iteration 20 RMS(Cart)= 0.00034864 RMS(Int)= 0.05901160 Iteration 21 RMS(Cart)= 0.00003837 RMS(Int)= 0.05898031 Iteration 22 RMS(Cart)= 0.00003648 RMS(Int)= 0.66750932 Iteration 23 RMS(Cart)= 0.00034596 RMS(Int)= 0.05884064 Iteration 24 RMS(Cart)= 0.00002830 RMS(Int)= 0.05881709 Iteration 25 RMS(Cart)= 0.00002814 RMS(Int)= 0.66746751 Iteration 26 RMS(Cart)= 0.00034345 RMS(Int)= 0.05868388 Iteration 27 RMS(Cart)= 0.00002408 RMS(Int)= 0.05866380 Iteration 28 RMS(Cart)= 0.00002401 RMS(Int)= 0.05864378 Iteration 29 RMS(Cart)= 0.00002392 RMS(Int)= 0.05862387 Iteration 30 RMS(Cart)= 0.00002374 RMS(Int)= 0.66742561 Iteration 31 RMS(Cart)= 0.00034071 RMS(Int)= 0.05849609 Iteration 32 RMS(Cart)= 0.00001813 RMS(Int)= 0.05848094 Iteration 33 RMS(Cart)= 0.00001809 RMS(Int)= 0.05846583 Iteration 34 RMS(Cart)= 0.00001803 RMS(Int)= 0.05845077 Iteration 35 RMS(Cart)= 0.00001796 RMS(Int)= 0.05843585 Iteration 36 RMS(Cart)= 0.00001770 RMS(Int)= 0.66738424 Iteration 37 RMS(Cart)= 0.00033805 RMS(Int)= 0.05831438 Iteration 38 RMS(Cart)= 0.00001184 RMS(Int)= 0.05830447 Iteration 39 RMS(Cart)= 0.00001182 RMS(Int)= 0.05829458 Iteration 40 RMS(Cart)= 0.00001179 RMS(Int)= 0.05828471 Iteration 41 RMS(Cart)= 0.00001177 RMS(Int)= 0.05827486 Iteration 42 RMS(Cart)= 0.00001174 RMS(Int)= 0.05826504 Iteration 43 RMS(Cart)= 0.00001169 RMS(Int)= 0.05825537 Iteration 44 RMS(Cart)= 0.00001123 RMS(Int)= 0.66734341 Iteration 45 RMS(Cart)= 0.00033549 RMS(Int)= 0.05814028 Iteration 46 RMS(Cart)= 0.00000589 RMS(Int)= 0.05813534 Iteration 47 RMS(Cart)= 0.00000589 RMS(Int)= 0.05813040 Iteration 48 RMS(Cart)= 0.00000588 RMS(Int)= 0.05812547 Iteration 49 RMS(Cart)= 0.00000587 RMS(Int)= 0.05812054 Iteration 50 RMS(Cart)= 0.00000586 RMS(Int)= 0.05811563 Iteration 51 RMS(Cart)= 0.00000586 RMS(Int)= 0.05811071 Iteration 52 RMS(Cart)= 0.00000585 RMS(Int)= 0.05810581 Iteration 53 RMS(Cart)= 0.00000584 RMS(Int)= 0.05810091 Iteration 54 RMS(Cart)= 0.00000583 RMS(Int)= 0.05809601 Iteration 55 RMS(Cart)= 0.00000582 RMS(Int)= 0.05809113 Iteration 56 RMS(Cart)= 0.00000581 RMS(Int)= 0.05808625 Iteration 57 RMS(Cart)= 0.00000580 RMS(Int)= 0.05808140 Iteration 58 RMS(Cart)= 0.00000578 RMS(Int)= 0.66728260 New curvilinear step failed, DQL= 7.41D+00 SP=-3.35D-01. ITry= 1 IFail=1 DXMaxC= 7.25D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00490738 RMS(Int)= 0.66701483 Iteration 2 RMS(Cart)= 0.00138121 RMS(Int)= 0.66664319 Iteration 3 RMS(Cart)= 0.00134736 RMS(Int)= 0.66616403 Iteration 4 RMS(Cart)= 0.00520829 RMS(Int)= 0.66082158 Iteration 5 RMS(Cart)= 0.00417453 RMS(Int)= 0.05472641 Iteration 6 RMS(Cart)= 0.00021285 RMS(Int)= 0.05454189 Iteration 7 RMS(Cart)= 0.00020940 RMS(Int)= 0.05435885 Iteration 8 RMS(Cart)= 0.00020390 RMS(Int)= 0.66654786 Iteration 9 RMS(Cart)= 0.00113493 RMS(Int)= 0.05344961 Iteration 10 RMS(Cart)= 0.00017277 RMS(Int)= 0.05329884 Iteration 11 RMS(Cart)= 0.00016921 RMS(Int)= 0.66652597 Iteration 12 RMS(Cart)= 0.00109428 RMS(Int)= 0.05244329 Iteration 13 RMS(Cart)= 0.00014544 RMS(Int)= 0.05231655 Iteration 14 RMS(Cart)= 0.00014349 RMS(Int)= 0.05218982 Iteration 15 RMS(Cart)= 0.00013512 RMS(Int)= 0.66652708 Iteration 16 RMS(Cart)= 0.00108099 RMS(Int)= 0.05138078 Iteration 17 RMS(Cart)= 0.00010095 RMS(Int)= 0.05129268 Iteration 18 RMS(Cart)= 0.00010003 RMS(Int)= 0.05120525 Iteration 19 RMS(Cart)= 0.00009832 RMS(Int)= 0.66654572 Iteration 20 RMS(Cart)= 0.00105625 RMS(Int)= 0.05044779 Iteration 21 RMS(Cart)= 0.00007643 RMS(Int)= 0.05038104 Iteration 22 RMS(Cart)= 0.00007600 RMS(Int)= 0.05031462 Iteration 23 RMS(Cart)= 0.00007551 RMS(Int)= 0.05024858 Iteration 24 RMS(Cart)= 0.00007485 RMS(Int)= 0.05018373 Iteration 25 RMS(Cart)= 0.00006850 RMS(Int)= 0.66654019 Iteration 26 RMS(Cart)= 0.00103248 RMS(Int)= 0.04947104 Iteration 27 RMS(Cart)= 0.00004533 RMS(Int)= 0.04943137 Iteration 28 RMS(Cart)= 0.00004519 RMS(Int)= 0.04939181 Iteration 29 RMS(Cart)= 0.00004504 RMS(Int)= 0.04935236 Iteration 30 RMS(Cart)= 0.00004487 RMS(Int)= 0.04931304 Iteration 31 RMS(Cart)= 0.00004469 RMS(Int)= 0.04927387 Iteration 32 RMS(Cart)= 0.00004445 RMS(Int)= 0.04923497 Iteration 33 RMS(Cart)= 0.00004393 RMS(Int)= 0.66651144 Iteration 34 RMS(Cart)= 0.00101019 RMS(Int)= 0.04855879 Iteration 35 RMS(Cart)= 0.00002663 RMS(Int)= 0.04853547 Iteration 36 RMS(Cart)= 0.00002659 RMS(Int)= 0.04851218 Iteration 37 RMS(Cart)= 0.00002654 RMS(Int)= 0.04848892 Iteration 38 RMS(Cart)= 0.00002649 RMS(Int)= 0.04846570 Iteration 39 RMS(Cart)= 0.00002644 RMS(Int)= 0.04844251 Iteration 40 RMS(Cart)= 0.00002639 RMS(Int)= 0.04841936 Iteration 41 RMS(Cart)= 0.00002634 RMS(Int)= 0.04839625 Iteration 42 RMS(Cart)= 0.00002628 RMS(Int)= 0.04837319 Iteration 43 RMS(Cart)= 0.00002622 RMS(Int)= 0.04835017 Iteration 44 RMS(Cart)= 0.00002616 RMS(Int)= 0.04832721 Iteration 45 RMS(Cart)= 0.00002608 RMS(Int)= 0.04830432 Iteration 46 RMS(Cart)= 0.00002596 RMS(Int)= 0.04828162 Iteration 47 RMS(Cart)= 0.00002561 RMS(Int)= 0.66645045 Iteration 48 RMS(Cart)= 0.00026156 RMS(Int)= 0.04817897 Iteration 49 RMS(Cart)= 0.00002114 RMS(Int)= 0.04816039 Iteration 50 RMS(Cart)= 0.00002105 RMS(Int)= 0.04814200 Iteration 51 RMS(Cart)= 0.00002069 RMS(Int)= 0.66641995 Iteration 52 RMS(Cart)= 0.00026016 RMS(Int)= 0.04804428 Iteration 53 RMS(Cart)= 0.00001636 RMS(Int)= 0.04802988 Iteration 54 RMS(Cart)= 0.00001632 RMS(Int)= 0.04801552 Iteration 55 RMS(Cart)= 0.00001625 RMS(Int)= 0.66638949 Iteration 56 RMS(Cart)= 0.00025884 RMS(Int)= 0.04792139 Iteration 57 RMS(Cart)= 0.00001392 RMS(Int)= 0.04790912 Iteration 58 RMS(Cart)= 0.00001390 RMS(Int)= 0.04789686 Iteration 59 RMS(Cart)= 0.00001387 RMS(Int)= 0.04788464 Iteration 60 RMS(Cart)= 0.00001383 RMS(Int)= 0.04787248 Iteration 61 RMS(Cart)= 0.00001373 RMS(Int)= 0.66635952 Iteration 62 RMS(Cart)= 0.00025745 RMS(Int)= 0.04778173 Iteration 63 RMS(Cart)= 0.00001020 RMS(Int)= 0.04777272 Iteration 64 RMS(Cart)= 0.00001019 RMS(Int)= 0.04776373 Iteration 65 RMS(Cart)= 0.00001018 RMS(Int)= 0.04775475 Iteration 66 RMS(Cart)= 0.00001016 RMS(Int)= 0.04774578 Iteration 67 RMS(Cart)= 0.00001013 RMS(Int)= 0.04773686 Iteration 68 RMS(Cart)= 0.00001007 RMS(Int)= 0.66632968 Iteration 69 RMS(Cart)= 0.00025611 RMS(Int)= 0.04764986 Iteration 70 RMS(Cart)= 0.00000671 RMS(Int)= 0.04764393 Iteration 71 RMS(Cart)= 0.00000671 RMS(Int)= 0.04763800 Iteration 72 RMS(Cart)= 0.00000670 RMS(Int)= 0.04763208 Iteration 73 RMS(Cart)= 0.00000670 RMS(Int)= 0.04762616 Iteration 74 RMS(Cart)= 0.00000669 RMS(Int)= 0.04762025 Iteration 75 RMS(Cart)= 0.00000668 RMS(Int)= 0.04761435 Iteration 76 RMS(Cart)= 0.00000667 RMS(Int)= 0.04760845 Iteration 77 RMS(Cart)= 0.00000666 RMS(Int)= 0.04760258 Iteration 78 RMS(Cart)= 0.00000663 RMS(Int)= 0.66630006 Iteration 79 RMS(Cart)= 0.00025479 RMS(Int)= 0.04751908 Iteration 80 RMS(Cart)= 0.00000352 RMS(Int)= 0.04751597 Iteration 81 RMS(Cart)= 0.00000352 RMS(Int)= 0.04751286 Iteration 82 RMS(Cart)= 0.00000352 RMS(Int)= 0.04750975 Iteration 83 RMS(Cart)= 0.00000351 RMS(Int)= 0.04750664 Iteration 84 RMS(Cart)= 0.00000351 RMS(Int)= 0.04750353 Iteration 85 RMS(Cart)= 0.00000351 RMS(Int)= 0.04750043 Iteration 86 RMS(Cart)= 0.00000351 RMS(Int)= 0.04749732 Iteration 87 RMS(Cart)= 0.00000351 RMS(Int)= 0.04749422 Iteration 88 RMS(Cart)= 0.00000351 RMS(Int)= 0.04749112 Iteration 89 RMS(Cart)= 0.00000350 RMS(Int)= 0.04748802 Iteration 90 RMS(Cart)= 0.00000350 RMS(Int)= 0.04748492 Iteration 91 RMS(Cart)= 0.00000350 RMS(Int)= 0.04748182 Iteration 92 RMS(Cart)= 0.00000350 RMS(Int)= 0.04747872 Iteration 93 RMS(Cart)= 0.00000349 RMS(Int)= 0.04747563 Iteration 94 RMS(Cart)= 0.00000349 RMS(Int)= 0.04747255 Iteration 95 RMS(Cart)= 0.00000349 RMS(Int)= 0.04746946 Iteration 96 RMS(Cart)= 0.00000348 RMS(Int)= 0.04746639 Iteration 97 RMS(Cart)= 0.00000346 RMS(Int)= 0.66627071 Iteration 98 RMS(Cart)= 0.00025347 RMS(Int)= 0.04738634 Iteration 99 RMS(Cart)= 0.00000026 RMS(Int)= 0.04738611 ITry= 2 IFail=0 DXMaxC= 8.40D-02 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.41940 -0.00281 0.00661 0.02598 0.01940 -1.40000 Y4 -3.08534 0.00102 0.00404 0.03654 0.02045 -3.06489 Z4 -2.22945 -0.01026 0.00096 -0.04971 -0.01437 -2.24383 X8 -1.19173 0.00799 0.00140 0.03948 0.01169 -1.18005 Y8 -3.84233 0.00037 -0.00093 -0.01923 -0.00566 -3.84799 Z8 2.02775 0.01307 -0.00481 0.02712 0.00446 2.03221 X15 -6.28193 -0.00627 -0.00202 0.00287 -0.01183 -6.29376 Y15 -6.87029 0.00416 0.00054 0.01619 -0.00657 -6.87687 Z15 -0.85979 0.00551 0.00595 0.06456 0.02275 -0.83704 X17 -7.73411 0.00108 -0.00599 -0.06833 -0.01926 -7.75337 Y17 -5.62192 -0.00556 -0.00364 -0.03350 -0.00822 -5.63014 Z17 0.81566 -0.00832 -0.00210 -0.04197 -0.01283 0.80283 R1 2.07223 -0.00422 0.00201 -0.01307 -0.00396 2.06827 R2 2.02124 0.01029 -0.00371 0.02315 0.00706 2.02830 R3 2.83484 0.00399 -0.00379 0.02438 0.00555 2.84039 R4 2.75406 0.02960 -0.00343 0.08390 0.03552 2.78958 R5 2.04279 -0.00224 0.00057 -0.00929 -0.00311 2.03968 R6 2.40027 0.09709 -0.02487 0.09702 0.02317 2.42345 R7 3.06261 0.03680 0.05549 0.30982 0.09531 3.15792 R8 2.05773 -0.01009 0.00318 -0.02272 -0.00705 2.05068 R9 2.80625 -0.00953 0.01151 0.01732 0.01241 2.81866 R10 2.04539 -0.00560 0.00147 -0.01350 -0.00438 2.04102 R11 2.47551 0.03175 -0.00581 0.01331 0.00614 2.48164 R12 2.00521 0.01017 -0.00225 0.02183 0.00716 2.01237 R13 2.45396 -0.04688 -0.04739 -0.52522 -0.11119 2.34277 R14 2.00882 0.01218 -0.00260 0.03152 0.01064 2.01947 R15 2.86678 -0.01339 0.01444 -0.02596 -0.00713 2.85965 R16 2.78500 -0.00191 0.00820 0.05227 0.02281 2.80781 R17 2.03204 -0.00249 0.00040 -0.00875 -0.00304 2.02900 R18 2.03327 -0.00166 0.00030 -0.00480 -0.00163 2.03164 R19 2.82957 -0.02017 0.01447 -0.02939 -0.00508 2.82449 R20 2.03493 -0.00211 0.00094 -0.00929 -0.00303 2.03191 R21 2.49920 0.01821 -0.00960 -0.01272 -0.00889 2.49032 R22 2.02946 0.00038 -0.00027 -0.00108 -0.00049 2.02898 A1 1.87413 -0.00061 -0.00054 -0.00660 -0.00353 1.87060 A2 1.90160 0.00061 -0.00346 -0.01052 -0.00407 1.89753 A3 1.95150 0.00049 0.00103 0.00876 0.00537 1.95687 A4 2.02534 -0.00202 0.00353 -0.00470 0.00151 2.02685 A5 1.93922 0.00282 -0.00079 0.01245 0.00605 1.94526 A6 1.77245 -0.00125 0.00028 0.00145 -0.00499 1.76746 A7 2.08820 0.00469 -0.00252 0.04099 0.00126 2.08946 A8 1.92300 -0.00606 0.00581 -0.01286 0.00644 1.92944 A9 1.64343 -0.00149 -0.00424 -0.06503 -0.02237 1.62106 A10 2.13703 0.00457 0.00081 0.02472 0.01183 2.14886 A11 1.66759 -0.00227 -0.00732 -0.04009 -0.02034 1.64726 A12 1.88835 -0.00193 0.00414 0.00852 0.00452 1.89287 A13 2.20848 0.00324 0.00242 0.00172 0.00390 2.21238 A14 1.89793 -0.00461 -0.00195 0.00615 -0.00328 1.89465 A15 2.17455 0.00141 -0.00056 -0.00739 -0.00041 2.17414 A16 2.15299 -0.00518 0.00030 -0.00710 -0.00273 2.15026 A17 1.93475 0.01054 -0.00287 0.00139 -0.00020 1.93456 A18 2.19367 -0.00531 0.00253 0.00589 0.00296 2.19663 A19 1.87589 0.00181 -0.00119 0.01029 0.00414 1.88003 A20 2.20931 -0.00384 0.00162 -0.02088 -0.00747 2.20184 A21 2.19764 0.00202 -0.00037 0.01037 0.00330 2.20094 A22 1.72393 0.00154 0.00735 0.05502 0.01963 1.74355 A23 1.60871 0.00794 -0.00183 0.09932 0.02647 1.63518 A24 1.82554 0.00060 0.00497 -0.00742 0.00926 1.83480 A25 2.13582 0.00190 -0.00247 0.00647 -0.01774 2.11808 A26 2.20559 -0.00300 -0.00055 -0.04956 -0.00234 2.20325 A27 1.82149 -0.00362 -0.00288 -0.02913 -0.01090 1.81059 A28 3.13832 -0.00173 0.00208 0.11805 0.00311 3.14143 A29 2.17186 -0.00425 0.00070 -0.01034 -0.00343 2.16842 A30 1.88142 0.00863 -0.00127 0.01924 0.00633 1.88775 A31 2.22897 -0.00444 0.00055 -0.01044 -0.00337 2.22560 A32 2.20953 -0.00121 0.00023 -0.00242 -0.00081 2.20871 A33 1.89305 0.00312 0.00094 0.01369 0.00544 1.89849 A34 2.18059 -0.00190 -0.00116 -0.01114 -0.00461 2.17598 A35 2.17893 0.00133 -0.00141 -0.01157 -0.00482 2.17410 A36 1.91425 -0.00612 0.00262 -0.00601 -0.00121 1.91304 A37 2.18994 0.00480 -0.00119 0.01778 0.00609 2.19602 A38 1.90869 -0.00237 0.00042 -0.00517 -0.00227 1.90641 A39 2.18024 -0.00022 -0.00084 -0.00859 -0.00326 2.17699 A40 2.19417 0.00261 0.00042 0.01393 0.00559 2.19976 D1 -0.74712 -0.00312 -0.00735 -0.06275 -0.02771 -0.77482 D2 1.87239 0.00369 0.00016 0.03640 0.01192 1.88431 D3 -2.47142 -0.00037 0.00419 0.01539 0.00875 -2.46267 D4 1.36976 -0.00486 -0.00826 -0.08291 -0.03445 1.33531 D5 -2.29392 0.00195 -0.00076 0.01623 0.00517 -2.28875 D6 -0.35455 -0.00210 0.00327 -0.00478 0.00201 -0.35254 D7 -2.80857 -0.00331 -0.00721 -0.06906 -0.02965 -2.83822 D8 -0.18906 0.00350 0.00030 0.03009 0.00997 -0.17909 D9 1.75031 -0.00056 0.00433 0.00908 0.00681 1.75712 D10 1.29154 0.00017 0.00060 -0.00662 -0.00147 1.29006 D11 -1.91077 0.00087 0.00000 -0.00334 -0.00083 -1.91160 D12 -0.80215 -0.00132 0.00113 -0.01268 -0.00482 -0.80697 D13 2.27873 -0.00062 0.00053 -0.00939 -0.00417 2.27455 D14 -2.96647 0.00041 -0.00282 -0.01429 -0.00665 -2.97312 D15 0.11441 0.00110 -0.00342 -0.01101 -0.00600 0.10840 D16 -3.02289 -0.00144 -0.00060 -0.02389 -0.00603 -3.02892 D17 0.18794 -0.00209 0.00088 -0.03100 -0.00925 0.17869 D18 -0.42064 0.00550 0.00598 0.08381 0.03139 -0.38925 D19 2.79019 0.00485 0.00746 0.07670 0.02816 2.81836 D20 1.48591 0.00360 0.00009 0.05190 0.01489 1.50079 D21 -1.58644 0.00296 0.00157 0.04479 0.01166 -1.57478 D22 0.53060 0.00381 -0.00539 0.01588 -0.00736 0.52325 D23 -1.56996 -0.00040 -0.00093 -0.00995 -0.00310 -1.57306 D24 2.49986 -0.00369 0.00014 -0.02127 -0.00812 2.49173 D25 -0.11311 0.00280 -0.00262 0.02300 0.00639 -0.10672 D26 3.00180 0.00213 -0.00044 0.01444 0.00528 3.00709 D27 3.09606 0.00208 -0.00131 0.01563 0.00304 3.09910 D28 -0.07221 0.00141 0.00087 0.00707 0.00193 -0.07028 D29 -0.01480 0.00036 0.00326 -0.00315 0.00102 -0.01378 D30 -3.12994 0.00114 0.00105 0.00594 0.00234 -3.12760 D31 3.06435 0.00111 0.00254 -0.00033 0.00145 3.06580 D32 -0.05079 0.00189 0.00033 0.00876 0.00276 -0.04803 D33 2.62476 -0.00215 0.00847 -0.01907 0.03058 2.65534 D34 -1.50763 0.00168 0.00663 0.01640 0.02171 -1.48592 D35 0.33283 0.00021 0.00371 0.01317 0.01917 0.35201 D36 -1.35698 0.00033 0.00339 -0.01161 0.00516 -1.35182 D37 1.74108 -0.00099 0.00282 -0.04729 -0.00474 1.73634 D38 0.42005 0.00770 0.01059 0.12044 0.04233 0.46238 D39 -2.76508 0.00638 0.01001 0.08476 0.03243 -2.73265 D40 3.08198 -0.00209 -0.00093 -0.02814 -0.01037 3.07161 D41 -0.10315 -0.00341 -0.00150 -0.06383 -0.02027 -0.12342 D42 1.55908 -0.00479 0.00095 -0.05383 -0.01309 1.54599 D43 -1.59475 -0.00437 0.00250 -0.03639 -0.00783 -1.60258 D44 -0.40968 -0.00568 -0.01320 -0.09345 -0.04734 -0.45702 D45 2.71969 -0.00526 -0.01165 -0.07601 -0.04209 2.67760 D46 -3.04599 0.00284 -0.00038 0.04210 0.01471 -3.03129 D47 0.08337 0.00326 0.00117 0.05954 0.01996 0.10333 D48 -3.05041 0.00125 0.00021 0.02404 0.00718 -3.04323 D49 0.08457 0.00201 0.00137 0.04679 0.01423 0.09880 D50 0.04579 -0.00010 -0.00039 -0.01312 -0.00313 0.04266 D51 -3.10241 0.00066 0.00077 0.00964 0.00392 -3.09849 D52 -0.03335 0.00093 -0.00077 -0.00679 -0.00052 -0.03387 D53 3.12144 -0.00092 -0.00051 -0.02032 -0.00633 3.11511 D54 3.10177 0.00167 0.00038 0.01554 0.00639 3.10816 D55 -0.02663 -0.00018 0.00063 0.00200 0.00058 -0.02605 D56 -0.03567 -0.00284 -0.00057 -0.03587 -0.01308 -0.04874 D57 3.09259 -0.00100 -0.00084 -0.02241 -0.00725 3.08534 D58 3.09360 -0.00245 0.00099 -0.01855 -0.00783 3.08576 D59 -0.06133 -0.00061 0.00072 -0.00510 -0.00201 -0.06334 Item Value Threshold Converged? Maximum Force 0.097093 0.000450 NO RMS Force 0.011656 0.000300 NO Maximum Displacement 0.084029 0.001800 NO RMS Displacement 0.023645 0.001200 NO Predicted change in Energy=-1.473483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208213 -1.065822 0.128524 2 1 0 -0.788495 -0.062969 0.255073 3 1 0 -2.270720 -0.983202 0.256179 4 6 0 -0.740848 -1.621869 -1.187382 5 1 0 -0.758523 -0.998393 -2.068274 6 6 0 0.126075 -2.548547 -1.002067 7 1 0 0.704670 -3.058660 -1.765357 8 6 0 -0.624455 -2.036270 1.075399 9 1 0 -0.868852 -2.056607 2.127248 10 6 0 0.153330 -2.889595 0.449736 11 1 0 0.685628 -3.697003 0.895564 12 6 0 -3.313759 -2.864643 -1.742918 13 1 0 -2.217891 -2.335420 -1.506371 14 1 0 -3.090137 -3.342692 -2.672160 15 6 0 -3.330514 -3.639080 -0.442945 16 1 0 -2.763388 -4.533258 -0.265050 17 6 0 -4.102905 -2.979340 0.424839 18 1 0 -4.252545 -3.221624 1.461535 19 6 0 -4.317630 -1.790742 -1.526883 20 1 0 -4.644164 -1.099766 -2.283235 21 6 0 -4.742826 -1.827126 -0.280076 22 1 0 -5.433072 -1.140244 0.172206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094484 0.000000 3 H 1.073333 1.744655 0.000000 4 C 1.503071 2.124409 2.198243 0.000000 5 H 2.243365 2.504767 2.773094 1.079354 0.000000 6 C 2.292822 2.931713 3.126998 1.282432 2.079012 7 H 3.349225 3.909712 4.152961 2.118478 2.545072 8 C 1.476183 2.143307 2.119024 2.303357 3.313283 9 H 2.256484 2.736072 2.572611 3.345467 4.328324 10 C 2.298505 2.985757 3.089954 2.255402 3.278490 11 H 3.331380 3.973597 4.063683 3.267977 4.260563 12 C 3.342360 4.268291 2.936689 2.910838 3.180876 13 H 2.303087 3.210903 2.222132 1.671097 2.057457 14 H 4.070577 4.962140 3.848871 3.268785 3.361077 15 C 3.384138 4.442709 2.943744 3.365961 4.028655 16 H 3.820547 4.914694 3.621781 3.662997 4.445938 17 C 3.482613 4.418072 2.714759 3.968048 4.617862 18 H 3.961357 4.840691 3.223514 4.680597 5.441552 19 C 3.596436 4.314552 2.832185 3.596824 3.686212 20 H 4.198034 4.731188 3.477851 4.087708 3.892902 21 C 3.638684 4.362954 2.666662 4.108669 4.445123 22 H 4.225740 4.768594 3.167363 4.908911 5.185680 6 7 8 9 10 6 C 0.000000 7 H 1.085172 0.000000 8 C 2.267507 3.298749 0.000000 9 H 3.320316 4.316532 1.080060 0.000000 10 C 1.491573 2.288929 1.313228 2.133722 0.000000 11 H 2.287586 2.736483 2.122897 2.573781 1.064899 12 C 3.532880 4.023173 3.982646 4.648513 4.102324 13 H 2.407057 3.021839 3.048617 3.885979 3.123484 14 H 3.709973 3.911972 4.672314 5.442649 4.524556 15 C 3.667409 4.285834 3.492438 3.894855 3.673659 16 H 3.582076 4.056203 3.550603 3.930160 3.423418 17 C 4.483962 5.283562 3.662270 3.769447 4.257253 18 H 5.068992 5.917209 3.836300 3.640030 4.532737 19 C 4.538306 5.185362 4.524566 5.031643 5.010387 20 H 5.147382 5.719745 5.321233 5.883951 5.804185 21 C 4.974728 5.779096 4.340741 4.566787 5.062984 22 H 5.853748 6.716126 4.974075 5.049160 5.860473 11 12 13 14 15 11 H 0.000000 12 C 4.863076 0.000000 13 H 4.006697 1.239741 0.000000 14 H 5.206782 1.068657 1.770444 0.000000 15 C 4.233716 1.513263 2.017011 2.261642 0.000000 16 H 3.733907 2.295926 2.582428 2.705252 1.073700 17 C 4.864840 2.309778 2.774434 3.278586 1.335999 18 H 4.993181 3.358165 3.705892 4.295728 2.156723 19 C 5.876620 1.485830 2.169332 2.286252 2.359168 20 H 6.727338 2.275238 2.831459 2.756262 3.400068 21 C 5.860604 2.293160 2.852624 3.278779 2.303113 22 H 6.670739 3.336576 3.818830 4.293081 3.323153 16 17 18 19 20 16 H 0.000000 17 C 2.164465 0.000000 18 H 2.630412 1.075096 0.000000 19 C 3.395480 2.295232 3.313955 0.000000 20 H 4.404458 3.340572 4.321914 1.075240 0.000000 21 C 3.352842 1.494658 2.284339 1.317818 2.133409 22 H 4.339464 2.283735 2.718116 2.134072 2.579381 21 22 21 C 0.000000 22 H 1.073688 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.108056 0.166772 1.250452 2 1 0 -1.577634 0.053528 2.232576 3 1 0 -0.083233 0.437980 1.418460 4 6 0 -1.339013 -1.089125 0.457606 5 1 0 -1.202577 -2.051210 0.927482 6 6 0 -2.191272 -0.880659 -0.477717 7 1 0 -2.621984 -1.623482 -1.141267 8 6 0 -1.801278 1.166964 0.414883 9 1 0 -1.727753 2.231309 0.583084 10 6 0 -2.438434 0.586993 -0.576193 11 1 0 -3.006463 1.079237 -1.330546 12 6 0 1.331746 -1.025432 -0.698237 13 1 0 0.194217 -1.052610 -0.206051 14 1 0 1.276633 -1.881446 -1.335599 15 6 0 1.167537 0.375771 -1.245622 16 1 0 0.611070 0.616899 -2.131643 17 6 0 1.767446 1.223925 -0.405600 18 1 0 1.757726 2.297377 -0.464238 19 6 0 2.249710 -0.847846 0.456534 20 1 0 2.668532 -1.653486 1.032444 21 6 0 2.470965 0.436446 0.652199 22 1 0 3.055360 0.863054 1.445479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275114 0.9301486 0.8822296 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.3399691478 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.37D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008856 -0.001815 0.002317 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.544107229 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.9997 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 -0.001212141 0.007361351 -0.000450122 2 1 -0.000761075 -0.002981620 0.000268695 3 1 -0.006975906 0.002221863 -0.002344066 4 6 0.000277139 0.090274337 -0.016104852 5 1 -0.010126954 -0.007953284 -0.003673252 6 6 0.047272841 -0.068307040 0.018431837 7 1 -0.002225443 0.005132751 0.005859629 8 6 -0.004537965 0.003288687 0.029427892 9 1 0.002643273 0.001097519 -0.003480991 10 6 0.008576623 -0.006975172 -0.019788468 11 1 0.004674507 -0.005745596 0.000975497 12 6 0.061922127 0.022837285 0.039568398 13 1 -0.066570162 -0.027699040 -0.022932964 14 1 -0.013837343 -0.006949289 -0.009505784 15 6 -0.014473826 0.003615488 -0.011119374 16 1 0.002109535 0.002837154 0.001109696 17 6 -0.011478150 0.006945262 -0.007958329 18 1 -0.000315552 0.000220248 -0.000801949 19 6 0.001313816 -0.004597099 -0.027934550 20 1 0.003374880 0.000896443 0.000615737 21 6 0.000544619 -0.015538442 0.028791287 22 1 -0.000194843 0.000018192 0.001046033 ------------------------------------------------------------------- Cartesian Forces: Max 0.090274337 RMS 0.022010332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072845503 RMS 0.009217208 Search for a local minimum. Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.46D-02 DEPred=-1.47D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 4.0363D+00 6.4838D-01 Trust test= 9.92D-01 RLast= 2.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.01152 0.01271 0.01314 0.01522 Eigenvalues --- 0.01618 0.01784 0.01805 0.01843 0.01901 Eigenvalues --- 0.02064 0.02247 0.02361 0.03516 0.04807 Eigenvalues --- 0.05431 0.06189 0.06288 0.07989 0.08571 Eigenvalues --- 0.08771 0.09596 0.11078 0.11741 0.14964 Eigenvalues --- 0.15925 0.15983 0.15997 0.16008 0.16016 Eigenvalues --- 0.16052 0.16224 0.17120 0.20777 0.22770 Eigenvalues --- 0.26246 0.27300 0.29408 0.30798 0.31751 Eigenvalues --- 0.31835 0.31943 0.32688 0.33878 0.34740 Eigenvalues --- 0.34873 0.34934 0.34949 0.35075 0.35100 Eigenvalues --- 0.35166 0.35290 0.36593 0.39648 0.42248 Eigenvalues --- 0.44733 0.49966 0.49995 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.54853 0.56714 0.79530 Eigenvalues --- 1.09187 RFO step: Lambda=-1.40327158D-02 EMin= 1.50552117D-04 Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 7.59D+00 SP=-4.69D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.58D+00 SP=-4.27D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.56D+00 SP=-3.79D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.54D+00 SP=-3.23D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.51D+00 SP=-2.59D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.48D+00 SP=-1.88D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.43D+00 SP=-1.10D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.36D+00 SP=-2.73D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 661 Max:0.738513E-01 RMS:0.161342E-01 Conv:0.714504E-05 SLEqS3 Cycle: 661 Max:0.738513E-01 RMS:0.161342E-01 Conv:0.714504E-05 Iteration 1 RMS(Cart)= 0.00423898 RMS(Int)= 0.66565696 Iteration 2 RMS(Cart)= 0.14307597 RMS(Int)= 0.64550630 Iteration 3 RMS(Cart)= 0.10558678 RMS(Int)= 0.63141552 Iteration 4 RMS(Cart)= 0.05825345 RMS(Int)= 0.62357429 Iteration 5 RMS(Cart)= 0.03337814 RMS(Int)= 0.61914743 Iteration 6 RMS(Cart)= 0.01917146 RMS(Int)= 0.61662645 Iteration 7 RMS(Cart)= 0.01154197 RMS(Int)= 0.61511746 Iteration 8 RMS(Cart)= 0.00758068 RMS(Int)= 0.61413557 Iteration 9 RMS(Cart)= 0.00540049 RMS(Int)= 0.61344702 Iteration 10 RMS(Cart)= 0.00413552 RMS(Int)= 0.61293086 Iteration 11 RMS(Cart)= 0.00333421 RMS(Int)= 0.61252315 Iteration 12 RMS(Cart)= 0.00277924 RMS(Int)= 0.61218883 Iteration 13 RMS(Cart)= 0.00236415 RMS(Int)= 0.61190779 Iteration 14 RMS(Cart)= 0.00203541 RMS(Int)= 0.61166777 Iteration 15 RMS(Cart)= 0.00176482 RMS(Int)= 0.61146078 Iteration 16 RMS(Cart)= 0.00153656 RMS(Int)= 0.61128120 Iteration 17 RMS(Cart)= 0.00134111 RMS(Int)= 0.61112485 Iteration 18 RMS(Cart)= 0.00117222 RMS(Int)= 0.61098841 Iteration 19 RMS(Cart)= 0.00102551 RMS(Int)= 0.61086919 Iteration 20 RMS(Cart)= 0.00089764 RMS(Int)= 0.61076493 Iteration 21 RMS(Cart)= 0.00078599 RMS(Int)= 0.61067368 Iteration 22 RMS(Cart)= 0.00068839 RMS(Int)= 0.61059380 Iteration 23 RMS(Cart)= 0.00060300 RMS(Int)= 0.61052384 Iteration 24 RMS(Cart)= 0.00052826 RMS(Int)= 0.61046256 Iteration 25 RMS(Cart)= 0.00046284 RMS(Int)= 0.61040887 Iteration 26 RMS(Cart)= 0.00040554 RMS(Int)= 0.61036182 Iteration 27 RMS(Cart)= 0.00035536 RMS(Int)= 0.61032058 Iteration 28 RMS(Cart)= 0.00031141 RMS(Int)= 0.61028443 Iteration 29 RMS(Cart)= 0.00027291 RMS(Int)= 0.61025273 Iteration 30 RMS(Cart)= 0.00023918 RMS(Int)= 0.61022493 Iteration 31 RMS(Cart)= 0.00020963 RMS(Int)= 0.61020054 Iteration 32 RMS(Cart)= 0.00018375 RMS(Int)= 0.61017915 Iteration 33 RMS(Cart)= 0.00016107 RMS(Int)= 0.61016037 Iteration 34 RMS(Cart)= 0.00014119 RMS(Int)= 0.61014390 Iteration 35 RMS(Cart)= 0.00012378 RMS(Int)= 0.61012943 Iteration 36 RMS(Cart)= 0.00010852 RMS(Int)= 0.61011672 Iteration 37 RMS(Cart)= 0.00009515 RMS(Int)= 0.61010556 Iteration 38 RMS(Cart)= 0.00008344 RMS(Int)= 0.61009575 Iteration 39 RMS(Cart)= 0.00007318 RMS(Int)= 0.61008712 Iteration 40 RMS(Cart)= 0.00006418 RMS(Int)= 0.61007953 Iteration 41 RMS(Cart)= 0.00005630 RMS(Int)= 0.61007285 Iteration 42 RMS(Cart)= 0.00004939 RMS(Int)= 0.61006697 Iteration 43 RMS(Cart)= 0.00004334 RMS(Int)= 0.61006179 Iteration 44 RMS(Cart)= 0.00003804 RMS(Int)= 0.61005722 Iteration 45 RMS(Cart)= 0.00003340 RMS(Int)= 0.61005318 Iteration 46 RMS(Cart)= 0.00002933 RMS(Int)= 0.61004962 Iteration 47 RMS(Cart)= 0.00002576 RMS(Int)= 0.61004647 Iteration 48 RMS(Cart)= 0.00002264 RMS(Int)= 0.61004368 Iteration 49 RMS(Cart)= 0.00001991 RMS(Int)= 0.61004121 Iteration 50 RMS(Cart)= 0.00001751 RMS(Int)= 0.61003902 Iteration 51 RMS(Cart)= 0.00001542 RMS(Int)= 0.61003707 Iteration 52 RMS(Cart)= 0.00001359 RMS(Int)= 0.61003533 Iteration 53 RMS(Cart)= 0.00001198 RMS(Int)= 0.61003378 Iteration 54 RMS(Cart)= 0.00001058 RMS(Int)= 0.61003239 Iteration 55 RMS(Cart)= 0.00000936 RMS(Int)= 0.61003115 Iteration 56 RMS(Cart)= 0.00000829 RMS(Int)= 0.61003003 Iteration 57 RMS(Cart)= 0.00000736 RMS(Int)= 0.61002903 Iteration 58 RMS(Cart)= 0.00000655 RMS(Int)= 0.61002812 Iteration 59 RMS(Cart)= 0.00000584 RMS(Int)= 0.61002730 Iteration 60 RMS(Cart)= 0.00000523 RMS(Int)= 0.61002655 Iteration 61 RMS(Cart)= 0.00000471 RMS(Int)= 0.61002587 Iteration 62 RMS(Cart)= 0.00000425 RMS(Int)= 0.61002524 Iteration 63 RMS(Cart)= 0.00000386 RMS(Int)= 0.61002467 Iteration 64 RMS(Cart)= 0.00000352 RMS(Int)= 0.61002414 Iteration 65 RMS(Cart)= 0.00000324 RMS(Int)= 0.61002365 Iteration 66 RMS(Cart)= 0.00000299 RMS(Int)= 0.61002319 Iteration 67 RMS(Cart)= 0.00000279 RMS(Int)= 0.61002276 Iteration 68 RMS(Cart)= 0.00000261 RMS(Int)= 0.61002236 Iteration 69 RMS(Cart)= 0.00000247 RMS(Int)= 0.61002199 Iteration 70 RMS(Cart)= 0.00000234 RMS(Int)= 0.61002163 Iteration 71 RMS(Cart)= 0.00000224 RMS(Int)= 0.61002129 Iteration 72 RMS(Cart)= 0.00000215 RMS(Int)= 0.61002097 Iteration 73 RMS(Cart)= 0.00000208 RMS(Int)= 0.61002066 Iteration 74 RMS(Cart)= 0.00000202 RMS(Int)= 0.61002037 Iteration 75 RMS(Cart)= 0.00000197 RMS(Int)= 0.61002008 Iteration 76 RMS(Cart)= 0.00000193 RMS(Int)= 0.61001981 Iteration 77 RMS(Cart)= 0.00000190 RMS(Int)= 0.61001954 Iteration 78 RMS(Cart)= 0.00000187 RMS(Int)= 0.61001928 Iteration 79 RMS(Cart)= 0.00000184 RMS(Int)= 0.61001903 Iteration 80 RMS(Cart)= 0.00000182 RMS(Int)= 0.61001878 Iteration 81 RMS(Cart)= 0.00000180 RMS(Int)= 0.61001854 Iteration 82 RMS(Cart)= 0.00000178 RMS(Int)= 0.61001830 Iteration 83 RMS(Cart)= 0.00000177 RMS(Int)= 0.61001807 Iteration 84 RMS(Cart)= 0.00000176 RMS(Int)= 0.61001784 Iteration 85 RMS(Cart)= 0.00000174 RMS(Int)= 0.61001762 Iteration 86 RMS(Cart)= 0.00000173 RMS(Int)= 0.61001740 Iteration 87 RMS(Cart)= 0.00000173 RMS(Int)= 0.61001718 Iteration 88 RMS(Cart)= 0.00000172 RMS(Int)= 0.61001696 Iteration 89 RMS(Cart)= 0.00000171 RMS(Int)= 0.61001675 Iteration 90 RMS(Cart)= 0.00000170 RMS(Int)= 0.61001653 Iteration 91 RMS(Cart)= 0.00000169 RMS(Int)= 0.61001632 Iteration 92 RMS(Cart)= 0.00000169 RMS(Int)= 0.61001612 Iteration 93 RMS(Cart)= 0.00000168 RMS(Int)= 0.61001591 Iteration 94 RMS(Cart)= 0.00000167 RMS(Int)= 0.61001570 Iteration 95 RMS(Cart)= 0.00000167 RMS(Int)= 0.61001550 Iteration 96 RMS(Cart)= 0.00000166 RMS(Int)= 0.61001530 Iteration 97 RMS(Cart)= 0.00000166 RMS(Int)= 0.61001509 Iteration 98 RMS(Cart)= 0.00000165 RMS(Int)= 0.61001489 Iteration 99 RMS(Cart)= 0.00000165 RMS(Int)= 0.61001469 Iteration100 RMS(Cart)= 0.00000164 RMS(Int)= 0.61001450 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 1.73D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00455089 RMS(Int)= 0.65678528 Iteration 2 RMS(Cart)= 0.00349017 RMS(Int)= 0.64027000 Iteration 3 RMS(Cart)= 0.00322084 RMS(Int)= 0.61697412 Iteration 4 RMS(Cart)= 0.00252618 RMS(Int)= 0.54115853 Iteration 5 RMS(Cart)= 0.01102376 RMS(Int)= 0.46944814 Iteration 6 RMS(Cart)= 0.00119917 RMS(Int)= 0.44699298 Iteration 7 RMS(Cart)= 0.01505301 RMS(Int)= 0.40700804 Iteration 8 RMS(Cart)= 0.00036470 RMS(Int)= 0.38445949 Iteration 9 RMS(Cart)= 0.00010779 RMS(Int)= 0.28207838 New curvilinear step failed, DQL= 7.69D+00 SP=-1.31D-02. ITry=10 IFail=1 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00953599 RMS(Int)= 0.69037982 XScale= 0.09280810 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00190720 RMS(Int)= 0.69386339 XScale= 0.09242258 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00038144 RMS(Int)= 0.69457953 XScale= 0.09234299 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00007629 RMS(Int)= 0.06150137 XScale=576.32037440 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00007629 RMS(Int)= 0.64446080 XScale= 0.09233667 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00007617 RMS(Int)= 0.64446025 XScale= 0.09233675 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.06147429 XScale=450.65917127 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.06143527 XScale=328.06197927 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00001523 RMS(Int)= 0.06129504 XScale=131.83560634 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00001523 RMS(Int)= 0.64428577 XScale= 0.09236121 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.64428533 XScale= 0.09236127 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.06112232 XScale= 70.01639277 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.55681676 XScale= 0.10637178 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.55625167 XScale= 0.10647620 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.06103757 XScale= 56.53226771 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.06089744 XScale= 42.70052962 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.06062036 XScale= 28.54339348 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.05981242 XScale= 14.08652113 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.55656730 XScale= 0.10641785 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.55647653 XScale= 0.10643463 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.05942340 XScale= 11.16359189 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.05880133 XScale= 8.22959805 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.05768295 XScale= 5.28474562 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.05608856 XScale= 2.33157320 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.55685818 XScale= 0.10636414 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.55685455 XScale= 0.10636481 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.05699123 XScale= 1.74223584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.40000 -0.00026 0.03880 0.01205 0.00014 -1.39986 Y4 -3.06489 0.00143 0.04090 0.00606 0.00013 -3.06476 Z4 -2.24383 -0.00778 -0.02874 -0.01367 -0.00011 -2.24394 X8 -1.18005 0.00732 0.02337 0.01700 0.00011 -1.17994 Y8 -3.84799 0.00094 -0.01132 -0.00138 -0.00003 -3.84803 Z8 2.03221 0.00953 0.00891 0.00553 0.00004 2.03225 X15 -6.29376 -0.00247 -0.02365 0.02130 -0.00001 -6.29377 Y15 -6.87687 0.00016 -0.01314 0.00236 -0.00003 -6.87689 Z15 -0.83704 0.00040 0.04550 -0.00191 0.00012 -0.83693 X17 -7.75337 -0.00459 -0.03851 -0.05034 -0.00024 -7.75361 Y17 -5.63014 -0.00253 -0.01644 -0.00705 -0.00006 -5.63020 Z17 0.80283 -0.00216 -0.02567 0.01006 -0.00004 0.80279 R1 2.06827 -0.00299 -0.00792 0.00176 -0.00002 2.06826 R2 2.02830 0.00680 0.01413 -0.00646 0.00002 2.02833 R3 2.84039 0.00303 0.01110 0.00066 0.00003 2.84043 R4 2.78958 0.01686 0.07104 -0.04232 0.00008 2.78966 R5 2.03968 -0.00143 -0.00621 0.00109 -0.00001 2.03967 R6 2.42345 0.07285 0.04635 0.01264 0.00016 2.42360 R7 3.15792 0.03482 0.19062 0.12695 0.00085 3.15877 R8 2.05068 -0.00772 -0.01409 -0.00281 -0.00005 2.05063 R9 2.81866 -0.01124 0.02482 -0.02918 -0.00001 2.81865 R10 2.04102 -0.00401 -0.00876 0.00000 -0.00002 2.04099 R11 2.48164 0.02464 0.01227 0.00115 0.00004 2.48168 R12 2.01237 0.00710 0.01432 -0.00184 0.00003 2.01240 R13 2.34277 -0.04022 -0.22239 -0.19335 -0.00112 2.34166 R14 2.01947 0.00848 0.02129 -0.00328 0.00005 2.01952 R15 2.85965 -0.00893 -0.01426 0.01709 0.00001 2.85966 R16 2.80781 -0.00438 0.04563 -0.02618 0.00005 2.80786 R17 2.02900 -0.00106 -0.00609 0.00493 0.00000 2.02900 R18 2.03164 -0.00078 -0.00327 0.00262 0.00000 2.03164 R19 2.82449 -0.01670 -0.01015 -0.00927 -0.00005 2.82444 R20 2.03191 -0.00088 -0.00605 0.00438 0.00000 2.03190 R21 2.49032 0.02235 -0.01778 0.03724 0.00005 2.49037 R22 2.02898 0.00058 -0.00098 0.00212 0.00000 2.02898 A1 1.87060 0.00011 -0.00706 0.00952 0.00001 1.87061 A2 1.89753 0.00021 -0.00813 0.00716 0.00000 1.89753 A3 1.95687 -0.00045 0.01074 -0.01765 -0.00002 1.95685 A4 2.02685 -0.00232 0.00302 -0.01267 -0.00003 2.02682 A5 1.94526 0.00122 0.01209 -0.01649 -0.00001 1.94525 A6 1.76746 0.00121 -0.00998 0.02938 0.00005 1.76751 A7 2.08946 0.00531 0.00252 0.04264 0.00012 2.08958 A8 1.92944 -0.00689 0.01288 -0.03808 -0.00007 1.92937 A9 1.62106 0.00005 -0.04473 0.02435 -0.00006 1.62101 A10 2.14886 0.00416 0.02366 -0.00430 0.00005 2.14891 A11 1.64726 -0.00224 -0.04067 0.01218 -0.00008 1.64718 A12 1.89287 -0.00241 0.00904 -0.03062 -0.00006 1.89282 A13 2.21238 0.00182 0.00780 -0.00961 0.00000 2.21238 A14 1.89465 -0.00273 -0.00656 0.01547 0.00002 1.89467 A15 2.17414 0.00095 -0.00082 -0.00685 -0.00002 2.17412 A16 2.15026 -0.00302 -0.00547 0.01073 0.00001 2.15028 A17 1.93456 0.00661 -0.00040 -0.01326 -0.00004 1.93452 A18 2.19663 -0.00355 0.00592 0.00330 0.00002 2.19665 A19 1.88003 0.00216 0.00828 0.00413 0.00003 1.88007 A20 2.20184 -0.00334 -0.01494 -0.00156 -0.00004 2.20180 A21 2.20094 0.00117 0.00660 -0.00261 0.00001 2.20095 A22 1.74355 0.00286 0.03926 0.02966 0.00019 1.74374 A23 1.63518 0.00557 0.05295 0.01699 0.00019 1.63537 A24 1.83480 0.00060 0.01851 -0.03025 -0.00003 1.83477 A25 2.11808 0.00128 -0.03549 0.05068 0.00004 2.11811 A26 2.20325 -0.00519 -0.00469 -0.07332 -0.00021 2.20304 A27 1.81059 -0.00081 -0.02181 0.01885 -0.00001 1.81058 A28 3.14143 -0.00105 0.00622 0.05350 0.00016 3.14159 A29 2.16842 -0.00282 -0.00687 0.00739 0.00000 2.16842 A30 1.88775 0.00575 0.01265 -0.01268 0.00000 1.88775 A31 2.22560 -0.00298 -0.00673 0.00519 0.00000 2.22560 A32 2.20871 0.00006 -0.00163 0.00316 0.00000 2.20872 A33 1.89849 0.00047 0.01088 -0.00515 0.00002 1.89851 A34 2.17598 -0.00053 -0.00921 0.00199 -0.00002 2.17596 A35 2.17410 0.00099 -0.00965 0.00427 -0.00001 2.17409 A36 1.91304 -0.00453 -0.00243 -0.00689 -0.00002 1.91301 A37 2.19602 0.00354 0.01217 0.00262 0.00004 2.19606 A38 1.90641 -0.00123 -0.00455 0.00879 0.00001 1.90643 A39 2.17699 -0.00027 -0.00651 -0.00185 -0.00002 2.17697 A40 2.19976 0.00151 0.01117 -0.00698 0.00001 2.19977 D1 -0.77482 -0.00295 -0.05542 -0.01226 -0.00018 -0.77501 D2 1.88431 0.00295 0.02383 -0.01500 0.00002 1.88433 D3 -2.46267 -0.00101 0.01750 -0.04552 -0.00008 -2.46275 D4 1.33531 -0.00423 -0.06890 -0.00297 -0.00019 1.33511 D5 -2.28875 0.00166 0.01035 -0.00571 0.00001 -2.28874 D6 -0.35254 -0.00230 0.00402 -0.03623 -0.00009 -0.35263 D7 -2.83822 -0.00312 -0.05930 -0.00964 -0.00019 -2.83841 D8 -0.17909 0.00278 0.01995 -0.01238 0.00002 -0.17907 D9 1.75712 -0.00118 0.01362 -0.04290 -0.00008 1.75704 D10 1.29006 -0.00050 -0.00294 -0.01429 -0.00005 1.29002 D11 -1.91160 0.00009 -0.00165 -0.00096 -0.00001 -1.91160 D12 -0.80697 -0.00119 -0.00964 -0.00279 -0.00003 -0.80700 D13 2.27455 -0.00060 -0.00834 0.01054 0.00001 2.27456 D14 -2.97312 0.00021 -0.01330 0.00271 -0.00003 -2.97315 D15 0.10840 0.00080 -0.01200 0.01604 0.00001 0.10842 D16 -3.02892 -0.00131 -0.01206 -0.01057 -0.00006 -3.02899 D17 0.17869 -0.00202 -0.01851 0.00579 -0.00003 0.17865 D18 -0.38925 0.00504 0.06277 0.00146 0.00017 -0.38908 D19 2.81836 0.00433 0.05633 0.01782 0.00020 2.81856 D20 1.50079 0.00252 0.02977 -0.00929 0.00006 1.50085 D21 -1.57478 0.00181 0.02332 0.00707 0.00008 -1.57470 D22 0.52325 0.00417 -0.01471 0.15392 0.16654 0.68979 D23 -1.57306 -0.00096 -0.00621 0.10681 0.16643 -1.40663 D24 2.49173 -0.00367 -0.01625 0.11646 0.16643 2.65817 D25 -0.10672 0.00216 0.01278 -0.00027 0.00003 -0.10669 D26 3.00709 0.00171 0.01057 -0.00183 0.00002 3.00711 D27 3.09910 0.00142 0.00607 0.01580 0.00006 3.09916 D28 -0.07028 0.00097 0.00387 0.01425 0.00005 -0.07023 D29 -0.01378 0.00014 0.00205 -0.01019 -0.00002 -0.01380 D30 -3.12760 0.00068 0.00467 -0.00866 -0.00001 -3.12762 D31 3.06580 0.00079 0.00289 0.00386 0.00002 3.06581 D32 -0.04803 0.00133 0.00551 0.00539 0.00003 -0.04800 D33 2.65534 -0.00262 0.06117 -0.21969 -0.16659 2.48875 D34 -1.48592 0.00064 0.04343 -0.15754 -0.16647 -1.65239 D35 0.35201 0.00153 0.03835 -0.13703 -0.16643 0.18558 D36 -1.35182 0.00030 0.01033 -0.00233 0.00002 -1.35180 D37 1.73634 -0.00082 -0.00947 -0.00414 -0.00004 1.73630 D38 0.46238 0.00758 0.08467 0.05498 0.00037 0.46276 D39 -2.73265 0.00645 0.06487 0.05317 0.00031 -2.73233 D40 3.07161 -0.00173 -0.02074 0.02180 0.00000 3.07162 D41 -0.12342 -0.00285 -0.04054 0.01999 -0.00005 -0.12347 D42 1.54599 -0.00389 -0.02618 -0.03876 -0.00017 1.54581 D43 -1.60258 -0.00335 -0.01567 -0.03790 -0.00014 -1.60272 D44 -0.45702 -0.00514 -0.09468 -0.00529 -0.00027 -0.45729 D45 2.67760 -0.00459 -0.08417 -0.00442 -0.00024 2.67736 D46 -3.03129 0.00201 0.02941 -0.02332 0.00002 -3.03127 D47 0.10333 0.00255 0.03992 -0.02245 0.00005 0.10338 D48 -3.04323 0.00095 0.01435 -0.01026 0.00001 -3.04322 D49 0.09880 0.00169 0.02846 -0.01223 0.00004 0.09885 D50 0.04266 -0.00020 -0.00626 -0.01209 -0.00005 0.04261 D51 -3.09849 0.00054 0.00785 -0.01406 -0.00002 -3.09850 D52 -0.03387 0.00057 -0.00104 -0.00389 -0.00001 -0.03389 D53 3.11511 -0.00070 -0.01266 0.00145 -0.00003 3.11508 D54 3.10816 0.00128 0.01278 -0.00581 0.00002 3.10817 D55 -0.02605 0.00002 0.00115 -0.00048 0.00000 -0.02605 D56 -0.04874 -0.00201 -0.02615 0.01742 -0.00002 -0.04877 D57 3.08534 -0.00073 -0.01450 0.01202 -0.00001 3.08533 D58 3.08576 -0.00147 -0.01567 0.01830 0.00001 3.08577 D59 -0.06334 -0.00019 -0.00402 0.01290 0.00002 -0.06331 Item Value Threshold Converged? Maximum Force 0.072846 0.000450 NO RMS Force 0.009217 0.000300 NO Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.593536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208091 -1.065775 0.128508 2 1 0 -0.788310 -0.062960 0.255089 3 1 0 -2.270605 -0.983092 0.256156 4 6 0 -0.740776 -1.621802 -1.187442 5 1 0 -0.758537 -0.998443 -2.068405 6 6 0 0.126121 -2.548612 -1.002079 7 1 0 0.704650 -3.058796 -1.765337 8 6 0 -0.624398 -2.036288 1.075420 9 1 0 -0.868780 -2.056602 2.127259 10 6 0 0.153350 -2.889650 0.449720 11 1 0 0.685623 -3.697112 0.895520 12 6 0 -3.313551 -2.864601 -1.742825 13 1 0 -2.218262 -2.335513 -1.506386 14 1 0 -3.090074 -3.342650 -2.672131 15 6 0 -3.330517 -3.639095 -0.442883 16 1 0 -2.763397 -4.533261 -0.264921 17 6 0 -4.103031 -2.979374 0.424817 18 1 0 -4.252828 -3.221689 1.461482 19 6 0 -4.317512 -1.790722 -1.526908 20 1 0 -4.643936 -1.099738 -2.283296 21 6 0 -4.742871 -1.827170 -0.280129 22 1 0 -5.433200 -1.140336 0.172103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094475 0.000000 3 H 1.073344 1.744661 0.000000 4 C 1.503088 2.124416 2.198249 0.000000 5 H 2.243449 2.504923 2.773116 1.079347 0.000000 6 C 2.292849 2.931744 3.127028 1.282516 2.079109 7 H 3.349233 3.909742 4.152966 2.118531 2.545157 8 C 1.476224 2.143323 2.119060 2.303451 3.313420 9 H 2.256519 2.736075 2.572658 3.345546 4.328447 10 C 2.298525 2.985762 3.089981 2.255482 3.278591 11 H 3.331426 3.973624 4.063739 3.268066 4.260665 12 C 3.342249 4.268219 2.936620 2.910699 3.180667 13 H 2.303380 3.211239 2.222237 1.671548 2.057771 14 H 4.070578 4.962167 3.848884 3.268764 3.360931 15 C 3.384252 4.442828 2.943879 3.366095 4.028703 16 H 3.820631 4.914770 3.621887 3.663145 4.446004 17 C 3.482864 4.418332 2.715027 3.968266 4.617996 18 H 3.961717 4.841057 3.223869 4.680912 5.441782 19 C 3.596450 4.314619 2.832210 3.596777 3.686085 20 H 4.197974 4.731190 3.477804 4.087554 3.892655 21 C 3.638870 4.363192 2.666865 4.108790 4.445181 22 H 4.225992 4.768924 3.167617 4.909075 5.185797 6 7 8 9 10 6 C 0.000000 7 H 1.085148 0.000000 8 C 2.267544 3.298756 0.000000 9 H 3.320341 4.316524 1.080047 0.000000 10 C 1.491566 2.288891 1.313246 2.133742 0.000000 11 H 2.287571 2.736416 2.122935 2.573834 1.064917 12 C 3.532689 4.022954 3.982480 4.648368 4.102107 13 H 2.407461 3.022186 3.048878 3.886164 3.123773 14 H 3.709917 3.911877 4.672288 5.442630 4.524485 15 C 3.667451 4.285815 3.492465 3.894877 3.673654 16 H 3.582115 4.056186 3.550592 3.930133 3.423387 17 C 4.484118 5.283643 3.662456 3.769642 4.257399 18 H 5.069256 5.917388 3.836629 3.640394 4.533024 19 C 4.538250 5.185265 4.524545 5.031639 5.010320 20 H 5.147251 5.719577 5.321164 5.883910 5.804060 21 C 4.974814 5.779121 4.340860 4.566918 5.063054 22 H 5.853887 6.716202 4.974263 5.049368 5.860607 11 12 13 14 15 11 H 0.000000 12 C 4.862852 0.000000 13 H 4.006950 1.239151 0.000000 14 H 5.206695 1.068683 1.770125 0.000000 15 C 4.233682 1.513267 2.016798 2.261690 0.000000 16 H 3.733832 2.295930 2.582344 2.705353 1.073698 17 C 4.864968 2.309788 2.774248 3.278588 1.336006 18 H 4.993459 3.358174 3.705806 4.295740 2.156731 19 C 5.876550 1.485858 2.168886 2.286179 2.359184 20 H 6.727215 2.275253 2.831011 2.756145 3.400077 21 C 5.860664 2.293185 2.852327 3.278733 2.303108 22 H 6.670864 3.336608 3.818586 4.293029 3.323143 16 17 18 19 20 16 H 0.000000 17 C 2.164468 0.000000 18 H 2.630417 1.075095 0.000000 19 C 3.395497 2.295240 3.313959 0.000000 20 H 4.404469 3.340581 4.321921 1.075237 0.000000 21 C 3.352831 1.494630 2.284302 1.317846 2.133453 22 H 4.339445 2.283698 2.718052 2.134105 2.579452 21 22 21 C 0.000000 22 H 1.073689 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.108138 0.166552 1.250529 2 1 0 -1.577785 0.053179 2.232595 3 1 0 -0.083303 0.437690 1.418644 4 6 0 -1.339066 -1.089244 0.457483 5 1 0 -1.202553 -2.051449 0.927074 6 6 0 -2.191297 -0.880526 -0.477925 7 1 0 -2.621964 -1.623172 -1.141663 8 6 0 -1.801275 1.166958 0.415075 9 1 0 -1.727741 2.231258 0.583478 10 6 0 -2.438400 0.587147 -0.576140 11 1 0 -3.006387 1.079520 -1.330466 12 6 0 1.331536 -1.025282 -0.698355 13 1 0 0.194600 -1.052512 -0.206289 14 1 0 1.276558 -1.881227 -1.335864 15 6 0 1.167575 0.376030 -1.245549 16 1 0 0.611108 0.617385 -2.131506 17 6 0 1.767638 1.223967 -0.405407 18 1 0 1.758104 2.297428 -0.463888 19 6 0 2.249612 -0.848012 0.456411 20 1 0 2.668313 -1.653812 1.032181 21 6 0 2.471064 0.436250 0.652238 22 1 0 3.055560 0.862682 1.445541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274459 0.9301319 0.8822135 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.3354980039 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.37D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000004 0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.544221385 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 1.9997 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 -0.001219017 0.007343569 -0.000452694 2 1 -0.000760488 -0.002975659 0.000269372 3 1 -0.006969250 0.002222946 -0.002343800 4 6 0.000388118 0.090144553 -0.016050573 5 1 -0.010125503 -0.007947759 -0.003667929 6 6 0.047155843 -0.068189034 0.018407265 7 1 -0.002216309 0.005125645 0.005845942 8 6 -0.004523682 0.003286643 0.029378133 9 1 0.002640600 0.001097665 -0.003473726 10 6 0.008564052 -0.006966443 -0.019767284 11 1 0.004666673 -0.005734700 0.000972345 12 6 0.061812806 0.022804161 0.039517323 13 1 -0.066448547 -0.027648271 -0.022911769 14 1 -0.013835321 -0.006951966 -0.009485922 15 6 -0.014484607 0.003613095 -0.011097604 16 1 0.002109731 0.002836587 0.001110559 17 6 -0.011455617 0.006919712 -0.007967167 18 1 -0.000313785 0.000219063 -0.000801019 19 6 0.001292819 -0.004602871 -0.027877827 20 1 0.003372252 0.000898886 0.000617999 21 6 0.000543199 -0.015515041 0.028734267 22 1 -0.000193967 0.000019224 0.001044107 ------------------------------------------------------------------- Cartesian Forces: Max 0.090144553 RMS 0.021973816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072679981 RMS 0.009199512 Search for a local minimum. Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.14D-04 DEPred=-4.59D-06 R= 2.49D+01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 4.0363D+00 1.2234D+00 Trust test= 2.49D+01 RLast= 4.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -5.47295 0.00000 0.01128 0.01210 0.01284 Eigenvalues --- 0.01525 0.01676 0.01786 0.01833 0.01857 Eigenvalues --- 0.02053 0.02179 0.02250 0.03314 0.04707 Eigenvalues --- 0.04922 0.05910 0.06038 0.06273 0.07989 Eigenvalues --- 0.08487 0.09058 0.10961 0.11590 0.13468 Eigenvalues --- 0.14810 0.15956 0.15989 0.16002 0.16008 Eigenvalues --- 0.16014 0.16047 0.16240 0.20650 0.22296 Eigenvalues --- 0.24790 0.26588 0.28982 0.30303 0.31436 Eigenvalues --- 0.31796 0.31837 0.32243 0.33272 0.34567 Eigenvalues --- 0.34870 0.34931 0.34948 0.35074 0.35091 Eigenvalues --- 0.35158 0.35258 0.36316 0.38518 0.39987 Eigenvalues --- 0.44492 0.49953 0.49995 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.54566 0.56710 0.78717 Eigenvalues --- 1.03822 RFO step: Lambda=-5.47299121D+00 EMin=-5.47295432D+00 I= 1 Eig= -5.47D+00 Dot1= -8.52D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.52D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.27D-03. Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 74 Max:0.253629 RMS:0.465216E-01 Conv:0.495014E-02 Iteration 1 RMS(Cart)= 0.01078224 RMS(Int)= 0.05164558 SLEqS3 Cycle: 14 Max:0.261673 RMS:0.460747E-01 Conv:0.111238E-02 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.05164228 SLEqS3 Cycle: 661 Max:0.271032 RMS:0.461370E-01 Conv:0.309216E-05 SLEqS3 Cycle: 661 Max:0.266005 RMS:0.461920E-01 Conv:0.309216E-05 Iteration 3 RMS(Cart)= 0.00158492 RMS(Int)= 0.05143616 SLEqS3 Cycle: 661 Max:0.433597E-01 RMS:0.877993E-02 Conv:0.242308E-06 SLEqS3 Cycle: 661 Max:0.287396E-01 RMS:0.746014E-02 Conv:0.242308E-06 Iteration 4 RMS(Cart)= 0.11219104 RMS(Int)= 0.03380365 Iteration 5 RMS(Cart)= 0.14076711 RMS(Int)= 0.01072526 Iteration 6 RMS(Cart)= 0.03067739 RMS(Int)= 0.00645538 Iteration 7 RMS(Cart)= 0.00139646 RMS(Int)= 0.00644507 Iteration 8 RMS(Cart)= 0.00004456 RMS(Int)= 0.00644507 Iteration 9 RMS(Cart)= 0.00000183 RMS(Int)= 0.00644507 Iteration 10 RMS(Cart)= 0.00000007 RMS(Int)= 0.00644507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.39986 -0.00024 0.00000 -0.00642 -0.02836 -1.42822 Y4 -3.06476 0.00136 0.00000 0.02868 0.01313 -3.05163 Z4 -2.24394 -0.00778 0.00000 0.00637 0.00956 -2.23438 X8 -1.17994 0.00744 0.00000 -0.03233 -0.03349 -1.21343 Y8 -3.84803 0.00096 0.00000 0.00017 -0.00182 -3.84985 Z8 2.03225 0.00950 0.00000 0.01799 0.02006 2.05231 X15 -6.29377 -0.00235 0.00000 -0.06981 -0.04858 -6.34234 Y15 -6.87689 0.00042 0.00000 -0.11657 -0.09931 -6.97620 Z15 -0.83693 0.00050 0.00000 -0.04407 -0.04698 -0.88391 X17 -7.75361 -0.00485 0.00000 0.10856 0.11042 -7.64318 Y17 -5.63020 -0.00274 0.00000 0.08771 0.08800 -5.54220 Z17 0.80279 -0.00222 0.00000 0.01971 0.01735 0.82014 R1 2.06826 -0.00299 0.00000 -0.00239 -0.00239 2.06587 R2 2.02833 0.00679 0.00000 0.00245 0.00245 2.03077 R3 2.84043 0.00303 0.00000 -0.00143 -0.00234 2.83809 R4 2.78966 0.01680 0.00000 0.02535 0.02417 2.81383 R5 2.03967 -0.00143 0.00000 -0.00047 -0.00047 2.03920 R6 2.42360 0.07268 0.00000 0.06588 0.06576 2.48937 R7 3.15877 0.03472 0.00000 0.02188 0.04826 3.20703 R8 2.05063 -0.00770 0.00000 -0.00763 -0.00763 2.04300 R9 2.81865 -0.01120 0.00000 -0.01574 -0.01678 2.80187 R10 2.04099 -0.00400 0.00000 -0.00331 -0.00331 2.03768 R11 2.48168 0.02463 0.00000 0.00317 0.00272 2.48439 R12 2.01240 0.00709 0.00000 0.00584 0.00584 2.01824 R13 2.34166 -0.04019 0.00000 -0.03192 -0.00603 2.33562 R14 2.01952 0.00847 0.00000 0.00592 0.00592 2.02543 R15 2.85966 -0.00893 0.00000 -0.00193 0.01175 2.87141 R16 2.80786 -0.00440 0.00000 0.00797 0.00995 2.81781 R17 2.02900 -0.00106 0.00000 -0.00032 -0.00032 2.02868 R18 2.03164 -0.00078 0.00000 -0.00044 -0.00044 2.03119 R19 2.82444 -0.01665 0.00000 -0.01542 -0.01548 2.80897 R20 2.03190 -0.00088 0.00000 -0.00030 -0.00030 2.03160 R21 2.49037 0.02229 0.00000 0.02838 0.03067 2.52104 R22 2.02898 0.00058 0.00000 0.00037 0.00037 2.02935 A1 1.87061 0.00011 0.00000 0.00016 0.00010 1.87070 A2 1.89753 0.00021 0.00000 0.00018 0.00022 1.89775 A3 1.95685 -0.00042 0.00000 -0.00567 -0.00593 1.95091 A4 2.02682 -0.00232 0.00000 0.00030 0.00049 2.02731 A5 1.94525 0.00119 0.00000 0.00626 0.00679 1.95205 A6 1.76751 0.00121 0.00000 -0.00176 -0.00224 1.76527 A7 2.08958 0.00527 0.00000 0.01350 0.01293 2.10251 A8 1.92937 -0.00684 0.00000 -0.01607 -0.01559 1.91378 A9 1.62101 -0.00010 0.00000 0.04276 0.04468 1.66569 A10 2.14891 0.00416 0.00000 -0.00191 -0.00214 2.14677 A11 1.64718 -0.00215 0.00000 -0.02437 -0.02611 1.62107 A12 1.89282 -0.00241 0.00000 -0.00289 -0.00251 1.89031 A13 2.21238 0.00184 0.00000 -0.00444 -0.00439 2.20799 A14 1.89467 -0.00276 0.00000 0.00948 0.00929 1.90396 A15 2.17412 0.00097 0.00000 -0.00470 -0.00456 2.16957 A16 2.15028 -0.00301 0.00000 -0.00667 -0.00711 2.14317 A17 1.93452 0.00658 0.00000 0.01336 0.01423 1.94875 A18 2.19665 -0.00353 0.00000 -0.00673 -0.00716 2.18949 A19 1.88007 0.00217 0.00000 -0.00553 -0.00624 1.87383 A20 2.20180 -0.00334 0.00000 0.00131 0.00165 2.20345 A21 2.20095 0.00116 0.00000 0.00441 0.00476 2.20572 A22 1.74374 0.00305 0.00000 -0.07552 -0.08429 1.65945 A23 1.63537 0.00544 0.00000 0.03109 0.05765 1.69302 A24 1.83477 0.00044 0.00000 0.07534 0.06972 1.90449 A25 2.11811 0.00123 0.00000 0.02400 0.01952 2.13764 A26 2.20304 -0.00517 0.00000 -0.00749 -0.00379 2.19924 A27 1.81058 -0.00075 0.00000 -0.02514 -0.02915 1.78143 A28 3.14159 0.00003 0.00000 -0.49933 -0.48082 2.66077 A29 2.16842 -0.00278 0.00000 -0.01583 -0.01560 2.15282 A30 1.88775 0.00568 0.00000 0.03082 0.02916 1.91691 A31 2.22560 -0.00296 0.00000 -0.01237 -0.01216 2.21344 A32 2.20872 0.00004 0.00000 0.01129 0.01243 2.22114 A33 1.89851 0.00051 0.00000 -0.02082 -0.02319 1.87532 A34 2.17596 -0.00055 0.00000 0.00954 0.01068 2.18664 A35 2.17409 0.00102 0.00000 -0.01031 -0.01246 2.16163 A36 1.91301 -0.00458 0.00000 0.01717 0.02166 1.93467 A37 2.19606 0.00356 0.00000 -0.00700 -0.00956 2.18650 A38 1.90643 -0.00124 0.00000 0.00210 0.00427 1.91070 A39 2.17697 -0.00027 0.00000 -0.00213 -0.00339 2.17357 A40 2.19977 0.00151 0.00000 0.00017 -0.00099 2.19878 D1 -0.77501 -0.00296 0.00000 0.00415 0.00433 -0.77068 D2 1.88433 0.00297 0.00000 -0.00573 -0.00618 1.87815 D3 -2.46275 -0.00104 0.00000 0.00595 0.00647 -2.45628 D4 1.33511 -0.00425 0.00000 0.00471 0.00496 1.34008 D5 -2.28874 0.00168 0.00000 -0.00518 -0.00554 -2.29428 D6 -0.35263 -0.00233 0.00000 0.00650 0.00710 -0.34552 D7 -2.83841 -0.00316 0.00000 0.01136 0.01204 -2.82636 D8 -0.17907 0.00277 0.00000 0.00147 0.00154 -0.17753 D9 1.75704 -0.00124 0.00000 0.01315 0.01418 1.77122 D10 1.29002 -0.00051 0.00000 0.00214 0.00229 1.29231 D11 -1.91160 0.00008 0.00000 0.00140 0.00142 -1.91018 D12 -0.80700 -0.00120 0.00000 0.00148 0.00155 -0.80546 D13 2.27456 -0.00060 0.00000 0.00074 0.00068 2.27524 D14 -2.97315 0.00021 0.00000 -0.00098 -0.00112 -2.97427 D15 0.10842 0.00081 0.00000 -0.00171 -0.00199 0.10643 D16 -3.02899 -0.00134 0.00000 0.01008 0.01075 -3.01823 D17 0.17865 -0.00203 0.00000 0.00468 0.00493 0.18358 D18 -0.38908 0.00503 0.00000 0.00463 0.00471 -0.38437 D19 2.81856 0.00434 0.00000 -0.00077 -0.00111 2.81744 D20 1.50085 0.00263 0.00000 -0.03097 -0.03273 1.46811 D21 -1.57470 0.00194 0.00000 -0.03637 -0.03856 -1.61326 D22 0.68979 0.00410 0.00000 0.03321 0.03185 0.72164 D23 -1.40663 -0.00099 0.00000 0.01707 0.01677 -1.38986 D24 2.65817 -0.00375 0.00000 0.03180 0.03199 2.69016 D25 -0.10669 0.00218 0.00000 -0.00663 -0.00694 -0.11363 D26 3.00711 0.00171 0.00000 0.00093 0.00104 3.00815 D27 3.09916 0.00146 0.00000 -0.01188 -0.01260 3.08656 D28 -0.07023 0.00099 0.00000 -0.00431 -0.00462 -0.07485 D29 -0.01380 0.00012 0.00000 0.00640 0.00679 -0.00701 D30 -3.12762 0.00069 0.00000 -0.00110 -0.00113 -3.12875 D31 3.06581 0.00077 0.00000 0.00567 0.00593 3.07174 D32 -0.04800 0.00134 0.00000 -0.00183 -0.00200 -0.05000 D33 2.48875 -0.00265 0.00000 0.01755 0.00868 2.49743 D34 -1.65239 0.00056 0.00000 0.03579 0.02467 -1.62772 D35 0.18558 0.00145 0.00000 0.02939 0.02625 0.21182 D36 -1.35180 0.00016 0.00000 0.06544 0.06290 -1.28890 D37 1.73630 -0.00107 0.00000 0.11476 0.10994 1.84624 D38 0.46276 0.00757 0.00000 0.00073 0.00413 0.46688 D39 -2.73233 0.00634 0.00000 0.05005 0.05117 -2.68116 D40 3.07162 -0.00169 0.00000 -0.01784 -0.02039 3.05123 D41 -0.12347 -0.00291 0.00000 0.03148 0.02666 -0.09681 D42 1.54581 -0.00376 0.00000 -0.04127 -0.05851 1.48731 D43 -1.60272 -0.00317 0.00000 -0.06150 -0.08008 -1.68281 D44 -0.45729 -0.00513 0.00000 -0.00148 -0.00281 -0.46010 D45 2.67736 -0.00455 0.00000 -0.02171 -0.02439 2.65297 D46 -3.03127 0.00198 0.00000 0.00578 0.01375 -3.01752 D47 0.10338 0.00257 0.00000 -0.01444 -0.00783 0.09555 D48 -3.04322 0.00100 0.00000 -0.02096 -0.01974 -3.06296 D49 0.09885 0.00176 0.00000 -0.03534 -0.03355 0.06530 D50 0.04261 -0.00026 0.00000 0.03038 0.02929 0.07190 D51 -3.09850 0.00050 0.00000 0.01600 0.01547 -3.08303 D52 -0.03389 0.00050 0.00000 0.02919 0.03080 -0.00308 D53 3.11508 -0.00072 0.00000 0.00920 0.00657 3.12165 D54 3.10817 0.00124 0.00000 0.01515 0.01733 3.12550 D55 -0.02605 0.00003 0.00000 -0.00484 -0.00690 -0.03294 D56 -0.04877 -0.00198 0.00000 -0.00734 -0.01328 -0.06205 D57 3.08533 -0.00076 0.00000 0.01297 0.01136 3.09670 D58 3.08577 -0.00140 0.00000 -0.02789 -0.03525 3.05053 D59 -0.06331 -0.00017 0.00000 -0.00759 -0.01060 -0.07391 Item Value Threshold Converged? Maximum Force 0.072680 0.000450 NO RMS Force 0.009200 0.000300 NO Maximum Displacement 0.788365 0.001800 NO RMS Displacement 0.222967 0.001200 NO Predicted change in Energy=-9.553737D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392392 -1.197141 0.112145 2 1 0 -1.205495 -0.131279 0.267454 3 1 0 -2.453679 -1.347793 0.188441 4 6 0 -0.755782 -1.614854 -1.182381 5 1 0 -0.855427 -1.000941 -2.064215 6 6 0 0.310266 -2.348259 -0.935444 7 1 0 1.030119 -2.701371 -1.660647 8 6 0 -0.642119 -2.037254 1.086037 9 1 0 -0.925498 -2.123559 2.122843 10 6 0 0.336222 -2.696284 0.505585 11 1 0 1.012846 -3.373067 0.979703 12 6 0 -3.212603 -2.933214 -1.776557 13 1 0 -2.016037 -2.648447 -1.655181 14 1 0 -3.096893 -3.429367 -2.719545 15 6 0 -3.356224 -3.691647 -0.467744 16 1 0 -2.956801 -4.675350 -0.308824 17 6 0 -4.044597 -2.932805 0.434000 18 1 0 -4.245633 -3.167901 1.463388 19 6 0 -4.032967 -1.714304 -1.522181 20 1 0 -4.261775 -0.979107 -2.272463 21 6 0 -4.464119 -1.687059 -0.259990 22 1 0 -5.040120 -0.902136 0.193167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093212 0.000000 3 H 1.074638 1.744739 0.000000 4 C 1.501850 2.122559 2.198484 0.000000 5 H 2.250194 2.513074 2.783735 1.079097 0.000000 6 C 2.306851 2.942702 3.146974 1.317315 2.109083 7 H 3.357687 3.914194 4.169910 2.144458 2.570917 8 C 1.489014 2.149467 2.136067 2.310208 3.323181 9 H 2.262553 2.736795 2.584388 3.348446 4.335509 10 C 2.321709 3.002141 3.114893 2.282804 3.301226 11 H 3.357452 3.992183 4.092020 3.300601 4.287525 12 C 3.145523 4.007156 2.636426 2.850805 3.061487 13 H 2.370372 3.269501 2.298299 1.697085 2.056356 14 H 3.988311 4.834970 3.633601 3.337084 3.369107 15 C 3.227300 4.224023 2.595924 3.403833 4.005322 16 H 3.836994 4.903850 3.401917 3.869654 4.582407 17 C 3.185955 3.992091 2.259111 3.894354 4.488205 18 H 3.721658 4.460244 2.854712 4.646624 5.351000 19 C 3.148193 3.701805 2.356843 3.296255 3.301432 20 H 3.737279 4.063353 3.075905 3.726183 3.412778 21 C 3.132732 3.649285 2.087597 3.822013 4.092511 22 H 3.660534 3.912044 2.624558 4.555837 4.755754 6 7 8 9 10 6 C 0.000000 7 H 1.081108 0.000000 8 C 2.256136 3.283551 0.000000 9 H 3.306165 4.298035 1.078295 0.000000 10 C 1.482687 2.274661 1.314685 2.129665 0.000000 11 H 2.282902 2.724504 2.129464 2.573950 1.068009 12 C 3.668821 4.250633 3.950262 4.592571 4.225928 13 H 2.453532 3.046621 3.126577 3.967146 3.194420 14 H 3.995065 4.322438 4.737757 5.465236 4.767090 15 C 3.932758 4.652276 3.538025 3.883101 3.946172 16 H 4.059770 4.649683 3.776630 4.068271 3.927335 17 C 4.602381 5.494893 3.578270 3.638111 4.387783 18 H 5.213677 6.149050 3.795533 3.542433 4.704594 19 C 4.428300 5.160264 4.290099 4.807292 4.915886 20 H 4.956386 5.598630 5.049862 5.635533 5.639843 21 C 4.867050 5.759976 4.067199 4.288387 4.964667 22 H 5.656117 6.597096 4.629051 4.705915 5.676409 11 12 13 14 15 11 H 0.000000 12 C 5.064075 0.000000 13 H 4.079439 1.235959 0.000000 14 H 5.529698 1.071813 1.706152 0.000000 15 C 4.613607 1.519486 2.072288 2.281808 0.000000 16 H 4.371995 2.292316 2.608841 2.717292 1.073530 17 C 5.105816 2.361943 2.925850 3.330099 1.364859 18 H 5.284662 3.408735 3.868644 4.345675 2.189665 19 C 5.871214 1.491122 2.226729 2.291584 2.340876 20 H 6.642986 2.272712 2.865497 2.749656 3.381554 21 C 5.863157 2.327911 2.977236 3.309736 2.299775 22 H 6.585024 3.368220 3.951085 4.318207 3.324707 16 17 18 19 20 16 H 0.000000 17 C 2.184387 0.000000 18 H 2.659742 1.074861 0.000000 19 C 3.376116 2.304674 3.327430 0.000000 20 H 4.384182 3.345003 4.329857 1.075077 0.000000 21 C 3.347279 1.486440 2.282687 1.334076 2.142939 22 H 4.339280 2.274353 2.716314 2.148579 2.586711 21 22 21 C 0.000000 22 H 1.073886 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -0.853314 0.243108 1.080874 2 1 0 -1.114752 0.212970 2.141938 3 1 0 0.187213 0.504148 1.017564 4 6 0 -1.248285 -1.061116 0.449564 5 1 0 -1.035585 -1.995602 0.945492 6 6 0 -2.303417 -0.880149 -0.318074 7 1 0 -2.876769 -1.650120 -0.815274 8 6 0 -1.711148 1.198952 0.327451 9 1 0 -1.597497 2.268716 0.400986 10 6 0 -2.548007 0.574192 -0.471135 11 1 0 -3.259390 1.029573 -1.124745 12 6 0 1.333860 -1.071097 -0.758540 13 1 0 0.121150 -1.179189 -0.545827 14 1 0 1.398390 -1.939563 -1.383349 15 6 0 1.297971 0.339233 -1.322915 16 1 0 0.926256 0.573631 -2.302380 17 6 0 1.791659 1.218660 -0.403284 18 1 0 1.832631 2.289727 -0.483665 19 6 0 2.041214 -0.869897 0.538616 20 1 0 2.353738 -1.673140 1.181205 21 6 0 2.258038 0.426821 0.765043 22 1 0 2.713187 0.846606 1.642455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5377558 0.9696208 0.9100550 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.5650432292 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.41D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.015361 -0.002080 0.007223 Ang= 1.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.535013543 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0003 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 0.006327185 0.000831814 0.006170703 2 1 0.000634669 -0.001904678 0.000484862 3 1 0.009983965 0.004595592 -0.000246252 4 6 0.022305596 0.057160304 -0.003479081 5 1 -0.006954427 -0.009379269 -0.003430178 6 6 0.021600589 -0.029391917 0.006925855 7 1 -0.002661848 0.002919803 0.002754394 8 6 -0.011246010 0.006446197 0.025593437 9 1 0.001837361 0.001740446 -0.001626700 10 6 0.008067259 -0.002546365 -0.018268990 11 1 0.003748067 -0.003130503 0.000086374 12 6 0.057777267 0.007092347 0.040884066 13 1 -0.066203223 -0.010547155 -0.007173398 14 1 -0.021779401 -0.007015046 -0.006834661 15 6 -0.026728588 0.011962548 0.006354868 16 1 0.003426938 0.001902007 0.002503323 17 6 0.009094599 -0.010679939 -0.035087946 18 1 0.000762309 -0.000417207 -0.001695863 19 6 -0.007008775 -0.002884790 -0.017477066 20 1 0.003907791 0.001848129 0.001343460 21 6 -0.006833187 -0.018952563 0.002392068 22 1 -0.000058135 0.000350247 -0.000173275 ------------------------------------------------------------------- Cartesian Forces: Max 0.066203223 RMS 0.017457304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050906255 RMS 0.010195171 Search for a local minimum. Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 17 16 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.01084 0.01191 0.01280 0.01530 Eigenvalues --- 0.01641 0.01773 0.01836 0.01859 0.02048 Eigenvalues --- 0.02174 0.02244 0.03282 0.04470 0.04943 Eigenvalues --- 0.05352 0.05995 0.06287 0.07762 0.08182 Eigenvalues --- 0.08576 0.08829 0.11045 0.12040 0.14449 Eigenvalues --- 0.15891 0.15961 0.15992 0.15998 0.16008 Eigenvalues --- 0.16075 0.16245 0.17442 0.20696 0.22708 Eigenvalues --- 0.25394 0.27430 0.29252 0.30326 0.31743 Eigenvalues --- 0.31799 0.32220 0.32765 0.33543 0.34675 Eigenvalues --- 0.34885 0.34932 0.34950 0.35074 0.35090 Eigenvalues --- 0.35178 0.35277 0.37128 0.38664 0.40423 Eigenvalues --- 0.46338 0.49969 0.49996 0.50000 0.50000 Eigenvalues --- 0.50000 0.50003 0.55239 0.56807 0.78658 Eigenvalues --- 1.13764 RFO step: Lambda=-4.77504859D-02 EMin= 2.04828858D-03 Quartic linear search produced a step of -0.71395. Iteration 1 RMS(Cart)= 0.14330079 RMS(Int)= 0.02870023 Iteration 2 RMS(Cart)= 0.06043955 RMS(Int)= 0.00469943 Iteration 3 RMS(Cart)= 0.00674025 RMS(Int)= 0.00302191 Iteration 4 RMS(Cart)= 0.00006864 RMS(Int)= 0.00302174 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00302174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.42822 0.00000 0.02024 0.05638 0.08700 -1.34122 Y4 -3.05163 -0.00147 -0.00937 0.06369 0.05536 -2.99627 Z4 -2.23438 -0.00492 -0.00683 -0.04238 -0.05433 -2.28871 X8 -1.21343 0.02283 0.02391 0.06301 0.08234 -1.13109 Y8 -3.84985 0.00628 0.00130 -0.01259 -0.01144 -3.86130 Z8 2.05231 0.00906 -0.01432 0.01725 0.00188 2.05420 X15 -6.34234 -0.01661 0.03468 -0.02099 0.01413 -6.32821 Y15 -6.97620 0.02398 0.07090 -0.02920 0.05034 -6.92586 Z15 -0.88391 0.02211 0.03354 0.05983 0.09461 -0.78930 X17 -7.64318 -0.00623 -0.07884 -0.09841 -0.18347 -7.82665 Y17 -5.54220 -0.02880 -0.06283 -0.02190 -0.09426 -5.63646 Z17 0.82014 -0.02625 -0.01239 -0.03470 -0.04216 0.77798 R1 2.06587 -0.00168 0.00170 -0.00598 -0.00428 2.06159 R2 2.03077 -0.01052 -0.00175 -0.00183 -0.00357 2.02720 R3 2.83809 0.00498 0.00167 0.01214 0.01468 2.85277 R4 2.81383 -0.00358 -0.01726 0.03726 0.02223 2.83605 R5 2.03920 -0.00189 0.00034 -0.00650 -0.00616 2.03304 R6 2.48937 0.02551 -0.04695 0.05256 0.00682 2.49619 R7 3.20703 0.03961 -0.03445 0.39937 0.36071 3.56773 R8 2.04300 -0.00457 0.00545 -0.01736 -0.01191 2.03109 R9 2.80187 -0.00478 0.01198 0.00843 0.01958 2.82145 R10 2.03768 -0.00219 0.00236 -0.00967 -0.00730 2.03038 R11 2.48439 0.02283 -0.00194 0.01701 0.01342 2.49782 R12 2.01824 0.00440 -0.00417 0.01405 0.00988 2.02812 R13 2.33562 -0.03115 0.00431 -0.42918 -0.42959 1.90603 R14 2.02543 0.00691 -0.00422 0.02369 0.01947 2.04490 R15 2.87141 -0.01422 -0.00839 -0.00037 -0.01093 2.86048 R16 2.81781 -0.01317 -0.00710 0.03215 0.02490 2.84271 R17 2.02868 -0.00010 0.00023 -0.00159 -0.00136 2.02732 R18 2.03119 -0.00168 0.00032 -0.00173 -0.00142 2.02977 R19 2.80897 -0.00708 0.01105 -0.01139 -0.00276 2.80620 R20 2.03160 -0.00051 0.00022 -0.00297 -0.00275 2.02885 R21 2.52104 -0.00572 -0.02190 0.00622 -0.01928 2.50176 R22 2.02935 0.00021 -0.00027 0.00055 0.00028 2.02963 A1 1.87070 0.00037 -0.00007 -0.00227 -0.00226 1.86844 A2 1.89775 -0.00172 -0.00016 -0.00547 -0.00602 1.89173 A3 1.95091 0.00326 0.00424 0.00310 0.00621 1.95712 A4 2.02731 -0.00096 -0.00035 -0.00825 -0.00880 2.01851 A5 1.95205 -0.00738 -0.00485 -0.00559 -0.00982 1.94222 A6 1.76527 0.00687 0.00160 0.01935 0.02176 1.78703 A7 2.10251 0.00171 -0.00923 0.03924 0.02847 2.13098 A8 1.91378 -0.00346 0.01113 -0.01767 -0.00973 1.90405 A9 1.66569 0.00766 -0.03190 -0.02227 -0.04989 1.61580 A10 2.14677 0.00434 0.00152 0.03293 0.03173 2.17850 A11 1.62107 0.00296 0.01864 -0.04427 -0.02693 1.59414 A12 1.89031 -0.01541 0.00179 -0.03507 -0.03378 1.85652 A13 2.20799 0.00097 0.00313 0.00106 0.00281 2.21080 A14 1.90396 -0.00322 -0.00663 0.00485 0.00081 1.90477 A15 2.16957 0.00221 0.00325 -0.00619 -0.00413 2.16544 A16 2.14317 0.00250 0.00508 0.00461 0.00963 2.15280 A17 1.94875 -0.00490 -0.01016 -0.01706 -0.02719 1.92156 A18 2.18949 0.00248 0.00511 0.01301 0.01809 2.20758 A19 1.87383 0.00446 0.00445 0.01378 0.01774 1.89157 A20 2.20345 -0.00437 -0.00118 -0.01994 -0.02087 2.18258 A21 2.20572 -0.00010 -0.00340 0.00609 0.00295 2.20867 A22 1.65945 0.01031 0.06018 0.07465 0.14255 1.80200 A23 1.69302 -0.01145 -0.04116 0.06283 0.01836 1.71138 A24 1.90449 0.00780 -0.04978 0.05111 -0.00323 1.90126 A25 2.13764 -0.00291 -0.01394 -0.02193 -0.04448 2.09316 A26 2.19924 -0.01208 0.00271 -0.08220 -0.08620 2.11304 A27 1.78143 0.00992 0.02081 -0.00811 0.01462 1.79604 A28 2.66077 0.05091 0.34328 0.03097 0.36241 3.02318 A29 2.15282 0.00224 0.01114 0.00013 0.01399 2.16681 A30 1.91691 -0.00226 -0.02082 0.00379 -0.02286 1.89404 A31 2.21344 -0.00001 0.00868 -0.00402 0.00724 2.22068 A32 2.22114 -0.00730 -0.00887 0.00051 -0.01051 2.21064 A33 1.87532 0.01282 0.01655 0.00929 0.02955 1.90488 A34 2.18664 -0.00544 -0.00762 -0.00947 -0.01922 2.16742 A35 2.16163 0.00921 0.00890 -0.00604 0.00282 2.16444 A36 1.93467 -0.01893 -0.01546 -0.01072 -0.02619 1.90848 A37 2.18650 0.00975 0.00683 0.01692 0.02375 2.21025 A38 1.91070 -0.00205 -0.00305 0.00120 -0.00340 1.90730 A39 2.17357 0.00139 0.00242 -0.00930 -0.00601 2.16756 A40 2.19878 0.00073 0.00071 0.00797 0.00953 2.20831 D1 -0.77068 -0.00127 -0.00309 -0.08551 -0.08846 -0.85914 D2 1.87815 0.00475 0.00441 0.02530 0.02889 1.90704 D3 -2.45628 -0.00965 -0.00462 -0.02663 -0.02951 -2.48578 D4 1.34008 -0.00278 -0.00354 -0.09841 -0.10195 1.23813 D5 -2.29428 0.00325 0.00396 0.01239 0.01540 -2.27888 D6 -0.34552 -0.01115 -0.00507 -0.03953 -0.04300 -0.38852 D7 -2.82636 -0.00761 -0.00860 -0.09624 -0.10371 -2.93008 D8 -0.17753 -0.00158 -0.00110 0.01456 0.01363 -0.16390 D9 1.77122 -0.01598 -0.01013 -0.03736 -0.04476 1.72646 D10 1.29231 -0.00239 -0.00163 -0.01956 -0.02111 1.27119 D11 -1.91018 -0.00102 -0.00102 -0.00970 -0.01081 -1.92099 D12 -0.80546 -0.00001 -0.00110 -0.01492 -0.01567 -0.82113 D13 2.27524 0.00136 -0.00048 -0.00506 -0.00537 2.26987 D14 -2.97427 0.00065 0.00080 -0.01420 -0.01352 -2.98779 D15 0.10643 0.00202 0.00142 -0.00434 -0.00321 0.10321 D16 -3.01823 -0.00031 -0.00768 -0.02301 -0.02942 -3.04766 D17 0.18358 0.00042 -0.00352 -0.01787 -0.02079 0.16279 D18 -0.38437 0.00493 -0.00337 0.09275 0.09028 -0.29409 D19 2.81744 0.00565 0.00079 0.09789 0.09891 2.91636 D20 1.46811 -0.00079 0.02337 0.02540 0.04473 1.51284 D21 -1.61326 -0.00006 0.02753 0.03054 0.05336 -1.55990 D22 0.72164 -0.00114 -0.02274 0.01391 -0.00577 0.71586 D23 -1.38986 -0.00417 -0.01197 -0.01693 -0.02730 -1.41716 D24 2.69016 -0.00556 -0.02284 -0.02256 -0.04110 2.64906 D25 -0.11363 0.00031 0.00496 0.01273 0.01688 -0.09675 D26 3.00815 -0.00004 -0.00074 0.00979 0.00919 3.01733 D27 3.08656 0.00107 0.00900 0.01743 0.02495 3.11150 D28 -0.07485 0.00071 0.00330 0.01449 0.01726 -0.05760 D29 -0.00701 -0.00081 -0.00485 -0.00295 -0.00713 -0.01414 D30 -3.12875 -0.00039 0.00081 0.00038 0.00105 -3.12770 D31 3.07174 0.00059 -0.00423 0.00683 0.00315 3.07489 D32 -0.05000 0.00101 0.00143 0.01016 0.01133 -0.03867 D33 2.49743 0.00148 -0.00620 0.00451 0.00074 2.49817 D34 -1.62772 -0.00153 -0.01761 0.00931 -0.00295 -1.63067 D35 0.21182 0.00644 -0.01874 0.03665 0.01942 0.23124 D36 -1.28890 0.00434 -0.04490 0.04349 -0.00404 -1.29293 D37 1.84624 0.00004 -0.07849 0.02775 -0.05549 1.79075 D38 0.46688 0.00842 -0.00295 0.17063 0.16697 0.63385 D39 -2.68116 0.00413 -0.03653 0.15488 0.11551 -2.56565 D40 3.05123 -0.00278 0.01455 -0.02560 -0.00932 3.04191 D41 -0.09681 -0.00707 -0.01903 -0.04135 -0.06077 -0.15759 D42 1.48731 0.00610 0.04177 -0.05317 -0.00923 1.47807 D43 -1.68281 0.00731 0.05717 -0.04693 0.01386 -1.66895 D44 -0.46010 -0.00754 0.00201 -0.15048 -0.14415 -0.60425 D45 2.65297 -0.00633 0.01741 -0.14423 -0.12106 2.53191 D46 -3.01752 -0.00023 -0.00982 0.02746 0.01588 -3.00164 D47 0.09555 0.00097 0.00559 0.03371 0.03897 0.13452 D48 -3.06296 0.00259 0.01409 0.00837 0.02315 -3.03981 D49 0.06530 0.00859 0.02395 0.03422 0.05988 0.12518 D50 0.07190 -0.00188 -0.02091 -0.00804 -0.03031 0.04159 D51 -3.08303 0.00412 -0.01105 0.01781 0.00642 -3.07661 D52 -0.00308 -0.00777 -0.02199 -0.01126 -0.03541 -0.03849 D53 3.12165 -0.00308 -0.00469 -0.01940 -0.02421 3.09744 D54 3.12550 -0.00195 -0.01237 0.01404 0.00028 3.12579 D55 -0.03294 0.00274 0.00492 0.00590 0.01147 -0.02147 D56 -0.06205 0.00397 0.00948 -0.01604 -0.00499 -0.06704 D57 3.09670 -0.00081 -0.00811 -0.00755 -0.01632 3.08038 D58 3.05053 0.00517 0.02516 -0.01015 0.01841 3.06894 D59 -0.07391 0.00039 0.00757 -0.00166 0.00708 -0.06683 Item Value Threshold Converged? Maximum Force 0.050906 0.000450 NO RMS Force 0.010195 0.000300 NO Maximum Displacement 0.767585 0.001800 NO RMS Displacement 0.194532 0.001200 NO Predicted change in Energy=-4.079116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215190 -1.077738 0.117627 2 1 0 -0.846961 -0.060732 0.260010 3 1 0 -2.281853 -1.044276 0.226700 4 6 0 -0.709743 -1.585557 -1.211131 5 1 0 -0.805246 -1.011799 -2.116176 6 6 0 0.206986 -2.512630 -0.999030 7 1 0 0.807839 -3.003254 -1.742989 8 6 0 -0.598547 -2.043310 1.087034 9 1 0 -0.850285 -2.073833 2.131112 10 6 0 0.225369 -2.859596 0.453028 11 1 0 0.795286 -3.657757 0.888884 12 6 0 -3.237274 -2.896709 -1.717137 13 1 0 -2.320648 -2.502400 -1.570004 14 1 0 -3.130427 -3.430385 -2.652416 15 6 0 -3.348746 -3.665008 -0.417681 16 1 0 -2.818875 -4.573994 -0.208155 17 6 0 -4.141687 -2.982685 0.411690 18 1 0 -4.348992 -3.217652 1.439079 19 6 0 -4.266943 -1.812012 -1.555515 20 1 0 -4.559017 -1.139518 -2.339801 21 6 0 -4.739060 -1.836160 -0.318920 22 1 0 -5.446308 -1.150324 0.108841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090947 0.000000 3 H 1.072748 1.739938 0.000000 4 C 1.509621 2.123247 2.198153 0.000000 5 H 2.272065 2.559791 2.769566 1.075837 0.000000 6 C 2.308338 2.950897 3.138918 1.320926 2.127234 7 H 3.355912 3.925405 4.154933 2.143780 2.589827 8 C 1.500775 2.162474 2.138168 2.345946 3.371542 9 H 2.275847 2.748382 2.595411 3.380644 4.378287 10 C 2.315755 3.003462 3.103671 2.295002 3.328262 11 H 3.360558 4.003879 4.091156 3.311977 4.311982 12 C 3.280829 4.203031 2.850060 2.891985 3.102721 13 H 2.469777 3.388576 2.314255 1.887964 2.194684 14 H 4.108068 5.005098 3.834436 3.367551 3.397584 15 C 3.395966 4.439482 2.902021 3.452248 4.048926 16 H 3.860278 4.947440 3.596721 3.792777 4.514918 17 C 3.504237 4.406362 2.692699 4.045214 4.626698 18 H 4.018232 4.860100 3.235195 4.788683 5.483043 19 C 3.556932 4.249634 2.776021 3.580999 3.596947 20 H 4.150175 4.658558 3.432415 4.036057 3.762594 21 C 3.630901 4.316913 2.638683 4.134518 4.402794 22 H 4.231750 4.729065 3.168424 4.936275 5.148723 6 7 8 9 10 6 C 0.000000 7 H 1.074807 0.000000 8 C 2.284909 3.302793 0.000000 9 H 3.332890 4.315304 1.074431 0.000000 10 C 1.493049 2.276488 1.321788 2.142527 0.000000 11 H 2.285090 2.712064 2.142072 2.599971 1.073237 12 C 3.539227 4.046598 3.943925 4.602593 4.086672 13 H 2.591342 3.173044 3.199413 4.005483 3.271460 14 H 3.835920 4.064411 4.724180 5.470047 4.607705 15 C 3.782747 4.412659 3.529542 3.907748 3.765783 16 H 3.745736 4.239810 3.607178 3.949471 3.555804 17 C 4.595872 5.398228 3.727245 3.823055 4.368986 18 H 5.215206 6.063368 3.945739 3.745422 4.693110 19 C 4.562520 5.216092 4.526996 5.033222 5.031157 20 H 5.137888 5.712516 5.314636 5.883596 5.800768 21 C 5.038208 5.844499 4.377610 4.602360 5.127268 22 H 5.919713 6.780633 5.025443 5.105475 5.933633 11 12 13 14 15 11 H 0.000000 12 C 4.861284 0.000000 13 H 4.134009 1.008628 0.000000 14 H 5.291855 1.082115 1.639669 0.000000 15 C 4.345132 1.513702 1.933001 2.257599 0.000000 16 H 3.886534 2.294639 2.528708 2.716491 1.072810 17 C 5.005711 2.314575 2.733855 3.257580 1.334982 18 H 5.192303 3.361639 3.698695 4.274399 2.155963 19 C 5.916758 1.504296 2.065166 2.261414 2.360370 20 H 6.740512 2.285265 2.731360 2.717843 3.396675 21 C 5.950294 2.309791 2.803177 3.251839 2.299437 22 H 6.771498 3.356172 3.796891 4.264567 3.316720 16 17 18 19 20 16 H 0.000000 17 C 2.160163 0.000000 18 H 2.625700 1.074111 0.000000 19 C 3.397180 2.292610 3.309101 0.000000 20 H 4.400868 3.337983 4.317718 1.073620 0.000000 21 C 3.345910 1.484979 2.269632 1.323875 2.145154 22 H 4.327287 2.269648 2.692114 2.144485 2.604468 21 22 21 C 0.000000 22 H 1.074035 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.089338 0.130030 1.240486 2 1 0 -1.520987 0.004329 2.234490 3 1 0 -0.055200 0.380989 1.376013 4 6 0 -1.358647 -1.122789 0.442444 5 1 0 -1.149841 -2.104020 0.831048 6 6 0 -2.254167 -0.856192 -0.491266 7 1 0 -2.709255 -1.560246 -1.163882 8 6 0 -1.804629 1.180375 0.442073 9 1 0 -1.717025 2.233094 0.638313 10 6 0 -2.482142 0.618408 -0.543976 11 1 0 -3.076033 1.124350 -1.280967 12 6 0 1.273676 -0.979605 -0.746653 13 1 0 0.328382 -1.049897 -0.401965 14 1 0 1.337755 -1.789335 -1.461639 15 6 0 1.216672 0.453231 -1.231447 16 1 0 0.702489 0.768837 -2.118537 17 6 0 1.839347 1.227625 -0.339950 18 1 0 1.894975 2.300245 -0.350185 19 6 0 2.215433 -0.901081 0.423746 20 1 0 2.594977 -1.757845 0.947732 21 6 0 2.490313 0.368105 0.681144 22 1 0 3.090657 0.740862 1.489965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5158178 0.9150459 0.8657287 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.8323128871 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.46D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Lowest energy guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.022549 -0.000439 0.005492 Ang= -2.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999261 -0.038349 0.002010 -0.001845 Ang= -4.41 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.567278867 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002315661 -0.001901711 0.000949598 2 1 0.000417791 -0.000859198 0.001668273 3 1 -0.006489667 0.001852147 -0.002035162 4 6 0.031305270 0.035983903 0.006240180 5 1 -0.006989822 -0.005809635 -0.002177081 6 6 0.003706347 -0.020453447 0.010898905 7 1 0.001082701 0.001459077 -0.000108134 8 6 -0.001452354 0.005290548 0.005949015 9 1 0.001557357 0.001147561 0.000051259 10 6 0.003921533 -0.001335180 -0.014163956 11 1 0.001116084 -0.000445959 -0.000488651 12 6 -0.054439962 -0.030568374 0.005436571 13 1 0.050680777 0.029712228 -0.001855799 14 1 -0.013219002 -0.004812118 -0.000779282 15 6 -0.015879693 0.001467556 -0.003653871 16 1 0.003393133 0.002535439 0.001814496 17 6 -0.005501591 -0.001720884 -0.007126853 18 1 -0.000062534 -0.000524995 0.000103203 19 6 0.002715116 -0.006185172 -0.013465688 20 1 0.002533886 0.002730320 0.001038695 21 6 -0.000109115 -0.007753644 0.011835964 22 1 -0.000601918 0.000191537 -0.000131680 ------------------------------------------------------------------- Cartesian Forces: Max 0.054439962 RMS 0.013316684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066723782 RMS 0.007177807 Search for a local minimum. Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 DE= -2.31D-02 DEPred=-4.08D-02 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 4.0363D+00 2.3506D+00 Trust test= 5.65D-01 RLast= 7.84D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.01153 0.01237 0.01335 0.01531 Eigenvalues --- 0.01763 0.01837 0.01859 0.01894 0.02133 Eigenvalues --- 0.02227 0.02735 0.03413 0.04755 0.05096 Eigenvalues --- 0.05228 0.06163 0.07361 0.07704 0.08154 Eigenvalues --- 0.08628 0.11338 0.11537 0.12490 0.14347 Eigenvalues --- 0.15921 0.15966 0.15995 0.15999 0.16004 Eigenvalues --- 0.16029 0.16221 0.19428 0.21006 0.22782 Eigenvalues --- 0.25318 0.27352 0.28964 0.30267 0.31701 Eigenvalues --- 0.31754 0.32314 0.33072 0.33351 0.34679 Eigenvalues --- 0.34930 0.34941 0.35016 0.35081 0.35096 Eigenvalues --- 0.35192 0.35290 0.36900 0.38680 0.40262 Eigenvalues --- 0.47700 0.49923 0.49988 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.52744 0.56989 0.66570 Eigenvalues --- 1.12308 RFO step: Lambda=-2.99996653D-02 EMin= 1.17136975D-04 Quartic linear search produced a step of -0.16488. Iteration 1 RMS(Cart)= 0.13414107 RMS(Int)= 0.00589057 Iteration 2 RMS(Cart)= 0.00868284 RMS(Int)= 0.00073900 Iteration 3 RMS(Cart)= 0.00005187 RMS(Int)= 0.00073844 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00073844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.34122 0.01503 -0.00967 0.04862 0.03672 -1.30450 Y4 -2.99627 0.00790 -0.01129 0.08897 0.07570 -2.92056 Z4 -2.28871 -0.00190 0.00738 -0.02769 -0.01934 -2.30804 X8 -1.13109 0.00767 -0.00805 0.11144 0.10499 -1.02610 Y8 -3.86130 0.00470 0.00219 -0.00210 0.00104 -3.86025 Z8 2.05420 -0.00042 -0.00362 0.02922 0.02607 2.08027 X15 -6.32821 -0.01780 0.00568 -0.06770 -0.06130 -6.38952 Y15 -6.92586 -0.00431 0.00807 -0.09001 -0.08044 -7.00631 Z15 -0.78930 0.00444 -0.00785 0.06740 0.05836 -0.73094 X17 -7.82665 -0.00490 0.01204 -0.09236 -0.08042 -7.90707 Y17 -5.63646 -0.00829 0.00103 0.00314 0.00370 -5.63276 Z17 0.77798 -0.00213 0.00409 -0.06892 -0.06510 0.71288 R1 2.06159 -0.00044 0.00110 -0.00912 -0.00802 2.05357 R2 2.02720 0.00630 0.00019 0.01568 0.01587 2.04307 R3 2.85277 0.00159 -0.00204 0.01881 0.01683 2.86960 R4 2.83605 0.00224 -0.00765 0.08327 0.07522 2.91128 R5 2.03304 -0.00065 0.00109 -0.00838 -0.00728 2.02575 R6 2.49619 0.01362 -0.01197 0.11169 0.09971 2.59590 R7 3.56773 0.00951 -0.06743 0.20345 0.13681 3.70454 R8 2.03109 0.00001 0.00322 -0.02004 -0.01682 2.01427 R9 2.82145 -0.00967 -0.00046 -0.02516 -0.02577 2.79569 R10 2.03038 -0.00035 0.00175 -0.01376 -0.01201 2.01837 R11 2.49782 0.00976 -0.00266 0.04084 0.03809 2.53591 R12 2.02812 0.00073 -0.00259 0.01737 0.01478 2.04290 R13 1.90603 0.06672 0.07183 0.17287 0.24548 2.15151 R14 2.04490 0.00174 -0.00419 0.02668 0.02249 2.06739 R15 2.86048 -0.01055 -0.00014 -0.05656 -0.05516 2.80532 R16 2.84271 -0.00736 -0.00575 0.00106 -0.00448 2.83823 R17 2.02732 -0.00012 0.00028 -0.00557 -0.00529 2.02202 R18 2.02977 0.00023 0.00031 -0.00488 -0.00458 2.02520 R19 2.80620 -0.00663 0.00301 -0.05574 -0.05272 2.75349 R20 2.02885 0.00026 0.00050 -0.00650 -0.00600 2.02285 R21 2.50176 0.00730 -0.00188 0.01428 0.01277 2.51453 R22 2.02963 0.00047 -0.00011 -0.00139 -0.00150 2.02813 A1 1.86844 -0.00022 0.00036 -0.00402 -0.00359 1.86484 A2 1.89173 0.00068 0.00096 -0.00117 -0.00052 1.89121 A3 1.95712 0.00019 -0.00005 -0.01524 -0.01457 1.94255 A4 2.01851 -0.00087 0.00137 -0.01238 -0.01095 2.00756 A5 1.94222 0.00095 0.00050 0.03307 0.03282 1.97505 A6 1.78703 -0.00071 -0.00322 -0.00166 -0.00473 1.78230 A7 2.13098 0.00169 -0.00683 0.03992 0.03202 2.16300 A8 1.90405 -0.00017 0.00417 -0.01566 -0.01155 1.89251 A9 1.61580 -0.00295 0.00086 -0.01987 -0.02121 1.59459 A10 2.17850 0.00051 -0.00488 0.01420 0.00788 2.18639 A11 1.59414 0.00132 0.00875 -0.04602 -0.03515 1.55899 A12 1.85652 -0.00368 0.00598 -0.02479 -0.01913 1.83739 A13 2.21080 -0.00008 0.00026 -0.01228 -0.01186 2.19894 A14 1.90477 -0.00033 -0.00167 0.01722 0.01526 1.92003 A15 2.16544 0.00045 0.00143 -0.00533 -0.00378 2.16166 A16 2.15280 0.00038 -0.00042 -0.00102 -0.00137 2.15143 A17 1.92156 -0.00045 0.00214 0.00119 0.00323 1.92479 A18 2.20758 0.00008 -0.00180 0.00018 -0.00160 2.20598 A19 1.89157 0.00206 -0.00190 0.00572 0.00351 1.89508 A20 2.18258 -0.00198 0.00317 -0.01402 -0.01071 2.17186 A21 2.20867 -0.00010 -0.00127 0.00849 0.00736 2.21603 A22 1.80200 0.00979 -0.00961 0.09478 0.08503 1.88703 A23 1.71138 -0.01194 -0.01253 -0.03004 -0.04113 1.67025 A24 1.90126 0.00173 -0.01096 0.05651 0.04475 1.94601 A25 2.09316 0.00030 0.00412 -0.03156 -0.02744 2.06572 A26 2.11304 -0.00516 0.01484 -0.06563 -0.05246 2.06058 A27 1.79604 0.00392 0.00240 -0.00243 0.00009 1.79613 A28 3.02318 0.00097 0.01952 -0.11500 -0.09630 2.92688 A29 2.16681 -0.00061 0.00027 0.00378 0.00430 2.17110 A30 1.89404 0.00151 -0.00104 0.00859 0.00688 1.90092 A31 2.22068 -0.00092 0.00081 -0.01340 -0.01233 2.20835 A32 2.21064 -0.00150 -0.00032 -0.00685 -0.00701 2.20363 A33 1.90488 0.00222 -0.00105 0.01098 0.00964 1.91451 A34 2.16742 -0.00073 0.00141 -0.00429 -0.00272 2.16470 A35 2.16444 0.00315 0.00159 0.00263 0.00388 2.16832 A36 1.90848 -0.00585 0.00075 -0.01102 -0.00977 1.89871 A37 2.21025 0.00271 -0.00234 0.00849 0.00581 2.21606 A38 1.90730 -0.00152 -0.00014 -0.00670 -0.00646 1.90084 A39 2.16756 0.00101 0.00155 -0.00061 0.00072 2.16828 A40 2.20831 0.00052 -0.00141 0.00737 0.00573 2.21405 D1 -0.85914 -0.00306 0.01387 -0.07975 -0.06665 -0.92579 D2 1.90704 0.00219 -0.00374 0.02064 0.01724 1.92428 D3 -2.48578 -0.00290 0.00380 -0.01597 -0.01258 -2.49836 D4 1.23813 -0.00342 0.01599 -0.09404 -0.07882 1.15931 D5 -2.27888 0.00183 -0.00163 0.00635 0.00507 -2.27381 D6 -0.38852 -0.00326 0.00592 -0.03026 -0.02474 -0.41326 D7 -2.93008 -0.00322 0.01511 -0.06106 -0.04755 -2.97763 D8 -0.16390 0.00203 -0.00250 0.03933 0.03634 -0.12756 D9 1.72646 -0.00306 0.00504 0.00272 0.00652 1.73298 D10 1.27119 -0.00105 0.00310 -0.02248 -0.01967 1.25153 D11 -1.92099 -0.00077 0.00155 -0.01526 -0.01404 -1.93502 D12 -0.82113 -0.00154 0.00233 -0.02985 -0.02769 -0.84883 D13 2.26987 -0.00127 0.00077 -0.02263 -0.02206 2.24781 D14 -2.98779 -0.00056 0.00241 -0.03151 -0.02916 -3.01696 D15 0.10321 -0.00029 0.00086 -0.02430 -0.02353 0.07968 D16 -3.04766 -0.00178 0.00308 -0.03864 -0.03618 -3.08384 D17 0.16279 -0.00240 0.00262 -0.03246 -0.03031 0.13248 D18 -0.29409 0.00395 -0.01566 0.07168 0.05543 -0.23865 D19 2.91636 0.00333 -0.01613 0.07786 0.06130 2.97766 D20 1.51284 0.00302 -0.00198 -0.00121 -0.00158 1.51126 D21 -1.55990 0.00240 -0.00244 0.00497 0.00429 -1.55561 D22 0.71586 0.00201 -0.00430 0.05172 0.04737 0.76324 D23 -1.41716 0.00039 0.00174 0.01594 0.01750 -1.39966 D24 2.64906 0.00026 0.00150 0.02467 0.02590 2.67496 D25 -0.09675 0.00235 -0.00164 0.01686 0.01547 -0.08128 D26 3.01733 0.00120 -0.00169 0.02427 0.02242 3.03975 D27 3.11150 0.00178 -0.00204 0.02322 0.02161 3.13311 D28 -0.05760 0.00063 -0.00208 0.03062 0.02855 -0.02905 D29 -0.01414 -0.00087 0.00006 0.00855 0.00821 -0.00593 D30 -3.12770 0.00034 0.00001 0.00145 0.00141 -3.12629 D31 3.07489 -0.00057 -0.00150 0.01600 0.01407 3.08897 D32 -0.03867 0.00063 -0.00154 0.00890 0.00727 -0.03140 D33 2.49817 0.00329 -0.00155 0.07223 0.07319 2.57136 D34 -1.63067 0.00231 -0.00358 0.05775 0.05400 -1.57667 D35 0.23124 0.00222 -0.00753 0.05724 0.04734 0.27858 D36 -1.29293 0.00055 -0.00971 0.06411 0.05404 -1.23890 D37 1.79075 0.00008 -0.00898 0.04551 0.03598 1.82673 D38 0.63385 0.00455 -0.02821 0.14727 0.11942 0.75327 D39 -2.56565 0.00408 -0.02748 0.12867 0.10136 -2.46429 D40 3.04191 0.00139 0.00490 0.01421 0.01928 3.06119 D41 -0.15759 0.00091 0.00563 -0.00439 0.00123 -0.15636 D42 1.47807 0.00721 0.01117 -0.00603 0.00446 1.48254 D43 -1.66895 0.00853 0.01092 0.01357 0.02392 -1.64503 D44 -0.60425 -0.00403 0.02423 -0.13852 -0.11353 -0.71777 D45 2.53191 -0.00271 0.02398 -0.11892 -0.09407 2.43784 D46 -3.00164 -0.00382 -0.00489 -0.02227 -0.02709 -3.02873 D47 0.13452 -0.00251 -0.00513 -0.00266 -0.00763 0.12689 D48 -3.03981 -0.00020 -0.00056 0.00221 0.00165 -3.03816 D49 0.12518 -0.00001 -0.00434 0.00994 0.00570 0.13088 D50 0.04159 -0.00067 0.00017 -0.01636 -0.01617 0.02542 D51 -3.07661 -0.00048 -0.00361 -0.00863 -0.01212 -3.08873 D52 -0.03849 -0.00144 0.00076 -0.00971 -0.00907 -0.04756 D53 3.09744 0.00066 0.00291 0.00032 0.00312 3.10056 D54 3.12579 -0.00124 -0.00290 -0.00216 -0.00506 3.12073 D55 -0.02147 0.00086 -0.00076 0.00787 0.00713 -0.01433 D56 -0.06704 0.00254 0.00301 0.00785 0.01084 -0.05621 D57 3.08038 0.00037 0.00082 -0.00244 -0.00174 3.07864 D58 3.06894 0.00390 0.00278 0.02807 0.03096 3.09990 D59 -0.06683 0.00173 0.00058 0.01778 0.01838 -0.04844 Item Value Threshold Converged? Maximum Force 0.066724 0.000450 NO RMS Force 0.007178 0.000300 NO Maximum Displacement 0.598179 0.001800 NO RMS Displacement 0.138726 0.001200 NO Predicted change in Energy=-1.975038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268270 -1.108896 0.113279 2 1 0 -0.996741 -0.070024 0.280443 3 1 0 -2.345397 -1.166868 0.186143 4 6 0 -0.690309 -1.545496 -1.221364 5 1 0 -0.850335 -1.021645 -2.142840 6 6 0 0.324656 -2.440056 -0.983394 7 1 0 0.953507 -2.884485 -1.720404 8 6 0 -0.542986 -2.042758 1.100831 9 1 0 -0.783097 -2.096688 2.140170 10 6 0 0.364780 -2.789631 0.453565 11 1 0 1.012975 -3.541253 0.882040 12 6 0 -3.308714 -3.088724 -1.734217 13 1 0 -2.269288 -2.644317 -1.598749 14 1 0 -3.286116 -3.746928 -2.607791 15 6 0 -3.381186 -3.707578 -0.386796 16 1 0 -2.809322 -4.558681 -0.080998 17 6 0 -4.184241 -2.980729 0.377241 18 1 0 -4.364548 -3.124241 1.423859 19 6 0 -4.372119 -2.029755 -1.674761 20 1 0 -4.678886 -1.436692 -2.511434 21 6 0 -4.833574 -1.955281 -0.428930 22 1 0 -5.559128 -1.260226 -0.051677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086704 0.000000 3 H 1.081144 1.740928 0.000000 4 C 1.518528 2.127519 2.205391 0.000000 5 H 2.296161 2.607550 2.771365 1.071983 0.000000 6 C 2.347784 2.993396 3.180881 1.373689 2.176422 7 H 3.383991 3.965859 4.179461 2.178087 2.627256 8 C 1.540582 2.184172 2.202844 2.379404 3.414460 9 H 2.306386 2.758913 2.669002 3.407688 4.416381 10 C 2.368020 3.046305 3.170163 2.338049 3.368027 11 H 3.422197 4.055898 4.171408 3.362817 4.355486 12 C 3.390630 4.303095 2.882585 3.082307 3.237811 13 H 2.508106 3.431869 2.318295 1.960358 2.223180 14 H 4.293615 5.206030 3.917618 3.675146 3.684613 15 C 3.386390 4.400293 2.802914 3.551327 4.086947 16 H 3.783332 4.854290 3.433801 3.856156 4.538662 17 C 3.475100 4.317607 2.589972 4.101584 4.615598 18 H 3.919971 4.688045 3.072494 4.794755 5.430649 19 C 3.698506 4.365380 2.883599 3.741096 3.693013 20 H 4.316117 4.818770 3.576996 4.193431 3.868582 21 C 3.704288 4.333439 2.681592 4.238221 4.435691 22 H 4.296694 4.726760 3.223871 5.015471 5.157773 6 7 8 9 10 6 C 0.000000 7 H 1.065906 0.000000 8 C 2.292300 3.302629 0.000000 9 H 3.331917 4.305862 1.068077 0.000000 10 C 1.479413 2.254271 1.341944 2.154630 0.000000 11 H 2.272941 2.684697 2.171261 2.625935 1.081057 12 C 3.766416 4.267134 4.096436 4.730090 4.286072 13 H 2.673749 3.234020 3.260326 4.060564 3.342369 14 H 4.169443 4.416522 4.917604 5.615294 4.859770 15 C 3.961794 4.609290 3.611099 3.966181 3.947290 16 H 3.889050 4.432772 3.586484 3.885947 3.672904 17 C 4.740654 5.550300 3.829113 3.931568 4.553673 18 H 5.315224 6.182684 3.984757 3.794174 4.839419 19 C 4.765085 5.393972 4.729306 5.238250 5.248371 20 H 5.327014 5.869044 5.524621 6.103294 6.005018 21 C 5.210545 6.001802 4.555981 4.798608 5.338335 22 H 6.072809 6.916450 5.205988 5.321122 6.138977 11 12 13 14 15 11 H 0.000000 12 C 5.072138 0.000000 13 H 4.210946 1.138532 0.000000 14 H 5.541066 1.094017 1.807721 0.000000 15 C 4.576709 1.484511 1.958487 2.223377 0.000000 16 H 4.070941 2.267884 2.501998 2.696472 1.070009 17 C 5.251673 2.288332 2.772139 3.210001 1.325503 18 H 5.420814 3.330088 3.708989 4.219592 2.141437 19 C 6.149886 1.501926 2.192114 2.235762 2.335785 20 H 6.952851 2.282684 2.845613 2.699312 3.369723 21 C 6.198072 2.305139 2.901519 3.217462 2.276346 22 H 7.019078 3.352418 3.890011 4.228946 3.293215 16 17 18 19 20 16 H 0.000000 17 C 2.142503 0.000000 18 H 2.596332 1.071688 0.000000 19 C 3.373112 2.269441 3.286245 0.000000 20 H 4.375969 3.312577 4.293386 1.070444 0.000000 21 C 3.316074 1.457082 2.240375 1.330633 2.151671 22 H 4.294426 2.243750 2.660598 2.153037 2.618467 21 22 21 C 0.000000 22 H 1.073242 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.098108 0.232056 1.204479 2 1 0 -1.477894 0.213000 2.222480 3 1 0 -0.048837 0.485232 1.266176 4 6 0 -1.398512 -1.108151 0.556768 5 1 0 -1.124158 -2.053155 0.982026 6 6 0 -2.363385 -0.920272 -0.402786 7 1 0 -2.816738 -1.683314 -0.993034 8 6 0 -1.905454 1.204950 0.324103 9 1 0 -1.845641 2.267219 0.417890 10 6 0 -2.623586 0.524900 -0.582887 11 1 0 -3.273107 0.939296 -1.341228 12 6 0 1.385606 -0.980272 -0.759648 13 1 0 0.305858 -1.075202 -0.411241 14 1 0 1.568318 -1.750279 -1.515016 15 6 0 1.273294 0.431485 -1.204736 16 1 0 0.728037 0.751546 -2.067970 17 6 0 1.870027 1.211449 -0.314497 18 1 0 1.877149 2.283113 -0.314464 19 6 0 2.333106 -0.891434 0.402304 20 1 0 2.731166 -1.739021 0.920952 21 6 0 2.563943 0.391404 0.669929 22 1 0 3.154261 0.784887 1.475252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5533246 0.8544786 0.8073221 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.0964458023 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.44D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.022469 -0.000758 -0.006119 Ang= 2.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.576067318 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0008 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 0.014255021 -0.014953576 0.004505029 2 1 0.001591381 0.001807298 0.002619820 3 1 0.000956006 -0.000984534 0.000152252 4 6 0.057983898 -0.011326835 0.024406157 5 1 -0.004176658 -0.002932720 -0.002162964 6 6 -0.039843206 0.021953766 -0.001747712 7 1 0.004743341 -0.000783596 -0.005315984 8 6 0.000825799 0.003198763 -0.020066435 9 1 -0.000134396 0.001038880 0.004487273 10 6 -0.012121952 0.012294837 -0.000628327 11 1 -0.003009036 0.004498493 -0.001503973 12 6 0.022342447 0.002645529 -0.000265625 13 1 -0.031842596 -0.007634169 -0.021712011 14 1 -0.002671066 0.003963064 0.006295963 15 6 -0.008184077 -0.011287791 0.004636876 16 1 0.004315443 0.000292319 0.000953939 17 6 -0.009165281 -0.007466752 0.011797613 18 1 -0.000305614 -0.000823357 0.002459771 19 6 0.007267403 -0.001063233 -0.004605705 20 1 0.000813696 0.002914428 -0.001330081 21 6 -0.002121743 0.004075881 -0.002100251 22 1 -0.001518811 0.000573304 -0.000875626 ------------------------------------------------------------------- Cartesian Forces: Max 0.057983898 RMS 0.012441311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044901647 RMS 0.005967374 Search for a local minimum. Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -8.79D-03 DEPred=-1.98D-02 R= 4.45D-01 Trust test= 4.45D-01 RLast= 5.25D-01 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.01151 0.01227 0.01332 0.01526 Eigenvalues --- 0.01763 0.01836 0.01879 0.01909 0.02137 Eigenvalues --- 0.02232 0.02511 0.03543 0.04790 0.05159 Eigenvalues --- 0.05234 0.06230 0.07246 0.07693 0.08129 Eigenvalues --- 0.08629 0.11491 0.11836 0.13410 0.15796 Eigenvalues --- 0.15961 0.15974 0.15999 0.16000 0.16017 Eigenvalues --- 0.16129 0.16931 0.20839 0.22658 0.25159 Eigenvalues --- 0.26040 0.28056 0.28960 0.30449 0.31673 Eigenvalues --- 0.31835 0.32782 0.33394 0.34256 0.34846 Eigenvalues --- 0.34925 0.34941 0.34972 0.35076 0.35094 Eigenvalues --- 0.35234 0.35474 0.36872 0.39255 0.40133 Eigenvalues --- 0.47199 0.49852 0.49978 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.51365 0.56644 0.72707 Eigenvalues --- 1.11840 RFO step: Lambda=-8.26294083D-03 EMin= 4.63463536D-04 Quartic linear search produced a step of -0.30283. Iteration 1 RMS(Cart)= 0.02805289 RMS(Int)= 0.00089281 Iteration 2 RMS(Cart)= 0.00100799 RMS(Int)= 0.00035658 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00035657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.30450 0.00972 -0.01112 0.05475 0.04431 -1.26019 Y4 -2.92056 0.00272 -0.02293 0.04957 0.02712 -2.89344 Z4 -2.30804 0.00432 0.00586 0.00194 0.00745 -2.30059 X8 -1.02610 0.00213 -0.03180 0.04696 0.01490 -1.01120 Y8 -3.86025 0.00325 -0.00032 0.00082 0.00031 -3.85994 Z8 2.08027 -0.00694 -0.00790 -0.01898 -0.02693 2.05333 X15 -6.38952 -0.00161 0.01856 -0.03162 -0.01316 -6.40268 Y15 -7.00631 -0.00525 0.02436 -0.03866 -0.01448 -7.02078 Z15 -0.73094 -0.00320 -0.01767 0.04050 0.02312 -0.70782 X17 -7.90707 -0.01024 0.02435 -0.07008 -0.04604 -7.95311 Y17 -5.63276 -0.00072 -0.00112 -0.01173 -0.01296 -5.64572 Z17 0.71288 0.00583 0.01971 -0.02346 -0.00364 0.70925 R1 2.05357 0.00253 0.00243 0.00553 0.00796 2.06153 R2 2.04307 -0.00089 -0.00480 0.00814 0.00334 2.04641 R3 2.86960 -0.00187 -0.00510 -0.00653 -0.01150 2.85811 R4 2.91128 -0.02091 -0.02278 -0.01306 -0.03589 2.87538 R5 2.02575 0.00105 0.00221 0.00177 0.00398 2.02973 R6 2.59590 -0.04490 -0.03020 -0.04160 -0.07170 2.52419 R7 3.70454 0.01324 -0.04143 0.18190 0.14006 3.84460 R8 2.01427 0.00680 0.00509 0.01526 0.02036 2.03463 R9 2.79569 -0.00322 0.00780 0.00662 0.01442 2.81011 R10 2.01837 0.00434 0.00364 0.00729 0.01093 2.02930 R11 2.53591 -0.01648 -0.01153 -0.01565 -0.02732 2.50859 R12 2.04290 -0.00553 -0.00447 -0.01054 -0.01502 2.02789 R13 2.15151 -0.02228 -0.07434 0.00362 -0.07116 2.08035 R14 2.06739 -0.00747 -0.00681 -0.01462 -0.02143 2.04596 R15 2.80532 0.01182 0.01670 0.02488 0.04110 2.84642 R16 2.83823 -0.00363 0.00136 -0.00004 0.00111 2.83934 R17 2.02202 0.00235 0.00160 0.00179 0.00339 2.02542 R18 2.02520 0.00256 0.00139 0.00360 0.00498 2.03018 R19 2.75349 0.00895 0.01596 0.02729 0.04338 2.79686 R20 2.02285 0.00242 0.00182 0.00375 0.00556 2.02841 R21 2.51453 0.00504 -0.00387 -0.00743 -0.01142 2.50311 R22 2.02813 0.00109 0.00045 0.00048 0.00093 2.02907 A1 1.86484 0.00094 0.00109 -0.00008 0.00100 1.86585 A2 1.89121 -0.00028 0.00016 0.00077 0.00120 1.89241 A3 1.94255 -0.00097 0.00441 -0.01539 -0.01155 1.93101 A4 2.00756 -0.00037 0.00332 -0.00003 0.00296 2.01052 A5 1.97505 -0.00274 -0.00994 0.01110 0.00158 1.97663 A6 1.78230 0.00342 0.00143 0.00251 0.00409 1.78639 A7 2.16300 -0.00031 -0.00970 0.00450 -0.00630 2.15670 A8 1.89251 0.00066 0.00350 0.01290 0.01605 1.90856 A9 1.59459 0.00393 0.00642 -0.02567 -0.01856 1.57603 A10 2.18639 0.00019 -0.00239 0.01260 0.00965 2.19603 A11 1.55899 -0.00159 0.01064 -0.05105 -0.04100 1.51799 A12 1.83739 -0.00387 0.00579 -0.01800 -0.01214 1.82526 A13 2.19894 -0.00115 0.00359 0.00627 0.00956 2.20850 A14 1.92003 -0.00006 -0.00462 -0.00878 -0.01354 1.90649 A15 2.16166 0.00133 0.00115 0.00520 0.00601 2.16766 A16 2.15143 0.00441 0.00042 0.00337 0.00380 2.15522 A17 1.92479 -0.00923 -0.00098 -0.01100 -0.01221 1.91259 A18 2.20598 0.00483 0.00048 0.00860 0.00911 2.21509 A19 1.89508 0.00530 -0.00106 0.01141 0.01027 1.90536 A20 2.17186 -0.00202 0.00324 -0.00369 -0.00040 2.17146 A21 2.21603 -0.00327 -0.00223 -0.00764 -0.00983 2.20620 A22 1.88703 0.00031 -0.02575 0.07004 0.04445 1.93148 A23 1.67025 0.00530 0.01245 -0.01587 -0.00433 1.66593 A24 1.94601 -0.00504 -0.01355 -0.03574 -0.04922 1.89679 A25 2.06572 -0.00142 0.00831 -0.00917 -0.00042 2.06530 A26 2.06058 -0.00035 0.01589 -0.01443 0.00252 2.06310 A27 1.79613 0.00183 -0.00003 -0.00045 -0.00054 1.79559 A28 2.92688 0.00364 0.02916 0.01009 0.03879 2.96567 A29 2.17110 -0.00010 -0.00130 -0.00466 -0.00599 2.16511 A30 1.90092 -0.00136 -0.00208 0.00422 0.00193 1.90286 A31 2.20835 0.00141 0.00373 -0.00183 0.00186 2.21022 A32 2.20363 0.00181 0.00212 0.00318 0.00504 2.20867 A33 1.91451 -0.00457 -0.00292 -0.00755 -0.01050 1.90402 A34 2.16470 0.00278 0.00082 0.00521 0.00578 2.17048 A35 2.16832 -0.00093 -0.00118 -0.00301 -0.00397 2.16436 A36 1.89871 0.00201 0.00296 0.00593 0.00844 1.90715 A37 2.21606 -0.00107 -0.00176 -0.00315 -0.00469 2.21137 A38 1.90084 0.00232 0.00196 0.00496 0.00676 1.90760 A39 2.16828 0.00001 -0.00022 -0.00080 -0.00094 2.16734 A40 2.21405 -0.00232 -0.00174 -0.00419 -0.00584 2.20821 D1 -0.92579 -0.00161 0.02018 -0.08050 -0.05972 -0.98551 D2 1.92428 0.00030 -0.00522 0.02481 0.01973 1.94401 D3 -2.49836 -0.00233 0.00381 -0.00180 0.00197 -2.49639 D4 1.15931 -0.00085 0.02387 -0.08007 -0.05564 1.10367 D5 -2.27381 0.00107 -0.00154 0.02524 0.02381 -2.25000 D6 -0.41326 -0.00156 0.00749 -0.00137 0.00605 -0.40722 D7 -2.97763 -0.00206 0.01440 -0.06461 -0.04913 -3.02676 D8 -0.12756 -0.00014 -0.01100 0.04070 0.03032 -0.09724 D9 1.73298 -0.00277 -0.00197 0.01409 0.01256 1.74554 D10 1.25153 -0.00194 0.00596 -0.03826 -0.03213 1.21940 D11 -1.93502 -0.00160 0.00425 -0.01587 -0.01131 -1.94633 D12 -0.84883 -0.00054 0.00839 -0.03481 -0.02622 -0.87505 D13 2.24781 -0.00019 0.00668 -0.01242 -0.00540 2.24241 D14 -3.01696 -0.00085 0.00883 -0.04255 -0.03346 -3.05042 D15 0.07968 -0.00051 0.00713 -0.02015 -0.01264 0.06704 D16 -3.08384 0.00073 0.01096 -0.01065 0.00038 -3.08345 D17 0.13248 -0.00108 0.00918 -0.04989 -0.04044 0.09204 D18 -0.23865 0.00257 -0.01679 0.09473 0.07877 -0.15988 D19 2.97766 0.00076 -0.01856 0.05549 0.03795 3.01561 D20 1.51126 -0.00238 0.00048 0.02015 0.02043 1.53170 D21 -1.55561 -0.00418 -0.00130 -0.01909 -0.02039 -1.57600 D22 0.76324 -0.00083 -0.01435 0.00426 -0.01004 0.75319 D23 -1.39966 -0.00049 -0.00530 0.00087 -0.00445 -1.40411 D24 2.67496 0.00056 -0.00784 0.00788 -0.00005 2.67492 D25 -0.08128 0.00035 -0.00469 0.03746 0.03282 -0.04846 D26 3.03975 0.00066 -0.00679 0.04161 0.03488 3.07463 D27 3.13311 -0.00129 -0.00654 -0.00085 -0.00704 3.12607 D28 -0.02905 -0.00097 -0.00865 0.00330 -0.00498 -0.03403 D29 -0.00593 -0.00063 -0.00249 -0.00861 -0.01104 -0.01696 D30 -3.12629 -0.00098 -0.00043 -0.01297 -0.01330 -3.13959 D31 3.08897 -0.00030 -0.00426 0.01446 0.01048 3.09945 D32 -0.03140 -0.00065 -0.00220 0.01010 0.00822 -0.02318 D33 2.57136 -0.00110 -0.02216 0.04667 0.02337 2.59473 D34 -1.57667 -0.00017 -0.01635 0.05221 0.03603 -1.54064 D35 0.27858 0.00306 -0.01434 0.03691 0.02353 0.30212 D36 -1.23890 -0.00146 -0.01636 0.02869 0.01228 -1.22661 D37 1.82673 -0.00215 -0.01090 -0.00197 -0.01297 1.81376 D38 0.75327 0.00179 -0.03616 0.09868 0.06241 0.81567 D39 -2.46429 0.00110 -0.03070 0.06803 0.03715 -2.42714 D40 3.06119 0.00187 -0.00584 0.07087 0.06507 3.12626 D41 -0.15636 0.00118 -0.00037 0.04022 0.03981 -0.11655 D42 1.48254 -0.00491 -0.00135 -0.02211 -0.02300 1.45953 D43 -1.64503 -0.00577 -0.00724 -0.00507 -0.01187 -1.65691 D44 -0.71777 -0.00028 0.03438 -0.07595 -0.04206 -0.75983 D45 2.43784 -0.00114 0.02849 -0.05890 -0.03093 2.40691 D46 -3.02873 0.00026 0.00820 -0.05131 -0.04299 -3.07172 D47 0.12689 -0.00059 0.00231 -0.03427 -0.03186 0.09503 D48 -3.03816 -0.00052 -0.00050 0.00018 -0.00009 -3.03825 D49 0.13088 -0.00177 -0.00173 -0.03320 -0.03470 0.09618 D50 0.02542 -0.00132 0.00490 -0.03144 -0.02660 -0.00118 D51 -3.08873 -0.00256 0.00367 -0.06483 -0.06121 3.13325 D52 -0.04756 0.00084 0.00275 0.01019 0.01304 -0.03452 D53 3.10056 0.00008 -0.00094 0.01543 0.01457 3.11513 D54 3.12073 -0.00035 0.00153 -0.02226 -0.02063 3.10010 D55 -0.01433 -0.00112 -0.00216 -0.01702 -0.01910 -0.03344 D56 -0.05621 -0.00009 -0.00328 0.01618 0.01296 -0.04324 D57 3.07864 0.00071 0.00053 0.01079 0.01142 3.09006 D58 3.09990 -0.00098 -0.00938 0.03381 0.02446 3.12436 D59 -0.04844 -0.00017 -0.00557 0.02842 0.02291 -0.02553 Item Value Threshold Converged? Maximum Force 0.044902 0.000450 NO RMS Force 0.005967 0.000300 NO Maximum Displacement 0.108426 0.001800 NO RMS Displacement 0.028273 0.001200 NO Predicted change in Energy=-7.102999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252650 -1.117885 0.114330 2 1 0 -0.982233 -0.077840 0.302164 3 1 0 -2.331627 -1.179965 0.182527 4 6 0 -0.666863 -1.531143 -1.217422 5 1 0 -0.866936 -1.017553 -2.139301 6 6 0 0.305394 -2.424481 -1.015238 7 1 0 0.939285 -2.863159 -1.766890 8 6 0 -0.535103 -2.042594 1.086577 9 1 0 -0.760699 -2.089792 2.135412 10 6 0 0.359245 -2.771294 0.429796 11 1 0 1.012425 -3.510564 0.852173 12 6 0 -3.311342 -3.107170 -1.750488 13 1 0 -2.319066 -2.652047 -1.608433 14 1 0 -3.308455 -3.770648 -2.606047 15 6 0 -3.388153 -3.715238 -0.374561 16 1 0 -2.788034 -4.541547 -0.049239 17 6 0 -4.208604 -2.987585 0.375317 18 1 0 -4.398604 -3.115490 1.424943 19 6 0 -4.350226 -2.023055 -1.696015 20 1 0 -4.621510 -1.408873 -2.533481 21 6 0 -4.832405 -1.941071 -0.465032 22 1 0 -5.555074 -1.231841 -0.107746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090917 0.000000 3 H 1.082911 1.746384 0.000000 4 C 1.512445 2.126191 2.203321 0.000000 5 H 2.288600 2.618608 2.750015 1.074087 0.000000 6 C 2.326074 2.983330 3.152355 1.335746 2.148795 7 H 3.374841 3.966260 4.163200 2.157752 2.609096 8 C 1.521587 2.162287 2.188363 2.363759 3.401046 9 H 2.295951 2.730901 2.666338 3.400351 4.408418 10 C 2.330555 3.011735 3.135963 2.303085 3.343559 11 H 3.376373 4.008087 4.130715 3.319841 4.323889 12 C 3.416579 4.337622 2.900087 3.124307 3.239258 13 H 2.541418 3.473333 2.318345 2.034475 2.249904 14 H 4.320177 5.244600 3.929627 3.731175 3.709231 15 C 3.397885 4.413283 2.802535 3.589722 4.092474 16 H 3.755745 4.827948 3.400331 3.863490 4.525208 17 C 3.507357 4.345277 2.612986 4.147526 4.622885 18 H 3.950336 4.707391 3.092287 4.839229 5.438552 19 C 3.700224 4.372637 2.883481 3.746758 3.652512 20 H 4.294739 4.801756 3.559868 4.169675 3.795435 21 C 3.718593 4.345577 2.693047 4.252748 4.402386 22 H 4.309658 4.733986 3.236906 5.021511 5.113880 6 7 8 9 10 6 C 0.000000 7 H 1.076678 0.000000 8 C 2.295627 3.315030 0.000000 9 H 3.342928 4.326200 1.073860 0.000000 10 C 1.487045 2.273833 1.327487 2.151242 0.000000 11 H 2.273036 2.698884 2.145862 2.609457 1.073111 12 C 3.753323 4.257656 4.109716 4.758262 4.282483 13 H 2.700270 3.269025 3.288926 4.094022 3.367781 14 H 4.171659 4.423914 4.930834 5.638951 4.864881 15 C 3.964695 4.625077 3.615599 3.980647 3.947279 16 H 3.870971 4.433984 3.551132 3.859260 3.642613 17 C 4.756774 5.577211 3.859210 3.973917 4.573291 18 H 5.344115 6.224510 4.023957 3.845929 4.872977 19 C 4.722224 5.356279 4.722115 5.250618 5.220924 20 H 5.254608 5.798710 5.495920 6.096562 5.953580 21 C 5.189739 5.988111 4.569967 4.833551 5.333218 22 H 6.049051 6.898598 5.223393 5.362264 6.134985 11 12 13 14 15 11 H 0.000000 12 C 5.062759 0.000000 13 H 4.229712 1.100876 0.000000 14 H 5.540481 1.082678 1.795937 0.000000 15 C 4.572948 1.506261 1.948272 2.233596 0.000000 16 H 4.039673 2.285943 2.494239 2.720733 1.071804 17 C 5.268779 2.310503 2.760109 3.211227 1.328508 18 H 5.455582 3.356422 3.706835 4.226882 2.149168 19 C 6.120782 1.502516 2.128124 2.228794 2.352724 20 H 6.900795 2.283382 2.775327 2.703213 3.391375 21 C 6.193575 2.307773 2.851267 3.202142 2.289480 22 H 7.017554 3.354071 3.839374 4.211216 3.306659 16 17 18 19 20 16 H 0.000000 17 C 2.147804 0.000000 18 H 2.607832 1.074325 0.000000 19 C 3.390445 2.289278 3.306983 0.000000 20 H 4.398493 3.335255 4.316404 1.073388 0.000000 21 C 3.333888 1.480036 2.267035 1.324590 2.146204 22 H 4.314405 2.264723 2.689738 2.144826 2.605201 21 22 21 C 0.000000 22 H 1.073737 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.119292 0.234379 1.189043 2 1 0 -1.506621 0.226189 2.208851 3 1 0 -0.067003 0.481739 1.253837 4 6 0 -1.428623 -1.100792 0.549416 5 1 0 -1.117419 -2.042829 0.960977 6 6 0 -2.340582 -0.930526 -0.411603 7 1 0 -2.795051 -1.703064 -1.008158 8 6 0 -1.911538 1.201928 0.322198 9 1 0 -1.867147 2.269148 0.432856 10 6 0 -2.612971 0.522012 -0.576652 11 1 0 -3.263120 0.936185 -1.323199 12 6 0 1.393929 -0.975087 -0.784259 13 1 0 0.356574 -1.059412 -0.425495 14 1 0 1.595909 -1.716493 -1.546960 15 6 0 1.284176 0.468085 -1.201428 16 1 0 0.710340 0.808338 -2.040298 17 6 0 1.897121 1.227319 -0.299876 18 1 0 1.913399 2.301174 -0.272566 19 6 0 2.310535 -0.911287 0.404571 20 1 0 2.668378 -1.773894 0.933740 21 6 0 2.564126 0.356277 0.693551 22 1 0 3.150475 0.719070 1.516648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5413299 0.8538744 0.8057972 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.2254351273 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.48D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005627 0.002431 0.000865 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.584323843 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0005 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 0.007598989 -0.003048784 0.004291608 2 1 -0.000265693 -0.000048893 0.001429822 3 1 0.001883477 -0.000276208 -0.000886446 4 6 0.024174571 0.009995155 0.009170964 5 1 -0.003145203 -0.002705556 -0.000530882 6 6 -0.006326581 -0.001831446 0.005020669 7 1 -0.000499024 0.001618284 0.001010761 8 6 -0.005683726 0.007036138 -0.007114016 9 1 0.001090282 0.000714389 -0.000026628 10 6 -0.000845631 0.001257522 -0.008199417 11 1 0.001058666 -0.000387260 0.000163809 12 6 0.008065824 0.002262967 0.018528572 13 1 -0.010197576 -0.003379788 -0.022433519 14 1 -0.000719082 0.000109172 0.000459414 15 6 -0.012230186 -0.005271161 -0.002475562 16 1 0.001781132 0.000076418 -0.000058442 17 6 -0.008958433 0.001095012 -0.000648969 18 1 -0.000191787 -0.000140384 0.000123140 19 6 0.005070377 -0.004318215 -0.009327596 20 1 0.000599978 0.000862644 0.000019808 21 6 -0.001561144 -0.004209272 0.011587482 22 1 -0.000699230 0.000589267 -0.000104573 ------------------------------------------------------------------- Cartesian Forces: Max 0.024174571 RMS 0.006448605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009280262 RMS 0.002486439 Search for a local minimum. Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -8.26D-03 DEPred=-7.10D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 4.0363D+00 9.9372D-01 Trust test= 1.16D+00 RLast= 3.31D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.01165 0.01229 0.01336 0.01494 Eigenvalues --- 0.01762 0.01835 0.01861 0.01878 0.02132 Eigenvalues --- 0.02225 0.02412 0.03549 0.04778 0.05076 Eigenvalues --- 0.05524 0.06213 0.07225 0.07641 0.08169 Eigenvalues --- 0.08559 0.11114 0.12063 0.14386 0.15725 Eigenvalues --- 0.15864 0.15970 0.15996 0.16004 0.16028 Eigenvalues --- 0.16074 0.16492 0.20933 0.22765 0.24315 Eigenvalues --- 0.25419 0.27706 0.29094 0.30380 0.31675 Eigenvalues --- 0.31849 0.32783 0.33061 0.34393 0.34907 Eigenvalues --- 0.34937 0.34939 0.35058 0.35081 0.35094 Eigenvalues --- 0.35191 0.35586 0.37229 0.38139 0.39771 Eigenvalues --- 0.47778 0.49955 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50046 0.51517 0.56854 0.68325 Eigenvalues --- 1.11632 RFO step: Lambda=-6.02273986D-03 EMin= 3.17103794D-04 Quartic linear search produced a step of 0.34271. Iteration 1 RMS(Cart)= 0.05200337 RMS(Int)= 0.00586043 Iteration 2 RMS(Cart)= 0.00592659 RMS(Int)= 0.00089359 Iteration 3 RMS(Cart)= 0.00007474 RMS(Int)= 0.00089333 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00089333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.26019 0.00914 0.01518 0.05516 0.06841 -1.19177 Y4 -2.89344 0.00310 0.00930 0.05793 0.06599 -2.82745 Z4 -2.30059 0.00193 0.00255 -0.00580 -0.00322 -2.30381 X8 -1.01120 0.00425 0.00511 0.04689 0.05111 -0.96009 Y8 -3.85994 0.00354 0.00011 0.00123 0.00053 -3.85942 Z8 2.05333 -0.00368 -0.00923 -0.00628 -0.01546 2.03787 X15 -6.40268 -0.00542 -0.00451 -0.04655 -0.04838 -6.45107 Y15 -7.02078 -0.00330 -0.00496 -0.06102 -0.06392 -7.08470 Z15 -0.70782 -0.00097 0.00792 0.03290 0.04108 -0.66674 X17 -7.95311 -0.00798 -0.01578 -0.05551 -0.07114 -8.02425 Y17 -5.64572 -0.00334 -0.00444 0.00186 -0.00260 -5.64832 Z17 0.70925 0.00272 -0.00125 -0.02082 -0.02240 0.68685 R1 2.06153 0.00013 0.00273 -0.00080 0.00193 2.06347 R2 2.04641 -0.00192 0.00114 -0.00611 -0.00497 2.04144 R3 2.85811 -0.00073 -0.00394 0.00112 -0.00269 2.85542 R4 2.87538 -0.00928 -0.01230 -0.00004 -0.01247 2.86292 R5 2.02973 -0.00025 0.00136 -0.00270 -0.00134 2.02839 R6 2.52419 -0.00630 -0.02457 0.00918 -0.01520 2.50899 R7 3.84460 0.00888 0.04800 0.17149 0.22289 4.06749 R8 2.03463 -0.00166 0.00698 -0.00861 -0.00163 2.03300 R9 2.81011 -0.00650 0.00494 -0.01265 -0.00791 2.80220 R10 2.02930 -0.00029 0.00375 -0.00427 -0.00052 2.02878 R11 2.50859 0.00175 -0.00936 0.00677 -0.00291 2.50567 R12 2.02789 0.00098 -0.00515 0.00653 0.00139 2.02927 R13 2.08035 -0.00526 -0.02439 -0.03253 -0.05353 2.02682 R14 2.04596 -0.00043 -0.00734 0.00381 -0.00353 2.04243 R15 2.84642 -0.00020 0.01409 -0.01071 0.00447 2.85089 R16 2.83934 -0.00333 0.00038 0.00537 0.00614 2.84548 R17 2.02542 0.00092 0.00116 0.00104 0.00220 2.02761 R18 2.03018 0.00017 0.00171 -0.00122 0.00049 2.03067 R19 2.79686 -0.00570 0.01487 -0.01830 -0.00373 2.79313 R20 2.02841 0.00033 0.00191 -0.00119 0.00072 2.02913 R21 2.50311 0.00878 -0.00391 0.01128 0.00748 2.51059 R22 2.02907 0.00083 0.00032 0.00143 0.00175 2.03082 A1 1.86585 0.00014 0.00034 -0.00241 -0.00197 1.86388 A2 1.89241 0.00066 0.00041 0.01272 0.01312 1.90553 A3 1.93101 0.00057 -0.00396 -0.00020 -0.00478 1.92623 A4 2.01052 -0.00083 0.00102 -0.01454 -0.01370 1.99682 A5 1.97663 -0.00151 0.00054 -0.00037 0.00046 1.97709 A6 1.78639 0.00110 0.00140 0.00585 0.00761 1.79401 A7 2.15670 -0.00019 -0.00216 0.00924 0.00551 2.16221 A8 1.90856 -0.00052 0.00550 -0.00960 -0.00482 1.90374 A9 1.57603 0.00211 -0.00636 0.02318 0.01818 1.59422 A10 2.19603 0.00104 0.00331 0.01244 0.01337 2.20940 A11 1.51799 0.00025 -0.01405 -0.03319 -0.04810 1.46989 A12 1.82526 -0.00391 -0.00416 -0.03909 -0.04296 1.78230 A13 2.20850 -0.00060 0.00328 -0.00534 -0.00237 2.20613 A14 1.90649 0.00045 -0.00464 0.00563 0.00134 1.90783 A15 2.16766 0.00017 0.00206 -0.00086 0.00090 2.16857 A16 2.15522 0.00105 0.00130 0.00301 0.00410 2.15932 A17 1.91259 -0.00155 -0.00418 -0.00530 -0.00959 1.90300 A18 2.21509 0.00050 0.00312 0.00285 0.00576 2.22085 A19 1.90536 0.00048 0.00352 0.00188 0.00522 1.91058 A20 2.17146 -0.00057 -0.00014 -0.00482 -0.00499 2.16647 A21 2.20620 0.00009 -0.00337 0.00332 -0.00008 2.20612 A22 1.93148 -0.00183 0.01523 -0.00055 0.01382 1.94530 A23 1.66593 0.00457 -0.00148 0.04030 0.04204 1.70797 A24 1.89679 -0.00002 -0.01687 0.02562 0.00804 1.90482 A25 2.06530 -0.00072 -0.00014 -0.01395 -0.01590 2.04940 A26 2.06310 -0.00043 0.00086 -0.02622 -0.02551 2.03759 A27 1.79559 -0.00053 -0.00019 -0.00951 -0.01060 1.78499 A28 2.96567 -0.00015 0.01329 -0.08818 -0.07210 2.89356 A29 2.16511 -0.00133 -0.00205 -0.00707 -0.00941 2.15569 A30 1.90286 0.00098 0.00066 0.00602 0.00679 1.90964 A31 2.21022 0.00026 0.00064 -0.00091 -0.00063 2.20958 A32 2.20867 0.00001 0.00173 -0.00070 0.00114 2.20981 A33 1.90402 0.00001 -0.00360 0.00196 -0.00205 1.90197 A34 2.17048 -0.00002 0.00198 -0.00118 0.00091 2.17138 A35 2.16436 -0.00012 -0.00136 -0.00387 -0.00563 2.15873 A36 1.90715 0.00027 0.00289 0.00659 0.01020 1.91734 A37 2.21137 -0.00015 -0.00161 -0.00282 -0.00478 2.20659 A38 1.90760 -0.00090 0.00232 -0.00625 -0.00386 1.90374 A39 2.16734 0.00083 -0.00032 0.00385 0.00350 2.17084 A40 2.20821 0.00007 -0.00200 0.00236 0.00032 2.20853 D1 -0.98551 -0.00074 -0.02047 -0.06360 -0.08365 -1.06916 D2 1.94401 0.00099 0.00676 -0.00470 0.00189 1.94590 D3 -2.49639 -0.00245 0.00067 -0.03883 -0.03772 -2.53411 D4 1.10367 -0.00062 -0.01907 -0.06686 -0.08563 1.01804 D5 -2.25000 0.00112 0.00816 -0.00795 -0.00009 -2.25008 D6 -0.40722 -0.00233 0.00207 -0.04209 -0.03970 -0.44691 D7 -3.02676 -0.00220 -0.01684 -0.07149 -0.08755 -3.11432 D8 -0.09724 -0.00046 0.01039 -0.01259 -0.00201 -0.09925 D9 1.74554 -0.00391 0.00430 -0.04672 -0.04162 1.70392 D10 1.21940 -0.00145 -0.01101 -0.03686 -0.04779 1.17161 D11 -1.94633 -0.00104 -0.00388 -0.01329 -0.01709 -1.96342 D12 -0.87505 -0.00100 -0.00899 -0.03338 -0.04218 -0.91722 D13 2.24241 -0.00059 -0.00185 -0.00981 -0.01148 2.23093 D14 -3.05042 0.00012 -0.01147 -0.01929 -0.03076 -3.08118 D15 0.06704 0.00053 -0.00433 0.00428 -0.00006 0.06698 D16 -3.08345 0.00026 0.00013 -0.00179 -0.00138 -3.08483 D17 0.09204 0.00004 -0.01386 0.01623 0.00252 0.09456 D18 -0.15988 0.00185 0.02700 0.05819 0.08580 -0.07408 D19 3.01561 0.00164 0.01301 0.07621 0.08970 3.10531 D20 1.53170 -0.00043 0.00700 -0.00967 -0.00390 1.52780 D21 -1.57600 -0.00065 -0.00699 0.00835 0.00001 -1.57599 D22 0.75319 -0.00077 -0.00344 -0.08574 -0.08945 0.66374 D23 -1.40411 -0.00045 -0.00152 -0.09456 -0.09513 -1.49923 D24 2.67492 -0.00111 -0.00002 -0.09318 -0.09411 2.58081 D25 -0.04846 0.00024 0.01125 -0.01412 -0.00307 -0.05153 D26 3.07463 0.00020 0.01195 0.00735 0.01930 3.09394 D27 3.12607 0.00005 -0.00241 0.00350 0.00080 3.12687 D28 -0.03403 0.00001 -0.00171 0.02497 0.02318 -0.01085 D29 -0.01696 -0.00057 -0.00378 0.00525 0.00167 -0.01529 D30 -3.13959 -0.00052 -0.00456 -0.01665 -0.02128 3.12232 D31 3.09945 -0.00014 0.00359 0.02984 0.03370 3.13315 D32 -0.02318 -0.00009 0.00282 0.00794 0.01075 -0.01242 D33 2.59473 -0.00056 0.00801 0.12347 0.12987 2.72460 D34 -1.54064 0.00032 0.01235 0.12818 0.13976 -1.40088 D35 0.30212 0.00147 0.00806 0.13814 0.14642 0.44854 D36 -1.22661 0.00072 0.00421 0.04656 0.05049 -1.17612 D37 1.81376 -0.00017 -0.00445 0.02689 0.02189 1.83565 D38 0.81567 0.00125 0.02139 0.06691 0.08840 0.90407 D39 -2.42714 0.00035 0.01273 0.04725 0.05979 -2.36734 D40 3.12626 -0.00043 0.02230 0.01033 0.03237 -3.12455 D41 -0.11655 -0.00132 0.01364 -0.00933 0.00377 -0.11278 D42 1.45953 -0.00352 -0.00788 -0.04970 -0.05977 1.39976 D43 -1.65691 -0.00364 -0.00407 -0.04564 -0.05212 -1.70903 D44 -0.75983 -0.00057 -0.01441 -0.05095 -0.06535 -0.82519 D45 2.40691 -0.00068 -0.01060 -0.04688 -0.05771 2.34921 D46 -3.07172 0.00127 -0.01473 -0.00166 -0.01539 -3.08711 D47 0.09503 0.00116 -0.01092 0.00240 -0.00774 0.08729 D48 -3.03825 0.00046 -0.00003 0.00230 0.00259 -3.03566 D49 0.09618 0.00099 -0.01189 0.01340 0.00181 0.09799 D50 -0.00118 -0.00058 -0.00912 -0.01844 -0.02775 -0.02893 D51 3.13325 -0.00004 -0.02098 -0.00735 -0.02852 3.10473 D52 -0.03452 -0.00016 0.00447 -0.01130 -0.00649 -0.04102 D53 3.11513 -0.00065 0.00499 -0.00705 -0.00223 3.11289 D54 3.10010 0.00036 -0.00707 -0.00050 -0.00724 3.09285 D55 -0.03344 -0.00013 -0.00655 0.00375 -0.00299 -0.03642 D56 -0.04324 -0.00069 0.00444 0.00482 0.00866 -0.03459 D57 3.09006 -0.00018 0.00391 0.00045 0.00430 3.09436 D58 3.12436 -0.00081 0.00838 0.00904 0.01657 3.14093 D59 -0.02553 -0.00030 0.00785 0.00466 0.01222 -0.01331 Item Value Threshold Converged? Maximum Force 0.009280 0.000450 NO RMS Force 0.002486 0.000300 NO Maximum Displacement 0.221663 0.001800 NO RMS Displacement 0.052848 0.001200 NO Predicted change in Energy=-4.453034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216983 -1.108874 0.118549 2 1 0 -0.957756 -0.070846 0.336799 3 1 0 -2.293669 -1.179399 0.171325 4 6 0 -0.630659 -1.496222 -1.219126 5 1 0 -0.886672 -1.018575 -2.145652 6 6 0 0.337089 -2.384839 -1.027787 7 1 0 0.972198 -2.810096 -1.784869 8 6 0 -0.508057 -2.042316 1.078396 9 1 0 -0.717650 -2.087054 2.130371 10 6 0 0.385659 -2.755633 0.407142 11 1 0 1.053511 -3.489611 0.817500 12 6 0 -3.298173 -3.188317 -1.748588 13 1 0 -2.321443 -2.755751 -1.652440 14 1 0 -3.341507 -3.887946 -2.571261 15 6 0 -3.413757 -3.749063 -0.352822 16 1 0 -2.807711 -4.554970 0.013895 17 6 0 -4.246250 -2.988960 0.363464 18 1 0 -4.456782 -3.082507 1.413064 19 6 0 -4.327832 -2.089667 -1.738417 20 1 0 -4.566163 -1.488850 -2.595851 21 6 0 -4.843627 -1.965890 -0.520355 22 1 0 -5.569190 -1.239173 -0.203580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091940 0.000000 3 H 1.080283 1.743828 0.000000 4 C 1.511023 2.135320 2.190738 0.000000 5 H 2.289950 2.658159 2.715491 1.073378 0.000000 6 C 2.314588 2.982161 3.132386 1.327701 2.147998 7 H 3.362986 3.966067 4.141468 2.148368 2.606744 8 C 1.514991 2.153808 2.180783 2.364711 3.403804 9 H 2.292072 2.709177 2.673112 3.402320 4.410736 10 C 2.315937 3.002964 3.117519 2.294291 3.339605 11 H 3.363270 3.995526 4.118038 3.310269 4.318635 12 C 3.484485 4.420975 2.954800 3.202990 3.268146 13 H 2.658654 3.609076 2.410762 2.152423 2.306427 14 H 4.412700 5.358109 3.994492 3.859703 3.800085 15 C 3.466786 4.476248 2.851753 3.683939 4.129886 16 H 3.796965 4.861478 3.418113 3.951688 4.567288 17 C 3.573676 4.396623 2.669082 4.219639 4.633016 18 H 4.008403 4.740425 3.137322 4.907539 5.447014 19 C 3.753353 4.442924 2.934880 3.780334 3.626935 20 H 4.327743 4.861252 3.594058 4.169366 3.736641 21 C 3.780902 4.407482 2.756678 4.296273 4.381380 22 H 4.366057 4.787726 3.297448 5.048415 5.074079 6 7 8 9 10 6 C 0.000000 7 H 1.075816 0.000000 8 C 2.295125 3.313446 0.000000 9 H 3.342919 4.325214 1.073583 0.000000 10 C 1.482858 2.269781 1.325945 2.152628 0.000000 11 H 2.266906 2.690850 2.145047 2.613008 1.073845 12 C 3.792132 4.287241 4.133994 4.787295 4.290106 13 H 2.756005 3.296750 3.354821 4.162807 3.401512 14 H 4.263063 4.515332 4.975418 5.677427 4.903548 15 C 4.047905 4.708399 3.661211 4.024613 4.000002 16 H 3.960346 4.535179 3.568614 3.865027 3.686444 17 C 4.827788 5.646195 3.921906 4.048013 4.637988 18 H 5.424546 6.306727 4.097125 3.935297 4.956608 19 C 4.727960 5.348971 4.746300 5.291591 5.221488 20 H 5.225275 5.751246 5.502240 6.124220 5.928174 21 C 5.222339 6.011281 4.621582 4.905579 5.369300 22 H 6.072561 6.910719 5.282383 5.450107 6.175181 11 12 13 14 15 11 H 0.000000 12 C 5.060903 0.000000 13 H 4.246113 1.072548 0.000000 14 H 5.564041 1.080810 1.779502 0.000000 15 C 4.625306 1.508628 1.966933 2.223955 0.000000 16 H 4.085316 2.283558 2.500064 2.722662 1.072967 17 C 5.342684 2.323651 2.796987 3.199897 1.335614 18 H 5.557316 3.368918 3.750167 4.215141 2.156513 19 C 6.119755 1.505765 2.115810 2.213656 2.347126 20 H 6.872754 2.283383 2.744782 2.693706 3.386411 21 C 6.236010 2.321919 2.875223 3.186986 2.291790 22 H 7.068752 3.368045 3.866143 4.193386 3.311754 16 17 18 19 20 16 H 0.000000 17 C 2.154989 0.000000 18 H 2.616343 1.074586 0.000000 19 C 3.385126 2.287638 3.306689 0.000000 20 H 4.393634 3.333200 4.315450 1.073767 0.000000 21 C 3.336721 1.478062 2.265963 1.328549 2.147612 22 H 4.320598 2.265715 2.692373 2.149427 2.606024 21 22 21 C 0.000000 22 H 1.074666 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.170191 0.251331 1.186280 2 1 0 -1.570853 0.279534 2.201665 3 1 0 -0.117352 0.481885 1.259686 4 6 0 -1.473185 -1.094750 0.570286 5 1 0 -1.113006 -2.026900 0.962088 6 6 0 -2.360532 -0.936026 -0.404502 7 1 0 -2.807374 -1.716832 -0.994462 8 6 0 -1.931767 1.208345 0.292230 9 1 0 -1.903071 2.276042 0.400768 10 6 0 -2.616389 0.510920 -0.603885 11 1 0 -3.264020 0.909374 -1.362141 12 6 0 1.408591 -0.957886 -0.821036 13 1 0 0.389913 -1.077516 -0.507438 14 1 0 1.666378 -1.658060 -1.602990 15 6 0 1.340232 0.502992 -1.191335 16 1 0 0.768220 0.878498 -2.017807 17 6 0 1.952211 1.228317 -0.251520 18 1 0 1.987369 2.300633 -0.191209 19 6 0 2.299758 -0.939093 0.392552 20 1 0 2.617760 -1.823609 0.911671 21 6 0 2.582008 0.315642 0.725745 22 1 0 3.161618 0.638202 1.571270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5213181 0.8362224 0.7908695 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 481.1524494883 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.50D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004698 0.004479 0.002274 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.589982308 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0004 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 0.003539598 0.000088264 0.002815981 2 1 -0.000383684 -0.000464139 0.000320006 3 1 -0.000977499 -0.000375657 -0.000398394 4 6 0.012565686 0.011734062 0.008286849 5 1 -0.000689780 -0.000273492 -0.000023500 6 6 -0.000788218 -0.007250558 0.002616837 7 1 -0.000416092 0.000283895 0.000692489 8 6 -0.003872330 0.006904322 -0.006717420 9 1 0.000581470 0.000029912 -0.000164008 10 6 0.004549802 -0.000496275 -0.004492740 11 1 0.000405263 -0.000520846 0.000108432 12 6 -0.012595634 -0.001800843 0.020036267 13 1 0.008200972 0.003234547 -0.018434833 14 1 0.000532750 -0.001032808 -0.001111227 15 6 -0.011974872 0.000667835 0.003619115 16 1 0.000029047 -0.000233736 0.000112179 17 6 -0.002363375 -0.005382422 -0.005761444 18 1 -0.000080166 -0.000501438 -0.000198772 19 6 0.002831493 -0.001410891 -0.005776942 20 1 -0.000087861 0.000390388 -0.000069771 21 6 0.001119326 -0.003569518 0.004973709 22 1 -0.000125893 -0.000020603 -0.000432814 ------------------------------------------------------------------- Cartesian Forces: Max 0.020036267 RMS 0.005349216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011588556 RMS 0.002289949 Search for a local minimum. Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -5.66D-03 DEPred=-4.45D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 4.0363D+00 1.5255D+00 Trust test= 1.27D+00 RLast= 5.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00983 0.01181 0.01289 0.01428 Eigenvalues --- 0.01681 0.01794 0.01837 0.01877 0.02135 Eigenvalues --- 0.02221 0.02246 0.03647 0.04623 0.05097 Eigenvalues --- 0.05623 0.06188 0.06933 0.07176 0.08154 Eigenvalues --- 0.08732 0.11018 0.12242 0.14185 0.15751 Eigenvalues --- 0.15821 0.15953 0.15992 0.16006 0.16034 Eigenvalues --- 0.16068 0.16578 0.20915 0.23049 0.24256 Eigenvalues --- 0.26318 0.27915 0.29122 0.30383 0.31658 Eigenvalues --- 0.31830 0.32179 0.33473 0.34643 0.34842 Eigenvalues --- 0.34937 0.34958 0.35047 0.35072 0.35109 Eigenvalues --- 0.35214 0.35627 0.37240 0.38758 0.40925 Eigenvalues --- 0.47994 0.49032 0.49960 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50435 0.57043 0.73934 Eigenvalues --- 1.17120 RFO step: Lambda=-6.99277462D-03 EMin= 6.33819807D-04 Quartic linear search produced a step of 1.21588. Iteration 1 RMS(Cart)= 0.07291846 RMS(Int)= 0.04033728 Iteration 2 RMS(Cart)= 0.07037865 RMS(Int)= 0.00599822 Iteration 3 RMS(Cart)= 0.00392889 RMS(Int)= 0.00574389 Iteration 4 RMS(Cart)= 0.00004126 RMS(Int)= 0.00574388 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00574388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.19177 0.00855 0.08318 0.05111 0.12584 -1.06593 Y4 -2.82745 0.00346 0.08024 0.05219 0.12434 -2.70311 Z4 -2.30381 0.00193 -0.00392 0.00337 -0.00162 -2.30544 X8 -0.96009 0.00369 0.06214 0.04228 0.09808 -0.86201 Y8 -3.85942 0.00328 0.00064 0.00445 -0.00097 -3.86038 Z8 2.03787 -0.00345 -0.01880 -0.01277 -0.03247 2.00541 X15 -6.45107 -0.01159 -0.05883 -0.05704 -0.09494 -6.54601 Y15 -7.08470 0.00037 -0.07772 -0.05271 -0.10990 -7.19461 Z15 -0.66674 0.00397 0.04995 0.03231 0.08531 -0.58142 X17 -8.02425 -0.00065 -0.08650 -0.03636 -0.12898 -8.15323 Y17 -5.64832 -0.00711 -0.00316 -0.00393 -0.01347 -5.66178 Z17 0.68685 -0.00246 -0.02723 -0.02291 -0.05122 0.63562 R1 2.06347 -0.00047 0.00235 -0.00156 0.00079 2.06426 R2 2.04144 0.00098 -0.00604 0.00471 -0.00133 2.04011 R3 2.85542 -0.00074 -0.00327 -0.00197 -0.00461 2.85081 R4 2.86292 -0.00449 -0.01516 -0.00300 -0.01839 2.84453 R5 2.02839 0.00006 -0.00163 0.00049 -0.00114 2.02725 R6 2.50899 0.00325 -0.01848 0.01735 -0.00044 2.50855 R7 4.06749 0.00442 0.27100 0.13636 0.42770 4.49519 R8 2.03300 -0.00085 -0.00198 0.00087 -0.00111 2.03189 R9 2.80220 -0.00411 -0.00962 -0.00780 -0.01808 2.78412 R10 2.02878 -0.00028 -0.00064 -0.00038 -0.00101 2.02776 R11 2.50567 0.00445 -0.00354 0.00887 0.00420 2.50987 R12 2.02927 0.00065 0.00169 -0.00003 0.00166 2.03093 R13 2.02682 0.01078 -0.06509 0.05471 0.00860 2.03542 R14 2.04243 0.00149 -0.00429 0.00592 0.00163 2.04406 R15 2.85089 -0.00081 0.00544 0.00131 0.01164 2.86253 R16 2.84548 -0.00425 0.00747 -0.00696 0.00180 2.84728 R17 2.02761 0.00023 0.00267 0.00062 0.00329 2.03091 R18 2.03067 -0.00013 0.00060 0.00015 0.00075 2.03142 R19 2.79313 -0.00300 -0.00454 0.00022 -0.00582 2.78731 R20 2.02913 0.00029 0.00087 0.00109 0.00196 2.03109 R21 2.51059 0.00145 0.00910 0.00030 0.00901 2.51960 R22 2.03082 -0.00006 0.00213 -0.00168 0.00045 2.03128 A1 1.86388 -0.00010 -0.00239 0.00075 -0.00129 1.86259 A2 1.90553 0.00051 0.01595 0.00239 0.01784 1.92336 A3 1.92623 0.00074 -0.00581 -0.00444 -0.01286 1.91337 A4 1.99682 -0.00007 -0.01666 -0.00312 -0.01995 1.97687 A5 1.97709 -0.00025 0.00056 0.00485 0.00693 1.98402 A6 1.79401 -0.00076 0.00926 -0.00069 0.00986 1.80386 A7 2.16221 -0.00079 0.00671 -0.00030 0.00225 2.16446 A8 1.90374 0.00078 -0.00586 0.00181 -0.00708 1.89665 A9 1.59422 0.00042 0.02211 0.00602 0.03767 1.63188 A10 2.20940 0.00017 0.01625 0.00534 0.01224 2.22165 A11 1.46989 0.00130 -0.05848 -0.01447 -0.07963 1.39027 A12 1.78230 -0.00330 -0.05224 -0.04180 -0.09192 1.69037 A13 2.20613 0.00041 -0.00288 0.00090 -0.00282 2.20331 A14 1.90783 -0.00049 0.00163 0.00069 0.00351 1.91134 A15 2.16857 0.00011 0.00110 -0.00035 -0.00005 2.16852 A16 2.15932 -0.00047 0.00498 0.00002 0.00443 2.16375 A17 1.90300 0.00167 -0.01166 0.00491 -0.00722 1.89577 A18 2.22085 -0.00120 0.00700 -0.00500 0.00140 2.22225 A19 1.91058 -0.00112 0.00635 -0.00170 0.00409 1.91467 A20 2.16647 0.00042 -0.00606 0.00131 -0.00463 2.16185 A21 2.20612 0.00071 -0.00009 0.00052 0.00055 2.20667 A22 1.94530 -0.00216 0.01681 -0.01872 -0.00364 1.94166 A23 1.70797 0.00251 0.05111 0.04428 0.11361 1.82158 A24 1.90482 0.00091 0.00977 0.00573 0.00460 1.90943 A25 2.04940 -0.00048 -0.01933 -0.01177 -0.04102 2.00839 A26 2.03759 -0.00065 -0.03101 -0.01851 -0.04942 1.98817 A27 1.78499 0.00062 -0.01289 0.01138 -0.00380 1.78119 A28 2.89356 -0.00291 -0.08767 -0.11050 -0.17531 2.71826 A29 2.15569 -0.00046 -0.01145 0.00692 -0.00399 2.15170 A30 1.90964 0.00105 0.00825 -0.00560 0.00124 1.91088 A31 2.20958 -0.00053 -0.00077 0.00200 0.00086 2.21044 A32 2.20981 -0.00129 0.00139 -0.00518 -0.00373 2.20608 A33 1.90197 0.00191 -0.00250 0.00341 0.00075 1.90272 A34 2.17138 -0.00062 0.00110 0.00183 0.00300 2.17439 A35 2.15873 0.00198 -0.00685 0.00906 0.00075 2.15948 A36 1.91734 -0.00358 0.01240 -0.01162 0.00345 1.92079 A37 2.20659 0.00161 -0.00581 0.00319 -0.00391 2.20268 A38 1.90374 -0.00002 -0.00469 0.00538 0.00082 1.90456 A39 2.17084 0.00042 0.00425 0.00204 0.00621 2.17705 A40 2.20853 -0.00039 0.00039 -0.00725 -0.00695 2.20158 D1 -1.06916 -0.00015 -0.10171 -0.02140 -0.12154 -1.19070 D2 1.94590 0.00123 0.00230 0.03406 0.03429 1.98020 D3 -2.53411 -0.00204 -0.04586 -0.00803 -0.05073 -2.58484 D4 1.01804 0.00004 -0.10412 -0.02077 -0.12371 0.89433 D5 -2.25008 0.00142 -0.00011 0.03470 0.03212 -2.21796 D6 -0.44691 -0.00185 -0.04827 -0.00739 -0.05290 -0.49981 D7 -3.11432 -0.00083 -0.10645 -0.01701 -0.11980 3.04907 D8 -0.09925 0.00055 -0.00244 0.03845 0.03604 -0.06322 D9 1.70392 -0.00272 -0.05061 -0.00364 -0.04898 1.65493 D10 1.17161 -0.00045 -0.05810 -0.01333 -0.07105 1.10056 D11 -1.96342 -0.00030 -0.02078 -0.00332 -0.02415 -1.98758 D12 -0.91722 -0.00068 -0.05128 -0.01442 -0.06494 -0.98217 D13 2.23093 -0.00052 -0.01396 -0.00442 -0.01805 2.21288 D14 -3.08118 0.00006 -0.03740 -0.01288 -0.05102 -3.13219 D15 0.06698 0.00022 -0.00008 -0.00287 -0.00412 0.06286 D16 -3.08483 -0.00045 -0.00168 -0.02136 -0.02035 -3.10518 D17 0.09456 -0.00098 0.00307 -0.05682 -0.05278 0.04179 D18 -0.07408 0.00089 0.10432 0.03547 0.14103 0.06695 D19 3.10531 0.00036 0.10907 0.00001 0.10860 -3.06927 D20 1.52780 0.00011 -0.00474 -0.01293 -0.02629 1.50151 D21 -1.57599 -0.00042 0.00001 -0.04840 -0.05872 -1.63471 D22 0.66374 -0.00104 -0.10876 -0.12937 -0.23946 0.42428 D23 -1.49923 -0.00016 -0.11566 -0.12901 -0.23991 -1.73914 D24 2.58081 -0.00048 -0.11442 -0.13037 -0.24903 2.33178 D25 -0.05153 0.00120 -0.00374 0.05646 0.05108 -0.00045 D26 3.09394 0.00036 0.02347 0.02284 0.04655 3.14049 D27 3.12687 0.00068 0.00098 0.02189 0.01951 -3.13680 D28 -0.01085 -0.00016 0.02818 -0.01173 0.01499 0.00414 D29 -0.01529 -0.00079 0.00203 -0.02958 -0.02588 -0.04117 D30 3.12232 0.00008 -0.02587 0.00500 -0.02122 3.10109 D31 3.13315 -0.00063 0.04098 -0.01915 0.02302 -3.12701 D32 -0.01242 0.00024 0.01307 0.01543 0.02767 0.01525 D33 2.72460 0.00048 0.15790 0.14871 0.29570 3.02030 D34 -1.40088 0.00042 0.16993 0.15207 0.31404 -1.08684 D35 0.44854 0.00232 0.17803 0.18355 0.35987 0.80841 D36 -1.17612 0.00107 0.06139 0.01866 0.07572 -1.10040 D37 1.83565 0.00149 0.02662 0.04460 0.06186 1.89752 D38 0.90407 -0.00007 0.10748 0.02042 0.12834 1.03241 D39 -2.36734 0.00034 0.07270 0.04635 0.11448 -2.25286 D40 -3.12455 -0.00075 0.03936 -0.00281 0.03598 -3.08857 D41 -0.11278 -0.00033 0.00458 0.02313 0.02213 -0.09065 D42 1.39976 -0.00259 -0.07267 -0.05339 -0.13702 1.26275 D43 -1.70903 -0.00307 -0.06337 -0.07337 -0.14778 -1.85681 D44 -0.82519 0.00014 -0.07946 -0.01728 -0.09729 -0.92248 D45 2.34921 -0.00035 -0.07016 -0.03726 -0.10806 2.24115 D46 -3.08711 0.00070 -0.01871 0.00171 -0.01110 -3.09820 D47 0.08729 0.00022 -0.00941 -0.01827 -0.02187 0.06542 D48 -3.03566 -0.00034 0.00315 -0.02782 -0.02199 -3.05765 D49 0.09799 -0.00008 0.00220 -0.02072 -0.01474 0.08325 D50 -0.02893 0.00011 -0.03374 -0.00045 -0.03688 -0.06580 D51 3.10473 0.00036 -0.03468 0.00665 -0.02964 3.07509 D52 -0.04102 0.00034 -0.00789 0.00827 0.00038 -0.04064 D53 3.11289 -0.00036 -0.00272 -0.00621 -0.01112 3.10178 D54 3.09285 0.00058 -0.00881 0.01513 0.00742 3.10028 D55 -0.03642 -0.00011 -0.00363 0.00066 -0.00408 -0.04050 D56 -0.03459 -0.00053 0.01053 0.00738 0.01415 -0.02044 D57 3.09436 0.00019 0.00523 0.02234 0.02597 3.12032 D58 3.14093 -0.00103 0.02015 -0.01340 0.00294 -3.13932 D59 -0.01331 -0.00031 0.01485 0.00155 0.01475 0.00144 Item Value Threshold Converged? Maximum Force 0.011589 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.426725 0.001800 NO RMS Displacement 0.099649 0.001200 NO Predicted change in Energy=-6.518987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159993 -1.097129 0.125229 2 1 0 -0.922568 -0.066375 0.398033 3 1 0 -2.235767 -1.184642 0.148577 4 6 0 -0.564067 -1.430426 -1.219985 5 1 0 -0.894452 -1.000791 -2.145785 6 6 0 0.381629 -2.346476 -1.050639 7 1 0 1.008651 -2.762296 -1.818787 8 6 0 -0.456154 -2.042827 1.061216 9 1 0 -0.641813 -2.090486 2.117004 10 6 0 0.448252 -2.727993 0.370836 11 1 0 1.134861 -3.455243 0.764167 12 6 0 -3.312618 -3.344435 -1.742072 13 1 0 -2.317648 -2.934372 -1.787042 14 1 0 -3.453698 -4.113759 -2.489231 15 6 0 -3.463999 -3.807221 -0.307676 16 1 0 -2.857583 -4.578935 0.130176 17 6 0 -4.314502 -2.996087 0.336358 18 1 0 -4.561718 -3.031517 1.381926 19 6 0 -4.318996 -2.225787 -1.819671 20 1 0 -4.526224 -1.670580 -2.716338 21 6 0 -4.872803 -2.025245 -0.623504 22 1 0 -5.608376 -1.279423 -0.382462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092358 0.000000 3 H 1.079580 1.742767 0.000000 4 C 1.508581 2.146425 2.174385 0.000000 5 H 2.288515 2.710154 2.664024 1.072774 0.000000 6 C 2.306541 2.999740 3.104631 1.327467 2.153740 7 H 3.354847 3.988971 4.109229 2.146133 2.613738 8 C 1.505259 2.136285 2.176330 2.364437 3.400412 9 H 2.285265 2.670339 2.689972 3.402532 4.407111 10 C 2.303583 2.994010 3.104077 2.288927 3.334586 11 H 3.351909 3.981393 4.110439 3.305012 4.313961 12 C 3.629186 4.586727 3.065757 3.389769 3.391634 13 H 2.893511 3.866032 2.610533 2.378750 2.427534 14 H 4.603971 5.578909 4.125666 4.142612 4.044536 15 C 3.583358 4.577207 2.931663 3.858895 4.225786 16 H 3.873605 4.917238 3.450829 4.122652 4.673008 17 C 3.688027 4.482435 2.763645 4.351926 4.673220 18 H 4.110094 4.796198 3.215921 5.031366 5.478817 19 C 3.877603 4.595323 3.049234 3.884805 3.651640 20 H 4.442394 5.025845 3.700009 4.242102 3.736832 21 C 3.899610 4.526043 2.873445 4.390308 4.381110 22 H 4.480970 4.902801 3.415477 5.115594 5.040638 6 7 8 9 10 6 C 0.000000 7 H 1.075228 0.000000 8 C 2.292164 3.310243 0.000000 9 H 3.338701 4.320395 1.073046 0.000000 10 C 1.473291 2.260459 1.328167 2.154938 0.000000 11 H 2.256156 2.677266 2.148135 2.617116 1.074724 12 C 3.888632 4.360979 4.208562 4.857783 4.357583 13 H 2.859021 3.330898 3.517468 4.331528 3.514148 14 H 4.461229 4.710468 5.087210 5.763482 5.032450 15 C 4.180266 4.835279 3.746210 4.097681 4.114709 16 H 4.107394 4.695360 3.614629 3.879368 3.796373 17 C 4.939574 5.747631 4.039922 4.180844 4.770418 18 H 5.551876 6.430090 4.235093 4.097747 5.119983 19 C 4.764646 5.354593 4.822295 5.388635 5.270407 20 H 5.226701 5.712467 5.565424 6.214995 5.949301 21 C 5.281542 6.046772 4.727090 5.041420 5.458589 22 H 6.120884 6.931594 5.404848 5.618888 6.272844 11 12 13 14 15 11 H 0.000000 12 C 5.106229 0.000000 13 H 4.324325 1.077098 0.000000 14 H 5.663313 1.081670 1.781750 0.000000 15 C 4.735214 1.514786 2.065069 2.203009 0.000000 16 H 4.195740 2.288310 2.582991 2.726359 1.074709 17 C 5.485380 2.333449 2.915486 3.158184 1.340177 18 H 5.745622 3.378984 3.884282 4.169510 2.159042 19 C 6.158923 1.506716 2.123336 2.182084 2.349060 20 H 6.880902 2.285568 2.708979 2.677875 3.390458 21 C 6.329498 2.329298 2.951127 3.139536 2.293450 22 H 7.177757 3.373917 3.942156 4.136977 3.315677 16 17 18 19 20 16 H 0.000000 17 C 2.161142 0.000000 18 H 2.620202 1.074981 0.000000 19 C 3.387468 2.289506 3.310338 0.000000 20 H 4.398356 3.334778 4.318469 1.074807 0.000000 21 C 3.339234 1.474981 2.265195 1.333316 2.150781 22 H 4.326251 2.266660 2.697850 2.150273 2.602121 21 22 21 C 0.000000 22 H 1.074905 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.263792 0.284565 1.180950 2 1 0 -1.684641 0.383494 2.184117 3 1 0 -0.206967 0.487956 1.266072 4 6 0 -1.564099 -1.084383 0.622724 5 1 0 -1.139399 -1.993553 1.002046 6 6 0 -2.389756 -0.951185 -0.408157 7 1 0 -2.809796 -1.749417 -0.993399 8 6 0 -1.983427 1.210407 0.237156 9 1 0 -1.980209 2.279659 0.327263 10 6 0 -2.650458 0.478844 -0.648233 11 1 0 -3.288577 0.848231 -1.430146 12 6 0 1.470047 -0.919859 -0.879750 13 1 0 0.451429 -1.172645 -0.637557 14 1 0 1.843841 -1.531697 -1.689653 15 6 0 1.430816 0.567472 -1.164152 16 1 0 0.869223 0.998735 -1.972623 17 6 0 2.036063 1.229168 -0.168206 18 1 0 2.099402 2.296554 -0.057477 19 6 0 2.310992 -0.979367 0.369034 20 1 0 2.593262 -1.895342 0.855370 21 6 0 2.614512 0.253833 0.775025 22 1 0 3.187050 0.511058 1.647639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4874072 0.7985386 0.7588692 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 476.5144827798 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.51D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.006910 0.007723 0.001442 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.597835865 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0005 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 -0.000250819 0.005304156 0.000813905 2 1 -0.000792324 -0.000083753 -0.000756792 3 1 -0.002731544 -0.000825240 0.000071333 4 6 0.001692100 0.001472162 0.007998995 5 1 0.002615360 0.003000273 0.000120529 6 6 0.003160309 -0.001701457 -0.002954704 7 1 -0.000790609 -0.001000047 0.000209325 8 6 0.002218101 0.004069917 -0.006387943 9 1 0.000051636 -0.000406610 0.000011019 10 6 0.003568861 -0.003628860 0.002163504 11 1 -0.000224513 -0.000304005 0.000216235 12 6 -0.012776746 0.001518880 0.017362456 13 1 0.005871362 -0.002050277 -0.010853493 14 1 0.002271011 -0.001907013 -0.002136066 15 6 -0.006036870 0.009999048 0.003876023 16 1 -0.002161568 -0.000413968 -0.000370475 17 6 0.003249309 -0.011349539 -0.007310814 18 1 -0.000173076 -0.000368105 -0.000520147 19 6 -0.001395793 0.001097890 0.001442829 20 1 -0.000082083 -0.000412885 0.000317022 21 6 0.002342220 -0.001886644 -0.003605638 22 1 0.000375675 -0.000123924 0.000292897 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362456 RMS 0.004358767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011122202 RMS 0.002345883 Search for a local minimum. Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -7.85D-03 DEPred=-6.52D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 4.0363D+00 3.0809D+00 Trust test= 1.20D+00 RLast= 1.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00698 0.01189 0.01293 0.01417 Eigenvalues --- 0.01635 0.01801 0.01837 0.01884 0.02159 Eigenvalues --- 0.02235 0.02278 0.03791 0.04401 0.05049 Eigenvalues --- 0.05408 0.06162 0.06495 0.07270 0.08245 Eigenvalues --- 0.08976 0.10975 0.12633 0.15225 0.15745 Eigenvalues --- 0.15835 0.15936 0.16001 0.16008 0.16035 Eigenvalues --- 0.16143 0.16622 0.20805 0.23054 0.24122 Eigenvalues --- 0.26547 0.27096 0.29277 0.30480 0.31746 Eigenvalues --- 0.31913 0.32615 0.33734 0.34640 0.34855 Eigenvalues --- 0.34938 0.34957 0.35046 0.35077 0.35107 Eigenvalues --- 0.35226 0.36212 0.36934 0.39122 0.41418 Eigenvalues --- 0.46537 0.48917 0.49920 0.49999 0.50000 Eigenvalues --- 0.50000 0.50000 0.50689 0.57499 0.71964 Eigenvalues --- 1.17608 RFO step: Lambda=-2.95833160D-03 EMin= 1.85812073D-03 Quartic linear search produced a step of 0.59045. Iteration 1 RMS(Cart)= 0.05995408 RMS(Int)= 0.01697518 Iteration 2 RMS(Cart)= 0.03168811 RMS(Int)= 0.00484807 Iteration 3 RMS(Cart)= 0.00079811 RMS(Int)= 0.00483571 Iteration 4 RMS(Cart)= 0.00000939 RMS(Int)= 0.00483571 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00483571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -1.06593 0.00405 0.07430 0.03228 0.10137 -0.96457 Y4 -2.70311 0.00091 0.07341 0.02235 0.08778 -2.61533 Z4 -2.30544 0.00205 -0.00096 0.00958 0.00776 -2.29768 X8 -0.86201 0.00227 0.05791 0.01971 0.07324 -0.78876 Y8 -3.86038 0.00228 -0.00057 0.00525 0.00050 -3.85989 Z8 2.00541 -0.00258 -0.01917 -0.01771 -0.03797 1.96744 X15 -6.54601 -0.01112 -0.05606 -0.03222 -0.06926 -6.61527 Y15 -7.19461 0.00625 -0.06489 -0.01066 -0.05373 -7.24833 Z15 -0.58142 0.00561 0.05037 0.01553 0.06734 -0.51408 X17 -8.15323 0.00480 -0.07615 -0.01977 -0.10534 -8.25857 Y17 -5.66178 -0.00944 -0.00795 -0.01694 -0.03455 -5.69633 Z17 0.63562 -0.00508 -0.03024 -0.00739 -0.03713 0.59849 R1 2.06426 -0.00044 0.00047 0.00006 0.00052 2.06478 R2 2.04011 0.00279 -0.00078 0.00730 0.00651 2.04662 R3 2.85081 -0.00060 -0.00272 -0.00294 -0.00525 2.84556 R4 2.84453 0.00108 -0.01086 0.00380 -0.00725 2.83727 R5 2.02725 0.00029 -0.00067 0.00160 0.00093 2.02818 R6 2.50855 0.00438 -0.00026 0.00420 0.00425 2.51280 R7 4.49519 0.00381 0.25253 0.10709 0.37487 4.87005 R8 2.03189 -0.00022 -0.00066 0.00040 -0.00026 2.03163 R9 2.78412 0.00079 -0.01068 0.00580 -0.00497 2.77914 R10 2.02776 0.00002 -0.00060 0.00097 0.00037 2.02813 R11 2.50987 0.00242 0.00248 0.00313 0.00524 2.51512 R12 2.03093 0.00014 0.00098 -0.00070 0.00028 2.03122 R13 2.03542 0.00807 0.00508 0.00833 0.02620 2.06162 R14 2.04406 0.00254 0.00096 0.00803 0.00899 2.05305 R15 2.86253 -0.00374 0.00687 -0.00865 0.00213 2.86466 R16 2.84728 -0.00261 0.00106 -0.00185 -0.00027 2.84701 R17 2.03091 -0.00107 0.00194 -0.00290 -0.00096 2.02995 R18 2.03142 -0.00045 0.00044 -0.00036 0.00008 2.03150 R19 2.78731 -0.00029 -0.00344 0.00111 -0.00374 2.78357 R20 2.03109 -0.00046 0.00116 -0.00165 -0.00049 2.03060 R21 2.51960 -0.00618 0.00532 -0.00767 -0.00368 2.51592 R22 2.03128 -0.00028 0.00027 -0.00015 0.00012 2.03140 A1 1.86259 -0.00046 -0.00076 0.00224 0.00169 1.86428 A2 1.92336 0.00044 0.01053 0.00459 0.01483 1.93820 A3 1.91337 0.00143 -0.00759 0.01054 0.00140 1.91477 A4 1.97687 0.00091 -0.01178 -0.00121 -0.01301 1.96386 A5 1.98402 0.00075 0.00409 -0.00250 0.00257 1.98659 A6 1.80386 -0.00299 0.00582 -0.01311 -0.00672 1.79714 A7 2.16446 -0.00131 0.00133 -0.00815 -0.00880 2.15566 A8 1.89665 0.00258 -0.00418 0.01217 0.00649 1.90315 A9 1.63188 0.00022 0.02224 0.01594 0.04504 1.67692 A10 2.22165 -0.00125 0.00723 -0.00358 -0.00260 2.21905 A11 1.39027 0.00172 -0.04701 0.02134 -0.03026 1.36000 A12 1.69037 -0.00195 -0.05428 -0.02720 -0.07991 1.61046 A13 2.20331 0.00086 -0.00167 0.00452 0.00243 2.20574 A14 1.91134 -0.00099 0.00207 -0.00390 -0.00147 1.90987 A15 2.16852 0.00013 -0.00003 -0.00080 -0.00116 2.16736 A16 2.16375 -0.00157 0.00262 -0.00385 -0.00132 2.16243 A17 1.89577 0.00381 -0.00427 0.01482 0.01012 1.90589 A18 2.22225 -0.00222 0.00083 -0.00950 -0.00877 2.21348 A19 1.91467 -0.00239 0.00241 -0.00911 -0.00693 1.90774 A20 2.16185 0.00144 -0.00273 0.00794 0.00529 2.16713 A21 2.20667 0.00095 0.00032 0.00118 0.00157 2.20824 A22 1.94166 -0.00313 -0.00215 -0.02507 -0.02539 1.91627 A23 1.82158 0.00147 0.06708 0.02597 0.10557 1.92715 A24 1.90943 0.00172 0.00272 0.01518 0.00404 1.91346 A25 2.00839 0.00012 -0.02422 -0.01472 -0.04665 1.96174 A26 1.98817 0.00022 -0.02918 -0.00054 -0.02972 1.95845 A27 1.78119 0.00007 -0.00224 0.00484 0.00198 1.78317 A28 2.71826 -0.00259 -0.10351 -0.06766 -0.15506 2.56320 A29 2.15170 -0.00027 -0.00236 0.00634 0.00501 2.15671 A30 1.91088 0.00181 0.00073 -0.00225 -0.00461 1.90627 A31 2.21044 -0.00130 0.00051 0.00388 0.00469 2.21514 A32 2.20608 -0.00161 -0.00220 -0.00215 -0.00513 2.20096 A33 1.90272 0.00298 0.00044 0.00707 0.00886 1.91158 A34 2.17439 -0.00137 0.00177 -0.00491 -0.00391 2.17048 A35 2.15948 0.00206 0.00044 0.00258 0.00221 2.16168 A36 1.92079 -0.00418 0.00204 -0.00491 -0.00138 1.91941 A37 2.20268 0.00213 -0.00231 0.00239 -0.00068 2.20200 A38 1.90456 -0.00061 0.00048 -0.00290 -0.00265 1.90191 A39 2.17705 -0.00001 0.00366 -0.00131 0.00243 2.17947 A40 2.20158 0.00062 -0.00410 0.00421 0.00020 2.20178 D1 -1.19070 0.00115 -0.07177 0.02322 -0.04768 -1.23838 D2 1.98020 0.00055 0.02025 0.00812 0.02682 2.00702 D3 -2.58484 -0.00115 -0.02995 -0.01379 -0.04149 -2.62633 D4 0.89433 0.00147 -0.07305 0.02850 -0.04390 0.85042 D5 -2.21796 0.00088 0.01897 0.01340 0.03060 -2.18736 D6 -0.49981 -0.00083 -0.03123 -0.00851 -0.03771 -0.53752 D7 3.04907 0.00090 -0.07074 0.01593 -0.05243 2.99664 D8 -0.06322 0.00030 0.02128 0.00083 0.02207 -0.04114 D9 1.65493 -0.00140 -0.02892 -0.02108 -0.04624 1.60869 D10 1.10056 0.00052 -0.04195 0.00282 -0.03884 1.06172 D11 -1.98758 0.00013 -0.01426 -0.02486 -0.03920 -2.02677 D12 -0.98217 -0.00038 -0.03835 -0.00581 -0.04368 -1.02585 D13 2.21288 -0.00078 -0.01066 -0.03349 -0.04404 2.16884 D14 -3.13219 0.00010 -0.03012 0.00600 -0.02463 3.12637 D15 0.06286 -0.00030 -0.00243 -0.02168 -0.02498 0.03787 D16 -3.10518 -0.00039 -0.01202 -0.01780 -0.02786 -3.13304 D17 0.04179 -0.00007 -0.03116 0.01880 -0.01167 0.03011 D18 0.06695 -0.00101 0.08327 -0.03344 0.05021 0.11715 D19 -3.06927 -0.00069 0.06412 0.00316 0.06639 -3.00288 D20 1.50151 -0.00034 -0.01552 -0.02713 -0.04834 1.45317 D21 -1.63471 -0.00002 -0.03467 0.00947 -0.03215 -1.66686 D22 0.42428 -0.00160 -0.14139 -0.00580 -0.14737 0.27691 D23 -1.73914 -0.00014 -0.14165 0.00639 -0.13112 -1.87026 D24 2.33178 0.00084 -0.14704 0.00599 -0.14502 2.18676 D25 -0.00045 -0.00009 0.03016 -0.03390 -0.00485 -0.00530 D26 3.14049 -0.00026 0.02749 -0.02029 0.00748 -3.13521 D27 -3.13680 0.00022 0.01152 0.00179 0.01089 -3.12591 D28 0.00414 0.00005 0.00885 0.01540 0.02322 0.02737 D29 -0.04117 0.00022 -0.01528 0.03316 0.01913 -0.02204 D30 3.10109 0.00039 -0.01253 0.01911 0.00643 3.10753 D31 -3.12701 -0.00023 0.01359 0.00403 0.01845 -3.10857 D32 0.01525 -0.00005 0.01634 -0.01002 0.00575 0.02099 D33 3.02030 0.00080 0.17459 0.00765 0.17230 -3.09059 D34 -1.08684 0.00009 0.18542 -0.00797 0.16883 -0.91801 D35 0.80841 0.00151 0.21248 0.01529 0.22510 1.03351 D36 -1.10040 0.00129 0.04471 -0.01118 0.02893 -1.07147 D37 1.89752 0.00290 0.03653 0.04505 0.07110 1.96862 D38 1.03241 -0.00151 0.07578 -0.03289 0.04241 1.07482 D39 -2.25286 0.00010 0.06760 0.02334 0.08459 -2.16827 D40 -3.08857 -0.00112 0.02125 -0.03855 -0.01714 -3.10571 D41 -0.09065 0.00049 0.01307 0.01768 0.02504 -0.06562 D42 1.26275 -0.00202 -0.08090 -0.04424 -0.13169 1.13106 D43 -1.85681 -0.00260 -0.08726 -0.04727 -0.14025 -1.99706 D44 -0.92248 0.00059 -0.05745 -0.02269 -0.08061 -1.00309 D45 2.24115 0.00001 -0.06380 -0.02572 -0.08916 2.15198 D46 -3.09820 0.00027 -0.00655 -0.00758 -0.00983 -3.10803 D47 0.06542 -0.00030 -0.01291 -0.01060 -0.01838 0.04704 D48 -3.05765 -0.00084 -0.01298 -0.03243 -0.04248 -3.10013 D49 0.08325 -0.00085 -0.00871 -0.01829 -0.02250 0.06074 D50 -0.06580 0.00096 -0.02177 0.02641 0.00148 -0.06433 D51 3.07509 0.00095 -0.01750 0.04055 0.02145 3.09654 D52 -0.04064 0.00081 0.00022 0.01139 0.01039 -0.03025 D53 3.10178 0.00012 -0.00656 0.01152 0.00281 3.10458 D54 3.10028 0.00080 0.00438 0.02522 0.02993 3.13021 D55 -0.04050 0.00011 -0.00241 0.02534 0.02236 -0.01814 D56 -0.02044 -0.00050 0.00835 0.00047 0.00618 -0.01425 D57 3.12032 0.00020 0.01533 0.00034 0.01388 3.13421 D58 -3.13932 -0.00109 0.00173 -0.00265 -0.00266 3.14120 D59 0.00144 -0.00040 0.00871 -0.00278 0.00504 0.00648 Item Value Threshold Converged? Maximum Force 0.011122 0.000450 NO RMS Force 0.002346 0.000300 NO Maximum Displacement 0.283940 0.001800 NO RMS Displacement 0.076553 0.001200 NO Predicted change in Energy=-3.223345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096035 -1.058484 0.132662 2 1 0 -0.840810 -0.040293 0.435970 3 1 0 -2.176850 -1.126861 0.143013 4 6 0 -0.510427 -1.383974 -1.215880 5 1 0 -0.865217 -0.957310 -2.134564 6 6 0 0.391367 -2.351007 -1.075299 7 1 0 0.982596 -2.790337 -1.858409 8 6 0 -0.417396 -2.042563 1.041122 9 1 0 -0.585039 -2.093956 2.099942 10 6 0 0.447485 -2.766366 0.334370 11 1 0 1.102110 -3.530195 0.713032 12 6 0 -3.347624 -3.440371 -1.727488 13 1 0 -2.344157 -3.054912 -1.913699 14 1 0 -3.556837 -4.264014 -2.404373 15 6 0 -3.500652 -3.835653 -0.272040 16 1 0 -2.908991 -4.596546 0.202187 17 6 0 -4.370248 -3.014369 0.316710 18 1 0 -4.651935 -3.027968 1.354085 19 6 0 -4.351258 -2.324703 -1.860761 20 1 0 -4.550908 -1.805774 -2.780277 21 6 0 -4.921434 -2.082703 -0.682255 22 1 0 -5.668554 -1.336602 -0.480505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092634 0.000000 3 H 1.083026 1.746842 0.000000 4 C 1.505805 2.154819 2.165563 0.000000 5 H 2.281190 2.729316 2.633721 1.073265 0.000000 6 C 2.311310 3.023508 3.094925 1.329717 2.154863 7 H 3.359224 4.018921 4.093280 2.149376 2.617377 8 C 1.501420 2.134145 2.177336 2.352967 3.385749 9 H 2.281120 2.655513 2.701612 3.391801 4.393347 10 C 2.310844 3.016869 3.100279 2.287330 3.330391 11 H 3.358277 4.003887 4.105181 3.305638 4.312646 12 C 3.768714 4.746073 3.197157 3.541214 3.534636 13 H 3.119476 4.107180 2.824082 2.577121 2.576039 14 H 4.771532 5.769244 4.270277 4.357494 4.272225 15 C 3.695759 4.688368 3.043399 3.980327 4.324277 16 H 3.976120 5.009139 3.546583 4.252604 4.783456 17 C 3.818355 4.616957 2.898940 4.461529 4.746101 18 H 4.244428 4.928875 3.347678 5.143882 5.549552 19 C 4.021632 4.776688 3.190295 4.006597 3.754625 20 H 4.580372 5.217854 3.826578 4.353245 3.836816 21 C 4.043117 4.698230 3.021166 4.497773 4.452933 22 H 4.621823 5.082072 3.553133 5.210498 5.094293 6 7 8 9 10 6 C 0.000000 7 H 1.075092 0.000000 8 C 2.286586 3.305514 0.000000 9 H 3.331906 4.314043 1.073240 0.000000 10 C 1.470659 2.257254 1.330943 2.153018 0.000000 11 H 2.256938 2.678429 2.151648 2.613957 1.074874 12 C 3.948686 4.380695 4.266767 4.908556 4.371315 13 H 2.946437 3.337716 3.669908 4.486340 3.595878 14 H 4.584141 4.803775 5.163561 5.816320 5.077229 15 C 4.242312 4.869164 3.800793 4.142535 4.135080 16 H 4.191274 4.759505 3.665335 3.907068 3.825305 17 C 5.005069 5.782237 4.134515 4.284259 4.824144 18 H 5.638712 6.490341 4.358932 4.238906 5.206951 19 C 4.807300 5.354140 4.896509 5.470358 5.295432 20 H 5.256454 5.695514 5.634277 6.295053 5.967218 21 C 5.334073 6.061490 4.822655 5.152190 5.506924 22 H 6.172960 6.946204 5.512566 5.751035 6.333575 11 12 13 14 15 11 H 0.000000 12 C 5.075858 0.000000 13 H 4.359171 1.090962 0.000000 14 H 5.653538 1.086430 1.781370 0.000000 15 C 4.716893 1.515913 2.154549 2.175659 0.000000 16 H 4.181745 2.291895 2.678180 2.706369 1.074203 17 C 5.510884 2.325077 3.013538 3.102827 1.333166 18 H 5.811386 3.371557 4.000622 4.105247 2.149905 19 C 6.149540 1.506572 2.136459 2.165074 2.351709 20 H 6.865381 2.286519 2.679749 2.678139 3.393332 21 C 6.350208 2.326511 3.017284 3.096116 2.293411 22 H 7.216527 3.371576 4.007274 4.090276 3.314893 16 17 18 19 20 16 H 0.000000 17 C 2.156774 0.000000 18 H 2.612501 1.075025 0.000000 19 C 3.390746 2.284159 3.304576 0.000000 20 H 4.402204 3.329365 4.312414 1.074550 0.000000 21 C 3.339398 1.473004 2.261158 1.331369 2.148412 22 H 4.325331 2.266286 2.694430 2.148656 2.599655 21 22 21 C 0.000000 22 H 1.074968 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.368266 0.291499 1.210689 2 1 0 -1.829111 0.420268 2.192976 3 1 0 -0.308377 0.476073 1.335240 4 6 0 -1.653697 -1.078501 0.654742 5 1 0 -1.217380 -1.978572 1.043840 6 6 0 -2.402510 -0.956200 -0.437261 7 1 0 -2.773055 -1.758492 -1.049507 8 6 0 -2.029924 1.202688 0.217611 9 1 0 -2.041544 2.272541 0.302021 10 6 0 -2.634927 0.469391 -0.713869 11 1 0 -3.216496 0.837100 -1.539654 12 6 0 1.517112 -0.883578 -0.909922 13 1 0 0.512846 -1.268904 -0.727788 14 1 0 1.967049 -1.410209 -1.746909 15 6 0 1.476991 0.616398 -1.125460 16 1 0 0.939690 1.087040 -1.927779 17 6 0 2.091591 1.222398 -0.109408 18 1 0 2.188608 2.283923 0.029984 19 6 0 2.340279 -1.001979 0.346316 20 1 0 2.611363 -1.938376 0.798347 21 6 0 2.653196 0.209628 0.800887 22 1 0 3.227332 0.427145 1.683277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4522864 0.7696220 0.7364098 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.9308938805 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.53D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.008352 0.007123 0.000765 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.601585930 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0006 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 0.000217832 0.005282705 0.000288638 2 1 -0.000975502 -0.000238934 -0.001409208 3 1 -0.001311758 -0.001245674 0.000655042 4 6 -0.001544876 -0.003028852 0.003726470 5 1 0.004629192 0.004223433 -0.000024938 6 6 0.000467790 -0.000557284 -0.004415940 7 1 -0.000862657 -0.000505772 -0.000146286 8 6 0.003847580 -0.000958094 -0.002808079 9 1 -0.000459736 -0.000519514 0.000054218 10 6 0.001679049 0.000968224 0.004654708 11 1 -0.000355659 0.000081645 0.000187650 12 6 -0.005788608 0.001690358 0.007300274 13 1 -0.002466083 -0.006773977 -0.001518081 14 1 0.002561313 -0.000330355 -0.001953727 15 6 0.002787865 0.009928568 -0.002428839 16 1 -0.001808782 -0.000303206 -0.000333313 17 6 -0.001072418 -0.008083964 0.000252044 18 1 -0.000056575 -0.000040438 -0.000219213 19 6 -0.001711737 0.001498569 0.001464054 20 1 0.000247812 -0.000492671 0.000004630 21 6 0.001466748 -0.000393488 -0.003925027 22 1 0.000509209 -0.000201278 0.000594923 ------------------------------------------------------------------- Cartesian Forces: Max 0.009928568 RMS 0.002841600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067218 RMS 0.001272770 Search for a local minimum. Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -3.75D-03 DEPred=-3.22D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 5.0454D+00 2.1587D+00 Trust test= 1.16D+00 RLast= 7.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00699 0.01194 0.01297 0.01439 Eigenvalues --- 0.01627 0.01823 0.01838 0.01882 0.02186 Eigenvalues --- 0.02233 0.02347 0.03479 0.04210 0.05108 Eigenvalues --- 0.05321 0.05990 0.06177 0.07419 0.08208 Eigenvalues --- 0.08889 0.10660 0.12658 0.15429 0.15823 Eigenvalues --- 0.15924 0.15956 0.16000 0.16010 0.16027 Eigenvalues --- 0.16457 0.16668 0.20762 0.22571 0.24135 Eigenvalues --- 0.25666 0.26945 0.29194 0.30553 0.31753 Eigenvalues --- 0.31921 0.32627 0.33813 0.34603 0.34910 Eigenvalues --- 0.34940 0.35003 0.35043 0.35079 0.35103 Eigenvalues --- 0.35217 0.36188 0.37282 0.39558 0.42129 Eigenvalues --- 0.46693 0.48801 0.49849 0.49997 0.50000 Eigenvalues --- 0.50000 0.50000 0.50694 0.56580 0.71002 Eigenvalues --- 1.17171 RFO step: Lambda=-1.88381452D-03 EMin= 2.81073232D-03 Quartic linear search produced a step of 0.34536. Iteration 1 RMS(Cart)= 0.03668352 RMS(Int)= 0.00312094 Iteration 2 RMS(Cart)= 0.00551276 RMS(Int)= 0.00093963 Iteration 3 RMS(Cart)= 0.00001863 RMS(Int)= 0.00093958 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00093958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.96457 0.00108 0.03501 0.02979 0.06328 -0.90129 Y4 -2.61533 -0.00082 0.03032 0.01766 0.04595 -2.56938 Z4 -2.29768 0.00048 0.00268 0.00404 0.00700 -2.29068 X8 -0.78876 0.00142 0.02529 0.02337 0.04832 -0.74044 Y8 -3.85989 0.00122 0.00017 0.00349 0.00323 -3.85665 Z8 1.96744 -0.00042 -0.01311 -0.01313 -0.02648 1.94095 X15 -6.61527 -0.00315 -0.02392 -0.01361 -0.03394 -6.64921 Y15 -7.24833 0.00467 -0.01856 0.00038 -0.01380 -7.26213 Z15 -0.51408 0.00119 0.02326 0.01490 0.03804 -0.47604 X17 -8.25857 0.00065 -0.03638 -0.03954 -0.07766 -8.33623 Y17 -5.69633 -0.00507 -0.01193 -0.02154 -0.03539 -5.73172 Z17 0.59849 -0.00125 -0.01282 -0.00581 -0.01856 0.57993 R1 2.06478 -0.00084 0.00018 -0.00298 -0.00280 2.06197 R2 2.04662 0.00139 0.00225 0.00479 0.00704 2.05366 R3 2.84556 -0.00014 -0.00181 -0.00105 -0.00277 2.84279 R4 2.83727 0.00213 -0.00251 0.00557 0.00310 2.84037 R5 2.02818 0.00017 0.00032 0.00012 0.00044 2.02861 R6 2.51280 0.00092 0.00147 0.00101 0.00242 2.51523 R7 4.87005 0.00422 0.12946 0.10592 0.23829 5.10834 R8 2.03163 -0.00016 -0.00009 -0.00230 -0.00239 2.02924 R9 2.77914 0.00250 -0.00172 0.00598 0.00430 2.78344 R10 2.02813 0.00015 0.00013 -0.00005 0.00008 2.02821 R11 2.51512 -0.00151 0.00181 0.00116 0.00304 2.51815 R12 2.03122 -0.00021 0.00010 0.00103 0.00113 2.03235 R13 2.06162 -0.00082 0.00905 -0.01703 -0.00548 2.05614 R14 2.05305 0.00097 0.00311 0.00545 0.00855 2.06161 R15 2.86466 -0.00427 0.00074 -0.01213 -0.01025 2.85441 R16 2.84701 -0.00057 -0.00009 -0.00201 -0.00194 2.84507 R17 2.02995 -0.00093 -0.00033 -0.00258 -0.00291 2.02704 R18 2.03150 -0.00020 0.00003 -0.00012 -0.00009 2.03141 R19 2.78357 0.00107 -0.00129 -0.00053 -0.00215 2.78142 R20 2.03060 -0.00029 -0.00017 -0.00082 -0.00099 2.02961 R21 2.51592 -0.00335 -0.00127 -0.00174 -0.00325 2.51267 R22 2.03140 -0.00038 0.00004 -0.00077 -0.00073 2.03067 A1 1.86428 -0.00019 0.00058 0.00270 0.00336 1.86764 A2 1.93820 0.00005 0.00512 0.00350 0.00869 1.94688 A3 1.91477 0.00102 0.00049 0.01639 0.01677 1.93154 A4 1.96386 0.00065 -0.00449 -0.00178 -0.00645 1.95740 A5 1.98659 0.00018 0.00089 -0.01107 -0.01021 1.97637 A6 1.79714 -0.00168 -0.00232 -0.00921 -0.01165 1.78549 A7 2.15566 -0.00006 -0.00304 -0.00177 -0.00507 2.15059 A8 1.90315 0.00142 0.00224 0.00992 0.01194 1.91508 A9 1.67692 -0.00011 0.01556 -0.00630 0.01011 1.68703 A10 2.21905 -0.00122 -0.00090 -0.00671 -0.00813 2.21091 A11 1.36000 0.00177 -0.01045 0.03450 0.02366 1.38367 A12 1.61046 -0.00081 -0.02760 -0.02134 -0.04879 1.56168 A13 2.20574 0.00022 0.00084 0.00150 0.00246 2.20820 A14 1.90987 -0.00077 -0.00051 -0.00394 -0.00477 1.90510 A15 2.16736 0.00056 -0.00040 0.00273 0.00246 2.16982 A16 2.16243 -0.00083 -0.00045 -0.00251 -0.00289 2.15955 A17 1.90589 0.00182 0.00350 0.00741 0.01069 1.91659 A18 2.21348 -0.00100 -0.00303 -0.00543 -0.00837 2.20511 A19 1.90774 -0.00079 -0.00239 -0.00413 -0.00685 1.90089 A20 2.16713 0.00072 0.00183 0.00491 0.00665 2.17378 A21 2.20824 0.00008 0.00054 -0.00038 0.00008 2.20832 A22 1.91627 -0.00221 -0.00877 -0.01195 -0.02014 1.89613 A23 1.92715 -0.00090 0.03646 -0.00612 0.03258 1.95973 A24 1.91346 0.00162 0.00139 0.00932 0.00739 1.92085 A25 1.96174 0.00110 -0.01611 -0.00170 -0.01904 1.94270 A26 1.95845 0.00034 -0.01027 0.00598 -0.00425 1.95420 A27 1.78317 0.00027 0.00068 0.00603 0.00634 1.78951 A28 2.56320 0.00049 -0.05355 -0.02604 -0.07651 2.48669 A29 2.15671 -0.00036 0.00173 0.00386 0.00501 2.16172 A30 1.90627 0.00176 -0.00159 0.00034 -0.00254 1.90373 A31 2.21514 -0.00124 0.00162 0.00093 0.00193 2.21707 A32 2.20096 0.00005 -0.00177 0.00119 -0.00067 2.20029 A33 1.91158 -0.00001 0.00306 0.00075 0.00391 1.91549 A34 2.17048 -0.00004 -0.00135 -0.00178 -0.00321 2.16727 A35 2.16168 0.00051 0.00076 -0.00065 -0.00005 2.16163 A36 1.91941 -0.00193 -0.00048 -0.00498 -0.00515 1.91426 A37 2.20200 0.00142 -0.00023 0.00561 0.00522 2.20723 A38 1.90191 -0.00001 -0.00092 0.00072 -0.00034 1.90157 A39 2.17947 -0.00062 0.00084 -0.00489 -0.00399 2.17548 A40 2.20178 0.00063 0.00007 0.00422 0.00435 2.20613 D1 -1.23838 0.00182 -0.01647 0.04036 0.02389 -1.21449 D2 2.00702 0.00047 0.00926 0.02674 0.03593 2.04295 D3 -2.62633 -0.00024 -0.01433 0.00308 -0.01099 -2.63732 D4 0.85042 0.00204 -0.01516 0.04505 0.02982 0.88024 D5 -2.18736 0.00070 0.01057 0.03142 0.04186 -2.14550 D6 -0.53752 -0.00001 -0.01302 0.00777 -0.00506 -0.54258 D7 2.99664 0.00154 -0.01811 0.02475 0.00684 3.00348 D8 -0.04114 0.00019 0.00762 0.01113 0.01888 -0.02226 D9 1.60869 -0.00052 -0.01597 -0.01253 -0.02804 1.58065 D10 1.06172 0.00057 -0.01341 0.00230 -0.01113 1.05059 D11 -2.02677 0.00060 -0.01354 0.01251 -0.00095 -2.02772 D12 -1.02585 -0.00003 -0.01509 -0.00548 -0.02051 -1.04636 D13 2.16884 0.00001 -0.01521 0.00473 -0.01033 2.15851 D14 3.12637 0.00020 -0.00850 0.00890 0.00028 3.12665 D15 0.03787 0.00023 -0.00863 0.01910 0.01046 0.04834 D16 -3.13304 -0.00011 -0.00962 -0.01971 -0.02942 3.12072 D17 0.03011 -0.00046 -0.00403 -0.03464 -0.03881 -0.00870 D18 0.11715 -0.00161 0.01734 -0.03440 -0.01716 0.10000 D19 -3.00288 -0.00196 0.02293 -0.04932 -0.02655 -3.02943 D20 1.45317 0.00017 -0.01670 -0.00632 -0.02347 1.42970 D21 -1.66686 -0.00018 -0.01110 -0.02125 -0.03286 -1.69972 D22 0.27691 -0.00032 -0.05090 0.05122 0.00049 0.27740 D23 -1.87026 -0.00026 -0.04528 0.05227 0.00729 -1.86297 D24 2.18676 0.00101 -0.05008 0.05802 0.00704 2.19380 D25 -0.00530 0.00065 -0.00167 0.04853 0.04652 0.04122 D26 -3.13521 0.00010 0.00258 0.01283 0.01524 -3.11997 D27 -3.12591 0.00031 0.00376 0.03403 0.03738 -3.08853 D28 0.02737 -0.00024 0.00802 -0.00168 0.00610 0.03346 D29 -0.02204 -0.00052 0.00661 -0.04011 -0.03344 -0.05547 D30 3.10753 0.00005 0.00222 -0.00330 -0.00132 3.10621 D31 -3.10857 -0.00050 0.00637 -0.02965 -0.02316 -3.13173 D32 0.02099 0.00007 0.00198 0.00715 0.00895 0.02995 D33 -3.09059 0.00042 0.05951 -0.04016 0.01745 -3.07314 D34 -0.91801 -0.00034 0.05831 -0.05491 0.00126 -0.91674 D35 1.03351 0.00039 0.07774 -0.04592 0.03123 1.06474 D36 -1.07147 0.00110 0.00999 -0.00157 0.00786 -1.06361 D37 1.96862 0.00264 0.02456 0.04956 0.07251 2.04113 D38 1.07482 -0.00163 0.01465 -0.02273 -0.00831 1.06651 D39 -2.16827 -0.00009 0.02921 0.02840 0.05634 -2.11193 D40 -3.10571 -0.00052 -0.00592 -0.01282 -0.01885 -3.12456 D41 -0.06562 0.00102 0.00865 0.03831 0.04580 -0.01982 D42 1.13106 -0.00037 -0.04548 -0.02868 -0.07539 1.05567 D43 -1.99706 -0.00056 -0.04844 -0.02754 -0.07700 -2.07406 D44 -1.00309 0.00107 -0.02784 -0.02408 -0.05206 -1.05515 D45 2.15198 0.00088 -0.03079 -0.02295 -0.05368 2.09831 D46 -3.10803 -0.00057 -0.00339 -0.02864 -0.03122 -3.13925 D47 0.04704 -0.00076 -0.00635 -0.02750 -0.03283 0.01421 D48 -3.10013 -0.00069 -0.01467 -0.02674 -0.04081 -3.14093 D49 0.06074 -0.00107 -0.00777 -0.03562 -0.04242 0.01832 D50 -0.06433 0.00099 0.00051 0.02676 0.02666 -0.03767 D51 3.09654 0.00061 0.00741 0.01788 0.02504 3.12159 D52 -0.03025 0.00066 0.00359 0.01779 0.02112 -0.00913 D53 3.10458 0.00058 0.00097 0.02626 0.02676 3.13134 D54 3.13021 0.00029 0.01034 0.00906 0.01950 -3.13347 D55 -0.01814 0.00021 0.00772 0.01753 0.02514 0.00700 D56 -0.01425 0.00010 0.00214 0.00839 0.00997 -0.00429 D57 3.13421 0.00019 0.00479 -0.00017 0.00424 3.13845 D58 3.14120 -0.00009 -0.00092 0.00963 0.00835 -3.13363 D59 0.00648 0.00000 0.00174 0.00107 0.00263 0.00911 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.161789 0.001800 NO RMS Displacement 0.039286 0.001200 NO Predicted change in Energy=-1.312607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062334 -1.034158 0.134823 2 1 0 -0.813237 -0.018154 0.445137 3 1 0 -2.146324 -1.111366 0.140009 4 6 0 -0.476941 -1.359657 -1.212176 5 1 0 -0.821833 -0.914964 -2.126338 6 6 0 0.396846 -2.356608 -1.093248 7 1 0 0.956747 -2.813777 -1.887356 8 6 0 -0.391826 -2.040853 1.027109 9 1 0 -0.558276 -2.103452 2.085556 10 6 0 0.475332 -2.764457 0.319916 11 1 0 1.120965 -3.537703 0.696593 12 6 0 -3.373363 -3.485093 -1.712190 13 1 0 -2.370211 -3.140527 -1.954755 14 1 0 -3.615482 -4.333261 -2.354199 15 6 0 -3.518610 -3.842954 -0.251908 16 1 0 -2.948856 -4.610457 0.234837 17 6 0 -4.411345 -3.033096 0.306887 18 1 0 -4.722690 -3.047935 1.335681 19 6 0 -4.359051 -2.358350 -1.872001 20 1 0 -4.534594 -1.843866 -2.798295 21 6 0 -4.944955 -2.107115 -0.705142 22 1 0 -5.689080 -1.355834 -0.513864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091150 0.000000 3 H 1.086749 1.750810 0.000000 4 C 1.504341 2.158567 2.162613 0.000000 5 H 2.277037 2.723385 2.632334 1.073496 0.000000 6 C 2.320827 3.049475 3.088571 1.331000 2.151928 7 H 3.366443 4.048318 4.078905 2.150767 2.612652 8 C 1.503060 2.146530 2.174662 2.342151 3.375909 9 H 2.280970 2.665417 2.700238 3.381551 4.384292 10 C 2.322199 3.036160 3.104538 2.286393 3.329778 11 H 3.368994 4.023878 4.107564 3.307657 4.315341 12 C 3.841796 4.819540 3.251284 3.627224 3.645187 13 H 3.242479 4.234721 2.925006 2.703219 2.716624 14 H 4.857764 5.857389 4.331294 4.471798 4.420537 15 C 3.751291 4.736455 3.081937 4.042354 4.399911 16 H 4.044612 5.068959 3.591197 4.332657 4.874017 17 C 3.904002 4.696314 2.975099 4.537343 4.826144 18 H 4.346903 5.025581 3.437673 5.231467 5.634876 19 C 4.080340 4.839260 3.240264 4.062454 3.828833 20 H 4.616861 5.263229 3.856685 4.383466 3.885740 21 C 4.114793 4.770534 3.088387 4.558391 4.521190 22 H 4.683060 5.146155 3.610877 5.258712 5.146313 6 7 8 9 10 6 C 0.000000 7 H 1.073825 0.000000 8 C 2.284211 3.303054 0.000000 9 H 3.328834 4.310903 1.073282 0.000000 10 C 1.472933 2.259699 1.332550 2.150060 0.000000 11 H 2.263374 2.688461 2.153681 2.608859 1.075471 12 C 3.983848 4.385340 4.298738 4.925091 4.411487 13 H 3.002221 3.343644 3.743635 4.547829 3.662331 14 H 4.647142 4.840666 5.203876 5.833522 5.132912 15 C 4.271753 4.874701 3.828867 4.153695 4.176327 16 H 4.247042 4.794319 3.710655 3.927481 3.891018 17 C 5.053387 5.803380 4.202356 4.344427 4.894073 18 H 5.708527 6.534432 4.457108 4.335517 5.303920 19 C 4.819234 5.335294 4.923872 5.493007 5.323596 20 H 5.243014 5.650254 5.642255 6.303213 5.972444 21 C 5.361690 6.060288 4.871967 5.199131 5.555390 22 H 6.194815 6.941117 5.559204 5.800092 6.378039 11 12 13 14 15 11 H 0.000000 12 C 5.099411 0.000000 13 H 4.401785 1.088062 0.000000 14 H 5.689831 1.090956 1.769991 0.000000 15 C 4.745365 1.510491 2.170694 2.160883 0.000000 16 H 4.234084 2.288572 2.699970 2.687812 1.072661 17 C 5.568928 2.314817 3.048409 3.066790 1.328569 18 H 5.898866 3.361741 4.045949 4.061180 2.145298 19 C 6.165965 1.505546 2.138723 2.164643 2.352677 20 H 6.860662 2.285106 2.660346 2.690553 3.393032 21 C 6.388023 2.320102 3.042825 3.072884 2.291947 22 H 7.252757 3.366344 4.034376 4.068380 3.311393 16 17 18 19 20 16 H 0.000000 17 C 2.152239 0.000000 18 H 2.607646 1.074976 0.000000 19 C 3.391077 2.281571 3.301058 0.000000 20 H 4.400964 3.327404 4.309863 1.074026 0.000000 21 C 3.336869 1.471864 2.258208 1.329647 2.149183 22 H 4.319948 2.262620 2.686621 2.149082 2.605694 21 22 21 C 0.000000 22 H 1.074584 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.418187 0.283265 1.228327 2 1 0 -1.882629 0.411906 2.207283 3 1 0 -0.353142 0.457305 1.356433 4 6 0 -1.705625 -1.077484 0.654930 5 1 0 -1.291288 -1.983583 1.054558 6 6 0 -2.407368 -0.952256 -0.469097 7 1 0 -2.741016 -1.749565 -1.106339 8 6 0 -2.050968 1.197235 0.216677 9 1 0 -2.056900 2.267147 0.301460 10 6 0 -2.653063 0.476634 -0.728788 11 1 0 -3.214038 0.857128 -1.563755 12 6 0 1.548239 -0.853374 -0.932174 13 1 0 0.556862 -1.284753 -0.809851 14 1 0 2.033593 -1.330978 -1.784530 15 6 0 1.503571 0.647535 -1.096070 16 1 0 0.996822 1.146172 -1.899293 17 6 0 2.141029 1.214678 -0.077692 18 1 0 2.272835 2.270176 0.077630 19 6 0 2.343812 -1.020061 0.335087 20 1 0 2.583991 -1.972341 0.769837 21 6 0 2.674503 0.174427 0.816548 22 1 0 3.239261 0.367790 1.710075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4390769 0.7525127 0.7227073 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.0035822315 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008943 0.003585 0.001444 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.603154616 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0006 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 0.000191418 0.000030376 -0.000233622 2 1 -0.000382433 -0.000352183 -0.000318604 3 1 0.000761567 -0.000677616 0.000102967 4 6 -0.002958190 -0.004484962 -0.001302161 5 1 0.003974539 0.003414199 -0.000224221 6 6 0.000964797 0.003572300 -0.000731498 7 1 0.000158365 0.000029582 -0.000727353 8 6 0.007091618 0.000310060 0.000686153 9 1 -0.000297363 -0.000088346 0.000373433 10 6 -0.004737025 0.000188953 0.003059024 11 1 -0.000728556 0.000542535 -0.000184847 12 6 -0.003301206 -0.000450064 0.000924901 13 1 -0.000180258 -0.004928348 0.000502219 14 1 0.001916784 0.001639886 -0.000721019 15 6 0.002004787 0.005111079 -0.004514352 16 1 -0.000500550 -0.000524915 0.000084268 17 6 -0.003051453 -0.003800655 0.004937164 18 1 0.000282089 0.000287158 0.000078137 19 6 -0.001591158 0.000027108 0.000700046 20 1 -0.000097777 -0.000460917 -0.000209662 21 6 0.000299436 0.000595593 -0.002542875 22 1 0.000180569 0.000019175 0.000261902 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091618 RMS 0.002171493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004291694 RMS 0.000953375 Search for a local minimum. Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 DE= -1.57D-03 DEPred=-1.31D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.0454D+00 1.1422D+00 Trust test= 1.20D+00 RLast= 3.81D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00583 0.01217 0.01297 0.01461 Eigenvalues --- 0.01551 0.01827 0.01835 0.01872 0.02168 Eigenvalues --- 0.02229 0.02600 0.02994 0.04412 0.05158 Eigenvalues --- 0.05327 0.05972 0.06198 0.07122 0.08065 Eigenvalues --- 0.08853 0.10667 0.12550 0.15237 0.15876 Eigenvalues --- 0.15944 0.15965 0.15989 0.16010 0.16033 Eigenvalues --- 0.16524 0.17326 0.20764 0.21438 0.24525 Eigenvalues --- 0.25205 0.27049 0.29142 0.30521 0.31665 Eigenvalues --- 0.32052 0.32537 0.33873 0.34685 0.34904 Eigenvalues --- 0.34942 0.34986 0.35043 0.35079 0.35117 Eigenvalues --- 0.35232 0.36124 0.37893 0.38864 0.42415 Eigenvalues --- 0.46793 0.48683 0.49813 0.49999 0.50000 Eigenvalues --- 0.50000 0.50000 0.50759 0.55789 0.72253 Eigenvalues --- 1.19967 RFO step: Lambda=-1.72011741D-03 EMin= 3.37248176D-03 Quartic linear search produced a step of 0.45047. Iteration 1 RMS(Cart)= 0.04863661 RMS(Int)= 0.00317422 Iteration 2 RMS(Cart)= 0.00599505 RMS(Int)= 0.00042188 Iteration 3 RMS(Cart)= 0.00002234 RMS(Int)= 0.00042172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.90129 0.00077 0.02851 0.02455 0.05197 -0.84932 Y4 -2.56938 -0.00049 0.02070 0.02032 0.03992 -2.52946 Z4 -2.29068 -0.00092 0.00315 0.00256 0.00614 -2.28454 X8 -0.74044 0.00122 0.02177 0.03440 0.05646 -0.68398 Y8 -3.85665 0.00073 0.00146 0.00298 0.00470 -3.85195 Z8 1.94095 0.00106 -0.01193 -0.00692 -0.01881 1.92215 X15 -6.64921 0.00043 -0.01529 -0.01208 -0.02651 -6.67572 Y15 -7.26213 0.00127 -0.00621 -0.00533 -0.01037 -7.27250 Z15 -0.47604 -0.00130 0.01714 0.01655 0.03313 -0.44291 X17 -8.33623 -0.00243 -0.03498 -0.04688 -0.08193 -8.41816 Y17 -5.73172 -0.00151 -0.01594 -0.01797 -0.03425 -5.76597 Z17 0.57993 0.00116 -0.00836 -0.01219 -0.02047 0.55946 R1 2.06197 -0.00051 -0.00126 -0.00177 -0.00303 2.05894 R2 2.05366 -0.00071 0.00317 -0.00172 0.00145 2.05511 R3 2.84279 -0.00008 -0.00125 -0.00367 -0.00484 2.83795 R4 2.84037 0.00051 0.00140 0.00106 0.00250 2.84287 R5 2.02861 0.00033 0.00020 0.00238 0.00258 2.03119 R6 2.51523 -0.00203 0.00109 -0.00122 -0.00012 2.51511 R7 5.10834 0.00301 0.10734 0.12971 0.23802 5.34637 R8 2.02924 0.00061 -0.00108 0.00292 0.00184 2.03107 R9 2.78344 0.00185 0.00194 0.00855 0.01044 2.79388 R10 2.02821 0.00042 0.00004 0.00222 0.00225 2.03046 R11 2.51815 -0.00429 0.00137 -0.01330 -0.01197 2.50619 R12 2.03235 -0.00089 0.00051 -0.00399 -0.00348 2.02887 R13 2.05614 0.00068 -0.00247 0.00879 0.00741 2.06355 R14 2.06161 -0.00128 0.00385 -0.00218 0.00167 2.06328 R15 2.85441 -0.00180 -0.00462 -0.00523 -0.00892 2.84550 R16 2.84507 0.00058 -0.00087 0.00158 0.00096 2.84603 R17 2.02704 0.00015 -0.00131 -0.00014 -0.00146 2.02558 R18 2.03141 -0.00001 -0.00004 -0.00002 -0.00006 2.03135 R19 2.78142 0.00170 -0.00097 0.00595 0.00467 2.78609 R20 2.02961 -0.00002 -0.00045 -0.00087 -0.00131 2.02830 R21 2.51267 -0.00034 -0.00147 -0.00446 -0.00600 2.50666 R22 2.03067 -0.00007 -0.00033 -0.00070 -0.00102 2.02965 A1 1.86764 0.00022 0.00151 0.00268 0.00425 1.87189 A2 1.94688 -0.00039 0.00391 0.00520 0.00916 1.95605 A3 1.93154 -0.00036 0.00755 0.00347 0.01118 1.94272 A4 1.95740 -0.00001 -0.00291 -0.00492 -0.00797 1.94944 A5 1.97637 -0.00017 -0.00460 -0.00548 -0.01031 1.96606 A6 1.78549 0.00068 -0.00525 -0.00092 -0.00641 1.77908 A7 2.15059 0.00117 -0.00228 0.00981 0.00687 2.15747 A8 1.91508 -0.00079 0.00538 -0.00003 0.00508 1.92016 A9 1.68703 0.00010 0.00455 0.00349 0.00772 1.69475 A10 2.21091 -0.00018 -0.00366 -0.00477 -0.00829 2.20262 A11 1.38367 0.00143 0.01066 0.04946 0.06024 1.44390 A12 1.56168 0.00001 -0.02198 -0.01822 -0.04016 1.52152 A13 2.20820 -0.00039 0.00111 -0.00258 -0.00141 2.20679 A14 1.90510 -0.00011 -0.00215 0.00023 -0.00222 1.90287 A15 2.16982 0.00049 0.00111 0.00209 0.00324 2.17306 A16 2.15955 0.00022 -0.00130 -0.00163 -0.00313 2.15641 A17 1.91659 -0.00059 0.00482 0.00656 0.01082 1.92741 A18 2.20511 0.00041 -0.00377 -0.00194 -0.00592 2.19918 A19 1.90089 0.00087 -0.00308 -0.00209 -0.00565 1.89524 A20 2.17378 -0.00026 0.00299 0.00557 0.00852 2.18230 A21 2.20832 -0.00060 0.00004 -0.00270 -0.00270 2.20562 A22 1.89613 -0.00133 -0.00907 -0.02499 -0.03381 1.86232 A23 1.95973 -0.00145 0.01468 0.01403 0.02907 1.98880 A24 1.92085 0.00220 0.00333 0.02868 0.03076 1.95161 A25 1.94270 0.00135 -0.00858 0.00035 -0.00851 1.93419 A26 1.95420 -0.00024 -0.00192 -0.01282 -0.01462 1.93958 A27 1.78951 -0.00042 0.00285 -0.00294 -0.00053 1.78898 A28 2.48669 0.00012 -0.03447 -0.04536 -0.07788 2.40881 A29 2.16172 -0.00066 0.00226 -0.00094 0.00054 2.16226 A30 1.90373 0.00169 -0.00114 0.00719 0.00535 1.90908 A31 2.21707 -0.00101 0.00087 -0.00543 -0.00533 2.21174 A32 2.20029 0.00098 -0.00030 0.00511 0.00485 2.20513 A33 1.91549 -0.00190 0.00176 -0.00861 -0.00693 1.90856 A34 2.16727 0.00092 -0.00145 0.00350 0.00209 2.16936 A35 2.16163 -0.00045 -0.00002 -0.00375 -0.00401 2.15762 A36 1.91426 0.00031 -0.00232 0.00159 -0.00026 1.91400 A37 2.20723 0.00014 0.00235 0.00212 0.00425 2.21147 A38 1.90157 0.00033 -0.00015 0.00278 0.00258 1.90416 A39 2.17548 -0.00041 -0.00180 -0.00508 -0.00687 2.16861 A40 2.20613 0.00008 0.00196 0.00231 0.00427 2.21040 D1 -1.21449 0.00151 0.01076 0.06238 0.07324 -1.14126 D2 2.04295 -0.00022 0.01618 0.01903 0.03520 2.07815 D3 -2.63732 -0.00028 -0.00495 0.00079 -0.00436 -2.64168 D4 0.88024 0.00152 0.01343 0.06604 0.07954 0.95979 D5 -2.14550 -0.00022 0.01886 0.02269 0.04151 -2.10399 D6 -0.54258 -0.00028 -0.00228 0.00446 0.00194 -0.54064 D7 3.00348 0.00173 0.00308 0.05645 0.05955 3.06303 D8 -0.02226 -0.00001 0.00850 0.01310 0.02151 -0.00075 D9 1.58065 -0.00007 -0.01263 -0.00514 -0.01805 1.56260 D10 1.05059 0.00020 -0.00501 -0.00785 -0.01285 1.03774 D11 -2.02772 -0.00051 -0.00043 -0.05641 -0.05689 -2.08461 D12 -1.04636 0.00029 -0.00924 -0.01002 -0.01918 -1.06554 D13 2.15851 -0.00042 -0.00465 -0.05857 -0.06322 2.09529 D14 3.12665 -0.00004 0.00013 -0.00072 -0.00059 3.12606 D15 0.04834 -0.00075 0.00471 -0.04928 -0.04463 0.00370 D16 3.12072 0.00040 -0.01325 0.00059 -0.01288 3.10784 D17 -0.00870 0.00075 -0.01748 0.02426 0.00658 -0.00212 D18 0.10000 -0.00152 -0.00773 -0.04586 -0.05344 0.04656 D19 -3.02943 -0.00118 -0.01196 -0.02219 -0.03397 -3.06340 D20 1.42970 0.00032 -0.01057 0.00344 -0.00668 1.42302 D21 -1.69972 0.00067 -0.01480 0.02712 0.01278 -1.68694 D22 0.27740 0.00098 0.00022 0.00703 0.00778 0.28518 D23 -1.86297 -0.00022 0.00329 -0.00328 -0.00083 -1.86380 D24 2.19380 0.00019 0.00317 0.00492 0.00826 2.20206 D25 0.04122 -0.00121 0.02096 -0.05771 -0.03662 0.00460 D26 -3.11997 -0.00035 0.00686 -0.01707 -0.01012 -3.13009 D27 -3.08853 -0.00087 0.01684 -0.03463 -0.01758 -3.10611 D28 0.03346 -0.00001 0.00275 0.00601 0.00893 0.04239 D29 -0.05547 0.00123 -0.01506 0.06554 0.05040 -0.00507 D30 3.10621 0.00034 -0.00060 0.02377 0.02330 3.12950 D31 -3.13173 0.00050 -0.01043 0.01538 0.00489 -3.12685 D32 0.02995 -0.00039 0.00403 -0.02639 -0.02222 0.00773 D33 -3.07314 0.00042 0.00786 0.01781 0.02519 -3.04795 D34 -0.91674 0.00021 0.00057 0.00987 0.00927 -0.90748 D35 1.06474 0.00019 0.01407 0.03174 0.04635 1.11109 D36 -1.06361 0.00117 0.00354 0.01657 0.02010 -1.04352 D37 2.04113 0.00170 0.03266 0.03895 0.07154 2.11268 D38 1.06651 -0.00061 -0.00374 -0.00552 -0.00941 1.05710 D39 -2.11193 -0.00008 0.02538 0.01685 0.04203 -2.06989 D40 -3.12456 -0.00049 -0.00849 -0.02212 -0.03081 3.12781 D41 -0.01982 0.00004 0.02063 0.00025 0.02063 0.00081 D42 1.05567 0.00057 -0.03396 -0.03041 -0.06515 0.99052 D43 -2.07406 0.00079 -0.03469 -0.02752 -0.06298 -2.13704 D44 -1.05515 0.00091 -0.02345 -0.00993 -0.03335 -1.08851 D45 2.09831 0.00112 -0.02418 -0.00704 -0.03118 2.06712 D46 -3.13925 -0.00032 -0.01406 -0.00243 -0.01616 3.12778 D47 0.01421 -0.00010 -0.01479 0.00046 -0.01399 0.00022 D48 -3.14093 0.00006 -0.01838 -0.00071 -0.01895 3.12330 D49 0.01832 0.00002 -0.01911 -0.00090 -0.01979 -0.00147 D50 -0.03767 0.00062 0.01201 0.02270 0.03449 -0.00318 D51 3.12159 0.00058 0.01128 0.02252 0.03366 -3.12794 D52 -0.00913 -0.00007 0.00951 0.00129 0.01078 0.00164 D53 3.13134 0.00017 0.01205 0.00713 0.01897 -3.13287 D54 -3.13347 -0.00011 0.00879 0.00109 0.00993 -3.12355 D55 0.00700 0.00013 0.01133 0.00692 0.01812 0.02513 D56 -0.00429 0.00012 0.00449 -0.00100 0.00322 -0.00107 D57 3.13845 -0.00013 0.00191 -0.00696 -0.00522 3.13323 D58 -3.13363 0.00034 0.00376 0.00203 0.00554 -3.12809 D59 0.00911 0.00010 0.00118 -0.00393 -0.00290 0.00621 Item Value Threshold Converged? Maximum Force 0.004292 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.212933 0.001800 NO RMS Displacement 0.052519 0.001200 NO Predicted change in Energy=-1.050816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036986 -1.022498 0.136528 2 1 0 -0.806560 -0.006497 0.455516 3 1 0 -2.119890 -1.122552 0.135852 4 6 0 -0.449438 -1.338534 -1.208925 5 1 0 -0.751981 -0.853473 -2.119148 6 6 0 0.406436 -2.352526 -1.105503 7 1 0 0.952643 -2.811437 -1.909398 8 6 0 -0.361947 -2.038365 1.017156 9 1 0 -0.528044 -2.110066 2.076290 10 6 0 0.464041 -2.792711 0.304727 11 1 0 1.081697 -3.587836 0.677497 12 6 0 -3.394884 -3.545310 -1.702874 13 1 0 -2.389526 -3.239710 -2.000015 14 1 0 -3.647796 -4.420197 -2.305138 15 6 0 -3.532637 -3.848442 -0.234375 16 1 0 -2.970904 -4.606213 0.274728 17 6 0 -4.454700 -3.051219 0.296056 18 1 0 -4.780459 -3.047299 1.320443 19 6 0 -4.398046 -2.439965 -1.903080 20 1 0 -4.569479 -1.956546 -2.845925 21 6 0 -4.996686 -2.166490 -0.751401 22 1 0 -5.751466 -1.421315 -0.582312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089544 0.000000 3 H 1.087517 1.752883 0.000000 4 C 1.501778 2.161533 2.155339 0.000000 5 H 2.279885 2.710949 2.651152 1.074859 0.000000 6 C 2.322732 3.067897 3.071827 1.330938 2.148619 7 H 3.368196 4.068821 4.059045 2.150799 2.604489 8 C 1.504383 2.154439 2.169280 2.335135 3.375278 9 H 2.281338 2.670108 2.697120 3.375512 4.385302 10 C 2.327022 3.065967 3.081339 2.289152 3.333845 11 H 3.370820 4.054723 4.076906 3.310940 4.319762 12 C 3.912501 4.886846 3.297920 3.713421 3.795288 13 H 3.363066 4.357646 3.019435 2.829175 2.896528 14 H 4.931776 5.930816 4.378058 4.574693 4.598028 15 C 3.788377 4.761090 3.092474 4.093348 4.500473 16 H 4.074573 5.086693 3.588788 4.385971 4.973663 17 C 3.977678 4.754438 3.032615 4.608729 4.936945 18 H 4.417585 5.078035 3.490920 5.298615 5.733436 19 C 4.179227 4.937966 3.329086 4.157704 3.982140 20 H 4.716564 5.372314 3.948040 4.476208 4.039587 21 C 4.216202 4.866145 3.186373 4.644599 4.648900 22 H 4.785614 5.246989 3.713941 5.339569 5.261099 6 7 8 9 10 6 C 0.000000 7 H 1.074797 0.000000 8 C 2.279209 3.300077 0.000000 9 H 3.325034 4.309300 1.074474 0.000000 10 C 1.478455 2.267473 1.326217 2.142119 0.000000 11 H 2.271796 2.703975 2.144840 2.594551 1.073629 12 C 4.028600 4.413866 4.343749 4.955883 4.414540 13 H 3.066700 3.370716 3.828529 4.621415 3.695198 14 H 4.706504 4.889659 5.244765 5.853757 5.134910 15 C 4.302664 4.898859 3.859531 4.169977 4.168769 16 H 4.288422 4.835892 3.735197 3.929877 3.884396 17 C 5.107169 5.844731 4.277439 4.412893 4.925537 18 H 5.768171 6.584524 4.542375 4.419586 5.348016 19 C 4.871018 5.363572 4.997915 5.560677 5.351517 20 H 5.286359 5.665841 5.712566 6.370633 5.996841 21 C 5.417907 6.095197 4.962360 5.288457 5.597061 22 H 6.249851 6.974144 5.655613 5.901413 6.426515 11 12 13 14 15 11 H 0.000000 12 C 5.070281 0.000000 13 H 4.397688 1.091984 0.000000 14 H 5.653056 1.091839 1.752111 0.000000 15 C 4.710786 1.505773 2.189690 2.151331 0.000000 16 H 4.197963 2.283897 2.716577 2.673667 1.071890 17 C 5.575406 2.315827 3.093932 3.048181 1.329331 18 H 5.922029 3.362778 4.096220 4.038887 2.148569 19 C 6.164785 1.506056 2.164056 2.155422 2.348896 20 H 6.856486 2.282633 2.667258 2.685429 3.387403 21 C 6.403805 2.317804 3.083524 3.051688 2.289042 22 H 7.278259 3.364594 4.076651 4.048067 3.306842 16 17 18 19 20 16 H 0.000000 17 C 2.149444 0.000000 18 H 2.607340 1.074943 0.000000 19 C 3.387066 2.283208 3.302452 0.000000 20 H 4.394844 3.329193 4.311945 1.073331 0.000000 21 C 3.333014 1.474334 2.261662 1.326470 2.147932 22 H 4.313887 2.260469 2.684614 2.147981 2.609120 21 22 21 C 0.000000 22 H 1.074044 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.474464 0.290450 1.237640 2 1 0 -1.934107 0.433969 2.215003 3 1 0 -0.406784 0.460511 1.355248 4 6 0 -1.760853 -1.071700 0.673845 5 1 0 -1.401764 -1.984844 1.112644 6 6 0 -2.425473 -0.959241 -0.473774 7 1 0 -2.737177 -1.765394 -1.112637 8 6 0 -2.094175 1.191354 0.204442 9 1 0 -2.098407 2.263366 0.277016 10 6 0 -2.639314 0.473673 -0.768496 11 1 0 -3.157693 0.855564 -1.627636 12 6 0 1.573767 -0.833156 -0.942604 13 1 0 0.594374 -1.311363 -0.875252 14 1 0 2.077471 -1.269960 -1.807241 15 6 0 1.514832 0.666961 -1.058911 16 1 0 1.021013 1.185640 -1.856447 17 6 0 2.175986 1.214458 -0.043902 18 1 0 2.318750 2.265506 0.130508 19 6 0 2.380993 -1.031295 0.313315 20 1 0 2.618788 -1.995252 0.721089 21 6 0 2.718371 0.148189 0.817811 22 1 0 3.287513 0.324096 1.711514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4304754 0.7342401 0.7065011 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 468.9291493736 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003662 0.002899 0.000433 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.604305439 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0006 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 0.002433804 -0.000914166 0.000627993 2 1 -0.000230165 0.000265812 -0.000329296 3 1 0.000800246 -0.000421830 0.000659644 4 6 -0.000288943 -0.002798745 -0.005000257 5 1 0.002503359 0.001961084 0.000919187 6 6 -0.001406563 -0.000288159 0.000793913 7 1 0.000445028 0.000802865 0.000087604 8 6 -0.001830838 0.001102369 0.007014118 9 1 -0.000457771 0.000145065 -0.000281006 10 6 0.000780777 0.002353109 -0.003771344 11 1 0.000317007 -0.000421869 -0.000420910 12 6 -0.001090670 -0.001559616 -0.004238073 13 1 -0.002969262 -0.001986937 0.003860533 14 1 0.000446625 0.000781924 0.000154754 15 6 0.000005329 0.002100787 -0.001461012 16 1 0.000969464 -0.000219763 0.000483775 17 6 -0.001150666 -0.002252275 0.001729897 18 1 0.000376470 0.000061924 -0.000118235 19 6 0.002361731 -0.000113425 -0.002327751 20 1 -0.000582407 -0.000071563 -0.000445135 21 6 -0.000875861 0.001363070 0.002491332 22 1 -0.000556695 0.000110340 -0.000429732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007014118 RMS 0.001822639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002954399 RMS 0.000871024 Search for a local minimum. Step number 25 out of a maximum of 132 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 24 25 DE= -1.15D-03 DEPred=-1.05D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D+00 1.1855D+00 Trust test= 1.10D+00 RLast= 3.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00384 0.00583 0.01219 0.01318 0.01412 Eigenvalues --- 0.01487 0.01820 0.01834 0.01874 0.02060 Eigenvalues --- 0.02215 0.02284 0.03217 0.04443 0.05132 Eigenvalues --- 0.05613 0.06018 0.06253 0.06970 0.08005 Eigenvalues --- 0.08782 0.10741 0.12355 0.15343 0.15881 Eigenvalues --- 0.15967 0.15994 0.16010 0.16021 0.16091 Eigenvalues --- 0.16496 0.18033 0.20629 0.21169 0.24523 Eigenvalues --- 0.25085 0.27115 0.29139 0.30479 0.31697 Eigenvalues --- 0.32014 0.32509 0.33969 0.34737 0.34907 Eigenvalues --- 0.34943 0.34985 0.35057 0.35092 0.35130 Eigenvalues --- 0.35241 0.36260 0.36975 0.38717 0.43047 Eigenvalues --- 0.46795 0.49024 0.49812 0.49999 0.50000 Eigenvalues --- 0.50000 0.50000 0.50941 0.59188 0.71771 Eigenvalues --- 1.19448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-2.28432467D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20078 -0.20078 Iteration 1 RMS(Cart)= 0.02981880 RMS(Int)= 0.00036533 Iteration 2 RMS(Cart)= 0.00038101 RMS(Int)= 0.00012495 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.84932 0.00040 0.01044 0.01794 0.02819 -0.82112 Y4 -2.52946 -0.00014 0.00801 0.01206 0.01986 -2.50960 Z4 -2.28454 -0.00173 0.00123 -0.00380 -0.00254 -2.28708 X8 -0.68398 0.00084 0.01134 0.02251 0.03393 -0.65005 Y8 -3.85195 0.00032 0.00094 0.00242 0.00349 -3.84847 Z8 1.92215 0.00196 -0.00378 -0.00038 -0.00405 1.91810 X15 -6.67572 -0.00014 -0.00532 -0.00818 -0.01350 -6.68922 Y15 -7.27250 0.00096 -0.00208 0.00287 0.00093 -7.27157 Z15 -0.44291 -0.00113 0.00665 0.00963 0.01605 -0.42686 X17 -8.41816 -0.00110 -0.01645 -0.03227 -0.04862 -8.46679 Y17 -5.76597 -0.00114 -0.00688 -0.01735 -0.02427 -5.79024 Z17 0.55946 0.00089 -0.00411 -0.00544 -0.00946 0.55001 R1 2.05894 0.00010 -0.00061 -0.00034 -0.00095 2.05799 R2 2.05511 -0.00076 0.00029 0.00150 0.00179 2.05690 R3 2.83795 0.00154 -0.00097 0.00184 0.00091 2.83886 R4 2.84287 -0.00091 0.00050 0.00188 0.00236 2.84523 R5 2.03119 -0.00060 0.00052 -0.00146 -0.00095 2.03024 R6 2.51511 -0.00238 -0.00002 -0.00261 -0.00256 2.51255 R7 5.34637 0.00235 0.04779 0.07550 0.12338 5.46975 R8 2.03107 -0.00018 0.00037 -0.00108 -0.00071 2.03036 R9 2.79388 -0.00114 0.00210 -0.00150 0.00052 2.79439 R10 2.03046 -0.00022 0.00045 -0.00081 -0.00036 2.03010 R11 2.50619 0.00254 -0.00240 0.00520 0.00267 2.50885 R12 2.02887 0.00035 -0.00070 0.00180 0.00110 2.02997 R13 2.06355 -0.00223 0.00149 -0.00972 -0.00808 2.05547 R14 2.06328 -0.00082 0.00034 -0.00021 0.00013 2.06341 R15 2.84550 0.00005 -0.00179 -0.00333 -0.00493 2.84056 R16 2.84603 -0.00016 0.00019 0.00003 0.00030 2.84634 R17 2.02558 0.00089 -0.00029 0.00201 0.00171 2.02729 R18 2.03135 -0.00023 -0.00001 -0.00087 -0.00088 2.03046 R19 2.78609 0.00107 0.00094 0.00215 0.00302 2.78911 R20 2.02830 0.00045 -0.00026 0.00051 0.00025 2.02855 R21 2.50666 0.00288 -0.00121 0.00509 0.00390 2.51056 R22 2.02965 0.00040 -0.00021 0.00122 0.00101 2.03066 A1 1.87189 0.00024 0.00085 -0.00001 0.00091 1.87280 A2 1.95605 -0.00041 0.00184 0.00306 0.00484 1.96088 A3 1.94272 -0.00035 0.00225 0.00843 0.01064 1.95337 A4 1.94944 -0.00027 -0.00160 -0.00260 -0.00429 1.94514 A5 1.96606 -0.00085 -0.00207 -0.01072 -0.01287 1.95319 A6 1.77908 0.00163 -0.00129 0.00192 0.00066 1.77974 A7 2.15747 0.00053 0.00138 0.00269 0.00336 2.16083 A8 1.92016 -0.00057 0.00102 0.00127 0.00209 1.92224 A9 1.69475 -0.00005 0.00155 -0.00727 -0.00590 1.68885 A10 2.20262 0.00013 -0.00166 -0.00050 -0.00279 2.19983 A11 1.44390 0.00088 0.01210 0.04431 0.05648 1.50038 A12 1.52152 0.00019 -0.00806 -0.00039 -0.00843 1.51309 A13 2.20679 -0.00037 -0.00028 0.00034 -0.00010 2.20669 A14 1.90287 0.00018 -0.00045 -0.00175 -0.00213 1.90075 A15 2.17306 0.00020 0.00065 0.00215 0.00264 2.17570 A16 2.15641 0.00105 -0.00063 0.00086 0.00014 2.15655 A17 1.92741 -0.00295 0.00217 -0.00619 -0.00410 1.92331 A18 2.19918 0.00190 -0.00119 0.00539 0.00411 2.20330 A19 1.89524 0.00171 -0.00113 0.00468 0.00345 1.89870 A20 2.18230 -0.00143 0.00171 -0.00490 -0.00319 2.17911 A21 2.20562 -0.00028 -0.00054 0.00031 -0.00024 2.20538 A22 1.86232 0.00042 -0.00679 0.00067 -0.00613 1.85619 A23 1.98880 -0.00189 0.00584 -0.01292 -0.00704 1.98176 A24 1.95161 0.00041 0.00618 0.00852 0.01454 1.96615 A25 1.93419 0.00054 -0.00171 0.00143 -0.00031 1.93388 A26 1.93958 -0.00007 -0.00293 0.00265 -0.00027 1.93931 A27 1.78898 0.00058 -0.00011 -0.00014 -0.00035 1.78863 A28 2.40881 0.00203 -0.01564 -0.00425 -0.01960 2.38921 A29 2.16226 -0.00029 0.00011 -0.00229 -0.00223 2.16003 A30 1.90908 0.00040 0.00107 0.00347 0.00424 1.91332 A31 2.21174 -0.00011 -0.00107 -0.00126 -0.00238 2.20936 A32 2.20513 -0.00012 0.00097 0.00108 0.00202 2.20715 A33 1.90856 -0.00011 -0.00139 -0.00170 -0.00319 1.90537 A34 2.16936 0.00024 0.00042 0.00092 0.00130 2.17066 A35 2.15762 0.00044 -0.00081 0.00038 -0.00058 2.15704 A36 1.91400 -0.00051 -0.00005 -0.00074 -0.00073 1.91327 A37 2.21147 0.00008 0.00085 0.00067 0.00136 2.21284 A38 1.90416 -0.00036 0.00052 -0.00091 -0.00038 1.90377 A39 2.16861 0.00061 -0.00138 0.00117 -0.00023 2.16837 A40 2.21040 -0.00025 0.00086 -0.00019 0.00064 2.21104 D1 -1.14126 0.00118 0.01471 0.05641 0.07123 -1.07003 D2 2.07815 0.00000 0.00707 0.01057 0.01764 2.09579 D3 -2.64168 0.00011 -0.00088 0.00766 0.00671 -2.63497 D4 0.95979 0.00101 0.01597 0.05670 0.07275 1.03254 D5 -2.10399 -0.00017 0.00833 0.01086 0.01916 -2.08483 D6 -0.54064 -0.00006 0.00039 0.00795 0.00823 -0.53241 D7 3.06303 0.00083 0.01196 0.04395 0.05598 3.11901 D8 -0.00075 -0.00035 0.00432 -0.00189 0.00239 0.00164 D9 1.56260 -0.00024 -0.00362 -0.00480 -0.00854 1.55406 D10 1.03774 -0.00013 -0.00258 0.00380 0.00117 1.03891 D11 -2.08461 0.00015 -0.01142 0.00069 -0.01077 -2.09538 D12 -1.06554 0.00041 -0.00385 0.00528 0.00148 -1.06406 D13 2.09529 0.00069 -0.01269 0.00218 -0.01047 2.08483 D14 3.12606 0.00016 -0.00012 0.01239 0.01227 3.13833 D15 0.00370 0.00044 -0.00896 0.00929 0.00033 0.00403 D16 3.10784 0.00064 -0.00259 0.02015 0.01748 3.12532 D17 -0.00212 0.00015 0.00132 -0.00532 -0.00403 -0.00615 D18 0.04656 -0.00060 -0.01073 -0.02734 -0.03794 0.00862 D19 -3.06340 -0.00110 -0.00682 -0.05281 -0.05945 -3.12285 D20 1.42302 0.00062 -0.00134 0.02804 0.02684 1.44985 D21 -1.68694 0.00012 0.00257 0.00257 0.00533 -1.68161 D22 0.28518 0.00094 0.00156 0.02892 0.03069 0.31586 D23 -1.86380 0.00035 -0.00017 0.02278 0.02252 -1.84127 D24 2.20206 0.00039 0.00166 0.03021 0.03194 2.23400 D25 0.00460 0.00016 -0.00735 0.01156 0.00429 0.00889 D26 -3.13009 0.00003 -0.00203 -0.00057 -0.00256 -3.13265 D27 -3.10611 -0.00032 -0.00353 -0.01327 -0.01669 -3.12280 D28 0.04239 -0.00044 0.00179 -0.02540 -0.02354 0.01885 D29 -0.00507 -0.00038 0.01012 -0.01274 -0.00266 -0.00773 D30 3.12950 -0.00026 0.00468 -0.00043 0.00431 3.13381 D31 -3.12685 -0.00008 0.00098 -0.01587 -0.01494 3.14140 D32 0.00773 0.00005 -0.00446 -0.00356 -0.00797 -0.00025 D33 -3.04795 0.00059 0.00506 -0.00897 -0.00393 -3.05188 D34 -0.90748 0.00037 0.00186 -0.01495 -0.01312 -0.92059 D35 1.11109 0.00016 0.00931 -0.01779 -0.00829 1.10281 D36 -1.04352 0.00035 0.00404 0.01983 0.02385 -1.01966 D37 2.11268 0.00034 0.01436 0.02588 0.04027 2.15295 D38 1.05710 -0.00003 -0.00189 0.01271 0.01081 1.06791 D39 -2.06989 -0.00004 0.00844 0.01876 0.02723 -2.04266 D40 3.12781 0.00046 -0.00619 0.01637 0.01016 3.13797 D41 0.00081 0.00045 0.00414 0.02241 0.02658 0.02740 D42 0.99052 0.00128 -0.01308 0.01695 0.00371 0.99423 D43 -2.13704 0.00117 -0.01265 -0.00622 -0.01900 -2.15604 D44 -1.08851 0.00052 -0.00670 0.00864 0.00194 -1.08656 D45 2.06712 0.00041 -0.00626 -0.01453 -0.02077 2.04635 D46 3.12778 -0.00040 -0.00325 0.00583 0.00263 3.13040 D47 0.00022 -0.00051 -0.00281 -0.01734 -0.02008 -0.01987 D48 3.12330 -0.00002 -0.00381 -0.00067 -0.00449 3.11881 D49 -0.00147 -0.00024 -0.00397 -0.01950 -0.02348 -0.02495 D50 -0.00318 -0.00003 0.00693 0.00561 0.01251 0.00933 D51 -3.12794 -0.00025 0.00676 -0.01323 -0.00648 -3.13442 D52 0.00164 -0.00010 0.00216 0.00818 0.01031 0.01195 D53 -3.13287 0.00000 0.00381 -0.00323 0.00053 -3.13234 D54 -3.12355 -0.00031 0.00199 -0.01019 -0.00820 -3.13175 D55 0.02513 -0.00021 0.00364 -0.02159 -0.01798 0.00714 D56 -0.00107 0.00040 0.00065 0.00686 0.00745 0.00638 D57 3.13323 0.00029 -0.00105 0.01862 0.01753 -3.13243 D58 -3.12809 0.00028 0.00111 -0.01720 -0.01615 3.13895 D59 0.00621 0.00017 -0.00058 -0.00544 -0.00607 0.00014 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.110939 0.001800 NO RMS Displacement 0.029761 0.001200 NO Predicted change in Energy=-4.507850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023597 -1.019723 0.136846 2 1 0 -0.813305 -0.000375 0.457338 3 1 0 -2.105156 -1.142137 0.135761 4 6 0 -0.434519 -1.328025 -1.210271 5 1 0 -0.701073 -0.808796 -2.112267 6 6 0 0.423227 -2.339377 -1.114164 7 1 0 0.980966 -2.781701 -1.918936 8 6 0 -0.343992 -2.036520 1.015015 9 1 0 -0.518269 -2.119716 2.071797 10 6 0 0.485330 -2.782635 0.295200 11 1 0 1.105379 -3.579792 0.661273 12 6 0 -3.410758 -3.577739 -1.698920 13 1 0 -2.405404 -3.294306 -2.002287 14 1 0 -3.668427 -4.465509 -2.280069 15 6 0 -3.539781 -3.847950 -0.225884 16 1 0 -2.967442 -4.589844 0.296528 17 6 0 -4.480430 -3.064065 0.291052 18 1 0 -4.806579 -3.047843 1.314702 19 6 0 -4.414696 -2.476262 -1.916969 20 1 0 -4.592931 -2.015252 -2.869870 21 6 0 -5.024218 -2.194783 -0.770560 22 1 0 -5.793111 -1.460226 -0.615794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089040 0.000000 3 H 1.088465 1.753827 0.000000 4 C 1.502261 2.164961 2.153459 0.000000 5 H 2.281889 2.696110 2.671366 1.074358 0.000000 6 C 2.323750 3.077266 3.064053 1.329586 2.145446 7 H 3.368840 4.074539 4.053900 2.149181 2.599805 8 C 1.505630 2.162671 2.162107 2.337105 3.378565 9 H 2.282406 2.680509 2.687397 3.377241 4.388429 10 C 2.325896 3.074689 3.070386 2.286581 3.331589 11 H 3.370685 4.066346 4.065201 3.308235 4.316736 12 C 3.951205 4.918714 3.317048 3.762711 3.896190 13 H 3.414529 4.408460 3.048480 2.894467 3.015725 14 H 4.970920 5.965110 4.396004 4.631030 4.712207 15 C 3.802844 4.764903 3.083887 4.118458 4.566526 16 H 4.068144 5.072415 3.557537 4.396090 5.023449 17 C 4.019056 4.781386 3.059387 4.651581 5.014551 18 H 4.451019 5.095917 3.509887 5.333683 5.797640 19 C 4.223649 4.973667 3.365645 4.202342 4.075485 20 H 4.771956 5.423617 3.998147 4.529784 4.144401 21 C 4.267215 4.904584 3.232709 4.691477 4.733996 22 H 4.848585 5.299173 3.777172 5.393087 5.347209 6 7 8 9 10 6 C 0.000000 7 H 1.074422 0.000000 8 C 2.283364 3.304373 0.000000 9 H 3.329416 4.314149 1.074282 0.000000 10 C 1.478730 2.268933 1.327627 2.145452 0.000000 11 H 2.270713 2.703685 2.146508 2.599545 1.074212 12 C 4.071232 4.468705 4.375597 4.970979 4.448394 13 H 3.114772 3.425961 3.864654 4.641023 3.727814 14 H 4.756197 4.958072 5.273465 5.862165 5.168924 15 C 4.332467 4.943730 3.877393 4.170811 4.196182 16 H 4.307121 4.875202 3.730707 3.905325 3.897132 17 C 5.152248 5.898358 4.323203 4.445398 4.973730 18 H 5.809664 6.634978 4.585550 4.452439 5.395741 19 C 4.905990 5.404301 5.035924 5.587443 5.384961 20 H 5.324417 5.706142 5.757280 6.405768 6.032850 21 C 5.460186 6.142107 5.011770 5.328058 5.642387 22 H 6.297947 7.023717 5.717040 5.956679 6.480547 11 12 13 14 15 11 H 0.000000 12 C 5.095686 0.000000 13 H 4.416067 1.087706 0.000000 14 H 5.676726 1.091908 1.744737 0.000000 15 C 4.736715 1.503162 2.179206 2.148861 0.000000 16 H 4.212020 2.280942 2.697935 2.673142 1.072797 17 C 5.621770 2.316905 3.101314 3.038759 1.329105 18 H 5.971699 3.363187 4.102293 4.028343 2.149036 19 C 6.191635 1.506216 2.171113 2.155426 2.346651 20 H 6.883858 2.282547 2.678424 2.684461 3.385051 21 C 6.445181 2.318981 3.095851 3.045157 2.287616 22 H 7.328890 3.366397 4.094237 4.039285 3.306169 16 17 18 19 20 16 H 0.000000 17 C 2.148759 0.000000 18 H 2.607081 1.074475 0.000000 19 C 3.385460 2.285867 3.305144 0.000000 20 H 4.392814 3.332281 4.315383 1.073461 0.000000 21 C 3.332465 1.475932 2.263492 1.328533 2.150661 22 H 4.314075 2.262255 2.687115 2.150677 2.613302 21 22 21 C 0.000000 22 H 1.074580 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.498310 0.300225 1.234432 2 1 0 -1.945406 0.452682 2.215692 3 1 0 -0.428085 0.470509 1.336301 4 6 0 -1.786910 -1.066334 0.681246 5 1 0 -1.475502 -1.980088 1.152758 6 6 0 -2.444781 -0.964668 -0.469696 7 1 0 -2.768329 -1.777287 -1.093674 8 6 0 -2.112880 1.195516 0.191514 9 1 0 -2.104553 2.268170 0.250036 10 6 0 -2.656867 0.466462 -0.775519 11 1 0 -3.169485 0.839497 -1.642698 12 6 0 1.595777 -0.827015 -0.949137 13 1 0 0.619988 -1.305859 -0.908537 14 1 0 2.107598 -1.245404 -1.818190 15 6 0 1.525871 0.671703 -1.041080 16 1 0 1.023113 1.197844 -1.829308 17 6 0 2.204380 1.212833 -0.034440 18 1 0 2.346729 2.261970 0.148708 19 6 0 2.398689 -1.038948 0.307487 20 1 0 2.643917 -2.007823 0.699231 21 6 0 2.745500 0.137096 0.818997 22 1 0 3.327202 0.304568 1.706859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318082 0.7220395 0.6947649 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 467.5438062343 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000726 0.000563 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.604898779 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0006 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 0.000659826 -0.002767790 0.000528611 2 1 0.000193012 0.000086586 -0.000251746 3 1 0.000920270 0.000345030 0.000475673 4 6 0.001161355 0.000562074 -0.004740308 5 1 0.000373839 0.000791620 0.000558282 6 6 -0.000216059 0.000008018 0.002407817 7 1 0.000398359 0.000364444 0.000056634 8 6 -0.000437947 0.001203178 0.004286326 9 1 -0.000050936 0.000141465 -0.000210467 10 6 -0.000398894 0.000965022 -0.002527098 11 1 -0.000035462 -0.000218651 -0.000371685 12 6 -0.001240082 -0.001029110 -0.003241338 13 1 -0.000568367 0.000290910 0.002314860 14 1 -0.000204096 0.000745794 0.000402825 15 6 -0.001514082 -0.001695058 0.000393085 16 1 0.000671768 0.000174845 0.000215760 17 6 0.000428050 0.000503472 0.000465700 18 1 0.000197304 -0.000052376 0.000087033 19 6 0.000544490 -0.000683232 -0.000972909 20 1 -0.000362536 0.000314507 -0.000117129 21 6 -0.000542909 -0.000128712 0.000795577 22 1 0.000023097 0.000077963 -0.000555503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740308 RMS 0.001219570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821614 RMS 0.000582620 Search for a local minimum. Step number 26 out of a maximum of 132 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 24 25 26 DE= -5.93D-04 DEPred=-4.51D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D+00 7.1852D-01 Trust test= 1.32D+00 RLast= 2.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00408 0.00486 0.01215 0.01227 0.01441 Eigenvalues --- 0.01518 0.01818 0.01837 0.01883 0.02020 Eigenvalues --- 0.02207 0.02249 0.03223 0.04493 0.05002 Eigenvalues --- 0.05639 0.06139 0.06323 0.06736 0.08000 Eigenvalues --- 0.08738 0.10782 0.12274 0.15429 0.15896 Eigenvalues --- 0.15981 0.16003 0.16011 0.16033 0.16096 Eigenvalues --- 0.16450 0.18149 0.20423 0.21925 0.24114 Eigenvalues --- 0.25509 0.26563 0.29160 0.30463 0.31748 Eigenvalues --- 0.31925 0.32591 0.33984 0.34583 0.34906 Eigenvalues --- 0.34943 0.34993 0.35047 0.35100 0.35121 Eigenvalues --- 0.35230 0.35889 0.36475 0.38858 0.43024 Eigenvalues --- 0.46796 0.48972 0.49796 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.51005 0.58416 0.71615 Eigenvalues --- 1.19358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-1.08598008D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42067 -0.33356 -0.08711 Iteration 1 RMS(Cart)= 0.03598967 RMS(Int)= 0.00032035 Iteration 2 RMS(Cart)= 0.00048877 RMS(Int)= 0.00011191 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.82112 0.00056 0.01639 0.00777 0.02405 -0.79707 Y4 -2.50960 0.00046 0.01183 0.00926 0.02088 -2.48872 Z4 -2.28708 -0.00131 -0.00053 -0.00452 -0.00506 -2.29214 X8 -0.65005 0.00080 0.01919 0.01461 0.03384 -0.61621 Y8 -3.84847 0.00016 0.00188 0.00005 0.00205 -3.84642 Z8 1.91810 0.00140 -0.00334 0.00315 -0.00009 1.91801 X15 -6.68922 -0.00070 -0.00799 -0.00588 -0.01385 -6.70306 Y15 -7.27157 -0.00014 -0.00051 -0.00377 -0.00408 -7.27565 Z15 -0.42686 -0.00042 0.00964 0.00773 0.01711 -0.40975 X17 -8.46679 -0.00066 -0.02759 -0.01650 -0.04405 -8.51083 Y17 -5.79024 -0.00047 -0.01319 -0.00555 -0.01885 -5.80909 Z17 0.55001 0.00033 -0.00576 -0.00636 -0.01196 0.53805 R1 2.05799 0.00004 -0.00067 0.00016 -0.00051 2.05748 R2 2.05690 -0.00095 0.00088 -0.00055 0.00034 2.05724 R3 2.83886 0.00097 -0.00004 0.00166 0.00166 2.84052 R4 2.84523 -0.00105 0.00121 -0.00002 0.00118 2.84641 R5 2.03024 -0.00018 -0.00017 -0.00035 -0.00053 2.02972 R6 2.51255 -0.00079 -0.00109 -0.00063 -0.00164 2.51091 R7 5.46975 0.00144 0.07264 0.03708 0.10980 5.57955 R8 2.03036 0.00001 -0.00014 0.00023 0.00009 2.03045 R9 2.79439 -0.00114 0.00113 -0.00241 -0.00137 2.79303 R10 2.03010 -0.00021 0.00004 -0.00083 -0.00078 2.02931 R11 2.50885 0.00094 0.00008 0.00021 0.00016 2.50901 R12 2.02997 0.00002 0.00016 0.00002 0.00018 2.03015 R13 2.05547 0.00021 -0.00276 0.00031 -0.00233 2.05314 R14 2.06341 -0.00077 0.00020 -0.00170 -0.00150 2.06191 R15 2.84056 0.00083 -0.00285 0.00405 0.00138 2.84194 R16 2.84634 -0.00045 0.00021 0.00055 0.00083 2.84717 R17 2.02729 0.00034 0.00059 0.00037 0.00096 2.02825 R18 2.03046 0.00002 -0.00038 0.00010 -0.00028 2.03018 R19 2.78911 0.00056 0.00168 0.00209 0.00369 2.79280 R20 2.02855 0.00030 -0.00001 0.00052 0.00051 2.02906 R21 2.51056 0.00053 0.00112 -0.00126 -0.00016 2.51040 R22 2.03066 -0.00004 0.00034 -0.00052 -0.00018 2.03048 A1 1.87280 0.00017 0.00075 -0.00189 -0.00109 1.87171 A2 1.96088 -0.00071 0.00283 -0.00617 -0.00339 1.95749 A3 1.95337 -0.00040 0.00545 -0.00135 0.00409 1.95746 A4 1.94514 -0.00002 -0.00250 0.00387 0.00132 1.94646 A5 1.95319 -0.00057 -0.00631 0.00070 -0.00567 1.94752 A6 1.77974 0.00153 -0.00028 0.00508 0.00484 1.78458 A7 2.16083 0.00033 0.00201 -0.00017 0.00127 2.16210 A8 1.92224 -0.00129 0.00132 -0.00551 -0.00440 1.91784 A9 1.68885 -0.00007 -0.00181 -0.00794 -0.00992 1.67894 A10 2.19983 0.00097 -0.00190 0.00590 0.00335 2.20318 A11 1.50038 0.00034 0.02901 0.00947 0.03852 1.53890 A12 1.51309 0.00020 -0.00704 0.00644 -0.00063 1.51246 A13 2.20669 -0.00029 -0.00017 -0.00092 -0.00122 2.20547 A14 1.90075 0.00050 -0.00109 0.00305 0.00206 1.90281 A15 2.17570 -0.00022 0.00139 -0.00207 -0.00081 2.17490 A16 2.15655 0.00076 -0.00021 0.00157 0.00124 2.15780 A17 1.92331 -0.00182 -0.00078 -0.00496 -0.00581 1.91749 A18 2.20330 0.00106 0.00121 0.00345 0.00455 2.20785 A19 1.89870 0.00108 0.00096 0.00241 0.00331 1.90200 A20 2.17911 -0.00091 -0.00060 -0.00323 -0.00381 2.17529 A21 2.20538 -0.00017 -0.00034 0.00082 0.00051 2.20589 A22 1.85619 0.00078 -0.00553 0.00729 0.00179 1.85798 A23 1.98176 -0.00150 -0.00043 -0.00244 -0.00282 1.97894 A24 1.96615 0.00033 0.00880 0.00273 0.01136 1.97751 A25 1.93388 0.00018 -0.00087 -0.00208 -0.00300 1.93087 A26 1.93931 -0.00048 -0.00138 -0.00679 -0.00818 1.93114 A27 1.78863 0.00064 -0.00020 0.00051 0.00028 1.78891 A28 2.38921 0.00150 -0.01503 0.00712 -0.00774 2.38147 A29 2.16003 0.00018 -0.00089 0.00061 -0.00028 2.15975 A30 1.91332 -0.00051 0.00225 -0.00101 0.00094 1.91427 A31 2.20936 0.00035 -0.00146 0.00104 -0.00042 2.20894 A32 2.20715 -0.00024 0.00127 -0.00074 0.00050 2.20765 A33 1.90537 0.00011 -0.00195 -0.00038 -0.00236 1.90301 A34 2.17066 0.00014 0.00073 0.00112 0.00182 2.17248 A35 2.15704 0.00059 -0.00059 0.00250 0.00180 2.15884 A36 1.91327 -0.00040 -0.00033 -0.00033 -0.00056 1.91271 A37 2.21284 -0.00019 0.00094 -0.00215 -0.00132 2.21152 A38 1.90377 0.00018 0.00006 0.00148 0.00155 1.90532 A39 2.16837 0.00048 -0.00070 0.00238 0.00167 2.17004 A40 2.21104 -0.00066 0.00064 -0.00384 -0.00321 2.20783 D1 -1.07003 0.00042 0.03634 0.01212 0.04852 -1.02151 D2 2.09579 -0.00002 0.01049 0.00262 0.01313 2.10892 D3 -2.63497 0.00002 0.00244 0.00601 0.00840 -2.62657 D4 1.03254 0.00013 0.03753 0.00813 0.04568 1.07822 D5 -2.08483 -0.00030 0.01167 -0.00137 0.01030 -2.07453 D6 -0.53241 -0.00027 0.00363 0.00202 0.00557 -0.52684 D7 3.11901 0.00033 0.02874 0.01366 0.04243 -3.12175 D8 0.00164 -0.00011 0.00288 0.00416 0.00704 0.00868 D9 1.55406 -0.00007 -0.00516 0.00754 0.00231 1.55637 D10 1.03891 0.00000 -0.00063 0.00425 0.00356 1.04247 D11 -2.09538 0.00003 -0.00949 -0.00351 -0.01301 -2.10840 D12 -1.06406 0.00047 -0.00105 0.00713 0.00609 -1.05797 D13 2.08483 0.00050 -0.00991 -0.00062 -0.01048 2.07434 D14 3.13833 -0.00013 0.00511 -0.00068 0.00441 -3.14044 D15 0.00403 -0.00010 -0.00375 -0.00844 -0.01216 -0.00813 D16 3.12532 0.00029 0.00623 0.00720 0.01335 3.13866 D17 -0.00615 0.00026 -0.00112 0.00103 -0.00012 -0.00627 D18 0.00862 -0.00015 -0.02062 -0.00245 -0.02303 -0.01442 D19 -3.12285 -0.00018 -0.02797 -0.00863 -0.03650 3.12384 D20 1.44985 0.00027 0.01071 0.01322 0.02403 1.47389 D21 -1.68161 0.00024 0.00336 0.00704 0.01057 -1.67104 D22 0.31586 0.00071 0.01359 -0.00814 0.00564 0.32150 D23 -1.84127 0.00035 0.00940 -0.00892 0.00055 -1.84072 D24 2.23400 -0.00056 0.01415 -0.01286 0.00135 2.23535 D25 0.00889 -0.00032 -0.00138 -0.00665 -0.00802 0.00087 D26 -3.13265 -0.00012 -0.00196 -0.00537 -0.00735 -3.14000 D27 -3.12280 -0.00034 -0.00855 -0.01270 -0.02119 3.13920 D28 0.01885 -0.00015 -0.00912 -0.01142 -0.02052 -0.00167 D29 -0.00773 0.00025 0.00327 0.00940 0.01263 0.00490 D30 3.13381 0.00005 0.00384 0.00810 0.01195 -3.13743 D31 3.14140 0.00028 -0.00586 0.00140 -0.00452 3.13688 D32 -0.00025 0.00008 -0.00529 0.00010 -0.00520 -0.00545 D33 -3.05188 0.00039 0.00054 0.02284 0.02339 -3.02849 D34 -0.92059 0.00023 -0.00471 0.02381 0.01912 -0.90147 D35 1.10281 0.00025 0.00055 0.02469 0.02541 1.12822 D36 -1.01966 0.00023 0.01179 0.01487 0.02659 -0.99307 D37 2.15295 -0.00030 0.02317 -0.00611 0.01700 2.16995 D38 1.06791 0.00033 0.00373 0.02110 0.02483 1.09275 D39 -2.04266 -0.00020 0.01512 0.00012 0.01524 -2.02742 D40 3.13797 0.00021 0.00159 0.01253 0.01412 -3.13110 D41 0.02740 -0.00032 0.01298 -0.00846 0.00452 0.03192 D42 0.99423 0.00099 -0.00411 0.00194 -0.00232 0.99191 D43 -2.15604 0.00120 -0.01348 0.00458 -0.00904 -2.16508 D44 -1.08656 0.00010 -0.00209 -0.00451 -0.00656 -1.09313 D45 2.04635 0.00031 -0.01145 -0.00186 -0.01328 2.03307 D46 3.13040 -0.00025 -0.00030 0.00076 0.00050 3.13091 D47 -0.01987 -0.00003 -0.00967 0.00340 -0.00622 -0.02608 D48 3.11881 0.00028 -0.00354 0.00962 0.00608 3.12489 D49 -0.02495 0.00053 -0.01160 0.01017 -0.00142 -0.02637 D50 0.00933 -0.00027 0.00827 -0.01210 -0.00386 0.00547 D51 -3.13442 -0.00001 0.00021 -0.01155 -0.01136 3.13740 D52 0.01195 -0.00055 0.00528 -0.00800 -0.00274 0.00921 D53 -3.13234 -0.00014 0.00188 -0.00310 -0.00125 -3.13360 D54 -3.13175 -0.00030 -0.00259 -0.00747 -0.01006 3.14138 D55 0.00714 0.00011 -0.00599 -0.00257 -0.00857 -0.00143 D56 0.00638 0.00033 0.00342 0.00228 0.00566 0.01204 D57 -3.13243 -0.00009 0.00692 -0.00278 0.00412 -3.12830 D58 3.13895 0.00056 -0.00631 0.00506 -0.00129 3.13765 D59 0.00014 0.00014 -0.00281 0.00000 -0.00283 -0.00269 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.161744 0.001800 NO RMS Displacement 0.036096 0.001200 NO Predicted change in Energy=-2.168714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014639 -1.023702 0.136846 2 1 0 -0.819953 -0.001608 0.457539 3 1 0 -2.094473 -1.161903 0.137386 4 6 0 -0.421792 -1.316976 -1.212948 5 1 0 -0.666048 -0.771648 -2.105474 6 6 0 0.439947 -2.323980 -1.118931 7 1 0 1.011178 -2.750791 -1.922680 8 6 0 -0.326084 -2.035436 1.014967 9 1 0 -0.504539 -2.126718 2.069961 10 6 0 0.500581 -2.776512 0.286787 11 1 0 1.120554 -3.577839 0.644060 12 6 0 -3.427802 -3.614197 -1.697304 13 1 0 -2.425842 -3.333493 -2.009884 14 1 0 -3.682843 -4.518245 -2.252446 15 6 0 -3.547108 -3.850107 -0.216830 16 1 0 -2.951007 -4.560393 0.323671 17 6 0 -4.503738 -3.074041 0.284723 18 1 0 -4.823566 -3.035747 1.309624 19 6 0 -4.451691 -2.535687 -1.939135 20 1 0 -4.642685 -2.100843 -2.902117 21 6 0 -5.067212 -2.242157 -0.799070 22 1 0 -5.851826 -1.520643 -0.663728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088772 0.000000 3 H 1.088642 1.753050 0.000000 4 C 1.503137 2.163158 2.155299 0.000000 5 H 2.283209 2.680613 2.687586 1.074080 0.000000 6 C 2.320241 3.076690 3.058111 1.328718 2.146213 7 H 3.365771 4.071424 4.051359 2.147777 2.600675 8 C 1.506257 2.165892 2.158798 2.342851 3.383768 9 H 2.283370 2.686165 2.682090 3.382310 4.392785 10 C 2.321791 3.077834 3.059999 2.286967 3.332179 11 H 3.367481 4.073057 4.053377 3.307387 4.315854 12 C 3.987245 4.949245 3.340299 3.814173 3.984215 13 H 3.454718 4.446180 3.071869 2.952569 3.109511 14 H 5.003985 5.995013 4.415796 4.686484 4.812447 15 C 3.811437 4.764777 3.076046 4.144467 4.619999 16 H 4.036411 5.034068 3.509714 4.390658 5.047413 17 C 4.049638 4.799998 3.079372 4.689624 5.073649 18 H 4.464488 5.095190 3.511891 5.356599 5.837293 19 C 4.290585 5.035387 3.428658 4.272317 4.179784 20 H 4.853684 5.505211 4.075974 4.613424 4.267908 21 C 4.334042 4.963701 3.298647 4.754701 4.820719 22 H 4.928107 5.374425 3.858520 5.461537 5.434327 6 7 8 9 10 6 C 0.000000 7 H 1.074469 0.000000 8 C 2.285516 3.306021 0.000000 9 H 3.331666 4.316022 1.073867 0.000000 10 C 1.478007 2.267843 1.327711 2.147606 0.000000 11 H 2.267934 2.698912 2.146938 2.603819 1.074307 12 C 4.118089 4.527782 4.412432 4.995032 4.480014 13 H 3.166332 3.487155 3.904313 4.668281 3.761499 14 H 4.805940 5.026577 5.301714 5.874030 5.194457 15 C 4.363423 4.989629 3.896839 4.178123 4.217823 16 H 4.310594 4.900986 3.707225 3.867494 3.885493 17 C 5.193540 5.949068 4.366320 4.480858 5.013157 18 H 5.840296 6.676318 4.616794 4.478665 5.427701 19 C 4.964442 5.467128 5.098785 5.640932 5.434862 20 H 5.390982 5.774764 5.829311 6.468886 6.089238 21 C 5.517047 6.202260 5.080527 5.390979 5.697801 22 H 6.359164 7.085128 5.798004 6.036046 6.544750 11 12 13 14 15 11 H 0.000000 12 C 5.115745 0.000000 13 H 4.436220 1.086474 0.000000 14 H 5.687420 1.091116 1.744284 0.000000 15 C 4.754191 1.503892 2.176964 2.146757 0.000000 16 H 4.200675 2.281877 2.688227 2.678385 1.073306 17 C 5.658233 2.319016 3.106475 3.032626 1.330029 18 H 6.005781 3.365171 4.105712 4.023356 2.150021 19 C 6.229679 1.506657 2.178432 2.149379 2.347830 20 H 6.926169 2.284240 2.688847 2.680896 3.386883 21 C 6.492697 2.318832 3.103856 3.034693 2.288061 22 H 7.386233 3.365581 4.103161 4.026677 3.307241 16 17 18 19 20 16 H 0.000000 17 C 2.149822 0.000000 18 H 2.608280 1.074327 0.000000 19 C 3.387002 2.288684 3.307988 0.000000 20 H 4.395096 3.335021 4.318046 1.073733 0.000000 21 C 3.333631 1.477884 2.266217 1.328447 2.150116 22 H 4.316224 2.264938 2.692021 2.148802 2.609413 21 22 21 C 0.000000 22 H 1.074485 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.524124 0.315402 1.225781 2 1 0 -1.964162 0.479970 2.207977 3 1 0 -0.453578 0.489993 1.318471 4 6 0 -1.814650 -1.061704 0.697963 5 1 0 -1.535072 -1.967664 1.202662 6 6 0 -2.468080 -0.974949 -0.455724 7 1 0 -2.803108 -1.796711 -1.061486 8 6 0 -2.140324 1.198041 0.172189 9 1 0 -2.126505 2.271055 0.212696 10 6 0 -2.673957 0.450722 -0.786751 11 1 0 -3.177586 0.806749 -1.666376 12 6 0 1.617647 -0.824612 -0.948562 13 1 0 0.646913 -1.311290 -0.913272 14 1 0 2.132334 -1.224705 -1.823523 15 6 0 1.531201 0.674882 -1.024290 16 1 0 1.002357 1.203472 -1.794291 17 6 0 2.221570 1.214425 -0.023660 18 1 0 2.351951 2.263052 0.170146 19 6 0 2.438668 -1.041403 0.296003 20 1 0 2.699965 -2.011143 0.675779 21 6 0 2.786127 0.133012 0.810584 22 1 0 3.382024 0.294319 1.690019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4388811 0.7083361 0.6810719 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 466.0440203322 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002273 0.000201 -0.000562 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.605174637 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0006 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 0.000154591 -0.001408907 0.000794014 2 1 0.000213808 0.000206295 0.000014811 3 1 0.000781529 0.000481420 0.000323120 4 6 0.001596506 0.001708807 -0.002383615 5 1 -0.000720784 -0.000147231 0.000208236 6 6 0.000694958 -0.000643477 0.001578555 7 1 0.000272413 0.000076412 0.000101089 8 6 -0.001298810 0.000969561 0.001485187 9 1 0.000048853 0.000052355 -0.000033214 10 6 0.000326477 0.000056337 -0.001772566 11 1 0.000079372 -0.000089872 -0.000172695 12 6 -0.002183568 -0.001357012 -0.001987431 13 1 -0.000068354 0.001184078 0.001580048 14 1 0.000154497 0.000043578 0.000029863 15 6 -0.001961203 -0.000998164 0.001025155 16 1 0.000208276 0.000135972 -0.000091625 17 6 0.001332174 0.000849443 -0.001456176 18 1 -0.000052969 -0.000147403 0.000056184 19 6 0.000992123 -0.000769286 -0.000572348 20 1 -0.000222190 0.000101664 0.000033148 21 6 -0.000260327 -0.000330031 0.001492776 22 1 -0.000087373 0.000025462 -0.000252516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383615 RMS 0.000925751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526607 RMS 0.000430587 Search for a local minimum. Step number 27 out of a maximum of 132 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 25 26 27 DE= -2.76D-04 DEPred=-2.17D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D+00 5.6113D-01 Trust test= 1.27D+00 RLast= 1.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00407 0.00452 0.01199 0.01270 0.01499 Eigenvalues --- 0.01567 0.01801 0.01838 0.01864 0.01979 Eigenvalues --- 0.02193 0.02256 0.03257 0.04393 0.04720 Eigenvalues --- 0.05659 0.06119 0.06395 0.06530 0.08027 Eigenvalues --- 0.08712 0.10619 0.12215 0.15494 0.15908 Eigenvalues --- 0.15928 0.15992 0.16013 0.16017 0.16056 Eigenvalues --- 0.16417 0.18048 0.20407 0.21810 0.23235 Eigenvalues --- 0.25324 0.26515 0.29189 0.30500 0.31733 Eigenvalues --- 0.31863 0.32549 0.33787 0.34411 0.34911 Eigenvalues --- 0.34953 0.35015 0.35062 0.35089 0.35183 Eigenvalues --- 0.35213 0.35404 0.36532 0.39013 0.43045 Eigenvalues --- 0.46605 0.48952 0.49782 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.51031 0.57867 0.73315 Eigenvalues --- 1.20131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-5.96834066D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51258 -0.43395 -0.16998 0.09135 Iteration 1 RMS(Cart)= 0.03069861 RMS(Int)= 0.00020437 Iteration 2 RMS(Cart)= 0.00034955 RMS(Int)= 0.00006537 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.79707 0.00064 0.00980 0.01236 0.02228 -0.77479 Y4 -2.48872 0.00041 0.00862 0.01075 0.01945 -2.46928 Z4 -2.29214 -0.00051 -0.00335 -0.00116 -0.00456 -2.29670 X8 -0.61621 0.00066 0.01486 0.01346 0.02828 -0.58793 Y8 -3.84642 0.00028 0.00090 0.00060 0.00147 -3.84494 Z8 1.91801 0.00053 0.00135 -0.00232 -0.00097 1.91704 X15 -6.70306 -0.00153 -0.00574 -0.00851 -0.01430 -6.71737 Y15 -7.27565 0.00015 -0.00107 -0.00399 -0.00508 -7.28072 Z15 -0.40975 0.00017 0.00700 0.00918 0.01623 -0.39352 X17 -8.51083 0.00022 -0.01892 -0.01731 -0.03625 -8.54708 Y17 -5.80909 -0.00084 -0.00844 -0.00736 -0.01585 -5.82494 Z17 0.53805 -0.00019 -0.00500 -0.00570 -0.01070 0.52735 R1 2.05748 0.00024 -0.00006 0.00082 0.00076 2.05824 R2 2.05724 -0.00084 0.00018 -0.00053 -0.00035 2.05688 R3 2.84052 0.00085 0.00136 0.00208 0.00345 2.84397 R4 2.84641 -0.00090 0.00056 -0.00081 -0.00024 2.84617 R5 2.02972 -0.00008 -0.00058 -0.00002 -0.00060 2.02912 R6 2.51091 0.00069 -0.00103 0.00018 -0.00083 2.51008 R7 5.57955 0.00100 0.04424 0.04265 0.08681 5.66635 R8 2.03045 0.00004 -0.00018 0.00072 0.00055 2.03100 R9 2.79303 -0.00095 -0.00161 -0.00081 -0.00242 2.79061 R10 2.02931 -0.00005 -0.00064 0.00028 -0.00035 2.02896 R11 2.50901 0.00121 0.00138 0.00070 0.00206 2.51107 R12 2.03015 0.00006 0.00050 -0.00021 0.00029 2.03043 R13 2.05314 0.00068 -0.00251 0.00090 -0.00171 2.05142 R14 2.06191 -0.00009 -0.00091 0.00026 -0.00065 2.06126 R15 2.84194 0.00026 0.00113 0.00062 0.00166 2.84361 R16 2.84717 -0.00092 0.00036 -0.00124 -0.00089 2.84628 R17 2.02825 -0.00002 0.00076 -0.00049 0.00027 2.02853 R18 2.03018 0.00006 -0.00021 0.00044 0.00024 2.03042 R19 2.79280 -0.00066 0.00170 -0.00175 -0.00002 2.79277 R20 2.02906 0.00005 0.00040 -0.00013 0.00027 2.02933 R21 2.51040 0.00042 0.00077 0.00051 0.00129 2.51169 R22 2.03048 0.00005 0.00008 0.00017 0.00025 2.03073 A1 1.87171 -0.00001 -0.00088 -0.00108 -0.00196 1.86975 A2 1.95749 -0.00023 -0.00219 -0.00086 -0.00308 1.95441 A3 1.95746 -0.00003 0.00191 -0.00052 0.00140 1.95886 A4 1.94646 0.00006 0.00107 0.00184 0.00293 1.94939 A5 1.94752 -0.00037 -0.00298 0.00015 -0.00284 1.94467 A6 1.78458 0.00060 0.00312 0.00060 0.00376 1.78834 A7 2.16210 -0.00003 0.00029 -0.00231 -0.00204 2.16006 A8 1.91784 -0.00062 -0.00256 -0.00087 -0.00347 1.91437 A9 1.67894 0.00003 -0.00625 0.00015 -0.00605 1.67288 A10 2.20318 0.00065 0.00226 0.00316 0.00509 2.20827 A11 1.53890 -0.00002 0.01868 -0.00024 0.01841 1.55731 A12 1.51246 0.00008 0.00268 0.00179 0.00443 1.51689 A13 2.20547 0.00006 -0.00050 0.00102 0.00044 2.20591 A14 1.90281 0.00013 0.00109 0.00019 0.00130 1.90411 A15 2.17490 -0.00020 -0.00050 -0.00118 -0.00176 2.17314 A16 2.15780 0.00026 0.00093 0.00047 0.00144 2.15924 A17 1.91749 -0.00054 -0.00429 -0.00075 -0.00500 1.91250 A18 2.20785 0.00028 0.00320 0.00031 0.00354 2.21139 A19 1.90200 0.00044 0.00248 0.00090 0.00341 1.90542 A20 2.17529 -0.00042 -0.00298 -0.00101 -0.00400 2.17129 A21 2.20589 -0.00002 0.00049 0.00010 0.00058 2.20647 A22 1.85798 0.00057 0.00352 0.00211 0.00562 1.86359 A23 1.97894 -0.00101 -0.00465 -0.00242 -0.00707 1.97188 A24 1.97751 -0.00001 0.00416 -0.00068 0.00352 1.98103 A25 1.93087 0.00019 -0.00079 0.00008 -0.00068 1.93019 A26 1.93114 -0.00005 -0.00288 0.00202 -0.00089 1.93024 A27 1.78891 0.00029 0.00016 -0.00115 -0.00090 1.78801 A28 2.38147 0.00130 0.00160 0.00381 0.00512 2.38658 A29 2.15975 0.00002 -0.00037 -0.00126 -0.00156 2.15819 A30 1.91427 -0.00034 0.00033 0.00048 0.00078 1.91505 A31 2.20894 0.00032 0.00008 0.00074 0.00090 2.20984 A32 2.20765 -0.00044 -0.00003 -0.00011 -0.00015 2.20750 A33 1.90301 0.00071 -0.00083 0.00034 -0.00050 1.90250 A34 2.17248 -0.00027 0.00085 -0.00019 0.00064 2.17313 A35 2.15884 0.00045 0.00124 0.00016 0.00138 2.16022 A36 1.91271 -0.00045 -0.00032 0.00087 0.00052 1.91323 A37 2.21152 0.00000 -0.00096 -0.00102 -0.00199 2.20952 A38 1.90532 -0.00021 0.00053 -0.00058 -0.00004 1.90528 A39 2.17004 0.00036 0.00147 0.00068 0.00213 2.17217 A40 2.20783 -0.00015 -0.00199 -0.00011 -0.00211 2.20572 D1 -1.02151 -0.00006 0.02378 -0.00811 0.01559 -1.00592 D2 2.10892 -0.00008 0.00490 -0.00950 -0.00458 2.10435 D3 -2.62657 -0.00005 0.00523 -0.00762 -0.00235 -2.62892 D4 1.07822 -0.00020 0.02187 -0.00881 0.01298 1.09120 D5 -2.07453 -0.00021 0.00299 -0.01020 -0.00719 -2.08172 D6 -0.52684 -0.00018 0.00332 -0.00832 -0.00496 -0.53180 D7 -3.12175 -0.00027 0.02071 -0.00743 0.01320 -3.10855 D8 0.00868 -0.00028 0.00183 -0.00881 -0.00697 0.00172 D9 1.55637 -0.00025 0.00216 -0.00694 -0.00474 1.55164 D10 1.04247 -0.00007 0.00309 0.00143 0.00450 1.04697 D11 -2.10840 0.00012 -0.00232 0.00490 0.00257 -2.10582 D12 -1.05797 0.00023 0.00499 0.00308 0.00804 -1.04993 D13 2.07434 0.00042 -0.00042 0.00655 0.00612 2.08046 D14 -3.14044 0.00000 0.00328 0.00051 0.00378 -3.13666 D15 -0.00813 0.00019 -0.00213 0.00398 0.00186 -0.00627 D16 3.13866 0.00017 0.00939 0.00349 0.01291 -3.13161 D17 -0.00627 0.00028 -0.00098 0.01019 0.00922 0.00295 D18 -0.01442 0.00015 -0.00991 0.00202 -0.00801 -0.02243 D19 3.12384 0.00026 -0.02028 0.00872 -0.01170 3.11214 D20 1.47389 0.00010 0.01504 0.00267 0.01768 1.49157 D21 -1.67104 0.00021 0.00467 0.00937 0.01399 -1.65705 D22 0.32150 0.00026 0.00459 -0.00093 0.00359 0.32510 D23 -1.84072 0.00029 0.00213 0.00142 0.00385 -1.83687 D24 2.23535 -0.00036 0.00245 -0.00163 0.00065 2.23600 D25 0.00087 -0.00015 -0.00043 -0.00763 -0.00810 -0.00723 D26 -3.14000 -0.00009 -0.00305 -0.00333 -0.00640 3.13679 D27 3.13920 -0.00005 -0.01057 -0.00106 -0.01170 3.12750 D28 -0.00167 0.00002 -0.01319 0.00323 -0.01000 -0.01167 D29 0.00490 -0.00003 0.00166 0.00169 0.00335 0.00825 D30 -3.13743 -0.00010 0.00433 -0.00270 0.00160 -3.13583 D31 3.13688 0.00016 -0.00394 0.00529 0.00134 3.13822 D32 -0.00545 0.00009 -0.00126 0.00089 -0.00041 -0.00586 D33 -3.02849 0.00034 0.00938 0.01398 0.02344 -3.00505 D34 -0.90147 0.00035 0.00792 0.01406 0.02209 -0.87937 D35 1.12822 0.00001 0.00814 0.01042 0.01846 1.14668 D36 -0.99307 -0.00017 0.01367 -0.00329 0.01036 -0.98271 D37 2.16995 -0.00057 0.00534 -0.00156 0.00375 2.17370 D38 1.09275 0.00000 0.01444 -0.00217 0.01229 1.10504 D39 -2.02742 -0.00040 0.00611 -0.00044 0.00569 -2.02174 D40 -3.13110 0.00019 0.01085 -0.00041 0.01046 -3.12064 D41 0.03192 -0.00021 0.00252 0.00132 0.00385 0.03577 D42 0.99191 0.00083 0.00505 0.00398 0.00913 1.00104 D43 -2.16508 0.00098 -0.00037 0.00431 0.00403 -2.16105 D44 -1.09313 0.00015 -0.00016 0.00031 0.00016 -1.09296 D45 2.03307 0.00030 -0.00559 0.00064 -0.00494 2.02813 D46 3.13091 -0.00021 0.00194 -0.00007 0.00185 3.13275 D47 -0.02608 -0.00006 -0.00349 0.00026 -0.00325 -0.02933 D48 3.12489 0.00010 0.00450 -0.00653 -0.00204 3.12285 D49 -0.02637 0.00039 -0.00077 -0.00230 -0.00307 -0.02944 D50 0.00547 -0.00031 -0.00415 -0.00470 -0.00885 -0.00337 D51 3.13740 -0.00002 -0.00941 -0.00048 -0.00988 3.12752 D52 0.00921 -0.00043 -0.00158 0.00250 0.00092 0.01013 D53 -3.13360 -0.00014 -0.00233 -0.00213 -0.00445 -3.13805 D54 3.14138 -0.00015 -0.00671 0.00662 -0.00010 3.14128 D55 -0.00143 0.00014 -0.00746 0.00199 -0.00547 -0.00690 D56 0.01204 0.00029 0.00319 -0.00157 0.00165 0.01369 D57 -3.12830 -0.00001 0.00397 0.00319 0.00715 -3.12116 D58 3.13765 0.00046 -0.00244 -0.00122 -0.00359 3.13406 D59 -0.00269 0.00016 -0.00166 0.00354 0.00190 -0.00078 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.146607 0.001800 NO RMS Displacement 0.030763 0.001200 NO Predicted change in Energy=-1.153989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000773 -1.021466 0.139097 2 1 0 -0.807474 0.000922 0.461062 3 1 0 -2.080286 -1.160599 0.144562 4 6 0 -0.410002 -1.306685 -1.215359 5 1 0 -0.649943 -0.748396 -2.100631 6 6 0 0.459076 -2.306914 -1.122829 7 1 0 1.040778 -2.722470 -1.925351 8 6 0 -0.311121 -2.034655 1.014453 9 1 0 -0.490895 -2.132311 2.068460 10 6 0 0.517043 -2.768502 0.278703 11 1 0 1.139497 -3.571546 0.628180 12 6 0 -3.442709 -3.648345 -1.694852 13 1 0 -2.443923 -3.361912 -2.009234 14 1 0 -3.689183 -4.567394 -2.228126 15 6 0 -3.554677 -3.852794 -0.208244 16 1 0 -2.940479 -4.536696 0.346133 17 6 0 -4.522922 -3.082426 0.279062 18 1 0 -4.841538 -3.028334 1.303759 19 6 0 -4.481486 -2.589419 -1.956018 20 1 0 -4.683883 -2.178424 -2.927269 21 6 0 -5.100352 -2.281700 -0.820718 22 1 0 -5.898918 -1.572465 -0.702073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089176 0.000000 3 H 1.088456 1.751957 0.000000 4 C 1.504962 2.162917 2.158837 0.000000 5 H 2.283425 2.673680 2.693823 1.073761 0.000000 6 C 2.318619 3.072291 3.060830 1.328276 2.148255 7 H 3.365009 4.065448 4.057711 2.147859 2.605039 8 C 1.506127 2.167068 2.156532 2.347718 3.387183 9 H 2.283943 2.689728 2.678017 3.386986 4.395661 10 C 2.318489 3.075274 3.057690 2.286601 3.332254 11 H 3.364947 4.071996 4.051365 3.305931 4.314937 12 C 4.028265 4.990950 3.380610 3.861424 4.046468 13 H 3.489369 4.482074 3.101105 2.998504 3.171306 14 H 5.040327 6.033696 4.452466 4.734020 4.882415 15 C 3.828771 4.779772 3.089695 4.169644 4.653589 16 H 4.020219 5.015266 3.489784 4.390278 5.058104 17 C 4.083220 4.831637 3.110945 4.722569 5.109853 18 H 4.487253 5.114705 3.529403 5.380385 5.861523 19 C 4.354693 5.103970 3.495672 4.332547 4.253352 20 H 4.930158 5.590786 4.153412 4.685790 4.359012 21 C 4.394995 5.028133 3.362950 4.806846 4.878046 22 H 5.000300 5.454469 3.932986 5.519267 5.494251 6 7 8 9 10 6 C 0.000000 7 H 1.074758 0.000000 8 C 2.288078 3.308045 0.000000 9 H 3.334256 4.317966 1.073679 0.000000 10 C 1.476725 2.265893 1.328802 2.150327 0.000000 11 H 2.264575 2.692804 2.148379 2.608445 1.074459 12 C 4.165403 4.583888 4.444229 5.017379 4.510951 13 H 3.213431 3.543877 3.931048 4.685492 3.788682 14 H 4.851753 5.086054 5.323568 5.883819 5.216564 15 C 4.397320 5.034311 3.914239 4.186908 4.241663 16 H 4.322817 4.929651 3.690580 3.840305 3.884007 17 C 5.233261 5.995311 4.402032 4.512417 5.049732 18 H 5.874120 6.717317 4.647125 4.507296 5.461926 19 C 5.018284 5.523952 5.150088 5.685965 5.478261 20 H 5.451839 5.837086 5.888878 6.522315 6.138085 21 C 5.567688 6.255235 5.134745 5.442129 5.744634 22 H 6.414090 7.139909 5.863749 6.102131 6.599772 11 12 13 14 15 11 H 0.000000 12 C 5.137995 0.000000 13 H 4.454301 1.085566 0.000000 14 H 5.697925 1.090770 1.746932 0.000000 15 C 4.776398 1.504772 2.172166 2.146781 0.000000 16 H 4.202056 2.281890 2.678514 2.681102 1.073450 17 C 5.694218 2.320229 3.104295 3.030881 1.329824 18 H 6.043531 3.366423 4.103140 4.021298 2.149860 19 C 6.264033 1.506184 2.179735 2.148063 2.347297 20 H 6.963747 2.284739 2.694597 2.680561 3.386993 21 C 6.534426 2.319398 3.104197 3.032588 2.287481 22 H 7.436746 3.365688 4.104606 4.022607 3.307452 16 17 18 19 20 16 H 0.000000 17 C 2.150238 0.000000 18 H 2.608875 1.074452 0.000000 19 C 3.386221 2.289182 3.308841 0.000000 20 H 4.395005 3.335219 4.318426 1.073876 0.000000 21 C 3.333406 1.477871 2.266683 1.329131 2.149806 22 H 4.317148 2.266269 2.694619 2.148415 2.606721 21 22 21 C 0.000000 22 H 1.074617 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.552479 0.333635 1.219248 2 1 0 -1.998681 0.511874 2.196713 3 1 0 -0.483516 0.513833 1.317153 4 6 0 -1.838557 -1.054893 0.714211 5 1 0 -1.571170 -1.949576 1.244315 6 6 0 -2.491525 -0.985368 -0.440395 7 1 0 -2.834997 -1.815946 -1.029693 8 6 0 -2.160688 1.200750 0.148449 9 1 0 -2.143938 2.274085 0.169856 10 6 0 -2.689150 0.433452 -0.799020 11 1 0 -3.186781 0.770970 -1.689473 12 6 0 1.639928 -0.825909 -0.946605 13 1 0 0.670937 -1.313658 -0.906440 14 1 0 2.152021 -1.215101 -1.827553 15 6 0 1.540324 0.674141 -1.011920 16 1 0 0.992390 1.201548 -1.769486 17 6 0 2.238215 1.214018 -0.016976 18 1 0 2.363333 2.262827 0.179983 19 6 0 2.473090 -1.042385 0.289345 20 1 0 2.748275 -2.011360 0.661595 21 6 0 2.818435 0.132430 0.806197 22 1 0 3.426568 0.291288 1.677827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4435845 0.6960295 0.6691198 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 464.6861853312 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003664 0.000513 -0.000409 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.605345894 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0006 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 -0.000728480 -0.000797659 0.000437176 2 1 0.000280618 -0.000044300 0.000010551 3 1 0.000464870 0.000487052 0.000053659 4 6 0.001627416 0.002874002 0.000110228 5 1 -0.000898531 -0.000553926 -0.000183931 6 6 0.000734395 -0.001202758 0.000540790 7 1 -0.000065815 -0.000030296 0.000166501 8 6 -0.000245018 0.000569002 -0.001021698 9 1 0.000073886 -0.000090623 -0.000032039 10 6 0.000531400 -0.000131394 -0.000026241 11 1 0.000020620 -0.000022309 0.000040159 12 6 -0.002260620 -0.001054398 -0.000146935 13 1 0.000405981 0.001343176 0.000564629 14 1 0.000508977 -0.000041498 -0.000208971 15 6 -0.001697324 -0.001316474 0.000738079 16 1 -0.000152999 -0.000064071 -0.000113157 17 6 0.001289280 0.001157111 -0.001332483 18 1 0.000056922 0.000001044 -0.000018972 19 6 0.000201539 -0.000315407 -0.000081107 20 1 -0.000062121 0.000010394 0.000076035 21 6 -0.000236507 -0.000848227 0.000439515 22 1 0.000151511 0.000071560 -0.000011788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874002 RMS 0.000758675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471988 RMS 0.000352606 Search for a local minimum. Step number 28 out of a maximum of 132 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 25 26 27 28 DE= -1.71D-04 DEPred=-1.15D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D+00 3.8709D-01 Trust test= 1.48D+00 RLast= 1.29D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00331 0.00424 0.01164 0.01297 0.01495 Eigenvalues --- 0.01591 0.01831 0.01834 0.01870 0.02074 Eigenvalues --- 0.02226 0.02349 0.03274 0.03495 0.04694 Eigenvalues --- 0.05640 0.06066 0.06378 0.06458 0.08069 Eigenvalues --- 0.08670 0.10357 0.12170 0.15500 0.15877 Eigenvalues --- 0.15946 0.16002 0.16012 0.16034 0.16102 Eigenvalues --- 0.16400 0.17812 0.20430 0.21009 0.23807 Eigenvalues --- 0.25246 0.27418 0.29250 0.30561 0.31544 Eigenvalues --- 0.31885 0.32431 0.33245 0.34495 0.34911 Eigenvalues --- 0.34954 0.35008 0.35076 0.35084 0.35186 Eigenvalues --- 0.35221 0.35320 0.36660 0.39424 0.43128 Eigenvalues --- 0.45706 0.49019 0.49781 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.51116 0.59700 0.75300 Eigenvalues --- 1.20039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.28701905D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70462 -0.41265 -0.46566 0.15910 0.01459 Iteration 1 RMS(Cart)= 0.04612931 RMS(Int)= 0.00049231 Iteration 2 RMS(Cart)= 0.00086789 RMS(Int)= 0.00008349 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.77479 0.00064 0.01707 0.01398 0.03109 -0.74370 Y4 -2.46928 0.00038 0.01577 0.01192 0.02767 -2.44161 Z4 -2.29670 0.00015 -0.00434 -0.00033 -0.00463 -2.30133 X8 -0.58793 0.00059 0.02309 0.01571 0.03886 -0.54907 Y8 -3.84494 0.00034 0.00096 0.00080 0.00177 -3.84317 Z8 1.91704 -0.00020 0.00027 -0.00375 -0.00354 1.91350 X15 -6.71737 -0.00147 -0.01139 -0.00859 -0.01997 -6.73734 Y15 -7.28072 -0.00014 -0.00478 -0.00420 -0.00879 -7.28952 Z15 -0.39352 0.00041 0.01316 0.01123 0.02446 -0.36906 X17 -8.54708 0.00024 -0.02876 -0.02109 -0.04998 -8.59707 Y17 -5.82494 -0.00059 -0.01195 -0.00852 -0.02065 -5.84559 Z17 0.52735 -0.00037 -0.00909 -0.00716 -0.01629 0.51106 R1 2.05824 0.00001 0.00060 0.00003 0.00063 2.05887 R2 2.05688 -0.00052 -0.00048 -0.00027 -0.00075 2.05613 R3 2.84397 0.00004 0.00283 0.00066 0.00350 2.84747 R4 2.84617 -0.00043 -0.00027 -0.00016 -0.00044 2.84573 R5 2.02912 0.00006 -0.00045 -0.00009 -0.00054 2.02857 R6 2.51008 0.00146 -0.00062 -0.00017 -0.00082 2.50926 R7 5.66635 0.00064 0.06832 0.04830 0.11655 5.78290 R8 2.03100 -0.00015 0.00051 -0.00033 0.00017 2.03117 R9 2.79061 -0.00032 -0.00235 0.00032 -0.00198 2.78863 R10 2.02896 -0.00004 -0.00045 0.00002 -0.00043 2.02853 R11 2.51107 0.00017 0.00121 0.00006 0.00132 2.51239 R12 2.03043 0.00004 0.00011 0.00011 0.00022 2.03066 R13 2.05142 0.00112 -0.00059 0.00047 -0.00023 2.05119 R14 2.06126 0.00002 -0.00094 -0.00017 -0.00111 2.06014 R15 2.84361 -0.00017 0.00256 -0.00006 0.00245 2.84606 R16 2.84628 -0.00060 -0.00045 0.00002 -0.00042 2.84586 R17 2.02853 -0.00011 0.00020 0.00011 0.00031 2.02883 R18 2.03042 -0.00003 0.00024 -0.00018 0.00006 2.03048 R19 2.79277 -0.00064 0.00047 -0.00014 0.00034 2.79311 R20 2.02933 -0.00005 0.00032 0.00005 0.00037 2.02970 R21 2.51169 -0.00034 0.00027 0.00054 0.00084 2.51254 R22 2.03073 -0.00007 -0.00004 0.00010 0.00006 2.03079 A1 1.86975 -0.00004 -0.00192 0.00013 -0.00179 1.86795 A2 1.95441 -0.00006 -0.00414 -0.00143 -0.00555 1.94886 A3 1.95886 0.00004 0.00017 -0.00175 -0.00153 1.95732 A4 1.94939 0.00008 0.00331 0.00091 0.00422 1.95361 A5 1.94467 0.00001 -0.00127 0.00222 0.00088 1.94555 A6 1.78834 -0.00001 0.00404 -0.00006 0.00398 1.79232 A7 2.16006 -0.00001 -0.00175 -0.00011 -0.00170 2.15836 A8 1.91437 -0.00029 -0.00416 -0.00005 -0.00418 1.91019 A9 1.67288 -0.00007 -0.00625 -0.00413 -0.01042 1.66246 A10 2.20827 0.00031 0.00517 0.00033 0.00556 2.21383 A11 1.55731 -0.00015 0.01353 -0.00149 0.01204 1.56936 A12 1.51689 -0.00006 0.00499 0.00058 0.00549 1.52238 A13 2.20591 0.00010 -0.00001 -0.00013 -0.00009 2.20582 A14 1.90411 -0.00001 0.00192 0.00005 0.00192 1.90603 A15 2.17314 -0.00009 -0.00198 0.00006 -0.00187 2.17127 A16 2.15924 -0.00015 0.00140 0.00027 0.00170 2.16093 A17 1.91250 0.00053 -0.00467 0.00014 -0.00455 1.90795 A18 2.21139 -0.00038 0.00320 -0.00037 0.00286 2.21425 A19 1.90542 -0.00022 0.00285 -0.00002 0.00284 1.90826 A20 2.17129 0.00014 -0.00350 0.00016 -0.00334 2.16795 A21 2.20647 0.00008 0.00064 -0.00013 0.00051 2.20698 A22 1.86359 0.00025 0.00604 -0.00190 0.00426 1.86785 A23 1.97188 -0.00066 -0.00500 0.00047 -0.00466 1.96722 A24 1.98103 -0.00006 0.00282 -0.00212 0.00064 1.98167 A25 1.93019 0.00018 -0.00118 0.00105 -0.00014 1.93005 A26 1.93024 0.00000 -0.00276 0.00211 -0.00068 1.92957 A27 1.78801 0.00028 -0.00048 0.00065 0.00028 1.78829 A28 2.38658 0.00090 0.00589 0.00578 0.01102 2.39760 A29 2.15819 0.00015 -0.00080 0.00029 -0.00054 2.15765 A30 1.91505 -0.00037 0.00001 -0.00050 -0.00057 1.91447 A31 2.20984 0.00023 0.00100 0.00024 0.00122 2.21106 A32 2.20750 -0.00034 -0.00038 -0.00048 -0.00084 2.20666 A33 1.90250 0.00062 -0.00039 0.00055 0.00015 1.90266 A34 2.17313 -0.00027 0.00073 -0.00005 0.00070 2.17383 A35 2.16022 0.00029 0.00166 0.00018 0.00185 2.16207 A36 1.91323 -0.00043 0.00033 -0.00049 -0.00011 1.91313 A37 2.20952 0.00014 -0.00209 0.00035 -0.00173 2.20780 A38 1.90528 -0.00009 0.00045 -0.00006 0.00041 1.90569 A39 2.17217 0.00008 0.00213 -0.00022 0.00190 2.17407 A40 2.20572 0.00002 -0.00260 0.00031 -0.00230 2.20342 D1 -1.00592 -0.00035 0.01171 -0.00729 0.00434 -1.00158 D2 2.10435 -0.00001 -0.00297 -0.00182 -0.00476 2.09959 D3 -2.62892 -0.00012 -0.00030 -0.00268 -0.00298 -2.63190 D4 1.09120 -0.00039 0.00869 -0.00748 0.00112 1.09232 D5 -2.08172 -0.00005 -0.00599 -0.00201 -0.00798 -2.08970 D6 -0.53180 -0.00017 -0.00332 -0.00287 -0.00620 -0.53800 D7 -3.10855 -0.00036 0.01109 -0.00446 0.00653 -3.10202 D8 0.00172 -0.00002 -0.00358 0.00100 -0.00257 -0.00085 D9 1.55164 -0.00013 -0.00092 0.00014 -0.00079 1.55085 D10 1.04697 0.00005 0.00419 0.00248 0.00667 1.05365 D11 -2.10582 0.00015 0.00071 0.00626 0.00698 -2.09884 D12 -1.04993 0.00007 0.00747 0.00197 0.00942 -1.04051 D13 2.08046 0.00017 0.00399 0.00575 0.00972 2.09019 D14 -3.13666 -0.00002 0.00183 -0.00012 0.00172 -3.13494 D15 -0.00627 0.00009 -0.00165 0.00366 0.00202 -0.00425 D16 -3.13161 -0.00009 0.01015 -0.00257 0.00757 -3.12404 D17 0.00295 -0.00006 0.00707 -0.00484 0.00221 0.00516 D18 -0.02243 0.00025 -0.00500 0.00307 -0.00206 -0.02449 D19 3.11214 0.00029 -0.00808 0.00080 -0.00743 3.10471 D20 1.49157 -0.00001 0.01491 0.00161 0.01662 1.50819 D21 -1.65705 0.00003 0.01183 -0.00066 0.01125 -1.64580 D22 0.32510 -0.00002 -0.00126 -0.01331 -0.01471 0.31038 D23 -1.83687 0.00001 -0.00102 -0.01281 -0.01376 -1.85063 D24 2.23600 -0.00031 -0.00482 -0.01322 -0.01824 2.21776 D25 -0.00723 0.00012 -0.00826 0.00739 -0.00091 -0.00814 D26 3.13679 0.00002 -0.00606 0.00341 -0.00267 3.13411 D27 3.12750 0.00016 -0.01128 0.00517 -0.00614 3.12136 D28 -0.01167 0.00006 -0.00908 0.00119 -0.00790 -0.01958 D29 0.00825 -0.00013 0.00578 -0.00661 -0.00084 0.00741 D30 -3.13583 -0.00002 0.00353 -0.00253 0.00097 -3.13486 D31 3.13822 -0.00001 0.00215 -0.00268 -0.00053 3.13769 D32 -0.00586 0.00009 -0.00010 0.00140 0.00128 -0.00458 D33 -3.00505 0.00018 0.02366 0.02765 0.05129 -2.95376 D34 -0.87937 0.00017 0.02329 0.02795 0.05115 -0.82822 D35 1.14668 0.00004 0.02119 0.02766 0.04873 1.19541 D36 -0.98271 -0.00020 0.01063 -0.00426 0.00630 -0.97641 D37 2.17370 -0.00060 -0.00043 -0.00587 -0.00641 2.16728 D38 1.10504 -0.00020 0.01417 -0.00563 0.00851 1.11354 D39 -2.02174 -0.00061 0.00311 -0.00724 -0.00421 -2.02595 D40 -3.12064 0.00004 0.01017 -0.00237 0.00781 -3.11283 D41 0.03577 -0.00037 -0.00088 -0.00397 -0.00490 0.03087 D42 1.00104 0.00050 0.00606 -0.00018 0.00601 1.00705 D43 -2.16105 0.00069 0.00442 0.00216 0.00673 -2.15432 D44 -1.09296 0.00022 -0.00165 0.00221 0.00057 -1.09239 D45 2.02813 0.00041 -0.00329 0.00454 0.00129 2.02942 D46 3.13275 -0.00015 0.00123 -0.00031 0.00088 3.13364 D47 -0.02933 0.00005 -0.00041 0.00203 0.00160 -0.02773 D48 3.12285 0.00023 0.00140 0.00284 0.00427 3.12712 D49 -0.02944 0.00054 0.00179 0.00438 0.00621 -0.02323 D50 -0.00337 -0.00019 -0.01004 0.00117 -0.00892 -0.01229 D51 3.12752 0.00012 -0.00965 0.00271 -0.00697 3.12055 D52 0.01013 -0.00051 -0.00210 -0.00307 -0.00522 0.00492 D53 -3.13805 -0.00009 -0.00387 0.00089 -0.00298 -3.14102 D54 3.14128 -0.00021 -0.00173 -0.00157 -0.00333 3.13795 D55 -0.00690 0.00021 -0.00350 0.00239 -0.00109 -0.00799 D56 0.01369 0.00026 0.00147 0.00040 0.00191 0.01559 D57 -3.12116 -0.00017 0.00327 -0.00366 -0.00040 -3.12156 D58 3.13406 0.00047 -0.00018 0.00281 0.00270 3.13676 D59 -0.00078 0.00004 0.00161 -0.00125 0.00039 -0.00039 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.235087 0.001800 NO RMS Displacement 0.046262 0.001200 NO Predicted change in Energy=-1.163833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984375 -1.020114 0.141407 2 1 0 -0.791489 0.001665 0.466665 3 1 0 -2.063484 -1.159071 0.150701 4 6 0 -0.393550 -1.292042 -1.217811 5 1 0 -0.634904 -0.723918 -2.096065 6 6 0 0.482472 -2.285890 -1.128255 7 1 0 1.072429 -2.690053 -1.930690 8 6 0 -0.290555 -2.033717 1.012582 9 1 0 -0.470672 -2.139505 2.065513 10 6 0 0.542645 -2.755536 0.269398 11 1 0 1.170607 -3.557974 0.610680 12 6 0 -3.462681 -3.698050 -1.689396 13 1 0 -2.471870 -3.393369 -2.011346 14 1 0 -3.685883 -4.639616 -2.191520 15 6 0 -3.565246 -3.857445 -0.195300 16 1 0 -2.926221 -4.501084 0.379176 17 6 0 -4.549372 -3.093355 0.270441 18 1 0 -4.863197 -3.011101 1.294778 19 6 0 -4.530468 -2.677004 -1.981330 20 1 0 -4.748326 -2.302827 -2.964264 21 6 0 -5.153598 -2.348006 -0.853835 22 1 0 -5.970384 -1.656264 -0.757811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089509 0.000000 3 H 1.088059 1.750746 0.000000 4 C 1.506816 2.160901 2.163143 0.000000 5 H 2.283888 2.668066 2.697806 1.073474 0.000000 6 C 2.316435 3.065885 3.063877 1.327844 2.150568 7 H 3.363440 4.057937 4.063256 2.147493 2.609219 8 C 1.505896 2.166043 2.156647 2.352731 3.390846 9 H 2.284537 2.691439 2.676716 3.391808 4.398817 10 C 2.315138 3.069362 3.058546 2.286934 3.333093 11 H 3.362275 4.067135 4.052859 3.305210 4.314883 12 C 4.082301 5.046955 3.433675 3.928210 4.123974 13 H 3.532609 4.526641 3.135812 3.060178 3.241542 14 H 5.083452 6.081525 4.498041 4.795187 4.964904 15 C 3.850287 4.798401 3.107447 4.205529 4.692419 16 H 3.993050 4.983922 3.459128 4.388934 5.063984 17 C 4.126036 4.872303 3.152052 4.767649 5.151470 18 H 4.509939 5.132381 3.546452 5.407959 5.882813 19 C 4.452647 5.210366 3.596621 4.428901 4.359257 20 H 5.045579 5.721758 4.268438 4.799568 4.490764 21 C 4.487340 5.127638 3.459980 4.889335 4.959777 22 H 5.106228 5.573960 4.041839 5.607614 5.579206 6 7 8 9 10 6 C 0.000000 7 H 1.074849 0.000000 8 C 2.290053 3.309283 0.000000 9 H 3.336176 4.319017 1.073452 0.000000 10 C 1.475677 2.263923 1.329499 2.152287 0.000000 11 H 2.261774 2.687282 2.149390 2.611971 1.074577 12 C 4.227684 4.652043 4.486989 5.047824 4.557175 13 H 3.276354 3.614307 3.968744 4.711449 3.833527 14 H 4.903646 5.148821 5.346515 5.891559 5.242740 15 C 4.441194 5.087476 3.938091 4.199879 4.278424 16 H 4.335737 4.960294 3.665492 3.801383 3.884845 17 C 5.284676 6.050808 4.450969 4.557181 5.103211 18 H 5.913814 6.763016 4.684439 4.544006 5.508162 19 C 5.100027 5.603141 5.230123 5.757412 5.550533 20 H 5.543687 5.924475 5.979920 6.604821 6.217387 21 C 5.643089 6.327719 5.218379 5.522306 5.820217 22 H 6.494075 7.214263 5.961311 6.200929 6.684543 11 12 13 14 15 11 H 0.000000 12 C 5.174681 0.000000 13 H 4.491075 1.085444 0.000000 14 H 5.710321 1.090181 1.749120 0.000000 15 C 4.813271 1.506070 2.169990 2.147379 0.000000 16 H 4.210350 2.282902 2.673585 2.684167 1.073613 17 C 5.748894 2.321102 3.100415 3.032785 1.330133 18 H 6.097036 3.367290 4.098174 4.023979 2.149724 19 C 6.324308 1.505964 2.179886 2.146939 2.348403 20 H 7.027758 2.285786 2.698071 2.680765 3.388758 21 C 6.603362 2.319478 3.102302 3.032336 2.287999 22 H 7.515519 3.365311 4.102254 4.021798 3.308521 16 17 18 19 20 16 H 0.000000 17 C 2.151311 0.000000 18 H 2.609646 1.074485 0.000000 19 C 3.387161 2.290018 3.309867 0.000000 20 H 4.396702 3.335841 4.319061 1.074072 0.000000 21 C 3.334256 1.478050 2.267282 1.329578 2.149464 22 H 4.318873 2.267556 2.697141 2.147620 2.603825 21 22 21 C 0.000000 22 H 1.074648 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.591744 0.363832 1.207667 2 1 0 -2.048592 0.567204 2.175634 3 1 0 -0.524993 0.550212 1.313387 4 6 0 -1.874283 -1.041613 0.743566 5 1 0 -1.614519 -1.917792 1.306753 6 6 0 -2.522196 -1.002787 -0.414825 7 1 0 -2.869556 -1.848656 -0.979756 8 6 0 -2.191554 1.201761 0.109566 9 1 0 -2.172877 2.274999 0.099140 10 6 0 -2.715771 0.404087 -0.815895 11 1 0 -3.207762 0.712395 -1.720111 12 6 0 1.669410 -0.830045 -0.938192 13 1 0 0.705159 -1.324859 -0.878450 14 1 0 2.168206 -1.209746 -1.830113 15 6 0 1.550563 0.670210 -0.996136 16 1 0 0.975054 1.192835 -1.736606 17 6 0 2.257800 1.214262 -0.009689 18 1 0 2.370180 2.263775 0.191336 19 6 0 2.530222 -1.041048 0.279349 20 1 0 2.826059 -2.007316 0.643268 21 6 0 2.870757 0.136343 0.794678 22 1 0 3.494414 0.296949 1.654983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4540193 0.6784765 0.6520180 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.7838101510 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007066 0.000383 -0.001010 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.605521243 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0006 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 -0.000974974 0.000518429 0.000082556 2 1 0.000171241 -0.000130569 0.000149790 3 1 0.000120578 0.000300985 -0.000182588 4 6 0.000805300 0.002989454 0.002599699 5 1 -0.000880282 -0.000833430 -0.000504933 6 6 0.001345999 -0.001358978 -0.000439562 7 1 -0.000214483 -0.000151192 0.000141408 8 6 0.000498246 0.000347398 -0.003160114 9 1 0.000096485 -0.000137057 0.000028380 10 6 0.000410687 -0.000773973 0.001127723 11 1 0.000026784 0.000060576 0.000211282 12 6 -0.002436906 -0.001124073 0.001079055 13 1 0.000549288 0.001254616 0.000059606 14 1 0.000832788 -0.000289234 -0.000553086 15 6 -0.001343067 -0.000177135 0.000272083 16 1 -0.000469683 -0.000217773 -0.000178144 17 6 0.001150955 0.000578182 -0.001577825 18 1 -0.000014878 0.000056895 -0.000062759 19 6 -0.000193790 0.000061475 0.000657959 20 1 0.000048572 -0.000233007 0.000138800 21 6 0.000307507 -0.000750419 -0.000121575 22 1 0.000163634 0.000008829 0.000232242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160114 RMS 0.000912141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241523 RMS 0.000448701 Search for a local minimum. Step number 29 out of a maximum of 132 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 26 27 28 29 DE= -1.75D-04 DEPred=-1.16D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3559D-01 Trust test= 1.51D+00 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00416 0.01101 0.01296 0.01443 Eigenvalues --- 0.01547 0.01825 0.01834 0.01888 0.02091 Eigenvalues --- 0.02202 0.02481 0.02752 0.03330 0.04696 Eigenvalues --- 0.05611 0.06030 0.06312 0.06562 0.08095 Eigenvalues --- 0.08669 0.10405 0.12157 0.15521 0.15909 Eigenvalues --- 0.15958 0.16005 0.16013 0.16037 0.16323 Eigenvalues --- 0.16399 0.18008 0.20336 0.21224 0.24548 Eigenvalues --- 0.25304 0.28070 0.29271 0.30517 0.31609 Eigenvalues --- 0.31972 0.32381 0.33105 0.34699 0.34921 Eigenvalues --- 0.34955 0.35017 0.35076 0.35094 0.35193 Eigenvalues --- 0.35276 0.35426 0.36784 0.41129 0.43160 Eigenvalues --- 0.45244 0.49016 0.49783 0.50000 0.50000 Eigenvalues --- 0.50000 0.50001 0.51171 0.61967 0.79574 Eigenvalues --- 1.20534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.89632930D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30343 -1.17727 -0.51901 0.43120 -0.03835 Iteration 1 RMS(Cart)= 0.07186030 RMS(Int)= 0.00122017 Iteration 2 RMS(Cart)= 0.00223669 RMS(Int)= 0.00022318 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00022318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.74370 0.00057 0.03497 0.01670 0.05173 -0.69197 Y4 -2.44161 0.00016 0.03108 0.01256 0.04365 -2.39796 Z4 -2.30133 0.00083 -0.00472 0.00115 -0.00346 -2.30479 X8 -0.54907 0.00050 0.04223 0.01823 0.06082 -0.48825 Y8 -3.84317 0.00047 0.00182 0.00175 0.00368 -3.83949 Z8 1.91350 -0.00089 -0.00485 -0.00606 -0.01099 1.90251 X15 -6.73734 -0.00159 -0.02291 -0.00992 -0.03308 -6.77041 Y15 -7.28952 0.00011 -0.01046 -0.00252 -0.01279 -7.30230 Z15 -0.36906 0.00063 0.02782 0.01252 0.04052 -0.32854 X17 -8.59707 0.00052 -0.05428 -0.02502 -0.07947 -8.67653 Y17 -5.84559 -0.00074 -0.02244 -0.01179 -0.03454 -5.88014 Z17 0.51106 -0.00057 -0.01825 -0.00761 -0.02606 0.48500 R1 2.05887 -0.00005 0.00108 -0.00024 0.00085 2.05972 R2 2.05613 -0.00016 -0.00109 0.00056 -0.00053 2.05560 R3 2.84747 -0.00063 0.00438 -0.00126 0.00317 2.85064 R4 2.84573 0.00005 -0.00098 0.00025 -0.00081 2.84492 R5 2.02857 0.00017 -0.00061 0.00028 -0.00034 2.02824 R6 2.50926 0.00224 -0.00062 0.00077 0.00009 2.50935 R7 5.78290 0.00039 0.12446 0.05799 0.18209 5.96499 R8 2.03117 -0.00017 0.00023 -0.00012 0.00011 2.03128 R9 2.78863 0.00013 -0.00233 0.00095 -0.00126 2.78736 R10 2.02853 0.00003 -0.00031 0.00003 -0.00028 2.02825 R11 2.51239 -0.00039 0.00202 -0.00105 0.00109 2.51348 R12 2.03066 0.00004 0.00030 -0.00014 0.00015 2.03081 R13 2.05119 0.00116 0.00009 -0.00026 -0.00057 2.05062 R14 2.06014 0.00033 -0.00094 0.00013 -0.00081 2.05933 R15 2.84606 -0.00080 0.00268 -0.00100 0.00153 2.84759 R16 2.84586 -0.00054 -0.00097 -0.00046 -0.00139 2.84447 R17 2.02883 -0.00024 0.00012 -0.00009 0.00003 2.02886 R18 2.03048 -0.00005 0.00019 -0.00002 0.00017 2.03066 R19 2.79311 -0.00090 -0.00090 -0.00022 -0.00105 2.79206 R20 2.02970 -0.00022 0.00032 -0.00020 0.00012 2.02983 R21 2.51254 -0.00094 0.00148 -0.00152 0.00012 2.51265 R22 2.03079 -0.00010 0.00022 -0.00030 -0.00008 2.03071 A1 1.86795 -0.00012 -0.00212 0.00087 -0.00122 1.86673 A2 1.94886 0.00028 -0.00610 0.00038 -0.00571 1.94315 A3 1.95732 0.00022 -0.00302 -0.00112 -0.00412 1.95320 A4 1.95361 0.00008 0.00519 -0.00026 0.00486 1.95847 A5 1.94555 0.00026 0.00252 0.00152 0.00392 1.94947 A6 1.79232 -0.00072 0.00378 -0.00145 0.00236 1.79469 A7 2.15836 -0.00006 -0.00285 0.00017 -0.00268 2.15568 A8 1.91019 0.00027 -0.00408 0.00107 -0.00294 1.90725 A9 1.66246 -0.00003 -0.01068 -0.00401 -0.01504 1.64742 A10 2.21383 -0.00019 0.00647 -0.00104 0.00572 2.21955 A11 1.56936 -0.00021 0.00505 0.00143 0.00670 1.57606 A12 1.52238 -0.00016 0.00764 -0.00269 0.00490 1.52728 A13 2.20582 0.00024 0.00041 0.00020 0.00068 2.20650 A14 1.90603 -0.00028 0.00177 -0.00031 0.00136 1.90739 A15 2.17127 0.00004 -0.00225 0.00015 -0.00203 2.16924 A16 2.16093 -0.00057 0.00191 -0.00083 0.00113 2.16206 A17 1.90795 0.00149 -0.00443 0.00214 -0.00235 1.90559 A18 2.21425 -0.00092 0.00254 -0.00134 0.00125 2.21550 A19 1.90826 -0.00076 0.00297 -0.00148 0.00155 1.90980 A20 2.16795 0.00058 -0.00349 0.00149 -0.00203 2.16592 A21 2.20698 0.00018 0.00053 -0.00001 0.00048 2.20746 A22 1.86785 -0.00008 0.00532 -0.00144 0.00416 1.87201 A23 1.96722 -0.00036 -0.00613 -0.00237 -0.00909 1.95813 A24 1.98167 -0.00006 -0.00262 -0.00111 -0.00371 1.97796 A25 1.93005 0.00030 0.00090 0.00255 0.00349 1.93354 A26 1.92957 0.00022 0.00221 0.00223 0.00444 1.93401 A27 1.78829 0.00000 0.00013 0.00044 0.00074 1.78902 A28 2.39760 0.00060 0.01730 0.00672 0.02210 2.41970 A29 2.15765 0.00006 -0.00088 0.00041 -0.00043 2.15723 A30 1.91447 -0.00008 -0.00085 -0.00032 -0.00134 1.91314 A31 2.21106 0.00002 0.00177 -0.00009 0.00173 2.21279 A32 2.20666 -0.00023 -0.00123 0.00021 -0.00093 2.20574 A33 1.90266 0.00059 0.00094 0.00012 0.00087 1.90352 A34 2.17383 -0.00036 0.00033 -0.00035 0.00007 2.17391 A35 2.16207 0.00004 0.00185 -0.00042 0.00140 2.16347 A36 1.91313 -0.00033 0.00012 -0.00033 -0.00017 1.91295 A37 2.20780 0.00029 -0.00193 0.00083 -0.00113 2.20667 A38 1.90569 -0.00017 -0.00009 0.00019 0.00017 1.90585 A39 2.17407 -0.00014 0.00208 -0.00085 0.00119 2.17526 A40 2.20342 0.00031 -0.00197 0.00065 -0.00136 2.20206 D1 -1.00158 -0.00048 -0.00870 -0.00406 -0.01275 -1.01433 D2 2.09959 -0.00003 -0.01126 0.00106 -0.01014 2.08945 D3 -2.63190 -0.00019 -0.00722 -0.00312 -0.01042 -2.64232 D4 1.09232 -0.00038 -0.01206 -0.00287 -0.01494 1.07738 D5 -2.08970 0.00007 -0.01462 0.00226 -0.01233 -2.10203 D6 -0.53800 -0.00009 -0.01057 -0.00192 -0.01262 -0.55061 D7 -3.10202 -0.00045 -0.00434 -0.00206 -0.00647 -3.10849 D8 -0.00085 0.00000 -0.00690 0.00306 -0.00386 -0.00472 D9 1.55085 -0.00017 -0.00286 -0.00111 -0.00414 1.54670 D10 1.05365 0.00004 0.00791 -0.00153 0.00637 1.06002 D11 -2.09884 0.00008 0.01412 -0.00442 0.00969 -2.08915 D12 -1.04051 -0.00015 0.01095 -0.00293 0.00805 -1.03246 D13 2.09019 -0.00011 0.01716 -0.00581 0.01137 2.10156 D14 -3.13494 0.00005 0.00145 -0.00251 -0.00102 -3.13597 D15 -0.00425 0.00009 0.00766 -0.00540 0.00230 -0.00195 D16 -3.12404 -0.00019 0.00693 -0.00376 0.00305 -3.12098 D17 0.00516 -0.00007 0.00393 0.00007 0.00396 0.00912 D18 -0.02449 0.00029 0.00389 0.00161 0.00553 -0.01896 D19 3.10471 0.00040 0.00090 0.00544 0.00644 3.11114 D20 1.50819 -0.00009 0.01548 0.00146 0.01723 1.52542 D21 -1.64580 0.00002 0.01248 0.00529 0.01814 -1.62766 D22 0.31038 -0.00030 -0.01976 -0.01403 -0.03412 0.27627 D23 -1.85063 -0.00021 -0.01681 -0.01412 -0.03123 -1.88186 D24 2.21776 -0.00004 -0.02300 -0.01309 -0.03642 2.18133 D25 -0.00814 0.00014 0.00111 -0.00371 -0.00252 -0.01065 D26 3.13411 0.00003 -0.00150 0.00079 -0.00070 3.13341 D27 3.12136 0.00025 -0.00179 0.00003 -0.00161 3.11975 D28 -0.01958 0.00014 -0.00440 0.00453 0.00021 -0.01937 D29 0.00741 -0.00013 -0.00573 0.00567 -0.00011 0.00730 D30 -3.13486 -0.00002 -0.00306 0.00105 -0.00198 -3.13684 D31 3.13769 -0.00009 0.00068 0.00268 0.00334 3.14103 D32 -0.00458 0.00002 0.00335 -0.00195 0.00147 -0.00312 D33 -2.95376 0.00006 0.06047 0.02938 0.08979 -2.86397 D34 -0.82822 0.00016 0.06144 0.03011 0.09133 -0.73689 D35 1.19541 -0.00012 0.05555 0.02830 0.08361 1.27902 D36 -0.97641 -0.00030 -0.00001 -0.00674 -0.00678 -0.98320 D37 2.16728 -0.00049 -0.01302 -0.00399 -0.01709 2.15019 D38 1.11354 -0.00043 0.00330 -0.00840 -0.00518 1.10836 D39 -2.02595 -0.00062 -0.00971 -0.00564 -0.01549 -2.04143 D40 -3.11283 -0.00004 0.00635 -0.00443 0.00195 -3.11088 D41 0.03087 -0.00023 -0.00666 -0.00168 -0.00836 0.02251 D42 1.00705 0.00035 0.01005 0.00415 0.01458 1.02163 D43 -2.15432 0.00051 0.01211 0.00816 0.02075 -2.13357 D44 -1.09239 0.00033 0.00342 0.00517 0.00857 -1.08383 D45 2.02942 0.00049 0.00548 0.00918 0.01473 2.04416 D46 3.13364 -0.00012 0.00129 0.00097 0.00211 3.13575 D47 -0.02773 0.00004 0.00335 0.00499 0.00828 -0.01946 D48 3.12712 0.00014 0.00275 0.00073 0.00351 3.13063 D49 -0.02323 0.00032 0.00737 -0.00185 0.00560 -0.01763 D50 -0.01229 -0.00006 -0.01074 0.00359 -0.00721 -0.01949 D51 3.12055 0.00012 -0.00612 0.00101 -0.00512 3.11543 D52 0.00492 -0.00031 -0.00521 0.00524 -0.00009 0.00483 D53 -3.14102 -0.00003 -0.00393 0.00187 -0.00207 3.14009 D54 3.13795 -0.00012 -0.00071 0.00272 0.00194 3.13990 D55 -0.00799 0.00016 0.00057 -0.00065 -0.00004 -0.00803 D56 0.01559 0.00015 0.00075 -0.00628 -0.00543 0.01016 D57 -3.12156 -0.00013 -0.00057 -0.00283 -0.00342 -3.12497 D58 3.13676 0.00031 0.00295 -0.00215 0.00096 3.13773 D59 -0.00039 0.00003 0.00163 0.00130 0.00298 0.00259 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.392723 0.001800 NO RMS Displacement 0.072215 0.001200 NO Predicted change in Energy=-1.227670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955748 -1.013127 0.145098 2 1 0 -0.757338 0.005551 0.478165 3 1 0 -2.035221 -1.146632 0.158319 4 6 0 -0.366177 -1.268943 -1.219644 5 1 0 -0.617549 -0.694708 -2.090867 6 6 0 0.516494 -2.257606 -1.137571 7 1 0 1.110652 -2.651146 -1.942260 8 6 0 -0.258373 -2.031770 1.006764 9 1 0 -0.436053 -2.147609 2.058901 10 6 0 0.578340 -2.741134 0.254558 11 1 0 1.211960 -3.543304 0.586125 12 6 0 -3.492870 -3.778699 -1.675621 13 1 0 -2.517528 -3.439654 -2.009216 14 1 0 -3.668988 -4.753572 -2.129676 15 6 0 -3.582749 -3.864212 -0.173858 16 1 0 -2.912752 -4.447402 0.429194 17 6 0 -4.591424 -3.111635 0.256649 18 1 0 -4.901611 -2.984977 1.277658 19 6 0 -4.604528 -2.822162 -2.014679 20 1 0 -4.843986 -2.510647 -3.014373 21 6 0 -5.231105 -2.453681 -0.901323 22 1 0 -6.073490 -1.789506 -0.837831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089957 0.000000 3 H 1.087777 1.750089 0.000000 4 C 1.508495 2.158680 2.167822 0.000000 5 H 2.283705 2.666426 2.696826 1.073296 0.000000 6 C 2.315484 3.058616 3.069991 1.327892 2.153481 7 H 3.363061 4.050418 4.070935 2.147948 2.614654 8 C 1.505468 2.163114 2.158823 2.355933 3.392943 9 H 2.284683 2.690362 2.677967 3.394966 4.400505 10 C 2.313313 3.062404 3.063070 2.287516 3.334521 11 H 3.360842 4.060070 4.058478 3.305153 4.316004 12 C 4.171378 5.142226 3.523615 4.035220 4.236851 13 H 3.601146 4.599431 3.191986 3.156536 3.339359 14 H 5.150455 6.158554 4.573197 4.886651 5.078106 15 C 3.889929 4.835612 3.144905 4.263264 4.744796 16 H 3.962930 4.947423 3.426152 4.393894 5.069652 17 C 4.199323 4.946325 3.225690 4.840213 5.209995 18 H 4.554197 5.172760 3.584497 5.454489 5.911470 19 C 4.609863 5.386196 3.759077 4.583469 4.519720 20 H 5.229074 5.935467 4.451481 4.981331 4.691830 21 C 4.631292 5.288232 3.611771 5.017216 5.078769 22 H 5.268794 5.763293 4.208708 5.743708 5.704031 6 7 8 9 10 6 C 0.000000 7 H 1.074905 0.000000 8 C 2.291199 3.309773 0.000000 9 H 3.337197 4.319160 1.073304 0.000000 10 C 1.475008 2.262181 1.330075 2.153351 0.000000 11 H 2.260049 2.683084 2.150244 2.613997 1.074657 12 C 4.321831 4.747093 4.550706 5.094237 4.623514 13 H 3.370800 3.713478 4.022692 4.748842 3.898333 14 H 4.973165 5.224967 5.373803 5.898058 5.270130 15 C 4.507074 5.160116 3.975323 4.222989 4.331225 16 H 4.360010 5.003810 3.635188 3.752204 3.889675 17 C 5.363212 6.128697 4.528147 4.630828 5.183024 18 H 5.976475 6.828369 4.747804 4.610069 5.579969 19 C 5.226175 5.718197 5.351906 5.867304 5.658456 20 H 5.685171 6.052015 6.117738 6.730512 6.335666 21 C 5.755793 6.429652 5.342927 5.643503 5.930290 22 H 6.613384 7.319432 6.105474 6.348228 6.807771 11 12 13 14 15 11 H 0.000000 12 C 5.225547 0.000000 13 H 4.544846 1.085140 0.000000 14 H 5.715241 1.089752 1.751214 0.000000 15 C 4.865161 1.506879 2.164136 2.150261 0.000000 16 H 4.225550 2.283407 2.667883 2.685786 1.073628 17 C 5.828736 2.320661 3.089140 3.039966 1.330088 18 H 6.177839 3.366958 4.085844 4.032023 2.149267 19 C 6.412157 1.505226 2.176440 2.149140 2.349153 20 H 7.120706 2.285985 2.699223 2.682168 3.389894 21 C 6.701706 2.318765 3.092421 3.039500 2.288204 22 H 7.627663 3.364280 4.091453 4.029414 3.308935 16 17 18 19 20 16 H 0.000000 17 C 2.152205 0.000000 18 H 2.610390 1.074577 0.000000 19 C 3.387628 2.289738 3.309720 0.000000 20 H 4.397595 3.335351 4.318546 1.074138 0.000000 21 C 3.334660 1.477496 2.266891 1.329639 2.148974 22 H 4.319725 2.267693 2.697729 2.146904 2.601741 21 22 21 C 0.000000 22 H 1.074603 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.657157 0.415650 1.189994 2 1 0 -2.136521 0.664627 2.136687 3 1 0 -0.593888 0.610162 1.311988 4 6 0 -1.933694 -1.013419 0.793959 5 1 0 -1.677022 -1.857852 1.404711 6 6 0 -2.567740 -1.030175 -0.372661 7 1 0 -2.911662 -1.901612 -0.899669 8 6 0 -2.238209 1.198772 0.043027 9 1 0 -2.218860 2.270012 -0.020629 10 6 0 -2.751318 0.354271 -0.847274 11 1 0 -3.231317 0.615253 -1.772680 12 6 0 1.714939 -0.839061 -0.920708 13 1 0 0.758552 -1.341934 -0.820851 14 1 0 2.183322 -1.212933 -1.830871 15 6 0 1.567320 0.659689 -0.972120 16 1 0 0.956570 1.172228 -1.691123 17 6 0 2.289691 1.213040 -0.002009 18 1 0 2.385884 2.263909 0.200816 19 6 0 2.619232 -1.036927 0.266225 20 1 0 2.946231 -1.997777 0.617805 21 6 0 2.947894 0.145169 0.778641 22 1 0 3.592961 0.313855 1.621377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4694061 0.6524523 0.6272406 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.9887520882 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.013005 0.000976 -0.001472 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.605764936 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0007 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 -0.000660152 0.001655812 -0.000327238 2 1 -0.000070807 -0.000208215 0.000191736 3 1 -0.000075931 -0.000007920 -0.000329131 4 6 -0.000198251 0.002430044 0.004411443 5 1 -0.000402804 -0.000864830 -0.000715971 6 6 0.001185569 -0.001459180 -0.001264789 7 1 -0.000330103 -0.000136423 0.000071436 8 6 0.000991742 -0.000122830 -0.004351238 9 1 0.000052668 -0.000181802 0.000080257 10 6 0.000445117 -0.000685823 0.001948727 11 1 -0.000004388 0.000107438 0.000314022 12 6 -0.002181871 -0.001315440 0.002144611 13 1 0.000992168 0.001061836 -0.000767921 14 1 0.001034640 -0.000290477 -0.000706467 15 6 -0.001190509 0.000466350 -0.000363378 16 1 -0.000640251 -0.000369473 -0.000139662 17 6 0.001018197 0.000324557 -0.000951953 18 1 -0.000011554 0.000152797 -0.000108492 19 6 -0.000378592 0.000723779 0.000954741 20 1 0.000162739 -0.000356258 0.000153221 21 6 0.000096096 -0.000980415 -0.000640639 22 1 0.000166280 0.000056471 0.000396685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004411443 RMS 0.001123551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228854 RMS 0.000515751 Search for a local minimum. Step number 30 out of a maximum of 132 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 27 28 29 30 DE= -2.44D-04 DEPred=-1.23D-04 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D+00 8.7254D-01 Trust test= 1.99D+00 RLast= 2.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.00398 0.01077 0.01288 0.01381 Eigenvalues --- 0.01542 0.01833 0.01874 0.01901 0.02097 Eigenvalues --- 0.02178 0.02461 0.02644 0.03353 0.04743 Eigenvalues --- 0.05610 0.05969 0.06274 0.06605 0.08114 Eigenvalues --- 0.08699 0.10485 0.12155 0.15590 0.15915 Eigenvalues --- 0.15970 0.16010 0.16014 0.16038 0.16367 Eigenvalues --- 0.16446 0.18605 0.20109 0.21530 0.24973 Eigenvalues --- 0.25356 0.28360 0.29286 0.30444 0.31832 Eigenvalues --- 0.32080 0.32425 0.33033 0.34756 0.34931 Eigenvalues --- 0.34956 0.35023 0.35080 0.35102 0.35185 Eigenvalues --- 0.35286 0.35549 0.36993 0.42051 0.43621 Eigenvalues --- 0.45099 0.48980 0.49761 0.50000 0.50000 Eigenvalues --- 0.50000 0.50002 0.51223 0.63834 0.80529 Eigenvalues --- 1.19091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.64357428D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09912 -0.53555 -1.12126 0.47218 0.08551 Iteration 1 RMS(Cart)= 0.10143516 RMS(Int)= 0.00741091 Iteration 2 RMS(Cart)= 0.01438433 RMS(Int)= 0.00066087 Iteration 3 RMS(Cart)= 0.00010416 RMS(Int)= 0.00065842 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00065842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.69197 0.00051 0.05990 0.02000 0.08024 -0.61173 Y4 -2.39796 0.00000 0.05094 0.01518 0.06602 -2.33194 Z4 -2.30479 0.00122 -0.00344 0.00195 -0.00130 -2.30610 X8 -0.48825 0.00037 0.07008 0.02209 0.09305 -0.39520 Y8 -3.83949 0.00052 0.00405 0.00211 0.00651 -3.83298 Z8 1.90251 -0.00132 -0.01353 -0.00758 -0.02125 1.88126 X15 -6.77041 -0.00135 -0.03845 -0.01202 -0.05110 -6.82152 Y15 -7.30230 0.00012 -0.01583 -0.00314 -0.01800 -7.32030 Z15 -0.32854 0.00065 0.04781 0.01487 0.06289 -0.26566 X17 -8.67653 0.00047 -0.09153 -0.03007 -0.12219 -8.79873 Y17 -5.88014 -0.00064 -0.03916 -0.01415 -0.05453 -5.93466 Z17 0.48500 -0.00056 -0.03084 -0.00924 -0.04033 0.44467 R1 2.05972 -0.00015 0.00090 -0.00012 0.00078 2.06050 R2 2.05560 0.00007 -0.00084 0.00017 -0.00067 2.05493 R3 2.85064 -0.00124 0.00340 -0.00188 0.00166 2.85230 R4 2.84492 0.00046 -0.00110 0.00050 -0.00079 2.84413 R5 2.02824 0.00021 -0.00030 0.00019 -0.00011 2.02813 R6 2.50935 0.00223 0.00025 0.00023 0.00041 2.50976 R7 5.96499 0.00008 0.20802 0.07245 0.27945 6.24444 R8 2.03128 -0.00019 -0.00010 0.00005 -0.00004 2.03123 R9 2.78736 0.00044 -0.00104 0.00060 -0.00019 2.78717 R10 2.02825 0.00009 -0.00028 0.00038 0.00009 2.02834 R11 2.51348 -0.00094 0.00078 -0.00059 0.00041 2.51389 R12 2.03081 0.00001 0.00012 -0.00013 -0.00001 2.03080 R13 2.05062 0.00147 0.00039 0.00363 0.00288 2.05350 R14 2.05933 0.00039 -0.00103 0.00042 -0.00060 2.05873 R15 2.84759 -0.00104 0.00202 -0.00099 0.00067 2.84826 R16 2.84447 -0.00012 -0.00134 0.00050 -0.00075 2.84371 R17 2.02886 -0.00028 -0.00003 -0.00025 -0.00028 2.02858 R18 2.03066 -0.00008 0.00012 0.00008 0.00020 2.03085 R19 2.79206 -0.00074 -0.00126 -0.00019 -0.00129 2.79077 R20 2.02983 -0.00028 0.00015 -0.00028 -0.00013 2.02969 R21 2.51265 -0.00100 -0.00010 0.00012 0.00039 2.51304 R22 2.03071 -0.00007 -0.00018 0.00014 -0.00005 2.03066 A1 1.86673 -0.00015 -0.00116 0.00070 -0.00041 1.86632 A2 1.94315 0.00054 -0.00740 0.00446 -0.00296 1.94019 A3 1.95320 0.00033 -0.00652 0.00258 -0.00388 1.94933 A4 1.95847 0.00001 0.00597 -0.00301 0.00282 1.96129 A5 1.94947 0.00038 0.00688 -0.00271 0.00395 1.95342 A6 1.79469 -0.00110 0.00233 -0.00203 0.00044 1.79513 A7 2.15568 0.00006 -0.00287 0.00190 -0.00118 2.15450 A8 1.90725 0.00066 -0.00328 0.00234 -0.00088 1.90637 A9 1.64742 0.00002 -0.01818 -0.00095 -0.02008 1.62734 A10 2.21955 -0.00071 0.00629 -0.00434 0.00236 2.22191 A11 1.57606 -0.00020 0.00059 0.00522 0.00647 1.58253 A12 1.52728 -0.00024 0.00606 -0.00255 0.00338 1.53065 A13 2.20650 0.00021 0.00055 -0.00033 0.00031 2.20680 A14 1.90739 -0.00044 0.00168 -0.00122 0.00031 1.90770 A15 2.16924 0.00023 -0.00224 0.00154 -0.00060 2.16864 A16 2.16206 -0.00077 0.00129 -0.00079 0.00057 2.16263 A17 1.90559 0.00189 -0.00186 0.00187 -0.00017 1.90543 A18 2.21550 -0.00112 0.00062 -0.00107 -0.00038 2.21513 A19 1.90980 -0.00101 0.00111 -0.00096 0.00029 1.91009 A20 2.16592 0.00082 -0.00156 0.00132 -0.00031 2.16561 A21 2.20746 0.00020 0.00045 -0.00036 0.00002 2.20748 A22 1.87201 -0.00040 0.00368 -0.00513 -0.00050 1.87151 A23 1.95813 0.00001 -0.00844 0.00237 -0.00768 1.95045 A24 1.97796 0.00001 -0.00665 -0.00249 -0.00924 1.96872 A25 1.93354 0.00042 0.00440 0.00401 0.00836 1.94190 A26 1.93401 0.00033 0.00570 0.00352 0.00921 1.94322 A27 1.78902 -0.00032 0.00145 -0.00170 0.00031 1.78933 A28 2.41970 0.00009 0.02831 -0.00084 0.02161 2.44131 A29 2.15723 -0.00007 0.00012 -0.00058 -0.00019 2.15704 A30 1.91314 0.00032 -0.00231 0.00200 -0.00095 1.91219 A31 2.21279 -0.00025 0.00212 -0.00140 0.00099 2.21378 A32 2.20574 -0.00003 -0.00145 0.00106 -0.00019 2.20555 A33 1.90352 0.00033 0.00152 -0.00093 0.00013 1.90365 A34 2.17391 -0.00030 -0.00004 -0.00009 0.00008 2.17398 A35 2.16347 -0.00021 0.00166 -0.00170 -0.00012 2.16335 A36 1.91295 -0.00013 -0.00049 0.00097 0.00059 1.91355 A37 2.20667 0.00034 -0.00099 0.00063 -0.00043 2.20624 A38 1.90585 -0.00019 0.00031 -0.00037 0.00011 1.90597 A39 2.17526 -0.00030 0.00104 -0.00104 -0.00009 2.17516 A40 2.20206 0.00049 -0.00134 0.00144 0.00000 2.20205 D1 -1.01433 -0.00040 -0.02441 0.00482 -0.01956 -1.03389 D2 2.08945 0.00002 -0.01240 0.00182 -0.01041 2.07904 D3 -2.64232 -0.00018 -0.01254 -0.00106 -0.01386 -2.65618 D4 1.07738 -0.00020 -0.02694 0.00674 -0.02021 1.05717 D5 -2.10203 0.00022 -0.01492 0.00374 -0.01106 -2.11309 D6 -0.55061 0.00002 -0.01507 0.00086 -0.01451 -0.56512 D7 -3.10849 -0.00041 -0.01442 0.00078 -0.01381 -3.12230 D8 -0.00472 0.00001 -0.00241 -0.00222 -0.00466 -0.00938 D9 1.54670 -0.00019 -0.00255 -0.00510 -0.00811 1.53859 D10 1.06002 -0.00001 0.00795 -0.00444 0.00345 1.06347 D11 -2.08915 0.00001 0.01427 -0.00275 0.01150 -2.07764 D12 -1.03246 -0.00031 0.00915 -0.00523 0.00393 -1.02853 D13 2.10156 -0.00029 0.01546 -0.00355 0.01198 2.11354 D14 -3.13597 0.00015 -0.00265 0.00091 -0.00168 -3.13765 D15 -0.00195 0.00016 0.00367 0.00259 0.00638 0.00443 D16 -3.12098 -0.00021 -0.00072 0.00094 -0.00006 -3.12104 D17 0.00912 -0.00017 0.00047 0.00112 0.00152 0.01064 D18 -0.01896 0.00025 0.01135 -0.00202 0.00944 -0.00952 D19 3.11114 0.00030 0.01254 -0.00183 0.01102 3.12216 D20 1.52542 -0.00013 0.01638 0.00288 0.02002 1.54543 D21 -1.62766 -0.00009 0.01757 0.00306 0.02160 -1.60607 D22 0.27627 -0.00040 -0.04827 -0.01671 -0.06572 0.21055 D23 -1.88186 -0.00044 -0.04428 -0.01906 -0.06399 -1.94585 D24 2.18133 0.00025 -0.05079 -0.01452 -0.06598 2.11535 D25 -0.01065 0.00029 0.00193 0.00062 0.00275 -0.00790 D26 3.13341 0.00007 0.00192 0.00118 0.00309 3.13651 D27 3.11975 0.00033 0.00311 0.00079 0.00430 3.12405 D28 -0.01937 0.00011 0.00311 0.00135 0.00464 -0.01473 D29 0.00730 -0.00026 -0.00354 -0.00206 -0.00578 0.00152 D30 -3.13684 -0.00003 -0.00355 -0.00263 -0.00613 3.14022 D31 3.14103 -0.00025 0.00301 -0.00031 0.00259 -3.13957 D32 -0.00312 -0.00001 0.00301 -0.00088 0.00224 -0.00088 D33 -2.86397 -0.00003 0.11253 0.03339 0.14566 -2.71830 D34 -0.73689 0.00023 0.11525 0.03639 0.15098 -0.58591 D35 1.27902 -0.00016 0.10689 0.03418 0.14033 1.41935 D36 -0.98320 -0.00028 -0.01195 -0.00590 -0.01810 -1.00130 D37 2.15019 -0.00036 -0.02595 -0.00266 -0.02916 2.12103 D38 1.10836 -0.00050 -0.00988 -0.00808 -0.01818 1.09018 D39 -2.04143 -0.00058 -0.02387 -0.00484 -0.02923 -2.07067 D40 -3.11088 -0.00010 -0.00049 -0.00309 -0.00338 -3.11426 D41 0.02251 -0.00018 -0.01448 0.00014 -0.01444 0.00807 D42 1.02163 0.00012 0.01452 0.00155 0.01714 1.03877 D43 -2.13357 0.00015 0.02512 -0.00605 0.02042 -2.11315 D44 -1.08383 0.00040 0.01021 0.00735 0.01759 -1.06624 D45 2.04416 0.00043 0.02081 -0.00024 0.02087 2.06503 D46 3.13575 -0.00007 0.00174 0.00203 0.00339 3.13913 D47 -0.01946 -0.00003 0.01234 -0.00557 0.00667 -0.01279 D48 3.13063 0.00012 0.00688 -0.00115 0.00585 3.13648 D49 -0.01763 0.00030 0.01149 0.00477 0.01652 -0.00111 D50 -0.01949 0.00004 -0.00768 0.00222 -0.00566 -0.02516 D51 3.11543 0.00023 -0.00307 0.00814 0.00501 3.12043 D52 0.00483 -0.00034 -0.00332 -0.00862 -0.01230 -0.00747 D53 3.14009 -0.00002 -0.00137 -0.00379 -0.00517 3.13492 D54 3.13990 -0.00016 0.00118 -0.00284 -0.00187 3.13802 D55 -0.00803 0.00016 0.00313 0.00200 0.00526 -0.00277 D56 0.01016 0.00022 -0.00630 0.00858 0.00255 0.01272 D57 -3.12497 -0.00010 -0.00832 0.00367 -0.00471 -3.12969 D58 3.13773 0.00025 0.00469 0.00073 0.00594 -3.13952 D59 0.00259 -0.00007 0.00268 -0.00418 -0.00133 0.00126 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.629463 0.001800 NO RMS Displacement 0.111668 0.001200 NO Predicted change in Energy=-1.584818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911801 -1.000452 0.149997 2 1 0 -0.710111 0.013222 0.497409 3 1 0 -1.991193 -1.131506 0.165025 4 6 0 -0.323715 -1.234009 -1.220334 5 1 0 -0.589104 -0.655323 -2.084357 6 6 0 0.567190 -2.216619 -1.152256 7 1 0 1.162749 -2.595758 -1.962772 8 6 0 -0.209131 -2.028327 0.995519 9 1 0 -0.382998 -2.159407 2.046554 10 6 0 0.634871 -2.718262 0.233068 11 1 0 1.277580 -3.517804 0.553273 12 6 0 -3.529737 -3.904639 -1.645368 13 1 0 -2.581726 -3.514974 -2.006309 14 1 0 -3.626524 -4.921054 -2.025363 15 6 0 -3.609790 -3.873736 -0.140580 16 1 0 -2.902838 -4.363383 0.501936 17 6 0 -4.656085 -3.140488 0.235307 18 1 0 -4.966516 -2.943689 1.245179 19 6 0 -4.702604 -3.054031 -2.052009 20 1 0 -4.966152 -2.843744 -3.071785 21 6 0 -5.345213 -2.630884 -0.967349 22 1 0 -6.225916 -2.015388 -0.951713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090371 0.000000 3 H 1.087422 1.749872 0.000000 4 C 1.509371 2.157667 2.170302 0.000000 5 H 2.283765 2.669664 2.693014 1.073239 0.000000 6 C 2.315673 3.053700 3.075390 1.328108 2.154872 7 H 3.363414 4.045599 4.076629 2.148290 2.617070 8 C 1.505051 2.160328 2.160961 2.356709 3.393398 9 H 2.284674 2.688340 2.680116 3.395944 4.401042 10 C 2.313000 3.056119 3.068980 2.287853 3.335309 11 H 3.360518 4.052430 4.065715 3.305382 4.316874 12 C 4.302467 5.281232 3.651699 4.194222 4.404326 13 H 3.709599 4.713779 3.277857 3.304417 3.486293 14 H 5.241471 6.262341 4.672556 5.015069 5.236970 15 C 3.952131 4.891177 3.198918 4.351128 4.822965 16 H 3.923951 4.895176 3.374853 4.405800 5.078581 17 C 4.313548 5.058191 3.338054 4.952069 5.300681 18 H 4.627775 5.236360 3.647367 5.527871 5.956858 19 C 4.841094 5.643365 3.995384 4.814439 4.761904 20 H 5.496850 6.246221 4.717953 5.250841 4.992269 21 C 4.854061 5.533622 3.844458 5.218304 5.269831 22 H 5.521202 6.053041 4.467799 5.959755 5.908156 6 7 8 9 10 6 C 0.000000 7 H 1.074883 0.000000 8 C 2.291520 3.309912 0.000000 9 H 3.337441 4.319077 1.073353 0.000000 10 C 1.474906 2.261719 1.330294 2.153395 0.000000 11 H 2.259771 2.682133 2.150450 2.613934 1.074651 12 C 4.458406 4.881940 4.639100 5.155393 4.720166 13 H 3.511525 3.855898 4.104911 4.806003 3.999507 14 H 5.065917 5.324289 5.401126 5.893017 5.302102 15 C 4.606158 5.265999 4.032460 4.258481 4.414961 16 H 4.402959 5.072306 3.598912 3.686862 3.910767 17 C 5.482834 6.243966 4.646528 4.743671 5.307778 18 H 6.074391 6.926752 4.851075 4.718679 5.696554 19 C 5.411242 5.883905 5.525467 6.021425 5.815750 20 H 5.890310 6.233364 6.311664 6.904419 6.504556 21 C 5.929782 6.583742 5.531298 5.824901 6.100003 22 H 6.799044 7.480069 6.324047 6.568868 6.997723 11 12 13 14 15 11 H 0.000000 12 C 5.300373 0.000000 13 H 4.630951 1.086666 0.000000 14 H 5.715654 1.089432 1.751863 0.000000 15 C 4.949192 1.507233 2.160225 2.156285 0.000000 16 H 4.265388 2.283497 2.667246 2.687370 1.073481 17 C 5.954146 2.321535 3.077019 3.056311 1.331794 18 H 6.308492 3.367940 4.072562 4.049938 2.150818 19 C 6.539509 1.504828 2.170870 2.155094 2.349408 20 H 7.251178 2.285487 2.696530 2.684179 3.390068 21 C 6.852759 2.319076 3.081868 3.052566 2.289087 22 H 7.799018 3.364492 4.079344 4.043817 3.309910 16 17 18 19 20 16 H 0.000000 17 C 2.154167 0.000000 18 H 2.612797 1.074681 0.000000 19 C 3.387652 2.289421 3.309572 0.000000 20 H 4.397504 3.334824 4.318120 1.074068 0.000000 21 C 3.335497 1.476812 2.266393 1.329844 2.148871 22 H 4.320766 2.266988 2.697066 2.147070 2.601515 21 22 21 C 0.000000 22 H 1.074578 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.755776 0.500909 1.156255 2 1 0 -2.264377 0.827068 2.063920 3 1 0 -0.696922 0.705634 1.295551 4 6 0 -2.026783 -0.956771 0.873544 5 1 0 -1.776774 -1.747773 1.554466 6 6 0 -2.636247 -1.068498 -0.301165 7 1 0 -2.971046 -1.979719 -0.762639 8 6 0 -2.304666 1.186666 -0.065889 9 1 0 -2.281738 2.249007 -0.217518 10 6 0 -2.804923 0.272157 -0.892386 11 1 0 -3.266900 0.456421 -1.845013 12 6 0 1.778294 -0.856592 -0.887947 13 1 0 0.836602 -1.372971 -0.722380 14 1 0 2.193145 -1.233577 -1.822101 15 6 0 1.594589 0.638648 -0.935495 16 1 0 0.938466 1.134752 -1.625236 17 6 0 2.341219 1.209836 0.007885 18 1 0 2.417544 2.262638 0.209677 19 6 0 2.746639 -1.030275 0.250758 20 1 0 3.114868 -1.982234 0.585129 21 6 0 3.069110 0.159913 0.748703 22 1 0 3.748389 0.344795 1.560563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4960080 0.6157175 0.5924791 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 455.9785677741 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.022602 0.001368 -0.001663 Ang= 2.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606023524 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0007 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 -0.000345360 0.002028835 -0.000708525 2 1 -0.000278399 -0.000341765 0.000153901 3 1 -0.000376140 -0.000226604 -0.000372556 4 6 -0.000930693 0.001599323 0.004993873 5 1 0.000056933 -0.000667521 -0.000729444 6 6 0.000964218 -0.001161831 -0.001466184 7 1 -0.000379660 -0.000136190 0.000032545 8 6 0.001589175 -0.000135983 -0.004292582 9 1 0.000025751 -0.000148889 0.000056441 10 6 0.000191131 -0.000663916 0.002047024 11 1 -0.000072521 0.000047048 0.000316369 12 6 -0.001012463 -0.000484867 0.002297981 13 1 0.000671607 0.000449417 -0.000692632 14 1 0.000700525 -0.000115769 -0.000597040 15 6 -0.002197318 0.002408308 -0.000171868 16 1 -0.000513897 -0.000363984 0.000010099 17 6 0.001796190 -0.002178403 -0.001237007 18 1 0.000064868 0.000157454 -0.000190532 19 6 -0.001227861 0.000434806 0.001057093 20 1 0.000148136 -0.000399451 0.000122174 21 6 0.000962593 -0.000186895 -0.001005850 22 1 0.000163186 0.000086877 0.000376720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993873 RMS 0.001226667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471042 RMS 0.000616930 Search for a local minimum. Step number 31 out of a maximum of 132 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 30 31 DE= -2.59D-04 DEPred=-1.58D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 5.0454D+00 1.3756D+00 Trust test= 1.63D+00 RLast= 4.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00079 0.00376 0.01094 0.01279 0.01345 Eigenvalues --- 0.01541 0.01834 0.01895 0.02021 0.02095 Eigenvalues --- 0.02254 0.02405 0.02841 0.03373 0.04746 Eigenvalues --- 0.05581 0.05915 0.06206 0.06556 0.08127 Eigenvalues --- 0.08744 0.10612 0.12111 0.15690 0.15916 Eigenvalues --- 0.15972 0.16011 0.16016 0.16040 0.16297 Eigenvalues --- 0.16505 0.18797 0.19815 0.21539 0.25035 Eigenvalues --- 0.25565 0.27831 0.29264 0.30364 0.31897 Eigenvalues --- 0.32055 0.32387 0.32926 0.34757 0.34931 Eigenvalues --- 0.34948 0.35025 0.35096 0.35106 0.35172 Eigenvalues --- 0.35251 0.35594 0.36586 0.40213 0.43098 Eigenvalues --- 0.45205 0.49098 0.49716 0.50000 0.50000 Eigenvalues --- 0.50000 0.50002 0.51295 0.62237 0.73086 Eigenvalues --- 1.18941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.20172499D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16912 1.30867 -2.27868 0.23590 0.56498 Iteration 1 RMS(Cart)= 0.09355142 RMS(Int)= 0.00526549 Iteration 2 RMS(Cart)= 0.00993089 RMS(Int)= 0.00095725 Iteration 3 RMS(Cart)= 0.00004687 RMS(Int)= 0.00095688 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00095688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.61173 0.00027 0.05253 0.02208 0.07535 -0.53638 Y4 -2.33194 -0.00027 0.04252 0.01452 0.05704 -2.27490 Z4 -2.30610 0.00131 0.00095 0.00151 0.00257 -2.30352 X8 -0.39520 0.00024 0.05851 0.02349 0.08314 -0.31207 Y8 -3.83298 0.00052 0.00429 0.00294 0.00772 -3.82526 Z8 1.88126 -0.00135 -0.01646 -0.00798 -0.02455 1.85671 X15 -6.82152 -0.00247 -0.03345 -0.01479 -0.04932 -6.87084 Y15 -7.32030 0.00137 -0.01203 0.00281 -0.00804 -7.32834 Z15 -0.26566 0.00099 0.04176 0.01519 0.05710 -0.20856 X17 -8.79873 0.00196 -0.07759 -0.03079 -0.10916 -8.90789 Y17 -5.93466 -0.00162 -0.03477 -0.02028 -0.05673 -5.99139 Z17 0.44467 -0.00095 -0.02625 -0.00873 -0.03513 0.40954 R1 2.06050 -0.00032 0.00045 -0.00081 -0.00037 2.06014 R2 2.05493 0.00040 -0.00010 0.00053 0.00044 2.05537 R3 2.85230 -0.00158 0.00022 -0.00310 -0.00271 2.84959 R4 2.84413 0.00073 -0.00084 -0.00030 -0.00139 2.84274 R5 2.02813 0.00021 0.00026 0.00030 0.00056 2.02869 R6 2.50976 0.00186 0.00133 -0.00052 0.00077 2.51053 R7 6.24444 -0.00007 0.17397 0.07980 0.25213 6.49658 R8 2.03123 -0.00019 -0.00030 -0.00008 -0.00037 2.03086 R9 2.78717 0.00046 0.00105 0.00002 0.00134 2.78851 R10 2.02834 0.00007 0.00015 0.00042 0.00057 2.02891 R11 2.51389 -0.00123 -0.00054 -0.00112 -0.00144 2.51245 R12 2.03080 0.00002 -0.00012 -0.00021 -0.00032 2.03047 R13 2.05350 0.00088 0.00079 0.00236 0.00138 2.05488 R14 2.05873 0.00025 -0.00004 -0.00043 -0.00047 2.05826 R15 2.84826 -0.00103 -0.00053 -0.00049 -0.00153 2.84673 R16 2.84371 -0.00018 -0.00135 0.00113 -0.00018 2.84353 R17 2.02858 -0.00017 -0.00040 0.00025 -0.00016 2.02843 R18 2.03085 -0.00017 0.00010 -0.00014 -0.00003 2.03082 R19 2.79077 -0.00039 -0.00202 0.00111 -0.00064 2.79013 R20 2.02969 -0.00023 -0.00029 0.00008 -0.00021 2.02949 R21 2.51304 -0.00162 -0.00117 0.00045 -0.00025 2.51279 R22 2.03066 -0.00008 -0.00032 0.00028 -0.00004 2.03062 A1 1.86632 -0.00016 0.00067 0.00061 0.00133 1.86766 A2 1.94019 0.00059 -0.00276 0.00543 0.00259 1.94278 A3 1.94933 0.00032 -0.00630 0.00397 -0.00226 1.94707 A4 1.96129 0.00002 0.00262 -0.00402 -0.00152 1.95976 A5 1.95342 0.00043 0.00737 -0.00463 0.00252 1.95594 A6 1.79513 -0.00119 -0.00174 -0.00129 -0.00278 1.79235 A7 2.15450 0.00018 -0.00164 0.00354 0.00136 2.15587 A8 1.90637 0.00079 0.00081 0.00204 0.00281 1.90918 A9 1.62734 0.00002 -0.01385 -0.00156 -0.01667 1.61068 A10 2.22191 -0.00095 0.00152 -0.00571 -0.00380 2.21810 A11 1.58253 -0.00010 -0.00906 0.00974 0.00165 1.58418 A12 1.53065 -0.00029 0.00091 -0.00567 -0.00479 1.52586 A13 2.20680 0.00015 0.00087 -0.00097 -0.00004 2.20676 A14 1.90770 -0.00040 -0.00020 -0.00119 -0.00151 1.90620 A15 2.16864 0.00025 -0.00061 0.00211 0.00157 2.17020 A16 2.16263 -0.00080 -0.00041 -0.00062 -0.00096 2.16167 A17 1.90543 0.00186 0.00297 0.00116 0.00391 1.90934 A18 2.21513 -0.00106 -0.00250 -0.00053 -0.00296 2.21217 A19 1.91009 -0.00105 -0.00187 -0.00066 -0.00239 1.90771 A20 2.16561 0.00086 0.00189 0.00125 0.00306 2.16868 A21 2.20748 0.00020 -0.00002 -0.00058 -0.00068 2.20680 A22 1.87151 -0.00046 -0.00053 -0.00357 -0.00270 1.86881 A23 1.95045 0.00024 -0.00701 0.00471 -0.00470 1.94575 A24 1.96872 0.00017 -0.00955 -0.00143 -0.01102 1.95770 A25 1.94190 0.00034 0.00707 0.00252 0.00948 1.95139 A26 1.94322 0.00021 0.00917 -0.00046 0.00865 1.95187 A27 1.78933 -0.00046 0.00142 -0.00145 0.00069 1.79002 A28 2.44131 0.00001 0.02460 -0.00269 0.01322 2.45453 A29 2.15704 -0.00020 0.00065 -0.00066 0.00048 2.15752 A30 1.91219 0.00070 -0.00212 0.00250 -0.00043 1.91176 A31 2.21378 -0.00049 0.00124 -0.00186 -0.00014 2.21364 A32 2.20555 -0.00025 -0.00064 0.00032 -0.00007 2.20548 A33 1.90365 0.00070 0.00146 0.00022 0.00115 1.90480 A34 2.17398 -0.00045 -0.00081 -0.00053 -0.00108 2.17290 A35 2.16335 0.00003 -0.00021 -0.00090 -0.00118 2.16217 A36 1.91355 -0.00066 -0.00036 -0.00049 -0.00090 1.91264 A37 2.20624 0.00063 0.00077 0.00143 0.00212 2.20836 A38 1.90597 -0.00027 -0.00004 -0.00066 -0.00047 1.90550 A39 2.17516 -0.00024 -0.00099 -0.00064 -0.00174 2.17343 A40 2.20205 0.00052 0.00101 0.00130 0.00221 2.20426 D1 -1.03389 -0.00026 -0.03444 0.01607 -0.01833 -1.05222 D2 2.07904 0.00010 -0.01035 0.01153 0.00145 2.08049 D3 -2.65618 -0.00017 -0.01404 0.00508 -0.00934 -2.66552 D4 1.05717 -0.00004 -0.03373 0.01788 -0.01586 1.04131 D5 -2.11309 0.00032 -0.00965 0.01334 0.00392 -2.10917 D6 -0.56512 0.00005 -0.01333 0.00689 -0.00687 -0.57199 D7 -3.12230 -0.00023 -0.02459 0.00952 -0.01532 -3.13763 D8 -0.00938 0.00012 -0.00050 0.00498 0.00446 -0.00492 D9 1.53859 -0.00015 -0.00419 -0.00147 -0.00633 1.53226 D10 1.06347 -0.00002 0.00211 -0.00609 -0.00410 1.05937 D11 -2.07764 -0.00013 0.00922 -0.01012 -0.00092 -2.07856 D12 -1.02853 -0.00033 0.00047 -0.00643 -0.00598 -1.03451 D13 2.11354 -0.00045 0.00758 -0.01046 -0.00279 2.11074 D14 -3.13765 0.00014 -0.00531 0.00148 -0.00375 -3.14140 D15 0.00443 0.00003 0.00180 -0.00254 -0.00057 0.00386 D16 -3.12104 -0.00025 -0.00886 -0.00029 -0.00954 -3.13058 D17 0.01064 -0.00020 -0.00086 -0.00548 -0.00644 0.00420 D18 -0.00952 0.00015 0.01595 -0.00485 0.01125 0.00172 D19 3.12216 0.00019 0.02394 -0.01004 0.01435 3.13651 D20 1.54543 -0.00015 0.00555 0.00338 0.00988 1.55532 D21 -1.60607 -0.00010 0.01354 -0.00181 0.01298 -1.59309 D22 0.21055 -0.00031 -0.05178 -0.03240 -0.08501 0.12554 D23 -1.94585 -0.00048 -0.04813 -0.03660 -0.08570 -2.03156 D24 2.11535 0.00046 -0.05074 -0.03057 -0.08190 2.03345 D25 -0.00790 0.00024 0.00205 0.00391 0.00622 -0.00168 D26 3.13651 0.00003 0.00525 0.00052 0.00573 -3.14095 D27 3.12405 0.00028 0.00987 -0.00116 0.00923 3.13327 D28 -0.01473 0.00007 0.01307 -0.00455 0.00874 -0.00599 D29 0.00152 -0.00015 -0.00236 -0.00052 -0.00313 -0.00161 D30 3.14022 0.00007 -0.00565 0.00298 -0.00262 3.13759 D31 -3.13957 -0.00026 0.00504 -0.00470 0.00017 -3.13940 D32 -0.00088 -0.00005 0.00175 -0.00120 0.00067 -0.00020 D33 -2.71830 -0.00004 0.10301 0.05014 0.15283 -2.56547 D34 -0.58591 0.00023 0.10705 0.05381 0.15989 -0.42602 D35 1.41935 -0.00008 0.09783 0.05414 0.15086 1.57021 D36 -1.00130 -0.00015 -0.02398 -0.00503 -0.02930 -1.03060 D37 2.12103 0.00001 -0.02717 -0.00581 -0.03369 2.08735 D38 1.09018 -0.00033 -0.02449 -0.00465 -0.02947 1.06071 D39 -2.07067 -0.00018 -0.02768 -0.00543 -0.03386 -2.10453 D40 -3.11426 -0.00020 -0.00985 -0.00482 -0.01435 -3.12861 D41 0.00807 -0.00004 -0.01304 -0.00561 -0.01873 -0.01066 D42 1.03877 -0.00005 0.01447 0.00083 0.01689 1.05566 D43 -2.11315 0.00008 0.02645 0.00392 0.03231 -2.08084 D44 -1.06624 0.00028 0.01509 0.00677 0.02195 -1.04428 D45 2.06503 0.00040 0.02706 0.00986 0.03738 2.10241 D46 3.13913 0.00004 0.00194 0.00485 0.00624 -3.13781 D47 -0.01279 0.00017 0.01391 0.00795 0.02166 0.00887 D48 3.13648 0.00006 0.00391 0.00497 0.00901 -3.13769 D49 -0.00111 -0.00009 0.00782 0.00163 0.00978 0.00866 D50 -0.02516 0.00023 0.00053 0.00417 0.00446 -0.02070 D51 3.12043 0.00008 0.00445 0.00083 0.00522 3.12565 D52 -0.00747 0.00020 0.00145 0.00368 0.00463 -0.00284 D53 3.13492 0.00012 0.00096 0.00098 0.00195 3.13687 D54 3.13802 0.00005 0.00528 0.00041 0.00538 -3.13978 D55 -0.00277 -0.00002 0.00479 -0.00229 0.00270 -0.00007 D56 0.01272 -0.00023 -0.01005 -0.00736 -0.01699 -0.00427 D57 -3.12969 -0.00015 -0.00956 -0.00460 -0.01425 3.13925 D58 -3.13952 -0.00010 0.00230 -0.00418 -0.00108 -3.14060 D59 0.00126 -0.00003 0.00279 -0.00143 0.00166 0.00292 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.609943 0.001800 NO RMS Displacement 0.100639 0.001200 NO Predicted change in Energy=-1.292639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870255 -0.986059 0.153098 2 1 0 -0.667092 0.021870 0.515440 3 1 0 -1.949908 -1.117121 0.165781 4 6 0 -0.283840 -1.203823 -1.218972 5 1 0 -0.559112 -0.624869 -2.080086 6 6 0 0.604018 -2.190743 -1.167555 7 1 0 1.190574 -2.564982 -1.986606 8 6 0 -0.165138 -2.024240 0.982528 9 1 0 -0.334469 -2.166551 2.033151 10 6 0 0.677651 -2.706375 0.213076 11 1 0 1.321339 -3.507840 0.525845 12 6 0 -3.558891 -4.015168 -1.608551 13 1 0 -2.645000 -3.576644 -2.002161 14 1 0 -3.573109 -5.058609 -1.920561 15 6 0 -3.635892 -3.877988 -0.110363 16 1 0 -2.902718 -4.281513 0.561803 17 6 0 -4.713853 -3.170509 0.216718 18 1 0 -5.026503 -2.908464 1.210943 19 6 0 -4.786760 -3.276800 -2.068301 20 1 0 -5.068326 -3.166512 -3.098808 21 6 0 -5.437984 -2.794814 -1.013914 22 1 0 -6.347623 -2.223157 -1.034886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 H 1.087653 1.750765 0.000000 4 C 1.507939 2.158098 2.168143 0.000000 5 H 2.283502 2.677067 2.687108 1.073537 0.000000 6 C 2.317082 3.056770 3.074571 1.328513 2.153497 7 H 3.364275 4.050056 4.073291 2.148468 2.614227 8 C 1.504315 2.157938 2.162255 2.352398 3.390142 9 H 2.283687 2.683891 2.682912 3.392007 4.398405 10 C 2.314972 3.056644 3.071162 2.287550 3.334793 11 H 3.361756 4.051273 4.067707 3.305976 4.317233 12 C 4.416749 5.401066 3.759755 4.333750 4.551389 13 H 3.808673 4.816610 3.351474 3.437840 3.615242 14 H 5.309533 6.339582 4.745834 5.115750 5.363551 15 C 4.010164 4.941082 3.246719 4.429043 4.891745 16 H 3.893323 4.849668 3.328372 4.416091 5.083612 17 C 4.421438 5.163022 3.443601 5.055104 5.386786 18 H 4.699901 5.298589 3.710352 5.594921 6.000272 19 C 5.051843 5.876105 4.207501 5.029402 4.990579 20 H 5.740476 6.526824 4.958032 5.502476 5.275486 21 C 5.049521 5.747525 4.046358 5.398009 5.445069 22 H 5.739624 6.301753 4.690929 6.151617 6.095394 6 7 8 9 10 6 C 0.000000 7 H 1.074685 0.000000 8 C 2.289581 3.308491 0.000000 9 H 3.335545 4.317748 1.073654 0.000000 10 C 1.475615 2.263113 1.329533 2.151388 0.000000 11 H 2.262056 2.686725 2.149242 2.610120 1.074479 12 C 4.566488 4.980299 4.711162 5.203487 4.793700 13 H 3.629518 3.966778 4.179479 4.859080 4.087132 14 H 5.122505 5.377286 5.408289 5.872361 5.306069 15 C 4.684152 5.342194 4.083739 4.292210 4.481512 16 H 4.433869 5.118193 3.573043 3.637833 3.927049 17 C 5.581747 6.331158 4.753021 4.846273 5.411446 18 H 6.154278 6.999596 4.946402 4.820958 5.794303 19 C 5.572374 6.020123 5.677663 6.154466 5.948937 20 H 6.071025 6.385347 6.480999 7.053107 6.648049 21 C 6.074067 6.703486 5.690560 5.977055 6.238134 22 H 6.952982 7.605723 6.506355 6.750857 7.151600 11 12 13 14 15 11 H 0.000000 12 C 5.350670 0.000000 13 H 4.703976 1.087395 0.000000 14 H 5.687302 1.089184 1.750504 0.000000 15 C 5.011577 1.506425 2.156751 2.162088 0.000000 16 H 4.294475 2.282968 2.671548 2.686156 1.073399 17 C 6.052511 2.319266 3.060804 3.071511 1.330229 18 H 6.412776 3.365743 4.054881 4.067161 2.149331 19 C 6.640169 1.504732 2.163659 2.160930 2.349350 20 H 7.354076 2.284617 2.691348 2.684021 3.389523 21 C 6.969054 2.318156 3.064090 3.069941 2.288494 22 H 7.930906 3.364137 4.059183 4.064743 3.308579 16 17 18 19 20 16 H 0.000000 17 C 2.152586 0.000000 18 H 2.610959 1.074663 0.000000 19 C 3.387700 2.288652 3.308563 0.000000 20 H 4.396949 3.334423 4.317672 1.073958 0.000000 21 C 3.334776 1.476472 2.265441 1.329712 2.149788 22 H 4.318984 2.265655 2.694208 2.148116 2.605051 21 22 21 C 0.000000 22 H 1.074558 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.846730 0.585888 1.117135 2 1 0 -2.378712 0.990201 1.978538 3 1 0 -0.790596 0.798243 1.267049 4 6 0 -2.115432 -0.888421 0.949532 5 1 0 -1.874086 -1.623416 1.693854 6 6 0 -2.689936 -1.100767 -0.229366 7 1 0 -3.006292 -2.049115 -0.623703 8 6 0 -2.362067 1.164498 -0.172285 9 1 0 -2.335149 2.210862 -0.411307 10 6 0 -2.843532 0.186741 -0.933758 11 1 0 -3.281489 0.294102 -1.909039 12 6 0 1.829447 -0.878572 -0.844688 13 1 0 0.907439 -1.402832 -0.604936 14 1 0 2.184193 -1.273970 -1.795549 15 6 0 1.617669 0.611774 -0.902439 16 1 0 0.925302 1.088195 -1.570148 17 6 0 2.387456 1.205951 0.005245 18 1 0 2.446933 2.261587 0.197590 19 6 0 2.862003 -1.020556 0.240617 20 1 0 3.267411 -1.961728 0.561906 21 6 0 3.170897 0.179931 0.721815 22 1 0 3.876397 0.389061 1.504892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5220117 0.5862695 0.5649066 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.8310901301 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.024965 0.001502 -0.001478 Ang= 2.87 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606210503 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0007 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 0.000233221 0.001826656 -0.000604089 2 1 -0.000442514 -0.000181722 0.000067152 3 1 -0.000293045 -0.000261298 -0.000219551 4 6 -0.001307221 0.000442759 0.002802989 5 1 0.000354752 -0.000279225 -0.000358260 6 6 0.000660094 -0.000602008 -0.000744182 7 1 -0.000214979 -0.000059798 0.000012081 8 6 0.001038676 -0.000346179 -0.001951217 9 1 0.000036405 -0.000012466 -0.000029437 10 6 0.000090830 -0.000499027 0.000896578 11 1 -0.000019200 -0.000043153 0.000164499 12 6 -0.000989099 -0.001074975 0.001271979 13 1 0.000814522 0.000194429 -0.000509407 14 1 0.000376381 -0.000095090 -0.000260442 15 6 -0.000504529 0.001769014 -0.000548501 16 1 -0.000247454 -0.000233240 0.000013434 17 6 0.000459542 -0.000999314 -0.000313382 18 1 -0.000008461 0.000030607 -0.000142360 19 6 -0.000582726 0.001360280 0.001089325 20 1 0.000087362 -0.000192231 0.000131811 21 6 0.000402963 -0.000696022 -0.000930238 22 1 0.000054483 -0.000047996 0.000161218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802989 RMS 0.000747004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287574 RMS 0.000341801 Search for a local minimum. Step number 32 out of a maximum of 132 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 31 32 DE= -1.87D-04 DEPred=-1.29D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 5.0454D+00 1.3658D+00 Trust test= 1.45D+00 RLast= 4.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00077 0.00367 0.01138 0.01276 0.01342 Eigenvalues --- 0.01555 0.01835 0.01888 0.02083 0.02103 Eigenvalues --- 0.02263 0.02372 0.02951 0.03377 0.04731 Eigenvalues --- 0.05373 0.05833 0.06126 0.06533 0.08120 Eigenvalues --- 0.08757 0.10674 0.11977 0.15732 0.15908 Eigenvalues --- 0.15959 0.15998 0.16016 0.16038 0.16088 Eigenvalues --- 0.16515 0.18623 0.19500 0.21385 0.24306 Eigenvalues --- 0.25113 0.26663 0.29298 0.30371 0.31642 Eigenvalues --- 0.31958 0.32384 0.32753 0.33619 0.34894 Eigenvalues --- 0.34939 0.34980 0.35041 0.35102 0.35127 Eigenvalues --- 0.35233 0.35561 0.35763 0.38569 0.42857 Eigenvalues --- 0.45450 0.49229 0.49642 0.50000 0.50000 Eigenvalues --- 0.50000 0.50004 0.51435 0.58800 0.70033 Eigenvalues --- 1.17779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.95518376D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24093 0.22170 -0.67538 -0.36274 0.57548 Iteration 1 RMS(Cart)= 0.05138052 RMS(Int)= 0.00060878 Iteration 2 RMS(Cart)= 0.00104555 RMS(Int)= 0.00011767 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00011767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.53638 0.00008 0.02638 0.01646 0.04311 -0.49327 Y4 -2.27490 -0.00021 0.01907 0.01137 0.03039 -2.24451 Z4 -2.30352 0.00069 0.00342 0.00082 0.00412 -2.29940 X8 -0.31207 0.00018 0.02778 0.01758 0.04524 -0.26683 Y8 -3.82526 0.00026 0.00307 0.00203 0.00515 -3.82010 Z8 1.85671 -0.00070 -0.01137 -0.00536 -0.01667 1.84004 X15 -6.87084 -0.00085 -0.01699 -0.01060 -0.02752 -6.89836 Y15 -7.32834 0.00067 -0.00248 0.00020 -0.00197 -7.33031 Z15 -0.20856 0.00039 0.02016 0.01048 0.03037 -0.17818 X17 -8.90789 0.00060 -0.03716 -0.02344 -0.06082 -8.96871 Y17 -5.99139 -0.00072 -0.01966 -0.01360 -0.03357 -6.02496 Z17 0.40954 -0.00038 -0.01220 -0.00594 -0.01783 0.39171 R1 2.06014 -0.00023 -0.00027 -0.00097 -0.00124 2.05889 R2 2.05537 0.00032 0.00034 0.00086 0.00120 2.05656 R3 2.84959 -0.00099 -0.00258 -0.00198 -0.00457 2.84502 R4 2.84274 0.00082 -0.00028 0.00137 0.00116 2.84391 R5 2.02869 0.00005 0.00047 0.00000 0.00047 2.02916 R6 2.51053 0.00109 0.00082 0.00101 0.00189 2.51241 R7 6.49658 -0.00011 0.08422 0.06139 0.14552 6.64210 R8 2.03086 -0.00011 -0.00023 -0.00036 -0.00059 2.03027 R9 2.78851 0.00016 0.00164 -0.00045 0.00111 2.78962 R10 2.02891 -0.00003 0.00049 -0.00024 0.00025 2.02916 R11 2.51245 -0.00051 -0.00114 -0.00035 -0.00160 2.51086 R12 2.03047 0.00007 -0.00024 0.00019 -0.00005 2.03042 R13 2.05488 0.00081 0.00192 0.00111 0.00290 2.05778 R14 2.05826 0.00016 0.00042 -0.00016 0.00026 2.05852 R15 2.84673 -0.00068 -0.00180 -0.00068 -0.00244 2.84429 R16 2.84353 0.00021 0.00014 0.00068 0.00078 2.84431 R17 2.02843 -0.00007 -0.00035 0.00025 -0.00010 2.02833 R18 2.03082 -0.00012 0.00001 -0.00034 -0.00033 2.03049 R19 2.79013 -0.00023 -0.00072 -0.00049 -0.00124 2.78889 R20 2.02949 -0.00017 -0.00035 -0.00013 -0.00048 2.02900 R21 2.51279 -0.00129 -0.00039 -0.00176 -0.00226 2.51053 R22 2.03062 -0.00007 -0.00005 -0.00019 -0.00024 2.03038 A1 1.86766 -0.00015 0.00142 -0.00063 0.00078 1.86844 A2 1.94278 0.00042 0.00367 0.00341 0.00706 1.94984 A3 1.94707 0.00029 -0.00058 0.00371 0.00316 1.95023 A4 1.95976 0.00000 -0.00252 -0.00234 -0.00482 1.95495 A5 1.95594 0.00021 0.00109 -0.00290 -0.00181 1.95413 A6 1.79235 -0.00075 -0.00326 -0.00112 -0.00437 1.78798 A7 2.15587 0.00014 0.00133 0.00154 0.00275 2.15862 A8 1.90918 0.00052 0.00330 0.00075 0.00394 1.91312 A9 1.61068 0.00012 -0.00410 -0.00253 -0.00654 1.60414 A10 2.21810 -0.00067 -0.00424 -0.00230 -0.00666 2.21144 A11 1.58418 -0.00001 -0.00496 0.00935 0.00439 1.58857 A12 1.52586 -0.00020 -0.00379 -0.00767 -0.01131 1.51456 A13 2.20676 0.00003 0.00004 -0.00037 -0.00040 2.20637 A14 1.90620 -0.00015 -0.00161 0.00028 -0.00123 1.90497 A15 2.17020 0.00012 0.00161 0.00010 0.00165 2.17185 A16 2.16167 -0.00046 -0.00118 -0.00067 -0.00188 2.15980 A17 1.90934 0.00099 0.00398 0.00134 0.00535 1.91469 A18 2.21217 -0.00053 -0.00280 -0.00064 -0.00346 2.20870 A19 1.90771 -0.00061 -0.00241 -0.00123 -0.00368 1.90403 A20 2.16868 0.00047 0.00295 0.00100 0.00398 2.17266 A21 2.20680 0.00015 -0.00055 0.00022 -0.00030 2.20650 A22 1.86881 -0.00032 -0.00422 0.00010 -0.00388 1.86493 A23 1.94575 0.00004 -0.00007 -0.00107 -0.00123 1.94452 A24 1.95770 0.00018 -0.00651 0.00069 -0.00603 1.95166 A25 1.95139 0.00030 0.00549 0.00018 0.00560 1.95699 A26 1.95187 0.00026 0.00579 0.00046 0.00617 1.95803 A27 1.79002 -0.00042 -0.00001 -0.00038 -0.00034 1.78968 A28 2.45453 -0.00015 0.00214 -0.00547 -0.00396 2.45057 A29 2.15752 -0.00014 0.00043 -0.00005 0.00054 2.15805 A30 1.91176 0.00038 0.00007 -0.00010 -0.00015 1.91161 A31 2.21364 -0.00024 -0.00064 0.00025 -0.00024 2.21340 A32 2.20548 -0.00001 0.00058 -0.00007 0.00042 2.20590 A33 1.90480 0.00018 0.00006 0.00047 0.00068 1.90548 A34 2.17290 -0.00017 -0.00065 -0.00039 -0.00112 2.17178 A35 2.16217 -0.00011 -0.00170 -0.00010 -0.00178 2.16039 A36 1.91264 -0.00005 0.00016 0.00027 0.00036 1.91301 A37 2.20836 0.00016 0.00154 -0.00013 0.00143 2.20979 A38 1.90550 -0.00009 -0.00033 -0.00018 -0.00055 1.90494 A39 2.17343 -0.00012 -0.00181 0.00027 -0.00152 2.17190 A40 2.20426 0.00021 0.00214 -0.00009 0.00207 2.20634 D1 -1.05222 0.00003 -0.01325 0.01104 -0.00227 -1.05448 D2 2.08049 0.00011 0.00043 0.01038 0.01085 2.09133 D3 -2.66552 -0.00005 -0.00473 0.00138 -0.00337 -2.66889 D4 1.04131 0.00013 -0.01064 0.01101 0.00033 1.04164 D5 -2.10917 0.00021 0.00304 0.01035 0.01344 -2.09573 D6 -0.57199 0.00005 -0.00212 0.00135 -0.00077 -0.57277 D7 -3.13763 -0.00008 -0.01246 0.00569 -0.00684 3.13872 D8 -0.00492 0.00000 0.00122 0.00503 0.00627 0.00135 D9 1.53226 -0.00016 -0.00394 -0.00397 -0.00795 1.52431 D10 1.05937 -0.00009 -0.00459 -0.00601 -0.01061 1.04876 D11 -2.07856 -0.00017 -0.00098 -0.01201 -0.01301 -2.09157 D12 -1.03451 -0.00023 -0.00676 -0.00578 -0.01256 -1.04707 D13 2.11074 -0.00032 -0.00315 -0.01178 -0.01496 2.09579 D14 -3.14140 0.00012 -0.00245 -0.00086 -0.00332 3.13847 D15 0.00386 0.00003 0.00116 -0.00686 -0.00572 -0.00186 D16 -3.13058 -0.00008 -0.00733 -0.00304 -0.01035 -3.14093 D17 0.00420 -0.00002 -0.00296 -0.00167 -0.00465 -0.00044 D18 0.00172 0.00001 0.00709 -0.00370 0.00332 0.00505 D19 3.13651 0.00007 0.01146 -0.00233 0.00903 -3.13765 D20 1.55532 -0.00012 -0.00159 0.00236 0.00075 1.55607 D21 -1.59309 -0.00006 0.00279 0.00373 0.00646 -1.58663 D22 0.12554 -0.00021 -0.03516 0.00083 -0.03412 0.09142 D23 -2.03156 -0.00036 -0.03569 -0.00114 -0.03683 -2.06838 D24 2.03345 0.00031 -0.03201 0.00147 -0.03014 2.00331 D25 -0.00168 0.00005 0.00383 -0.00292 0.00089 -0.00080 D26 -3.14095 -0.00004 0.00450 -0.00264 0.00186 -3.13909 D27 3.13327 0.00011 0.00808 -0.00159 0.00645 3.13972 D28 -0.00599 0.00002 0.00875 -0.00131 0.00742 0.00143 D29 -0.00161 -0.00005 -0.00292 0.00620 0.00329 0.00168 D30 3.13759 0.00004 -0.00360 0.00591 0.00230 3.13989 D31 -3.13940 -0.00013 0.00083 -0.00002 0.00080 -3.13860 D32 -0.00020 -0.00005 0.00015 -0.00031 -0.00019 -0.00039 D33 -2.56547 -0.00001 0.05559 0.01172 0.06736 -2.49812 D34 -0.42602 0.00017 0.05951 0.01135 0.07097 -0.35505 D35 1.57021 -0.00022 0.05544 0.01064 0.06609 1.63630 D36 -1.03060 -0.00004 -0.01762 0.00266 -0.01516 -1.04575 D37 2.08735 0.00022 -0.01428 0.00737 -0.00725 2.08009 D38 1.06071 -0.00022 -0.01930 0.00218 -0.01712 1.04359 D39 -2.10453 0.00004 -0.01596 0.00689 -0.00922 -2.11375 D40 -3.12861 -0.00002 -0.00993 0.00259 -0.00725 -3.13586 D41 -0.01066 0.00025 -0.00659 0.00730 0.00065 -0.01001 D42 1.05566 0.00005 0.00543 -0.00024 0.00528 1.06094 D43 -2.08084 -0.00014 0.00894 -0.00759 0.00147 -2.07937 D44 -1.04428 0.00016 0.01128 -0.00119 0.01018 -1.03411 D45 2.10241 -0.00003 0.01478 -0.00854 0.00637 2.10877 D46 -3.13781 -0.00007 0.00211 -0.00140 0.00069 -3.13712 D47 0.00887 -0.00026 0.00562 -0.00875 -0.00312 0.00576 D48 -3.13769 -0.00013 0.00168 -0.00221 -0.00049 -3.13818 D49 0.00866 -0.00015 0.00523 -0.00352 0.00180 0.01046 D50 -0.02070 0.00015 0.00512 0.00269 0.00774 -0.01296 D51 3.12565 0.00013 0.00867 0.00138 0.01003 3.13568 D52 -0.00284 -0.00002 -0.00155 -0.00231 -0.00392 -0.00677 D53 3.13687 0.00003 0.00023 -0.00006 0.00016 3.13703 D54 -3.13978 -0.00004 0.00193 -0.00359 -0.00169 -3.14148 D55 -0.00007 0.00001 0.00372 -0.00133 0.00239 0.00232 D56 -0.00427 0.00018 -0.00285 0.00711 0.00429 0.00002 D57 3.13925 0.00013 -0.00466 0.00480 0.00010 3.13935 D58 -3.14060 -0.00001 0.00073 -0.00048 0.00036 -3.14024 D59 0.00292 -0.00006 -0.00108 -0.00279 -0.00383 -0.00091 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.304096 0.001800 NO RMS Displacement 0.051492 0.001200 NO Predicted change in Energy=-4.660317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846579 -0.975092 0.153795 2 1 0 -0.648617 0.029820 0.525301 3 1 0 -1.926273 -1.111340 0.161673 4 6 0 -0.261029 -1.187742 -1.216790 5 1 0 -0.536877 -0.609426 -2.078458 6 6 0 0.619919 -2.182673 -1.176282 7 1 0 1.195769 -2.558665 -2.001691 8 6 0 -0.141199 -2.021512 0.973709 9 1 0 -0.307534 -2.168331 2.024327 10 6 0 0.694677 -2.707377 0.201497 11 1 0 1.332732 -3.514440 0.511308 12 6 0 -3.573221 -4.074386 -1.584693 13 1 0 -2.674351 -3.620442 -1.999097 14 1 0 -3.550438 -5.128164 -1.859756 15 6 0 -3.650455 -3.879033 -0.094291 16 1 0 -2.909024 -4.241111 0.592186 17 6 0 -4.746039 -3.188273 0.207283 18 1 0 -5.064056 -2.894865 1.190799 19 6 0 -4.821537 -3.387266 -2.069498 20 1 0 -5.107138 -3.327433 -3.102788 21 6 0 -5.484296 -2.884082 -1.033877 22 1 0 -6.409083 -2.338491 -1.072620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089520 0.000000 3 H 1.088286 1.751250 0.000000 4 C 1.505521 2.160455 2.163108 0.000000 5 H 2.283108 2.683409 2.683380 1.073785 0.000000 6 C 2.319046 3.065892 3.069361 1.329510 2.151094 7 H 3.365265 4.060505 4.064732 2.148897 2.609116 8 C 1.504930 2.160209 2.162015 2.346875 3.386189 9 H 2.283260 2.682402 2.684590 3.386526 4.394955 10 C 2.319171 3.066191 3.068925 2.287838 3.334115 11 H 3.365338 4.060507 4.064265 3.307555 4.317573 12 C 4.479123 5.463506 3.813381 4.408932 4.633480 13 H 3.869570 4.878586 3.394723 3.514847 3.693414 14 H 5.349136 6.380742 4.781105 5.173059 5.435842 15 C 4.044272 4.967298 3.270848 4.471158 4.931695 16 H 3.887512 4.832677 3.308566 4.428017 5.093973 17 C 4.484063 5.219782 3.502401 5.113260 5.439863 18 H 4.748476 5.337862 3.753098 5.637359 6.033790 19 C 5.153824 5.985208 4.305870 5.134515 5.106347 20 H 5.855869 6.656770 5.068103 5.623169 5.415172 21 C 5.153953 5.857103 4.151082 5.494865 5.544561 22 H 5.856996 6.430025 4.808842 6.256482 6.203562 6 7 8 9 10 6 C 0.000000 7 H 1.074371 0.000000 8 C 2.286425 3.305908 0.000000 9 H 3.332307 4.315217 1.073787 0.000000 10 C 1.476204 2.264343 1.328687 2.148884 0.000000 11 H 2.264877 2.692105 2.148283 2.606091 1.074453 12 C 4.618203 5.021411 4.747472 5.227120 4.824328 13 H 3.687332 4.013129 4.220310 4.888598 4.126336 14 H 5.151207 5.398977 5.413199 5.862008 5.303770 15 C 4.720639 5.372842 4.111677 4.311631 4.510037 16 H 4.451751 5.138886 3.568338 3.621491 3.935942 17 C 5.631962 6.370327 4.811787 4.903291 5.461931 18 H 6.198214 7.034944 5.004437 4.883352 5.846099 19 C 5.644317 6.074467 5.747343 6.214614 6.004022 20 H 6.149884 6.444381 6.556203 7.118077 6.705506 21 C 6.146030 6.757649 5.772618 6.055062 6.303735 22 H 7.031493 7.664556 6.601084 6.844628 7.226538 11 12 13 14 15 11 H 0.000000 12 C 5.364246 0.000000 13 H 4.729702 1.088928 0.000000 14 H 5.663161 1.089324 1.749335 0.000000 15 C 5.033073 1.505134 2.155907 2.164994 0.000000 16 H 4.304310 2.282051 2.674892 2.685198 1.073345 17 C 6.095103 2.317731 3.057250 3.076571 1.329813 18 H 6.462544 3.364107 4.051246 4.072413 2.149026 19 C 6.674710 1.505145 2.160957 2.165736 2.348342 20 H 7.387054 2.283735 2.687459 2.685345 3.387807 21 C 7.018320 2.317850 3.060991 3.075351 2.288170 22 H 7.989204 3.364173 4.055857 4.071082 3.307631 16 17 18 19 20 16 H 0.000000 17 C 2.152032 0.000000 18 H 2.610532 1.074489 0.000000 19 C 3.386933 2.286707 3.306178 0.000000 20 H 4.395377 3.332616 4.315537 1.073702 0.000000 21 C 3.334311 1.475816 2.264046 1.328515 2.149232 22 H 4.317632 2.264066 2.691044 2.148021 2.606655 21 22 21 C 0.000000 22 H 1.074431 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.896342 0.631681 1.095938 2 1 0 -2.434236 1.079842 1.930728 3 1 0 -0.839620 0.844062 1.246268 4 6 0 -2.165238 -0.845750 0.988762 5 1 0 -1.932963 -1.551077 1.764375 6 6 0 -2.714747 -1.114884 -0.191579 7 1 0 -3.015464 -2.082257 -0.549394 8 6 0 -2.391511 1.148285 -0.227975 9 1 0 -2.362188 2.183071 -0.513239 10 6 0 -2.856409 0.139413 -0.956987 11 1 0 -3.274786 0.205552 -1.944425 12 6 0 1.854817 -0.890173 -0.821174 13 1 0 0.942504 -1.419159 -0.549841 14 1 0 2.183003 -1.296428 -1.777143 15 6 0 1.629796 0.596707 -0.884283 16 1 0 0.924057 1.063904 -1.544381 17 6 0 2.414478 1.203018 0.001755 18 1 0 2.470278 2.260183 0.185646 19 6 0 2.911957 -1.015861 0.242837 20 1 0 3.331357 -1.951967 0.560084 21 6 0 3.223793 0.189604 0.706051 22 1 0 3.944489 0.412034 1.471246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5335524 0.5722338 0.5520112 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.3201286730 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013970 0.001061 -0.000504 Ang= 1.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606264687 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0006 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 0.000635444 0.000397191 -0.000054753 2 1 -0.000226549 0.000032149 0.000033717 3 1 -0.000006778 -0.000188384 0.000031388 4 6 -0.000260262 -0.000622055 -0.000054017 5 1 0.000318533 0.000063852 0.000002994 6 6 -0.000402715 0.000066165 -0.000133438 7 1 0.000031579 0.000040130 -0.000092999 8 6 -0.000143389 -0.000213708 0.000560734 9 1 -0.000028250 0.000058719 0.000026428 10 6 0.000101407 0.000242218 -0.000261599 11 1 -0.000011579 0.000016311 -0.000022616 12 6 0.000352435 0.000184169 -0.000141177 13 1 0.000311286 -0.000168040 0.000000956 14 1 -0.000197075 0.000106970 0.000013447 15 6 -0.000433101 0.000880348 0.000024144 16 1 0.000013011 0.000069246 -0.000003360 17 6 0.000074674 -0.001014084 0.000295381 18 1 0.000027288 0.000007939 0.000037669 19 6 -0.000248609 -0.000319499 -0.000169239 20 1 -0.000028654 -0.000021919 -0.000038788 21 6 0.000130023 0.000382261 -0.000012230 22 1 -0.000008719 0.000000020 -0.000042644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014084 RMS 0.000268070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495589 RMS 0.000124641 Search for a local minimum. Step number 33 out of a maximum of 132 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 32 33 DE= -5.42D-05 DEPred=-4.66D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D+00 6.9613D-01 Trust test= 1.16D+00 RLast= 2.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00363 0.01072 0.01289 0.01345 Eigenvalues --- 0.01538 0.01834 0.01881 0.02096 0.02115 Eigenvalues --- 0.02219 0.02579 0.02952 0.03432 0.04741 Eigenvalues --- 0.05355 0.05835 0.06114 0.06495 0.08096 Eigenvalues --- 0.08723 0.10718 0.11665 0.15497 0.15889 Eigenvalues --- 0.15930 0.15975 0.16013 0.16025 0.16046 Eigenvalues --- 0.16461 0.17997 0.19408 0.21172 0.24026 Eigenvalues --- 0.25091 0.27190 0.29318 0.30349 0.31347 Eigenvalues --- 0.32004 0.32378 0.32736 0.33763 0.34880 Eigenvalues --- 0.34940 0.34976 0.35041 0.35101 0.35128 Eigenvalues --- 0.35233 0.35696 0.35828 0.38192 0.42960 Eigenvalues --- 0.45493 0.49368 0.49516 0.50000 0.50000 Eigenvalues --- 0.50000 0.50004 0.51704 0.58498 0.70254 Eigenvalues --- 1.15212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.72746549D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95599 0.15798 -0.29888 0.12692 0.05799 Iteration 1 RMS(Cart)= 0.00666461 RMS(Int)= 0.00030141 Iteration 2 RMS(Cart)= 0.00003358 RMS(Int)= 0.00030097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.49327 0.00003 -0.01115 0.00736 -0.00406 -0.49734 Y4 -2.24451 -0.00005 -0.00957 0.00537 -0.00409 -2.24860 Z4 -2.29940 -0.00011 0.00055 -0.00023 0.00028 -2.29912 X8 -0.26683 0.00009 -0.01325 0.00824 -0.00528 -0.27211 Y8 -3.82010 0.00002 -0.00076 0.00076 -0.00018 -3.82028 Z8 1.84004 0.00013 0.00250 -0.00168 0.00087 1.84092 X15 -6.89836 -0.00036 0.00696 -0.00431 0.00289 -6.89547 Y15 -7.33031 0.00050 0.00324 -0.00013 0.00241 -7.32790 Z15 -0.17818 0.00000 -0.00881 0.00470 -0.00404 -0.18222 X17 -8.96871 0.00025 0.01744 -0.01129 0.00646 -8.96225 Y17 -6.02496 -0.00047 0.00710 -0.00600 0.00185 -6.02311 Z17 0.39171 -0.00003 0.00575 -0.00279 0.00288 0.39459 R1 2.05889 0.00000 -0.00018 -0.00003 -0.00021 2.05868 R2 2.05656 0.00003 0.00015 0.00028 0.00043 2.05700 R3 2.84502 0.00007 -0.00060 -0.00003 -0.00068 2.84434 R4 2.84391 0.00005 -0.00002 0.00039 0.00040 2.84431 R5 2.02916 -0.00005 0.00008 -0.00010 -0.00002 2.02914 R6 2.51241 -0.00045 -0.00008 -0.00026 -0.00033 2.51208 R7 6.64210 -0.00013 -0.03990 0.02859 -0.01089 6.63121 R8 2.03027 0.00007 -0.00001 0.00016 0.00015 2.03042 R9 2.78962 -0.00003 0.00021 -0.00006 0.00008 2.78971 R10 2.02916 0.00002 0.00005 0.00003 0.00009 2.02925 R11 2.51086 0.00018 -0.00023 0.00031 0.00003 2.51089 R12 2.03042 -0.00003 -0.00004 -0.00001 -0.00005 2.03037 R13 2.05778 0.00006 -0.00047 0.00140 0.00141 2.05919 R14 2.05852 -0.00011 0.00009 0.00003 0.00012 2.05865 R15 2.84429 0.00021 -0.00028 0.00028 0.00015 2.84444 R16 2.84431 0.00006 0.00017 0.00051 0.00062 2.84493 R17 2.02833 -0.00002 0.00004 -0.00014 -0.00010 2.02822 R18 2.03049 0.00003 -0.00004 0.00011 0.00008 2.03057 R19 2.78889 0.00022 0.00028 0.00031 0.00055 2.78943 R20 2.02900 0.00004 0.00001 0.00001 0.00002 2.02902 R21 2.51053 0.00011 -0.00001 0.00010 -0.00006 2.51047 R22 2.03038 0.00001 0.00002 -0.00001 0.00001 2.03039 A1 1.86844 -0.00002 0.00026 -0.00038 -0.00012 1.86832 A2 1.94984 0.00009 0.00086 0.00216 0.00303 1.95287 A3 1.95023 0.00004 0.00056 0.00230 0.00282 1.95305 A4 1.95495 -0.00005 -0.00077 -0.00148 -0.00222 1.95272 A5 1.95413 -0.00012 -0.00059 -0.00258 -0.00311 1.95102 A6 1.78798 0.00006 -0.00034 0.00003 -0.00038 1.78759 A7 2.15862 0.00012 0.00041 0.00092 0.00138 2.15999 A8 1.91312 0.00008 0.00048 0.00032 0.00083 1.91395 A9 1.60414 0.00013 0.00297 0.00084 0.00415 1.60829 A10 2.21144 -0.00020 -0.00091 -0.00123 -0.00220 2.20924 A11 1.58857 0.00004 -0.00159 0.00467 0.00282 1.59139 A12 1.51456 -0.00011 -0.00096 -0.00386 -0.00477 1.50978 A13 2.20637 -0.00007 -0.00008 -0.00022 -0.00031 2.20606 A14 1.90497 -0.00001 -0.00025 -0.00029 -0.00054 1.90443 A15 2.17185 0.00007 0.00034 0.00051 0.00084 2.17269 A16 2.15980 0.00008 -0.00020 0.00001 -0.00022 2.15958 A17 1.91469 -0.00028 0.00038 -0.00051 -0.00007 1.91462 A18 2.20870 0.00020 -0.00019 0.00050 0.00029 2.20899 A19 1.90403 0.00015 -0.00025 0.00045 0.00016 1.90419 A20 2.17266 -0.00009 0.00035 -0.00024 0.00013 2.17278 A21 2.20650 -0.00006 -0.00010 -0.00021 -0.00028 2.20621 A22 1.86493 -0.00004 -0.00029 -0.00039 -0.00118 1.86375 A23 1.94452 0.00004 0.00146 0.00145 0.00358 1.94810 A24 1.95166 0.00020 0.00093 0.00137 0.00251 1.95417 A25 1.95699 0.00004 -0.00091 -0.00058 -0.00142 1.95557 A26 1.95803 -0.00011 -0.00125 -0.00133 -0.00257 1.95546 A27 1.78968 -0.00012 -0.00001 -0.00046 -0.00078 1.78890 A28 2.45057 -0.00002 -0.00360 -0.00461 -0.00557 2.44500 A29 2.15805 -0.00011 0.00009 -0.00021 -0.00031 2.15774 A30 1.91161 0.00026 0.00021 0.00051 0.00111 1.91272 A31 2.21340 -0.00015 -0.00029 -0.00029 -0.00076 2.21264 A32 2.20590 -0.00004 0.00006 0.00023 0.00021 2.20611 A33 1.90548 0.00002 0.00003 -0.00058 -0.00038 1.90510 A34 2.17178 0.00002 -0.00009 0.00035 0.00018 2.17196 A35 2.16039 0.00009 -0.00011 -0.00017 -0.00023 2.16016 A36 1.91301 -0.00017 -0.00022 0.00032 0.00000 1.91301 A37 2.20979 0.00008 0.00032 -0.00015 0.00023 2.21002 A38 1.90494 0.00001 -0.00006 0.00022 0.00007 1.90501 A39 2.17190 0.00004 -0.00018 0.00005 -0.00009 2.17182 A40 2.20634 -0.00005 0.00024 -0.00027 0.00002 2.20636 D1 -1.05448 0.00015 0.00237 0.00624 0.00862 -1.04586 D2 2.09133 0.00008 0.00220 0.00380 0.00593 2.09726 D3 -2.66889 0.00001 0.00225 0.00000 0.00235 -2.66654 D4 1.04164 0.00016 0.00278 0.00624 0.00903 1.05067 D5 -2.09573 0.00008 0.00262 0.00379 0.00634 -2.08939 D6 -0.57277 0.00002 0.00267 0.00000 0.00277 -0.57000 D7 3.13872 0.00003 0.00148 0.00247 0.00404 -3.14042 D8 0.00135 -0.00005 0.00132 0.00003 0.00135 0.00270 D9 1.52431 -0.00011 0.00137 -0.00377 -0.00222 1.52209 D10 1.04876 -0.00011 -0.00101 -0.00377 -0.00476 1.04401 D11 -2.09157 -0.00008 -0.00222 -0.00276 -0.00498 -2.09654 D12 -1.04707 -0.00003 -0.00132 -0.00309 -0.00440 -1.05147 D13 2.09579 0.00000 -0.00254 -0.00208 -0.00463 2.09116 D14 3.13847 0.00005 0.00009 -0.00010 -0.00003 3.13844 D15 -0.00186 0.00008 -0.00113 0.00092 -0.00025 -0.00211 D16 -3.14093 0.00006 -0.00080 0.00061 -0.00009 -3.14102 D17 -0.00044 0.00000 -0.00104 -0.00087 -0.00188 -0.00233 D18 0.00505 -0.00002 -0.00093 -0.00193 -0.00288 0.00216 D19 -3.13765 -0.00007 -0.00117 -0.00341 -0.00468 3.14086 D20 1.55607 -0.00004 -0.00361 0.00111 -0.00276 1.55331 D21 -1.58663 -0.00010 -0.00385 -0.00037 -0.00456 -1.59118 D22 0.09142 0.00011 0.00594 -0.00007 0.00607 0.09750 D23 -2.06838 -0.00002 0.00550 -0.00127 0.00434 -2.06404 D24 2.00331 0.00019 0.00630 0.00015 0.00662 2.00993 D25 -0.00080 0.00005 0.00031 0.00150 0.00174 0.00094 D26 -3.13909 0.00001 0.00004 0.00048 0.00054 -3.13855 D27 3.13972 0.00000 0.00007 0.00005 -0.00001 3.13970 D28 0.00143 -0.00005 -0.00020 -0.00096 -0.00122 0.00021 D29 0.00168 -0.00008 0.00057 -0.00146 -0.00082 0.00086 D30 3.13989 -0.00003 0.00085 -0.00042 0.00042 3.14031 D31 -3.13860 -0.00005 -0.00069 -0.00041 -0.00105 -3.13965 D32 -0.00039 0.00000 -0.00041 0.00063 0.00019 -0.00021 D33 -2.49812 0.00007 -0.01769 0.00684 -0.01067 -2.50878 D34 -0.35505 0.00012 -0.01811 0.00675 -0.01101 -0.36607 D35 1.63630 0.00011 -0.01651 0.00791 -0.00823 1.62807 D36 -1.04575 0.00011 0.00107 0.00168 0.00295 -1.04280 D37 2.08009 0.00021 0.00286 0.00267 0.00594 2.08604 D38 1.04359 0.00012 0.00106 0.00179 0.00295 1.04654 D39 -2.11375 0.00021 0.00285 0.00277 0.00594 -2.10781 D40 -3.13586 -0.00007 -0.00080 -0.00036 -0.00128 -3.13714 D41 -0.01001 0.00003 0.00099 0.00062 0.00171 -0.00830 D42 1.06094 -0.00004 -0.00232 -0.00188 -0.00467 1.05627 D43 -2.07937 0.00001 -0.00136 -0.00175 -0.00373 -2.08309 D44 -1.03411 -0.00004 -0.00170 -0.00140 -0.00312 -1.03722 D45 2.10877 0.00000 -0.00073 -0.00128 -0.00217 2.10660 D46 -3.13712 0.00004 -0.00007 0.00023 0.00031 -3.13681 D47 0.00576 0.00008 0.00089 0.00036 0.00126 0.00701 D48 -3.13818 -0.00002 -0.00024 -0.00070 -0.00102 -3.13920 D49 0.01046 -0.00012 -0.00234 -0.00129 -0.00381 0.00665 D50 -0.01296 0.00008 0.00163 0.00033 0.00210 -0.01086 D51 3.13568 -0.00002 -0.00047 -0.00027 -0.00069 3.13499 D52 -0.00677 0.00018 0.00298 0.00155 0.00473 -0.00204 D53 3.13703 0.00005 0.00129 0.00038 0.00170 3.13873 D54 -3.14148 0.00008 0.00092 0.00097 0.00200 -3.13948 D55 0.00232 -0.00005 -0.00077 -0.00020 -0.00103 0.00129 D56 0.00002 -0.00016 -0.00228 -0.00111 -0.00351 -0.00349 D57 3.13935 -0.00002 -0.00056 0.00010 -0.00041 3.13894 D58 -3.14024 -0.00011 -0.00129 -0.00098 -0.00253 3.14041 D59 -0.00091 0.00002 0.00043 0.00022 0.00057 -0.00034 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.032473 0.001800 NO RMS Displacement 0.006682 0.001200 NO Predicted change in Energy=-8.747267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847060 -0.973750 0.153714 2 1 0 -0.651356 0.031694 0.524644 3 1 0 -1.926725 -1.112077 0.161119 4 6 0 -0.263179 -1.189906 -1.216640 5 1 0 -0.534220 -0.610284 -2.078942 6 6 0 0.613568 -2.188335 -1.176846 7 1 0 1.186895 -2.566685 -2.003036 8 6 0 -0.143995 -2.021607 0.974171 9 1 0 -0.309978 -2.166688 2.025132 10 6 0 0.688889 -2.710912 0.201759 11 1 0 1.324382 -3.519819 0.511932 12 6 0 -3.571815 -4.067797 -1.587603 13 1 0 -2.669831 -3.619480 -2.003327 14 1 0 -3.556352 -5.121079 -1.865319 15 6 0 -3.648928 -3.877756 -0.096427 16 1 0 -2.909202 -4.245634 0.588718 17 6 0 -4.742621 -3.187291 0.208808 18 1 0 -5.060046 -2.898243 1.193850 19 6 0 -4.818526 -3.374819 -2.069208 20 1 0 -5.104268 -3.310249 -3.102185 21 6 0 -5.478584 -2.872594 -1.031438 22 1 0 -6.401378 -2.323456 -1.067632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089406 0.000000 3 H 1.088515 1.751264 0.000000 4 C 1.505162 2.162189 2.161402 0.000000 5 H 2.283578 2.684123 2.684910 1.073773 0.000000 6 C 2.319276 3.069793 3.066198 1.329335 2.149753 7 H 3.365410 4.064469 4.061290 2.148640 2.606818 8 C 1.505143 2.162299 2.160191 2.346398 3.386090 9 H 2.283367 2.683447 2.683397 3.386057 4.395009 10 C 2.319306 3.069593 3.065838 2.287302 3.333201 11 H 3.365405 4.064106 4.060787 3.307085 4.316529 12 C 4.475444 5.458616 3.807970 4.400789 4.628476 13 H 3.869781 4.878109 3.394717 3.509085 3.690774 14 H 5.349495 6.379812 4.778518 5.169129 5.433801 15 C 4.043054 4.965376 3.268225 4.465726 4.930329 16 H 3.891900 4.837097 3.311689 4.426989 5.096344 17 C 4.480870 5.215368 3.498294 5.107529 5.439247 18 H 4.747084 5.335627 3.751617 5.633721 6.035647 19 C 5.145781 5.974756 4.296147 5.123661 5.098827 20 H 5.846702 6.644614 5.057459 5.611352 5.405754 21 C 5.144046 5.844519 4.139725 5.483264 5.537333 22 H 5.844985 6.414423 4.795810 6.243767 6.195261 6 7 8 9 10 6 C 0.000000 7 H 1.074450 0.000000 8 C 2.286607 3.306379 0.000000 9 H 3.332577 4.315874 1.073833 0.000000 10 C 1.476248 2.264935 1.328705 2.149094 0.000000 11 H 2.264967 2.693034 2.148124 2.606122 1.074426 12 C 4.606357 5.007118 4.743367 5.225481 4.816280 13 H 3.675861 3.997838 4.218832 4.889579 4.119332 14 H 5.144241 5.389090 5.414205 5.865405 5.301301 15 C 4.710660 5.360899 4.108044 4.310145 4.501899 16 H 4.445178 5.129724 3.569488 3.625088 3.930823 17 C 5.621985 6.358975 4.805410 4.897855 5.452366 18 H 6.189836 7.025260 4.998431 4.877432 5.836917 19 C 5.631315 6.059913 5.739738 6.208881 5.994138 20 H 6.136715 6.429599 6.548403 7.112125 6.695963 21 C 6.132184 6.742862 5.762334 6.046107 6.291633 22 H 7.017098 7.649577 6.589000 6.833368 7.213416 11 12 13 14 15 11 H 0.000000 12 C 5.355471 0.000000 13 H 4.721249 1.089674 0.000000 14 H 5.660117 1.089389 1.749219 0.000000 15 C 5.023150 1.505214 2.159075 2.164117 0.000000 16 H 4.296038 2.281897 2.677324 2.684679 1.073290 17 C 6.083666 2.318010 3.062154 3.073885 1.328937 18 H 6.450759 3.364398 4.056508 4.069473 2.148375 19 C 6.664731 1.505474 2.163583 2.164273 2.347929 20 H 7.377893 2.283911 2.688791 2.684211 3.387427 21 C 7.005801 2.318103 3.064556 3.073438 2.287409 22 H 7.975819 3.364450 4.059514 4.069051 3.306822 16 17 18 19 20 16 H 0.000000 17 C 2.150778 0.000000 18 H 2.609172 1.074531 0.000000 19 C 3.386503 2.286981 3.306510 0.000000 20 H 4.394999 3.332954 4.315973 1.073713 0.000000 21 C 3.333447 1.476105 2.264451 1.328485 2.149337 22 H 4.316660 2.264285 2.691441 2.148008 2.606849 21 22 21 C 0.000000 22 H 1.074435 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.894458 0.629660 1.098896 2 1 0 -2.429147 1.076331 1.936392 3 1 0 -0.836894 0.841129 1.246220 4 6 0 -2.160858 -0.847479 0.986636 5 1 0 -1.932267 -1.555552 1.760825 6 6 0 -2.706905 -1.114905 -0.195500 7 1 0 -3.004868 -2.082224 -0.555993 8 6 0 -2.388994 1.149311 -0.224301 9 1 0 -2.361025 2.185066 -0.506343 10 6 0 -2.850994 0.141641 -0.956841 11 1 0 -3.267860 0.210082 -1.944733 12 6 0 1.851292 -0.891133 -0.821039 13 1 0 0.938289 -1.423274 -0.555253 14 1 0 2.185369 -1.296742 -1.775315 15 6 0 1.627377 0.595893 -0.886507 16 1 0 0.924186 1.062494 -1.549648 17 6 0 2.410959 1.203870 -0.001952 18 1 0 2.467397 2.261533 0.179103 19 6 0 2.906200 -1.015051 0.245856 20 1 0 3.324819 -1.950738 0.565397 21 6 0 3.215981 0.191053 0.708700 22 1 0 3.934410 0.414737 1.475665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302580 0.5741251 0.5538237 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.5216707866 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 0.000088 -0.000081 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606273873 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0006 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 0.000168814 -0.000082886 0.000047773 2 1 -0.000052621 -0.000030274 -0.000003491 3 1 0.000031806 -0.000025822 0.000031833 4 6 -0.000011181 -0.000248635 -0.000491281 5 1 0.000040378 0.000067491 0.000052259 6 6 -0.000174668 0.000093162 0.000115734 7 1 0.000008483 0.000018063 0.000000709 8 6 0.000043076 0.000083117 0.000575367 9 1 -0.000001463 0.000038196 -0.000015205 10 6 -0.000019795 0.000007139 -0.000250635 11 1 -0.000010530 -0.000022977 -0.000028518 12 6 0.000251186 0.000092736 -0.000416192 13 1 -0.000262218 -0.000170976 0.000373508 14 1 -0.000112249 0.000043301 0.000094213 15 6 0.000599102 0.000105785 -0.000059383 16 1 0.000084131 0.000036110 0.000012013 17 6 -0.000536114 -0.000007918 0.000158320 18 1 0.000015783 -0.000032316 -0.000003140 19 6 0.000152491 0.000028781 -0.000218526 20 1 -0.000025092 0.000045406 -0.000027122 21 6 -0.000164423 -0.000012069 0.000106343 22 1 -0.000024894 -0.000025413 -0.000054576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599102 RMS 0.000179866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483178 RMS 0.000100068 Search for a local minimum. Step number 34 out of a maximum of 132 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 32 33 34 DE= -9.19D-06 DEPred=-8.75D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D+00 1.1468D-01 Trust test= 1.05D+00 RLast= 3.82D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00340 0.00849 0.01277 0.01335 Eigenvalues --- 0.01498 0.01835 0.01882 0.02066 0.02097 Eigenvalues --- 0.02227 0.02606 0.03132 0.03644 0.04979 Eigenvalues --- 0.05286 0.05920 0.06101 0.06304 0.08102 Eigenvalues --- 0.08554 0.10384 0.11561 0.15291 0.15917 Eigenvalues --- 0.15954 0.15980 0.16019 0.16024 0.16049 Eigenvalues --- 0.16365 0.18449 0.19983 0.21203 0.24488 Eigenvalues --- 0.25034 0.27289 0.29317 0.30370 0.31400 Eigenvalues --- 0.32035 0.32415 0.32778 0.34045 0.34909 Eigenvalues --- 0.34952 0.35009 0.35047 0.35112 0.35128 Eigenvalues --- 0.35302 0.35707 0.35882 0.38280 0.43159 Eigenvalues --- 0.47429 0.49509 0.50000 0.50000 0.50000 Eigenvalues --- 0.50004 0.50452 0.51717 0.59582 0.70792 Eigenvalues --- 1.21173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.22098610D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96913 0.08197 -0.11388 0.05269 0.01009 Iteration 1 RMS(Cart)= 0.00303158 RMS(Int)= 0.00006525 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00006518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.49734 -0.00008 -0.00321 0.00541 0.00212 -0.49522 Y4 -2.24860 -0.00004 -0.00257 0.00369 0.00115 -2.24745 Z4 -2.29912 -0.00014 0.00005 -0.00037 -0.00031 -2.29943 X8 -0.27211 0.00016 -0.00368 0.00615 0.00242 -0.26969 Y8 -3.82028 -0.00002 -0.00028 0.00062 0.00030 -3.81998 Z8 1.84092 0.00019 0.00088 -0.00111 -0.00023 1.84069 X15 -6.89547 0.00040 0.00212 -0.00268 -0.00053 -6.89600 Y15 -7.32790 0.00001 0.00051 0.00049 0.00083 -7.32707 Z15 -0.18222 -0.00013 -0.00254 0.00346 0.00095 -0.18127 X17 -8.96225 -0.00048 0.00478 -0.00888 -0.00401 -8.96627 Y17 -6.02311 0.00005 0.00234 -0.00479 -0.00227 -6.02538 Z17 0.39459 0.00008 0.00161 -0.00198 -0.00041 0.39418 R1 2.05868 -0.00004 -0.00004 -0.00022 -0.00026 2.05842 R2 2.05700 -0.00003 0.00003 0.00041 0.00044 2.05744 R3 2.84434 0.00015 -0.00006 0.00008 0.00001 2.84435 R4 2.84431 -0.00006 0.00014 0.00010 0.00024 2.84455 R5 2.02914 -0.00002 -0.00001 0.00001 0.00000 2.02913 R6 2.51208 -0.00023 0.00005 0.00001 0.00006 2.51214 R7 6.63121 -0.00007 -0.01088 0.02048 0.00969 6.64090 R8 2.03042 0.00000 -0.00001 -0.00003 -0.00004 2.03038 R9 2.78971 -0.00003 -0.00003 0.00008 0.00005 2.78975 R10 2.02925 -0.00002 -0.00003 -0.00003 -0.00005 2.02920 R11 2.51089 0.00017 0.00000 0.00013 0.00014 2.51102 R12 2.03037 0.00000 0.00002 0.00002 0.00004 2.03041 R13 2.05919 -0.00048 -0.00001 -0.00121 -0.00112 2.05806 R14 2.05865 -0.00007 0.00005 0.00000 0.00005 2.05870 R15 2.84444 0.00003 -0.00004 -0.00030 -0.00031 2.84413 R16 2.84493 0.00007 0.00004 0.00023 0.00026 2.84519 R17 2.02822 0.00005 0.00001 0.00005 0.00006 2.02828 R18 2.03057 -0.00002 -0.00002 -0.00004 -0.00006 2.03051 R19 2.78943 0.00011 -0.00003 0.00031 0.00027 2.78971 R20 2.02902 0.00004 -0.00001 0.00004 0.00003 2.02905 R21 2.51047 0.00020 -0.00010 0.00021 0.00009 2.51056 R22 2.03039 0.00001 -0.00001 0.00003 0.00002 2.03041 A1 1.86832 0.00001 -0.00004 -0.00010 -0.00013 1.86818 A2 1.95287 -0.00004 0.00013 0.00085 0.00099 1.95386 A3 1.95305 -0.00003 0.00026 0.00093 0.00118 1.95423 A4 1.95272 0.00000 -0.00011 -0.00064 -0.00075 1.95198 A5 1.95102 -0.00008 -0.00019 -0.00121 -0.00139 1.94964 A6 1.78759 0.00014 -0.00004 0.00016 0.00011 1.78770 A7 2.15999 0.00001 0.00002 0.00025 0.00028 2.16028 A8 1.91395 -0.00008 0.00001 -0.00006 -0.00004 1.91391 A9 1.60829 0.00008 0.00079 -0.00050 0.00035 1.60864 A10 2.20924 0.00007 -0.00006 -0.00019 -0.00024 2.20900 A11 1.59139 0.00003 -0.00003 0.00363 0.00355 1.59493 A12 1.50978 -0.00009 -0.00016 -0.00354 -0.00370 1.50608 A13 2.20606 -0.00004 -0.00001 -0.00007 -0.00007 2.20599 A14 1.90443 0.00006 0.00004 -0.00003 0.00001 1.90444 A15 2.17269 -0.00002 -0.00003 0.00010 0.00007 2.17276 A16 2.15958 0.00007 -0.00003 -0.00003 -0.00007 2.15951 A17 1.91462 -0.00021 0.00003 -0.00024 -0.00020 1.91441 A18 2.20899 0.00013 0.00000 0.00027 0.00027 2.20926 A19 1.90419 0.00009 -0.00005 0.00016 0.00011 1.90430 A20 2.17278 -0.00007 0.00001 -0.00009 -0.00008 2.17270 A21 2.20621 -0.00002 0.00004 -0.00007 -0.00004 2.20618 A22 1.86375 0.00005 0.00001 0.00037 0.00027 1.86402 A23 1.94810 -0.00016 0.00020 -0.00082 -0.00049 1.94761 A24 1.95417 0.00006 0.00040 0.00082 0.00128 1.95545 A25 1.95557 -0.00002 -0.00035 -0.00039 -0.00072 1.95485 A26 1.95546 -0.00006 -0.00024 -0.00047 -0.00071 1.95476 A27 1.78890 0.00014 -0.00004 0.00046 0.00035 1.78925 A28 2.44500 0.00018 -0.00108 -0.00088 -0.00140 2.44360 A29 2.15774 0.00004 0.00001 0.00009 0.00005 2.15779 A30 1.91272 -0.00013 -0.00001 -0.00028 -0.00019 1.91253 A31 2.21264 0.00009 0.00001 0.00020 0.00016 2.21280 A32 2.20611 0.00001 0.00002 -0.00004 -0.00003 2.20608 A33 1.90510 -0.00008 -0.00003 -0.00010 -0.00011 1.90499 A34 2.17196 0.00007 0.00000 0.00015 0.00015 2.17211 A35 2.16016 0.00002 -0.00001 0.00013 0.00013 2.16029 A36 1.91301 0.00004 0.00007 -0.00018 -0.00012 1.91288 A37 2.21002 -0.00006 -0.00006 0.00005 -0.00001 2.21001 A38 1.90501 0.00003 0.00000 0.00011 0.00010 1.90511 A39 2.17182 0.00004 0.00003 0.00007 0.00012 2.17193 A40 2.20636 -0.00007 -0.00003 -0.00019 -0.00021 2.20614 D1 -1.04586 0.00006 0.00097 0.00384 0.00482 -1.04105 D2 2.09726 0.00004 0.00039 0.00373 0.00410 2.10136 D3 -2.66654 -0.00003 0.00048 -0.00021 0.00029 -2.66625 D4 1.05067 0.00004 0.00094 0.00387 0.00482 1.05549 D5 -2.08939 0.00002 0.00036 0.00375 0.00409 -2.08529 D6 -0.57000 -0.00005 0.00045 -0.00018 0.00029 -0.56971 D7 -3.14042 0.00003 0.00063 0.00223 0.00288 -3.13754 D8 0.00270 0.00001 0.00005 0.00211 0.00216 0.00486 D9 1.52209 -0.00006 0.00014 -0.00182 -0.00165 1.52044 D10 1.04401 -0.00003 -0.00017 -0.00201 -0.00217 1.04183 D11 -2.09654 -0.00006 -0.00057 -0.00369 -0.00426 -2.10080 D12 -1.05147 0.00003 -0.00017 -0.00169 -0.00185 -1.05332 D13 2.09116 0.00000 -0.00057 -0.00337 -0.00394 2.08723 D14 3.13844 -0.00001 0.00008 -0.00044 -0.00037 3.13808 D15 -0.00211 -0.00003 -0.00031 -0.00213 -0.00245 -0.00456 D16 -3.14102 0.00002 0.00007 -0.00095 -0.00086 3.14130 D17 -0.00233 0.00002 0.00021 -0.00139 -0.00117 -0.00350 D18 0.00216 0.00000 -0.00054 -0.00108 -0.00161 0.00055 D19 3.14086 0.00000 -0.00041 -0.00151 -0.00192 3.13893 D20 1.55331 -0.00004 -0.00070 0.00083 0.00008 1.55339 D21 -1.59118 -0.00004 -0.00056 0.00040 -0.00023 -1.59141 D22 0.09750 0.00005 0.00407 -0.00112 0.00297 0.10047 D23 -2.06404 0.00003 0.00401 -0.00156 0.00246 -2.06158 D24 2.00993 -0.00004 0.00406 -0.00122 0.00285 2.01278 D25 0.00094 -0.00004 -0.00043 -0.00002 -0.00046 0.00049 D26 -3.13855 -0.00002 -0.00031 -0.00025 -0.00056 -3.13911 D27 3.13970 -0.00004 -0.00029 -0.00045 -0.00076 3.13895 D28 0.00021 -0.00002 -0.00018 -0.00067 -0.00086 -0.00065 D29 0.00086 0.00004 0.00045 0.00142 0.00188 0.00275 D30 3.14031 0.00002 0.00033 0.00165 0.00198 -3.14089 D31 -3.13965 0.00002 0.00004 -0.00032 -0.00028 -3.13993 D32 -0.00021 0.00000 -0.00008 -0.00009 -0.00017 -0.00038 D33 -2.50878 0.00007 -0.00729 0.00672 -0.00054 -2.50932 D34 -0.36607 -0.00002 -0.00759 0.00598 -0.00155 -0.36762 D35 1.62807 0.00008 -0.00726 0.00655 -0.00064 1.62743 D36 -1.04280 0.00010 0.00116 0.00109 0.00231 -1.04049 D37 2.08604 0.00016 0.00186 0.00172 0.00369 2.08973 D38 1.04654 0.00003 0.00107 0.00073 0.00182 1.04836 D39 -2.10781 0.00009 0.00177 0.00136 0.00320 -2.10461 D40 -3.13714 0.00002 0.00060 0.00026 0.00083 -3.13630 D41 -0.00830 0.00008 0.00130 0.00089 0.00222 -0.00608 D42 1.05627 0.00004 -0.00082 0.00001 -0.00091 1.05536 D43 -2.08309 -0.00001 -0.00204 0.00000 -0.00217 -2.08527 D44 -1.03722 -0.00002 -0.00094 -0.00071 -0.00166 -1.03888 D45 2.10660 -0.00007 -0.00216 -0.00072 -0.00292 2.10368 D46 -3.13681 -0.00004 -0.00040 -0.00029 -0.00066 -3.13747 D47 0.00701 -0.00009 -0.00163 -0.00030 -0.00192 0.00509 D48 -3.13920 -0.00005 -0.00062 -0.00055 -0.00119 -3.14039 D49 0.00665 -0.00004 -0.00057 -0.00111 -0.00173 0.00492 D50 -0.01086 0.00001 0.00011 0.00010 0.00024 -0.01062 D51 3.13499 0.00002 0.00016 -0.00046 -0.00029 3.13470 D52 -0.00204 -0.00002 -0.00051 0.00093 0.00046 -0.00158 D53 3.13873 0.00000 -0.00011 0.00039 0.00028 3.13901 D54 -3.13948 -0.00001 -0.00047 0.00038 -0.00006 -3.13954 D55 0.00129 0.00001 -0.00007 -0.00016 -0.00025 0.00105 D56 -0.00349 0.00007 0.00137 -0.00033 0.00102 -0.00248 D57 3.13894 0.00005 0.00096 0.00023 0.00120 3.14015 D58 3.14041 0.00002 0.00010 -0.00034 -0.00029 3.14012 D59 -0.00034 0.00000 -0.00030 0.00022 -0.00011 -0.00045 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.011154 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-3.049786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845126 -0.972773 0.153842 2 1 0 -0.650527 0.032698 0.524874 3 1 0 -1.924888 -1.112171 0.161321 4 6 0 -0.262059 -1.189299 -1.216806 5 1 0 -0.530860 -0.607797 -2.078540 6 6 0 0.611792 -2.190346 -1.178053 7 1 0 1.183327 -2.570012 -2.004854 8 6 0 -0.142712 -2.021447 0.974050 9 1 0 -0.308249 -2.166155 2.025105 10 6 0 0.686944 -2.713398 0.200407 11 1 0 1.320032 -3.524578 0.509629 12 6 0 -3.572957 -4.070512 -1.586571 13 1 0 -2.670916 -3.624292 -2.002872 14 1 0 -3.558503 -5.124608 -1.861342 15 6 0 -3.649207 -3.877319 -0.095923 16 1 0 -2.908637 -4.242950 0.589560 17 6 0 -4.744745 -3.188495 0.208590 18 1 0 -5.062651 -2.898797 1.193251 19 6 0 -4.820073 -3.378849 -2.069448 20 1 0 -5.105957 -3.316152 -3.102519 21 6 0 -5.481064 -2.876461 -1.032289 22 1 0 -6.404832 -2.329008 -1.069425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 H 1.088749 1.751254 0.000000 4 C 1.505167 2.162783 2.161061 0.000000 5 H 2.283748 2.683714 2.686017 1.073771 0.000000 6 C 2.319275 3.071699 3.064495 1.329365 2.149649 7 H 3.365377 4.066527 4.059386 2.148611 2.606559 8 C 1.505272 2.163134 2.159505 2.346607 3.386352 9 H 2.283423 2.683804 2.682927 3.386203 4.395218 10 C 2.319307 3.071669 3.063841 2.287352 3.333197 11 H 3.365443 4.066639 4.058391 3.307132 4.316484 12 C 4.479519 5.462154 3.810911 4.404562 4.635385 13 H 3.874981 4.883139 3.398682 3.514212 3.699299 14 H 5.353608 6.383428 4.781162 5.173841 5.442002 15 C 4.044952 4.966458 3.268868 4.467058 4.934029 16 H 3.891271 4.835743 3.309521 4.426299 5.097738 17 C 4.485471 5.219074 3.502135 5.111068 5.444979 18 H 4.751574 5.339216 3.755326 5.637060 6.040731 19 C 5.150964 5.979488 4.300728 5.128024 5.106483 20 H 5.852349 6.650085 5.062547 5.616295 5.414355 21 C 5.150035 5.849962 4.145337 5.488040 5.544908 22 H 5.852015 6.421173 4.802637 6.249345 6.203582 6 7 8 9 10 6 C 0.000000 7 H 1.074430 0.000000 8 C 2.286777 3.306535 0.000000 9 H 3.332758 4.316071 1.073806 0.000000 10 C 1.476273 2.264980 1.328777 2.149280 0.000000 11 H 2.264961 2.693049 2.148188 2.606392 1.074445 12 C 4.605870 5.004868 4.745738 5.227723 4.814749 13 H 3.675962 3.995835 4.221728 4.892132 4.118178 14 H 5.144719 5.388089 5.416335 5.866946 5.299864 15 C 4.708821 5.357840 4.109088 4.311477 4.499414 16 H 4.441966 5.125805 3.568368 3.624346 3.926725 17 C 5.622416 6.357978 4.809016 4.901775 5.452433 18 H 6.190661 7.024828 5.002358 4.881913 5.837632 19 C 5.631366 6.057987 5.743094 6.212290 5.993522 20 H 6.137073 6.427806 6.551983 7.115688 6.695546 21 C 6.133098 6.741950 5.766667 6.050637 6.292094 22 H 7.018834 7.649396 6.594280 6.838929 7.214812 11 12 13 14 15 11 H 0.000000 12 C 5.351023 0.000000 13 H 4.717019 1.089081 0.000000 14 H 5.655237 1.089415 1.748939 0.000000 15 C 5.018412 1.505048 2.158131 2.163483 0.000000 16 H 4.289999 2.281798 2.675809 2.684505 1.073320 17 C 6.081538 2.318112 3.062882 3.072510 1.329440 18 H 6.449619 3.364448 4.057332 4.067828 2.148790 19 C 6.661364 1.505612 2.164152 2.163918 2.348235 20 H 7.374578 2.284129 2.689535 2.684334 3.387721 21 C 7.003747 2.318158 3.065650 3.072088 2.287837 22 H 7.974730 3.364489 4.060937 4.067443 3.307332 16 17 18 19 20 16 H 0.000000 17 C 2.151350 0.000000 18 H 2.609782 1.074498 0.000000 19 C 3.386826 2.287218 3.306736 0.000000 20 H 4.395295 3.333198 4.316214 1.073729 0.000000 21 C 3.333927 1.476249 2.264641 1.328533 2.149391 22 H 4.317266 2.264493 2.691805 2.147946 2.606721 21 22 21 C 0.000000 22 H 1.074445 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.898234 0.632389 1.098104 2 1 0 -2.432286 1.081364 1.934594 3 1 0 -0.840344 0.844126 1.244428 4 6 0 -2.163703 -0.845166 0.989090 5 1 0 -1.938247 -1.551101 1.766142 6 6 0 -2.705542 -1.116093 -0.194220 7 1 0 -3.001194 -2.084638 -0.553261 8 6 0 -2.391239 1.148743 -0.227101 9 1 0 -2.363650 2.183881 -0.511331 10 6 0 -2.848913 0.138505 -0.958949 11 1 0 -3.262232 0.203927 -1.948555 12 6 0 1.852198 -0.891965 -0.819366 13 1 0 0.939700 -1.424298 -0.554666 14 1 0 2.187423 -1.296857 -1.773574 15 6 0 1.626720 0.594624 -0.885558 16 1 0 0.922356 1.060134 -1.548270 17 6 0 2.412234 1.204117 -0.003007 18 1 0 2.468946 2.262011 0.176408 19 6 0 2.907566 -1.014736 0.247402 20 1 0 3.326697 -1.949986 0.567606 21 6 0 3.218097 0.192058 0.708072 22 1 0 3.937729 0.416588 1.473676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5295417 0.5736908 0.5534450 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.4524380227 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000890 0.000144 -0.000081 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.606277559 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0006 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 0.000080316 -0.000139667 0.000100847 2 1 0.000005269 0.000015519 0.000011458 3 1 0.000141618 0.000028705 0.000015862 4 6 0.000050014 -0.000284591 -0.000469666 5 1 -0.000043890 0.000026414 0.000052065 6 6 -0.000211702 0.000134928 0.000166170 7 1 0.000035922 0.000019731 0.000000827 8 6 -0.000027811 0.000031920 0.000369932 9 1 0.000005505 0.000020092 -0.000001607 10 6 -0.000026385 0.000028908 -0.000188289 11 1 0.000007363 0.000007709 -0.000022920 12 6 0.000055393 0.000042884 -0.000317491 13 1 0.000005278 0.000005241 0.000110466 14 1 -0.000084488 0.000045147 0.000071130 15 6 -0.000116991 0.000300345 0.000151330 16 1 0.000052551 0.000046599 0.000003277 17 6 -0.000015922 -0.000221055 -0.000069727 18 1 0.000013615 -0.000003845 0.000009230 19 6 0.000191012 -0.000054816 -0.000099826 20 1 -0.000011216 0.000040354 -0.000012358 21 6 -0.000095347 -0.000078173 0.000150658 22 1 -0.000010105 -0.000012347 -0.000031369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469666 RMS 0.000125819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251112 RMS 0.000066875 Search for a local minimum. Step number 35 out of a maximum of 132 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 32 33 34 35 DE= -3.69D-06 DEPred=-3.05D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D+00 6.1633D-02 Trust test= 1.21D+00 RLast= 2.05D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00077 0.00380 0.00694 0.01251 0.01317 Eigenvalues --- 0.01563 0.01836 0.01885 0.02047 0.02099 Eigenvalues --- 0.02241 0.02783 0.03038 0.03736 0.04856 Eigenvalues --- 0.05296 0.05871 0.06105 0.06225 0.08113 Eigenvalues --- 0.08383 0.10019 0.11776 0.14919 0.15904 Eigenvalues --- 0.15939 0.15968 0.16000 0.16025 0.16044 Eigenvalues --- 0.16180 0.18366 0.19328 0.21795 0.23527 Eigenvalues --- 0.25006 0.27300 0.29308 0.30348 0.31491 Eigenvalues --- 0.32018 0.32575 0.33427 0.34162 0.34939 Eigenvalues --- 0.34966 0.35021 0.35060 0.35116 0.35124 Eigenvalues --- 0.35258 0.35687 0.35796 0.38237 0.43115 Eigenvalues --- 0.47049 0.49513 0.50000 0.50000 0.50000 Eigenvalues --- 0.50004 0.51140 0.53141 0.57166 0.69471 Eigenvalues --- 1.27127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.17748970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36397 -0.29384 -0.07937 -0.00652 0.01575 Iteration 1 RMS(Cart)= 0.00369183 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.49522 -0.00004 -0.00110 0.00255 0.00143 -0.49379 Y4 -2.24745 -0.00002 -0.00105 0.00139 0.00035 -2.24710 Z4 -2.29943 -0.00011 -0.00017 -0.00037 -0.00054 -2.29997 X8 -0.26969 0.00013 -0.00122 0.00305 0.00183 -0.26786 Y8 -3.81998 -0.00001 -0.00007 0.00037 0.00029 -3.81969 Z8 1.84069 0.00015 0.00052 -0.00033 0.00018 1.84087 X15 -6.89600 -0.00009 0.00104 -0.00153 -0.00049 -6.89649 Y15 -7.32707 0.00023 0.00061 0.00157 0.00214 -7.32493 Z15 -0.18127 0.00000 -0.00112 0.00136 0.00026 -0.18101 X17 -8.96627 0.00000 0.00127 -0.00407 -0.00277 -8.96904 Y17 -6.02538 -0.00020 0.00051 -0.00333 -0.00278 -6.02816 Z17 0.39418 -0.00004 0.00077 -0.00065 0.00010 0.39428 R1 2.05842 0.00002 -0.00009 -0.00003 -0.00013 2.05829 R2 2.05744 -0.00014 0.00017 -0.00007 0.00011 2.05754 R3 2.84435 0.00014 0.00004 0.00011 0.00015 2.84450 R4 2.84455 -0.00010 0.00013 -0.00018 -0.00006 2.84449 R5 2.02913 -0.00002 -0.00002 0.00000 -0.00002 2.02912 R6 2.51214 -0.00025 -0.00003 -0.00012 -0.00016 2.51198 R7 6.64090 -0.00011 -0.00255 0.00949 0.00695 6.64785 R8 2.03038 0.00001 0.00001 0.00000 0.00001 2.03039 R9 2.78975 -0.00005 -0.00001 -0.00018 -0.00018 2.78957 R10 2.02920 -0.00001 -0.00002 -0.00001 -0.00003 2.02916 R11 2.51102 0.00008 0.00009 0.00004 0.00013 2.51115 R12 2.03041 -0.00001 0.00002 0.00001 0.00002 2.03043 R13 2.05806 -0.00013 -0.00036 -0.00036 -0.00070 2.05736 R14 2.05870 -0.00006 0.00003 -0.00010 -0.00007 2.05863 R15 2.84413 0.00015 -0.00006 0.00021 0.00016 2.84428 R16 2.84519 -0.00012 0.00013 -0.00022 -0.00009 2.84510 R17 2.02828 0.00002 0.00002 0.00005 0.00007 2.02835 R18 2.03051 0.00000 -0.00001 0.00002 0.00001 2.03052 R19 2.78971 0.00000 0.00016 0.00001 0.00017 2.78988 R20 2.02905 0.00002 0.00002 0.00003 0.00005 2.02910 R21 2.51056 0.00009 0.00005 0.00031 0.00036 2.51092 R22 2.03041 0.00000 0.00001 0.00002 0.00003 2.03044 A1 1.86818 0.00001 -0.00009 -0.00008 -0.00016 1.86802 A2 1.95386 -0.00003 0.00047 0.00039 0.00086 1.95472 A3 1.95423 -0.00002 0.00063 0.00048 0.00111 1.95534 A4 1.95198 -0.00002 -0.00036 -0.00050 -0.00086 1.95112 A5 1.94964 -0.00006 -0.00075 -0.00056 -0.00131 1.94833 A6 1.78770 0.00012 0.00010 0.00027 0.00036 1.78807 A7 2.16028 0.00001 0.00015 0.00007 0.00022 2.16050 A8 1.91391 -0.00009 -0.00004 -0.00030 -0.00033 1.91358 A9 1.60864 0.00009 0.00074 0.00092 0.00167 1.61031 A10 2.20900 0.00009 -0.00012 0.00023 0.00011 2.20911 A11 1.59493 0.00000 0.00142 0.00176 0.00317 1.59810 A12 1.50608 -0.00007 -0.00150 -0.00177 -0.00327 1.50282 A13 2.20599 -0.00003 -0.00004 -0.00011 -0.00015 2.20583 A14 1.90444 0.00007 0.00000 0.00017 0.00017 1.90460 A15 2.17276 -0.00004 0.00004 -0.00007 -0.00002 2.17274 A16 2.15951 0.00007 -0.00001 0.00006 0.00006 2.15957 A17 1.91441 -0.00017 -0.00019 -0.00024 -0.00043 1.91399 A18 2.20926 0.00010 0.00020 0.00017 0.00037 2.20963 A19 1.90430 0.00007 0.00012 0.00009 0.00022 1.90452 A20 2.17270 -0.00006 -0.00010 -0.00012 -0.00022 2.17248 A21 2.20618 -0.00001 -0.00002 0.00003 0.00001 2.20618 A22 1.86402 0.00000 0.00009 0.00016 0.00023 1.86425 A23 1.94761 -0.00006 0.00016 -0.00033 -0.00015 1.94746 A24 1.95545 0.00008 0.00087 -0.00014 0.00075 1.95620 A25 1.95485 0.00001 -0.00056 0.00028 -0.00028 1.95457 A26 1.95476 -0.00004 -0.00063 0.00017 -0.00046 1.95430 A27 1.78925 0.00000 0.00006 -0.00015 -0.00011 1.78914 A28 2.44360 0.00010 -0.00107 -0.00004 -0.00100 2.44260 A29 2.15779 -0.00002 -0.00002 -0.00023 -0.00026 2.15754 A30 1.91253 0.00002 0.00002 0.00031 0.00035 1.91288 A31 2.21280 0.00000 0.00001 -0.00010 -0.00010 2.21270 A32 2.20608 -0.00003 0.00000 -0.00001 -0.00001 2.20607 A33 1.90499 0.00003 -0.00009 -0.00005 -0.00014 1.90485 A34 2.17211 0.00000 0.00009 0.00006 0.00015 2.17226 A35 2.16029 0.00005 0.00007 0.00014 0.00021 2.16049 A36 1.91288 -0.00005 -0.00003 -0.00012 -0.00015 1.91273 A37 2.21001 0.00000 -0.00003 -0.00002 -0.00005 2.20996 A38 1.90511 0.00001 0.00005 0.00001 0.00006 1.90517 A39 2.17193 0.00003 0.00008 0.00009 0.00017 2.17210 A40 2.20614 -0.00004 -0.00013 -0.00010 -0.00022 2.20592 D1 -1.04105 0.00003 0.00267 0.00223 0.00490 -1.03615 D2 2.10136 0.00001 0.00178 0.00104 0.00282 2.10418 D3 -2.66625 -0.00003 0.00045 -0.00052 -0.00007 -2.66631 D4 1.05549 0.00001 0.00263 0.00205 0.00469 1.06018 D5 -2.08529 -0.00001 0.00175 0.00086 0.00261 -2.08268 D6 -0.56971 -0.00005 0.00041 -0.00069 -0.00027 -0.56999 D7 -3.13754 -0.00001 0.00164 0.00130 0.00295 -3.13460 D8 0.00486 -0.00003 0.00075 0.00011 0.00087 0.00573 D9 1.52044 -0.00007 -0.00058 -0.00144 -0.00202 1.51842 D10 1.04183 -0.00002 -0.00096 -0.00100 -0.00196 1.03987 D11 -2.10080 -0.00001 -0.00176 -0.00127 -0.00303 -2.10383 D12 -1.05332 0.00001 -0.00077 -0.00084 -0.00161 -1.05493 D13 2.08723 0.00003 -0.00157 -0.00111 -0.00268 2.08455 D14 3.13808 0.00000 -0.00005 -0.00014 -0.00018 3.13789 D15 -0.00456 0.00001 -0.00085 -0.00041 -0.00126 -0.00581 D16 3.14130 0.00004 -0.00008 0.00075 0.00068 -3.14121 D17 -0.00350 0.00003 -0.00041 0.00019 -0.00023 -0.00373 D18 0.00055 0.00002 -0.00100 -0.00048 -0.00147 -0.00092 D19 3.13893 0.00001 -0.00134 -0.00104 -0.00238 3.13656 D20 1.55339 -0.00004 -0.00033 0.00038 0.00005 1.55344 D21 -1.59141 -0.00005 -0.00067 -0.00018 -0.00086 -1.59227 D22 0.10047 0.00007 0.00316 -0.00435 -0.00118 0.09929 D23 -2.06158 0.00006 0.00289 -0.00458 -0.00170 -2.06328 D24 2.01278 -0.00003 0.00307 -0.00472 -0.00166 2.01112 D25 0.00049 -0.00003 -0.00015 -0.00046 -0.00062 -0.00013 D26 -3.13911 0.00000 -0.00027 -0.00004 -0.00031 -3.13942 D27 3.13895 -0.00004 -0.00048 -0.00102 -0.00150 3.13745 D28 -0.00065 -0.00001 -0.00060 -0.00059 -0.00120 -0.00185 D29 0.00275 0.00001 0.00065 0.00053 0.00118 0.00393 D30 -3.14089 -0.00002 0.00077 0.00010 0.00087 -3.14002 D31 -3.13993 0.00002 -0.00018 0.00025 0.00007 -3.13985 D32 -0.00038 -0.00001 -0.00006 -0.00018 -0.00024 -0.00062 D33 -2.50932 0.00009 -0.00397 0.00722 0.00326 -2.50606 D34 -0.36762 0.00007 -0.00451 0.00747 0.00297 -0.36465 D35 1.62743 0.00009 -0.00380 0.00699 0.00321 1.63064 D36 -1.04049 0.00008 0.00165 0.00076 0.00243 -1.03807 D37 2.08973 0.00010 0.00236 -0.00046 0.00193 2.09166 D38 1.04836 0.00005 0.00149 0.00093 0.00242 1.05078 D39 -2.10461 0.00007 0.00220 -0.00029 0.00192 -2.10269 D40 -3.13630 0.00001 0.00051 0.00118 0.00168 -3.13462 D41 -0.00608 0.00003 0.00122 -0.00004 0.00118 -0.00490 D42 1.05536 0.00001 -0.00097 0.00050 -0.00049 1.05486 D43 -2.08527 -0.00002 -0.00158 -0.00033 -0.00193 -2.08720 D44 -1.03888 -0.00002 -0.00126 0.00027 -0.00099 -1.03987 D45 2.10368 -0.00006 -0.00186 -0.00056 -0.00243 2.10125 D46 -3.13747 -0.00002 -0.00032 -0.00006 -0.00037 -3.13784 D47 0.00509 -0.00005 -0.00092 -0.00089 -0.00181 0.00328 D48 -3.14039 -0.00001 -0.00064 0.00060 -0.00005 -3.14044 D49 0.00492 0.00000 -0.00107 0.00086 -0.00022 0.00470 D50 -0.01062 0.00001 0.00009 -0.00067 -0.00056 -0.01118 D51 3.13470 0.00002 -0.00033 -0.00041 -0.00074 3.13396 D52 -0.00158 -0.00004 0.00046 -0.00147 -0.00100 -0.00258 D53 3.13901 -0.00001 0.00019 -0.00047 -0.00028 3.13873 D54 -3.13954 -0.00002 0.00005 -0.00122 -0.00117 -3.14070 D55 0.00105 0.00001 -0.00023 -0.00022 -0.00045 0.00060 D56 -0.00248 0.00006 0.00035 0.00142 0.00176 -0.00071 D57 3.14015 0.00003 0.00063 0.00039 0.00103 3.14118 D58 3.14012 0.00002 -0.00027 0.00056 0.00027 3.14039 D59 -0.00045 -0.00001 0.00001 -0.00047 -0.00046 -0.00091 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.016306 0.001800 NO RMS Displacement 0.003693 0.001200 NO Predicted change in Energy=-1.933798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842228 -0.971081 0.154310 2 1 0 -0.646832 0.034277 0.525031 3 1 0 -1.922142 -1.109692 0.162529 4 6 0 -0.261300 -1.189115 -1.217093 5 1 0 -0.527588 -0.605406 -2.078103 6 6 0 0.609167 -2.193027 -1.179143 7 1 0 1.179091 -2.574070 -2.006432 8 6 0 -0.141746 -2.021292 0.974148 9 1 0 -0.306491 -2.165197 2.025418 10 6 0 0.684128 -2.716344 0.199122 11 1 0 1.314748 -3.529847 0.507323 12 6 0 -3.574104 -4.072441 -1.586164 13 1 0 -2.673016 -3.626402 -2.003749 14 1 0 -3.558927 -5.127137 -1.858439 15 6 0 -3.649464 -3.876186 -0.095788 16 1 0 -2.906825 -4.237980 0.589550 17 6 0 -4.746213 -3.189967 0.208644 18 1 0 -5.063688 -2.899205 1.193135 19 6 0 -4.822729 -3.383812 -2.069334 20 1 0 -5.109662 -3.323321 -3.102271 21 6 0 -5.484699 -2.882280 -1.032141 22 1 0 -6.410135 -2.337637 -1.069522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089201 0.000000 3 H 1.088805 1.751140 0.000000 4 C 1.505245 2.163405 2.160570 0.000000 5 H 2.283941 2.683230 2.686916 1.073762 0.000000 6 C 2.319008 3.072886 3.062879 1.329283 2.149624 7 H 3.365131 4.067649 4.057886 2.148460 2.606439 8 C 1.505242 2.163835 2.158600 2.346987 3.386716 9 H 2.283412 2.684153 2.682308 3.386541 4.395534 10 C 2.318990 3.073042 3.061914 2.287340 3.333177 11 H 3.365181 4.068302 4.056290 3.307047 4.316362 12 C 4.484510 5.467285 3.816384 4.407318 4.641508 13 H 3.880687 4.888836 3.404467 3.517893 3.706050 14 H 5.357650 6.387599 4.785733 5.176262 5.448240 15 C 4.047561 4.969199 3.271675 4.467363 4.936971 16 H 3.889039 4.833623 3.307285 4.422482 5.096346 17 C 4.490824 5.225014 3.507855 5.113764 5.450318 18 H 4.755791 5.344184 3.759497 5.638842 6.044727 19 C 5.158512 5.987669 4.308855 5.133190 5.115452 20 H 5.860831 6.659402 5.071425 5.622752 5.425070 21 C 5.158768 5.859697 4.154650 5.494080 5.554381 22 H 5.862322 6.433058 4.813302 6.256920 6.214677 6 7 8 9 10 6 C 0.000000 7 H 1.074436 0.000000 8 C 2.286925 3.306664 0.000000 9 H 3.332930 4.316242 1.073787 0.000000 10 C 1.476176 2.264883 1.328845 2.149523 0.000000 11 H 2.264751 2.692745 2.148263 2.606780 1.074456 12 C 4.604088 5.001461 4.747999 5.230526 4.812358 13 H 3.675223 3.993262 4.225113 4.895891 4.117191 14 H 5.142320 5.384132 5.417282 5.868200 5.296130 15 C 4.705595 5.353598 4.109681 4.313057 4.495800 16 H 4.435348 5.118831 3.564728 3.622138 3.919535 17 C 5.621382 6.355716 4.811748 4.905298 5.450964 18 H 6.189320 7.022481 5.004419 4.884914 5.836000 19 C 5.631687 6.056524 5.747246 6.216785 5.993069 20 H 6.138484 6.427336 6.556879 7.120737 6.695940 21 C 6.134484 6.741687 5.771798 6.056130 6.292692 22 H 7.021647 7.650493 6.600709 6.845645 7.216747 11 12 13 14 15 11 H 0.000000 12 C 5.345837 0.000000 13 H 4.713498 1.088709 0.000000 14 H 5.648085 1.089380 1.748760 0.000000 15 C 5.012693 1.505131 2.157813 2.163334 0.000000 16 H 4.281343 2.281753 2.674677 2.684862 1.073357 17 C 6.077826 2.318175 3.063218 3.071662 1.329072 18 H 6.446122 3.364498 4.057610 4.066951 2.148451 19 C 6.658010 1.505564 2.164351 2.163528 2.348162 20 H 7.371896 2.284227 2.689954 2.684334 3.387739 21 C 7.001555 2.318145 3.066480 3.070953 2.287508 22 H 7.973808 3.364451 4.061988 4.066090 3.307053 16 17 18 19 20 16 H 0.000000 17 C 2.150992 0.000000 18 H 2.609347 1.074502 0.000000 19 C 3.386732 2.287491 3.307054 0.000000 20 H 4.395297 3.333472 4.316538 1.073755 0.000000 21 C 3.333652 1.476340 2.264816 1.328724 2.149560 22 H 4.317060 2.264688 2.692192 2.148014 2.606697 21 22 21 C 0.000000 22 H 1.074460 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.903562 0.636038 1.097046 2 1 0 -2.438772 1.087199 1.931530 3 1 0 -0.845967 0.849135 1.243934 4 6 0 -2.166342 -0.842358 0.991898 5 1 0 -1.944426 -1.545309 1.772652 6 6 0 -2.703353 -1.117565 -0.192532 7 1 0 -2.996773 -2.087590 -0.549421 8 6 0 -2.393512 1.147947 -0.230979 9 1 0 -2.366813 2.182318 -0.518004 10 6 0 -2.846049 0.134378 -0.961538 11 1 0 -3.255646 0.195817 -1.952957 12 6 0 1.852877 -0.894036 -0.815771 13 1 0 0.941407 -1.426619 -0.549564 14 1 0 2.187740 -1.299790 -1.769700 15 6 0 1.625702 0.592280 -0.884148 16 1 0 0.918657 1.055567 -1.545622 17 6 0 2.412606 1.204466 -0.005261 18 1 0 2.468494 2.262820 0.171711 19 6 0 2.909995 -1.013706 0.249547 20 1 0 3.330584 -1.947851 0.571149 21 6 0 3.221391 0.194698 0.705946 22 1 0 3.943009 0.421452 1.469042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5295421 0.5732596 0.5530188 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.4027469215 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001377 0.000158 -0.000159 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.606279855 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0006 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 -0.000112603 -0.000139849 0.000072506 2 1 0.000063329 0.000018450 0.000006352 3 1 0.000118377 0.000082877 0.000017346 4 6 0.000117752 -0.000145242 -0.000291680 5 1 -0.000126657 -0.000032329 0.000040208 6 6 -0.000122950 0.000090246 0.000088384 7 1 0.000022955 -0.000009820 0.000004830 8 6 0.000026449 0.000009346 0.000170092 9 1 0.000005834 -0.000001734 -0.000001725 10 6 0.000012737 -0.000000098 -0.000057960 11 1 0.000005223 0.000010931 -0.000013781 12 6 -0.000073685 0.000073699 -0.000149908 13 1 0.000188370 0.000106462 -0.000014538 14 1 -0.000065341 0.000014709 0.000057203 15 6 0.000308526 0.000025088 0.000086679 16 1 0.000025848 0.000022926 -0.000008992 17 6 -0.000406149 -0.000035943 -0.000074301 18 1 -0.000000658 0.000001441 -0.000003747 19 6 -0.000021720 -0.000072259 0.000118974 20 1 -0.000007619 0.000027518 0.000010252 21 6 0.000038415 -0.000039533 -0.000041468 22 1 0.000003567 -0.000006885 -0.000014726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406149 RMS 0.000099808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315621 RMS 0.000056172 Search for a local minimum. Step number 36 out of a maximum of 132 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 32 33 34 35 36 DE= -2.30D-06 DEPred=-1.93D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D+00 5.2234D-02 Trust test= 1.19D+00 RLast= 1.74D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00065 0.00355 0.00805 0.01221 0.01308 Eigenvalues --- 0.01593 0.01834 0.01878 0.02017 0.02126 Eigenvalues --- 0.02231 0.02776 0.02991 0.03760 0.04800 Eigenvalues --- 0.05520 0.05751 0.06077 0.06164 0.08095 Eigenvalues --- 0.08166 0.09583 0.11703 0.14204 0.15832 Eigenvalues --- 0.15932 0.15970 0.16005 0.16026 0.16061 Eigenvalues --- 0.16126 0.18211 0.18968 0.21771 0.22893 Eigenvalues --- 0.24988 0.29026 0.29318 0.30326 0.31403 Eigenvalues --- 0.32074 0.32529 0.33313 0.34012 0.34931 Eigenvalues --- 0.34963 0.34973 0.35042 0.35114 0.35149 Eigenvalues --- 0.35311 0.35759 0.36534 0.38764 0.43047 Eigenvalues --- 0.47499 0.49506 0.50000 0.50000 0.50000 Eigenvalues --- 0.50005 0.51376 0.55978 0.57310 0.68604 Eigenvalues --- 1.33691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-8.58367531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08893 0.31447 -0.39835 -0.02156 0.01651 Iteration 1 RMS(Cart)= 0.00738042 RMS(Int)= 0.00001247 Iteration 2 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.49379 -0.00003 0.00025 0.00435 0.00460 -0.48918 Y4 -2.24710 0.00000 -0.00003 0.00299 0.00296 -2.24414 Z4 -2.29997 -0.00006 -0.00024 -0.00026 -0.00050 -2.30048 X8 -0.26786 0.00014 0.00037 0.00533 0.00570 -0.26216 Y8 -3.81969 -0.00001 0.00006 0.00049 0.00056 -3.81913 Z8 1.84087 0.00008 0.00020 -0.00090 -0.00070 1.84018 X15 -6.89649 0.00021 0.00021 -0.00235 -0.00213 -6.89862 Y15 -7.32493 0.00001 0.00057 0.00083 0.00140 -7.32353 Z15 -0.18101 -0.00002 -0.00011 0.00292 0.00280 -0.17821 X17 -8.96904 -0.00032 -0.00083 -0.00734 -0.00817 -8.97721 Y17 -6.02816 0.00000 -0.00060 -0.00432 -0.00492 -6.03309 Z17 0.39428 0.00000 0.00015 -0.00176 -0.00160 0.39268 R1 2.05829 0.00003 -0.00010 0.00001 -0.00009 2.05820 R2 2.05754 -0.00013 0.00017 -0.00011 0.00006 2.05760 R3 2.84450 0.00011 0.00009 0.00015 0.00024 2.84474 R4 2.84449 -0.00005 0.00008 -0.00003 0.00005 2.84454 R5 2.02912 -0.00002 -0.00001 -0.00005 -0.00006 2.02905 R6 2.51198 -0.00012 -0.00002 -0.00007 -0.00009 2.51189 R7 6.64785 -0.00013 0.00207 0.01639 0.01846 6.66631 R8 2.03039 0.00001 0.00000 0.00003 0.00003 2.03042 R9 2.78957 0.00000 -0.00002 -0.00008 -0.00009 2.78948 R10 2.02916 0.00000 -0.00003 0.00000 -0.00003 2.02913 R11 2.51115 0.00004 0.00009 0.00006 0.00016 2.51131 R12 2.03043 -0.00001 0.00002 0.00000 0.00001 2.03044 R13 2.05736 0.00008 -0.00056 0.00040 -0.00016 2.05720 R14 2.05863 -0.00003 0.00001 -0.00007 -0.00006 2.05857 R15 2.84428 0.00005 -0.00007 0.00020 0.00013 2.84442 R16 2.84510 -0.00002 0.00009 -0.00011 -0.00002 2.84509 R17 2.02835 0.00000 0.00003 0.00002 0.00005 2.02840 R18 2.03052 0.00000 -0.00002 0.00000 -0.00002 2.03050 R19 2.78988 -0.00005 0.00015 -0.00006 0.00009 2.78997 R20 2.02910 -0.00001 0.00002 -0.00001 0.00001 2.02912 R21 2.51092 -0.00008 0.00011 -0.00008 0.00003 2.51095 R22 2.03044 -0.00001 0.00001 -0.00001 0.00001 2.03044 A1 1.86802 0.00001 -0.00008 -0.00009 -0.00017 1.86785 A2 1.95472 -0.00004 0.00037 0.00020 0.00057 1.95529 A3 1.95534 -0.00001 0.00053 0.00027 0.00081 1.95614 A4 1.95112 0.00001 -0.00031 -0.00029 -0.00059 1.95053 A5 1.94833 -0.00002 -0.00066 -0.00023 -0.00089 1.94744 A6 1.78807 0.00005 0.00015 0.00014 0.00028 1.78835 A7 2.16050 -0.00004 0.00009 -0.00008 0.00001 2.16051 A8 1.91358 -0.00005 -0.00010 -0.00016 -0.00026 1.91332 A9 1.61031 0.00009 0.00042 0.00119 0.00160 1.61191 A10 2.20911 0.00009 0.00001 0.00023 0.00025 2.20935 A11 1.59810 -0.00003 0.00165 0.00136 0.00301 1.60111 A12 1.50282 -0.00005 -0.00162 -0.00239 -0.00401 1.49881 A13 2.20583 0.00000 -0.00004 -0.00002 -0.00006 2.20578 A14 1.90460 0.00004 0.00003 0.00009 0.00013 1.90473 A15 2.17274 -0.00004 0.00000 -0.00007 -0.00007 2.17267 A16 2.15957 0.00004 0.00001 0.00006 0.00007 2.15964 A17 1.91399 -0.00007 -0.00021 -0.00016 -0.00036 1.91362 A18 2.20963 0.00003 0.00020 0.00009 0.00029 2.20992 A19 1.90452 0.00003 0.00013 0.00008 0.00021 1.90473 A20 2.17248 -0.00003 -0.00012 -0.00011 -0.00022 2.17226 A21 2.20618 0.00000 -0.00001 0.00002 0.00001 2.20620 A22 1.86425 0.00000 0.00019 0.00025 0.00044 1.86469 A23 1.94746 -0.00006 -0.00017 -0.00010 -0.00027 1.94719 A24 1.95620 0.00010 0.00070 0.00016 0.00085 1.95705 A25 1.95457 -0.00001 -0.00042 -0.00010 -0.00052 1.95405 A26 1.95430 -0.00005 -0.00044 -0.00014 -0.00058 1.95372 A27 1.78914 0.00002 0.00013 -0.00010 0.00004 1.78918 A28 2.44260 0.00001 -0.00062 -0.00098 -0.00159 2.44101 A29 2.15754 0.00004 -0.00001 -0.00004 -0.00005 2.15748 A30 1.91288 -0.00011 -0.00004 -0.00003 -0.00007 1.91280 A31 2.21270 0.00007 0.00006 0.00006 0.00012 2.21282 A32 2.20607 0.00002 -0.00002 0.00005 0.00003 2.20610 A33 1.90485 -0.00003 -0.00007 -0.00008 -0.00015 1.90469 A34 2.17226 0.00001 0.00009 0.00003 0.00012 2.17238 A35 2.16049 -0.00002 0.00010 -0.00001 0.00009 2.16058 A36 1.91273 0.00009 -0.00007 0.00019 0.00012 1.91285 A37 2.20996 -0.00007 -0.00003 -0.00018 -0.00021 2.20975 A38 1.90517 0.00002 0.00005 0.00002 0.00008 1.90524 A39 2.17210 0.00000 0.00009 0.00005 0.00013 2.17224 A40 2.20592 -0.00003 -0.00014 -0.00007 -0.00021 2.20571 D1 -1.03615 -0.00002 0.00246 0.00035 0.00281 -1.03334 D2 2.10418 -0.00001 0.00175 0.00004 0.00179 2.10597 D3 -2.66631 -0.00004 0.00018 -0.00208 -0.00190 -2.66821 D4 1.06018 -0.00004 0.00240 0.00017 0.00257 1.06275 D5 -2.08268 -0.00003 0.00169 -0.00014 0.00156 -2.08112 D6 -0.56999 -0.00005 0.00012 -0.00225 -0.00213 -0.57212 D7 -3.13460 -0.00003 0.00156 -0.00015 0.00140 -3.13319 D8 0.00573 -0.00001 0.00085 -0.00046 0.00039 0.00612 D9 1.51842 -0.00004 -0.00072 -0.00258 -0.00331 1.51512 D10 1.03987 0.00001 -0.00090 -0.00049 -0.00139 1.03848 D11 -2.10383 0.00002 -0.00180 0.00003 -0.00177 -2.10560 D12 -1.05493 0.00002 -0.00071 -0.00041 -0.00111 -1.05605 D13 2.08455 0.00003 -0.00160 0.00011 -0.00149 2.08306 D14 3.13789 -0.00001 -0.00011 -0.00004 -0.00015 3.13774 D15 -0.00581 0.00001 -0.00101 0.00048 -0.00053 -0.00634 D16 -3.14121 0.00002 -0.00012 0.00035 0.00023 -3.14097 D17 -0.00373 0.00002 -0.00043 0.00029 -0.00013 -0.00386 D18 -0.00092 0.00003 -0.00085 0.00003 -0.00082 -0.00174 D19 3.13656 0.00003 -0.00116 -0.00003 -0.00118 3.13537 D20 1.55344 -0.00006 0.00001 -0.00007 -0.00006 1.55338 D21 -1.59227 -0.00006 -0.00030 -0.00013 -0.00042 -1.59269 D22 0.09929 0.00001 0.00169 -0.00447 -0.00277 0.09652 D23 -2.06328 0.00004 0.00147 -0.00455 -0.00309 -2.06637 D24 2.01112 -0.00005 0.00153 -0.00474 -0.00320 2.00792 D25 -0.00013 -0.00002 -0.00025 0.00002 -0.00022 -0.00035 D26 -3.13942 0.00000 -0.00028 0.00002 -0.00026 -3.13968 D27 3.13745 -0.00002 -0.00055 -0.00003 -0.00058 3.13687 D28 -0.00185 0.00000 -0.00058 -0.00004 -0.00062 -0.00246 D29 0.00393 0.00001 0.00081 -0.00033 0.00047 0.00440 D30 -3.14002 -0.00001 0.00084 -0.00033 0.00051 -3.13951 D31 -3.13985 0.00002 -0.00012 0.00021 0.00008 -3.13977 D32 -0.00062 0.00000 -0.00009 0.00021 0.00012 -0.00049 D33 -2.50606 0.00007 -0.00109 0.00927 0.00818 -2.49789 D34 -0.36465 0.00002 -0.00159 0.00925 0.00767 -0.35698 D35 1.63064 0.00007 -0.00110 0.00917 0.00807 1.63871 D36 -1.03807 0.00008 0.00141 0.00053 0.00194 -1.03613 D37 2.09166 0.00010 0.00181 -0.00034 0.00147 2.09313 D38 1.05078 0.00003 0.00125 0.00072 0.00196 1.05274 D39 -2.10269 0.00006 0.00165 -0.00015 0.00150 -2.10119 D40 -3.13462 -0.00002 0.00060 0.00044 0.00104 -3.13358 D41 -0.00490 0.00000 0.00100 -0.00042 0.00058 -0.00432 D42 1.05486 0.00001 -0.00052 0.00024 -0.00028 1.05458 D43 -2.08720 0.00001 -0.00109 0.00053 -0.00056 -2.08777 D44 -1.03987 -0.00003 -0.00094 -0.00010 -0.00104 -1.04091 D45 2.10125 -0.00003 -0.00151 0.00019 -0.00132 2.09993 D46 -3.13784 0.00000 -0.00031 0.00014 -0.00017 -3.13801 D47 0.00328 0.00000 -0.00088 0.00044 -0.00044 0.00283 D48 -3.14044 -0.00001 -0.00048 0.00050 0.00001 -3.14042 D49 0.00470 0.00000 -0.00077 0.00027 -0.00050 0.00420 D50 -0.01118 0.00002 -0.00007 -0.00040 -0.00047 -0.01166 D51 3.13396 0.00002 -0.00035 -0.00063 -0.00099 3.13297 D52 -0.00258 0.00000 0.00019 0.00002 0.00021 -0.00237 D53 3.13873 0.00000 0.00009 -0.00014 -0.00005 3.13868 D54 -3.14070 0.00000 -0.00009 -0.00020 -0.00029 -3.14100 D55 0.00060 0.00000 -0.00018 -0.00037 -0.00055 0.00005 D56 -0.00071 0.00000 0.00048 -0.00030 0.00018 -0.00054 D57 3.14118 0.00000 0.00057 -0.00013 0.00044 -3.14157 D58 3.14039 0.00000 -0.00011 0.00000 -0.00011 3.14028 D59 -0.00091 0.00000 -0.00002 0.00017 0.00015 -0.00075 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.040177 0.001800 NO RMS Displacement 0.007385 0.001200 NO Predicted change in Energy=-1.587495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836986 -0.968309 0.155177 2 1 0 -0.639358 0.036530 0.525984 3 1 0 -1.917191 -1.104802 0.164649 4 6 0 -0.258865 -1.187548 -1.217360 5 1 0 -0.523727 -0.601818 -2.077396 6 6 0 0.608039 -2.194535 -1.181017 7 1 0 1.175612 -2.577084 -2.009242 8 6 0 -0.138730 -2.020998 0.973779 9 1 0 -0.302321 -2.164615 2.025253 10 6 0 0.683258 -2.718697 0.196861 11 1 0 1.311381 -3.534737 0.503472 12 6 0 -3.576127 -4.079359 -1.583768 13 1 0 -2.676917 -3.632555 -2.004353 14 1 0 -3.557843 -5.135537 -1.849917 15 6 0 -3.650592 -3.875443 -0.094305 16 1 0 -2.905165 -4.229716 0.591973 17 6 0 -4.750535 -3.192571 0.207797 18 1 0 -5.068259 -2.897963 1.191053 19 6 0 -4.828129 -3.398518 -2.069196 20 1 0 -5.116471 -3.344582 -3.102112 21 6 0 -5.491416 -2.894593 -1.033986 22 1 0 -6.419417 -2.354479 -1.073534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089154 0.000000 3 H 1.088835 1.751017 0.000000 4 C 1.505373 2.163883 2.160287 0.000000 5 H 2.284038 2.682992 2.687285 1.073728 0.000000 6 C 2.318866 3.073679 3.061881 1.329235 2.149682 7 H 3.365030 4.068473 4.056951 2.148398 2.606545 8 C 1.505266 2.164387 2.158016 2.347373 3.387029 9 H 2.283462 2.684482 2.681950 3.386899 4.395802 10 C 2.318779 3.073908 3.060723 2.287364 3.333201 11 H 3.365018 4.069379 4.055005 3.306998 4.316308 12 C 4.495048 5.478705 3.828448 4.416000 4.653397 13 H 3.891930 4.900657 3.416326 3.527661 3.718458 14 H 5.365562 6.396307 4.795523 5.183629 5.460057 15 C 4.053400 4.975523 3.278443 4.471001 4.942323 16 H 3.886506 4.831055 3.305115 4.419432 5.094941 17 C 4.501775 5.237377 3.519727 5.121161 5.458939 18 H 4.764480 5.354319 3.768045 5.644134 6.050439 19 C 5.175226 6.006689 4.327211 5.147056 5.133174 20 H 5.879676 6.681283 5.091535 5.639275 5.446659 21 C 5.175751 5.879410 4.173148 5.507016 5.569871 22 H 5.881728 6.456351 4.833718 6.271747 6.232072 6 7 8 9 10 6 C 0.000000 7 H 1.074449 0.000000 8 C 2.287122 3.306833 0.000000 9 H 3.333139 4.316430 1.073771 0.000000 10 C 1.476127 2.264809 1.328928 2.149741 0.000000 11 H 2.264583 2.692446 2.148352 2.607122 1.074463 12 C 4.606736 5.001688 4.753272 5.235368 4.812941 13 H 3.679228 3.994499 4.231877 4.902170 4.119618 14 H 5.143102 5.382998 5.418852 5.868709 5.293143 15 C 4.705565 5.352100 4.112536 4.316292 4.495008 16 H 4.430357 5.113732 3.560530 3.618526 3.913575 17 C 5.624873 6.357147 4.819550 4.913904 5.454428 18 H 6.192083 7.023588 5.011640 4.893654 5.839563 19 C 5.638294 6.059972 5.757406 6.226553 5.997713 20 H 6.146807 6.432241 6.568308 7.131496 6.701628 21 C 6.141258 6.745458 5.783212 6.067827 6.298613 22 H 7.030097 7.655689 6.614358 6.859839 7.224579 11 12 13 14 15 11 H 0.000000 12 C 5.342370 0.000000 13 H 4.712247 1.088625 0.000000 14 H 5.640066 1.089349 1.748954 0.000000 15 C 5.009451 1.505200 2.157620 2.163010 0.000000 16 H 4.274353 2.281807 2.673875 2.685019 1.073382 17 C 6.078761 2.318476 3.063835 3.071126 1.329456 18 H 6.448105 3.364786 4.058172 4.066398 2.148811 19 C 6.658135 1.505555 2.164877 2.163087 2.348243 20 H 7.372495 2.284278 2.690618 2.684182 3.387849 21 C 7.003686 2.318246 3.067182 3.070224 2.287728 22 H 7.977794 3.364498 4.062783 4.065176 3.307357 16 17 18 19 20 16 H 0.000000 17 C 2.151430 0.000000 18 H 2.609873 1.074493 0.000000 19 C 3.386813 2.287604 3.307181 0.000000 20 H 4.395407 3.333544 4.316603 1.073762 0.000000 21 C 3.333915 1.476388 2.264923 1.328740 2.149470 22 H 4.317452 2.264812 2.692463 2.147919 2.606358 21 22 21 C 0.000000 22 H 1.074464 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.913265 0.644011 1.093657 2 1 0 -2.451816 1.100414 1.923064 3 1 0 -0.856466 0.859766 1.242616 4 6 0 -2.172592 -0.835773 0.998075 5 1 0 -1.953976 -1.532387 1.785367 6 6 0 -2.703162 -1.120412 -0.186974 7 1 0 -2.993133 -2.093520 -0.538284 8 6 0 -2.398091 1.145647 -0.240184 9 1 0 -2.372206 2.178014 -0.534351 10 6 0 -2.844641 0.125647 -0.965609 11 1 0 -3.249294 0.178854 -1.959539 12 6 0 1.855776 -0.897243 -0.810108 13 1 0 0.945950 -1.430460 -0.539922 14 1 0 2.188714 -1.304455 -1.764054 15 6 0 1.625687 0.588534 -0.881892 16 1 0 0.914707 1.048562 -1.541460 17 6 0 2.415494 1.204772 -0.007874 18 1 0 2.470340 2.263712 0.165834 19 6 0 2.917001 -1.012044 0.251644 20 1 0 3.340367 -1.944507 0.574505 21 6 0 3.228445 0.198186 0.703193 22 1 0 3.952904 0.428062 1.462659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5300988 0.5716615 0.5515185 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.2043088121 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002700 0.000248 -0.000228 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606281573 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0006 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 -0.000239336 -0.000171831 0.000030852 2 1 0.000107982 0.000016654 0.000008701 3 1 0.000088483 0.000114653 0.000009499 4 6 0.000140155 -0.000079145 -0.000099528 5 1 -0.000166429 -0.000060719 0.000012286 6 6 -0.000074678 0.000067788 0.000041949 7 1 0.000013834 -0.000019136 0.000012727 8 6 0.000115346 0.000022137 -0.000021023 9 1 0.000006227 -0.000017994 -0.000000854 10 6 -0.000003620 -0.000019991 0.000041314 11 1 0.000005630 0.000014654 -0.000002400 12 6 -0.000137248 0.000070931 0.000006163 13 1 0.000192776 0.000125794 -0.000094781 14 1 -0.000011007 -0.000008376 0.000022994 15 6 -0.000092537 0.000281275 0.000171486 16 1 -0.000013037 0.000003796 -0.000011425 17 6 0.000010172 -0.000232377 -0.000240729 18 1 -0.000001703 0.000000043 -0.000002879 19 6 -0.000011566 -0.000021362 0.000113035 20 1 0.000002956 0.000014113 0.000010963 21 6 0.000058641 -0.000099113 -0.000012574 22 1 0.000008961 -0.000001795 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281275 RMS 0.000092203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203826 RMS 0.000050463 Search for a local minimum. Step number 37 out of a maximum of 132 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 32 33 34 35 36 37 DE= -1.72D-06 DEPred=-1.59D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D+00 8.6854D-02 Trust test= 1.08D+00 RLast= 2.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00434 0.00704 0.01174 0.01303 Eigenvalues --- 0.01557 0.01830 0.01860 0.01967 0.02127 Eigenvalues --- 0.02241 0.02763 0.02978 0.03820 0.04677 Eigenvalues --- 0.05447 0.05723 0.06074 0.06301 0.07969 Eigenvalues --- 0.08128 0.09230 0.11568 0.13412 0.15883 Eigenvalues --- 0.15949 0.15968 0.16007 0.16026 0.16100 Eigenvalues --- 0.16208 0.18114 0.19214 0.21353 0.22996 Eigenvalues --- 0.25044 0.28728 0.29257 0.30447 0.31400 Eigenvalues --- 0.32069 0.32487 0.33028 0.34413 0.34884 Eigenvalues --- 0.34959 0.34987 0.35042 0.35116 0.35148 Eigenvalues --- 0.35323 0.35752 0.36783 0.38656 0.42861 Eigenvalues --- 0.47711 0.49539 0.50000 0.50000 0.50000 Eigenvalues --- 0.50005 0.51669 0.57265 0.58421 0.68271 Eigenvalues --- 1.49497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-6.84742536D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65448 -0.25678 -0.70144 0.20031 0.10343 Iteration 1 RMS(Cart)= 0.00959842 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.48918 -0.00003 0.00336 0.00168 0.00504 -0.48414 Y4 -2.24414 -0.00002 0.00215 0.00065 0.00279 -2.24135 Z4 -2.30048 0.00000 -0.00048 -0.00022 -0.00070 -2.30117 X8 -0.26216 0.00012 0.00427 0.00216 0.00643 -0.25573 Y8 -3.81913 0.00001 0.00041 0.00028 0.00069 -3.81844 Z8 1.84018 0.00003 -0.00040 -0.00027 -0.00067 1.83950 X15 -6.89862 -0.00014 -0.00173 -0.00055 -0.00228 -6.90090 Y15 -7.32353 0.00020 0.00127 0.00180 0.00310 -7.32043 Z15 -0.17821 0.00007 0.00206 0.00082 0.00287 -0.17534 X17 -8.97721 0.00006 -0.00590 -0.00328 -0.00919 -8.98640 Y17 -6.03309 -0.00019 -0.00383 -0.00273 -0.00658 -6.03966 Z17 0.39268 -0.00009 -0.00118 -0.00033 -0.00150 0.39118 R1 2.05820 0.00004 -0.00001 -0.00001 -0.00002 2.05818 R2 2.05760 -0.00010 -0.00010 0.00009 -0.00001 2.05759 R3 2.84474 0.00005 0.00028 0.00009 0.00037 2.84512 R4 2.84454 -0.00002 -0.00011 -0.00004 -0.00015 2.84439 R5 2.02905 0.00000 -0.00004 -0.00001 -0.00005 2.02900 R6 2.51189 -0.00005 -0.00010 0.00001 -0.00009 2.51180 R7 6.66631 -0.00015 0.01303 0.00618 0.01921 6.68552 R8 2.03042 0.00000 0.00002 0.00001 0.00002 2.03044 R9 2.78948 0.00001 -0.00016 -0.00006 -0.00021 2.78926 R10 2.02913 0.00000 -0.00003 -0.00001 -0.00003 2.02910 R11 2.51131 -0.00004 0.00011 0.00000 0.00011 2.51142 R12 2.03044 -0.00001 0.00001 -0.00001 0.00000 2.03044 R13 2.05720 0.00012 -0.00019 -0.00008 -0.00028 2.05693 R14 2.05857 0.00000 -0.00009 -0.00001 -0.00010 2.05847 R15 2.84442 0.00004 0.00023 -0.00005 0.00018 2.84459 R16 2.84509 -0.00010 -0.00019 -0.00001 -0.00020 2.84489 R17 2.02840 -0.00002 0.00005 -0.00001 0.00005 2.02844 R18 2.03050 0.00000 0.00000 -0.00001 -0.00001 2.03049 R19 2.78997 -0.00009 -0.00001 -0.00005 -0.00006 2.78991 R20 2.02912 -0.00001 0.00002 0.00002 0.00003 2.02915 R21 2.51095 -0.00015 0.00014 -0.00005 0.00009 2.51105 R22 2.03044 -0.00001 0.00001 0.00000 0.00001 2.03046 A1 1.86785 0.00000 -0.00012 -0.00002 -0.00014 1.86771 A2 1.95529 -0.00004 0.00010 -0.00023 -0.00012 1.95517 A3 1.95614 -0.00001 0.00032 -0.00029 0.00004 1.95618 A4 1.95053 0.00002 -0.00027 0.00018 -0.00009 1.95044 A5 1.94744 0.00002 -0.00036 0.00032 -0.00004 1.94740 A6 1.78835 0.00000 0.00034 0.00004 0.00037 1.78872 A7 2.16051 -0.00004 -0.00013 -0.00013 -0.00026 2.16024 A8 1.91332 -0.00003 -0.00038 -0.00006 -0.00043 1.91289 A9 1.61191 0.00007 0.00118 0.00140 0.00257 1.61448 A10 2.20935 0.00007 0.00051 0.00019 0.00069 2.21005 A11 1.60111 -0.00004 0.00186 0.00030 0.00217 1.60329 A12 1.49881 -0.00004 -0.00231 -0.00228 -0.00458 1.49423 A13 2.20578 0.00001 -0.00004 0.00006 0.00002 2.20580 A14 1.90473 0.00003 0.00020 0.00000 0.00021 1.90494 A15 2.17267 -0.00004 -0.00016 -0.00006 -0.00023 2.17244 A16 2.15964 0.00001 0.00011 0.00004 0.00015 2.15979 A17 1.91362 0.00001 -0.00034 -0.00005 -0.00039 1.91324 A18 2.20992 -0.00002 0.00023 0.00001 0.00023 2.21016 A19 1.90473 -0.00001 0.00017 0.00006 0.00024 1.90497 A20 2.17226 0.00000 -0.00023 -0.00006 -0.00029 2.17197 A21 2.20620 0.00001 0.00005 0.00000 0.00005 2.20625 A22 1.86469 -0.00004 0.00042 0.00021 0.00064 1.86532 A23 1.94719 -0.00001 -0.00046 -0.00020 -0.00067 1.94652 A24 1.95705 0.00009 0.00021 -0.00002 0.00017 1.95723 A25 1.95405 0.00002 -0.00008 -0.00001 -0.00010 1.95396 A26 1.95372 -0.00002 -0.00008 -0.00009 -0.00017 1.95354 A27 1.78918 -0.00003 -0.00004 0.00011 0.00007 1.78925 A28 2.44101 0.00001 -0.00044 -0.00019 -0.00067 2.44034 A29 2.15748 0.00001 -0.00012 0.00000 -0.00011 2.15737 A30 1.91280 -0.00002 0.00003 -0.00012 -0.00010 1.91270 A31 2.21282 0.00001 0.00007 0.00013 0.00020 2.21303 A32 2.20610 -0.00004 0.00000 -0.00010 -0.00010 2.20601 A33 1.90469 0.00008 -0.00008 0.00018 0.00010 1.90479 A34 2.17238 -0.00004 0.00008 -0.00008 0.00000 2.17238 A35 2.16058 0.00002 0.00013 0.00011 0.00023 2.16082 A36 1.91285 -0.00003 0.00005 -0.00012 -0.00006 1.91279 A37 2.20975 0.00001 -0.00018 0.00001 -0.00017 2.20958 A38 1.90524 -0.00001 0.00003 -0.00004 -0.00001 1.90523 A39 2.17224 0.00000 0.00013 0.00007 0.00020 2.17244 A40 2.20571 0.00001 -0.00016 -0.00003 -0.00019 2.20552 D1 -1.03334 -0.00006 0.00143 -0.00061 0.00082 -1.03252 D2 2.10597 -0.00003 0.00044 0.00002 0.00046 2.10643 D3 -2.66821 -0.00005 -0.00160 -0.00190 -0.00350 -2.67172 D4 1.06275 -0.00006 0.00115 -0.00066 0.00049 1.06324 D5 -2.08112 -0.00003 0.00016 -0.00003 0.00013 -2.08100 D6 -0.57212 -0.00005 -0.00188 -0.00196 -0.00384 -0.57596 D7 -3.13319 -0.00003 0.00080 -0.00018 0.00062 -3.13258 D8 0.00612 0.00000 -0.00020 0.00045 0.00026 0.00637 D9 1.51512 -0.00002 -0.00223 -0.00147 -0.00371 1.51141 D10 1.03848 0.00003 -0.00054 0.00030 -0.00024 1.03823 D11 -2.10560 0.00004 -0.00056 -0.00005 -0.00061 -2.10621 D12 -1.05605 0.00002 -0.00035 0.00030 -0.00006 -1.05610 D13 2.08306 0.00003 -0.00037 -0.00005 -0.00042 2.08264 D14 3.13774 -0.00002 -0.00006 -0.00009 -0.00015 3.13759 D15 -0.00634 -0.00001 -0.00007 -0.00044 -0.00051 -0.00685 D16 -3.14097 0.00001 0.00070 -0.00032 0.00037 -3.14060 D17 -0.00386 0.00000 0.00038 -0.00031 0.00006 -0.00379 D18 -0.00174 0.00004 -0.00033 0.00033 0.00000 -0.00174 D19 3.13537 0.00004 -0.00065 0.00034 -0.00031 3.13506 D20 1.55338 -0.00005 0.00024 -0.00100 -0.00076 1.55262 D21 -1.59269 -0.00005 -0.00008 -0.00099 -0.00107 -1.59376 D22 0.09652 0.00000 -0.00381 -0.00434 -0.00815 0.08837 D23 -2.06637 0.00005 -0.00389 -0.00432 -0.00821 -2.07458 D24 2.00792 -0.00003 -0.00431 -0.00453 -0.00883 1.99909 D25 -0.00035 -0.00001 -0.00043 0.00002 -0.00041 -0.00076 D26 -3.13968 0.00001 -0.00018 -0.00009 -0.00028 -3.13996 D27 3.13687 -0.00001 -0.00074 0.00003 -0.00071 3.13616 D28 -0.00246 0.00001 -0.00050 -0.00009 -0.00058 -0.00304 D29 0.00440 0.00001 0.00029 0.00028 0.00057 0.00497 D30 -3.13951 -0.00001 0.00004 0.00040 0.00044 -3.13907 D31 -3.13977 0.00002 0.00027 -0.00008 0.00019 -3.13958 D32 -0.00049 0.00000 0.00002 0.00004 0.00006 -0.00044 D33 -2.49789 0.00008 0.00791 0.00631 0.01422 -2.48367 D34 -0.35698 0.00007 0.00781 0.00631 0.01412 -0.34286 D35 1.63871 0.00008 0.00760 0.00630 0.01390 1.65260 D36 -1.03613 0.00006 0.00123 -0.00041 0.00081 -1.03532 D37 2.09313 0.00009 0.00000 -0.00007 -0.00009 2.09304 D38 1.05274 0.00001 0.00139 -0.00029 0.00110 1.05384 D39 -2.10119 0.00004 0.00016 0.00005 0.00020 -2.10099 D40 -3.13358 -0.00002 0.00123 -0.00035 0.00088 -3.13270 D41 -0.00432 0.00000 0.00000 -0.00001 -0.00001 -0.00434 D42 1.05458 -0.00002 0.00038 0.00048 0.00087 1.05545 D43 -2.08777 -0.00003 -0.00009 0.00059 0.00051 -2.08726 D44 -1.04091 -0.00001 -0.00025 0.00030 0.00005 -1.04086 D45 2.09993 -0.00002 -0.00072 0.00040 -0.00031 2.09962 D46 -3.13801 0.00000 -0.00009 0.00030 0.00021 -3.13780 D47 0.00283 -0.00001 -0.00056 0.00040 -0.00015 0.00268 D48 -3.14042 -0.00001 0.00046 -0.00034 0.00012 -3.14030 D49 0.00420 0.00000 0.00050 -0.00035 0.00016 0.00436 D50 -0.01166 0.00002 -0.00083 0.00002 -0.00081 -0.01247 D51 3.13297 0.00003 -0.00078 0.00000 -0.00078 3.13219 D52 -0.00237 -0.00001 -0.00089 0.00063 -0.00027 -0.00263 D53 3.13868 0.00000 -0.00040 -0.00010 -0.00050 3.13818 D54 -3.14100 0.00000 -0.00084 0.00061 -0.00023 -3.14123 D55 0.00005 0.00001 -0.00036 -0.00011 -0.00047 -0.00042 D56 -0.00054 0.00001 0.00087 -0.00062 0.00025 -0.00028 D57 -3.14157 0.00001 0.00038 0.00012 0.00049 -3.14107 D58 3.14028 0.00000 0.00039 -0.00051 -0.00012 3.14016 D59 -0.00075 0.00000 -0.00011 0.00023 0.00012 -0.00063 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.050444 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-1.436248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830109 -0.964521 0.156418 2 1 0 -0.626885 0.039305 0.526911 3 1 0 -1.910942 -1.095706 0.168256 4 6 0 -0.256196 -1.186072 -1.217729 5 1 0 -0.520010 -0.598272 -2.076638 6 6 0 0.605562 -2.197468 -1.183283 7 1 0 1.169733 -2.582624 -2.012642 8 6 0 -0.135328 -2.020632 0.973423 9 1 0 -0.297197 -2.163576 2.025237 10 6 0 0.681018 -2.722431 0.194156 11 1 0 1.305543 -3.541950 0.498833 12 6 0 -3.578867 -4.086608 -1.581175 13 1 0 -2.683267 -3.636545 -2.005591 14 1 0 -3.554620 -5.144275 -1.840629 15 6 0 -3.651800 -3.873803 -0.092785 16 1 0 -2.902376 -4.218409 0.594100 17 6 0 -4.755399 -3.196053 0.207002 18 1 0 -5.073063 -2.897192 1.188990 19 6 0 -4.835962 -3.416829 -2.068503 20 1 0 -5.126841 -3.371276 -3.101130 21 6 0 -5.500593 -2.910758 -1.035140 22 1 0 -6.432315 -2.377208 -1.076444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089143 0.000000 3 H 1.088829 1.750910 0.000000 4 C 1.505570 2.163962 2.160395 0.000000 5 H 2.284040 2.682610 2.687319 1.073700 0.000000 6 C 2.318644 3.073573 3.061589 1.329186 2.149982 7 H 3.364884 4.068375 4.056821 2.148375 2.607101 8 C 1.505187 2.164334 2.157912 2.347817 3.387323 9 H 2.283465 2.684466 2.681957 3.387332 4.396043 10 C 2.318443 3.073845 3.060255 2.287398 3.333321 11 H 3.364728 4.069453 4.054523 3.306928 4.316356 12 C 4.508029 5.493759 3.845514 4.425534 4.665895 13 H 3.904893 4.914687 3.431903 3.537827 3.730393 14 H 5.374151 6.406745 4.809179 5.189892 5.470896 15 C 4.060537 4.984631 3.288853 4.474319 4.947008 16 H 3.882479 4.828095 3.303870 4.413622 5.090570 17 C 4.515551 5.254952 3.536085 5.129592 5.468273 18 H 4.775362 5.369345 3.779717 5.649995 6.056373 19 C 5.197206 6.033023 4.352752 5.164722 5.154782 20 H 5.904743 6.711508 5.119483 5.660874 5.473758 21 C 5.198180 5.907276 4.198592 5.523730 5.589143 22 H 5.907652 6.489477 4.861517 6.291520 6.254627 6 7 8 9 10 6 C 0.000000 7 H 1.074462 0.000000 8 C 2.287262 3.306902 0.000000 9 H 3.333275 4.316474 1.073754 0.000000 10 C 1.476014 2.264585 1.328984 2.149902 0.000000 11 H 2.264314 2.691887 2.148430 2.607412 1.074462 12 C 4.608320 4.999733 4.759432 5.241528 4.812422 13 H 3.682869 3.994547 4.240011 4.910248 4.122245 14 H 5.140319 5.376909 5.419188 5.868585 5.286427 15 C 4.703660 5.347913 4.115412 4.320214 4.492360 16 H 4.421416 5.104211 3.553965 3.613509 3.903667 17 C 5.627608 6.356910 4.828466 4.924180 5.457025 18 H 6.193874 7.022955 5.019568 4.903713 5.842062 19 C 5.646294 6.063612 5.770498 6.239370 6.003240 20 H 6.157629 6.438448 6.583420 7.145882 6.709034 21 C 6.149460 6.749551 5.797649 6.082723 6.305470 22 H 7.040983 7.662232 6.631829 6.877917 7.234163 11 12 13 14 15 11 H 0.000000 12 C 5.336717 0.000000 13 H 4.710805 1.088478 0.000000 14 H 5.626874 1.089295 1.749205 0.000000 15 C 5.003537 1.505295 2.157122 2.162985 0.000000 16 H 4.263010 2.281849 2.673007 2.685248 1.073406 17 C 6.077814 2.318383 3.063223 3.070869 1.329342 18 H 6.448150 3.364691 4.057476 4.066158 2.148652 19 C 6.657699 1.505451 2.164793 2.162830 2.348304 20 H 7.373223 2.284335 2.691027 2.684077 3.387982 21 C 7.005353 2.318148 3.066899 3.069890 2.287691 22 H 7.982015 3.364368 4.062586 4.064698 3.307363 16 17 18 19 20 16 H 0.000000 17 C 2.151453 0.000000 18 H 2.609864 1.074489 0.000000 19 C 3.386848 2.287610 3.307189 0.000000 20 H 4.395521 3.333528 4.316569 1.073780 0.000000 21 C 3.333933 1.476356 2.264889 1.328789 2.149437 22 H 4.317547 2.264904 2.692609 2.147868 2.606105 21 22 21 C 0.000000 22 H 1.074471 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.926068 0.654125 1.089437 2 1 0 -2.471194 1.116165 1.911379 3 1 0 -0.870925 0.874516 1.243224 4 6 0 -2.180152 -0.827486 1.005705 5 1 0 -1.964759 -1.515896 1.801023 6 6 0 -2.701955 -1.124077 -0.180250 7 1 0 -2.986993 -2.101055 -0.524833 8 6 0 -2.403835 1.142546 -0.251746 9 1 0 -2.379365 2.172331 -0.554881 10 6 0 -2.841979 0.114422 -0.970904 11 1 0 -3.239996 0.157147 -1.968013 12 6 0 1.858880 -0.901766 -0.801517 13 1 0 0.951657 -1.435140 -0.523591 14 1 0 2.187435 -1.312384 -1.755460 15 6 0 1.624902 0.583229 -0.878698 16 1 0 0.908455 1.038463 -1.535711 17 6 0 2.418274 1.205074 -0.012084 18 1 0 2.471577 2.264901 0.156592 19 6 0 2.926408 -1.009399 0.254504 20 1 0 3.354045 -1.939323 0.579114 21 6 0 3.237790 0.203637 0.698651 22 1 0 3.966468 0.438453 1.452559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5315048 0.5697830 0.5497217 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.9892918466 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003590 0.000307 -0.000350 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606284326 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0006 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 -0.000270151 -0.000048511 -0.000034137 2 1 0.000105349 0.000028812 0.000010505 3 1 0.000061132 0.000103243 0.000003857 4 6 0.000061375 -0.000064874 0.000161747 5 1 -0.000150511 -0.000089610 -0.000023017 6 6 -0.000019261 0.000041325 -0.000079478 7 1 -0.000001607 -0.000024320 0.000009703 8 6 0.000144837 -0.000048587 -0.000187743 9 1 0.000004212 -0.000025187 0.000002413 10 6 0.000023792 -0.000043044 0.000152429 11 1 0.000015075 0.000019268 0.000015831 12 6 -0.000155958 0.000073225 0.000151350 13 1 0.000273675 0.000118631 -0.000193904 14 1 0.000039183 -0.000030929 -0.000009634 15 6 0.000013463 0.000251941 0.000072731 16 1 -0.000045317 -0.000011961 -0.000016839 17 6 -0.000101148 -0.000178526 -0.000156676 18 1 -0.000007553 0.000014683 -0.000001020 19 6 -0.000105114 0.000029316 0.000164730 20 1 0.000023469 0.000002103 0.000018751 21 6 0.000069424 -0.000129362 -0.000087035 22 1 0.000021634 0.000012364 0.000025436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273675 RMS 0.000099512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200613 RMS 0.000049335 Search for a local minimum. Step number 38 out of a maximum of 132 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 32 33 34 35 36 37 38 DE= -2.75D-06 DEPred=-1.44D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D+00 1.1593D-01 Trust test= 1.92D+00 RLast= 3.86D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.00409 0.00717 0.01047 0.01304 Eigenvalues --- 0.01560 0.01666 0.01837 0.01913 0.02120 Eigenvalues --- 0.02224 0.02356 0.03013 0.03810 0.04978 Eigenvalues --- 0.05513 0.05630 0.06074 0.06242 0.07966 Eigenvalues --- 0.08137 0.08999 0.11563 0.12635 0.15899 Eigenvalues --- 0.15968 0.15988 0.16008 0.16026 0.16104 Eigenvalues --- 0.16300 0.18061 0.21043 0.21406 0.23804 Eigenvalues --- 0.25047 0.28641 0.29239 0.30448 0.31556 Eigenvalues --- 0.32047 0.32424 0.32792 0.34672 0.34876 Eigenvalues --- 0.34958 0.35003 0.35042 0.35121 0.35161 Eigenvalues --- 0.35355 0.35767 0.38307 0.39821 0.43070 Eigenvalues --- 0.47932 0.49550 0.50000 0.50000 0.50000 Eigenvalues --- 0.50003 0.51515 0.58072 0.61833 0.68991 Eigenvalues --- 1.51401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-7.98643676D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31200 -0.71144 -0.67430 -0.31391 0.38765 Iteration 1 RMS(Cart)= 0.01943287 RMS(Int)= 0.00009772 Iteration 2 RMS(Cart)= 0.00016447 RMS(Int)= 0.00002776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.48414 -0.00003 0.00845 0.00089 0.00938 -0.47476 Y4 -2.24135 -0.00003 0.00497 -0.00017 0.00477 -2.23658 Z4 -2.30117 0.00005 -0.00106 -0.00005 -0.00112 -2.30229 X8 -0.25573 0.00011 0.01078 0.00158 0.01237 -0.24336 Y8 -3.81844 0.00002 0.00110 0.00026 0.00138 -3.81706 Z8 1.83950 -0.00003 -0.00123 -0.00018 -0.00140 1.83810 X15 -6.90090 -0.00004 -0.00403 0.00043 -0.00361 -6.90451 Y15 -7.32043 0.00015 0.00443 0.00257 0.00710 -7.31333 Z15 -0.17534 0.00006 0.00506 0.00021 0.00522 -0.17012 X17 -8.98640 -0.00004 -0.01520 -0.00290 -0.01815 -9.00455 Y17 -6.03966 -0.00013 -0.01050 -0.00266 -0.01325 -6.05292 Z17 0.39118 -0.00008 -0.00278 0.00003 -0.00270 0.38848 R1 2.05818 0.00005 0.00003 0.00003 0.00006 2.05825 R2 2.05759 -0.00007 -0.00016 0.00007 -0.00009 2.05750 R3 2.84512 -0.00003 0.00062 -0.00008 0.00053 2.84565 R4 2.84439 0.00005 -0.00026 0.00018 -0.00007 2.84432 R5 2.02900 0.00001 -0.00011 0.00002 -0.00008 2.02891 R6 2.51180 0.00003 -0.00019 0.00003 -0.00016 2.51164 R7 6.68552 -0.00016 0.03202 0.00399 0.03598 6.72151 R8 2.03044 0.00000 0.00006 -0.00001 0.00005 2.03049 R9 2.78926 0.00006 -0.00034 0.00011 -0.00024 2.78903 R10 2.02910 0.00001 -0.00004 0.00000 -0.00004 2.02906 R11 2.51142 -0.00008 0.00017 -0.00004 0.00013 2.51154 R12 2.03044 0.00000 -0.00001 0.00001 0.00000 2.03044 R13 2.05693 0.00020 0.00003 0.00019 0.00019 2.05712 R14 2.05847 0.00003 -0.00018 0.00008 -0.00010 2.05836 R15 2.84459 0.00000 0.00042 -0.00015 0.00028 2.84487 R16 2.84489 -0.00002 -0.00036 0.00010 -0.00026 2.84463 R17 2.02844 -0.00004 0.00006 -0.00006 0.00000 2.02844 R18 2.03049 0.00001 0.00000 0.00001 0.00002 2.03051 R19 2.78991 -0.00009 -0.00014 -0.00003 -0.00017 2.78973 R20 2.02915 -0.00002 0.00004 -0.00002 0.00002 2.02917 R21 2.51105 -0.00017 0.00008 -0.00001 0.00006 2.51111 R22 2.03046 -0.00001 0.00001 -0.00001 0.00000 2.03046 A1 1.86771 -0.00001 -0.00023 0.00004 -0.00019 1.86752 A2 1.95517 -0.00001 -0.00027 -0.00007 -0.00033 1.95484 A3 1.95618 0.00001 -0.00001 -0.00010 -0.00009 1.95609 A4 1.95044 0.00003 -0.00012 0.00009 -0.00003 1.95040 A5 1.94740 0.00004 0.00005 0.00022 0.00026 1.94766 A6 1.78872 -0.00006 0.00059 -0.00018 0.00041 1.78913 A7 2.16024 -0.00004 -0.00046 0.00001 -0.00046 2.15979 A8 1.91289 0.00003 -0.00068 0.00016 -0.00052 1.91237 A9 1.61448 0.00006 0.00407 0.00240 0.00644 1.62093 A10 2.21005 0.00001 0.00114 -0.00016 0.00098 2.21102 A11 1.60329 -0.00006 0.00305 0.00019 0.00327 1.60655 A12 1.49423 -0.00002 -0.00674 -0.00281 -0.00955 1.48468 A13 2.20580 0.00002 0.00003 0.00003 0.00006 2.20586 A14 1.90494 0.00000 0.00033 -0.00004 0.00030 1.90523 A15 2.17244 -0.00002 -0.00037 0.00001 -0.00036 2.17208 A16 2.15979 -0.00002 0.00026 -0.00004 0.00022 2.16001 A17 1.91324 0.00008 -0.00062 0.00016 -0.00045 1.91278 A18 2.21016 -0.00006 0.00035 -0.00012 0.00023 2.21039 A19 1.90497 -0.00005 0.00037 -0.00011 0.00027 1.90523 A20 2.17197 0.00004 -0.00046 0.00011 -0.00035 2.17162 A21 2.20625 0.00001 0.00009 -0.00001 0.00008 2.20633 A22 1.86532 -0.00008 0.00098 -0.00042 0.00061 1.86593 A23 1.94652 0.00003 -0.00083 0.00026 -0.00061 1.94591 A24 1.95723 0.00010 0.00019 0.00020 0.00033 1.95756 A25 1.95396 0.00003 -0.00014 -0.00003 -0.00017 1.95379 A26 1.95354 0.00000 -0.00027 0.00004 -0.00024 1.95331 A27 1.78925 -0.00007 -0.00001 -0.00001 0.00002 1.78927 A28 2.44034 -0.00006 -0.00122 -0.00098 -0.00240 2.43794 A29 2.15737 0.00000 -0.00018 -0.00003 -0.00018 2.15719 A30 1.91270 0.00001 -0.00013 0.00007 -0.00012 1.91258 A31 2.21303 -0.00001 0.00028 -0.00003 0.00028 2.21330 A32 2.20601 0.00000 -0.00009 0.00004 -0.00005 2.20595 A33 1.90479 0.00003 0.00009 -0.00007 0.00003 1.90482 A34 2.17238 -0.00003 0.00000 0.00002 0.00002 2.17240 A35 2.16082 -0.00003 0.00030 -0.00004 0.00025 2.16107 A36 1.91279 0.00003 0.00005 -0.00004 0.00002 1.91281 A37 2.20958 0.00000 -0.00035 0.00008 -0.00027 2.20931 A38 1.90523 0.00000 -0.00001 0.00005 0.00005 1.90528 A39 2.17244 -0.00003 0.00029 -0.00008 0.00020 2.17264 A40 2.20552 0.00002 -0.00028 0.00003 -0.00025 2.20527 D1 -1.03252 -0.00007 0.00053 -0.00047 0.00006 -1.03246 D2 2.10643 -0.00003 -0.00012 -0.00019 -0.00030 2.10613 D3 -2.67172 -0.00004 -0.00585 -0.00232 -0.00817 -2.67989 D4 1.06324 -0.00006 -0.00003 -0.00041 -0.00044 1.06280 D5 -2.08100 -0.00003 -0.00068 -0.00013 -0.00080 -2.08180 D6 -0.57596 -0.00003 -0.00641 -0.00226 -0.00867 -0.58463 D7 -3.13258 -0.00004 0.00032 -0.00021 0.00009 -3.13248 D8 0.00637 0.00000 -0.00033 0.00006 -0.00027 0.00610 D9 1.51141 -0.00001 -0.00606 -0.00207 -0.00814 1.50327 D10 1.03823 0.00003 -0.00017 0.00017 0.00000 1.03823 D11 -2.10621 0.00005 0.00002 0.00040 0.00042 -2.10579 D12 -1.05610 0.00001 0.00009 0.00003 0.00013 -1.05598 D13 2.08264 0.00003 0.00028 0.00027 0.00054 2.08318 D14 3.13759 -0.00001 -0.00013 -0.00007 -0.00020 3.13739 D15 -0.00685 0.00001 0.00005 0.00017 0.00022 -0.00663 D16 -3.14060 0.00000 0.00092 -0.00024 0.00067 -3.13993 D17 -0.00379 0.00000 0.00048 -0.00025 0.00023 -0.00357 D18 -0.00174 0.00004 0.00024 0.00005 0.00029 -0.00145 D19 3.13506 0.00003 -0.00020 0.00004 -0.00015 3.13491 D20 1.55262 -0.00005 -0.00107 -0.00179 -0.00284 1.54978 D21 -1.59376 -0.00006 -0.00151 -0.00180 -0.00329 -1.59705 D22 0.08837 -0.00002 -0.01342 -0.00419 -0.01756 0.07081 D23 -2.07458 0.00002 -0.01345 -0.00438 -0.01783 -2.09241 D24 1.99909 0.00001 -0.01449 -0.00425 -0.01874 1.98035 D25 -0.00076 0.00001 -0.00045 0.00036 -0.00008 -0.00084 D26 -3.13996 0.00002 -0.00028 0.00033 0.00005 -3.13991 D27 3.13616 0.00000 -0.00088 0.00036 -0.00051 3.13564 D28 -0.00304 0.00001 -0.00071 0.00033 -0.00038 -0.00342 D29 0.00497 -0.00001 0.00022 -0.00031 -0.00010 0.00487 D30 -3.13907 -0.00002 0.00005 -0.00029 -0.00024 -3.13931 D31 -3.13958 0.00001 0.00041 -0.00007 0.00033 -3.13924 D32 -0.00044 0.00000 0.00024 -0.00004 0.00020 -0.00024 D33 -2.48367 0.00007 0.02354 0.00585 0.02937 -2.45429 D34 -0.34286 0.00007 0.02351 0.00569 0.02919 -0.31367 D35 1.65260 0.00006 0.02309 0.00597 0.02904 1.68164 D36 -1.03532 0.00006 0.00115 0.00024 0.00135 -1.03397 D37 2.09304 0.00009 -0.00081 0.00078 -0.00010 2.09294 D38 1.05384 -0.00001 0.00173 -0.00014 0.00159 1.05542 D39 -2.10099 0.00003 -0.00022 0.00041 0.00015 -2.10084 D40 -3.13270 -0.00003 0.00134 -0.00012 0.00124 -3.13146 D41 -0.00434 0.00000 -0.00062 0.00043 -0.00021 -0.00454 D42 1.05545 -0.00004 0.00136 -0.00077 0.00062 1.05607 D43 -2.08726 -0.00004 0.00131 -0.00116 0.00020 -2.08706 D44 -1.04086 0.00000 0.00016 -0.00039 -0.00023 -1.04109 D45 2.09962 -0.00001 0.00011 -0.00078 -0.00065 2.09897 D46 -3.13780 0.00000 0.00046 -0.00037 0.00008 -3.13772 D47 0.00268 0.00000 0.00041 -0.00076 -0.00034 0.00233 D48 -3.14030 0.00000 0.00064 -0.00013 0.00052 -3.13978 D49 0.00436 0.00000 0.00060 0.00001 0.00063 0.00499 D50 -0.01247 0.00003 -0.00140 0.00044 -0.00098 -0.01345 D51 3.13219 0.00004 -0.00144 0.00058 -0.00088 3.13132 D52 -0.00263 0.00000 -0.00033 -0.00052 -0.00087 -0.00351 D53 3.13818 0.00001 -0.00078 0.00027 -0.00051 3.13767 D54 -3.14123 0.00000 -0.00037 -0.00039 -0.00077 3.14119 D55 -0.00042 0.00001 -0.00081 0.00041 -0.00040 -0.00082 D56 -0.00028 0.00000 -0.00009 0.00080 0.00072 0.00044 D57 -3.14107 -0.00001 0.00037 -0.00001 0.00035 -3.14072 D58 3.14016 0.00000 -0.00013 0.00040 0.00029 3.14044 D59 -0.00063 -0.00001 0.00032 -0.00042 -0.00009 -0.00072 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.100752 0.001800 NO RMS Displacement 0.019450 0.001200 NO Predicted change in Energy=-2.968603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815835 -0.956211 0.159045 2 1 0 -0.599609 0.045307 0.528524 3 1 0 -1.897972 -1.075107 0.176177 4 6 0 -0.251232 -1.183548 -1.218320 5 1 0 -0.513207 -0.592306 -2.075371 6 6 0 0.599709 -2.204080 -1.187807 7 1 0 1.156211 -2.595074 -2.019644 8 6 0 -0.128780 -2.019900 0.972681 9 1 0 -0.286860 -2.161184 2.025274 10 6 0 0.676149 -2.730097 0.189042 11 1 0 1.293495 -3.556317 0.490230 12 6 0 -3.583637 -4.100385 -1.576088 13 1 0 -2.695413 -3.643640 -2.009037 14 1 0 -3.546682 -5.160780 -1.822335 15 6 0 -3.653708 -3.870046 -0.090022 16 1 0 -2.896516 -4.195231 0.597812 17 6 0 -4.765002 -3.203066 0.205573 18 1 0 -5.082661 -2.895773 1.184965 19 6 0 -4.851260 -3.453503 -2.066638 20 1 0 -5.146906 -3.424591 -3.098521 21 6 0 -5.518869 -2.943814 -1.036936 22 1 0 -6.457960 -2.423602 -1.081388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089177 0.000000 3 H 1.088783 1.750777 0.000000 4 C 1.505853 2.164005 2.160586 0.000000 5 H 2.283993 2.682216 2.687031 1.073655 0.000000 6 C 2.318395 3.073093 3.061608 1.329104 2.150388 7 H 3.364748 4.067884 4.057088 2.148353 2.607900 8 C 1.505152 2.164263 2.158030 2.348395 3.387687 9 H 2.283546 2.684524 2.682238 3.387911 4.396350 10 C 2.318100 3.073381 3.060270 2.287469 3.333509 11 H 3.364448 4.069030 4.054688 3.306865 4.316462 12 C 4.534010 5.524543 3.881263 4.443069 4.688650 13 H 3.931370 4.943677 3.465319 3.556868 3.751941 14 H 5.390899 6.427684 4.837874 5.200307 5.489713 15 C 4.075045 5.004009 3.311368 4.479640 4.954587 16 H 3.874662 4.823147 3.303036 4.400693 5.080073 17 C 4.543835 5.292138 3.570565 5.145876 5.486031 18 H 4.797939 5.401724 3.804566 5.661290 6.067591 19 C 5.241639 6.087123 4.405553 5.199288 5.196655 20 H 5.955066 6.773002 5.176803 5.703074 5.526286 21 C 5.243993 5.965285 4.251424 5.556927 5.627129 22 H 5.960326 6.558019 4.918679 6.330874 6.299344 6 7 8 9 10 6 C 0.000000 7 H 1.074488 0.000000 8 C 2.287428 3.306968 0.000000 9 H 3.333427 4.316489 1.073733 0.000000 10 C 1.475890 2.264285 1.329052 2.150069 0.000000 11 H 2.263999 2.691152 2.148535 2.607735 1.074463 12 C 4.609460 4.992882 4.770815 5.253479 4.810317 13 H 3.688439 3.991819 4.256146 4.926913 4.127171 14 H 5.131984 5.360875 5.418422 5.867547 5.271258 15 C 4.698099 5.337071 4.120376 4.327858 4.486092 16 H 4.401899 5.082931 3.540192 3.603512 3.882995 17 C 5.632017 6.354685 4.845915 4.944753 5.461693 18 H 6.196598 7.020219 5.035192 4.923967 5.846641 19 C 5.660960 6.068676 5.796075 6.264788 6.013622 20 H 6.177707 6.448361 6.612823 7.174226 6.722973 21 C 6.164979 6.756037 5.826254 6.112573 6.318777 22 H 7.061885 7.673678 6.666386 6.913949 7.252823 11 12 13 14 15 11 H 0.000000 12 C 5.324669 0.000000 13 H 4.708009 1.088579 0.000000 14 H 5.599069 1.089239 1.749637 0.000000 15 C 4.990986 1.505443 2.156898 2.162952 0.000000 16 H 4.239809 2.281879 2.672145 2.685538 1.073407 17 C 6.075460 2.318430 3.062973 3.070727 1.329365 18 H 6.447818 3.364755 4.057082 4.066122 2.148652 19 C 6.656287 1.505311 2.164982 2.162499 2.348328 20 H 7.373958 2.284362 2.691612 2.683975 3.388087 21 C 7.008260 2.318074 3.067025 3.069417 2.287657 22 H 7.989874 3.364233 4.062731 4.064073 3.307391 16 17 18 19 20 16 H 0.000000 17 C 2.151623 0.000000 18 H 2.610090 1.074498 0.000000 19 C 3.386809 2.287597 3.307194 0.000000 20 H 4.395568 3.333461 4.316484 1.073791 0.000000 21 C 3.333944 1.476264 2.264824 1.328823 2.149334 22 H 4.317669 2.264937 2.692722 2.147766 2.605699 21 22 21 C 0.000000 22 H 1.074471 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.952382 0.674822 1.080765 2 1 0 -2.512209 1.147443 1.886699 3 1 0 -0.901171 0.905742 1.245326 4 6 0 -2.194728 -0.810192 1.020796 5 1 0 -1.985272 -1.481930 1.831741 6 6 0 -2.698330 -1.131519 -0.166491 7 1 0 -2.972409 -2.116411 -0.497237 8 6 0 -2.415029 1.135685 -0.275349 9 1 0 -2.393859 2.159973 -0.596736 10 6 0 -2.836157 0.091329 -0.981289 11 1 0 -3.221018 0.112792 -1.984230 12 6 0 1.864370 -0.911145 -0.783197 13 1 0 0.962566 -1.445201 -0.489027 14 1 0 2.183449 -1.329483 -1.736939 15 6 0 1.622761 0.572120 -0.872130 16 1 0 0.895515 1.017435 -1.524058 17 6 0 2.423708 1.205835 -0.021189 18 1 0 2.473975 2.267465 0.136804 19 6 0 2.945047 -1.003666 0.260613 20 1 0 3.380984 -1.928329 0.589219 21 6 0 3.256687 0.215100 0.688703 22 1 0 3.993773 0.460285 1.431048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5345118 0.5661802 0.5462486 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.5707820732 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007440 0.000610 -0.000738 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606288746 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0006 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 -0.000288942 0.000062746 -0.000131165 2 1 0.000094076 0.000011207 0.000012157 3 1 -0.000002433 0.000073853 -0.000003690 4 6 -0.000058503 -0.000026924 0.000515590 5 1 -0.000117083 -0.000122549 -0.000076763 6 6 0.000091752 -0.000000601 -0.000234714 7 1 -0.000030160 -0.000025606 0.000007119 8 6 0.000219530 -0.000068311 -0.000369685 9 1 -0.000001634 -0.000028999 0.000007610 10 6 0.000019228 -0.000078964 0.000266274 11 1 0.000013108 0.000017135 0.000035704 12 6 -0.000070128 0.000130033 0.000294917 13 1 0.000212281 0.000048092 -0.000216852 14 1 0.000095544 -0.000053071 -0.000051754 15 6 0.000017468 0.000365427 -0.000019688 16 1 -0.000070406 -0.000035300 -0.000008611 17 6 -0.000065117 -0.000267454 -0.000091714 18 1 -0.000010666 0.000014154 -0.000007925 19 6 -0.000214069 0.000068261 0.000175102 20 1 0.000040029 -0.000021423 0.000019320 21 6 0.000103450 -0.000082575 -0.000168721 22 1 0.000022674 0.000020868 0.000047488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515590 RMS 0.000142185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203829 RMS 0.000063644 Search for a local minimum. Step number 39 out of a maximum of 132 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 32 33 34 35 36 37 38 39 DE= -4.42D-06 DEPred=-2.97D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 5.0454D+00 2.3427D-01 Trust test= 1.49D+00 RLast= 7.81D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00385 0.00659 0.00921 0.01302 Eigenvalues --- 0.01433 0.01619 0.01836 0.01908 0.02124 Eigenvalues --- 0.02195 0.02321 0.02928 0.03828 0.05071 Eigenvalues --- 0.05448 0.05674 0.06107 0.06217 0.08058 Eigenvalues --- 0.08130 0.08940 0.11561 0.12567 0.15899 Eigenvalues --- 0.15967 0.15998 0.16008 0.16027 0.16108 Eigenvalues --- 0.16307 0.18019 0.21036 0.22002 0.24483 Eigenvalues --- 0.25387 0.28257 0.29247 0.30499 0.31673 Eigenvalues --- 0.32032 0.32340 0.32761 0.34738 0.34876 Eigenvalues --- 0.34958 0.35002 0.35049 0.35121 0.35161 Eigenvalues --- 0.35356 0.35753 0.37859 0.40649 0.43495 Eigenvalues --- 0.47860 0.49557 0.50000 0.50000 0.50000 Eigenvalues --- 0.50003 0.51460 0.58032 0.61543 0.69507 Eigenvalues --- 1.49768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-9.73154111D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93192 -0.95199 -0.59284 0.53740 0.07551 Iteration 1 RMS(Cart)= 0.01512115 RMS(Int)= 0.00006473 Iteration 2 RMS(Cart)= 0.00010728 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.47476 -0.00004 0.00571 -0.00153 0.00421 -0.47055 Y4 -2.23658 -0.00007 0.00255 -0.00215 0.00038 -2.23620 Z4 -2.30229 0.00012 -0.00068 -0.00009 -0.00077 -2.30306 X8 -0.24336 0.00008 0.00777 -0.00097 0.00681 -0.23655 Y8 -3.81706 0.00003 0.00091 0.00005 0.00098 -3.81608 Z8 1.83810 -0.00010 -0.00088 0.00052 -0.00036 1.83774 X15 -6.90451 -0.00005 -0.00197 0.00218 0.00020 -6.90431 Y15 -7.31333 0.00018 0.00553 0.00329 0.00887 -7.30446 Z15 -0.17012 0.00008 0.00307 -0.00154 0.00152 -0.16860 X17 -9.00455 0.00001 -0.01151 0.00032 -0.01121 -9.01576 Y17 -6.05292 -0.00015 -0.00899 -0.00119 -0.01023 -6.06315 Z17 0.38848 -0.00009 -0.00151 0.00111 -0.00039 0.38809 R1 2.05825 0.00003 0.00012 -0.00002 0.00010 2.05835 R2 2.05750 -0.00001 -0.00012 -0.00002 -0.00015 2.05735 R3 2.84565 -0.00014 0.00033 -0.00010 0.00023 2.84588 R4 2.84432 0.00012 -0.00008 0.00004 -0.00004 2.84429 R5 2.02891 0.00002 -0.00004 0.00001 -0.00003 2.02889 R6 2.51164 0.00013 -0.00008 0.00003 -0.00004 2.51160 R7 6.72151 -0.00017 0.02131 -0.00456 0.01673 6.73823 R8 2.03049 -0.00001 0.00003 -0.00002 0.00001 2.03050 R9 2.78903 0.00012 -0.00015 0.00012 -0.00002 2.78901 R10 2.02906 0.00001 -0.00001 0.00001 -0.00001 2.02906 R11 2.51154 -0.00012 0.00001 0.00000 0.00002 2.51156 R12 2.03044 0.00000 -0.00001 -0.00001 -0.00001 2.03043 R13 2.05712 0.00013 0.00033 -0.00011 0.00020 2.05731 R14 2.05836 0.00007 -0.00006 0.00004 -0.00002 2.05835 R15 2.84487 -0.00005 0.00017 -0.00014 0.00002 2.84489 R16 2.84463 0.00005 -0.00022 0.00004 -0.00018 2.84444 R17 2.02844 -0.00004 -0.00003 0.00001 -0.00002 2.02842 R18 2.03051 0.00000 0.00003 -0.00003 0.00000 2.03050 R19 2.78973 -0.00006 -0.00023 0.00004 -0.00018 2.78955 R20 2.02917 -0.00003 0.00001 -0.00002 -0.00001 2.02916 R21 2.51111 -0.00020 0.00001 -0.00010 -0.00008 2.51103 R22 2.03046 -0.00001 -0.00001 0.00000 0.00000 2.03045 A1 1.86752 -0.00001 -0.00006 0.00006 0.00000 1.86752 A2 1.95484 0.00001 -0.00072 0.00003 -0.00069 1.95415 A3 1.95609 0.00002 -0.00067 -0.00010 -0.00076 1.95533 A4 1.95040 0.00004 0.00040 0.00002 0.00042 1.95082 A5 1.94766 0.00006 0.00089 0.00006 0.00094 1.94860 A6 1.78913 -0.00012 0.00017 -0.00008 0.00009 1.78922 A7 2.15979 -0.00002 -0.00045 0.00006 -0.00039 2.15940 A8 1.91237 0.00010 -0.00029 0.00013 -0.00016 1.91222 A9 1.62093 0.00003 0.00485 0.00288 0.00771 1.62864 A10 2.21102 -0.00008 0.00074 -0.00019 0.00054 2.21157 A11 1.60655 -0.00007 0.00091 -0.00036 0.00057 1.60712 A12 1.48468 0.00001 -0.00610 -0.00240 -0.00850 1.47617 A13 2.20586 0.00004 0.00010 0.00002 0.00012 2.20598 A14 1.90523 -0.00005 0.00018 -0.00008 0.00010 1.90533 A15 2.17208 0.00002 -0.00028 0.00006 -0.00022 2.17186 A16 2.16001 -0.00006 0.00016 -0.00006 0.00009 2.16011 A17 1.91278 0.00017 -0.00016 0.00009 -0.00007 1.91271 A18 2.21039 -0.00011 0.00000 -0.00002 -0.00002 2.21036 A19 1.90523 -0.00010 0.00010 -0.00006 0.00004 1.90528 A20 2.17162 0.00008 -0.00016 0.00008 -0.00008 2.17154 A21 2.20633 0.00002 0.00006 -0.00002 0.00004 2.20637 A22 1.86593 -0.00012 0.00027 -0.00022 0.00008 1.86601 A23 1.94591 0.00007 -0.00038 0.00009 -0.00032 1.94559 A24 1.95756 0.00009 -0.00027 0.00043 0.00014 1.95770 A25 1.95379 0.00004 0.00018 -0.00014 0.00003 1.95382 A26 1.95331 0.00002 0.00018 -0.00012 0.00005 1.95336 A27 1.78927 -0.00009 0.00000 -0.00001 0.00001 1.78928 A28 2.43794 -0.00009 -0.00117 -0.00038 -0.00169 2.43624 A29 2.15719 -0.00001 -0.00012 -0.00003 -0.00013 2.15706 A30 1.91258 0.00005 -0.00009 0.00007 -0.00005 1.91254 A31 2.21330 -0.00004 0.00019 -0.00003 0.00017 2.21347 A32 2.20595 0.00001 -0.00007 0.00004 -0.00002 2.20593 A33 1.90482 0.00002 0.00013 -0.00004 0.00009 1.90491 A34 2.17240 -0.00003 -0.00007 0.00000 -0.00007 2.17234 A35 2.16107 -0.00005 0.00016 -0.00004 0.00012 2.16118 A36 1.91281 0.00002 -0.00004 -0.00002 -0.00006 1.91275 A37 2.20931 0.00003 -0.00011 0.00006 -0.00006 2.20925 A38 1.90528 -0.00001 -0.00001 0.00001 0.00000 1.90528 A39 2.17264 -0.00005 0.00009 -0.00004 0.00004 2.17268 A40 2.20527 0.00005 -0.00008 0.00004 -0.00005 2.20522 D1 -1.03246 -0.00008 -0.00205 -0.00013 -0.00218 -1.03464 D2 2.10613 -0.00004 -0.00160 -0.00011 -0.00171 2.10442 D3 -2.67989 -0.00002 -0.00638 -0.00164 -0.00803 -2.68792 D4 1.06280 -0.00006 -0.00235 -0.00001 -0.00236 1.06044 D5 -2.08180 -0.00001 -0.00190 0.00000 -0.00190 -2.08370 D6 -0.58463 0.00000 -0.00668 -0.00153 -0.00821 -0.59285 D7 -3.13248 -0.00004 -0.00101 0.00002 -0.00100 -3.13348 D8 0.00610 0.00001 -0.00056 0.00003 -0.00053 0.00557 D9 1.50327 0.00003 -0.00534 -0.00150 -0.00685 1.49642 D10 1.03823 0.00004 0.00100 0.00001 0.00101 1.03924 D11 -2.10579 0.00005 0.00171 -0.00003 0.00169 -2.10410 D12 -1.05598 0.00000 0.00092 -0.00005 0.00088 -1.05510 D13 2.08318 0.00001 0.00163 -0.00008 0.00156 2.08474 D14 3.13739 -0.00001 -0.00008 -0.00005 -0.00012 3.13727 D15 -0.00663 0.00000 0.00063 -0.00008 0.00055 -0.00608 D16 -3.13993 -0.00002 0.00042 -0.00006 0.00036 -3.13957 D17 -0.00357 -0.00002 0.00031 0.00002 0.00033 -0.00324 D18 -0.00145 0.00003 0.00088 -0.00004 0.00084 -0.00061 D19 3.13491 0.00003 0.00077 0.00004 0.00081 3.13572 D20 1.54978 -0.00004 -0.00260 -0.00227 -0.00486 1.54492 D21 -1.59705 -0.00004 -0.00272 -0.00219 -0.00489 -1.60194 D22 0.07081 -0.00004 -0.01442 -0.00377 -0.01817 0.05264 D23 -2.09241 -0.00001 -0.01443 -0.00402 -0.01845 -2.11086 D24 1.98035 0.00006 -0.01519 -0.00391 -0.01913 1.96122 D25 -0.00084 0.00002 0.00011 -0.00008 0.00004 -0.00080 D26 -3.13991 0.00002 0.00024 0.00011 0.00035 -3.13956 D27 3.13564 0.00002 0.00000 0.00000 0.00001 3.13565 D28 -0.00342 0.00002 0.00013 0.00019 0.00032 -0.00310 D29 0.00487 -0.00001 -0.00049 0.00010 -0.00039 0.00448 D30 -3.13931 -0.00001 -0.00061 -0.00009 -0.00071 -3.14002 D31 -3.13924 0.00000 0.00025 0.00006 0.00031 -3.13893 D32 -0.00024 0.00000 0.00012 -0.00013 0.00000 -0.00024 D33 -2.45429 0.00006 0.02183 0.00353 0.02535 -2.42894 D34 -0.31367 0.00007 0.02200 0.00327 0.02525 -0.28842 D35 1.68164 0.00006 0.02160 0.00357 0.02515 1.70680 D36 -1.03397 0.00004 -0.00013 0.00041 0.00026 -1.03372 D37 2.09294 0.00010 -0.00114 0.00100 -0.00017 2.09278 D38 1.05542 -0.00003 0.00007 0.00009 0.00016 1.05558 D39 -2.10084 0.00002 -0.00093 0.00068 -0.00026 -2.10111 D40 -3.13146 -0.00004 0.00037 -0.00013 0.00025 -3.13122 D41 -0.00454 0.00001 -0.00063 0.00046 -0.00018 -0.00472 D42 1.05607 -0.00006 0.00077 -0.00041 0.00040 1.05647 D43 -2.08706 -0.00006 0.00067 -0.00027 0.00043 -2.08662 D44 -1.04109 0.00002 0.00049 -0.00033 0.00016 -1.04093 D45 2.09897 0.00002 0.00039 -0.00020 0.00020 2.09916 D46 -3.13772 0.00001 0.00020 -0.00010 0.00009 -3.13763 D47 0.00233 0.00001 0.00009 0.00003 0.00013 0.00246 D48 -3.13978 -0.00001 0.00048 -0.00028 0.00020 -3.13957 D49 0.00499 -0.00003 0.00091 -0.00075 0.00017 0.00516 D50 -0.01345 0.00004 -0.00057 0.00033 -0.00024 -0.01369 D51 3.13132 0.00003 -0.00014 -0.00013 -0.00028 3.13104 D52 -0.00351 0.00003 -0.00086 0.00079 -0.00008 -0.00359 D53 3.13767 0.00002 -0.00041 0.00027 -0.00015 3.13752 D54 3.14119 0.00002 -0.00044 0.00033 -0.00012 3.14107 D55 -0.00082 0.00000 0.00001 -0.00019 -0.00018 -0.00101 D56 0.00044 -0.00002 0.00043 -0.00047 -0.00004 0.00040 D57 -3.14072 -0.00001 -0.00003 0.00006 0.00003 -3.14070 D58 3.14044 -0.00003 0.00032 -0.00033 0.00000 3.14045 D59 -0.00072 -0.00001 -0.00014 0.00020 0.00007 -0.00066 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.067622 0.001800 NO RMS Displacement 0.015126 0.001200 NO Predicted change in Energy=-1.994496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804195 -0.948667 0.161366 2 1 0 -0.573491 0.050407 0.528854 3 1 0 -1.887562 -1.053916 0.184129 4 6 0 -0.249005 -1.183346 -1.218727 5 1 0 -0.509499 -0.590134 -2.074850 6 6 0 0.590996 -2.212959 -1.191326 7 1 0 1.139401 -2.610697 -2.025348 8 6 0 -0.125177 -2.019383 0.972490 9 1 0 -0.279504 -2.158065 2.025983 10 6 0 0.668336 -2.738737 0.185551 11 1 0 1.278437 -3.571145 0.484427 12 6 0 -3.586623 -4.106556 -1.573713 13 1 0 -2.705069 -3.643140 -2.013411 14 1 0 -3.538598 -5.168351 -1.811844 15 6 0 -3.653604 -3.865352 -0.089219 16 1 0 -2.890013 -4.176470 0.598032 17 6 0 -4.770936 -3.208479 0.205368 18 1 0 -5.088198 -2.896873 1.183524 19 6 0 -4.863220 -3.477851 -2.064324 20 1 0 -5.163243 -3.460375 -3.095194 21 6 0 -5.532439 -2.967509 -1.036049 22 1 0 -6.477475 -2.458216 -1.080897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089230 0.000000 3 H 1.088705 1.750757 0.000000 4 C 1.505977 2.163673 2.160932 0.000000 5 H 2.283867 2.682100 2.686472 1.073640 0.000000 6 C 2.318355 3.072113 3.062434 1.329081 2.150643 7 H 3.364762 4.066869 4.058060 2.148404 2.608447 8 C 1.505131 2.163753 2.158619 2.348558 3.387732 9 H 2.283581 2.684245 2.682800 3.388089 4.396377 10 C 2.318035 3.072347 3.061247 2.287521 3.333647 11 H 3.364390 4.067831 4.055880 3.306871 4.316600 12 C 4.552436 5.547982 3.910937 4.450940 4.699474 13 H 3.950084 4.964779 3.493076 3.565720 3.761003 14 H 5.401505 6.442528 4.861934 5.201296 5.495879 15 C 4.085214 5.020188 3.331335 4.478866 4.955318 16 H 3.867820 4.820535 3.305536 4.385696 5.066848 17 C 4.565493 5.323864 3.599505 5.155296 5.496814 18 H 4.815911 5.431173 3.826141 5.667872 6.074745 19 C 5.275050 6.129841 4.448094 5.222142 5.224356 20 H 5.992926 6.820934 5.222556 5.731991 5.562078 21 C 5.278808 6.012313 4.293693 5.579541 5.653401 22 H 6.000671 6.613737 4.963834 6.359098 6.332014 6 7 8 9 10 6 C 0.000000 7 H 1.074493 0.000000 8 C 2.287461 3.306938 0.000000 9 H 3.333446 4.316416 1.073730 0.000000 10 C 1.475878 2.264149 1.329062 2.150062 0.000000 11 H 2.263933 2.690867 2.148559 2.607752 1.074455 12 C 4.602655 4.977637 4.777138 5.262268 4.803189 13 H 3.685822 3.980707 4.267087 4.940194 4.127135 14 H 5.115949 5.335808 5.414791 5.866211 5.252705 15 C 4.686328 5.319365 4.121240 4.332835 4.474810 16 H 4.378882 5.056673 3.526693 3.595520 3.859931 17 C 5.629577 6.345512 4.856491 4.958928 5.459554 18 H 6.193617 7.011543 5.044413 4.937521 5.844539 19 C 5.666617 6.065058 5.813640 6.283541 6.017170 20 H 6.188055 6.449018 6.633597 7.195371 6.729886 21 C 6.171703 6.754219 5.845652 6.133886 6.324101 22 H 7.073587 7.676720 6.690340 6.939570 7.262589 11 12 13 14 15 11 H 0.000000 12 C 5.309559 0.000000 13 H 4.702415 1.088682 0.000000 14 H 5.570257 1.089229 1.749763 0.000000 15 C 4.973998 1.505453 2.156760 2.162977 0.000000 16 H 4.213704 2.281804 2.671756 2.685515 1.073396 17 C 6.066656 2.318247 3.062632 3.070651 1.329171 18 H 6.440297 3.364582 4.056674 4.066091 2.148461 19 C 6.650172 1.505214 2.165069 2.162442 2.348269 20 H 7.370292 2.284334 2.691891 2.683959 3.388053 21 C 7.004588 2.317911 3.066877 3.069359 2.287495 22 H 7.990183 3.364062 4.062594 4.064002 3.307220 16 17 18 19 20 16 H 0.000000 17 C 2.151526 0.000000 18 H 2.610016 1.074496 0.000000 19 C 3.386702 2.287483 3.307063 0.000000 20 H 4.395484 3.333326 4.316316 1.073784 0.000000 21 C 3.333800 1.476167 2.264695 1.328779 2.149255 22 H 4.317532 2.264872 2.692603 2.147697 2.605556 21 22 21 C 0.000000 22 H 1.074469 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.973511 0.690357 1.075065 2 1 0 -2.548025 1.168451 1.867391 3 1 0 -0.926607 0.932038 1.250737 4 6 0 -2.203707 -0.797283 1.031440 5 1 0 -1.998115 -1.456633 1.853445 6 6 0 -2.690813 -1.137540 -0.157428 7 1 0 -2.953763 -2.128565 -0.478772 8 6 0 -2.422966 1.130171 -0.292406 9 1 0 -2.405826 2.150373 -0.626758 10 6 0 -2.828013 0.073624 -0.989579 11 1 0 -3.201413 0.079211 -1.997048 12 6 0 1.866147 -0.919187 -0.766418 13 1 0 0.969186 -1.453256 -0.457454 14 1 0 2.176382 -1.345584 -1.719498 15 6 0 1.618338 0.562326 -0.866894 16 1 0 0.882394 0.998726 -1.515060 17 6 0 2.425861 1.206753 -0.030641 18 1 0 2.473913 2.269992 0.116852 19 6 0 2.958202 -0.997995 0.266477 20 1 0 3.401034 -1.917893 0.599194 21 6 0 3.269929 0.225852 0.679608 22 1 0 4.014044 0.480669 1.411622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5369382 0.5642584 0.5443234 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.3568334650 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005938 0.000480 -0.000713 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606293640 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0006 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 -0.000172513 0.000149652 -0.000173473 2 1 0.000047495 0.000006369 0.000010029 3 1 -0.000049500 0.000019400 -0.000004792 4 6 -0.000161844 -0.000046782 0.000636632 5 1 -0.000063252 -0.000125154 -0.000100500 6 6 0.000126148 -0.000022591 -0.000280343 7 1 -0.000044558 -0.000017279 -0.000002312 8 6 0.000209027 -0.000101435 -0.000381677 9 1 -0.000004686 -0.000022458 0.000010024 10 6 0.000024089 -0.000060217 0.000270512 11 1 0.000010328 0.000009549 0.000041312 12 6 0.000035268 0.000135498 0.000301261 13 1 0.000151615 0.000008650 -0.000208402 14 1 0.000105910 -0.000055910 -0.000059976 15 6 0.000207483 0.000278916 -0.000085135 16 1 -0.000069121 -0.000037222 -0.000004925 17 6 -0.000219615 -0.000167668 0.000033379 18 1 -0.000012951 0.000017939 -0.000003291 19 6 -0.000224460 0.000085658 0.000116686 20 1 0.000044130 -0.000026642 0.000010660 21 6 0.000041373 -0.000054857 -0.000175526 22 1 0.000019633 0.000026584 0.000049858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636632 RMS 0.000148123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182185 RMS 0.000065345 Search for a local minimum. Step number 40 out of a maximum of 132 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 32 33 34 35 36 37 38 39 40 DE= -4.89D-06 DEPred=-1.99D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 5.0454D+00 1.8974D-01 Trust test= 2.45D+00 RLast= 6.32D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00251 0.00619 0.00908 0.01296 Eigenvalues --- 0.01349 0.01614 0.01836 0.01901 0.02114 Eigenvalues --- 0.02162 0.02303 0.02983 0.03846 0.05103 Eigenvalues --- 0.05417 0.05629 0.06161 0.06169 0.08090 Eigenvalues --- 0.08124 0.08887 0.11502 0.12350 0.15899 Eigenvalues --- 0.15967 0.16004 0.16012 0.16030 0.16114 Eigenvalues --- 0.16215 0.18062 0.20810 0.22364 0.24490 Eigenvalues --- 0.25189 0.27993 0.29275 0.30490 0.31746 Eigenvalues --- 0.31990 0.32234 0.32700 0.34684 0.34843 Eigenvalues --- 0.34958 0.34993 0.35047 0.35123 0.35157 Eigenvalues --- 0.35345 0.35756 0.37131 0.39611 0.43437 Eigenvalues --- 0.48310 0.49503 0.50000 0.50000 0.50000 Eigenvalues --- 0.50004 0.52034 0.57374 0.58719 0.68746 Eigenvalues --- 1.53455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.25838711D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.43175 -2.68380 -0.71749 1.21025 -0.24071 Iteration 1 RMS(Cart)= 0.02790700 RMS(Int)= 0.00023875 Iteration 2 RMS(Cart)= 0.00039970 RMS(Int)= 0.00003770 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.47055 -0.00006 0.00409 -0.00332 0.00081 -0.46974 Y4 -2.23620 -0.00007 -0.00226 -0.00388 -0.00617 -2.24237 Z4 -2.30306 0.00013 -0.00104 -0.00022 -0.00125 -2.30431 X8 -0.23655 0.00007 0.00858 -0.00229 0.00631 -0.23024 Y8 -3.81608 0.00002 0.00149 -0.00006 0.00145 -3.81463 Z8 1.83774 -0.00012 -0.00004 0.00116 0.00111 1.83885 X15 -6.90431 0.00014 0.00309 0.00397 0.00703 -6.89728 Y15 -7.30446 0.00010 0.01711 0.00506 0.02228 -7.28218 Z15 -0.16860 0.00005 0.00026 -0.00274 -0.00249 -0.17109 X17 -9.01576 -0.00015 -0.01575 0.00163 -0.01415 -9.02991 Y17 -6.06315 -0.00005 -0.01634 -0.00112 -0.01757 -6.08071 Z17 0.38809 -0.00006 0.00081 0.00181 0.00264 0.39072 R1 2.05835 0.00002 0.00022 -0.00004 0.00019 2.05853 R2 2.05735 0.00005 -0.00031 0.00012 -0.00019 2.05717 R3 2.84588 -0.00018 0.00013 -0.00011 0.00002 2.84590 R4 2.84429 0.00013 0.00008 -0.00001 0.00008 2.84437 R5 2.02889 0.00003 -0.00001 0.00001 0.00000 2.02889 R6 2.51160 0.00014 0.00000 -0.00004 -0.00005 2.51155 R7 6.73823 -0.00017 0.01743 -0.01020 0.00718 6.74542 R8 2.03050 -0.00001 0.00000 -0.00001 -0.00001 2.03049 R9 2.78901 0.00013 0.00019 0.00003 0.00023 2.78924 R10 2.02906 0.00001 0.00002 0.00001 0.00003 2.02908 R11 2.51156 -0.00012 -0.00005 0.00001 -0.00003 2.51154 R12 2.03043 0.00001 -0.00003 -0.00001 -0.00004 2.03039 R13 2.05731 0.00006 0.00066 -0.00013 0.00047 2.05778 R14 2.05835 0.00007 0.00007 0.00005 0.00012 2.05846 R15 2.84489 -0.00005 -0.00017 0.00004 -0.00015 2.84474 R16 2.84444 0.00014 -0.00020 0.00015 -0.00004 2.84440 R17 2.02842 -0.00004 -0.00008 -0.00002 -0.00010 2.02832 R18 2.03050 0.00001 -0.00001 0.00001 0.00000 2.03050 R19 2.78955 -0.00001 -0.00032 0.00023 -0.00008 2.78947 R20 2.02916 -0.00002 -0.00007 0.00005 -0.00002 2.02914 R21 2.51103 -0.00011 -0.00030 0.00017 -0.00011 2.51091 R22 2.03045 -0.00001 -0.00002 0.00002 0.00000 2.03045 A1 1.86752 -0.00001 0.00015 0.00005 0.00019 1.86771 A2 1.95415 0.00003 -0.00133 0.00020 -0.00112 1.95303 A3 1.95533 0.00002 -0.00166 0.00016 -0.00149 1.95384 A4 1.95082 0.00003 0.00097 -0.00016 0.00081 1.95163 A5 1.94860 0.00006 0.00206 -0.00030 0.00176 1.95036 A6 1.78922 -0.00013 -0.00019 0.00004 -0.00016 1.78906 A7 2.15940 0.00001 -0.00056 0.00028 -0.00029 2.15911 A8 1.91222 0.00013 0.00011 0.00006 0.00020 1.91241 A9 1.62864 0.00001 0.01502 0.00362 0.01860 1.64723 A10 2.21157 -0.00013 0.00046 -0.00033 0.00010 2.21166 A11 1.60712 -0.00007 -0.00081 -0.00076 -0.00156 1.60557 A12 1.47617 0.00003 -0.01480 -0.00236 -0.01714 1.45903 A13 2.20598 0.00003 0.00026 -0.00011 0.00016 2.20614 A14 1.90533 -0.00007 0.00000 -0.00008 -0.00011 1.90523 A15 2.17186 0.00004 -0.00025 0.00019 -0.00005 2.17180 A16 2.16011 -0.00007 0.00004 0.00000 0.00004 2.16014 A17 1.91271 0.00017 0.00023 -0.00008 0.00015 1.91286 A18 2.21036 -0.00010 -0.00027 0.00009 -0.00018 2.21018 A19 1.90528 -0.00010 -0.00014 0.00006 -0.00007 1.90521 A20 2.17154 0.00009 0.00011 0.00000 0.00010 2.17164 A21 2.20637 0.00001 0.00003 -0.00006 -0.00003 2.20633 A22 1.86601 -0.00013 -0.00048 -0.00021 -0.00063 1.86538 A23 1.94559 0.00008 -0.00004 0.00035 0.00024 1.94584 A24 1.95770 0.00008 0.00028 0.00023 0.00048 1.95818 A25 1.95382 0.00004 0.00010 -0.00009 -0.00001 1.95381 A26 1.95336 0.00003 0.00022 -0.00031 -0.00009 1.95327 A27 1.78928 -0.00008 -0.00004 0.00005 0.00005 1.78933 A28 2.43624 -0.00012 -0.00325 -0.00034 -0.00388 2.43237 A29 2.15706 0.00000 -0.00017 0.00002 -0.00013 2.15694 A30 1.91254 0.00004 0.00000 0.00007 0.00001 1.91255 A31 2.21347 -0.00004 0.00018 -0.00009 0.00011 2.21359 A32 2.20593 0.00004 0.00006 0.00000 0.00007 2.20600 A33 1.90491 -0.00004 0.00008 -0.00004 0.00001 1.90493 A34 2.17234 0.00000 -0.00014 0.00004 -0.00009 2.17225 A35 2.16118 -0.00008 0.00001 0.00001 0.00002 2.16120 A36 1.91275 0.00007 -0.00005 -0.00011 -0.00014 1.91261 A37 2.20925 0.00001 0.00004 0.00009 0.00012 2.20937 A38 1.90528 0.00000 0.00002 0.00003 0.00006 1.90534 A39 2.17268 -0.00006 -0.00010 -0.00003 -0.00014 2.17255 A40 2.20522 0.00005 0.00008 0.00000 0.00008 2.20530 D1 -1.03464 -0.00007 -0.00544 0.00121 -0.00423 -1.03886 D2 2.10442 -0.00003 -0.00410 0.00089 -0.00321 2.10121 D3 -2.68792 0.00001 -0.01453 -0.00034 -0.01488 -2.70280 D4 1.06044 -0.00004 -0.00549 0.00130 -0.00419 1.05624 D5 -2.08370 0.00000 -0.00416 0.00098 -0.00318 -2.08687 D6 -0.59285 0.00004 -0.01458 -0.00025 -0.01484 -0.60769 D7 -3.13348 -0.00003 -0.00271 0.00089 -0.00182 -3.13530 D8 0.00557 0.00001 -0.00137 0.00057 -0.00080 0.00477 D9 1.49642 0.00005 -0.01179 -0.00066 -0.01247 1.48395 D10 1.03924 0.00003 0.00236 -0.00038 0.00198 1.04122 D11 -2.10410 0.00004 0.00417 -0.00067 0.00349 -2.10061 D12 -1.05510 -0.00001 0.00189 -0.00035 0.00153 -1.05357 D13 2.08474 0.00000 0.00369 -0.00064 0.00305 2.08779 D14 3.13727 0.00000 -0.00014 -0.00004 -0.00018 3.13709 D15 -0.00608 0.00001 0.00166 -0.00033 0.00134 -0.00474 D16 -3.13957 -0.00002 0.00040 -0.00008 0.00031 -3.13926 D17 -0.00324 -0.00002 0.00065 -0.00059 0.00005 -0.00319 D18 -0.00061 0.00002 0.00178 -0.00042 0.00136 0.00075 D19 3.13572 0.00002 0.00203 -0.00093 0.00111 3.13683 D20 1.54492 -0.00003 -0.01037 -0.00310 -0.01345 1.53147 D21 -1.60194 -0.00003 -0.01012 -0.00361 -0.01371 -1.61564 D22 0.05264 -0.00004 -0.03252 -0.00719 -0.03963 0.01301 D23 -2.11086 -0.00004 -0.03314 -0.00770 -0.04082 -2.15167 D24 1.96122 0.00009 -0.03401 -0.00749 -0.04164 1.91958 D25 -0.00080 0.00002 0.00046 0.00038 0.00085 0.00005 D26 -3.13956 0.00001 0.00104 0.00009 0.00113 -3.13843 D27 3.13565 0.00003 0.00071 -0.00011 0.00060 3.13625 D28 -0.00310 0.00002 0.00128 -0.00041 0.00088 -0.00223 D29 0.00448 -0.00002 -0.00136 0.00000 -0.00137 0.00311 D30 -3.14002 -0.00001 -0.00195 0.00030 -0.00165 3.14152 D31 -3.13893 -0.00001 0.00051 -0.00030 0.00020 -3.13873 D32 -0.00024 0.00000 -0.00008 0.00000 -0.00008 -0.00032 D33 -2.42894 0.00005 0.04243 0.00602 0.04842 -2.38052 D34 -0.28842 0.00006 0.04221 0.00598 0.04814 -0.24028 D35 1.70680 0.00005 0.04231 0.00640 0.04865 1.75545 D36 -1.03372 0.00004 -0.00003 0.00056 0.00050 -1.03322 D37 2.09278 0.00010 0.00006 0.00042 0.00041 2.09319 D38 1.05558 -0.00004 -0.00060 0.00047 -0.00014 1.05544 D39 -2.10111 0.00001 -0.00051 0.00033 -0.00023 -2.10134 D40 -3.13122 -0.00004 -0.00032 0.00009 -0.00022 -3.13143 D41 -0.00472 0.00002 -0.00023 -0.00005 -0.00030 -0.00503 D42 1.05647 -0.00007 -0.00011 -0.00043 -0.00048 1.05599 D43 -2.08662 -0.00007 0.00037 -0.00093 -0.00048 -2.08710 D44 -1.04093 0.00002 0.00015 -0.00010 0.00006 -1.04087 D45 2.09916 0.00002 0.00063 -0.00060 0.00005 2.09922 D46 -3.13763 0.00001 -0.00004 0.00013 0.00008 -3.13756 D47 0.00246 0.00001 0.00044 -0.00037 0.00007 0.00253 D48 -3.13957 -0.00001 0.00025 -0.00004 0.00022 -3.13935 D49 0.00516 -0.00003 -0.00003 0.00041 0.00041 0.00557 D50 -0.01369 0.00004 0.00034 -0.00019 0.00013 -0.01356 D51 3.13104 0.00003 0.00006 0.00026 0.00032 3.13135 D52 -0.00359 0.00004 0.00032 -0.00067 -0.00037 -0.00396 D53 3.13752 0.00002 0.00025 -0.00033 -0.00009 3.13743 D54 3.14107 0.00002 0.00005 -0.00023 -0.00019 3.14088 D55 -0.00101 0.00000 -0.00002 0.00011 0.00009 -0.00092 D56 0.00040 -0.00002 -0.00047 0.00062 0.00016 0.00056 D57 -3.14070 -0.00001 -0.00039 0.00028 -0.00012 -3.14082 D58 3.14045 -0.00003 0.00002 0.00010 0.00015 3.14060 D59 -0.00066 -0.00001 0.00010 -0.00024 -0.00013 -0.00078 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.112869 0.001800 NO RMS Displacement 0.027926 0.001200 NO Predicted change in Energy=-3.808236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783292 -0.934135 0.165650 2 1 0 -0.521839 0.059613 0.527235 3 1 0 -1.868664 -1.010379 0.200490 4 6 0 -0.248576 -1.186609 -1.219390 5 1 0 -0.505046 -0.590733 -2.074879 6 6 0 0.567196 -2.235615 -1.197357 7 1 0 1.097309 -2.648868 -2.035645 8 6 0 -0.121840 -2.018614 0.973077 9 1 0 -0.268101 -2.150252 2.028637 10 6 0 0.646881 -2.758510 0.180618 11 1 0 1.241102 -3.603439 0.476264 12 6 0 -3.589889 -4.108463 -1.572959 13 1 0 -2.721732 -3.631203 -2.024953 14 1 0 -3.520848 -5.171423 -1.800779 15 6 0 -3.649882 -3.853561 -0.090538 16 1 0 -2.874144 -4.141231 0.593231 17 6 0 -4.778424 -3.217776 0.206762 18 1 0 -5.094247 -2.902812 1.184306 19 6 0 -4.883791 -3.512617 -2.059156 20 1 0 -5.192586 -3.512289 -3.087570 21 6 0 -5.555299 -3.006325 -1.030449 22 1 0 -6.511445 -2.517944 -1.072288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089328 0.000000 3 H 1.088605 1.750881 0.000000 4 C 1.505988 2.162970 2.161435 0.000000 5 H 2.283707 2.682206 2.685677 1.073642 0.000000 6 C 2.318503 3.070551 3.064081 1.329054 2.150671 7 H 3.364917 4.065201 4.059796 2.148460 2.608639 8 C 1.505175 2.162823 2.159821 2.348447 3.387584 9 H 2.283656 2.683672 2.683884 3.388018 4.396258 10 C 2.318181 3.070483 3.063385 2.287518 3.333686 11 H 3.364496 4.065527 4.058406 3.306880 4.316684 12 C 4.579968 5.585392 3.963061 4.452709 4.705593 13 H 3.978752 4.997531 3.542462 3.569521 3.763064 14 H 5.414395 6.463548 4.903986 5.188885 5.491167 15 C 4.099515 5.047696 3.367658 4.467195 4.947086 16 H 3.852266 4.815059 3.311717 4.348448 5.033635 17 C 4.601933 5.381682 3.652306 5.165179 5.510808 18 H 4.847440 5.487679 3.866985 5.674824 6.085126 19 C 5.330330 6.202972 4.523072 5.253640 5.264129 20 H 6.055757 6.902259 5.302768 5.774264 5.615520 21 C 5.338228 6.096071 4.369243 5.613233 5.694821 22 H 6.070641 6.713990 5.044614 6.404500 6.387187 6 7 8 9 10 6 C 0.000000 7 H 1.074488 0.000000 8 C 2.287496 3.306954 0.000000 9 H 3.333473 4.316404 1.073745 0.000000 10 C 1.476002 2.264228 1.329048 2.149963 0.000000 11 H 2.264089 2.691017 2.148511 2.607548 1.074435 12 C 4.574930 4.930955 4.783004 5.276396 4.779919 13 H 3.667374 3.943371 4.283464 4.964384 4.119915 14 H 5.069042 5.267430 5.402568 5.862787 5.207500 15 C 4.650435 5.269777 4.116478 4.339194 4.442391 16 H 4.322082 4.991050 3.496422 3.579923 3.805232 17 C 5.613541 6.314768 4.869189 4.980146 5.444773 18 H 6.178138 6.983404 5.054825 4.956907 5.829988 19 C 5.664511 6.043192 5.839748 6.314323 6.014449 20 H 6.194989 6.435435 6.665762 7.230579 6.734138 21 C 6.173070 6.737610 5.874706 6.168090 6.324171 22 H 7.085373 7.670615 6.727548 6.980707 7.271127 11 12 13 14 15 11 H 0.000000 12 C 5.271891 0.000000 13 H 4.686247 1.088931 0.000000 14 H 5.506330 1.089291 1.749605 0.000000 15 C 4.930066 1.505373 2.157051 2.162947 0.000000 16 H 4.151885 2.281610 2.671749 2.685295 1.073342 17 C 6.037886 2.318048 3.062916 3.070580 1.328991 18 H 6.413177 3.364401 4.056934 4.066069 2.148334 19 C 6.629549 1.505192 2.165578 2.162409 2.348240 20 H 7.355376 2.284317 2.692287 2.683889 3.388008 21 C 6.986973 2.317728 3.067346 3.069211 2.287325 22 H 7.979868 3.363913 4.063107 4.063905 3.307000 16 17 18 19 20 16 H 0.000000 17 C 2.151374 0.000000 18 H 2.609963 1.074494 0.000000 19 C 3.386590 2.287448 3.306992 0.000000 20 H 4.395342 3.333300 4.316254 1.073773 0.000000 21 C 3.333608 1.476123 2.264602 1.328719 2.149257 22 H 4.317287 2.264750 2.692357 2.147683 2.605662 21 22 21 C 0.000000 22 H 1.074468 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.011267 0.715051 1.067428 2 1 0 -2.615056 1.196960 1.835437 3 1 0 -0.973953 0.979395 1.265322 4 6 0 -2.214604 -0.777007 1.047067 5 1 0 -2.015733 -1.416944 1.885898 6 6 0 -2.668141 -1.148325 -0.145750 7 1 0 -2.906636 -2.149687 -0.453841 8 6 0 -2.435502 1.120738 -0.318572 9 1 0 -2.428238 2.134565 -0.672170 10 6 0 -2.807013 0.044414 -1.004044 11 1 0 -3.157990 0.024615 -2.019344 12 6 0 1.863888 -0.933713 -0.732809 13 1 0 0.976812 -1.467374 -0.395062 14 1 0 2.156473 -1.376695 -1.683975 15 6 0 1.604727 0.544019 -0.856464 16 1 0 0.852532 0.963313 -1.497134 17 6 0 2.425478 1.209163 -0.050133 18 1 0 2.469854 2.275300 0.076037 19 6 0 2.978190 -0.986158 0.277727 20 1 0 3.433795 -1.896828 0.618453 21 6 0 3.290825 0.247259 0.660396 22 1 0 4.048649 0.520742 1.371304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5418455 0.5626419 0.5424514 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.1931003500 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010116 0.000814 -0.001507 Ang= 1.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606303031 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0006 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 0.000067697 0.000202183 -0.000172178 2 1 -0.000048005 -0.000005346 0.000004941 3 1 -0.000095308 -0.000064759 -0.000007375 4 6 -0.000302441 -0.000080637 0.000563839 5 1 -0.000012666 -0.000104190 -0.000100613 6 6 0.000193054 -0.000021964 -0.000183727 7 1 -0.000050345 -0.000004985 -0.000007410 8 6 0.000170245 -0.000100620 -0.000284917 9 1 0.000000632 -0.000003385 0.000006725 10 6 -0.000014028 -0.000046210 0.000165356 11 1 0.000003424 -0.000011080 0.000036384 12 6 0.000181816 0.000083838 0.000160950 13 1 -0.000010557 -0.000018951 -0.000103658 14 1 0.000080285 -0.000037448 -0.000038214 15 6 0.000377280 0.000235991 -0.000094765 16 1 -0.000029279 -0.000020864 -0.000000631 17 6 -0.000367536 -0.000125087 0.000086319 18 1 -0.000012266 0.000014719 0.000001213 19 6 -0.000165940 0.000075450 0.000062625 20 1 0.000032366 -0.000024473 0.000003891 21 6 -0.000006597 0.000035889 -0.000132336 22 1 0.000008170 0.000021931 0.000033581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563839 RMS 0.000138505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320195 RMS 0.000068964 Search for a local minimum. Step number 41 out of a maximum of 132 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 32 33 34 35 36 37 38 39 40 41 DE= -9.39D-06 DEPred=-3.81D-06 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6664D-01 Trust test= 2.47D+00 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00036 0.00157 0.00632 0.01023 0.01285 Eigenvalues --- 0.01325 0.01614 0.01836 0.01895 0.02106 Eigenvalues --- 0.02149 0.02315 0.02959 0.03866 0.05034 Eigenvalues --- 0.05373 0.05664 0.06126 0.06241 0.08100 Eigenvalues --- 0.08148 0.08851 0.11475 0.12293 0.15895 Eigenvalues --- 0.15966 0.16001 0.16014 0.16034 0.16068 Eigenvalues --- 0.16151 0.18127 0.20402 0.22147 0.23514 Eigenvalues --- 0.24938 0.28163 0.29310 0.30486 0.31594 Eigenvalues --- 0.32029 0.32207 0.32648 0.34363 0.34822 Eigenvalues --- 0.34958 0.34985 0.35041 0.35125 0.35140 Eigenvalues --- 0.35328 0.35744 0.36185 0.39065 0.42859 Eigenvalues --- 0.48767 0.49469 0.50000 0.50000 0.50000 Eigenvalues --- 0.50006 0.52931 0.56043 0.58667 0.68450 Eigenvalues --- 1.56681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.19584437D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.49191 -2.32222 -0.16117 1.87279 -0.88131 Iteration 1 RMS(Cart)= 0.02393392 RMS(Int)= 0.00018798 Iteration 2 RMS(Cart)= 0.00031780 RMS(Int)= 0.00003268 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.46974 -0.00009 -0.00714 -0.00378 -0.01096 -0.48070 Y4 -2.24237 -0.00008 -0.01179 -0.00396 -0.01570 -2.25807 Z4 -2.30431 0.00012 -0.00074 -0.00016 -0.00086 -2.30517 X8 -0.23024 0.00005 -0.00284 -0.00243 -0.00524 -0.23548 Y8 -3.81463 -0.00001 0.00059 -0.00014 0.00043 -3.81420 Z8 1.83885 -0.00010 0.00275 0.00124 0.00395 1.84280 X15 -6.89728 0.00032 0.01189 0.00411 0.01596 -6.88131 Y15 -7.28218 0.00004 0.02157 0.00471 0.02621 -7.25596 Z15 -0.17109 0.00003 -0.00762 -0.00269 -0.01019 -0.18128 X17 -9.02991 -0.00028 -0.00191 0.00210 0.00023 -9.02969 Y17 -6.08071 0.00004 -0.01038 -0.00061 -0.01094 -6.09165 Z17 0.39072 -0.00004 0.00561 0.00161 0.00710 0.39782 R1 2.05853 -0.00001 0.00011 -0.00001 0.00010 2.05864 R2 2.05717 0.00010 -0.00008 -0.00005 -0.00013 2.05703 R3 2.84590 -0.00019 -0.00037 -0.00002 -0.00037 2.84553 R4 2.84437 0.00010 0.00009 0.00000 0.00006 2.84443 R5 2.02889 0.00003 0.00007 0.00000 0.00006 2.02895 R6 2.51155 0.00015 0.00003 0.00010 0.00012 2.51167 R7 6.74542 -0.00014 -0.02192 -0.01209 -0.03402 6.71140 R8 2.03049 -0.00002 -0.00005 0.00001 -0.00004 2.03044 R9 2.78924 0.00007 0.00041 -0.00010 0.00034 2.78958 R10 2.02908 0.00001 0.00006 -0.00002 0.00004 2.02912 R11 2.51154 -0.00009 -0.00009 0.00001 -0.00004 2.51149 R12 2.03039 0.00002 -0.00005 0.00002 -0.00002 2.03037 R13 2.05778 -0.00009 0.00011 0.00007 0.00017 2.05795 R14 2.05846 0.00005 0.00020 -0.00008 0.00012 2.05858 R15 2.84474 -0.00004 -0.00036 0.00008 -0.00033 2.84441 R16 2.84440 0.00018 0.00018 -0.00013 0.00007 2.84447 R17 2.02832 -0.00002 -0.00010 -0.00003 -0.00012 2.02820 R18 2.03050 0.00001 -0.00003 0.00002 0.00000 2.03050 R19 2.78947 0.00002 0.00014 -0.00018 -0.00002 2.78945 R20 2.02914 -0.00001 -0.00001 -0.00003 -0.00004 2.02910 R21 2.51091 0.00000 -0.00008 -0.00009 -0.00013 2.51079 R22 2.03045 0.00000 0.00001 -0.00002 -0.00001 2.03044 A1 1.86771 -0.00001 0.00035 -0.00010 0.00025 1.86796 A2 1.95303 0.00005 -0.00088 0.00035 -0.00054 1.95249 A3 1.95384 0.00002 -0.00146 0.00046 -0.00101 1.95284 A4 1.95163 0.00000 0.00082 -0.00027 0.00055 1.95218 A5 1.95036 0.00002 0.00154 -0.00046 0.00108 1.95144 A6 1.78906 -0.00009 -0.00039 0.00002 -0.00036 1.78870 A7 2.15911 0.00004 0.00011 0.00001 0.00011 2.15921 A8 1.91241 0.00009 0.00056 -0.00013 0.00045 1.91286 A9 1.64723 -0.00003 0.01722 0.00279 0.01999 1.66723 A10 2.21166 -0.00013 -0.00066 0.00012 -0.00056 2.21111 A11 1.60557 -0.00008 -0.00412 -0.00153 -0.00566 1.59990 A12 1.45903 0.00009 -0.01308 -0.00048 -0.01355 1.44548 A13 2.20614 0.00000 0.00009 -0.00005 0.00006 2.20620 A14 1.90523 -0.00005 -0.00035 0.00015 -0.00024 1.90499 A15 2.17180 0.00005 0.00026 -0.00010 0.00018 2.17198 A16 2.16014 -0.00006 -0.00011 -0.00004 -0.00014 2.16001 A17 1.91286 0.00013 0.00039 0.00007 0.00043 1.91330 A18 2.21018 -0.00007 -0.00028 -0.00003 -0.00030 2.20988 A19 1.90521 -0.00008 -0.00020 -0.00011 -0.00029 1.90492 A20 2.17164 0.00007 0.00031 0.00006 0.00036 2.17200 A21 2.20633 0.00001 -0.00012 0.00005 -0.00007 2.20626 A22 1.86538 -0.00010 -0.00105 0.00031 -0.00076 1.86462 A23 1.94584 0.00006 0.00065 -0.00068 -0.00008 1.94576 A24 1.95818 0.00004 0.00043 0.00011 0.00061 1.95879 A25 1.95381 0.00003 0.00005 0.00016 0.00020 1.95402 A26 1.95327 0.00003 -0.00010 0.00024 0.00015 1.95342 A27 1.78933 -0.00006 0.00012 -0.00017 -0.00006 1.78927 A28 2.43237 -0.00010 -0.00259 0.00076 -0.00185 2.43052 A29 2.15694 0.00000 0.00000 -0.00011 -0.00014 2.15679 A30 1.91255 0.00002 0.00009 0.00007 0.00021 1.91276 A31 2.21359 -0.00001 -0.00007 0.00003 -0.00006 2.21352 A32 2.20600 0.00005 0.00010 0.00007 0.00020 2.20620 A33 1.90493 -0.00007 0.00000 -0.00008 -0.00015 1.90477 A34 2.17225 0.00002 -0.00010 0.00002 -0.00005 2.17221 A35 2.16120 -0.00010 -0.00011 -0.00005 -0.00017 2.16104 A36 1.91261 0.00012 -0.00024 0.00017 -0.00006 1.91255 A37 2.20937 -0.00002 0.00035 -0.00012 0.00022 2.20959 A38 1.90534 0.00000 0.00004 0.00001 0.00006 1.90541 A39 2.17255 -0.00004 -0.00027 0.00002 -0.00026 2.17228 A40 2.20530 0.00004 0.00023 -0.00003 0.00020 2.20549 D1 -1.03886 -0.00003 -0.00384 0.00083 -0.00300 -1.04187 D2 2.10121 -0.00001 -0.00266 0.00033 -0.00233 2.09887 D3 -2.70280 0.00008 -0.01051 0.00079 -0.00973 -2.71253 D4 1.05624 -0.00001 -0.00343 0.00075 -0.00268 1.05357 D5 -2.08687 0.00001 -0.00226 0.00025 -0.00200 -2.08887 D6 -0.60769 0.00010 -0.01011 0.00072 -0.00940 -0.61709 D7 -3.13530 -0.00003 -0.00144 0.00010 -0.00134 -3.13664 D8 0.00477 -0.00001 -0.00027 -0.00040 -0.00067 0.00410 D9 1.48395 0.00008 -0.00812 0.00006 -0.00806 1.47588 D10 1.04122 0.00000 0.00190 -0.00076 0.00113 1.04235 D11 -2.10061 -0.00001 0.00286 -0.00051 0.00235 -2.09826 D12 -1.05357 -0.00002 0.00139 -0.00063 0.00076 -1.05281 D13 2.08779 -0.00002 0.00235 -0.00038 0.00198 2.08976 D14 3.13709 0.00001 -0.00010 -0.00011 -0.00020 3.13689 D15 -0.00474 0.00001 0.00087 0.00014 0.00101 -0.00372 D16 -3.13926 -0.00002 -0.00017 0.00023 0.00006 -3.13920 D17 -0.00319 0.00000 -0.00037 0.00050 0.00013 -0.00306 D18 0.00075 0.00000 0.00104 -0.00028 0.00076 0.00151 D19 3.13683 0.00002 0.00085 -0.00002 0.00083 3.13766 D20 1.53147 -0.00001 -0.01389 -0.00258 -0.01647 1.51500 D21 -1.61564 0.00001 -0.01408 -0.00232 -0.01640 -1.63204 D22 0.01301 -0.00001 -0.03381 -0.00660 -0.04048 -0.02748 D23 -2.15167 -0.00004 -0.03513 -0.00669 -0.04182 -2.19349 D24 1.91958 0.00009 -0.03544 -0.00701 -0.04263 1.87695 D25 0.00005 0.00001 0.00096 -0.00041 0.00055 0.00060 D26 -3.13843 -0.00001 0.00109 -0.00005 0.00105 -3.13739 D27 3.13625 0.00003 0.00077 -0.00015 0.00062 3.13687 D28 -0.00223 0.00001 0.00091 0.00021 0.00112 -0.00111 D29 0.00311 -0.00001 -0.00112 0.00013 -0.00098 0.00213 D30 3.14152 0.00000 -0.00126 -0.00024 -0.00149 3.14002 D31 -3.13873 -0.00001 -0.00011 0.00039 0.00028 -3.13845 D32 -0.00032 0.00000 -0.00026 0.00002 -0.00023 -0.00055 D33 -2.38052 0.00004 0.03459 0.00548 0.04005 -2.34047 D34 -0.24028 0.00005 0.03435 0.00546 0.03975 -0.20053 D35 1.75545 0.00004 0.03516 0.00490 0.04000 1.79545 D36 -1.03322 0.00003 -0.00009 0.00056 0.00052 -1.03270 D37 2.09319 0.00008 0.00077 -0.00007 0.00079 2.09397 D38 1.05544 -0.00003 -0.00095 0.00059 -0.00037 1.05507 D39 -2.10134 0.00002 -0.00009 -0.00003 -0.00010 -2.10144 D40 -3.13143 -0.00001 -0.00097 0.00085 -0.00013 -3.13156 D41 -0.00503 0.00004 -0.00011 0.00023 0.00014 -0.00489 D42 1.05599 -0.00005 -0.00089 0.00040 -0.00048 1.05551 D43 -2.08710 -0.00006 -0.00083 0.00083 0.00000 -2.08711 D44 -1.04087 0.00002 0.00022 -0.00024 -0.00003 -1.04090 D45 2.09922 0.00001 0.00028 0.00018 0.00045 2.09966 D46 -3.13756 0.00000 0.00015 -0.00045 -0.00031 -3.13786 D47 0.00253 0.00000 0.00021 -0.00003 0.00017 0.00270 D48 -3.13935 -0.00002 -0.00024 0.00059 0.00033 -3.13902 D49 0.00557 -0.00006 -0.00001 -0.00034 -0.00037 0.00520 D50 -0.01356 0.00004 0.00065 -0.00006 0.00061 -0.01295 D51 3.13135 0.00000 0.00089 -0.00099 -0.00009 3.13126 D52 -0.00396 0.00006 0.00015 0.00033 0.00049 -0.00347 D53 3.13743 0.00003 0.00005 0.00062 0.00067 3.13810 D54 3.14088 0.00002 0.00038 -0.00058 -0.00019 3.14069 D55 -0.00092 -0.00001 0.00027 -0.00029 -0.00001 -0.00093 D56 0.00056 -0.00003 -0.00022 -0.00017 -0.00039 0.00017 D57 -3.14082 0.00000 -0.00012 -0.00046 -0.00058 -3.14140 D58 3.14060 -0.00004 -0.00016 0.00027 0.00010 3.14070 D59 -0.00078 -0.00001 -0.00006 -0.00003 -0.00008 -0.00087 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.089239 0.001800 NO RMS Displacement 0.023949 0.001200 NO Predicted change in Energy=-1.632277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769206 -0.922964 0.168822 2 1 0 -0.479642 0.065869 0.522540 3 1 0 -1.855628 -0.972513 0.215078 4 6 0 -0.254374 -1.194917 -1.219846 5 1 0 -0.506479 -0.598519 -2.076311 6 6 0 0.537999 -2.261843 -1.200576 7 1 0 1.050086 -2.691139 -2.041971 8 6 0 -0.124610 -2.018389 0.975169 9 1 0 -0.263029 -2.141174 2.032872 10 6 0 0.619933 -2.779256 0.179529 11 1 0 1.198678 -3.635135 0.474335 12 6 0 -3.589321 -4.094844 -1.578429 13 1 0 -2.732932 -3.603423 -2.037855 14 1 0 -3.503423 -5.156648 -1.806216 15 6 0 -3.641434 -3.839690 -0.095929 16 1 0 -2.855173 -4.113325 0.581449 17 6 0 -4.778304 -3.223564 0.210518 18 1 0 -5.091326 -2.913034 1.190377 19 6 0 -4.897448 -3.522026 -2.054236 20 1 0 -5.214505 -3.527831 -3.080093 21 6 0 -5.568868 -3.026434 -1.020361 22 1 0 -6.533431 -2.554278 -1.054369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089383 0.000000 3 H 1.088535 1.751030 0.000000 4 C 1.505791 2.162460 2.161593 0.000000 5 H 2.283618 2.682565 2.685244 1.073676 0.000000 6 C 2.318756 3.069684 3.065273 1.329119 2.150464 7 H 3.365095 4.064219 4.060926 2.148531 2.608282 8 C 1.505209 2.162187 2.160560 2.347985 3.387238 9 H 2.283623 2.683107 2.684496 3.387573 4.395957 10 C 2.318542 3.069439 3.064961 2.287530 3.333652 11 H 3.364784 4.064051 4.060241 3.307003 4.316757 12 C 4.589853 5.603187 3.996412 4.433964 4.687866 13 H 3.988797 5.009655 3.573102 3.551519 3.740056 14 H 5.413020 6.468465 4.930298 5.157079 5.461791 15 C 4.102082 5.062887 3.392128 4.441868 4.924941 16 H 3.834047 4.807523 3.316326 4.304175 4.993387 17 C 4.622485 5.421828 3.689077 5.160164 5.510802 18 H 4.866690 5.530596 3.896995 5.670732 6.086793 19 C 5.360923 6.247381 4.571922 5.260207 5.275224 20 H 6.091097 6.950725 5.354424 5.788429 5.635065 21 C 5.373592 6.151674 4.419621 5.624775 5.712931 22 H 6.114219 6.782343 5.098560 6.426648 6.418217 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 C 2.287397 3.306907 0.000000 9 H 3.333375 4.316373 1.073765 0.000000 10 C 1.476184 2.264478 1.329024 2.149802 0.000000 11 H 2.264454 2.691655 2.148440 2.607210 1.074423 12 C 4.531825 4.869226 4.778781 5.284178 4.747526 13 H 3.633162 3.891465 4.288821 4.980904 4.103382 14 H 5.007973 5.183508 5.385271 5.859337 5.157251 15 C 4.601903 5.207361 4.102736 4.339398 4.399960 16 H 4.256432 4.914875 3.464065 3.565840 3.744013 17 C 5.583832 6.271149 4.867649 4.988011 5.416579 18 H 6.150610 6.943648 5.051234 4.961655 5.801567 19 C 5.644545 6.005304 5.849632 6.331591 5.998575 20 H 6.182768 6.404908 6.680613 7.251369 6.725040 21 C 6.157183 6.705719 5.885426 6.185292 6.308889 22 H 7.078984 7.648779 6.743826 7.001404 7.262488 11 12 13 14 15 11 H 0.000000 12 C 5.229733 0.000000 13 H 4.665797 1.089022 0.000000 14 H 5.442947 1.089354 1.749234 0.000000 15 C 4.877882 1.505199 2.156913 2.162985 0.000000 16 H 4.083363 2.281313 2.671272 2.685088 1.073277 17 C 5.996942 2.318003 3.063172 3.070725 1.328907 18 H 6.371679 3.364369 4.057110 4.066301 2.148362 19 C 6.600698 1.505227 2.166108 2.162592 2.348072 20 H 7.333103 2.284233 2.692616 2.683954 3.387778 21 C 6.957321 2.317659 3.067694 3.069437 2.287129 22 H 7.955545 3.363891 4.063464 4.064301 3.306741 16 17 18 19 20 16 H 0.000000 17 C 2.151208 0.000000 18 H 2.609956 1.074493 0.000000 19 C 3.386348 2.287441 3.306958 0.000000 20 H 4.395013 3.333312 4.316256 1.073752 0.000000 21 C 3.333357 1.476114 2.264567 1.328652 2.149295 22 H 4.316956 2.264587 2.692073 2.147722 2.605941 21 22 21 C 0.000000 22 H 1.074462 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.036526 0.726776 1.067202 2 1 0 -2.664572 1.202375 1.819609 3 1 0 -1.008437 1.011203 1.284095 4 6 0 -2.213214 -0.768544 1.052806 5 1 0 -2.017942 -1.399877 1.899014 6 6 0 -2.638340 -1.155730 -0.145489 7 1 0 -2.853498 -2.163135 -0.450968 8 6 0 -2.441621 1.115766 -0.329308 9 1 0 -2.445702 2.127305 -0.689507 10 6 0 -2.782377 0.029012 -1.014257 11 1 0 -3.115186 -0.002972 -2.035335 12 6 0 1.853933 -0.944415 -0.704298 13 1 0 0.975313 -1.476217 -0.342106 14 1 0 2.130926 -1.402234 -1.653176 15 6 0 1.585822 0.529755 -0.847703 16 1 0 0.820221 0.934913 -1.481444 17 6 0 2.418056 1.211974 -0.067988 18 1 0 2.459679 2.280238 0.039789 19 6 0 2.986759 -0.975119 0.286393 20 1 0 3.452419 -1.878071 0.633928 21 6 0 3.300409 0.265824 0.642763 22 1 0 4.069385 0.554675 1.335374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5464148 0.5644495 0.5437099 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.4514690419 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006025 0.000462 -0.001419 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606312083 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0006 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 0.000237766 0.000142275 -0.000116647 2 1 -0.000109953 -0.000008459 -0.000002967 3 1 -0.000123347 -0.000110870 -0.000008580 4 6 -0.000281886 -0.000136455 0.000284856 5 1 0.000003174 -0.000071880 -0.000062032 6 6 0.000161962 0.000020085 -0.000020003 7 1 -0.000037802 0.000001545 -0.000012128 8 6 0.000139744 -0.000088894 -0.000078390 9 1 0.000003388 0.000007717 0.000002993 10 6 -0.000035284 0.000031077 0.000019919 11 1 -0.000010749 -0.000027627 0.000014530 12 6 0.000228094 0.000042400 0.000046977 13 1 -0.000116138 0.000004950 -0.000067713 14 1 0.000029201 -0.000022540 0.000004600 15 6 0.000431774 0.000144325 0.000041719 16 1 0.000010948 -0.000009791 0.000005970 17 6 -0.000381528 -0.000044882 0.000030380 18 1 -0.000007773 -0.000003531 0.000005518 19 6 -0.000049066 0.000075452 -0.000039411 20 1 -0.000000310 -0.000015822 -0.000008423 21 6 -0.000078595 0.000067101 -0.000043376 22 1 -0.000013618 0.000003825 0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431774 RMS 0.000112846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379599 RMS 0.000067083 Search for a local minimum. Step number 42 out of a maximum of 132 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 32 33 34 35 36 37 38 39 40 41 42 DE= -9.05D-06 DEPred=-1.63D-06 R= 5.55D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D+00 3.5797D-01 Trust test= 5.55D+00 RLast= 1.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00035 0.00090 0.00657 0.01167 0.01314 Eigenvalues --- 0.01325 0.01614 0.01835 0.01884 0.02090 Eigenvalues --- 0.02142 0.02300 0.03005 0.03899 0.04997 Eigenvalues --- 0.05378 0.05636 0.06094 0.06334 0.08103 Eigenvalues --- 0.08175 0.08783 0.11272 0.11859 0.15801 Eigenvalues --- 0.15914 0.15968 0.16007 0.16016 0.16038 Eigenvalues --- 0.16185 0.17529 0.19500 0.21600 0.23380 Eigenvalues --- 0.24846 0.28256 0.29337 0.30452 0.31260 Eigenvalues --- 0.32071 0.32289 0.32588 0.33594 0.34817 Eigenvalues --- 0.34959 0.34970 0.35038 0.35119 0.35136 Eigenvalues --- 0.35312 0.35578 0.35748 0.39160 0.42516 Eigenvalues --- 0.48485 0.49477 0.50000 0.50000 0.50000 Eigenvalues --- 0.50006 0.52293 0.55675 0.58885 0.68484 Eigenvalues --- 1.55966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.15349972D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21545 -1.36320 -0.74040 0.93235 -0.04421 Iteration 1 RMS(Cart)= 0.02074011 RMS(Int)= 0.00013627 Iteration 2 RMS(Cart)= 0.00022572 RMS(Int)= 0.00006325 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.48070 -0.00011 -0.01676 -0.00260 -0.01947 -0.50017 Y4 -2.25807 -0.00004 -0.01830 -0.00297 -0.02120 -2.27927 Z4 -2.30517 0.00006 -0.00023 -0.00022 -0.00041 -2.30558 X8 -0.23548 0.00007 -0.01279 -0.00095 -0.01372 -0.24920 Y8 -3.81420 -0.00004 -0.00050 -0.00008 -0.00065 -3.81485 Z8 1.84280 -0.00004 0.00490 0.00093 0.00578 1.84858 X15 -6.88131 0.00038 0.01803 0.00318 0.02121 -6.86011 Y15 -7.25596 0.00000 0.02101 0.00475 0.02556 -7.23040 Z15 -0.18128 0.00004 -0.01313 -0.00157 -0.01451 -0.19579 X17 -9.02969 -0.00033 0.01152 0.00037 0.01198 -9.01770 Y17 -6.09165 0.00008 -0.00220 -0.00170 -0.00371 -6.09536 Z17 0.39782 -0.00005 0.00846 0.00086 0.00913 0.40695 R1 2.05864 -0.00004 0.00001 -0.00007 -0.00005 2.05858 R2 2.05703 0.00013 -0.00001 0.00008 0.00007 2.05710 R3 2.84553 -0.00012 -0.00064 0.00002 -0.00059 2.84494 R4 2.84443 0.00005 0.00010 -0.00009 -0.00004 2.84439 R5 2.02895 0.00001 0.00010 -0.00003 0.00007 2.02903 R6 2.51167 0.00005 0.00019 -0.00006 0.00012 2.51180 R7 6.71140 -0.00011 -0.05567 -0.00786 -0.06347 6.64792 R8 2.03044 -0.00001 -0.00006 0.00000 -0.00006 2.03038 R9 2.78958 -0.00001 0.00039 -0.00011 0.00032 2.78991 R10 2.02912 0.00000 0.00005 0.00000 0.00005 2.02917 R11 2.51149 -0.00005 -0.00006 0.00001 -0.00002 2.51147 R12 2.03037 0.00002 -0.00001 -0.00001 -0.00002 2.03035 R13 2.05795 -0.00014 -0.00002 -0.00009 -0.00005 2.05790 R14 2.05858 0.00002 0.00014 -0.00001 0.00013 2.05871 R15 2.84441 0.00003 -0.00038 0.00021 -0.00021 2.84420 R16 2.84447 0.00017 0.00024 0.00006 0.00031 2.84478 R17 2.02820 0.00001 -0.00012 0.00004 -0.00008 2.02812 R18 2.03050 0.00001 0.00000 -0.00003 -0.00003 2.03047 R19 2.78945 0.00006 0.00015 0.00010 0.00027 2.78972 R20 2.02910 0.00001 -0.00003 0.00004 0.00001 2.02911 R21 2.51079 0.00008 -0.00006 0.00000 -0.00001 2.51078 R22 2.03044 0.00001 -0.00001 0.00003 0.00002 2.03046 A1 1.86796 0.00000 0.00027 -0.00003 0.00024 1.86820 A2 1.95249 0.00005 0.00011 0.00019 0.00029 1.95278 A3 1.95284 0.00000 -0.00033 0.00013 -0.00022 1.95261 A4 1.95218 -0.00003 0.00017 -0.00025 -0.00009 1.95209 A5 1.95144 0.00000 0.00023 -0.00016 0.00007 1.95151 A6 1.78870 -0.00002 -0.00047 0.00011 -0.00031 1.78839 A7 2.15921 0.00005 0.00050 -0.00004 0.00046 2.15967 A8 1.91286 0.00002 0.00063 -0.00010 0.00052 1.91338 A9 1.66723 -0.00007 0.01499 0.00145 0.01649 1.68372 A10 2.21111 -0.00008 -0.00113 0.00013 -0.00098 2.21013 A11 1.59990 -0.00008 -0.00702 -0.00216 -0.00923 1.59068 A12 1.44548 0.00015 -0.00681 0.00057 -0.00625 1.43923 A13 2.20620 -0.00002 -0.00006 -0.00003 -0.00009 2.20612 A14 1.90499 -0.00001 -0.00035 0.00002 -0.00033 1.90466 A15 2.17198 0.00003 0.00041 0.00001 0.00042 2.17240 A16 2.16001 -0.00002 -0.00025 0.00008 -0.00015 2.15986 A17 1.91330 0.00003 0.00055 -0.00013 0.00038 1.91368 A18 2.20988 -0.00001 -0.00030 0.00005 -0.00023 2.20965 A19 1.90492 -0.00002 -0.00037 0.00009 -0.00026 1.90466 A20 2.17200 0.00002 0.00048 -0.00008 0.00040 2.17240 A21 2.20626 0.00000 -0.00012 -0.00001 -0.00014 2.20612 A22 1.86462 -0.00005 -0.00088 0.00040 -0.00059 1.86403 A23 1.94576 0.00004 0.00013 -0.00027 -0.00010 1.94566 A24 1.95879 0.00000 0.00057 -0.00053 0.00017 1.95896 A25 1.95402 0.00000 0.00021 0.00005 0.00027 1.95428 A26 1.95342 0.00002 0.00014 0.00009 0.00023 1.95365 A27 1.78927 -0.00001 -0.00009 0.00023 0.00007 1.78933 A28 2.43052 -0.00009 -0.00028 0.00035 0.00039 2.43091 A29 2.15679 0.00002 -0.00005 0.00014 0.00003 2.15683 A30 1.91276 -0.00004 0.00029 -0.00033 0.00008 1.91284 A31 2.21352 0.00003 -0.00023 0.00018 -0.00011 2.21341 A32 2.20620 0.00003 0.00025 -0.00017 0.00011 2.20632 A33 1.90477 -0.00006 -0.00026 0.00025 -0.00008 1.90469 A34 2.17221 0.00002 0.00002 -0.00009 -0.00003 2.17218 A35 2.16104 -0.00007 -0.00030 0.00014 -0.00016 2.16088 A36 1.91255 0.00012 0.00000 -0.00012 -0.00011 1.91244 A37 2.20959 -0.00005 0.00029 -0.00002 0.00027 2.20986 A38 1.90541 -0.00001 0.00007 -0.00003 0.00004 1.90545 A39 2.17228 0.00000 -0.00033 0.00010 -0.00023 2.17205 A40 2.20549 0.00000 0.00026 -0.00007 0.00019 2.20568 D1 -1.04187 0.00000 -0.00109 0.00037 -0.00071 -1.04258 D2 2.09887 0.00000 -0.00085 0.00091 0.00006 2.09893 D3 -2.71253 0.00014 -0.00285 0.00201 -0.00082 -2.71335 D4 1.05357 0.00001 -0.00055 0.00030 -0.00026 1.05331 D5 -2.08887 0.00001 -0.00032 0.00084 0.00051 -2.08837 D6 -0.61709 0.00015 -0.00232 0.00194 -0.00037 -0.61746 D7 -3.13664 -0.00002 -0.00047 0.00006 -0.00041 -3.13705 D8 0.00410 -0.00001 -0.00023 0.00060 0.00036 0.00446 D9 1.47588 0.00012 -0.00224 0.00170 -0.00052 1.47537 D10 1.04235 -0.00003 0.00019 -0.00043 -0.00025 1.04211 D11 -2.09826 -0.00003 0.00086 -0.00084 0.00002 -2.09824 D12 -1.05281 -0.00002 -0.00008 -0.00038 -0.00045 -1.05326 D13 2.08976 -0.00003 0.00059 -0.00078 -0.00019 2.08958 D14 3.13689 0.00002 -0.00012 -0.00007 -0.00019 3.13669 D15 -0.00372 0.00001 0.00055 -0.00048 0.00007 -0.00366 D16 -3.13920 -0.00002 -0.00026 -0.00045 -0.00071 -3.13990 D17 -0.00306 0.00001 -0.00013 -0.00050 -0.00062 -0.00368 D18 0.00151 -0.00001 -0.00001 0.00011 0.00009 0.00160 D19 3.13766 0.00002 0.00012 0.00006 0.00017 3.13783 D20 1.51500 0.00001 -0.01384 -0.00221 -0.01607 1.49893 D21 -1.63204 0.00004 -0.01371 -0.00225 -0.01599 -1.64803 D22 -0.02748 0.00002 -0.02799 -0.01017 -0.03839 -0.06587 D23 -2.19349 -0.00002 -0.02921 -0.00998 -0.03920 -2.23269 D24 1.87695 0.00006 -0.02950 -0.01037 -0.03994 1.83701 D25 0.00060 0.00000 0.00050 0.00018 0.00068 0.00128 D26 -3.13739 -0.00002 0.00080 -0.00016 0.00064 -3.13674 D27 3.13687 0.00003 0.00063 0.00014 0.00076 3.13763 D28 -0.00111 0.00000 0.00093 -0.00020 0.00072 -0.00039 D29 0.00213 -0.00001 -0.00065 0.00021 -0.00043 0.00170 D30 3.14002 0.00001 -0.00095 0.00057 -0.00039 3.13963 D31 -3.13845 -0.00002 0.00004 -0.00021 -0.00016 -3.13861 D32 -0.00055 0.00000 -0.00026 0.00014 -0.00012 -0.00067 D33 -2.34047 0.00004 0.02031 0.00987 0.03019 -2.31028 D34 -0.20053 0.00004 0.02007 0.01003 0.03007 -0.17046 D35 1.79545 0.00006 0.02038 0.00982 0.03019 1.82565 D36 -1.03270 0.00002 0.00039 -0.00118 -0.00068 -1.03338 D37 2.09397 0.00006 0.00104 -0.00170 -0.00047 2.09350 D38 1.05507 -0.00001 -0.00050 -0.00082 -0.00132 1.05375 D39 -2.10144 0.00003 0.00015 -0.00134 -0.00111 -2.10255 D40 -3.13156 0.00000 -0.00029 -0.00055 -0.00088 -3.13244 D41 -0.00489 0.00005 0.00036 -0.00107 -0.00067 -0.00556 D42 1.05551 -0.00004 -0.00083 0.00137 0.00048 1.05599 D43 -2.08711 -0.00006 -0.00030 0.00097 0.00058 -2.08652 D44 -1.04090 0.00001 -0.00020 0.00116 0.00095 -1.03995 D45 2.09966 -0.00001 0.00033 0.00077 0.00105 2.10072 D46 -3.13786 0.00001 -0.00046 0.00093 0.00048 -3.13738 D47 0.00270 -0.00002 0.00007 0.00053 0.00059 0.00329 D48 -3.13902 -0.00003 0.00021 -0.00013 0.00005 -3.13897 D49 0.00520 -0.00005 -0.00063 0.00120 0.00052 0.00572 D50 -0.01295 0.00002 0.00089 -0.00067 0.00027 -0.01268 D51 3.13126 -0.00001 0.00005 0.00066 0.00073 3.13200 D52 -0.00347 0.00004 0.00069 -0.00086 -0.00013 -0.00360 D53 3.13810 0.00001 0.00094 -0.00119 -0.00024 3.13786 D54 3.14069 0.00002 -0.00013 0.00043 0.00032 3.14101 D55 -0.00093 -0.00001 0.00012 0.00010 0.00021 -0.00072 D56 0.00017 -0.00001 -0.00043 0.00013 -0.00031 -0.00014 D57 -3.14140 0.00002 -0.00069 0.00047 -0.00020 3.14159 D58 3.14070 -0.00004 0.00011 -0.00028 -0.00021 3.14050 D59 -0.00087 -0.00001 -0.00014 0.00006 -0.00009 -0.00096 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.078428 0.001800 NO RMS Displacement 0.020809 0.001200 NO Predicted change in Energy=-2.239620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764878 -0.917762 0.170301 2 1 0 -0.456854 0.068182 0.516319 3 1 0 -1.851626 -0.949750 0.224586 4 6 0 -0.264676 -1.206135 -1.220061 5 1 0 -0.513440 -0.611350 -2.078672 6 6 0 0.510406 -2.285768 -1.200763 7 1 0 1.008583 -2.728171 -2.043676 8 6 0 -0.131873 -2.018734 0.978229 9 1 0 -0.264312 -2.133034 2.037673 10 6 0 0.594674 -2.796170 0.181991 11 1 0 1.161984 -3.659218 0.478090 12 6 0 -3.585780 -4.070348 -1.588089 13 1 0 -2.738766 -3.565328 -2.050075 14 1 0 -3.488020 -5.129366 -1.824235 15 6 0 -3.630212 -3.826165 -0.103607 16 1 0 -2.836093 -4.095425 0.566253 17 6 0 -4.771962 -3.225526 0.215351 18 1 0 -5.081544 -2.925464 1.199540 19 6 0 -4.904424 -3.510435 -2.050560 20 1 0 -5.228845 -3.513536 -3.074130 21 6 0 -5.573976 -3.029732 -1.008484 22 1 0 -6.544354 -2.568964 -1.032019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089354 0.000000 3 H 1.088573 1.751195 0.000000 4 C 1.505480 2.162368 2.161284 0.000000 5 H 2.283635 2.683085 2.685191 1.073715 0.000000 6 C 2.318967 3.070024 3.065251 1.329185 2.150037 7 H 3.365181 4.064563 4.060615 2.148516 2.607434 8 C 1.505185 2.161987 2.160614 2.347431 3.386881 9 H 2.283536 2.682712 2.684588 3.387031 4.395667 10 C 2.318823 3.069528 3.065203 2.287454 3.333460 11 H 3.364984 4.063940 4.060459 3.307067 4.316662 12 C 4.581290 5.598763 4.003900 4.401010 4.652377 13 H 3.979436 4.999590 3.578037 3.517930 3.698497 14 H 5.397341 6.456057 4.934029 5.113385 5.415287 15 C 4.091939 5.061664 3.397770 4.408838 4.893892 16 H 3.813693 4.795716 3.313787 4.260411 4.952688 17 C 4.624341 5.436843 3.702379 5.143343 5.498315 18 H 4.870709 5.551258 3.909776 5.657984 6.080244 19 C 5.365633 6.259094 4.588352 5.246598 5.261770 20 H 6.098473 6.963615 5.372163 5.779675 5.625715 21 C 5.383064 6.173090 4.438770 5.617735 5.709895 22 H 6.129795 6.812456 5.120802 6.428610 6.426481 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 C 2.287321 3.306939 0.000000 9 H 3.333315 4.316464 1.073791 0.000000 10 C 1.476354 2.264849 1.329011 2.149689 0.000000 11 H 2.264832 2.692524 2.148347 2.606886 1.074414 12 C 4.484806 4.808032 4.767031 5.285025 4.715179 13 H 3.593845 3.839726 4.284678 4.988394 4.084794 14 H 4.945925 5.102287 5.365963 5.855308 5.112449 15 C 4.552064 5.146637 4.083571 4.333711 4.357994 16 H 4.194790 4.843826 3.434411 3.553888 3.688616 17 C 5.549049 6.226176 4.854767 4.983303 5.383888 18 H 6.118870 6.902682 5.036902 4.953397 5.768152 19 C 5.616258 5.964532 5.846023 6.335735 5.977838 20 H 6.160838 6.370569 6.680956 7.258300 6.710463 21 C 6.132713 6.670281 5.880955 6.186734 6.286814 22 H 7.062458 7.622051 6.742683 7.003712 7.245079 11 12 13 14 15 11 H 0.000000 12 C 5.194169 0.000000 13 H 4.649331 1.088995 0.000000 14 H 5.393011 1.089423 1.748886 0.000000 15 C 4.830257 1.505087 2.156722 2.163126 0.000000 16 H 4.022770 2.281194 2.671263 2.684860 1.073236 17 C 5.955572 2.318005 3.062925 3.071323 1.328945 18 H 6.327759 3.364364 4.056850 4.066905 2.148446 19 C 6.574003 1.505392 2.166354 2.162953 2.348176 20 H 7.313152 2.284299 2.692929 2.683956 3.387827 21 C 6.926711 2.317703 3.067604 3.070037 2.287210 22 H 7.928224 3.364005 4.063457 4.065027 3.306770 16 17 18 19 20 16 H 0.000000 17 C 2.151149 0.000000 18 H 2.609964 1.074479 0.000000 19 C 3.386431 2.287591 3.307070 0.000000 20 H 4.395024 3.333523 4.316455 1.073757 0.000000 21 C 3.333391 1.476257 2.264670 1.328646 2.149436 22 H 4.316915 2.264593 2.691981 2.147828 2.606338 21 22 21 C 0.000000 22 H 1.074474 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.045336 0.725667 1.073348 2 1 0 -2.687204 1.189347 1.821478 3 1 0 -1.023244 1.022555 1.301768 4 6 0 -2.201864 -0.771469 1.049804 5 1 0 -2.006352 -1.404889 1.894445 6 6 0 -2.609470 -1.158906 -0.154555 7 1 0 -2.807266 -2.167773 -0.466753 8 6 0 -2.441789 1.115862 -0.325278 9 1 0 -2.456020 2.129058 -0.680609 10 6 0 -2.761295 0.028234 -1.019002 11 1 0 -3.083827 -0.002733 -2.043395 12 6 0 1.839034 -0.950550 -0.684545 13 1 0 0.966872 -1.480104 -0.303999 14 1 0 2.103521 -1.419258 -1.631751 15 6 0 1.565107 0.521049 -0.841541 16 1 0 0.790190 0.916850 -1.469778 17 6 0 2.405826 1.214561 -0.081063 18 1 0 2.446021 2.284096 0.013721 19 6 0 2.985828 -0.966856 0.290547 20 1 0 3.458802 -1.864605 0.641682 21 6 0 3.300672 0.278966 0.628337 22 1 0 4.078231 0.578104 1.306873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5512149 0.5686166 0.5471469 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.0023821214 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001561 -0.000048 -0.001064 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606319967 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0006 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 0.000258439 0.000069098 -0.000018660 2 1 -0.000124436 0.000011753 -0.000010008 3 1 -0.000092045 -0.000106930 -0.000009114 4 6 -0.000217334 -0.000195067 -0.000085930 5 1 -0.000024374 -0.000028009 -0.000004556 6 6 0.000139474 0.000091428 0.000179234 7 1 -0.000000451 -0.000001862 -0.000006011 8 6 0.000136459 -0.000093445 0.000104765 9 1 0.000012309 0.000016386 -0.000007931 10 6 -0.000064730 0.000056710 -0.000105410 11 1 -0.000007001 -0.000032801 -0.000008438 12 6 0.000156904 -0.000031077 -0.000063336 13 1 -0.000140082 0.000032125 -0.000049244 14 1 -0.000023951 0.000002960 0.000041292 15 6 0.000353644 0.000166646 0.000135089 16 1 0.000041682 0.000023864 -0.000010580 17 6 -0.000389957 -0.000112892 -0.000106614 18 1 -0.000003847 0.000001454 0.000013925 19 6 0.000071627 0.000043023 -0.000016773 20 1 -0.000017543 0.000006635 -0.000000704 21 6 -0.000052255 0.000081392 0.000052388 22 1 -0.000012532 -0.000001389 -0.000023385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389957 RMS 0.000106278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316852 RMS 0.000063053 Search for a local minimum. Step number 43 out of a maximum of 132 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 33 34 35 36 37 38 39 40 41 42 43 DE= -7.88D-06 DEPred=-2.24D-06 R= 3.52D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6615D-01 Trust test= 3.52D+00 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00063 0.00668 0.01110 0.01315 Eigenvalues --- 0.01399 0.01642 0.01835 0.01853 0.02012 Eigenvalues --- 0.02141 0.02234 0.02965 0.03884 0.05027 Eigenvalues --- 0.05307 0.05544 0.06068 0.06409 0.08111 Eigenvalues --- 0.08160 0.08694 0.10135 0.11850 0.15686 Eigenvalues --- 0.15909 0.15967 0.16007 0.16016 0.16039 Eigenvalues --- 0.16235 0.16830 0.19671 0.21792 0.24083 Eigenvalues --- 0.24820 0.28300 0.29399 0.30356 0.31028 Eigenvalues --- 0.32089 0.32309 0.32589 0.33140 0.34815 Eigenvalues --- 0.34955 0.34967 0.35048 0.35115 0.35144 Eigenvalues --- 0.35313 0.35443 0.35738 0.39419 0.42122 Eigenvalues --- 0.47416 0.49485 0.50000 0.50000 0.50000 Eigenvalues --- 0.50002 0.51223 0.55974 0.58733 0.68729 Eigenvalues --- 1.52145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.20314909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87663 -0.92145 -0.82895 1.13834 -0.26457 Iteration 1 RMS(Cart)= 0.01436950 RMS(Int)= 0.00011586 Iteration 2 RMS(Cart)= 0.00006261 RMS(Int)= 0.00010884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.50017 -0.00012 -0.01617 -0.00041 -0.01669 -0.51685 Y4 -2.27927 -0.00002 -0.01239 -0.00085 -0.01321 -2.29248 Z4 -2.30558 -0.00001 0.00057 0.00008 0.00064 -2.30494 X8 -0.24920 0.00010 -0.01551 0.00163 -0.01396 -0.26316 Y8 -3.81485 -0.00006 -0.00160 0.00008 -0.00156 -3.81641 Z8 1.84858 0.00003 0.00383 0.00008 0.00394 1.85252 X15 -6.86011 0.00032 0.01178 0.00139 0.01327 -6.84683 Y15 -7.23040 0.00002 0.00411 0.00334 0.00716 -7.22324 Z15 -0.19579 0.00006 -0.00968 0.00035 -0.00935 -0.20513 X17 -9.01770 -0.00029 0.01989 -0.00261 0.01737 -9.00033 Y17 -6.09536 0.00006 0.00988 -0.00257 0.00761 -6.08775 Z17 0.40695 -0.00008 0.00528 -0.00051 0.00477 0.41173 R1 2.05858 -0.00003 -0.00019 0.00003 -0.00016 2.05842 R2 2.05710 0.00009 0.00019 -0.00001 0.00018 2.05728 R3 2.84494 -0.00001 -0.00046 0.00000 -0.00044 2.84450 R4 2.84439 0.00003 -0.00012 0.00015 0.00001 2.84440 R5 2.02903 -0.00001 0.00005 0.00001 0.00006 2.02909 R6 2.51180 -0.00001 0.00014 0.00005 0.00022 2.51201 R7 6.64792 -0.00006 -0.05597 0.00025 -0.05559 6.59234 R8 2.03038 0.00001 -0.00004 0.00001 -0.00003 2.03035 R9 2.78991 -0.00009 0.00006 -0.00004 -0.00002 2.78989 R10 2.02917 -0.00001 0.00002 0.00000 0.00001 2.02919 R11 2.51147 -0.00002 0.00001 -0.00008 -0.00012 2.51134 R12 2.03035 0.00002 0.00002 0.00000 0.00002 2.03036 R13 2.05790 -0.00011 -0.00041 0.00032 0.00006 2.05796 R14 2.05871 -0.00001 0.00000 -0.00002 -0.00002 2.05869 R15 2.84420 0.00006 -0.00003 0.00005 0.00010 2.84430 R16 2.84478 0.00007 0.00026 -0.00013 0.00010 2.84488 R17 2.02812 0.00002 0.00002 -0.00008 -0.00006 2.02807 R18 2.03047 0.00001 -0.00002 0.00004 0.00002 2.03049 R19 2.78972 -0.00002 0.00026 -0.00027 -0.00003 2.78969 R20 2.02911 0.00001 0.00002 -0.00004 -0.00002 2.02909 R21 2.51078 0.00008 0.00007 -0.00011 -0.00010 2.51067 R22 2.03046 0.00001 0.00002 -0.00003 -0.00001 2.03045 A1 1.86820 0.00000 0.00003 0.00001 0.00004 1.86825 A2 1.95278 0.00003 0.00108 0.00017 0.00123 1.95402 A3 1.95261 0.00000 0.00095 0.00015 0.00107 1.95369 A4 1.95209 -0.00004 -0.00070 -0.00015 -0.00086 1.95124 A5 1.95151 -0.00001 -0.00128 0.00001 -0.00125 1.95026 A6 1.78839 0.00003 -0.00009 -0.00019 -0.00025 1.78814 A7 2.15967 0.00004 0.00055 -0.00018 0.00039 2.16006 A8 1.91338 -0.00006 0.00022 0.00005 0.00019 1.91357 A9 1.68372 -0.00010 -0.00065 0.00014 -0.00037 1.68335 A10 2.21013 0.00001 -0.00077 0.00012 -0.00058 2.20955 A11 1.59068 -0.00008 -0.00632 -0.00196 -0.00834 1.58234 A12 1.43923 0.00021 0.00786 0.00156 0.00937 1.44860 A13 2.20612 -0.00003 -0.00018 0.00006 -0.00015 2.20597 A14 1.90466 0.00005 -0.00016 0.00008 -0.00002 1.90463 A15 2.17240 -0.00002 0.00035 -0.00014 0.00018 2.17258 A16 2.15986 0.00002 -0.00013 -0.00003 -0.00017 2.15969 A17 1.91368 -0.00004 0.00017 0.00021 0.00038 1.91406 A18 2.20965 0.00003 -0.00004 -0.00018 -0.00022 2.20943 A19 1.90466 0.00002 -0.00014 -0.00015 -0.00031 1.90435 A20 2.17240 -0.00002 0.00022 0.00009 0.00033 2.17272 A21 2.20612 0.00000 -0.00008 0.00005 -0.00002 2.20610 A22 1.86403 -0.00001 0.00009 0.00021 0.00014 1.86417 A23 1.94566 0.00003 -0.00038 -0.00049 -0.00066 1.94501 A24 1.95896 -0.00002 -0.00026 -0.00038 -0.00058 1.95839 A25 1.95428 0.00000 0.00024 0.00025 0.00053 1.95481 A26 1.95365 0.00001 0.00029 0.00039 0.00066 1.95432 A27 1.78933 -0.00001 0.00002 0.00000 -0.00011 1.78923 A28 2.43091 -0.00008 0.00336 -0.00027 0.00393 2.43484 A29 2.15683 0.00001 0.00011 0.00004 0.00008 2.15691 A30 1.91284 -0.00006 0.00004 -0.00018 -0.00001 1.91282 A31 2.21341 0.00005 -0.00015 0.00013 -0.00008 2.21334 A32 2.20632 0.00001 0.00002 0.00004 0.00002 2.20633 A33 1.90469 -0.00003 -0.00005 0.00000 0.00003 1.90472 A34 2.17218 0.00002 0.00003 -0.00004 -0.00005 2.17213 A35 2.16088 -0.00004 -0.00012 -0.00007 -0.00017 2.16071 A36 1.91244 0.00011 0.00002 0.00015 0.00012 1.91256 A37 2.20986 -0.00007 0.00010 -0.00007 0.00005 2.20991 A38 1.90545 -0.00001 -0.00002 0.00002 -0.00003 1.90542 A39 2.17205 0.00003 -0.00006 -0.00005 -0.00009 2.17196 A40 2.20568 -0.00002 0.00008 0.00003 0.00013 2.20581 D1 -1.04258 0.00001 0.00263 -0.00074 0.00189 -1.04069 D2 2.09893 0.00000 0.00251 -0.00013 0.00235 2.10128 D3 -2.71335 0.00018 0.01059 0.00157 0.01221 -2.70114 D4 1.05331 0.00001 0.00293 -0.00072 0.00221 1.05551 D5 -2.08837 -0.00001 0.00281 -0.00012 0.00267 -2.08570 D6 -0.61746 0.00017 0.01089 0.00159 0.01253 -0.60493 D7 -3.13705 -0.00001 0.00103 -0.00089 0.00017 -3.13688 D8 0.00446 -0.00003 0.00091 -0.00028 0.00063 0.00509 D9 1.47537 0.00015 0.00899 0.00143 0.01049 1.48585 D10 1.04211 -0.00003 -0.00173 -0.00023 -0.00195 1.04015 D11 -2.09824 -0.00003 -0.00270 0.00026 -0.00244 -2.10068 D12 -1.05326 -0.00002 -0.00154 -0.00035 -0.00188 -1.05514 D13 2.08958 -0.00002 -0.00251 0.00014 -0.00236 2.08721 D14 3.13669 0.00002 -0.00004 -0.00007 -0.00012 3.13658 D15 -0.00366 0.00002 -0.00101 0.00042 -0.00060 -0.00426 D16 -3.13990 0.00000 -0.00079 -0.00034 -0.00111 -3.14102 D17 -0.00368 0.00003 -0.00051 0.00006 -0.00044 -0.00412 D18 0.00160 -0.00002 -0.00092 0.00029 -0.00063 0.00097 D19 3.13783 0.00001 -0.00064 0.00069 0.00004 3.13786 D20 1.49893 0.00003 -0.00288 -0.00102 -0.00396 1.49497 D21 -1.64803 0.00006 -0.00260 -0.00062 -0.00329 -1.65132 D22 -0.06587 0.00005 -0.00202 -0.00708 -0.00926 -0.07513 D23 -2.23269 0.00003 -0.00170 -0.00662 -0.00839 -2.24108 D24 1.83701 0.00002 -0.00178 -0.00693 -0.00832 1.82869 D25 0.00128 -0.00002 -0.00016 0.00022 0.00004 0.00132 D26 -3.13674 -0.00003 -0.00038 0.00019 -0.00018 -3.13693 D27 3.13763 0.00001 0.00011 0.00061 0.00070 3.13833 D28 -0.00039 0.00000 -0.00010 0.00058 0.00047 0.00008 D29 0.00170 0.00000 0.00076 -0.00040 0.00037 0.00207 D30 3.13963 0.00001 0.00098 -0.00037 0.00060 3.14024 D31 -3.13861 0.00000 -0.00025 0.00011 -0.00013 -3.13873 D32 -0.00067 0.00001 -0.00003 0.00014 0.00010 -0.00057 D33 -2.31028 0.00005 -0.01093 0.00887 -0.00196 -2.31224 D34 -0.17046 0.00006 -0.01080 0.00902 -0.00162 -0.17208 D35 1.82565 0.00005 -0.01118 0.00848 -0.00253 1.82312 D36 -1.03338 0.00001 -0.00099 -0.00044 -0.00136 -1.03475 D37 2.09350 0.00005 -0.00086 -0.00106 -0.00176 2.09174 D38 1.05375 0.00002 -0.00097 -0.00034 -0.00128 1.05247 D39 -2.10255 0.00005 -0.00084 -0.00095 -0.00167 -2.10422 D40 -3.13244 0.00003 -0.00051 0.00025 -0.00030 -3.13274 D41 -0.00556 0.00006 -0.00037 -0.00037 -0.00069 -0.00625 D42 1.05599 -0.00002 0.00096 0.00034 0.00113 1.05712 D43 -2.08652 -0.00005 0.00104 0.00088 0.00171 -2.08481 D44 -1.03995 -0.00001 0.00083 0.00006 0.00090 -1.03906 D45 2.10072 -0.00003 0.00091 0.00061 0.00147 2.10219 D46 -3.13738 -0.00001 0.00039 -0.00043 0.00001 -3.13737 D47 0.00329 -0.00003 0.00047 0.00012 0.00059 0.00388 D48 -3.13897 -0.00003 -0.00011 0.00079 0.00064 -3.13832 D49 0.00572 -0.00007 0.00016 0.00047 0.00055 0.00627 D50 -0.01268 0.00001 0.00003 0.00015 0.00023 -0.01245 D51 3.13200 -0.00003 0.00030 -0.00017 0.00015 3.13215 D52 -0.00360 0.00005 0.00016 -0.00040 -0.00017 -0.00376 D53 3.13786 0.00002 -0.00020 0.00053 0.00034 3.13820 D54 3.14101 0.00001 0.00042 -0.00071 -0.00025 3.14076 D55 -0.00072 -0.00002 0.00006 0.00021 0.00025 -0.00046 D56 -0.00014 -0.00001 -0.00041 0.00015 -0.00029 -0.00044 D57 3.14159 0.00002 -0.00004 -0.00080 -0.00081 3.14077 D58 3.14050 -0.00003 -0.00032 0.00071 0.00030 3.14080 D59 -0.00096 -0.00001 0.00005 -0.00024 -0.00022 -0.00118 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.074010 0.001800 NO RMS Displacement 0.014375 0.001200 NO Predicted change in Energy=-3.489656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777497 -0.924177 0.168895 2 1 0 -0.477844 0.064791 0.513358 3 1 0 -1.864164 -0.964532 0.221099 4 6 0 -0.273506 -1.213128 -1.219724 5 1 0 -0.523998 -0.622112 -2.080473 6 6 0 0.507251 -2.288734 -1.196840 7 1 0 1.008249 -2.730792 -2.038242 8 6 0 -0.139258 -2.019557 0.980311 9 1 0 -0.272583 -2.131947 2.039857 10 6 0 0.592449 -2.795296 0.187259 11 1 0 1.163659 -3.654693 0.486488 12 6 0 -3.580956 -4.050975 -1.595631 13 1 0 -2.733562 -3.542073 -2.052710 14 1 0 -3.485117 -5.107453 -1.843603 15 6 0 -3.623188 -3.822376 -0.108552 16 1 0 -2.829211 -4.100879 0.557638 17 6 0 -4.762771 -3.221498 0.217876 18 1 0 -5.070243 -2.930382 1.205418 19 6 0 -4.898772 -3.482860 -2.050575 20 1 0 -5.224243 -3.474372 -3.073771 21 6 0 -5.565673 -3.010891 -1.002892 22 1 0 -6.534530 -2.546679 -1.020483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 H 1.088668 1.751230 0.000000 4 C 1.505245 2.162962 2.160547 0.000000 5 H 2.283674 2.683641 2.685243 1.073749 0.000000 6 C 2.319015 3.071526 3.063931 1.329299 2.149864 7 H 3.365145 4.066253 4.058947 2.148528 2.606932 8 C 1.505192 2.162682 2.159811 2.347021 3.386633 9 H 2.283450 2.682907 2.684002 3.386605 4.395444 10 C 2.319089 3.071150 3.063949 2.287517 3.333435 11 H 3.365215 4.065688 4.058954 3.307241 4.316715 12 C 4.555195 5.569261 3.971651 4.374232 4.619217 13 H 3.951595 4.968143 3.545388 3.488514 3.661846 14 H 5.374119 6.430480 4.904516 5.086201 5.379835 15 C 4.071178 5.038852 3.371959 4.388992 4.871872 16 H 3.801590 4.783691 3.298673 4.246145 4.937151 17 C 4.600271 5.408106 3.673667 5.123841 5.477811 18 H 4.850454 5.526314 3.887466 5.642602 6.065768 19 C 5.334587 6.221270 4.550970 5.218725 5.227181 20 H 6.065635 6.922534 5.333442 5.749828 5.586979 21 C 5.352951 6.135539 4.403056 5.593388 5.682071 22 H 6.098406 6.771698 5.084981 6.404567 6.399533 6 7 8 9 10 6 C 0.000000 7 H 1.074416 0.000000 8 C 2.287010 3.306704 0.000000 9 H 3.333006 4.316252 1.073799 0.000000 10 C 1.476344 2.264929 1.328946 2.149519 0.000000 11 H 2.265018 2.692955 2.148284 2.606627 1.074422 12 C 4.469671 4.795788 4.754726 5.276814 4.708793 13 H 3.578581 3.828777 4.271731 4.979354 4.078907 14 H 4.929755 5.086919 5.357645 5.852800 5.108523 15 C 4.538387 5.134731 4.071062 4.324322 4.349021 16 H 4.182588 4.831338 3.427302 3.551057 3.680962 17 C 5.535757 6.215748 4.837648 4.966741 5.372240 18 H 6.106636 6.892694 5.019452 4.934707 5.755083 19 C 5.601776 5.954717 5.829280 6.321252 5.969435 20 H 6.146433 6.361540 6.664019 7.243634 6.702937 21 C 6.118785 6.660844 5.861895 6.168278 6.275778 22 H 7.048710 7.613359 6.721647 6.982095 7.232860 11 12 13 14 15 11 H 0.000000 12 C 5.196502 0.000000 13 H 4.652800 1.089026 0.000000 14 H 5.399163 1.089414 1.748993 0.000000 15 C 4.826603 1.505140 2.156329 2.163536 0.000000 16 H 4.018352 2.281267 2.671204 2.685026 1.073207 17 C 5.948310 2.318087 3.062028 3.072283 1.329007 18 H 6.316885 3.364458 4.055815 4.068020 2.148520 19 C 6.574138 1.505446 2.166021 2.163461 2.348157 20 H 7.315276 2.284242 2.692702 2.684181 3.387774 21 C 6.922185 2.317804 3.066777 3.071007 2.287269 22 H 7.922170 3.364119 4.062469 4.066204 3.306801 16 17 18 19 20 16 H 0.000000 17 C 2.151140 0.000000 18 H 2.609963 1.074489 0.000000 19 C 3.386415 2.287504 3.306981 0.000000 20 H 4.394977 3.333443 4.316375 1.073747 0.000000 21 C 3.333399 1.476238 2.264633 1.328590 2.149402 22 H 4.316873 2.264518 2.691838 2.147843 2.606426 21 22 21 C 0.000000 22 H 1.074470 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.025316 0.712698 1.081516 2 1 0 -2.656949 1.169257 1.842501 3 1 0 -0.999561 1.003388 1.301800 4 6 0 -2.185716 -0.783410 1.040358 5 1 0 -1.983808 -1.428390 1.874726 6 6 0 -2.605237 -1.154780 -0.165097 7 1 0 -2.807341 -2.159320 -0.488244 8 6 0 -2.434435 1.121351 -0.308170 9 1 0 -2.449754 2.139037 -0.650406 10 6 0 -2.762640 0.043541 -1.012942 11 1 0 -3.094496 0.026557 -2.034689 12 6 0 1.828901 -0.949072 -0.688605 13 1 0 0.955905 -1.477357 -0.308119 14 1 0 2.092600 -1.417764 -1.636030 15 6 0 1.556576 0.523022 -0.844248 16 1 0 0.782678 0.920354 -1.472723 17 6 0 2.397010 1.214858 -0.081823 18 1 0 2.437769 2.284226 0.014704 19 6 0 2.975102 -0.967408 0.287231 20 1 0 3.446894 -1.866034 0.637683 21 6 0 3.290537 0.277647 0.627068 22 1 0 4.067371 0.575361 1.307055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5535605 0.5725125 0.5506060 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.5065884363 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003888 -0.000835 0.000207 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606327629 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0006 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 0.000094883 -0.000082885 0.000052378 2 1 -0.000053269 0.000011750 -0.000014112 3 1 -0.000039625 -0.000046811 -0.000003053 4 6 -0.000046703 -0.000253206 -0.000288874 5 1 -0.000045097 -0.000012326 0.000033383 6 6 0.000054178 0.000156512 0.000170683 7 1 0.000031596 0.000004703 -0.000004952 8 6 0.000134293 -0.000012563 0.000299356 9 1 0.000006035 0.000017501 -0.000004129 10 6 -0.000063459 0.000071788 -0.000175248 11 1 -0.000007075 -0.000022107 -0.000028410 12 6 0.000133451 0.000033211 -0.000029454 13 1 -0.000147293 -0.000019819 -0.000055175 14 1 -0.000050411 0.000017067 0.000049396 15 6 0.000282783 0.000168495 0.000123437 16 1 0.000057170 0.000023374 -0.000005574 17 6 -0.000355433 -0.000144342 -0.000100151 18 1 -0.000003691 -0.000017484 0.000013873 19 6 0.000127521 -0.000013729 -0.000096406 20 1 -0.000032498 0.000008452 -0.000007608 21 6 -0.000054281 0.000131228 0.000104201 22 1 -0.000023074 -0.000018807 -0.000033562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355433 RMS 0.000108775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264601 RMS 0.000062098 Search for a local minimum. Step number 44 out of a maximum of 132 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 33 34 35 36 37 38 39 40 41 42 43 44 DE= -7.66D-06 DEPred=-3.49D-07 R= 2.20D+01 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D+00 2.2001D-01 Trust test= 2.20D+01 RLast= 7.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00035 0.00059 0.00585 0.00921 0.01312 Eigenvalues --- 0.01348 0.01633 0.01813 0.01836 0.01940 Eigenvalues --- 0.02158 0.02195 0.02952 0.03809 0.04574 Eigenvalues --- 0.05142 0.05397 0.06021 0.06183 0.07964 Eigenvalues --- 0.08154 0.08322 0.09261 0.11950 0.15779 Eigenvalues --- 0.15908 0.15967 0.16006 0.16017 0.16040 Eigenvalues --- 0.16220 0.16506 0.19858 0.21544 0.24179 Eigenvalues --- 0.24649 0.28217 0.29450 0.30426 0.31220 Eigenvalues --- 0.32102 0.32213 0.32715 0.32864 0.34821 Eigenvalues --- 0.34952 0.34972 0.35052 0.35118 0.35153 Eigenvalues --- 0.35297 0.35379 0.35744 0.38878 0.41905 Eigenvalues --- 0.46227 0.49501 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50890 0.56577 0.59002 0.69158 Eigenvalues --- 1.50115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.48311757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93847 -0.31491 -1.40639 0.97626 -0.19343 Iteration 1 RMS(Cart)= 0.01360836 RMS(Int)= 0.00005461 Iteration 2 RMS(Cart)= 0.00008359 RMS(Int)= 0.00002678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.51685 -0.00011 -0.01907 -0.00057 -0.01962 -0.53648 Y4 -2.29248 0.00000 -0.01452 -0.00180 -0.01635 -2.30883 Z4 -2.30494 -0.00007 0.00078 -0.00027 0.00050 -2.30445 X8 -0.26316 0.00012 -0.01634 0.00297 -0.01340 -0.27656 Y8 -3.81641 -0.00005 -0.00192 0.00022 -0.00167 -3.81808 Z8 1.85252 0.00009 0.00442 0.00053 0.00496 1.85748 X15 -6.84683 0.00025 0.01454 0.00281 0.01737 -6.82946 Y15 -7.22324 0.00003 0.00645 0.00688 0.01332 -7.20993 Z15 -0.20513 0.00003 -0.01032 0.00017 -0.01023 -0.21537 X17 -9.00033 -0.00026 0.02086 -0.00521 0.01565 -8.98468 Y17 -6.08775 0.00002 0.01000 -0.00530 0.00471 -6.08304 Z17 0.41173 -0.00006 0.00513 -0.00042 0.00478 0.41650 R1 2.05842 -0.00001 -0.00023 -0.00001 -0.00024 2.05818 R2 2.05728 0.00004 0.00028 -0.00003 0.00025 2.05754 R3 2.84450 0.00010 -0.00049 0.00024 -0.00025 2.84425 R4 2.84440 -0.00002 -0.00005 0.00005 0.00003 2.84443 R5 2.02909 -0.00002 0.00006 -0.00003 0.00003 2.02912 R6 2.51201 -0.00013 0.00017 -0.00007 0.00012 2.51213 R7 6.59234 -0.00004 -0.06373 0.00225 -0.06147 6.53086 R8 2.03035 0.00002 -0.00003 0.00002 -0.00002 2.03033 R9 2.78989 -0.00009 -0.00004 -0.00003 -0.00009 2.78980 R10 2.02919 -0.00001 0.00002 -0.00001 0.00000 2.02919 R11 2.51134 0.00005 -0.00010 0.00018 0.00005 2.51139 R12 2.03036 0.00001 0.00001 0.00001 0.00003 2.03039 R13 2.05796 -0.00012 -0.00002 -0.00016 -0.00017 2.05779 R14 2.05869 -0.00003 -0.00001 -0.00003 -0.00003 2.05866 R15 2.84430 0.00006 0.00019 -0.00007 0.00016 2.84447 R16 2.84488 0.00003 0.00023 -0.00016 0.00006 2.84494 R17 2.02807 0.00003 -0.00003 0.00000 -0.00002 2.02804 R18 2.03049 0.00001 0.00000 0.00002 0.00003 2.03051 R19 2.78969 0.00000 0.00013 -0.00019 -0.00008 2.78961 R20 2.02909 0.00002 0.00002 -0.00001 0.00001 2.02909 R21 2.51067 0.00012 -0.00003 0.00010 0.00004 2.51071 R22 2.03045 0.00001 0.00002 -0.00001 0.00000 2.03045 A1 1.86825 0.00001 0.00003 0.00002 0.00005 1.86830 A2 1.95402 -0.00001 0.00154 -0.00001 0.00153 1.95554 A3 1.95369 -0.00003 0.00137 0.00015 0.00152 1.95520 A4 1.95124 -0.00003 -0.00113 -0.00014 -0.00128 1.94996 A5 1.95026 0.00000 -0.00164 -0.00003 -0.00167 1.94859 A6 1.78814 0.00007 -0.00018 0.00002 -0.00016 1.78798 A7 2.16006 0.00002 0.00051 -0.00036 0.00013 2.16019 A8 1.91357 -0.00006 0.00019 0.00000 0.00017 1.91374 A9 1.68335 -0.00009 -0.00211 0.00184 -0.00026 1.68309 A10 2.20955 0.00005 -0.00070 0.00036 -0.00030 2.20926 A11 1.58234 -0.00007 -0.00945 -0.00170 -0.01115 1.57118 A12 1.44860 0.00020 0.01219 0.00009 0.01226 1.46086 A13 2.20597 -0.00002 -0.00021 0.00017 -0.00005 2.20591 A14 1.90463 0.00005 -0.00007 -0.00001 -0.00005 1.90459 A15 2.17258 -0.00003 0.00028 -0.00016 0.00010 2.17268 A16 2.15969 0.00005 -0.00013 0.00006 -0.00008 2.15961 A17 1.91406 -0.00013 0.00029 -0.00013 0.00017 1.91424 A18 2.20943 0.00007 -0.00015 0.00007 -0.00009 2.20934 A19 1.90435 0.00008 -0.00024 0.00011 -0.00014 1.90422 A20 2.17272 -0.00007 0.00029 -0.00016 0.00014 2.17286 A21 2.20610 -0.00001 -0.00005 0.00005 0.00000 2.20610 A22 1.86417 0.00000 0.00024 0.00048 0.00072 1.86489 A23 1.94501 0.00003 -0.00057 -0.00074 -0.00127 1.94373 A24 1.95839 -0.00003 -0.00082 0.00001 -0.00085 1.95754 A25 1.95481 -0.00001 0.00050 -0.00008 0.00043 1.95524 A26 1.95432 -0.00001 0.00063 0.00013 0.00076 1.95507 A27 1.78923 0.00002 0.00000 0.00015 0.00014 1.78937 A28 2.43484 -0.00007 0.00463 -0.00122 0.00352 2.43836 A29 2.15691 0.00001 0.00018 -0.00006 0.00014 2.15705 A30 1.91282 -0.00006 -0.00012 -0.00024 -0.00038 1.91244 A31 2.21334 0.00006 -0.00007 0.00029 0.00023 2.21357 A32 2.20633 0.00000 -0.00005 0.00008 0.00000 2.20634 A33 1.90472 -0.00001 0.00010 -0.00013 0.00002 1.90474 A34 2.17213 0.00001 -0.00005 0.00005 -0.00002 2.17210 A35 2.16071 -0.00001 -0.00012 0.00001 -0.00011 2.16060 A36 1.91256 0.00007 0.00006 0.00015 0.00021 1.91277 A37 2.20991 -0.00006 0.00006 -0.00016 -0.00010 2.20981 A38 1.90542 -0.00001 -0.00004 0.00006 0.00000 1.90542 A39 2.17196 0.00004 -0.00006 0.00003 -0.00002 2.17193 A40 2.20581 -0.00003 0.00010 -0.00009 0.00002 2.20583 D1 -1.04069 0.00000 0.00286 -0.00013 0.00273 -1.03796 D2 2.10128 -0.00002 0.00344 0.00001 0.00345 2.10473 D3 -2.70114 0.00015 0.01568 0.00074 0.01643 -2.68471 D4 1.05551 -0.00002 0.00319 -0.00022 0.00297 1.05848 D5 -2.08570 -0.00004 0.00377 -0.00008 0.00369 -2.08201 D6 -0.60493 0.00013 0.01601 0.00065 0.01667 -0.58826 D7 -3.13688 0.00000 0.00060 -0.00032 0.00028 -3.13660 D8 0.00509 -0.00002 0.00118 -0.00018 0.00100 0.00609 D9 1.48585 0.00015 0.01342 0.00056 0.01399 1.49984 D10 1.04015 -0.00001 -0.00249 -0.00028 -0.00277 1.03738 D11 -2.10068 -0.00001 -0.00344 -0.00021 -0.00365 -2.10433 D12 -1.05514 0.00000 -0.00234 -0.00038 -0.00272 -1.05786 D13 2.08721 0.00000 -0.00329 -0.00032 -0.00360 2.08361 D14 3.13658 0.00000 -0.00011 -0.00021 -0.00032 3.13626 D15 -0.00426 0.00000 -0.00105 -0.00014 -0.00120 -0.00545 D16 -3.14102 0.00001 -0.00147 0.00002 -0.00145 3.14072 D17 -0.00412 0.00003 -0.00090 0.00040 -0.00049 -0.00461 D18 0.00097 -0.00001 -0.00087 0.00017 -0.00070 0.00027 D19 3.13786 0.00000 -0.00030 0.00055 0.00025 3.13812 D20 1.49497 0.00004 -0.00345 -0.00197 -0.00543 1.48954 D21 -1.65132 0.00006 -0.00287 -0.00159 -0.00448 -1.65580 D22 -0.07513 0.00006 -0.00861 -0.01124 -0.01978 -0.09492 D23 -2.24108 0.00006 -0.00747 -0.01080 -0.01833 -2.25941 D24 1.82869 0.00002 -0.00740 -0.01140 -0.01863 1.81006 D25 0.00132 -0.00003 0.00020 -0.00050 -0.00031 0.00102 D26 -3.13693 -0.00002 -0.00037 -0.00011 -0.00049 -3.13741 D27 3.13833 -0.00001 0.00076 -0.00013 0.00062 3.13895 D28 0.00008 0.00000 0.00019 0.00026 0.00044 0.00052 D29 0.00207 0.00001 0.00059 0.00038 0.00097 0.00304 D30 3.14024 0.00001 0.00117 -0.00002 0.00115 3.14139 D31 -3.13873 0.00001 -0.00040 0.00045 0.00005 -3.13868 D32 -0.00057 0.00001 0.00019 0.00005 0.00024 -0.00032 D33 -2.31224 0.00005 -0.00501 0.01511 0.01013 -2.30211 D34 -0.17208 0.00005 -0.00458 0.01488 0.01036 -0.16172 D35 1.82312 0.00008 -0.00545 0.01461 0.00922 1.83234 D36 -1.03475 0.00001 -0.00201 0.00023 -0.00180 -1.03655 D37 2.09174 0.00006 -0.00248 -0.00001 -0.00251 2.08923 D38 1.05247 0.00002 -0.00176 0.00028 -0.00147 1.05101 D39 -2.10422 0.00007 -0.00223 0.00005 -0.00217 -2.10640 D40 -3.13274 0.00002 -0.00077 0.00049 -0.00027 -3.13301 D41 -0.00625 0.00006 -0.00123 0.00026 -0.00098 -0.00723 D42 1.05712 -0.00004 0.00164 0.00064 0.00226 1.05938 D43 -2.08481 -0.00007 0.00188 0.00081 0.00266 -2.08215 D44 -1.03906 -0.00001 0.00147 -0.00009 0.00139 -1.03767 D45 2.10219 -0.00004 0.00170 0.00009 0.00179 2.10398 D46 -3.13737 0.00000 0.00057 -0.00015 0.00042 -3.13695 D47 0.00388 -0.00003 0.00080 0.00003 0.00083 0.00470 D48 -3.13832 -0.00004 0.00042 -0.00002 0.00040 -3.13792 D49 0.00627 -0.00007 0.00121 -0.00042 0.00079 0.00706 D50 -0.01245 0.00001 -0.00006 -0.00027 -0.00034 -0.01278 D51 3.13215 -0.00003 0.00073 -0.00067 0.00005 3.13220 D52 -0.00376 0.00006 -0.00069 0.00045 -0.00025 -0.00401 D53 3.13820 0.00001 -0.00038 0.00013 -0.00025 3.13795 D54 3.14076 0.00002 0.00008 0.00005 0.00013 3.14089 D55 -0.00046 -0.00002 0.00040 -0.00027 0.00013 -0.00033 D56 -0.00044 -0.00001 -0.00013 -0.00027 -0.00041 -0.00084 D57 3.14077 0.00003 -0.00046 0.00006 -0.00040 3.14037 D58 3.14080 -0.00004 0.00010 -0.00009 0.00001 3.14081 D59 -0.00118 0.00000 -0.00022 0.00024 0.00001 -0.00116 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.053430 0.001800 NO RMS Displacement 0.013634 0.001200 NO Predicted change in Energy=-5.453832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791644 -0.932182 0.167506 2 1 0 -0.502510 0.060568 0.509671 3 1 0 -1.878085 -0.983237 0.217773 4 6 0 -0.283890 -1.221780 -1.219462 5 1 0 -0.537330 -0.635227 -2.082416 6 6 0 0.503710 -2.292374 -1.192677 7 1 0 1.007617 -2.734156 -2.032472 8 6 0 -0.146350 -2.020443 0.982938 9 1 0 -0.279889 -2.130386 2.042715 10 6 0 0.590791 -2.794225 0.192969 11 1 0 1.166786 -3.649321 0.495384 12 6 0 -3.575261 -4.030742 -1.603197 13 1 0 -2.731064 -3.513867 -2.057023 14 1 0 -3.476086 -5.084501 -1.861150 15 6 0 -3.613993 -3.815330 -0.113968 16 1 0 -2.817626 -4.097700 0.547705 17 6 0 -4.754489 -3.219007 0.220403 18 1 0 -5.060081 -2.936682 1.211090 19 6 0 -4.895825 -3.462245 -2.049721 20 1 0 -5.224078 -3.446098 -3.071939 21 6 0 -5.561005 -3.000244 -0.996491 22 1 0 -6.530902 -2.538011 -1.007768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089141 0.000000 3 H 1.088801 1.751268 0.000000 4 C 1.505111 2.163818 2.159630 0.000000 5 H 2.283638 2.684074 2.685070 1.073762 0.000000 6 C 2.319086 3.073565 3.062051 1.329362 2.149776 7 H 3.365168 4.068594 4.056673 2.148548 2.606695 8 C 1.505206 2.163663 2.158745 2.346773 3.386455 9 H 2.283417 2.683294 2.683392 3.386352 4.395279 10 C 2.319262 3.073345 3.061967 2.287490 3.333362 11 H 3.365382 4.068173 4.056638 3.307282 4.316691 12 C 4.526034 5.535777 3.934923 4.344035 4.581287 13 H 3.921094 4.932642 3.508042 3.455985 3.619348 14 H 5.344476 6.398022 4.867843 5.051979 5.336785 15 C 4.044432 5.009275 3.338290 4.363279 4.842902 16 H 3.777521 4.759454 3.269782 4.220617 4.909786 17 C 4.575643 5.377603 3.643127 5.103761 5.455577 18 H 4.829766 5.499723 3.863641 5.626763 6.049723 19 C 5.306753 6.185622 4.515946 5.194127 5.195149 20 H 6.038232 6.886061 5.299392 5.725794 5.553895 21 C 5.327155 6.101268 4.371116 5.573203 5.657725 22 H 6.074458 6.737711 5.056479 6.387678 6.379526 6 7 8 9 10 6 C 0.000000 7 H 1.074407 0.000000 8 C 2.286880 3.306618 0.000000 9 H 3.332871 4.316174 1.073801 0.000000 10 C 1.476297 2.264937 1.328972 2.149494 0.000000 11 H 2.265066 2.693124 2.148320 2.606581 1.074437 12 C 4.452915 4.782069 4.742028 5.269108 4.702252 13 H 3.564113 3.819200 4.260566 4.972940 4.076159 14 H 4.907301 5.065280 5.344570 5.846592 5.099437 15 C 4.520895 5.119461 4.055783 4.313533 4.337866 16 H 4.161659 4.811346 3.411766 3.541962 3.666360 17 C 5.523052 6.205835 4.822133 4.952571 5.362202 18 H 6.094997 6.883216 5.003629 4.918531 5.743624 19 C 5.590895 5.948196 5.816643 6.311002 5.964803 20 H 6.137610 6.357780 6.652657 7.234348 6.700542 21 C 6.109038 6.655138 5.847790 6.154967 6.269119 22 H 7.041328 7.610372 6.707704 6.967551 7.226751 11 12 13 14 15 11 H 0.000000 12 C 5.199667 0.000000 13 H 4.661155 1.088938 0.000000 14 H 5.400858 1.089396 1.749375 0.000000 15 C 4.822315 1.505226 2.155437 2.163899 0.000000 16 H 4.009903 2.281419 2.670760 2.685131 1.073194 17 C 5.943255 2.318406 3.060696 3.073637 1.329712 18 H 6.308246 3.364798 4.054383 4.069499 2.149178 19 C 6.577828 1.505478 2.165389 2.164008 2.348383 20 H 7.321901 2.284209 2.692539 2.684371 3.387964 21 C 6.921718 2.318016 3.065470 3.072239 2.287809 22 H 7.921419 3.364312 4.061034 4.067527 3.307383 16 17 18 19 20 16 H 0.000000 17 C 2.151898 0.000000 18 H 2.610871 1.074502 0.000000 19 C 3.386641 2.287489 3.306976 0.000000 20 H 4.395158 3.333407 4.316334 1.073750 0.000000 21 C 3.333929 1.476197 2.264593 1.328610 2.149370 22 H 4.317470 2.264466 2.691763 2.147871 2.606379 21 22 21 C 0.000000 22 H 1.074470 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.004908 0.701104 1.087993 2 1 0 -2.624604 1.151381 1.862239 3 1 0 -0.975136 0.985927 1.297596 4 6 0 -2.168937 -0.793977 1.031540 5 1 0 -1.959448 -1.448962 1.856206 6 6 0 -2.601413 -1.151027 -0.173733 7 1 0 -2.807690 -2.151613 -0.506340 8 6 0 -2.428572 1.126224 -0.292379 9 1 0 -2.445805 2.147787 -0.622771 10 6 0 -2.765462 0.057068 -1.006226 11 1 0 -3.107366 0.052336 -2.024800 12 6 0 1.816997 -0.948611 -0.688652 13 1 0 0.945595 -1.475184 -0.302431 14 1 0 2.074966 -1.418193 -1.637192 15 6 0 1.544167 0.523580 -0.843322 16 1 0 0.767551 0.921054 -1.468323 17 6 0 2.388213 1.215321 -0.083575 18 1 0 2.429505 2.284651 0.013284 19 6 0 2.967866 -0.967148 0.281719 20 1 0 3.441248 -1.865913 0.629671 21 6 0 3.284810 0.277738 0.620848 22 1 0 4.064626 0.575096 1.297570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5601849 0.5762570 0.5537131 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.0198415665 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003236 -0.001088 0.000134 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606334383 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0006 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 -0.000097420 -0.000254998 0.000084853 2 1 0.000038642 0.000021495 -0.000013809 3 1 0.000027905 0.000039178 0.000007515 4 6 0.000066442 -0.000233394 -0.000398140 5 1 -0.000051415 -0.000000271 0.000045157 6 6 -0.000035134 0.000168769 0.000154962 7 1 0.000062561 0.000019483 -0.000001506 8 6 0.000176254 0.000021903 0.000358763 9 1 -0.000000915 0.000010408 -0.000002252 10 6 -0.000058252 0.000106409 -0.000150226 11 1 -0.000001677 -0.000002858 -0.000034866 12 6 0.000061990 0.000104601 0.000108673 13 1 -0.000073357 -0.000099704 -0.000142957 14 1 -0.000049586 0.000047821 0.000024667 15 6 -0.000525485 0.000546192 0.000230853 16 1 0.000038192 0.000028352 -0.000000450 17 6 0.000319176 -0.000550975 -0.000248944 18 1 0.000012693 -0.000021605 0.000008741 19 6 0.000125324 -0.000047910 -0.000108223 20 1 -0.000030390 0.000011848 -0.000010413 21 6 0.000013326 0.000101836 0.000121411 22 1 -0.000018874 -0.000016580 -0.000033810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550975 RMS 0.000164640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434971 RMS 0.000092125 Search for a local minimum. Step number 45 out of a maximum of 132 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 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -6.75D-06 DEPred=-5.45D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 5.0454D+00 2.7007D-01 Trust test= 1.24D+00 RLast= 9.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00036 0.00063 0.00508 0.00895 0.01303 Eigenvalues --- 0.01323 0.01630 0.01806 0.01836 0.01922 Eigenvalues --- 0.02154 0.02198 0.02936 0.03681 0.04307 Eigenvalues --- 0.05111 0.05391 0.05986 0.06128 0.07800 Eigenvalues --- 0.08213 0.08252 0.09176 0.11870 0.15769 Eigenvalues --- 0.15908 0.15967 0.16005 0.16016 0.16039 Eigenvalues --- 0.16125 0.16433 0.19662 0.21335 0.23406 Eigenvalues --- 0.24633 0.28175 0.29445 0.30419 0.31238 Eigenvalues --- 0.32056 0.32245 0.32642 0.33214 0.34822 Eigenvalues --- 0.34952 0.34976 0.35041 0.35118 0.35149 Eigenvalues --- 0.35311 0.35528 0.35743 0.38946 0.41955 Eigenvalues --- 0.46259 0.49497 0.50000 0.50000 0.50000 Eigenvalues --- 0.50007 0.51091 0.57020 0.59147 0.68853 Eigenvalues --- 1.66698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.52986194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27970 -0.27976 0.02682 -0.27724 0.25047 Iteration 1 RMS(Cart)= 0.00563301 RMS(Int)= 0.00003179 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.53648 -0.00007 -0.00327 -0.00138 -0.00463 -0.54111 Y4 -2.30883 -0.00001 -0.00121 -0.00200 -0.00322 -2.31205 Z4 -2.30445 -0.00010 0.00034 -0.00022 0.00011 -2.30434 X8 -0.27656 0.00015 -0.00280 0.00117 -0.00167 -0.27824 Y8 -3.81808 -0.00001 -0.00059 0.00005 -0.00053 -3.81861 Z8 1.85748 0.00014 0.00055 0.00068 0.00125 1.85874 X15 -6.82946 -0.00043 0.00143 0.00210 0.00357 -6.82589 Y15 -7.20993 0.00034 -0.00216 0.00523 0.00306 -7.20687 Z15 -0.21537 0.00014 -0.00070 -0.00054 -0.00131 -0.21668 X17 -8.98468 0.00036 0.00464 -0.00190 0.00274 -8.98194 Y17 -6.08304 -0.00031 0.00396 -0.00328 0.00070 -6.08235 Z17 0.41650 -0.00018 -0.00020 0.00008 -0.00005 0.41645 R1 2.05818 0.00003 -0.00009 0.00001 -0.00009 2.05809 R2 2.05754 -0.00003 0.00011 -0.00008 0.00002 2.05756 R3 2.84425 0.00015 0.00001 0.00014 0.00013 2.84438 R4 2.84443 -0.00003 -0.00001 -0.00009 -0.00008 2.84435 R5 2.02912 -0.00002 -0.00001 0.00000 -0.00001 2.02911 R6 2.51213 -0.00019 0.00001 -0.00005 -0.00003 2.51210 R7 6.53086 -0.00001 -0.01037 -0.00143 -0.01177 6.51909 R8 2.03033 0.00002 0.00000 0.00000 0.00001 2.03034 R9 2.78980 -0.00007 -0.00010 -0.00008 -0.00020 2.78959 R10 2.02919 0.00000 -0.00001 -0.00001 -0.00001 2.02917 R11 2.51139 0.00002 0.00002 0.00002 0.00003 2.51142 R12 2.03039 -0.00001 0.00001 0.00000 0.00001 2.03040 R13 2.05779 -0.00004 -0.00009 -0.00005 -0.00011 2.05769 R14 2.05866 -0.00006 -0.00004 -0.00007 -0.00011 2.05855 R15 2.84447 0.00010 0.00012 -0.00002 0.00015 2.84461 R16 2.84494 -0.00012 0.00001 -0.00007 -0.00007 2.84487 R17 2.02804 0.00002 0.00002 0.00002 0.00005 2.02809 R18 2.03051 0.00000 0.00001 0.00000 0.00001 2.03052 R19 2.78961 0.00000 -0.00001 -0.00006 -0.00009 2.78952 R20 2.02909 0.00002 0.00001 0.00000 0.00002 2.02911 R21 2.51071 0.00000 0.00004 0.00009 0.00009 2.51080 R22 2.03045 0.00001 0.00000 0.00001 0.00001 2.03047 A1 1.86830 0.00001 -0.00004 -0.00002 -0.00007 1.86823 A2 1.95554 -0.00004 0.00057 -0.00018 0.00039 1.95593 A3 1.95520 -0.00006 0.00067 -0.00016 0.00051 1.95571 A4 1.94996 -0.00001 -0.00050 0.00005 -0.00044 1.94952 A5 1.94859 0.00002 -0.00074 0.00018 -0.00055 1.94803 A6 1.78798 0.00008 0.00004 0.00014 0.00016 1.78814 A7 2.16019 0.00003 0.00002 -0.00007 -0.00006 2.16013 A8 1.91374 -0.00008 -0.00005 -0.00016 -0.00021 1.91352 A9 1.68309 -0.00008 -0.00464 0.00103 -0.00358 1.67951 A10 2.20926 0.00006 0.00003 0.00023 0.00027 2.20953 A11 1.57118 -0.00005 -0.00195 -0.00173 -0.00370 1.56749 A12 1.46086 0.00017 0.00666 0.00108 0.00774 1.46860 A13 2.20591 -0.00002 -0.00003 0.00003 -0.00001 2.20590 A14 1.90459 0.00006 0.00004 0.00006 0.00011 1.90470 A15 2.17268 -0.00004 0.00000 -0.00010 -0.00011 2.17257 A16 2.15961 0.00007 0.00001 0.00008 0.00008 2.15970 A17 1.91424 -0.00015 -0.00005 -0.00014 -0.00018 1.91406 A18 2.20934 0.00008 0.00004 0.00006 0.00009 2.20943 A19 1.90422 0.00010 0.00003 0.00010 0.00011 1.90433 A20 2.17286 -0.00008 -0.00004 -0.00011 -0.00014 2.17272 A21 2.20610 -0.00002 0.00001 0.00001 0.00003 2.20613 A22 1.86489 -0.00005 0.00038 0.00000 0.00037 1.86526 A23 1.94373 0.00011 -0.00034 0.00014 -0.00014 1.94359 A24 1.95754 -0.00001 -0.00039 -0.00001 -0.00043 1.95711 A25 1.95524 0.00002 0.00008 -0.00004 0.00004 1.95528 A26 1.95507 -0.00001 0.00018 -0.00008 0.00010 1.95517 A27 1.78937 -0.00006 0.00006 -0.00001 0.00003 1.78940 A28 2.43836 -0.00004 0.00146 -0.00129 0.00034 2.43870 A29 2.15705 -0.00007 0.00008 -0.00013 -0.00005 2.15700 A30 1.91244 0.00011 -0.00016 0.00004 -0.00013 1.91232 A31 2.21357 -0.00005 0.00008 0.00009 0.00017 2.21374 A32 2.20634 -0.00009 -0.00005 -0.00004 -0.00012 2.20622 A33 1.90474 0.00014 0.00004 0.00004 0.00014 1.90488 A34 2.17210 -0.00005 0.00000 0.00000 -0.00002 2.17208 A35 2.16060 0.00010 0.00001 0.00010 0.00011 2.16071 A36 1.91277 -0.00015 0.00007 -0.00004 0.00001 1.91279 A37 2.20981 0.00005 -0.00008 -0.00005 -0.00012 2.20969 A38 1.90542 -0.00005 -0.00001 -0.00003 -0.00006 1.90537 A39 2.17193 0.00006 0.00005 0.00009 0.00015 2.17208 A40 2.20583 -0.00001 -0.00004 -0.00006 -0.00009 2.20574 D1 -1.03796 -0.00002 0.00150 -0.00018 0.00132 -1.03664 D2 2.10473 -0.00005 0.00155 -0.00027 0.00128 2.10601 D3 -2.68471 0.00010 0.00701 0.00123 0.00825 -2.67646 D4 1.05848 -0.00004 0.00149 -0.00030 0.00120 1.05968 D5 -2.08201 -0.00007 0.00155 -0.00039 0.00115 -2.08086 D6 -0.58826 0.00008 0.00701 0.00111 0.00812 -0.58014 D7 -3.13660 0.00003 0.00040 0.00002 0.00043 -3.13617 D8 0.00609 -0.00001 0.00046 -0.00007 0.00038 0.00648 D9 1.49984 0.00014 0.00592 0.00142 0.00735 1.50719 D10 1.03738 0.00002 -0.00107 0.00019 -0.00087 1.03651 D11 -2.10433 0.00003 -0.00161 0.00020 -0.00141 -2.10574 D12 -1.05786 0.00003 -0.00096 0.00021 -0.00075 -1.05862 D13 2.08361 0.00004 -0.00151 0.00022 -0.00129 2.08232 D14 3.13626 -0.00002 -0.00004 -0.00002 -0.00006 3.13620 D15 -0.00545 -0.00001 -0.00059 -0.00001 -0.00060 -0.00605 D16 3.14072 0.00002 -0.00044 0.00035 -0.00008 3.14064 D17 -0.00461 0.00002 -0.00019 0.00012 -0.00006 -0.00468 D18 0.00027 -0.00001 -0.00038 0.00026 -0.00013 0.00014 D19 3.13812 -0.00002 -0.00013 0.00003 -0.00011 3.13801 D20 1.48954 0.00005 0.00218 -0.00114 0.00101 1.49055 D21 -1.65580 0.00004 0.00243 -0.00137 0.00103 -1.65477 D22 -0.09492 0.00010 0.00358 -0.00763 -0.00394 -0.09886 D23 -2.25941 0.00009 0.00430 -0.00740 -0.00313 -2.26254 D24 1.81006 0.00004 0.00440 -0.00778 -0.00327 1.80679 D25 0.00102 -0.00002 -0.00020 -0.00013 -0.00034 0.00068 D26 -3.13741 0.00000 -0.00038 -0.00006 -0.00044 -3.13785 D27 3.13895 -0.00003 0.00004 -0.00035 -0.00032 3.13863 D28 0.00052 -0.00001 -0.00014 -0.00028 -0.00042 0.00010 D29 0.00304 0.00001 0.00050 0.00008 0.00059 0.00363 D30 3.14139 0.00000 0.00069 0.00000 0.00069 -3.14110 D31 -3.13868 0.00003 -0.00006 0.00009 0.00004 -3.13864 D32 -0.00032 0.00001 0.00012 0.00002 0.00014 -0.00019 D33 -2.30211 0.00005 -0.00639 0.00925 0.00289 -2.29922 D34 -0.16172 0.00011 -0.00625 0.00929 0.00310 -0.15862 D35 1.83234 0.00010 -0.00663 0.00935 0.00279 1.83514 D36 -1.03655 0.00002 -0.00065 0.00032 -0.00035 -1.03690 D37 2.08923 0.00007 -0.00091 0.00023 -0.00071 2.08853 D38 1.05101 0.00004 -0.00035 0.00039 0.00005 1.05106 D39 -2.10640 0.00009 -0.00061 0.00030 -0.00031 -2.10670 D40 -3.13301 0.00001 -0.00007 0.00027 0.00021 -3.13281 D41 -0.00723 0.00006 -0.00033 0.00018 -0.00015 -0.00738 D42 1.05938 -0.00008 0.00076 -0.00021 0.00052 1.05990 D43 -2.08215 -0.00011 0.00076 -0.00036 0.00036 -2.08179 D44 -1.03767 0.00000 0.00042 -0.00015 0.00028 -1.03739 D45 2.10398 -0.00003 0.00042 -0.00030 0.00012 2.10410 D46 -3.13695 0.00001 0.00021 -0.00006 0.00016 -3.13679 D47 0.00470 -0.00002 0.00020 -0.00021 0.00000 0.00470 D48 -3.13792 -0.00004 0.00003 -0.00001 0.00002 -3.13790 D49 0.00706 -0.00007 0.00033 -0.00009 0.00023 0.00729 D50 -0.01278 0.00002 -0.00024 -0.00011 -0.00035 -0.01313 D51 3.13220 -0.00002 0.00006 -0.00019 -0.00014 3.13206 D52 -0.00401 0.00007 -0.00020 -0.00005 -0.00024 -0.00425 D53 3.13795 0.00001 -0.00024 0.00002 -0.00023 3.13772 D54 3.14089 0.00003 0.00009 -0.00013 -0.00003 3.14086 D55 -0.00033 -0.00002 0.00004 -0.00007 -0.00002 -0.00036 D56 -0.00084 -0.00003 -0.00002 0.00016 0.00013 -0.00071 D57 3.14037 0.00003 0.00003 0.00010 0.00012 3.14050 D58 3.14081 -0.00006 -0.00003 0.00001 -0.00003 3.14078 D59 -0.00116 -0.00001 0.00002 -0.00006 -0.00004 -0.00120 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.030237 0.001800 NO RMS Displacement 0.005633 0.001200 NO Predicted change in Energy=-2.108199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798796 -0.937411 0.166642 2 1 0 -0.518511 0.057687 0.509207 3 1 0 -1.884907 -0.997240 0.214602 4 6 0 -0.286342 -1.223486 -1.219404 5 1 0 -0.542177 -0.638642 -2.082805 6 6 0 0.508556 -2.288604 -1.190808 7 1 0 1.017171 -2.727076 -2.029505 8 6 0 -0.147236 -2.020722 0.983602 9 1 0 -0.281949 -2.131401 2.043146 10 6 0 0.596405 -2.789653 0.194966 11 1 0 1.177454 -3.640967 0.498398 12 6 0 -3.573609 -4.027825 -1.604165 13 1 0 -2.730383 -3.509246 -2.057716 14 1 0 -3.473321 -5.081185 -1.863081 15 6 0 -3.612105 -3.813713 -0.114663 16 1 0 -2.815136 -4.095720 0.546479 17 6 0 -4.753040 -3.218639 0.220377 18 1 0 -5.058589 -2.937397 1.211389 19 6 0 -4.894826 -3.460276 -2.049841 20 1 0 -5.223539 -3.443673 -3.071913 21 6 0 -5.560210 -2.999798 -0.996013 22 1 0 -6.530623 -2.538623 -1.006733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089096 0.000000 3 H 1.088815 1.751200 0.000000 4 C 1.505181 2.164117 2.159391 0.000000 5 H 2.283666 2.684020 2.685069 1.073758 0.000000 6 C 2.318957 3.074085 3.061285 1.329345 2.149901 7 H 3.365070 4.069187 4.055910 2.148532 2.606906 8 C 1.505163 2.163949 2.158327 2.346949 3.386587 9 H 2.283421 2.683474 2.683164 3.386526 4.395397 10 C 2.319093 3.073944 3.061052 2.287480 3.333385 11 H 3.365240 4.068962 4.055599 3.307228 4.316676 12 C 4.515087 5.521900 3.917152 4.338028 4.572225 13 H 3.910644 4.919806 3.491194 3.449754 3.609604 14 H 5.333266 6.384878 4.849581 5.045096 5.326919 15 C 4.033232 4.994725 3.320263 4.357801 4.835195 16 H 3.766275 4.746227 3.252084 4.214602 4.902129 17 C 4.565407 5.361807 3.627787 5.099509 5.449073 18 H 4.820507 5.484150 3.850981 5.623219 6.044334 19 C 5.296708 6.170651 4.500429 5.189507 5.187317 20 H 6.028926 6.871771 5.285138 5.721620 5.546322 21 C 5.317544 6.085444 4.357027 5.569459 5.651268 22 H 6.065850 6.721934 5.044819 6.384815 6.374115 6 7 8 9 10 6 C 0.000000 7 H 1.074411 0.000000 8 C 2.286893 3.306599 0.000000 9 H 3.332877 4.316136 1.073793 0.000000 10 C 1.476190 2.264781 1.328986 2.149551 0.000000 11 H 2.264890 2.692802 2.148353 2.606702 1.074441 12 C 4.456437 4.790420 4.739730 5.266340 4.707331 13 H 3.568224 3.828413 4.258870 4.970952 4.081655 14 H 4.909766 5.072873 5.341618 5.843347 5.103856 15 C 4.523703 5.126167 4.052940 4.310018 4.342364 16 H 4.163023 4.816167 3.407989 3.537740 3.669876 17 C 5.526373 6.212804 4.819850 4.949266 5.366678 18 H 6.097916 6.889302 5.001357 4.915053 5.747513 19 C 5.595292 5.957323 5.814955 6.308494 5.970135 20 H 6.142447 6.367620 6.651379 7.232234 6.706116 21 C 6.113400 6.663664 5.846174 6.152288 6.274273 22 H 7.046022 7.619105 6.706511 6.965165 7.231986 11 12 13 14 15 11 H 0.000000 12 C 5.209898 0.000000 13 H 4.671430 1.088881 0.000000 14 H 5.411148 1.089340 1.749523 0.000000 15 C 4.831724 1.505305 2.155362 2.163957 0.000000 16 H 4.018692 2.281483 2.670761 2.685206 1.073217 17 C 5.952009 2.318360 3.060277 3.073688 1.329699 18 H 6.315980 3.364750 4.053961 4.069554 2.149107 19 C 6.587773 1.505441 2.165011 2.164001 2.348447 20 H 7.332036 2.284247 2.692345 2.684396 3.388064 21 C 6.931123 2.318031 3.065072 3.072309 2.287870 22 H 7.930638 3.364309 4.060603 4.067560 3.307475 16 17 18 19 20 16 H 0.000000 17 C 2.151996 0.000000 18 H 2.610919 1.074506 0.000000 19 C 3.386706 2.287439 3.306938 0.000000 20 H 4.395262 3.333344 4.316271 1.073759 0.000000 21 C 3.334030 1.476150 2.264540 1.328656 2.149355 22 H 4.317622 2.264513 2.691834 2.147871 2.606252 21 22 21 C 0.000000 22 H 1.074476 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.994871 0.697145 1.088393 2 1 0 -2.606378 1.147637 1.868934 3 1 0 -0.962284 0.977228 1.290473 4 6 0 -2.164690 -0.797240 1.028835 5 1 0 -1.951834 -1.455281 1.850194 6 6 0 -2.606848 -1.149000 -0.174459 7 1 0 -2.819045 -2.147812 -0.508684 8 6 0 -2.427099 1.128015 -0.287487 9 1 0 -2.443118 2.150614 -0.614696 10 6 0 -2.772370 0.062063 -1.002147 11 1 0 -3.121047 0.061400 -2.018438 12 6 0 1.814932 -0.947369 -0.691212 13 1 0 0.944132 -1.474384 -0.304397 14 1 0 2.071161 -1.414809 -1.641217 15 6 0 1.542239 0.525334 -0.841968 16 1 0 0.764622 0.924450 -1.464715 17 6 0 2.387571 1.214888 -0.081687 18 1 0 2.429256 2.283974 0.017710 19 6 0 2.967255 -0.968563 0.277319 20 1 0 3.441082 -1.868233 0.622344 21 6 0 3.285100 0.275453 0.618971 22 1 0 4.066139 0.570864 1.295143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5642664 0.5766044 0.5538693 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.1024505720 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001435 -0.000545 0.000255 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606338225 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0006 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 -0.000174982 -0.000229770 0.000054339 2 1 0.000071989 0.000033258 -0.000012059 3 1 0.000029377 0.000070335 0.000015701 4 6 0.000068159 -0.000199484 -0.000281096 5 1 -0.000046017 -0.000012721 0.000035429 6 6 -0.000026841 0.000147184 0.000064230 7 1 0.000056362 0.000016548 -0.000004010 8 6 0.000185799 0.000011880 0.000291580 9 1 -0.000004133 0.000006930 0.000000082 10 6 -0.000029170 0.000072532 -0.000082859 11 1 0.000006528 0.000005827 -0.000025979 12 6 0.000034641 0.000153103 0.000158113 13 1 -0.000011016 -0.000129435 -0.000160581 14 1 -0.000029239 0.000028579 0.000003055 15 6 -0.000499755 0.000542430 0.000144018 16 1 0.000012474 0.000021689 -0.000002354 17 6 0.000283169 -0.000558364 -0.000167680 18 1 0.000008734 -0.000015609 0.000008272 19 6 0.000044424 -0.000051457 -0.000053902 20 1 -0.000015582 0.000007909 -0.000008163 21 6 0.000043446 0.000090158 0.000042634 22 1 -0.000008364 -0.000011521 -0.000018770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558364 RMS 0.000150221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427463 RMS 0.000084383 Search for a local minimum. Step number 46 out of a maximum of 132 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -3.84D-06 DEPred=-2.11D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D+00 7.1126D-02 Trust test= 1.82D+00 RLast= 2.37D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00081 0.00449 0.00807 0.01242 Eigenvalues --- 0.01317 0.01545 0.01742 0.01836 0.01885 Eigenvalues --- 0.02154 0.02190 0.02467 0.03281 0.04003 Eigenvalues --- 0.05109 0.05370 0.05774 0.06085 0.06930 Eigenvalues --- 0.08141 0.08216 0.09129 0.11733 0.15665 Eigenvalues --- 0.15852 0.15930 0.15967 0.16012 0.16016 Eigenvalues --- 0.16041 0.16410 0.19432 0.20881 0.22381 Eigenvalues --- 0.24628 0.27978 0.29208 0.30377 0.31080 Eigenvalues --- 0.31950 0.32278 0.32525 0.32922 0.34826 Eigenvalues --- 0.34955 0.34971 0.35026 0.35118 0.35127 Eigenvalues --- 0.35320 0.35413 0.35748 0.39442 0.41888 Eigenvalues --- 0.46447 0.49489 0.50000 0.50000 0.50000 Eigenvalues --- 0.50003 0.51138 0.55592 0.58690 0.68314 Eigenvalues --- 1.57132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.98398285D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.25708 -1.55068 -1.81765 1.30727 -0.19602 Iteration 1 RMS(Cart)= 0.02024310 RMS(Int)= 0.00016469 Iteration 2 RMS(Cart)= 0.00028123 RMS(Int)= 0.00004944 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54111 -0.00005 -0.00959 0.00039 -0.00913 -0.55024 Y4 -2.31205 -0.00002 -0.00830 -0.00213 -0.01044 -2.32249 Z4 -2.30434 -0.00008 -0.00019 -0.00015 -0.00035 -2.30469 X8 -0.27824 0.00015 -0.00043 0.00644 0.00603 -0.27221 Y8 -3.81861 0.00001 -0.00077 0.00063 -0.00012 -3.81873 Z8 1.85874 0.00012 0.00310 0.00028 0.00337 1.86211 X15 -6.82589 -0.00043 0.00974 0.00266 0.01235 -6.81354 Y15 -7.20687 0.00032 0.01336 0.01172 0.02521 -7.18166 Z15 -0.21668 0.00011 -0.00266 0.00100 -0.00166 -0.21834 X17 -8.98194 0.00033 0.00028 -0.00949 -0.00925 -8.99120 Y17 -6.08235 -0.00031 -0.00429 -0.01022 -0.01466 -6.09701 Z17 0.41645 -0.00015 -0.00025 -0.00113 -0.00136 0.41509 R1 2.05809 0.00005 -0.00019 0.00004 -0.00015 2.05795 R2 2.05756 -0.00003 0.00005 0.00004 0.00009 2.05765 R3 2.84438 0.00013 0.00050 -0.00013 0.00037 2.84475 R4 2.84435 0.00001 -0.00019 0.00018 0.00000 2.84434 R5 2.02911 -0.00002 -0.00006 0.00002 -0.00004 2.02907 R6 2.51210 -0.00015 -0.00020 0.00009 -0.00011 2.51199 R7 6.51909 -0.00001 -0.02067 0.00955 -0.01119 6.50790 R8 2.03034 0.00002 0.00002 -0.00001 0.00002 2.03036 R9 2.78959 -0.00003 -0.00043 0.00005 -0.00038 2.78922 R10 2.02917 0.00000 -0.00004 -0.00001 -0.00004 2.02913 R11 2.51142 0.00002 0.00023 -0.00007 0.00016 2.51158 R12 2.03040 -0.00001 0.00002 0.00003 0.00005 2.03044 R13 2.05769 -0.00001 -0.00044 0.00015 -0.00037 2.05731 R14 2.05855 -0.00003 -0.00022 0.00005 -0.00017 2.05838 R15 2.84461 0.00007 0.00030 0.00005 0.00030 2.84492 R16 2.84487 -0.00009 -0.00017 0.00002 -0.00014 2.84473 R17 2.02809 0.00000 0.00013 -0.00007 0.00006 2.02815 R18 2.03052 0.00000 0.00001 0.00003 0.00004 2.03056 R19 2.78952 0.00001 -0.00016 -0.00009 -0.00024 2.78928 R20 2.02911 0.00001 0.00006 -0.00003 0.00004 2.02915 R21 2.51080 -0.00005 0.00034 -0.00012 0.00025 2.51105 R22 2.03047 0.00000 0.00004 -0.00003 0.00001 2.03048 A1 1.86823 0.00001 -0.00011 -0.00011 -0.00022 1.86801 A2 1.95593 -0.00005 0.00064 0.00007 0.00071 1.95664 A3 1.95571 -0.00005 0.00099 0.00019 0.00118 1.95689 A4 1.94952 0.00001 -0.00096 -0.00005 -0.00102 1.94850 A5 1.94803 0.00003 -0.00102 0.00002 -0.00101 1.94702 A6 1.78814 0.00005 0.00047 -0.00012 0.00036 1.78850 A7 2.16013 0.00002 -0.00038 0.00006 -0.00031 2.15983 A8 1.91352 -0.00005 -0.00048 0.00003 -0.00046 1.91307 A9 1.67951 -0.00006 -0.00463 0.00270 -0.00195 1.67756 A10 2.20953 0.00003 0.00085 -0.00009 0.00077 2.21029 A11 1.56749 -0.00005 -0.00876 -0.00294 -0.01169 1.55580 A12 1.46860 0.00014 0.01449 0.00082 0.01531 1.48390 A13 2.20590 -0.00001 0.00010 0.00000 0.00009 2.20600 A14 1.90470 0.00003 0.00019 0.00009 0.00028 1.90499 A15 2.17257 -0.00003 -0.00028 -0.00009 -0.00037 2.17220 A16 2.15970 0.00005 0.00029 -0.00004 0.00025 2.15995 A17 1.91406 -0.00011 -0.00063 0.00019 -0.00045 1.91360 A18 2.20943 0.00006 0.00034 -0.00014 0.00020 2.20963 A19 1.90433 0.00007 0.00045 -0.00019 0.00026 1.90459 A20 2.17272 -0.00006 -0.00051 0.00016 -0.00035 2.17237 A21 2.20613 -0.00001 0.00006 0.00003 0.00009 2.20622 A22 1.86526 -0.00007 0.00107 -0.00030 0.00085 1.86611 A23 1.94359 0.00011 -0.00051 0.00010 -0.00053 1.94306 A24 1.95711 0.00001 -0.00089 0.00043 -0.00050 1.95661 A25 1.95528 0.00003 -0.00013 -0.00010 -0.00024 1.95504 A26 1.95517 -0.00001 0.00006 0.00008 0.00015 1.95532 A27 1.78940 -0.00007 0.00031 -0.00018 0.00019 1.78960 A28 2.43870 -0.00005 -0.00104 -0.00416 -0.00560 2.43309 A29 2.15700 -0.00007 -0.00010 -0.00016 -0.00022 2.15678 A30 1.91232 0.00013 -0.00052 0.00012 -0.00046 1.91185 A31 2.21374 -0.00006 0.00060 0.00003 0.00067 2.21441 A32 2.20622 -0.00007 -0.00026 0.00009 -0.00015 2.20607 A33 1.90488 0.00012 0.00027 -0.00010 0.00014 1.90502 A34 2.17208 -0.00004 -0.00002 0.00001 0.00001 2.17210 A35 2.16071 0.00008 0.00033 -0.00010 0.00022 2.16094 A36 1.91279 -0.00013 0.00002 0.00013 0.00016 1.91295 A37 2.20969 0.00005 -0.00034 -0.00003 -0.00039 2.20930 A38 1.90537 -0.00004 -0.00008 0.00003 -0.00004 1.90533 A39 2.17208 0.00004 0.00038 -0.00007 0.00029 2.17237 A40 2.20574 0.00000 -0.00029 0.00004 -0.00026 2.20548 D1 -1.03664 -0.00002 0.00267 -0.00023 0.00244 -1.03420 D2 2.10601 -0.00006 0.00272 -0.00033 0.00239 2.10841 D3 -2.67646 0.00007 0.01649 0.00149 0.01798 -2.65848 D4 1.05968 -0.00004 0.00229 -0.00035 0.00194 1.06162 D5 -2.08086 -0.00007 0.00234 -0.00045 0.00189 -2.07896 D6 -0.58014 0.00005 0.01612 0.00137 0.01748 -0.56266 D7 -3.13617 0.00003 0.00090 -0.00042 0.00048 -3.13570 D8 0.00648 0.00000 0.00095 -0.00052 0.00043 0.00690 D9 1.50719 0.00012 0.01472 0.00130 0.01601 1.52320 D10 1.03651 0.00003 -0.00180 -0.00029 -0.00209 1.03442 D11 -2.10574 0.00005 -0.00304 0.00046 -0.00258 -2.10831 D12 -1.05862 0.00003 -0.00163 -0.00030 -0.00192 -1.06054 D13 2.08232 0.00005 -0.00286 0.00045 -0.00241 2.07991 D14 3.13620 -0.00002 -0.00028 -0.00018 -0.00045 3.13574 D15 -0.00605 0.00000 -0.00152 0.00057 -0.00094 -0.00699 D16 3.14064 0.00003 -0.00011 -0.00001 -0.00013 3.14051 D17 -0.00468 0.00001 -0.00012 0.00030 0.00018 -0.00450 D18 0.00014 -0.00001 -0.00006 -0.00012 -0.00018 -0.00004 D19 3.13801 -0.00002 -0.00007 0.00020 0.00013 3.13814 D20 1.49055 0.00003 -0.00030 -0.00318 -0.00345 1.48711 D21 -1.65477 0.00002 -0.00031 -0.00286 -0.00314 -1.65790 D22 -0.09886 0.00009 -0.02011 -0.01780 -0.03793 -0.13680 D23 -2.26254 0.00008 -0.01838 -0.01767 -0.03605 -2.29859 D24 1.80679 0.00006 -0.01912 -0.01790 -0.03703 1.76976 D25 0.00068 -0.00001 -0.00090 0.00008 -0.00082 -0.00014 D26 -3.13785 0.00001 -0.00100 0.00016 -0.00084 -3.13869 D27 3.13863 -0.00003 -0.00091 0.00039 -0.00051 3.13812 D28 0.00010 -0.00001 -0.00101 0.00047 -0.00054 -0.00044 D29 0.00363 0.00001 0.00151 -0.00042 0.00109 0.00471 D30 -3.14110 -0.00001 0.00162 -0.00051 0.00111 -3.13999 D31 -3.13864 0.00003 0.00023 0.00036 0.00058 -3.13806 D32 -0.00019 0.00001 0.00034 0.00027 0.00061 0.00042 D33 -2.29922 0.00004 0.02179 0.02495 0.04670 -2.25252 D34 -0.15862 0.00010 0.02202 0.02469 0.04664 -0.11198 D35 1.83514 0.00009 0.02154 0.02479 0.04625 1.88138 D36 -1.03690 0.00003 -0.00068 0.00082 0.00009 -1.03680 D37 2.08853 0.00008 -0.00151 0.00094 -0.00065 2.08788 D38 1.05106 0.00003 0.00024 0.00043 0.00066 1.05171 D39 -2.10670 0.00009 -0.00059 0.00055 -0.00009 -2.10679 D40 -3.13281 -0.00001 0.00043 0.00037 0.00083 -3.13198 D41 -0.00738 0.00005 -0.00039 0.00049 0.00008 -0.00730 D42 1.05990 -0.00008 0.00160 -0.00111 0.00058 1.06049 D43 -2.08179 -0.00011 0.00090 -0.00062 0.00039 -2.08140 D44 -1.03739 0.00000 0.00081 -0.00107 -0.00026 -1.03765 D45 2.10410 -0.00002 0.00011 -0.00059 -0.00045 2.10365 D46 -3.13679 0.00002 0.00075 -0.00089 -0.00017 -3.13695 D47 0.00470 -0.00001 0.00005 -0.00041 -0.00036 0.00435 D48 -3.13790 -0.00003 -0.00036 0.00050 0.00016 -3.13774 D49 0.00729 -0.00007 0.00057 -0.00040 0.00020 0.00749 D50 -0.01313 0.00002 -0.00123 0.00063 -0.00063 -0.01377 D51 3.13206 -0.00002 -0.00030 -0.00028 -0.00059 3.13147 D52 -0.00425 0.00007 -0.00055 0.00014 -0.00045 -0.00469 D53 3.13772 0.00002 -0.00111 0.00103 -0.00009 3.13763 D54 3.14086 0.00003 0.00036 -0.00075 -0.00040 3.14045 D55 -0.00036 -0.00002 -0.00020 0.00014 -0.00005 -0.00041 D56 -0.00071 -0.00004 0.00028 0.00019 0.00049 -0.00022 D57 3.14050 0.00002 0.00086 -0.00072 0.00013 3.14062 D58 3.14078 -0.00006 -0.00045 0.00069 0.00029 3.14107 D59 -0.00120 0.00000 0.00014 -0.00022 -0.00007 -0.00127 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.111733 0.001800 NO RMS Displacement 0.020254 0.001200 NO Predicted change in Energy=-6.847606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806471 -0.945780 0.166198 2 1 0 -0.538406 0.053230 0.506903 3 1 0 -1.891877 -1.018325 0.213635 4 6 0 -0.291172 -1.229008 -1.219592 5 1 0 -0.552899 -0.647850 -2.083687 6 6 0 0.514032 -2.286221 -1.188750 7 1 0 1.027079 -2.721461 -2.026444 8 6 0 -0.144045 -2.020785 0.985387 9 1 0 -0.277283 -2.130682 2.045176 10 6 0 0.606444 -2.784114 0.197652 11 1 0 1.195278 -3.629727 0.502099 12 6 0 -3.570615 -4.028510 -1.603207 13 1 0 -2.741649 -3.495838 -2.066140 14 1 0 -3.448961 -5.081966 -1.851996 15 6 0 -3.605570 -3.800370 -0.115539 16 1 0 -2.798685 -4.058023 0.543563 17 6 0 -4.757936 -3.226397 0.219656 18 1 0 -5.064291 -2.941657 1.209443 19 6 0 -4.906008 -3.493990 -2.047216 20 1 0 -5.240550 -3.494507 -3.067550 21 6 0 -5.575980 -3.037607 -0.994348 22 1 0 -6.556250 -2.597750 -1.004743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089018 0.000000 3 H 1.088861 1.751033 0.000000 4 C 1.505378 2.164727 2.158884 0.000000 5 H 2.283647 2.683818 2.684734 1.073735 0.000000 6 C 2.318705 3.075044 3.059843 1.329287 2.150236 7 H 3.364911 4.070319 4.054495 2.148537 2.607580 8 C 1.505162 2.164718 2.157648 2.347442 3.386935 9 H 2.283548 2.684016 2.683057 3.387022 4.395710 10 C 2.318790 3.075197 3.059390 2.287498 3.333498 11 H 3.365026 4.070608 4.053783 3.307144 4.316712 12 C 4.502722 5.505221 3.896189 4.328870 4.557009 13 H 3.902697 4.906191 3.472399 3.443835 3.591931 14 H 5.306967 6.356570 4.817108 5.021639 5.301155 15 C 4.007869 4.964389 3.284034 4.337749 4.809448 16 H 3.714482 4.691760 3.189188 4.171290 4.855438 17 C 4.562691 5.351906 3.617999 5.100292 5.443953 18 H 4.816733 5.472343 3.841231 5.622814 6.038121 19 C 5.310252 6.179178 4.508365 5.206901 5.201096 20 H 6.050966 6.890088 5.302006 5.748372 5.571850 21 C 5.335806 6.097883 4.371423 5.590256 5.668239 22 H 6.095906 6.747386 5.073008 6.416449 6.403628 6 7 8 9 10 6 C 0.000000 7 H 1.074422 0.000000 8 C 2.287005 3.306600 0.000000 9 H 3.332964 4.316071 1.073771 0.000000 10 C 1.475991 2.264391 1.329071 2.149718 0.000000 11 H 2.264526 2.691983 2.148499 2.607039 1.074465 12 C 4.460010 4.798573 4.740586 5.268632 4.715870 13 H 3.582241 3.847668 4.270263 4.983941 4.103783 14 H 4.895039 5.063335 5.323913 5.827313 5.091905 15 C 4.518357 5.126113 4.044888 4.305118 4.344183 16 H 4.136942 4.798730 3.375302 3.510976 3.652041 17 C 5.537255 6.226261 4.829890 4.960783 5.382626 18 H 6.107259 6.901032 5.010691 4.926619 5.762444 19 C 5.618942 5.983206 5.834664 6.327036 5.994204 20 H 6.172930 6.400365 6.676265 7.254930 6.734504 21 C 6.139269 6.690707 5.870195 6.175549 6.301387 22 H 7.079534 7.652847 6.738685 6.996113 7.265306 11 12 13 14 15 11 H 0.000000 12 C 5.225426 0.000000 13 H 4.702465 1.088683 0.000000 14 H 5.405528 1.089250 1.749843 0.000000 15 C 4.843422 1.505465 2.154980 2.163861 0.000000 16 H 4.017076 2.281528 2.670179 2.685148 1.073249 17 C 5.973543 2.318609 3.059881 3.073808 1.330319 18 H 6.336874 3.365013 4.053544 4.069720 2.149612 19 C 6.613859 1.505367 2.164442 2.163969 2.348698 20 H 7.360745 2.284326 2.692086 2.684658 3.388374 21 C 6.959878 2.318208 3.064660 3.072324 2.288368 22 H 7.963777 3.364410 4.060087 4.067483 3.308095 16 17 18 19 20 16 H 0.000000 17 C 2.152947 0.000000 18 H 2.612018 1.074527 0.000000 19 C 3.386898 2.287409 3.306955 0.000000 20 H 4.395497 3.333245 4.316177 1.073779 0.000000 21 C 3.334634 1.476023 2.264448 1.328789 2.149288 22 H 4.318443 2.264571 2.691994 2.147859 2.605843 21 22 21 C 0.000000 22 H 1.074483 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -1.991040 0.701669 1.081687 2 1 0 -2.593585 1.157624 1.865909 3 1 0 -0.955800 0.980110 1.272387 4 6 0 -2.163688 -0.792927 1.031295 5 1 0 -1.945409 -1.446722 1.854590 6 6 0 -2.615768 -1.149673 -0.166769 7 1 0 -2.832196 -2.149692 -0.494647 8 6 0 -2.433819 1.126603 -0.292682 9 1 0 -2.451282 2.147567 -0.624815 10 6 0 -2.785509 0.057263 -0.999262 11 1 0 -3.141390 0.051577 -2.013062 12 6 0 1.810343 -0.949886 -0.677961 13 1 0 0.949841 -1.478299 -0.271086 14 1 0 2.046847 -1.417258 -1.632998 15 6 0 1.530182 0.522051 -0.824027 16 1 0 0.737448 0.918137 -1.429462 17 6 0 2.390697 1.214519 -0.082575 18 1 0 2.431682 2.283799 0.015243 19 6 0 2.983580 -0.967191 0.265089 20 1 0 3.467343 -1.865195 0.600593 21 6 0 3.305934 0.278022 0.598570 22 1 0 4.101036 0.575660 1.257158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5841217 0.5746615 0.5512212 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.0388816066 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001720 -0.001122 -0.000055 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606348945 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0007 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 -0.000347161 -0.000213680 -0.000026281 2 1 0.000142893 0.000036255 0.000002022 3 1 0.000032860 0.000137941 0.000030583 4 6 0.000057440 -0.000107893 0.000024759 5 1 -0.000016913 -0.000040176 0.000000495 6 6 -0.000009206 0.000059929 -0.000123827 7 1 0.000037376 0.000019233 -0.000013458 8 6 0.000250841 0.000034691 0.000105780 9 1 -0.000018490 -0.000003888 0.000009634 10 6 0.000014867 0.000034391 0.000064671 11 1 0.000012789 0.000033306 -0.000005867 12 6 -0.000083591 0.000241073 0.000354350 13 1 0.000147186 -0.000177969 -0.000252260 14 1 0.000021290 0.000009990 -0.000064195 15 6 -0.001190133 0.000858140 0.000145699 16 1 -0.000058842 -0.000008016 0.000010436 17 6 0.000928226 -0.000888268 -0.000205591 18 1 0.000013288 -0.000017799 -0.000003574 19 6 -0.000124174 -0.000043070 0.000052976 20 1 0.000011756 -0.000015690 -0.000005396 21 6 0.000171946 0.000059241 -0.000115438 22 1 0.000005752 -0.000007740 0.000014483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190133 RMS 0.000263465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059442 RMS 0.000163213 Search for a local minimum. Step number 47 out of a maximum of 132 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 39 40 41 42 43 44 45 46 47 DE= -1.07D-05 DEPred=-6.85D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D+00 3.4773D-01 Trust test= 1.57D+00 RLast= 1.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00031 0.00071 0.00427 0.00799 0.01170 Eigenvalues --- 0.01320 0.01479 0.01704 0.01835 0.01867 Eigenvalues --- 0.02143 0.02169 0.02244 0.03221 0.03954 Eigenvalues --- 0.05115 0.05376 0.05701 0.06088 0.06719 Eigenvalues --- 0.08139 0.08246 0.09125 0.11750 0.15662 Eigenvalues --- 0.15827 0.15946 0.15967 0.16013 0.16017 Eigenvalues --- 0.16039 0.16365 0.19589 0.20892 0.22320 Eigenvalues --- 0.24622 0.28013 0.29134 0.30357 0.31058 Eigenvalues --- 0.31940 0.32277 0.32512 0.32961 0.34838 Eigenvalues --- 0.34955 0.34971 0.35023 0.35117 0.35127 Eigenvalues --- 0.35325 0.35500 0.35763 0.40268 0.41970 Eigenvalues --- 0.46645 0.49488 0.50000 0.50000 0.50000 Eigenvalues --- 0.50011 0.51389 0.55546 0.59875 0.68533 Eigenvalues --- 1.77805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.52013508D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47818 -2.13580 -1.66002 4.06953 -1.75188 Iteration 1 RMS(Cart)= 0.02451588 RMS(Int)= 0.00023864 Iteration 2 RMS(Cart)= 0.00039309 RMS(Int)= 0.00009096 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.55024 0.00000 0.00580 -0.00446 0.00149 -0.54874 Y4 -2.32249 -0.00005 0.00144 -0.00460 -0.00330 -2.32579 Z4 -2.30469 -0.00002 -0.00063 0.00003 -0.00063 -2.30532 X8 -0.27221 0.00015 0.01663 -0.00157 0.01503 -0.25718 Y8 -3.81873 0.00008 0.00132 -0.00011 0.00129 -3.81744 Z8 1.86211 0.00007 -0.00045 0.00136 0.00095 1.86306 X15 -6.81354 -0.00106 -0.00111 0.00436 0.00325 -6.81029 Y15 -7.18166 0.00055 0.01694 0.00639 0.02376 -7.15790 Z15 -0.21834 0.00019 0.00576 -0.00275 0.00278 -0.21556 X17 -8.99120 0.00091 -0.02132 0.00166 -0.01976 -9.01096 Y17 -6.09701 -0.00059 -0.01970 -0.00168 -0.02175 -6.11876 Z17 0.41509 -0.00024 -0.00469 0.00135 -0.00311 0.41198 R1 2.05795 0.00007 0.00011 0.00008 0.00019 2.05813 R2 2.05765 -0.00004 -0.00016 -0.00006 -0.00021 2.05744 R3 2.84475 0.00006 0.00027 0.00015 0.00041 2.84516 R4 2.84434 0.00007 0.00002 -0.00002 0.00005 2.84440 R5 2.02907 -0.00002 0.00000 -0.00008 -0.00008 2.02899 R6 2.51199 -0.00006 -0.00004 -0.00012 -0.00014 2.51185 R7 6.50790 -0.00002 0.03629 -0.01165 0.02459 6.53250 R8 2.03036 0.00002 0.00002 0.00004 0.00006 2.03042 R9 2.78922 0.00005 -0.00025 0.00010 -0.00019 2.78903 R10 2.02913 0.00001 -0.00004 0.00005 0.00001 2.02914 R11 2.51158 -0.00001 -0.00011 0.00024 0.00008 2.51166 R12 2.03044 -0.00002 0.00003 -0.00007 -0.00005 2.03040 R13 2.05731 0.00011 0.00001 0.00024 0.00019 2.05751 R14 2.05838 0.00001 -0.00013 0.00014 0.00001 2.05840 R15 2.84492 0.00006 0.00015 -0.00007 0.00010 2.84502 R16 2.84473 -0.00018 -0.00012 -0.00002 -0.00012 2.84461 R17 2.02815 -0.00004 0.00002 0.00002 0.00004 2.02819 R18 2.03056 -0.00001 0.00003 -0.00003 0.00000 2.03056 R19 2.78928 0.00005 -0.00018 0.00014 -0.00006 2.78922 R20 2.02915 0.00000 0.00000 0.00002 0.00001 2.02916 R21 2.51105 -0.00028 0.00004 -0.00007 -0.00004 2.51101 R22 2.03048 -0.00001 0.00000 0.00000 -0.00001 2.03047 A1 1.86801 -0.00001 -0.00032 0.00003 -0.00029 1.86772 A2 1.95664 -0.00004 -0.00059 -0.00053 -0.00111 1.95553 A3 1.95689 -0.00004 -0.00023 -0.00092 -0.00113 1.95576 A4 1.94850 0.00005 0.00025 0.00064 0.00089 1.94940 A5 1.94702 0.00007 0.00055 0.00089 0.00144 1.94846 A6 1.78850 -0.00003 0.00037 -0.00010 0.00025 1.78876 A7 2.15983 0.00002 -0.00005 -0.00013 -0.00010 2.15973 A8 1.91307 0.00003 -0.00058 0.00034 -0.00027 1.91279 A9 1.67756 -0.00001 -0.00056 0.00179 0.00120 1.67876 A10 2.21029 -0.00006 0.00063 -0.00021 0.00037 2.21066 A11 1.55580 -0.00004 -0.00362 -0.00380 -0.00738 1.54842 A12 1.48390 0.00007 0.00553 0.00229 0.00781 1.49172 A13 2.20600 0.00000 0.00000 0.00010 0.00008 2.20608 A14 1.90499 -0.00002 0.00041 -0.00035 0.00011 1.90509 A15 2.17220 0.00002 -0.00041 0.00024 -0.00019 2.17201 A16 2.15995 0.00000 0.00021 -0.00001 0.00019 2.16013 A17 1.91360 -0.00001 -0.00028 -0.00014 -0.00040 1.91320 A18 2.20963 0.00002 0.00008 0.00015 0.00021 2.20985 A19 1.90459 0.00003 0.00009 0.00026 0.00033 1.90491 A20 2.17237 -0.00002 -0.00017 -0.00016 -0.00032 2.17206 A21 2.20622 -0.00001 0.00008 -0.00010 -0.00001 2.20621 A22 1.86611 -0.00014 -0.00041 -0.00038 -0.00061 1.86550 A23 1.94306 0.00018 0.00112 0.00112 0.00220 1.94526 A24 1.95661 0.00006 0.00049 0.00019 0.00044 1.95705 A25 1.95504 0.00006 -0.00045 -0.00048 -0.00098 1.95406 A26 1.95532 0.00001 -0.00044 -0.00064 -0.00108 1.95424 A27 1.78960 -0.00016 -0.00025 0.00024 0.00010 1.78970 A28 2.43309 -0.00003 -0.00978 -0.00199 -0.01208 2.42101 A29 2.15678 -0.00011 -0.00047 0.00016 -0.00021 2.15658 A30 1.91185 0.00029 0.00026 -0.00019 -0.00015 1.91171 A31 2.21441 -0.00018 0.00021 0.00008 0.00040 2.21480 A32 2.20607 -0.00014 -0.00012 -0.00004 -0.00017 2.20589 A33 1.90502 0.00024 0.00013 0.00012 0.00027 1.90529 A34 2.17210 -0.00010 0.00000 -0.00008 -0.00010 2.17200 A35 2.16094 0.00014 0.00022 0.00001 0.00020 2.16114 A36 1.91295 -0.00032 -0.00004 -0.00015 -0.00014 1.91281 A37 2.20930 0.00018 -0.00018 0.00014 -0.00006 2.20924 A38 1.90533 -0.00006 -0.00008 0.00000 -0.00007 1.90526 A39 2.17237 0.00002 0.00023 -0.00004 0.00018 2.17256 A40 2.20548 0.00004 -0.00014 0.00004 -0.00011 2.20537 D1 -1.03420 -0.00005 -0.00028 -0.00208 -0.00236 -1.03656 D2 2.10841 -0.00007 -0.00119 -0.00177 -0.00295 2.10546 D3 -2.65848 0.00000 0.00446 0.00133 0.00578 -2.65270 D4 1.06162 -0.00005 -0.00093 -0.00196 -0.00289 1.05873 D5 -2.07896 -0.00008 -0.00183 -0.00164 -0.00347 -2.08243 D6 -0.56266 0.00000 0.00381 0.00146 0.00525 -0.55741 D7 -3.13570 0.00004 0.00005 -0.00066 -0.00062 -3.13632 D8 0.00690 0.00001 -0.00085 -0.00035 -0.00120 0.00570 D9 1.52320 0.00009 0.00479 0.00275 0.00752 1.53072 D10 1.03442 0.00005 0.00048 0.00116 0.00164 1.03606 D11 -2.10831 0.00008 0.00131 0.00139 0.00270 -2.10562 D12 -1.06054 0.00004 0.00067 0.00113 0.00180 -1.05874 D13 2.07991 0.00007 0.00150 0.00136 0.00286 2.08277 D14 3.13574 -0.00003 -0.00010 0.00001 -0.00008 3.13566 D15 -0.00699 -0.00001 0.00073 0.00024 0.00097 -0.00602 D16 3.14051 0.00002 0.00126 0.00026 0.00151 -3.14116 D17 -0.00450 -0.00001 0.00068 0.00033 0.00101 -0.00349 D18 -0.00004 0.00000 0.00033 0.00058 0.00091 0.00087 D19 3.13814 -0.00004 -0.00026 0.00066 0.00040 3.13855 D20 1.48711 0.00001 -0.00012 -0.00242 -0.00251 1.48459 D21 -1.65790 -0.00003 -0.00070 -0.00235 -0.00302 -1.66092 D22 -0.13680 0.00008 -0.02385 -0.00683 -0.03058 -0.16737 D23 -2.29859 0.00006 -0.02344 -0.00635 -0.02967 -2.32826 D24 1.76976 0.00012 -0.02400 -0.00640 -0.03025 1.73952 D25 -0.00014 0.00001 -0.00020 -0.00018 -0.00037 -0.00051 D26 -3.13869 0.00003 -0.00015 0.00021 0.00006 -3.13864 D27 3.13812 -0.00003 -0.00077 -0.00011 -0.00086 3.13726 D28 -0.00044 0.00000 -0.00072 0.00028 -0.00044 -0.00087 D29 0.00471 0.00000 -0.00037 -0.00006 -0.00043 0.00428 D30 -3.13999 -0.00002 -0.00042 -0.00045 -0.00087 -3.14086 D31 -3.13806 0.00003 0.00049 0.00018 0.00066 -3.13740 D32 0.00042 0.00000 0.00044 -0.00022 0.00022 0.00064 D33 -2.25252 0.00003 0.04020 0.00546 0.04558 -2.20694 D34 -0.11198 0.00013 0.04005 0.00529 0.04531 -0.06667 D35 1.88138 0.00008 0.04073 0.00639 0.04707 1.92846 D36 -1.03680 0.00002 0.00216 -0.00130 0.00069 -1.03612 D37 2.08788 0.00009 0.00224 0.00157 0.00349 2.09137 D38 1.05171 0.00001 0.00210 -0.00135 0.00075 1.05246 D39 -2.10679 0.00009 0.00217 0.00153 0.00356 -2.10324 D40 -3.13198 -0.00004 0.00120 -0.00220 -0.00095 -3.13293 D41 -0.00730 0.00003 0.00127 0.00067 0.00185 -0.00544 D42 1.06049 -0.00012 -0.00273 -0.00026 -0.00290 1.05758 D43 -2.08140 -0.00013 -0.00283 -0.00124 -0.00394 -2.08534 D44 -1.03765 0.00002 -0.00223 0.00055 -0.00166 -1.03931 D45 2.10365 0.00001 -0.00233 -0.00044 -0.00270 2.10095 D46 -3.13695 0.00003 -0.00132 0.00130 -0.00003 -3.13698 D47 0.00435 0.00002 -0.00142 0.00031 -0.00106 0.00328 D48 -3.13774 -0.00003 0.00041 -0.00252 -0.00205 -3.13980 D49 0.00749 -0.00007 -0.00071 -0.00133 -0.00194 0.00555 D50 -0.01377 0.00004 0.00048 0.00047 0.00087 -0.01290 D51 3.13147 0.00000 -0.00064 0.00167 0.00098 3.13245 D52 -0.00469 0.00009 -0.00023 0.00156 0.00126 -0.00344 D53 3.13763 0.00002 0.00119 -0.00130 -0.00014 3.13749 D54 3.14045 0.00005 -0.00133 0.00273 0.00137 -3.14136 D55 -0.00041 -0.00002 0.00009 -0.00013 -0.00003 -0.00044 D56 -0.00022 -0.00007 0.00107 -0.00109 -0.00001 -0.00023 D57 3.14062 0.00001 -0.00038 0.00184 0.00142 -3.14114 D58 3.14107 -0.00008 0.00096 -0.00211 -0.00108 3.13999 D59 -0.00127 0.00000 -0.00048 0.00082 0.00035 -0.00092 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.140305 0.001800 NO RMS Displacement 0.024642 0.001200 NO Predicted change in Energy=-1.347765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803911 -0.948243 0.166906 2 1 0 -0.536651 0.051659 0.505940 3 1 0 -1.888986 -1.022191 0.217064 4 6 0 -0.290383 -1.230753 -1.219924 5 1 0 -0.556460 -0.651516 -2.083929 6 6 0 0.519753 -2.284103 -1.189316 7 1 0 1.034112 -2.717418 -2.027243 8 6 0 -0.136094 -2.020104 0.985891 9 1 0 -0.266733 -2.129545 2.046057 10 6 0 0.616421 -2.780530 0.197213 11 1 0 1.209768 -3.623145 0.501121 12 6 0 -3.570855 -4.039153 -1.598088 13 1 0 -2.756499 -3.496912 -2.075846 14 1 0 -3.427345 -5.093828 -1.829487 15 6 0 -3.603851 -3.787797 -0.114068 16 1 0 -2.788082 -4.016601 0.544778 17 6 0 -4.768395 -3.237906 0.218012 18 1 0 -5.077385 -2.946565 1.205053 19 6 0 -4.920531 -3.543419 -2.043686 20 1 0 -5.260068 -3.568258 -3.062075 21 6 0 -5.596332 -3.087089 -0.994555 22 1 0 -6.587320 -2.671996 -1.006680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089117 0.000000 3 H 1.088748 1.750832 0.000000 4 C 1.505596 2.164217 2.159621 0.000000 5 H 2.283756 2.683705 2.684697 1.073694 0.000000 6 C 2.318609 3.073381 3.061430 1.329212 2.150327 7 H 3.364907 4.068427 4.056502 2.148539 2.607888 8 C 1.505191 2.164024 2.158601 2.347871 3.387261 9 H 2.283691 2.683741 2.683870 3.387480 4.396055 10 C 2.318520 3.073464 3.060918 2.287440 3.333461 11 H 3.364774 4.068684 4.055605 3.306960 4.316552 12 C 4.508316 5.510724 3.901989 4.334930 4.560560 13 H 3.916408 4.917896 3.483426 3.456849 3.596737 14 H 5.296590 6.347154 4.809693 5.013526 5.295361 15 C 3.997709 4.953135 3.270930 4.329025 4.796165 16 H 3.673492 4.649859 3.143606 4.136861 4.818094 17 C 4.578461 5.367663 3.633234 5.113601 5.452407 18 H 4.830489 5.486016 3.852950 5.633819 6.043461 19 C 5.344925 6.216397 4.545091 5.240733 5.235441 20 H 6.094927 6.938674 5.347840 5.792687 5.620327 21 C 5.375031 6.140326 4.413189 5.625822 5.702549 22 H 6.147882 6.805653 5.127743 6.463287 6.450898 6 7 8 9 10 6 C 0.000000 7 H 1.074452 0.000000 8 C 2.287217 3.306752 0.000000 9 H 3.333180 4.316198 1.073777 0.000000 10 C 1.475889 2.264212 1.329112 2.149876 0.000000 11 H 2.264229 2.691435 2.148509 2.607245 1.074440 12 C 4.469941 4.810081 4.748799 5.276706 4.726576 13 H 3.604257 3.870233 4.292053 5.005868 4.129962 14 H 4.887121 5.058757 5.310976 5.813457 5.080443 15 C 4.519000 5.129975 4.044748 4.307237 4.349962 16 H 4.117087 4.786683 3.348675 3.488842 3.638586 17 C 5.554712 6.243490 4.850866 4.983490 5.404245 18 H 6.123710 6.917416 5.032169 4.951483 5.784698 19 C 5.649117 6.011682 5.864271 6.354753 6.021750 20 H 6.209880 6.435177 6.711030 7.286721 6.765840 21 C 6.171647 6.720557 5.905492 6.210221 6.333450 22 H 7.119994 7.689593 6.783334 7.040119 7.304452 11 12 13 14 15 11 H 0.000000 12 C 5.237757 0.000000 13 H 4.731593 1.088785 0.000000 14 H 5.394206 1.089256 1.749533 0.000000 15 C 4.855564 1.505518 2.156662 2.163223 0.000000 16 H 4.017403 2.281472 2.671842 2.684438 1.073269 17 C 5.997249 2.318258 3.062122 3.071663 1.329970 18 H 6.362514 3.364667 4.056315 4.067162 2.149198 19 C 6.637995 1.505303 2.164771 2.163158 2.348786 20 H 7.386349 2.284390 2.691764 2.684308 3.388509 21 C 6.989092 2.318024 3.066235 3.070606 2.288281 22 H 7.998296 3.364216 4.061871 4.065431 3.307999 16 17 18 19 20 16 H 0.000000 17 C 2.152854 0.000000 18 H 2.611866 1.074525 0.000000 19 C 3.386944 2.287305 3.306834 0.000000 20 H 4.395578 3.333143 4.316046 1.073786 0.000000 21 C 3.334637 1.475989 2.264361 1.328767 2.149240 22 H 4.318471 2.264644 2.692036 2.147777 2.605673 21 22 21 C 0.000000 22 H 1.074480 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.002355 0.713299 1.071570 2 1 0 -2.607769 1.176435 1.849486 3 1 0 -0.968410 0.996486 1.261665 4 6 0 -2.172618 -0.782270 1.038345 5 1 0 -1.953109 -1.426123 1.869061 6 6 0 -2.625003 -1.153019 -0.155262 7 1 0 -2.841383 -2.156829 -0.471477 8 6 0 -2.445160 1.122012 -0.307733 9 1 0 -2.464158 2.139081 -0.651545 10 6 0 -2.795943 0.043994 -1.001540 11 1 0 -3.152372 0.025993 -2.014977 12 6 0 1.811736 -0.952887 -0.660899 13 1 0 0.962949 -1.485920 -0.235588 14 1 0 2.029594 -1.419442 -1.620765 15 6 0 1.523528 0.517998 -0.802379 16 1 0 0.716426 0.910572 -1.390919 17 6 0 2.399645 1.213958 -0.083438 18 1 0 2.440771 2.283602 0.010248 19 6 0 3.006049 -0.965331 0.255287 20 1 0 3.500275 -1.861280 0.580914 21 6 0 3.332585 0.281407 0.578768 22 1 0 4.142401 0.582461 1.217573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6022409 0.5703994 0.5465584 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.6763150727 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003807 -0.000447 -0.000250 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606361910 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0006 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 -0.000249303 -0.000032782 -0.000076229 2 1 0.000100292 0.000024083 -0.000010781 3 1 -0.000008732 0.000080004 0.000024061 4 6 -0.000019470 -0.000078598 0.000252380 5 1 0.000004366 -0.000021898 -0.000022720 6 6 0.000033485 0.000011687 -0.000206419 7 1 -0.000013900 0.000003404 -0.000005250 8 6 0.000235763 0.000046053 -0.000043531 9 1 -0.000016229 -0.000007857 0.000000258 10 6 0.000059082 -0.000016266 0.000144116 11 1 0.000018163 0.000011722 0.000015883 12 6 -0.000018396 0.000240094 0.000183150 13 1 0.000115822 -0.000171085 -0.000094136 14 1 0.000054436 -0.000021098 -0.000057060 15 6 -0.000863373 0.000521718 -0.000053132 16 1 -0.000067984 0.000001352 0.000001763 17 6 0.000639544 -0.000572406 -0.000030382 18 1 0.000012513 0.000019835 -0.000003935 19 6 -0.000161602 -0.000028218 0.000083074 20 1 0.000039727 0.000004553 -0.000008113 21 6 0.000084437 -0.000045768 -0.000123540 22 1 0.000021359 0.000031472 0.000030545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863373 RMS 0.000185156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754991 RMS 0.000112630 Search for a local minimum. Step number 48 out of a maximum of 132 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 41 42 43 44 45 46 47 48 DE= -1.30D-05 DEPred=-1.35D-06 R= 9.62D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D+00 3.2777D-01 Trust test= 9.62D+00 RLast= 1.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00025 0.00061 0.00591 0.00775 0.00948 Eigenvalues --- 0.01332 0.01346 0.01672 0.01835 0.01858 Eigenvalues --- 0.01991 0.02180 0.02209 0.03227 0.03888 Eigenvalues --- 0.05004 0.05249 0.05427 0.06097 0.06398 Eigenvalues --- 0.08132 0.08265 0.09136 0.11749 0.15650 Eigenvalues --- 0.15854 0.15967 0.15991 0.16015 0.16035 Eigenvalues --- 0.16040 0.16332 0.19714 0.21169 0.22438 Eigenvalues --- 0.24639 0.27652 0.28903 0.30365 0.31045 Eigenvalues --- 0.31880 0.32105 0.32514 0.32886 0.34827 Eigenvalues --- 0.34949 0.34961 0.35020 0.35101 0.35121 Eigenvalues --- 0.35320 0.35345 0.35757 0.39490 0.41965 Eigenvalues --- 0.46258 0.49458 0.49985 0.50000 0.50000 Eigenvalues --- 0.50000 0.50681 0.55393 0.58693 0.68790 Eigenvalues --- 1.42688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.23934662D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08565 -0.99893 -1.18875 1.06118 0.04084 Iteration 1 RMS(Cart)= 0.03189883 RMS(Int)= 0.00040477 Iteration 2 RMS(Cart)= 0.00066120 RMS(Int)= 0.00016988 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54874 0.00001 0.00673 -0.00231 0.00473 -0.54402 Y4 -2.32579 -0.00007 -0.00026 -0.00306 -0.00353 -2.32931 Z4 -2.30532 0.00004 -0.00085 0.00031 -0.00060 -2.30592 X8 -0.25718 0.00015 0.01923 0.00044 0.01963 -0.23755 Y8 -3.81744 0.00011 0.00204 0.00036 0.00254 -3.81490 Z8 1.86306 0.00002 -0.00026 0.00057 0.00037 1.86344 X15 -6.81029 -0.00075 -0.00005 0.00225 0.00211 -6.80818 Y15 -7.15790 0.00035 0.02407 0.00548 0.03031 -7.12759 Z15 -0.21556 0.00007 0.00474 -0.00153 0.00283 -0.21273 X17 -9.01096 0.00060 -0.02592 -0.00038 -0.02647 -9.03743 Y17 -6.11876 -0.00039 -0.02584 -0.00278 -0.02932 -6.14807 Z17 0.41198 -0.00013 -0.00363 0.00065 -0.00260 0.40938 R1 2.05813 0.00004 0.00029 -0.00001 0.00029 2.05842 R2 2.05744 0.00000 -0.00026 0.00013 -0.00014 2.05730 R3 2.84516 -0.00004 0.00034 -0.00040 -0.00007 2.84510 R4 2.84440 0.00010 0.00015 0.00020 0.00044 2.84484 R5 2.02899 0.00001 -0.00008 0.00010 0.00001 2.02900 R6 2.51185 0.00003 -0.00013 0.00004 -0.00006 2.51179 R7 6.53250 -0.00002 0.04122 -0.00514 0.03592 6.56842 R8 2.03042 0.00000 0.00006 -0.00005 0.00000 2.03042 R9 2.78903 0.00010 -0.00002 0.00032 0.00024 2.78927 R10 2.02914 0.00000 0.00002 0.00000 0.00002 2.02917 R11 2.51166 -0.00002 0.00007 -0.00007 -0.00007 2.51159 R12 2.03040 0.00001 -0.00006 0.00005 0.00000 2.03039 R13 2.05751 0.00002 0.00030 -0.00041 -0.00027 2.05723 R14 2.05840 0.00004 0.00012 0.00006 0.00018 2.05858 R15 2.84502 -0.00001 -0.00004 -0.00010 -0.00013 2.84488 R16 2.84461 -0.00008 -0.00007 0.00017 0.00013 2.84474 R17 2.02819 -0.00005 0.00000 -0.00009 -0.00009 2.02809 R18 2.03056 0.00000 -0.00001 0.00002 0.00002 2.03058 R19 2.78922 0.00005 0.00001 0.00006 0.00004 2.78925 R20 2.02916 0.00000 0.00000 -0.00002 -0.00002 2.02914 R21 2.51101 -0.00019 -0.00012 0.00002 -0.00011 2.51089 R22 2.03047 -0.00001 -0.00002 0.00001 0.00000 2.03047 A1 1.86772 -0.00001 -0.00027 0.00017 -0.00010 1.86762 A2 1.95553 -0.00002 -0.00163 -0.00010 -0.00172 1.95380 A3 1.95576 -0.00001 -0.00175 0.00008 -0.00165 1.95411 A4 1.94940 0.00005 0.00142 0.00015 0.00157 1.95097 A5 1.94846 0.00006 0.00215 0.00000 0.00215 1.95060 A6 1.78876 -0.00007 0.00013 -0.00032 -0.00023 1.78853 A7 2.15973 0.00000 -0.00007 -0.00005 0.00000 2.15973 A8 1.91279 0.00008 -0.00010 0.00039 0.00025 1.91304 A9 1.67876 0.00003 0.00509 0.00084 0.00586 1.68462 A10 2.21066 -0.00008 0.00018 -0.00034 -0.00025 2.21041 A11 1.54842 -0.00003 -0.00449 -0.00212 -0.00654 1.54188 A12 1.49172 0.00001 0.00078 0.00157 0.00233 1.49405 A13 2.20608 0.00001 0.00011 0.00001 0.00008 2.20616 A14 1.90509 -0.00004 0.00002 -0.00014 -0.00005 1.90504 A15 2.17201 0.00003 -0.00013 0.00013 -0.00003 2.17198 A16 2.16013 -0.00004 0.00014 -0.00018 -0.00006 2.16007 A17 1.91320 0.00006 -0.00029 0.00037 0.00012 1.91333 A18 2.20985 -0.00003 0.00015 -0.00020 -0.00007 2.20978 A19 1.90491 -0.00004 0.00026 -0.00030 -0.00008 1.90484 A20 2.17206 0.00003 -0.00022 0.00032 0.00011 2.17217 A21 2.20621 0.00001 -0.00004 -0.00001 -0.00003 2.20618 A22 1.86550 -0.00012 -0.00102 -0.00039 -0.00107 1.86443 A23 1.94526 0.00010 0.00255 -0.00061 0.00178 1.94704 A24 1.95705 0.00008 0.00094 0.00075 0.00130 1.95835 A25 1.95406 0.00006 -0.00115 0.00008 -0.00115 1.95290 A26 1.95424 0.00002 -0.00130 0.00054 -0.00076 1.95348 A27 1.78970 -0.00014 0.00009 -0.00034 -0.00001 1.78969 A28 2.42101 0.00002 -0.01412 -0.00051 -0.01543 2.40559 A29 2.15658 -0.00009 -0.00019 -0.00017 -0.00018 2.15640 A30 1.91171 0.00025 -0.00005 0.00044 0.00001 1.91172 A31 2.21480 -0.00016 0.00029 -0.00028 0.00019 2.21500 A32 2.20589 -0.00007 -0.00007 0.00014 0.00006 2.20595 A33 1.90529 0.00013 0.00015 -0.00012 0.00005 1.90534 A34 2.17200 -0.00006 -0.00008 -0.00002 -0.00011 2.17189 A35 2.16114 0.00007 0.00012 -0.00022 -0.00014 2.16099 A36 1.91281 -0.00020 -0.00016 0.00007 0.00000 1.91281 A37 2.20924 0.00014 0.00004 0.00015 0.00014 2.20938 A38 1.90526 -0.00004 -0.00002 -0.00005 -0.00004 1.90522 A39 2.17256 -0.00002 0.00006 -0.00020 -0.00016 2.17240 A40 2.20537 0.00006 -0.00004 0.00026 0.00020 2.20557 D1 -1.03656 -0.00003 -0.00392 0.00002 -0.00391 -1.04047 D2 2.10546 -0.00005 -0.00454 0.00002 -0.00451 2.10095 D3 -2.65270 -0.00001 -0.00193 0.00202 0.00006 -2.65264 D4 1.05873 -0.00002 -0.00440 0.00028 -0.00413 1.05461 D5 -2.08243 -0.00004 -0.00502 0.00028 -0.00473 -2.08716 D6 -0.55741 0.00000 -0.00241 0.00228 -0.00016 -0.55757 D7 -3.13632 0.00003 -0.00111 0.00016 -0.00097 -3.13729 D8 0.00570 0.00001 -0.00173 0.00016 -0.00157 0.00413 D9 1.53072 0.00004 0.00088 0.00217 0.00300 1.53372 D10 1.03606 0.00005 0.00267 0.00052 0.00319 1.03925 D11 -2.10562 0.00006 0.00440 0.00044 0.00485 -2.10077 D12 -1.05874 0.00002 0.00273 0.00024 0.00296 -1.05578 D13 2.08277 0.00004 0.00446 0.00016 0.00462 2.08738 D14 3.13566 -0.00002 -0.00005 0.00025 0.00020 3.13586 D15 -0.00602 0.00000 0.00168 0.00017 0.00186 -0.00416 D16 -3.14116 0.00001 0.00178 -0.00094 0.00082 -3.14034 D17 -0.00349 -0.00002 0.00120 -0.00041 0.00078 -0.00271 D18 0.00087 -0.00001 0.00114 -0.00093 0.00020 0.00107 D19 3.13855 -0.00003 0.00056 -0.00041 0.00016 3.13871 D20 1.48459 -0.00002 -0.00392 -0.00236 -0.00621 1.47839 D21 -1.66092 -0.00005 -0.00450 -0.00183 -0.00625 -1.66717 D22 -0.16737 0.00003 -0.03133 -0.00736 -0.03853 -0.20590 D23 -2.32826 0.00003 -0.03114 -0.00710 -0.03803 -2.36629 D24 1.73952 0.00011 -0.03168 -0.00687 -0.03833 1.70119 D25 -0.00051 0.00001 -0.00009 0.00053 0.00046 -0.00005 D26 -3.13864 0.00002 0.00049 -0.00002 0.00047 -3.13817 D27 3.13726 -0.00001 -0.00065 0.00104 0.00042 3.13767 D28 -0.00087 0.00000 -0.00008 0.00049 0.00043 -0.00045 D29 0.00428 -0.00001 -0.00106 -0.00041 -0.00149 0.00279 D30 -3.14086 -0.00002 -0.00166 0.00015 -0.00150 3.14082 D31 -3.13740 0.00001 0.00073 -0.00049 0.00022 -3.13718 D32 0.00064 0.00000 0.00013 0.00007 0.00021 0.00085 D33 -2.20694 0.00002 0.04993 0.00856 0.05834 -2.14860 D34 -0.06667 0.00008 0.04939 0.00802 0.05730 -0.00938 D35 1.92846 0.00002 0.05166 0.00768 0.05920 1.98766 D36 -1.03612 0.00004 0.00121 0.00118 0.00210 -1.03402 D37 2.09137 0.00007 0.00462 0.00028 0.00435 2.09573 D38 1.05246 0.00000 0.00087 0.00031 0.00117 1.05363 D39 -2.10324 0.00003 0.00428 -0.00059 0.00343 -2.09981 D40 -3.13293 -0.00003 -0.00118 0.00079 -0.00030 -3.13324 D41 -0.00544 0.00001 0.00223 -0.00011 0.00196 -0.00349 D42 1.05758 -0.00007 -0.00377 -0.00108 -0.00465 1.05293 D43 -2.08534 -0.00006 -0.00475 0.00042 -0.00403 -2.08937 D44 -1.03931 0.00000 -0.00220 -0.00149 -0.00366 -1.04297 D45 2.10095 0.00001 -0.00318 0.00002 -0.00304 2.09791 D46 -3.13698 0.00001 -0.00024 -0.00164 -0.00191 -3.13889 D47 0.00328 0.00002 -0.00122 -0.00014 -0.00129 0.00199 D48 -3.13980 0.00000 -0.00226 0.00180 -0.00036 -3.14015 D49 0.00555 -0.00003 -0.00238 0.00030 -0.00189 0.00366 D50 -0.01290 0.00004 0.00128 0.00086 0.00199 -0.01090 D51 3.13245 0.00001 0.00116 -0.00063 0.00046 3.13290 D52 -0.00344 0.00004 0.00160 -0.00040 0.00106 -0.00238 D53 3.13749 0.00003 0.00010 0.00188 0.00194 3.13943 D54 -3.14136 0.00001 0.00148 -0.00186 -0.00045 3.14138 D55 -0.00044 0.00000 -0.00002 0.00043 0.00044 0.00000 D56 -0.00023 -0.00004 -0.00010 0.00032 0.00026 0.00003 D57 -3.14114 -0.00002 0.00143 -0.00202 -0.00064 3.14140 D58 3.13999 -0.00002 -0.00111 0.00187 0.00090 3.14089 D59 -0.00092 -0.00001 0.00042 -0.00046 0.00000 -0.00093 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.182968 0.001800 NO RMS Displacement 0.032113 0.001200 NO Predicted change in Energy=-5.257390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793949 -0.945839 0.168415 2 1 0 -0.518283 0.053139 0.503911 3 1 0 -1.879124 -1.012497 0.224708 4 6 0 -0.287882 -1.232620 -1.220242 5 1 0 -0.556699 -0.654577 -2.084208 6 6 0 0.520366 -2.287432 -1.191486 7 1 0 1.030192 -2.723181 -2.030921 8 6 0 -0.125705 -2.018761 0.986089 9 1 0 -0.251793 -2.126076 2.047035 10 6 0 0.622287 -2.781681 0.195582 11 1 0 1.215666 -3.624632 0.498485 12 6 0 -3.571550 -4.053204 -1.591147 13 1 0 -2.776566 -3.499012 -2.087142 14 1 0 -3.398342 -5.108172 -1.800259 15 6 0 -3.602733 -3.771759 -0.112570 16 1 0 -2.776062 -3.961670 0.544963 17 6 0 -4.782403 -3.253420 0.216635 18 1 0 -5.094266 -2.951818 1.199692 19 6 0 -4.938847 -3.608792 -2.037407 20 1 0 -5.283286 -3.664039 -3.052939 21 6 0 -5.622198 -3.153000 -0.993019 22 1 0 -6.625555 -2.768819 -1.006569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 H 1.088676 1.750834 0.000000 4 C 1.505561 2.163091 2.160644 0.000000 5 H 2.283732 2.683411 2.684773 1.073701 0.000000 6 C 2.318756 3.071064 3.064085 1.329180 2.150171 7 H 3.365043 4.065846 4.059362 2.148556 2.607716 8 C 1.505424 2.163188 2.160265 2.347810 3.387252 9 H 2.283879 2.683510 2.684984 3.387427 4.396071 10 C 2.318788 3.071184 3.063970 2.287478 3.333470 11 H 3.365031 4.066031 4.059055 3.307023 4.316573 12 C 4.524030 5.529355 3.925244 4.344623 4.569803 13 H 3.941700 4.942790 3.511810 3.475859 3.608133 14 H 5.289949 6.343743 4.814880 5.003128 5.290564 15 C 3.994252 4.952143 3.270797 4.320000 4.783565 16 H 3.628471 4.606294 3.099142 4.093251 4.772313 17 C 4.608147 5.403571 3.667538 5.133125 5.468495 18 H 4.855946 5.518469 3.879266 5.649164 6.053992 19 C 5.397883 6.277692 4.606497 5.286343 5.285148 20 H 6.157912 7.012406 5.418668 5.850183 5.686468 21 C 5.434380 6.210481 4.480538 5.674013 5.752572 22 H 6.221854 6.895198 5.208581 6.524696 6.516312 6 7 8 9 10 6 C 0.000000 7 H 1.074453 0.000000 8 C 2.287231 3.306759 0.000000 9 H 3.333209 4.316219 1.073788 0.000000 10 C 1.476018 2.264316 1.329074 2.149816 0.000000 11 H 2.264409 2.691637 2.148454 2.607127 1.074437 12 C 4.474535 4.810238 4.759722 5.288760 4.732594 13 H 3.624898 3.885419 4.320064 5.034962 4.156632 14 H 4.866565 5.035207 5.293236 5.796148 5.055829 15 C 4.513007 5.122849 4.045958 4.312883 4.350403 16 H 4.084700 4.759896 3.315702 3.463749 3.614307 17 C 5.570934 6.254512 4.878656 5.014747 5.425279 18 H 6.138668 6.928068 5.059923 4.984915 5.806561 19 C 5.680192 6.034382 5.902208 6.391367 6.049509 20 H 6.248394 6.464498 6.754356 7.327413 6.797590 21 C 6.206424 6.746576 5.951034 6.256017 6.367436 22 H 7.164504 7.724107 6.839687 7.096650 7.346872 11 12 13 14 15 11 H 0.000000 12 C 5.240962 0.000000 13 H 4.758063 1.088642 0.000000 14 H 5.364158 1.089351 1.748801 0.000000 15 C 4.859218 1.505448 2.157748 2.162422 0.000000 16 H 4.006202 2.281260 2.672458 2.683610 1.073220 17 C 6.016151 2.318166 3.064488 3.069786 1.329915 18 H 6.384326 3.364595 4.058871 4.065184 2.149187 19 C 6.656503 1.505374 2.165637 2.162761 2.348777 20 H 7.406115 2.284365 2.691402 2.684724 3.388456 21 C 7.014514 2.318034 3.068299 3.069181 2.288295 22 H 8.030090 3.364271 4.063931 4.064163 3.307956 16 17 18 19 20 16 H 0.000000 17 C 2.152863 0.000000 18 H 2.611999 1.074534 0.000000 19 C 3.386856 2.287240 3.306747 0.000000 20 H 4.395413 3.333108 4.316001 1.073777 0.000000 21 C 3.334640 1.476009 2.264325 1.328707 2.149255 22 H 4.318418 2.264569 2.691825 2.147828 2.605904 21 22 21 C 0.000000 22 H 1.074478 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.026376 0.731231 1.058849 2 1 0 -2.643982 1.201814 1.822799 3 1 0 -0.996946 1.025814 1.255598 4 6 0 -2.186944 -0.765711 1.048895 5 1 0 -1.969365 -1.394503 1.891577 6 6 0 -2.629060 -1.159020 -0.141299 7 1 0 -2.837610 -2.169197 -0.442128 8 6 0 -2.460584 1.114112 -0.330816 9 1 0 -2.483061 2.125189 -0.691701 10 6 0 -2.801051 0.022785 -1.008701 11 1 0 -3.150838 -0.014047 -2.023939 12 6 0 1.813660 -0.957975 -0.634538 13 1 0 0.980047 -1.494254 -0.184390 14 1 0 2.006415 -1.426889 -1.598723 15 6 0 1.515512 0.511017 -0.774342 16 1 0 0.690049 0.897443 -1.340987 17 6 0 2.410938 1.213899 -0.086708 18 1 0 2.451066 2.284175 0.000032 19 6 0 3.034447 -0.961378 0.246267 20 1 0 3.540529 -1.853979 0.562719 21 6 0 3.366227 0.288174 0.552868 22 1 0 4.193072 0.595637 1.166298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6221997 0.5651531 0.5409293 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.1968669259 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006149 -0.000062 -0.000599 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606369551 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0006 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 0.000005643 0.000034524 -0.000010316 2 1 0.000009627 -0.000013866 0.000003607 3 1 -0.000002375 -0.000004630 -0.000001854 4 6 -0.000067531 -0.000108686 0.000161538 5 1 0.000005983 -0.000007873 -0.000009856 6 6 0.000050306 -0.000019817 -0.000121318 7 1 -0.000021680 0.000011199 -0.000000528 8 6 0.000131913 0.000175400 0.000028876 9 1 -0.000001954 0.000001663 0.000003590 10 6 0.000005561 -0.000038105 0.000009003 11 1 0.000008047 0.000008587 0.000008988 12 6 -0.000116816 0.000045092 0.000145544 13 1 0.000129135 -0.000018133 -0.000063118 14 1 0.000034398 -0.000010207 -0.000051884 15 6 -0.000879690 0.000379388 -0.000030122 16 1 -0.000036391 -0.000025767 0.000019825 17 6 0.000686088 -0.000358926 -0.000053038 18 1 0.000005239 -0.000019569 -0.000000994 19 6 -0.000039619 0.000007723 -0.000011350 20 1 0.000008279 -0.000021987 -0.000006006 21 6 0.000083460 -0.000001148 -0.000035946 22 1 0.000002379 -0.000014863 0.000015360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879690 RMS 0.000160968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763765 RMS 0.000103974 Search for a local minimum. Step number 49 out of a maximum of 132 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 42 43 44 45 46 47 48 49 DE= -7.64D-06 DEPred=-5.26D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D+00 4.1903D-01 Trust test= 1.45D+00 RLast= 1.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00062 0.00513 0.00763 0.00879 Eigenvalues --- 0.01315 0.01338 0.01661 0.01835 0.01858 Eigenvalues --- 0.01966 0.02173 0.02220 0.03221 0.03849 Eigenvalues --- 0.04896 0.05219 0.05420 0.06097 0.06332 Eigenvalues --- 0.08128 0.08302 0.09126 0.11672 0.15592 Eigenvalues --- 0.15840 0.15961 0.15968 0.16011 0.16018 Eigenvalues --- 0.16038 0.16300 0.19531 0.21023 0.22455 Eigenvalues --- 0.24670 0.27068 0.28778 0.30370 0.31124 Eigenvalues --- 0.31691 0.32014 0.32537 0.33011 0.34842 Eigenvalues --- 0.34935 0.34957 0.35020 0.35101 0.35119 Eigenvalues --- 0.35252 0.35397 0.35844 0.37595 0.41932 Eigenvalues --- 0.46261 0.49408 0.49975 0.50000 0.50000 Eigenvalues --- 0.50000 0.50548 0.55510 0.57814 0.68620 Eigenvalues --- 1.35128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.64479050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07336 0.22269 -0.98525 1.58341 -0.89421 Iteration 1 RMS(Cart)= 0.00284762 RMS(Int)= 0.00011545 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00011540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54402 0.00002 0.00294 -0.00222 0.00050 -0.54351 Y4 -2.32931 -0.00005 0.00307 -0.00271 0.00046 -2.32886 Z4 -2.30592 0.00004 0.00011 0.00003 0.00018 -2.30574 X8 -0.23755 0.00013 0.00024 -0.00060 -0.00036 -0.23791 Y8 -3.81490 0.00012 0.00018 0.00024 0.00035 -3.81456 Z8 1.86344 0.00003 -0.00089 0.00078 -0.00013 1.86331 X15 -6.80818 -0.00076 -0.00420 0.00209 -0.00202 -6.81020 Y15 -7.12759 0.00025 -0.00539 0.00381 -0.00204 -7.12963 Z15 -0.21273 0.00004 0.00100 -0.00185 -0.00069 -0.21342 X17 -9.03743 0.00061 0.00103 0.00073 0.00188 -9.03555 Y17 -6.14807 -0.00031 0.00214 -0.00134 0.00123 -6.14684 Z17 0.40938 -0.00010 -0.00022 0.00105 0.00065 0.41003 R1 2.05842 -0.00001 0.00010 -0.00006 0.00004 2.05846 R2 2.05730 0.00000 -0.00011 0.00005 -0.00006 2.05724 R3 2.84510 -0.00003 -0.00002 -0.00011 -0.00013 2.84496 R4 2.84484 -0.00002 -0.00002 -0.00008 -0.00015 2.84469 R5 2.02900 0.00000 0.00000 0.00002 0.00001 2.02901 R6 2.51179 0.00001 0.00000 0.00001 -0.00001 2.51178 R7 6.56842 -0.00003 0.00710 -0.00617 0.00106 6.56949 R8 2.03042 -0.00001 0.00001 -0.00004 -0.00003 2.03039 R9 2.78927 0.00004 0.00004 0.00011 0.00017 2.78944 R10 2.02917 0.00000 0.00002 -0.00001 0.00001 2.02918 R11 2.51159 0.00005 -0.00007 0.00011 0.00007 2.51166 R12 2.03039 0.00000 -0.00004 0.00003 -0.00001 2.03039 R13 2.05723 0.00008 0.00020 0.00000 0.00035 2.05759 R14 2.05858 0.00003 0.00004 0.00006 0.00010 2.05868 R15 2.84488 0.00002 -0.00006 -0.00005 -0.00007 2.84482 R16 2.84474 -0.00013 0.00001 0.00000 -0.00001 2.84473 R17 2.02809 -0.00001 0.00000 0.00000 0.00000 2.02809 R18 2.03058 -0.00001 -0.00002 0.00002 0.00000 2.03057 R19 2.78925 0.00004 0.00007 0.00007 0.00014 2.78939 R20 2.02914 0.00000 -0.00001 0.00001 0.00000 2.02915 R21 2.51089 -0.00012 -0.00011 0.00007 -0.00006 2.51083 R22 2.03047 -0.00001 0.00000 -0.00001 -0.00001 2.03046 A1 1.86762 0.00000 0.00000 0.00009 0.00009 1.86771 A2 1.95380 0.00000 -0.00060 0.00027 -0.00033 1.95348 A3 1.95411 -0.00001 -0.00081 0.00035 -0.00047 1.95364 A4 1.95097 0.00000 0.00069 -0.00031 0.00037 1.95134 A5 1.95060 0.00001 0.00078 -0.00040 0.00039 1.95099 A6 1.78853 -0.00001 -0.00005 -0.00001 -0.00005 1.78847 A7 2.15973 0.00000 0.00013 -0.00010 -0.00002 2.15971 A8 1.91304 0.00005 0.00006 0.00014 0.00023 1.91327 A9 1.68462 0.00006 -0.00108 0.00194 0.00091 1.68553 A10 2.21041 -0.00005 -0.00019 -0.00004 -0.00021 2.21020 A11 1.54188 -0.00003 0.00209 -0.00124 0.00080 1.54268 A12 1.49405 -0.00001 -0.00115 -0.00035 -0.00149 1.49257 A13 2.20616 0.00000 -0.00004 0.00002 -0.00001 2.20615 A14 1.90504 -0.00004 -0.00007 -0.00013 -0.00023 1.90481 A15 2.17198 0.00004 0.00010 0.00012 0.00024 2.17222 A16 2.16007 -0.00001 -0.00005 0.00000 -0.00004 2.16003 A17 1.91333 0.00001 0.00004 0.00001 0.00004 1.91337 A18 2.20978 0.00000 0.00000 0.00000 0.00000 2.20979 A19 1.90484 -0.00001 0.00001 0.00000 0.00002 1.90485 A20 2.17217 0.00001 0.00003 0.00004 0.00006 2.17223 A21 2.20618 0.00000 -0.00004 -0.00004 -0.00008 2.20610 A22 1.86443 -0.00006 -0.00052 -0.00019 -0.00094 1.86349 A23 1.94704 0.00006 0.00102 -0.00027 0.00092 1.94796 A24 1.95835 0.00003 0.00019 0.00043 0.00081 1.95916 A25 1.95290 0.00004 -0.00017 0.00007 -0.00006 1.95285 A26 1.95348 0.00001 -0.00039 0.00007 -0.00032 1.95316 A27 1.78969 -0.00009 -0.00007 -0.00009 -0.00033 1.78936 A28 2.40559 0.00006 -0.00054 -0.00044 -0.00025 2.40534 A29 2.15640 -0.00008 0.00003 -0.00012 -0.00019 2.15620 A30 1.91172 0.00021 0.00016 0.00022 0.00060 1.91232 A31 2.21500 -0.00013 -0.00018 -0.00010 -0.00039 2.21461 A32 2.20595 -0.00008 -0.00005 0.00011 0.00005 2.20601 A33 1.90534 0.00013 0.00011 -0.00018 -0.00006 1.90528 A34 2.17189 -0.00006 -0.00006 0.00008 0.00001 2.17190 A35 2.16099 0.00010 0.00000 -0.00003 -0.00001 2.16098 A36 1.91281 -0.00023 -0.00014 -0.00002 -0.00020 1.91261 A37 2.20938 0.00013 0.00015 0.00005 0.00021 2.20959 A38 1.90522 -0.00003 -0.00005 0.00007 -0.00001 1.90520 A39 2.17240 0.00000 -0.00003 -0.00007 -0.00008 2.17232 A40 2.20557 0.00003 0.00008 0.00000 0.00009 2.20566 D1 -1.04047 0.00000 -0.00149 0.00063 -0.00085 -1.04132 D2 2.10095 -0.00001 -0.00171 0.00053 -0.00119 2.09977 D3 -2.65264 0.00000 -0.00330 0.00085 -0.00243 -2.65507 D4 1.05461 0.00001 -0.00143 0.00072 -0.00070 1.05390 D5 -2.08716 -0.00001 -0.00165 0.00062 -0.00104 -2.08820 D6 -0.55757 0.00001 -0.00324 0.00094 -0.00228 -0.55985 D7 -3.13729 0.00001 -0.00020 0.00009 -0.00010 -3.13739 D8 0.00413 0.00000 -0.00042 -0.00001 -0.00044 0.00370 D9 1.53372 0.00001 -0.00201 0.00031 -0.00168 1.53205 D10 1.03925 0.00000 0.00138 -0.00062 0.00077 1.04002 D11 -2.10077 0.00000 0.00167 -0.00064 0.00104 -2.09974 D12 -1.05578 0.00000 0.00140 -0.00070 0.00071 -1.05507 D13 2.08738 0.00000 0.00169 -0.00072 0.00098 2.08836 D14 3.13586 0.00000 0.00025 -0.00013 0.00011 3.13598 D15 -0.00416 0.00000 0.00054 -0.00015 0.00038 -0.00378 D16 -3.14034 0.00001 0.00053 -0.00022 0.00032 -3.14002 D17 -0.00271 0.00001 0.00018 0.00015 0.00033 -0.00237 D18 0.00107 0.00000 0.00030 -0.00033 -0.00003 0.00105 D19 3.13871 -0.00001 -0.00005 0.00005 -0.00002 3.13869 D20 1.47839 -0.00005 0.00208 -0.00215 -0.00012 1.47827 D21 -1.66717 -0.00005 0.00173 -0.00177 -0.00010 -1.66727 D22 -0.20590 0.00002 0.01074 -0.00460 0.00609 -0.19981 D23 -2.36629 0.00002 0.01047 -0.00443 0.00598 -2.36031 D24 1.70119 0.00006 0.01083 -0.00457 0.00614 1.70734 D25 -0.00005 -0.00001 0.00018 -0.00025 -0.00008 -0.00013 D26 -3.13817 0.00001 0.00024 -0.00001 0.00023 -3.13794 D27 3.13767 -0.00002 -0.00016 0.00011 -0.00007 3.13760 D28 -0.00045 0.00000 -0.00010 0.00035 0.00024 -0.00020 D29 0.00279 0.00001 -0.00046 0.00024 -0.00021 0.00258 D30 3.14082 -0.00001 -0.00052 -0.00001 -0.00053 3.14030 D31 -3.13718 0.00001 -0.00016 0.00022 0.00007 -3.13711 D32 0.00085 -0.00001 -0.00022 -0.00002 -0.00025 0.00061 D33 -2.14860 0.00001 -0.01182 0.00433 -0.00738 -2.15598 D34 -0.00938 0.00006 -0.01175 0.00412 -0.00751 -0.01689 D35 1.98766 0.00001 -0.01110 0.00410 -0.00684 1.98081 D36 -1.03402 0.00000 -0.00002 0.00017 0.00032 -1.03370 D37 2.09573 0.00002 0.00117 0.00054 0.00203 2.09776 D38 1.05363 -0.00001 -0.00010 -0.00021 -0.00029 1.05334 D39 -2.09981 0.00002 0.00109 0.00016 0.00142 -2.09838 D40 -3.13324 -0.00002 -0.00069 -0.00015 -0.00090 -3.13413 D41 -0.00349 0.00000 0.00050 0.00022 0.00082 -0.00267 D42 1.05293 -0.00003 -0.00114 0.00020 -0.00111 1.05182 D43 -2.08937 -0.00004 -0.00141 -0.00015 -0.00180 -2.09117 D44 -1.04297 0.00002 -0.00033 0.00010 -0.00024 -1.04321 D45 2.09791 0.00001 -0.00060 -0.00025 -0.00093 2.09698 D46 -3.13889 0.00001 0.00011 0.00003 0.00018 -3.13871 D47 0.00199 0.00000 -0.00016 -0.00031 -0.00051 0.00148 D48 -3.14015 -0.00002 -0.00072 -0.00034 -0.00112 -3.14127 D49 0.00366 -0.00001 -0.00064 -0.00007 -0.00082 0.00283 D50 -0.01090 0.00001 0.00053 0.00005 0.00067 -0.01024 D51 3.13290 0.00002 0.00060 0.00032 0.00096 3.13387 D52 -0.00238 0.00001 0.00054 -0.00014 0.00050 -0.00188 D53 3.13943 -0.00001 -0.00004 -0.00021 -0.00022 3.13921 D54 3.14138 0.00002 0.00062 0.00012 0.00079 -3.14102 D55 0.00000 0.00000 0.00004 0.00005 0.00007 0.00007 D56 0.00003 -0.00001 -0.00020 0.00029 0.00005 0.00008 D57 3.14140 0.00001 0.00040 0.00036 0.00079 -3.14100 D58 3.14089 -0.00002 -0.00048 -0.00007 -0.00066 3.14023 D59 -0.00093 0.00000 0.00011 -0.00001 0.00007 -0.00085 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.015435 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-1.003524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793044 -0.944939 0.168529 2 1 0 -0.515319 0.053534 0.503904 3 1 0 -1.878281 -1.009628 0.225294 4 6 0 -0.287616 -1.232378 -1.220147 5 1 0 -0.556007 -0.654102 -2.084099 6 6 0 0.519863 -2.287782 -1.191709 7 1 0 1.029221 -2.723746 -2.031295 8 6 0 -0.125897 -2.018576 0.986019 9 1 0 -0.251974 -2.125756 2.046986 10 6 0 0.621432 -2.782140 0.195441 11 1 0 1.214307 -3.625412 0.498428 12 6 0 -3.572539 -4.052268 -1.591858 13 1 0 -2.774981 -3.500964 -2.087349 14 1 0 -3.402909 -5.107607 -1.802308 15 6 0 -3.603801 -3.772839 -0.112937 16 1 0 -2.778266 -3.966931 0.544804 17 6 0 -4.781408 -3.252767 0.216978 18 1 0 -5.092898 -2.952933 1.200691 19 6 0 -4.938351 -3.603065 -2.037849 20 1 0 -5.282685 -3.655871 -3.053547 21 6 0 -5.620655 -3.147476 -0.992731 22 1 0 -6.623126 -2.760984 -1.005548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089292 0.000000 3 H 1.088644 1.750886 0.000000 4 C 1.505490 2.162816 2.160818 0.000000 5 H 2.283661 2.683313 2.684791 1.073708 0.000000 6 C 2.318878 3.070580 3.064745 1.329175 2.150062 7 H 3.365119 4.065234 4.060044 2.148534 2.607521 8 C 1.505347 2.162805 2.160446 2.347643 3.387094 9 H 2.283788 2.683237 2.684991 3.387264 4.395915 10 C 2.318787 3.070570 3.064515 2.287362 3.333349 11 H 3.365000 4.065253 4.059683 3.306945 4.316497 12 C 4.525488 5.531404 3.928131 4.345190 4.570481 13 H 3.943389 4.945212 3.515557 3.476422 3.609498 14 H 5.293712 6.347769 4.819657 5.006133 5.293199 15 C 3.997073 4.955840 3.275234 4.321683 4.785504 16 H 3.635261 4.613756 3.107684 4.098314 4.777489 17 C 4.608195 5.404949 3.668773 5.132395 5.468275 18 H 4.856556 5.520741 3.880927 5.649027 6.054573 19 C 5.396045 6.276499 4.605622 5.283761 5.282372 20 H 6.155307 7.010201 5.416952 5.846828 5.682599 21 C 5.431898 6.208932 4.478766 5.671034 5.749666 22 H 6.218226 6.892406 5.205360 6.520842 6.512461 6 7 8 9 10 6 C 0.000000 7 H 1.074438 0.000000 8 C 2.287351 3.306924 0.000000 9 H 3.333335 4.316414 1.073794 0.000000 10 C 1.476107 2.264521 1.329114 2.149859 0.000000 11 H 2.264525 2.691981 2.148445 2.607101 1.074434 12 C 4.474515 4.809809 4.760325 5.289498 4.732553 13 H 3.623531 3.883189 4.319804 5.034827 4.154932 14 H 4.869536 5.037757 5.296761 5.799732 5.059063 15 C 4.513729 5.123044 4.047340 4.314267 4.350767 16 H 4.088113 4.762221 3.320515 3.468232 3.617144 17 C 5.569476 6.252839 4.877339 5.013468 5.423342 18 H 6.137515 6.926659 5.058676 4.983471 5.804590 19 C 5.677853 6.032010 5.900346 6.389870 6.047535 20 H 6.245612 6.461734 6.752132 7.325622 6.795434 21 C 6.203598 6.743813 5.948296 6.253521 6.364658 22 H 7.161066 7.720878 6.836043 7.093170 7.343462 11 12 13 14 15 11 H 0.000000 12 C 5.240744 0.000000 13 H 4.755644 1.088828 0.000000 14 H 5.367399 1.089405 1.748383 0.000000 15 C 4.858978 1.505412 2.158509 2.162391 0.000000 16 H 4.007422 2.281113 2.673081 2.683329 1.073221 17 C 6.013874 2.317856 3.065497 3.068910 1.328938 18 H 6.381711 3.364278 4.060084 4.064073 2.148319 19 C 6.654953 1.505368 2.166343 2.162569 2.348431 20 H 7.404618 2.284352 2.691861 2.684529 3.388144 21 C 7.012039 2.317840 3.069365 3.068538 2.287535 22 H 8.027113 3.364113 4.065229 4.063405 3.307103 16 17 18 19 20 16 H 0.000000 17 C 2.151762 0.000000 18 H 2.610728 1.074532 0.000000 19 C 3.386511 2.287265 3.306765 0.000000 20 H 4.395111 3.333182 4.316096 1.073777 0.000000 21 C 3.333871 1.476081 2.264393 1.328673 2.149338 22 H 4.317505 2.264585 2.691827 2.147839 2.606128 21 22 21 C 0.000000 22 H 1.074471 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.026599 0.730150 1.060016 2 1 0 -2.645598 1.199218 1.823804 3 1 0 -0.997680 1.025325 1.258360 4 6 0 -2.186483 -0.766778 1.048018 5 1 0 -1.969060 -1.396563 1.890008 6 6 0 -2.628191 -1.158972 -0.142691 7 1 0 -2.836419 -2.168878 -0.444598 8 6 0 -2.460105 1.114544 -0.329367 9 1 0 -2.482717 2.126072 -0.688997 10 6 0 -2.800118 0.023949 -1.008734 11 1 0 -3.149792 -0.011593 -2.024053 12 6 0 1.814474 -0.957781 -0.636182 13 1 0 0.979396 -1.495255 -0.189739 14 1 0 2.010465 -1.426139 -1.600045 15 6 0 1.517008 0.511295 -0.776161 16 1 0 0.693632 0.897972 -1.345665 17 6 0 2.410207 1.213905 -0.087240 18 1 0 2.450534 2.284230 -0.001237 19 6 0 3.032750 -0.961315 0.248083 20 1 0 3.538087 -1.853958 0.565604 21 6 0 3.363716 0.288270 0.555283 22 1 0 4.189198 0.595973 1.170415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6201157 0.5653662 0.5411979 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.2151034337 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 0.000100 -0.000022 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.606370486 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0006 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 0.000038472 0.000054053 0.000001953 2 1 -0.000017390 -0.000007021 -0.000004734 3 1 -0.000012242 -0.000019276 -0.000005913 4 6 -0.000060003 -0.000073952 0.000053093 5 1 -0.000000512 -0.000001393 -0.000004314 6 6 0.000004180 -0.000015107 -0.000008777 7 1 -0.000015276 -0.000001787 0.000003114 8 6 0.000169971 0.000102220 0.000023005 9 1 0.000003733 -0.000003306 -0.000001831 10 6 0.000009232 -0.000002811 0.000011557 11 1 0.000000788 -0.000003191 0.000002489 12 6 0.000006230 0.000056422 -0.000005883 13 1 -0.000013317 0.000010603 0.000043629 14 1 -0.000006094 -0.000013470 0.000010465 15 6 0.000269282 -0.000207862 -0.000180974 16 1 0.000008693 0.000003719 0.000003602 17 6 -0.000340289 0.000120574 0.000134630 18 1 0.000000044 0.000004722 -0.000006819 19 6 -0.000015868 0.000002151 -0.000036281 20 1 -0.000000359 0.000004909 -0.000000985 21 6 -0.000029303 -0.000014222 -0.000028184 22 1 0.000000029 0.000004026 -0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340289 RMS 0.000074296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328587 RMS 0.000046820 Search for a local minimum. Step number 50 out of a maximum of 132 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 42 43 44 45 46 47 48 49 50 DE= -9.35D-07 DEPred=-1.00D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D+00 5.4767D-02 Trust test= 9.32D-01 RLast= 1.83D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00071 0.00479 0.00704 0.01017 Eigenvalues --- 0.01306 0.01338 0.01637 0.01833 0.01870 Eigenvalues --- 0.02001 0.02165 0.02240 0.03212 0.03834 Eigenvalues --- 0.04934 0.05344 0.05407 0.06079 0.06256 Eigenvalues --- 0.08130 0.08274 0.09116 0.11537 0.15534 Eigenvalues --- 0.15690 0.15862 0.15968 0.16007 0.16018 Eigenvalues --- 0.16037 0.16275 0.18256 0.20928 0.22484 Eigenvalues --- 0.23977 0.28556 0.28863 0.30286 0.30771 Eigenvalues --- 0.31225 0.31972 0.32259 0.32551 0.33237 Eigenvalues --- 0.34870 0.34957 0.34975 0.35028 0.35118 Eigenvalues --- 0.35135 0.35325 0.35677 0.36152 0.41843 Eigenvalues --- 0.46308 0.49402 0.50000 0.50000 0.50000 Eigenvalues --- 0.50019 0.51204 0.56258 0.60074 0.68375 Eigenvalues --- 1.67358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.23893495D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58372 0.60719 -0.03081 -0.32703 0.16693 Iteration 1 RMS(Cart)= 0.01026886 RMS(Int)= 0.00004129 Iteration 2 RMS(Cart)= 0.00006912 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54351 -0.00002 0.00246 -0.00206 0.00042 -0.54310 Y4 -2.32886 -0.00002 0.00035 -0.00279 -0.00246 -2.33132 Z4 -2.30574 0.00002 -0.00023 0.00000 -0.00023 -2.30597 X8 -0.23791 0.00016 0.00530 -0.00010 0.00519 -0.23272 Y8 -3.81456 0.00007 0.00057 0.00037 0.00095 -3.81360 Z8 1.86331 0.00003 -0.00028 0.00079 0.00052 1.86382 X15 -6.81020 0.00019 -0.00030 0.00212 0.00182 -6.80838 Y15 -7.12963 -0.00014 0.00623 0.00442 0.01072 -7.11891 Z15 -0.21342 -0.00012 0.00155 -0.00181 -0.00032 -0.21374 X17 -9.03555 -0.00033 -0.00746 0.00004 -0.00742 -9.04298 Y17 -6.14684 0.00009 -0.00715 -0.00201 -0.00921 -6.15605 Z17 0.41003 0.00007 -0.00104 0.00102 0.00003 0.41006 R1 2.05846 -0.00001 0.00009 -0.00009 0.00000 2.05846 R2 2.05724 0.00001 -0.00005 0.00006 0.00001 2.05725 R3 2.84496 -0.00001 0.00005 -0.00013 -0.00009 2.84488 R4 2.84469 0.00000 0.00015 -0.00009 0.00008 2.84477 R5 2.02901 0.00000 -0.00001 0.00002 0.00001 2.02902 R6 2.51178 0.00001 -0.00001 0.00004 0.00003 2.51180 R7 6.56949 -0.00002 0.01222 -0.00518 0.00704 6.57653 R8 2.03039 -0.00001 0.00002 -0.00005 -0.00003 2.03036 R9 2.78944 0.00001 0.00001 0.00007 0.00007 2.78951 R10 2.02918 0.00000 0.00001 0.00000 0.00001 2.02918 R11 2.51166 0.00001 -0.00006 0.00008 0.00002 2.51168 R12 2.03039 0.00000 -0.00001 0.00002 0.00000 2.03039 R13 2.05759 -0.00006 -0.00010 -0.00005 -0.00016 2.05743 R14 2.05868 0.00001 0.00002 0.00006 0.00008 2.05876 R15 2.84482 -0.00007 -0.00003 -0.00006 -0.00008 2.84473 R16 2.84473 0.00006 0.00003 0.00002 0.00006 2.84479 R17 2.02809 0.00001 -0.00002 0.00002 0.00000 2.02809 R18 2.03057 0.00000 0.00000 -0.00002 -0.00002 2.03055 R19 2.78939 0.00004 -0.00002 0.00012 0.00009 2.78948 R20 2.02915 0.00000 -0.00001 0.00001 0.00001 2.02915 R21 2.51083 0.00005 -0.00004 0.00003 -0.00002 2.51081 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 A1 1.86771 0.00000 -0.00007 0.00009 0.00002 1.86773 A2 1.95348 0.00000 -0.00049 0.00034 -0.00014 1.95333 A3 1.95364 0.00000 -0.00050 0.00032 -0.00017 1.95347 A4 1.95134 -0.00001 0.00046 -0.00037 0.00009 1.95143 A5 1.95099 0.00000 0.00065 -0.00039 0.00026 1.95125 A6 1.78847 0.00000 -0.00004 -0.00001 -0.00006 1.78841 A7 2.15971 -0.00001 0.00004 -0.00003 0.00003 2.15974 A8 1.91327 0.00001 -0.00002 0.00013 0.00011 1.91338 A9 1.68553 0.00006 0.00126 0.00244 0.00369 1.68922 A10 2.21020 0.00000 -0.00003 -0.00009 -0.00014 2.21006 A11 1.54268 -0.00004 -0.00081 -0.00125 -0.00206 1.54062 A12 1.49257 0.00000 -0.00024 -0.00103 -0.00127 1.49130 A13 2.20615 0.00000 0.00002 -0.00002 0.00000 2.20615 A14 1.90481 -0.00001 0.00005 -0.00013 -0.00007 1.90473 A15 2.17222 0.00001 -0.00007 0.00015 0.00008 2.17229 A16 2.16003 0.00000 0.00000 0.00001 0.00000 2.16003 A17 1.91337 0.00001 0.00002 0.00000 0.00003 1.91340 A18 2.20979 -0.00001 -0.00001 -0.00001 -0.00003 2.20976 A19 1.90485 -0.00001 -0.00001 0.00001 -0.00001 1.90484 A20 2.17223 0.00000 0.00000 0.00004 0.00004 2.17227 A21 2.20610 0.00000 0.00001 -0.00005 -0.00004 2.20606 A22 1.86349 0.00002 -0.00005 -0.00015 -0.00017 1.86331 A23 1.94796 -0.00004 0.00040 -0.00023 0.00018 1.94814 A24 1.95916 -0.00001 0.00006 0.00032 0.00033 1.95950 A25 1.95285 -0.00003 -0.00031 0.00002 -0.00030 1.95254 A26 1.95316 -0.00001 -0.00021 -0.00003 -0.00023 1.95292 A27 1.78936 0.00007 0.00012 0.00008 0.00021 1.78957 A28 2.40534 0.00002 -0.00384 -0.00079 -0.00463 2.40071 A29 2.15620 0.00004 0.00005 0.00000 0.00007 2.15627 A30 1.91232 -0.00007 -0.00020 0.00003 -0.00021 1.91211 A31 2.21461 0.00004 0.00015 -0.00002 0.00015 2.21475 A32 2.20601 0.00004 -0.00001 0.00004 0.00003 2.20603 A33 1.90528 -0.00008 0.00005 -0.00008 -0.00002 1.90526 A34 2.17190 0.00003 -0.00004 0.00003 -0.00001 2.17189 A35 2.16098 -0.00003 -0.00003 0.00002 -0.00001 2.16097 A36 1.91261 0.00006 0.00003 -0.00009 -0.00004 1.91257 A37 2.20959 -0.00003 -0.00001 0.00007 0.00006 2.20965 A38 1.90520 0.00002 -0.00001 0.00006 0.00006 1.90526 A39 2.17232 -0.00001 -0.00002 -0.00004 -0.00006 2.17226 A40 2.20566 -0.00001 0.00003 -0.00002 0.00001 2.20567 D1 -1.04132 0.00001 -0.00118 0.00071 -0.00047 -1.04178 D2 2.09977 0.00000 -0.00124 0.00081 -0.00042 2.09934 D3 -2.65507 0.00002 -0.00105 0.00059 -0.00047 -2.65554 D4 1.05390 0.00001 -0.00128 0.00080 -0.00048 1.05342 D5 -2.08820 0.00000 -0.00134 0.00090 -0.00043 -2.08864 D6 -0.55985 0.00002 -0.00116 0.00068 -0.00048 -0.56033 D7 -3.13739 0.00001 -0.00032 0.00016 -0.00016 -3.13755 D8 0.00370 0.00000 -0.00038 0.00027 -0.00012 0.00358 D9 1.53205 0.00002 -0.00020 0.00004 -0.00016 1.53189 D10 1.04002 0.00000 0.00090 -0.00075 0.00016 1.04018 D11 -2.09974 -0.00001 0.00136 -0.00091 0.00044 -2.09929 D12 -1.05507 -0.00001 0.00088 -0.00081 0.00007 -1.05500 D13 2.08836 -0.00001 0.00133 -0.00098 0.00035 2.08871 D14 3.13598 0.00000 0.00005 -0.00018 -0.00013 3.13584 D15 -0.00378 0.00000 0.00051 -0.00035 0.00016 -0.00363 D16 -3.14002 0.00001 0.00029 -0.00037 -0.00008 -3.14010 D17 -0.00237 0.00000 0.00014 -0.00010 0.00004 -0.00233 D18 0.00105 0.00000 0.00023 -0.00026 -0.00004 0.00101 D19 3.13869 -0.00001 0.00008 0.00001 0.00009 3.13878 D20 1.47827 -0.00005 -0.00096 -0.00260 -0.00356 1.47471 D21 -1.66727 -0.00006 -0.00111 -0.00233 -0.00343 -1.67070 D22 -0.19981 -0.00003 -0.00846 -0.00605 -0.01448 -0.21429 D23 -2.36031 -0.00002 -0.00848 -0.00597 -0.01441 -2.37473 D24 1.70734 -0.00002 -0.00854 -0.00612 -0.01464 1.69269 D25 -0.00013 0.00000 0.00020 -0.00014 0.00006 -0.00007 D26 -3.13794 0.00000 0.00014 0.00003 0.00018 -3.13776 D27 3.13760 -0.00001 0.00006 0.00013 0.00018 3.13779 D28 -0.00020 -0.00001 0.00000 0.00030 0.00030 0.00010 D29 0.00258 0.00000 -0.00045 0.00031 -0.00014 0.00244 D30 3.14030 0.00000 -0.00039 0.00014 -0.00026 3.14004 D31 -3.13711 0.00000 0.00002 0.00014 0.00016 -3.13695 D32 0.00061 0.00000 0.00008 -0.00004 0.00004 0.00065 D33 -2.15598 -0.00001 0.01371 0.00603 0.01974 -2.13624 D34 -0.01689 -0.00006 0.01353 0.00581 0.01935 0.00246 D35 1.98081 -0.00001 0.01397 0.00597 0.01994 2.00075 D36 -1.03370 0.00001 0.00036 0.00005 0.00039 -1.03332 D37 2.09776 0.00001 0.00065 0.00040 0.00100 2.09876 D38 1.05334 -0.00001 0.00035 -0.00028 0.00008 1.05342 D39 -2.09838 -0.00001 0.00065 0.00007 0.00069 -2.09769 D40 -3.13413 0.00000 0.00002 -0.00025 -0.00022 -3.13435 D41 -0.00267 0.00000 0.00032 0.00009 0.00040 -0.00227 D42 1.05182 0.00001 -0.00099 0.00030 -0.00068 1.05114 D43 -2.09117 0.00001 -0.00072 -0.00015 -0.00086 -2.09203 D44 -1.04321 0.00000 -0.00082 0.00029 -0.00053 -1.04374 D45 2.09698 0.00000 -0.00055 -0.00016 -0.00070 2.09628 D46 -3.13871 0.00000 -0.00042 0.00024 -0.00018 -3.13889 D47 0.00148 0.00000 -0.00015 -0.00022 -0.00036 0.00113 D48 -3.14127 0.00000 0.00004 -0.00037 -0.00032 -3.14159 D49 0.00283 0.00000 -0.00036 0.00005 -0.00030 0.00254 D50 -0.01024 0.00000 0.00035 -0.00001 0.00032 -0.00991 D51 3.13387 0.00000 -0.00006 0.00041 0.00035 3.13421 D52 -0.00188 -0.00001 0.00027 -0.00020 0.00006 -0.00182 D53 3.13921 0.00000 0.00046 -0.00043 0.00002 3.13923 D54 -3.14102 -0.00001 -0.00013 0.00022 0.00008 -3.14094 D55 0.00007 0.00000 0.00006 -0.00002 0.00004 0.00011 D56 0.00008 0.00001 -0.00006 0.00026 0.00020 0.00028 D57 -3.14100 0.00000 -0.00025 0.00050 0.00025 -3.14075 D58 3.14023 0.00001 0.00023 -0.00021 0.00002 3.14025 D59 -0.00085 0.00000 0.00004 0.00003 0.00006 -0.00079 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.058780 0.001800 NO RMS Displacement 0.010289 0.001200 NO Predicted change in Energy=-8.908934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788465 -0.942903 0.169241 2 1 0 -0.506041 0.054854 0.502818 3 1 0 -1.873809 -1.003314 0.228685 4 6 0 -0.287396 -1.233681 -1.220269 5 1 0 -0.555876 -0.655514 -2.084271 6 6 0 0.516517 -2.291845 -1.192694 7 1 0 1.022224 -2.730491 -2.033069 8 6 0 -0.123152 -2.018071 0.986293 9 1 0 -0.246951 -2.123599 2.047696 10 6 0 0.619702 -2.785046 0.194788 11 1 0 1.210493 -3.629933 0.497354 12 6 0 -3.572708 -4.054683 -1.590454 13 1 0 -2.781895 -3.498679 -2.091294 14 1 0 -3.393131 -5.109571 -1.795057 15 6 0 -3.602837 -3.767167 -0.113105 16 1 0 -2.773696 -3.949217 0.543542 17 6 0 -4.785337 -3.257640 0.216993 18 1 0 -5.097588 -2.955702 1.199811 19 6 0 -4.944199 -3.622086 -2.035533 20 1 0 -5.290443 -3.684145 -3.050062 21 6 0 -5.628637 -3.167911 -0.991207 22 1 0 -6.635163 -2.792089 -1.003574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089292 0.000000 3 H 1.088649 1.750903 0.000000 4 C 1.505444 2.162674 2.160844 0.000000 5 H 2.283639 2.683306 2.684712 1.073712 0.000000 6 C 2.318941 3.070404 3.065011 1.329190 2.150003 7 H 3.365150 4.065029 4.060256 2.148531 2.607403 8 C 1.505390 2.162723 2.160671 2.347586 3.387059 9 H 2.283829 2.683176 2.685239 3.387210 4.395891 10 C 2.318853 3.070377 3.064852 2.287345 3.333317 11 H 3.365059 4.064994 4.060078 3.306951 4.316482 12 C 4.531193 5.538460 3.937814 4.346075 4.571596 13 H 3.951680 4.953436 3.526155 3.480147 3.610928 14 H 5.291868 6.347188 4.823402 4.999849 5.288883 15 C 3.997108 4.957555 3.277993 4.317003 4.780361 16 H 3.622039 4.601794 3.096332 4.082506 4.761576 17 C 4.619013 5.419105 3.682271 5.137471 5.473137 18 H 4.866413 5.534578 3.891999 5.653326 6.058318 19 C 5.413795 6.297648 4.627304 5.296693 5.297198 20 H 6.176254 7.035167 5.441545 5.863735 5.702761 21 C 5.452024 6.233724 4.502482 5.685295 5.765400 22 H 6.243306 6.923904 5.233418 6.539858 6.533804 6 7 8 9 10 6 C 0.000000 7 H 1.074420 0.000000 8 C 2.287381 3.306958 0.000000 9 H 3.333365 4.316453 1.073797 0.000000 10 C 1.476144 2.264585 1.329122 2.149854 0.000000 11 H 2.264586 2.692115 2.148435 2.607057 1.074437 12 C 4.470746 4.802374 4.763071 5.293948 4.730261 13 H 3.625390 3.881343 4.328123 5.044604 4.160085 14 H 4.856724 5.021158 5.290183 5.794931 5.046358 15 C 4.506791 5.113917 4.046754 4.316520 4.346171 16 H 4.072702 4.746918 3.309190 3.461185 3.604453 17 C 5.570425 6.250475 4.885112 5.023393 5.425707 18 H 6.138645 6.924907 5.066533 4.993995 5.807461 19 C 5.683250 6.032674 5.911581 6.401747 6.052435 20 H 6.253726 6.464788 6.765268 7.338886 6.802003 21 C 6.210556 6.746167 5.961795 6.268019 6.371414 22 H 7.171648 7.726528 6.853098 7.111004 7.353176 11 12 13 14 15 11 H 0.000000 12 C 5.236255 0.000000 13 H 4.759988 1.088745 0.000000 14 H 5.351432 1.089448 1.748238 0.000000 15 C 4.853827 1.505368 2.158533 2.162172 0.000000 16 H 3.997229 2.281114 2.673090 2.683126 1.073220 17 C 6.013916 2.317890 3.065954 3.068587 1.329244 18 H 6.382783 3.364313 4.060620 4.063688 2.148605 19 C 6.655510 1.505398 2.166541 2.162464 2.348623 20 H 7.406029 2.284374 2.691922 2.684523 3.388306 21 C 7.014484 2.317824 3.069779 3.068176 2.287802 22 H 8.031755 3.364105 4.065721 4.062996 3.307373 16 17 18 19 20 16 H 0.000000 17 C 2.152118 0.000000 18 H 2.611175 1.074523 0.000000 19 C 3.386698 2.287342 3.306818 0.000000 20 H 4.395254 3.333269 4.316160 1.073780 0.000000 21 C 3.334153 1.476127 2.264421 1.328664 2.149362 22 H 4.317805 2.264592 2.691804 2.147835 2.606176 21 22 21 C 0.000000 22 H 1.074472 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.036356 0.735747 1.056742 2 1 0 -2.660787 1.205915 1.815415 3 1 0 -1.009534 1.035859 1.258545 4 6 0 -2.190520 -0.761772 1.051075 5 1 0 -1.974321 -1.386817 1.896909 6 6 0 -2.625601 -1.161346 -0.139635 7 1 0 -2.828599 -2.173466 -0.437602 8 6 0 -2.465177 1.111903 -0.336391 9 1 0 -2.490150 2.121636 -0.700887 10 6 0 -2.798227 0.016843 -1.012028 11 1 0 -3.143516 -0.024753 -2.028620 12 6 0 1.814023 -0.959660 -0.626079 13 1 0 0.984056 -1.497304 -0.170601 14 1 0 2.001493 -1.430072 -1.590685 15 6 0 1.513091 0.508558 -0.767179 16 1 0 0.683755 0.892570 -1.329797 17 6 0 2.412600 1.214282 -0.089148 18 1 0 2.452663 2.284885 -0.006672 19 6 0 3.040936 -0.959345 0.246222 20 1 0 3.550391 -1.850536 0.561243 21 6 0 3.373526 0.291486 0.546479 22 1 0 4.204781 0.601902 1.152405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6257123 0.5641622 0.5398424 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.1082627831 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002080 0.000080 -0.000319 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606371342 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0006 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 0.000071287 0.000038972 0.000019558 2 1 -0.000029110 -0.000003384 0.000000377 3 1 -0.000009205 -0.000024823 -0.000007348 4 6 -0.000045195 -0.000097021 -0.000005074 5 1 -0.000004242 0.000004319 0.000002276 6 6 -0.000027635 0.000005445 0.000036485 7 1 -0.000004638 -0.000004278 0.000000075 8 6 0.000159972 0.000117430 0.000037997 9 1 0.000004349 -0.000002927 -0.000002242 10 6 0.000008018 0.000002528 -0.000011345 11 1 -0.000002973 -0.000003003 -0.000000826 12 6 -0.000002322 -0.000011395 -0.000018026 13 1 0.000012095 0.000049141 0.000015192 14 1 -0.000008055 0.000004170 0.000008089 15 6 -0.000133823 -0.000071268 -0.000091966 16 1 0.000003586 0.000007434 -0.000003468 17 6 -0.000017460 -0.000016079 0.000013955 18 1 0.000003063 0.000009062 -0.000001456 19 6 0.000029368 -0.000008360 -0.000020318 20 1 -0.000002066 0.000004088 0.000003131 21 6 -0.000005905 -0.000007468 0.000029726 22 1 0.000000891 0.000007417 -0.000004794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159972 RMS 0.000039229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151266 RMS 0.000023491 Search for a local minimum. Step number 51 out of a maximum of 132 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 42 43 44 45 46 47 48 49 50 51 DE= -8.56D-07 DEPred=-8.91D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 4.70D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00027 0.00071 0.00403 0.00732 0.00974 Eigenvalues --- 0.01318 0.01350 0.01694 0.01833 0.01860 Eigenvalues --- 0.02012 0.02174 0.02254 0.03216 0.03808 Eigenvalues --- 0.04937 0.05279 0.05420 0.06085 0.06285 Eigenvalues --- 0.08132 0.08237 0.09108 0.11384 0.15374 Eigenvalues --- 0.15616 0.15862 0.15967 0.16006 0.16018 Eigenvalues --- 0.16037 0.16243 0.18129 0.21380 0.22427 Eigenvalues --- 0.23581 0.27767 0.28796 0.29741 0.30403 Eigenvalues --- 0.31174 0.31918 0.32180 0.32732 0.33210 Eigenvalues --- 0.34875 0.34957 0.34973 0.35039 0.35127 Eigenvalues --- 0.35136 0.35335 0.35641 0.36187 0.41839 Eigenvalues --- 0.46315 0.49395 0.50000 0.50000 0.50000 Eigenvalues --- 0.50020 0.51184 0.56447 0.60229 0.68510 Eigenvalues --- 1.67597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.52477893D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32287 -0.20911 -0.03939 -0.09742 0.02304 Iteration 1 RMS(Cart)= 0.00633697 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00002714 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54310 -0.00001 0.00051 -0.00087 -0.00034 -0.54344 Y4 -2.33132 -0.00002 -0.00093 -0.00131 -0.00226 -2.33358 Z4 -2.30597 0.00002 -0.00008 -0.00001 -0.00009 -2.30607 X8 -0.23272 0.00015 0.00275 0.00059 0.00334 -0.22939 Y8 -3.81360 0.00008 0.00051 0.00039 0.00091 -3.81270 Z8 1.86382 0.00004 0.00016 0.00048 0.00064 1.86447 X15 -6.80838 -0.00012 0.00044 0.00066 0.00109 -6.80729 Y15 -7.11891 -0.00004 0.00494 0.00225 0.00723 -7.11168 Z15 -0.21374 -0.00006 -0.00003 -0.00088 -0.00093 -0.21467 X17 -9.04298 -0.00002 -0.00370 -0.00038 -0.00409 -9.04707 Y17 -6.15605 -0.00002 -0.00451 -0.00132 -0.00588 -6.16193 Z17 0.41006 0.00001 -0.00004 0.00040 0.00038 0.41044 R1 2.05846 -0.00001 0.00002 -0.00005 -0.00003 2.05844 R2 2.05725 0.00001 -0.00001 0.00002 0.00001 2.05726 R3 2.84488 0.00000 -0.00006 0.00000 -0.00006 2.84482 R4 2.84477 -0.00002 0.00004 -0.00004 0.00000 2.84478 R5 2.02902 0.00000 0.00001 0.00001 0.00001 2.02903 R6 2.51180 -0.00002 0.00001 0.00003 0.00004 2.51185 R7 6.57653 -0.00003 0.00450 -0.00197 0.00251 6.57904 R8 2.03036 0.00000 -0.00002 0.00000 -0.00002 2.03034 R9 2.78951 -0.00001 0.00006 -0.00004 0.00002 2.78953 R10 2.02918 0.00000 0.00000 0.00000 0.00000 2.02918 R11 2.51168 0.00000 0.00001 0.00000 0.00000 2.51168 R12 2.03039 0.00000 0.00000 -0.00001 -0.00001 2.03038 R13 2.05743 -0.00001 -0.00003 -0.00005 -0.00010 2.05733 R14 2.05876 -0.00001 0.00005 -0.00004 0.00001 2.05877 R15 2.84473 -0.00003 -0.00005 -0.00003 -0.00008 2.84465 R16 2.84479 -0.00002 0.00003 -0.00005 -0.00002 2.84477 R17 2.02809 0.00000 -0.00001 0.00000 -0.00001 2.02808 R18 2.03055 0.00000 0.00000 -0.00001 -0.00001 2.03054 R19 2.78948 0.00000 0.00005 -0.00002 0.00002 2.78950 R20 2.02915 0.00000 0.00000 -0.00001 -0.00001 2.02914 R21 2.51081 0.00002 -0.00002 0.00002 0.00000 2.51081 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 A1 1.86773 0.00000 0.00002 -0.00001 0.00000 1.86774 A2 1.95333 0.00001 -0.00019 0.00025 0.00007 1.95340 A3 1.95347 0.00000 -0.00021 0.00022 0.00001 1.95348 A4 1.95143 -0.00001 0.00017 -0.00025 -0.00008 1.95135 A5 1.95125 0.00000 0.00025 -0.00023 0.00003 1.95128 A6 1.78841 0.00000 -0.00005 0.00001 -0.00004 1.78838 A7 2.15974 -0.00001 0.00001 -0.00001 0.00001 2.15975 A8 1.91338 -0.00001 0.00009 -0.00004 0.00005 1.91343 A9 1.68922 0.00005 0.00170 0.00109 0.00278 1.69201 A10 2.21006 0.00001 -0.00010 0.00004 -0.00006 2.21000 A11 1.54062 -0.00004 -0.00089 -0.00079 -0.00167 1.53895 A12 1.49130 0.00000 -0.00059 -0.00027 -0.00085 1.49044 A13 2.20615 0.00000 0.00000 -0.00003 -0.00003 2.20613 A14 1.90473 0.00001 -0.00006 0.00002 -0.00003 1.90470 A15 2.17229 -0.00001 0.00005 0.00000 0.00006 2.17235 A16 2.16003 0.00001 -0.00001 0.00002 0.00000 2.16003 A17 1.91340 0.00000 0.00003 0.00001 0.00005 1.91344 A18 2.20976 0.00000 -0.00002 -0.00003 -0.00005 2.20971 A19 1.90484 0.00000 -0.00001 -0.00001 -0.00003 1.90482 A20 2.17227 0.00000 0.00004 0.00001 0.00005 2.17232 A21 2.20606 0.00000 -0.00002 0.00000 -0.00002 2.20604 A22 1.86331 0.00001 -0.00023 0.00008 -0.00012 1.86319 A23 1.94814 -0.00001 0.00024 -0.00029 -0.00006 1.94808 A24 1.95950 -0.00001 0.00029 -0.00002 0.00024 1.95974 A25 1.95254 -0.00001 -0.00017 0.00012 -0.00006 1.95249 A26 1.95292 0.00000 -0.00014 0.00007 -0.00008 1.95285 A27 1.78957 0.00000 0.00003 0.00004 0.00008 1.78965 A28 2.40071 0.00004 -0.00239 -0.00028 -0.00274 2.39797 A29 2.15627 -0.00001 -0.00001 -0.00002 -0.00001 2.15626 A30 1.91211 0.00002 0.00001 -0.00001 -0.00003 1.91208 A31 2.21475 -0.00001 0.00001 0.00002 0.00004 2.21480 A32 2.20603 0.00000 0.00002 -0.00001 0.00001 2.20605 A33 1.90526 0.00000 -0.00001 0.00003 0.00001 1.90527 A34 2.17189 0.00000 -0.00001 -0.00001 -0.00002 2.17187 A35 2.16097 0.00001 -0.00002 0.00004 0.00002 2.16098 A36 1.91257 -0.00002 -0.00003 -0.00005 -0.00007 1.91249 A37 2.20965 0.00000 0.00005 0.00001 0.00006 2.20971 A38 1.90526 0.00000 0.00002 0.00000 0.00002 1.90528 A39 2.17226 0.00001 -0.00005 0.00002 -0.00003 2.17223 A40 2.20567 0.00000 0.00003 -0.00001 0.00001 2.20568 D1 -1.04178 0.00001 -0.00048 0.00054 0.00005 -1.04173 D2 2.09934 0.00000 -0.00054 0.00067 0.00013 2.09947 D3 -2.65554 0.00002 -0.00056 0.00076 0.00020 -2.65534 D4 1.05342 0.00001 -0.00048 0.00052 0.00005 1.05347 D5 -2.08864 0.00000 -0.00053 0.00065 0.00012 -2.08851 D6 -0.56033 0.00002 -0.00055 0.00075 0.00020 -0.56013 D7 -3.13755 0.00001 -0.00012 0.00015 0.00002 -3.13752 D8 0.00358 0.00000 -0.00018 0.00028 0.00010 0.00368 D9 1.53189 0.00002 -0.00019 0.00037 0.00017 1.53206 D10 1.04018 -0.00001 0.00034 -0.00051 -0.00018 1.04000 D11 -2.09929 -0.00001 0.00056 -0.00066 -0.00010 -2.09939 D12 -1.05500 -0.00001 0.00028 -0.00049 -0.00021 -1.05521 D13 2.08871 -0.00001 0.00050 -0.00064 -0.00013 2.08858 D14 3.13584 0.00000 -0.00001 -0.00010 -0.00011 3.13573 D15 -0.00363 0.00000 0.00021 -0.00024 -0.00003 -0.00366 D16 -3.14010 0.00001 0.00004 -0.00017 -0.00013 -3.14023 D17 -0.00233 0.00000 0.00009 -0.00021 -0.00013 -0.00246 D18 0.00101 0.00000 -0.00002 -0.00003 -0.00005 0.00095 D19 3.13878 0.00000 0.00003 -0.00008 -0.00005 3.13873 D20 1.47471 -0.00005 -0.00157 -0.00123 -0.00279 1.47192 D21 -1.67070 -0.00005 -0.00151 -0.00127 -0.00278 -1.67349 D22 -0.21429 -0.00001 -0.00614 -0.00392 -0.01005 -0.22434 D23 -2.37473 0.00000 -0.00612 -0.00387 -0.00998 -2.38470 D24 1.69269 -0.00002 -0.00618 -0.00403 -0.01021 1.68248 D25 -0.00007 -0.00001 0.00005 0.00005 0.00011 0.00003 D26 -3.13776 0.00000 0.00012 0.00001 0.00013 -3.13764 D27 3.13779 -0.00001 0.00010 0.00001 0.00011 3.13790 D28 0.00010 -0.00001 0.00017 -0.00003 0.00014 0.00023 D29 0.00244 0.00000 -0.00017 0.00013 -0.00004 0.00241 D30 3.14004 0.00000 -0.00023 0.00017 -0.00006 3.13998 D31 -3.13695 0.00000 0.00006 -0.00002 0.00004 -3.13691 D32 0.00065 -0.00001 0.00000 0.00003 0.00002 0.00067 D33 -2.13624 -0.00001 0.00882 0.00401 0.01282 -2.12343 D34 0.00246 -0.00002 0.00861 0.00403 0.01263 0.01509 D35 2.00075 -0.00002 0.00898 0.00388 0.01284 2.01360 D36 -1.03332 0.00000 0.00030 0.00010 0.00038 -1.03294 D37 2.09876 -0.00001 0.00080 -0.00023 0.00053 2.09929 D38 1.05342 0.00000 0.00006 0.00009 0.00015 1.05357 D39 -2.09769 -0.00001 0.00056 -0.00024 0.00030 -2.09739 D40 -3.13435 0.00001 -0.00017 0.00025 0.00008 -3.13428 D41 -0.00227 0.00000 0.00032 -0.00009 0.00023 -0.00205 D42 1.05114 0.00001 -0.00063 0.00025 -0.00036 1.05078 D43 -2.09203 0.00001 -0.00069 0.00039 -0.00028 -2.09231 D44 -1.04374 -0.00001 -0.00043 0.00011 -0.00032 -1.04406 D45 2.09628 0.00000 -0.00050 0.00024 -0.00024 2.09604 D46 -3.13889 0.00000 -0.00018 -0.00008 -0.00027 -3.13916 D47 0.00113 0.00000 -0.00024 0.00005 -0.00019 0.00094 D48 -3.14159 0.00001 -0.00021 0.00037 0.00016 -3.14143 D49 0.00254 0.00000 -0.00029 0.00009 -0.00019 0.00235 D50 -0.00991 0.00000 0.00031 0.00002 0.00032 -0.00960 D51 3.13421 -0.00001 0.00023 -0.00026 -0.00003 3.13418 D52 -0.00182 0.00000 0.00013 -0.00005 0.00006 -0.00176 D53 3.13923 0.00000 0.00013 0.00016 0.00029 3.13951 D54 -3.14094 -0.00001 0.00005 -0.00032 -0.00028 -3.14122 D55 0.00011 0.00000 0.00005 -0.00011 -0.00006 0.00005 D56 0.00028 0.00000 0.00009 -0.00001 0.00009 0.00037 D57 -3.14075 -0.00001 0.00009 -0.00022 -0.00014 -3.14089 D58 3.14025 0.00000 0.00002 0.00014 0.00017 3.14041 D59 -0.00079 0.00000 0.00002 -0.00008 -0.00006 -0.00085 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.035498 0.001800 NO RMS Displacement 0.006344 0.001200 NO Predicted change in Energy=-3.222590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785413 -0.941483 0.169771 2 1 0 -0.499898 0.055852 0.501932 3 1 0 -1.870811 -0.999095 0.231124 4 6 0 -0.287575 -1.234875 -1.220319 5 1 0 -0.556087 -0.656840 -2.084407 6 6 0 0.513590 -2.295159 -1.193233 7 1 0 1.016522 -2.735939 -2.034144 8 6 0 -0.121386 -2.017592 0.986633 9 1 0 -0.243463 -2.121756 2.048372 10 6 0 0.618061 -2.787265 0.194554 11 1 0 1.207239 -3.633342 0.496924 12 6 0 -3.573062 -4.055198 -1.590071 13 1 0 -2.786644 -3.495855 -2.093993 14 1 0 -3.387097 -5.109555 -1.791718 15 6 0 -3.602260 -3.763340 -0.113599 16 1 0 -2.770689 -3.937926 0.541991 17 6 0 -4.787501 -3.260753 0.217197 18 1 0 -5.099863 -2.957743 1.199643 19 6 0 -4.948134 -3.632910 -2.033965 20 1 0 -5.295743 -3.700145 -3.047692 21 6 0 -5.633614 -3.180181 -0.989696 22 1 0 -6.642560 -2.810874 -1.001295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089278 0.000000 3 H 1.088656 1.750900 0.000000 4 C 1.505414 2.162685 2.160767 0.000000 5 H 2.283623 2.683326 2.684646 1.073719 0.000000 6 C 2.318972 3.070504 3.064954 1.329211 2.149998 7 H 3.365158 4.065133 4.060143 2.148529 2.607351 8 C 1.505392 2.162724 2.160699 2.347530 3.387019 9 H 2.283833 2.683134 2.685334 3.387158 4.395859 10 C 2.318893 3.070444 3.064861 2.287347 3.333316 11 H 3.365085 4.065033 4.060087 3.306968 4.316498 12 C 4.534672 5.542702 3.943879 4.345729 4.571143 13 H 3.956561 4.958090 3.532525 3.481477 3.610469 14 H 5.290465 6.346509 4.825650 4.994665 5.284597 15 C 3.997225 4.958807 3.279909 4.313363 4.776359 16 H 3.613660 4.594383 3.089198 4.071618 4.750574 17 C 4.625795 5.428120 3.690850 5.140036 5.475638 18 H 4.872414 5.543306 3.898861 5.655317 6.060120 19 C 5.424802 6.310669 4.640854 5.304093 5.305621 20 H 6.189133 7.050353 5.456782 5.873551 5.714365 21 C 5.464539 6.249153 4.517326 5.693640 5.774680 22 H 6.258769 6.943350 5.250808 6.551151 6.546614 6 7 8 9 10 6 C 0.000000 7 H 1.074411 0.000000 8 C 2.287368 3.306954 0.000000 9 H 3.333346 4.316447 1.073798 0.000000 10 C 1.476155 2.264619 1.329123 2.149829 0.000000 11 H 2.264622 2.692213 2.148420 2.606994 1.074433 12 C 4.467208 4.796033 4.765009 5.297424 4.728431 13 H 3.625546 3.878805 4.333488 5.051248 4.163119 14 H 4.847099 5.008461 5.286241 5.792725 5.037817 15 C 4.501265 5.106584 4.046559 4.318615 4.342671 16 H 4.061548 4.735421 3.302150 3.457532 3.595603 17 C 5.569852 6.247452 4.889798 5.029792 5.426307 18 H 6.138056 6.922192 5.070947 5.000384 5.808091 19 C 5.685669 6.031722 5.918679 6.409601 6.055075 20 H 6.257904 6.465421 6.773532 7.347565 6.805776 21 C 6.213921 6.746298 5.970105 6.277249 6.374972 22 H 7.177275 7.728773 6.863444 7.122064 7.358480 11 12 13 14 15 11 H 0.000000 12 C 5.233049 0.000000 13 H 4.762653 1.088695 0.000000 14 H 5.340881 1.089456 1.748125 0.000000 15 C 4.849838 1.505325 2.158412 2.162099 0.000000 16 H 3.989827 2.281063 2.672844 2.683072 1.073214 17 C 6.012819 2.317805 3.065992 3.068377 1.329217 18 H 6.381990 3.364228 4.060615 4.063508 2.148582 19 C 6.655375 1.505387 2.166663 2.162406 2.348658 20 H 7.406588 2.284371 2.691998 2.684555 3.388330 21 C 7.015174 2.317753 3.069913 3.067990 2.287798 22 H 8.033708 3.364047 4.065868 4.062849 3.307358 16 17 18 19 20 16 H 0.000000 17 C 2.152112 0.000000 18 H 2.611190 1.074516 0.000000 19 C 3.386717 2.287364 3.306825 0.000000 20 H 4.395255 3.333298 4.316177 1.073776 0.000000 21 C 3.334154 1.476140 2.264415 1.328663 2.149388 22 H 4.317796 2.264587 2.691767 2.147843 2.606235 21 22 21 C 0.000000 22 H 1.074474 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.042654 0.738868 1.055023 2 1 0 -2.670480 1.209185 1.810776 3 1 0 -1.017218 1.042303 1.258936 4 6 0 -2.192561 -0.759062 1.052618 5 1 0 -1.976987 -1.381421 1.900597 6 6 0 -2.623063 -1.162871 -0.138352 7 1 0 -2.822201 -2.176322 -0.434360 8 6 0 -2.468642 1.110331 -0.340239 9 1 0 -2.495556 2.119085 -0.707297 10 6 0 -2.796665 0.012677 -1.014127 11 1 0 -3.139022 -0.032356 -2.031560 12 6 0 1.813580 -0.960900 -0.619346 13 1 0 0.986875 -1.498362 -0.157882 14 1 0 1.995477 -1.433001 -1.584202 15 6 0 1.510409 0.506714 -0.761473 16 1 0 0.677156 0.888824 -1.319569 17 6 0 2.413675 1.214578 -0.090758 18 1 0 2.453260 2.285368 -0.010586 19 6 0 3.045948 -0.957838 0.245206 20 1 0 3.558018 -1.847975 0.558950 21 6 0 3.379398 0.293900 0.540683 22 1 0 4.214123 0.606294 1.140798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6292902 0.5635214 0.5390903 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.0606600681 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001244 0.000050 -0.000241 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606371782 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0006 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 0.000077514 0.000024570 0.000021922 2 1 -0.000028609 0.000002247 0.000002004 3 1 -0.000010109 -0.000021988 -0.000006278 4 6 -0.000028560 -0.000118870 -0.000037668 5 1 -0.000006977 0.000001769 0.000007035 6 6 -0.000043141 0.000037079 0.000050029 7 1 0.000002374 -0.000006410 -0.000000870 8 6 0.000158204 0.000118998 0.000066946 9 1 0.000003737 -0.000000960 -0.000001093 10 6 -0.000000150 0.000005555 -0.000028738 11 1 -0.000002402 -0.000004902 -0.000003192 12 6 0.000008549 -0.000050237 -0.000026656 13 1 0.000021758 0.000072829 -0.000013518 14 1 -0.000007809 0.000002949 0.000010636 15 6 -0.000135844 -0.000095244 -0.000076786 16 1 0.000005889 0.000000442 -0.000004490 17 6 -0.000036608 0.000021043 0.000008199 18 1 -0.000002678 0.000001348 0.000004880 19 6 0.000043653 0.000003328 -0.000008162 20 1 -0.000007672 -0.000001052 0.000002996 21 6 -0.000008642 0.000008791 0.000038415 22 1 -0.000002475 -0.000001286 -0.000005611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158204 RMS 0.000043329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150391 RMS 0.000024426 Search for a local minimum. Step number 52 out of a maximum of 132 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 42 43 44 45 46 47 48 49 50 51 52 DE= -4.40D-07 DEPred=-3.22D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.10D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00024 0.00069 0.00458 0.00727 0.00917 Eigenvalues --- 0.01319 0.01345 0.01684 0.01832 0.01855 Eigenvalues --- 0.02003 0.02160 0.02261 0.03216 0.03787 Eigenvalues --- 0.04901 0.05159 0.05430 0.06097 0.06315 Eigenvalues --- 0.08123 0.08182 0.09114 0.11003 0.14350 Eigenvalues --- 0.15588 0.15858 0.15965 0.16005 0.16017 Eigenvalues --- 0.16037 0.16170 0.17800 0.20261 0.22168 Eigenvalues --- 0.22793 0.25284 0.28644 0.29398 0.30363 Eigenvalues --- 0.31163 0.31878 0.32230 0.33000 0.33198 Eigenvalues --- 0.34874 0.34956 0.34973 0.35074 0.35120 Eigenvalues --- 0.35144 0.35409 0.35619 0.36201 0.41834 Eigenvalues --- 0.46196 0.49422 0.50000 0.50000 0.50000 Eigenvalues --- 0.50018 0.51076 0.56536 0.59730 0.69292 Eigenvalues --- 1.63372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.83622151D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34195 -1.31391 0.08249 -0.18898 0.07845 Iteration 1 RMS(Cart)= 0.00720363 RMS(Int)= 0.00001992 Iteration 2 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54344 0.00000 -0.00076 -0.00018 -0.00095 -0.54438 Y4 -2.33358 -0.00001 -0.00277 -0.00045 -0.00321 -2.33678 Z4 -2.30607 0.00001 -0.00007 0.00002 -0.00004 -2.30610 X8 -0.22939 0.00015 0.00305 0.00122 0.00427 -0.22512 Y8 -3.81270 0.00008 0.00108 0.00046 0.00154 -3.81116 Z8 1.86447 0.00004 0.00083 0.00033 0.00116 1.86562 X15 -6.80729 -0.00010 0.00113 -0.00018 0.00095 -6.80634 Y15 -7.11168 -0.00006 0.00740 0.00093 0.00831 -7.10337 Z15 -0.21467 -0.00007 -0.00156 -0.00038 -0.00192 -0.21659 X17 -9.04707 -0.00004 -0.00341 -0.00086 -0.00427 -9.05134 Y17 -6.16193 0.00000 -0.00572 -0.00095 -0.00665 -6.16858 Z17 0.41044 0.00002 0.00079 0.00003 0.00080 0.41124 R1 2.05844 0.00000 -0.00005 0.00000 -0.00005 2.05838 R2 2.05726 0.00001 0.00002 0.00003 0.00005 2.05731 R3 2.84482 0.00002 -0.00009 0.00004 -0.00005 2.84477 R4 2.84478 -0.00002 -0.00004 0.00000 -0.00005 2.84473 R5 2.02903 0.00000 0.00002 -0.00001 0.00000 2.02904 R6 2.51185 -0.00005 0.00006 -0.00005 0.00001 2.51185 R7 6.57904 -0.00003 0.00087 0.00023 0.00110 6.58014 R8 2.03034 0.00000 -0.00003 0.00002 -0.00001 2.03033 R9 2.78953 -0.00002 0.00003 -0.00004 -0.00001 2.78952 R10 2.02918 0.00000 0.00000 0.00000 0.00000 2.02919 R11 2.51168 0.00001 0.00002 0.00001 0.00003 2.51171 R12 2.03038 0.00000 -0.00001 0.00000 0.00000 2.03038 R13 2.05733 0.00002 -0.00007 0.00016 0.00009 2.05743 R14 2.05877 -0.00001 0.00002 0.00000 0.00001 2.05879 R15 2.84465 -0.00001 -0.00011 0.00008 -0.00003 2.84462 R16 2.84477 -0.00002 -0.00004 -0.00001 -0.00005 2.84472 R17 2.02808 0.00000 -0.00001 0.00000 -0.00001 2.02807 R18 2.03054 0.00001 -0.00002 0.00002 0.00000 2.03054 R19 2.78950 -0.00001 0.00005 -0.00004 0.00001 2.78951 R20 2.02914 0.00000 -0.00001 0.00001 0.00000 2.02914 R21 2.51081 0.00003 0.00000 0.00001 0.00002 2.51083 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 A1 1.86774 0.00000 0.00002 -0.00004 -0.00002 1.86772 A2 1.95340 0.00001 0.00019 0.00013 0.00032 1.95372 A3 1.95348 0.00000 0.00009 0.00014 0.00024 1.95372 A4 1.95135 -0.00001 -0.00019 -0.00015 -0.00033 1.95102 A5 1.95128 0.00000 -0.00008 -0.00011 -0.00019 1.95109 A6 1.78838 0.00001 -0.00004 0.00003 0.00000 1.78837 A7 2.15975 -0.00001 0.00001 0.00000 0.00000 2.15976 A8 1.91343 -0.00001 0.00007 -0.00004 0.00003 1.91346 A9 1.69201 0.00006 0.00348 0.00056 0.00404 1.69605 A10 2.21000 0.00002 -0.00008 0.00005 -0.00003 2.20997 A11 1.53895 -0.00004 -0.00170 -0.00067 -0.00237 1.53657 A12 1.49044 0.00001 -0.00153 0.00019 -0.00134 1.48910 A13 2.20613 0.00000 -0.00004 -0.00001 -0.00004 2.20608 A14 1.90470 0.00001 -0.00006 0.00004 -0.00003 1.90468 A15 2.17235 -0.00001 0.00010 -0.00004 0.00007 2.17242 A16 2.16003 0.00001 0.00000 0.00003 0.00003 2.16006 A17 1.91344 -0.00002 0.00006 -0.00004 0.00001 1.91345 A18 2.20971 0.00001 -0.00006 0.00002 -0.00004 2.20966 A19 1.90482 0.00001 -0.00003 0.00002 -0.00001 1.90480 A20 2.17232 -0.00001 0.00007 -0.00003 0.00004 2.17236 A21 2.20604 0.00000 -0.00004 0.00001 -0.00003 2.20601 A22 1.86319 0.00002 -0.00019 0.00006 -0.00014 1.86306 A23 1.94808 0.00000 -0.00012 0.00007 -0.00005 1.94803 A24 1.95974 -0.00001 0.00032 -0.00012 0.00022 1.95996 A25 1.95249 -0.00001 0.00000 0.00002 0.00002 1.95250 A26 1.95285 0.00001 -0.00009 0.00002 -0.00006 1.95278 A27 1.78965 -0.00001 0.00008 -0.00005 0.00002 1.78968 A28 2.39797 0.00002 -0.00262 -0.00047 -0.00308 2.39489 A29 2.15626 -0.00002 -0.00002 -0.00003 -0.00005 2.15621 A30 1.91208 0.00002 0.00002 0.00001 0.00004 1.91212 A31 2.21480 0.00000 0.00001 0.00002 0.00002 2.21482 A32 2.20605 0.00000 0.00002 -0.00001 0.00001 2.20606 A33 1.90527 -0.00001 0.00000 0.00001 0.00001 1.90528 A34 2.17187 0.00000 -0.00002 -0.00001 -0.00003 2.17184 A35 2.16098 0.00001 0.00003 0.00001 0.00004 2.16103 A36 1.91249 0.00000 -0.00012 0.00004 -0.00009 1.91241 A37 2.20971 -0.00001 0.00009 -0.00005 0.00004 2.20975 A38 1.90528 0.00000 0.00002 -0.00001 0.00001 1.90529 A39 2.17223 0.00001 -0.00004 0.00003 -0.00001 2.17222 A40 2.20568 0.00000 0.00001 -0.00002 0.00000 2.20568 D1 -1.04173 0.00001 0.00027 0.00023 0.00050 -1.04124 D2 2.09947 0.00000 0.00038 0.00027 0.00066 2.10012 D3 -2.65534 0.00003 -0.00002 0.00067 0.00065 -2.65469 D4 1.05347 0.00001 0.00030 0.00016 0.00046 1.05393 D5 -2.08851 0.00000 0.00041 0.00021 0.00062 -2.08789 D6 -0.56013 0.00002 0.00001 0.00060 0.00061 -0.55952 D7 -3.13752 0.00001 0.00009 -0.00003 0.00007 -3.13746 D8 0.00368 0.00000 0.00020 0.00002 0.00022 0.00390 D9 1.53206 0.00002 -0.00019 0.00041 0.00022 1.53228 D10 1.04000 -0.00001 -0.00040 -0.00028 -0.00068 1.03932 D11 -2.09939 -0.00001 -0.00038 -0.00025 -0.00064 -2.10003 D12 -1.05521 0.00000 -0.00044 -0.00025 -0.00068 -1.05590 D13 2.08858 -0.00001 -0.00042 -0.00022 -0.00064 2.08794 D14 3.13573 0.00000 -0.00016 -0.00004 -0.00019 3.13554 D15 -0.00366 0.00000 -0.00014 -0.00001 -0.00015 -0.00381 D16 -3.14023 0.00002 -0.00021 0.00001 -0.00020 -3.14044 D17 -0.00246 0.00001 -0.00019 -0.00003 -0.00022 -0.00267 D18 0.00095 0.00000 -0.00009 0.00005 -0.00004 0.00092 D19 3.13873 0.00000 -0.00007 0.00002 -0.00005 3.13868 D20 1.47192 -0.00005 -0.00337 -0.00066 -0.00403 1.46789 D21 -1.67349 -0.00005 -0.00335 -0.00069 -0.00404 -1.67753 D22 -0.22434 -0.00001 -0.01020 -0.00210 -0.01231 -0.23665 D23 -2.38470 0.00000 -0.01015 -0.00204 -0.01219 -2.39690 D24 1.68248 -0.00003 -0.01042 -0.00215 -0.01260 1.66989 D25 0.00003 -0.00001 0.00010 0.00002 0.00012 0.00015 D26 -3.13764 0.00000 0.00017 -0.00003 0.00014 -3.13750 D27 3.13790 -0.00002 0.00012 -0.00001 0.00011 3.13801 D28 0.00023 -0.00001 0.00018 -0.00006 0.00012 0.00036 D29 0.00241 0.00001 0.00004 -0.00001 0.00003 0.00244 D30 3.13998 0.00000 -0.00003 0.00004 0.00001 3.13999 D31 -3.13691 0.00000 0.00005 0.00002 0.00008 -3.13683 D32 0.00067 -0.00001 -0.00001 0.00008 0.00006 0.00073 D33 -2.12343 -0.00002 0.01236 0.00233 0.01469 -2.10873 D34 0.01509 -0.00002 0.01216 0.00244 0.01460 0.02969 D35 2.01360 -0.00003 0.01239 0.00234 0.01473 2.02833 D36 -1.03294 -0.00001 0.00040 -0.00030 0.00010 -1.03283 D37 2.09929 -0.00002 0.00063 -0.00027 0.00038 2.09967 D38 1.05357 0.00000 0.00008 -0.00017 -0.00009 1.05347 D39 -2.09739 -0.00001 0.00031 -0.00014 0.00018 -2.09721 D40 -3.13428 0.00000 0.00002 -0.00016 -0.00014 -3.13442 D41 -0.00205 -0.00001 0.00025 -0.00013 0.00013 -0.00192 D42 1.05078 0.00001 -0.00026 0.00021 -0.00005 1.05072 D43 -2.09231 0.00001 -0.00029 0.00006 -0.00023 -2.09255 D44 -1.04406 -0.00001 -0.00019 0.00020 0.00002 -1.04404 D45 2.09604 -0.00001 -0.00021 0.00005 -0.00016 2.09587 D46 -3.13916 0.00000 -0.00019 0.00020 0.00001 -3.13914 D47 0.00094 0.00000 -0.00022 0.00005 -0.00017 0.00077 D48 -3.14143 0.00000 0.00011 -0.00012 -0.00001 -3.14144 D49 0.00235 0.00001 -0.00020 0.00016 -0.00005 0.00230 D50 -0.00960 -0.00001 0.00035 -0.00008 0.00027 -0.00932 D51 3.13418 0.00000 0.00004 0.00019 0.00023 3.13441 D52 -0.00176 0.00000 0.00006 -0.00012 -0.00006 -0.00182 D53 3.13951 0.00000 0.00021 -0.00023 -0.00003 3.13949 D54 -3.14122 0.00000 -0.00025 0.00014 -0.00010 -3.14132 D55 0.00005 0.00000 -0.00010 0.00003 -0.00007 -0.00002 D56 0.00037 0.00000 0.00011 0.00004 0.00015 0.00052 D57 -3.14089 0.00000 -0.00004 0.00015 0.00011 -3.14078 D58 3.14041 0.00000 0.00008 -0.00012 -0.00004 3.14037 D59 -0.00085 0.00000 -0.00007 -0.00001 -0.00008 -0.00092 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.038771 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-3.707244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781298 -0.939421 0.170571 2 1 0 -0.491844 0.057414 0.500725 3 1 0 -1.866757 -0.993460 0.234499 4 6 0 -0.288075 -1.236571 -1.220338 5 1 0 -0.556627 -0.658742 -2.084554 6 6 0 0.509076 -2.299898 -1.193868 7 1 0 1.008032 -2.743776 -2.035508 8 6 0 -0.119128 -2.016778 0.987245 9 1 0 -0.238724 -2.118935 2.049462 10 6 0 0.615359 -2.790378 0.194351 11 1 0 1.202161 -3.638200 0.496450 12 6 0 -3.573871 -4.054646 -1.590329 13 1 0 -2.792505 -3.491135 -2.097562 14 1 0 -3.380760 -5.108190 -1.789539 15 6 0 -3.601758 -3.758941 -0.114614 16 1 0 -2.767432 -3.925806 0.539476 17 6 0 -4.789761 -3.264271 0.217620 18 1 0 -5.102029 -2.960882 1.199979 19 6 0 -4.952976 -3.643606 -2.032181 20 1 0 -5.302462 -3.716164 -3.044893 21 6 0 -5.639312 -3.193197 -0.987460 22 1 0 -6.650989 -2.831390 -0.997617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089250 0.000000 3 H 1.088681 1.750885 0.000000 4 C 1.505389 2.162863 2.160530 0.000000 5 H 2.283604 2.683420 2.684490 1.073721 0.000000 6 C 2.318978 3.070896 3.064570 1.329216 2.149986 7 H 3.365143 4.065559 4.059673 2.148502 2.607284 8 C 1.505365 2.162844 2.160558 2.347485 3.386977 9 H 2.283828 2.683124 2.685381 3.387122 4.395829 10 C 2.318893 3.070780 3.064543 2.287325 3.333292 11 H 3.365073 4.065370 4.059744 3.306960 4.316490 12 C 4.539148 5.548012 3.951594 4.344525 4.569485 13 H 3.962402 4.963501 3.540324 3.482061 3.608569 14 H 5.289411 6.346228 4.829072 4.987797 5.278291 15 C 3.998252 4.961328 3.283289 4.308766 4.771239 16 H 3.605457 4.587576 3.082674 4.059081 4.737817 17 C 4.634104 5.439286 3.701462 5.142418 5.477975 18 H 4.880031 5.554536 3.907670 5.657325 6.062069 19 C 5.437612 6.325730 4.656807 5.311704 5.314136 20 H 6.204066 7.067768 5.474632 5.884000 5.726520 21 C 5.479128 6.267184 4.534777 5.702487 5.784529 22 H 6.276742 6.966010 5.271146 6.563515 6.560723 6 7 8 9 10 6 C 0.000000 7 H 1.074404 0.000000 8 C 2.287367 3.306970 0.000000 9 H 3.333337 4.316457 1.073799 0.000000 10 C 1.476150 2.264649 1.329139 2.149821 0.000000 11 H 2.264640 2.692302 2.148416 2.606944 1.074430 12 C 4.461702 4.786481 4.767813 5.302666 4.725792 13 H 3.624382 3.873820 4.340127 5.059895 4.166230 14 H 4.834475 4.991237 5.282575 5.791888 5.027628 15 C 4.493612 5.096131 4.046966 4.322365 4.337931 16 H 4.047662 4.720367 3.295209 3.455316 3.584911 17 C 5.567763 6.241947 4.895240 5.037795 5.425905 18 H 6.136114 6.917250 5.076011 5.008216 5.807657 19 C 5.687032 6.028542 5.927021 6.419393 6.057376 20 H 6.261476 6.464266 6.783288 7.358331 6.809581 21 C 6.216371 6.744447 5.979620 6.288346 6.378077 22 H 7.182446 7.729521 6.875208 7.135084 7.363579 11 12 13 14 15 11 H 0.000000 12 C 5.228628 0.000000 13 H 4.765279 1.088744 0.000000 14 H 5.328206 1.089463 1.748081 0.000000 15 C 4.844132 1.505309 2.158400 2.162102 0.000000 16 H 3.980231 2.281011 2.672739 2.683004 1.073209 17 C 6.010049 2.317706 3.066034 3.068226 1.329071 18 H 6.379382 3.364135 4.060645 4.063362 2.148456 19 C 6.654300 1.505363 2.166830 2.162347 2.348650 20 H 7.406572 2.284371 2.692203 2.684509 3.388327 21 C 7.014682 2.317670 3.070082 3.067831 2.287696 22 H 8.034622 3.363974 4.066084 4.062678 3.307243 16 17 18 19 20 16 H 0.000000 17 C 2.151984 0.000000 18 H 2.611069 1.074516 0.000000 19 C 3.386688 2.287387 3.306839 0.000000 20 H 4.395227 3.333325 4.316197 1.073774 0.000000 21 C 3.334058 1.476146 2.264406 1.328672 2.149416 22 H 4.317686 2.264588 2.691742 2.147852 2.606278 21 22 21 C 0.000000 22 H 1.074475 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.050567 0.742016 1.053528 2 1 0 -2.682467 1.211737 1.806210 3 1 0 -1.026878 1.049694 1.259980 4 6 0 -2.194422 -0.756484 1.053948 5 1 0 -1.979362 -1.376083 1.904079 6 6 0 -2.618862 -1.164736 -0.137687 7 1 0 -2.812623 -2.179679 -0.432123 8 6 0 -2.473164 1.108642 -0.344013 9 1 0 -2.503039 2.116465 -0.713399 10 6 0 -2.794231 0.008155 -1.016659 11 1 0 -3.132787 -0.040485 -2.035194 12 6 0 1.813020 -0.962410 -0.611255 13 1 0 0.990021 -1.499523 -0.142698 14 1 0 1.988635 -1.436924 -1.576099 15 6 0 1.507272 0.504479 -0.755166 16 1 0 0.669734 0.884151 -1.308480 17 6 0 2.414477 1.215070 -0.092996 18 1 0 2.453485 2.286117 -0.016036 19 6 0 3.051462 -0.955754 0.244510 20 1 0 3.566719 -1.844488 0.557005 21 6 0 3.385709 0.297170 0.534040 22 1 0 4.224398 0.612129 1.127251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6330828 0.5628903 0.5383230 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.0166164284 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001365 0.000080 -0.000337 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606372435 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0006 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 0.000034676 -0.000000270 0.000012167 2 1 -0.000015286 0.000007266 -0.000000182 3 1 -0.000010341 -0.000008056 -0.000001203 4 6 -0.000015124 -0.000115994 -0.000058146 5 1 -0.000010921 -0.000000286 0.000008991 6 6 -0.000042097 0.000059727 0.000053255 7 1 0.000008394 -0.000010919 0.000000866 8 6 0.000185657 0.000108086 0.000085757 9 1 0.000000565 0.000000022 -0.000001603 10 6 -0.000009269 0.000006987 -0.000024880 11 1 -0.000002419 -0.000006674 -0.000005274 12 6 0.000062396 -0.000043768 -0.000057468 13 1 -0.000014987 0.000060045 -0.000005065 14 1 -0.000008748 0.000003464 0.000019258 15 6 0.000013036 -0.000178677 -0.000099033 16 1 0.000014006 0.000001519 -0.000007184 17 6 -0.000188439 0.000085602 0.000041021 18 1 -0.000005294 0.000000836 0.000005654 19 6 0.000034532 0.000007454 0.000012591 20 1 -0.000009281 0.000001265 0.000002540 21 6 -0.000018069 0.000023198 0.000025239 22 1 -0.000002988 -0.000000830 -0.000007300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188439 RMS 0.000052945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181090 RMS 0.000032102 Search for a local minimum. Step number 53 out of a maximum of 132 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 43 44 45 46 47 48 49 50 51 52 53 DE= -6.53D-07 DEPred=-3.71D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 3.67D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.00068 0.00551 0.00723 0.00821 Eigenvalues --- 0.01318 0.01337 0.01682 0.01832 0.01855 Eigenvalues --- 0.01989 0.02155 0.02253 0.03200 0.03710 Eigenvalues --- 0.04701 0.05043 0.05416 0.06101 0.06285 Eigenvalues --- 0.07621 0.08136 0.09094 0.09442 0.12258 Eigenvalues --- 0.15522 0.15855 0.15958 0.16006 0.16012 Eigenvalues --- 0.16038 0.16120 0.16683 0.18916 0.22241 Eigenvalues --- 0.23008 0.24977 0.28680 0.29528 0.30357 Eigenvalues --- 0.31169 0.31863 0.32271 0.33084 0.33448 Eigenvalues --- 0.34869 0.34955 0.34971 0.35090 0.35116 Eigenvalues --- 0.35158 0.35482 0.35623 0.36214 0.41915 Eigenvalues --- 0.46109 0.49372 0.50000 0.50000 0.50000 Eigenvalues --- 0.50026 0.51113 0.56160 0.60576 0.69887 Eigenvalues --- 1.82016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.43206934D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41620 -1.48743 -0.22871 0.18450 0.11544 Iteration 1 RMS(Cart)= 0.00753952 RMS(Int)= 0.00002113 Iteration 2 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54438 -0.00001 -0.00150 -0.00006 -0.00156 -0.54594 Y4 -2.33678 -0.00001 -0.00369 -0.00032 -0.00401 -2.34079 Z4 -2.30610 0.00000 0.00000 0.00007 0.00007 -2.30603 X8 -0.22512 0.00015 0.00429 0.00132 0.00561 -0.21951 Y8 -3.81116 0.00007 0.00179 0.00063 0.00242 -3.80874 Z8 1.86562 0.00005 0.00145 0.00036 0.00180 1.86742 X15 -6.80634 0.00003 0.00095 -0.00054 0.00041 -6.80592 Y15 -7.10337 -0.00012 0.00828 0.00028 0.00857 -7.09480 Z15 -0.21659 -0.00009 -0.00248 -0.00055 -0.00301 -0.21960 X17 -9.05134 -0.00018 -0.00375 -0.00072 -0.00447 -9.05580 Y17 -6.16858 0.00006 -0.00637 -0.00059 -0.00697 -6.17555 Z17 0.41124 0.00005 0.00102 0.00013 0.00114 0.41238 R1 2.05838 0.00000 -0.00008 0.00001 -0.00007 2.05831 R2 2.05731 0.00001 0.00007 -0.00001 0.00007 2.05738 R3 2.84477 0.00002 -0.00002 0.00004 0.00002 2.84479 R4 2.84473 -0.00001 -0.00008 0.00003 -0.00005 2.84467 R5 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 R6 2.51185 -0.00006 0.00000 0.00000 0.00001 2.51186 R7 6.58014 -0.00003 -0.00085 -0.00002 -0.00087 6.57927 R8 2.03033 0.00001 0.00000 0.00000 0.00000 2.03033 R9 2.78952 -0.00001 -0.00006 -0.00001 -0.00006 2.78946 R10 2.02919 0.00000 0.00000 0.00000 0.00000 2.02918 R11 2.51171 0.00000 0.00003 -0.00001 0.00002 2.51173 R12 2.03038 0.00000 -0.00001 0.00000 -0.00001 2.03037 R13 2.05743 -0.00002 0.00014 -0.00002 0.00012 2.05755 R14 2.05879 -0.00001 -0.00002 -0.00002 -0.00004 2.05875 R15 2.84462 -0.00001 -0.00001 0.00001 -0.00001 2.84462 R16 2.84472 0.00002 -0.00008 -0.00001 -0.00009 2.84463 R17 2.02807 0.00001 -0.00001 0.00001 0.00000 2.02807 R18 2.03054 0.00001 0.00001 0.00000 0.00000 2.03054 R19 2.78951 -0.00002 -0.00003 -0.00003 -0.00005 2.78946 R20 2.02914 0.00000 -0.00001 0.00000 0.00000 2.02913 R21 2.51083 0.00004 0.00004 -0.00003 0.00001 2.51084 R22 2.03046 0.00000 0.00001 0.00000 0.00000 2.03046 A1 1.86772 0.00000 -0.00004 -0.00002 -0.00006 1.86766 A2 1.95372 0.00000 0.00052 -0.00006 0.00046 1.95418 A3 1.95372 -0.00001 0.00044 -0.00006 0.00038 1.95410 A4 1.95102 -0.00001 -0.00054 0.00006 -0.00048 1.95054 A5 1.95109 0.00000 -0.00040 0.00008 -0.00032 1.95076 A6 1.78837 0.00001 0.00002 0.00000 0.00003 1.78840 A7 2.15976 -0.00001 0.00000 -0.00003 -0.00004 2.15972 A8 1.91346 -0.00001 -0.00002 -0.00002 -0.00004 1.91342 A9 1.69605 0.00005 0.00432 0.00062 0.00493 1.70098 A10 2.20997 0.00003 0.00002 0.00005 0.00008 2.21005 A11 1.53657 -0.00004 -0.00272 -0.00058 -0.00329 1.53328 A12 1.48910 0.00001 -0.00129 0.00006 -0.00123 1.48787 A13 2.20608 0.00000 -0.00006 0.00004 -0.00002 2.20606 A14 1.90468 0.00002 0.00001 0.00002 0.00003 1.90471 A15 2.17242 -0.00002 0.00005 -0.00005 -0.00001 2.17241 A16 2.16006 0.00001 0.00005 0.00000 0.00005 2.16011 A17 1.91345 -0.00002 0.00000 -0.00001 -0.00001 1.91344 A18 2.20966 0.00001 -0.00005 0.00001 -0.00004 2.20963 A19 1.90480 0.00001 -0.00001 0.00001 0.00000 1.90480 A20 2.17236 -0.00001 0.00004 -0.00002 0.00002 2.17238 A21 2.20601 0.00000 -0.00002 0.00001 -0.00001 2.20599 A22 1.86306 0.00002 -0.00003 0.00004 0.00002 1.86308 A23 1.94803 0.00001 -0.00022 -0.00007 -0.00030 1.94773 A24 1.95996 -0.00003 0.00010 -0.00015 -0.00005 1.95990 A25 1.95250 -0.00002 0.00013 0.00006 0.00019 1.95269 A26 1.95278 0.00001 0.00003 0.00010 0.00013 1.95291 A27 1.78968 0.00000 0.00000 0.00001 0.00001 1.78969 A28 2.39489 0.00001 -0.00275 0.00001 -0.00277 2.39212 A29 2.15621 0.00000 -0.00007 0.00000 -0.00008 2.15613 A30 1.91212 -0.00002 0.00005 -0.00003 0.00002 1.91214 A31 2.21482 0.00002 0.00003 0.00003 0.00006 2.21487 A32 2.20606 0.00002 0.00001 -0.00001 -0.00001 2.20605 A33 1.90528 -0.00004 0.00003 0.00002 0.00004 1.90532 A34 2.17184 0.00002 -0.00003 0.00000 -0.00003 2.17181 A35 2.16103 -0.00002 0.00006 0.00001 0.00008 2.16110 A36 1.91241 0.00005 -0.00008 0.00000 -0.00008 1.91233 A37 2.20975 -0.00004 0.00002 -0.00001 0.00000 2.20975 A38 1.90529 0.00000 0.00000 0.00000 0.00001 1.90530 A39 2.17222 0.00001 0.00001 0.00001 0.00002 2.17224 A40 2.20568 -0.00001 -0.00002 -0.00001 -0.00003 2.20565 D1 -1.04124 0.00001 0.00094 -0.00013 0.00081 -1.04043 D2 2.10012 0.00000 0.00118 -0.00013 0.00106 2.10118 D3 -2.65469 0.00003 0.00132 0.00015 0.00148 -2.65321 D4 1.05393 0.00000 0.00087 -0.00016 0.00071 1.05464 D5 -2.08789 -0.00001 0.00112 -0.00015 0.00096 -2.08693 D6 -0.55952 0.00002 0.00126 0.00013 0.00139 -0.55813 D7 -3.13746 0.00001 0.00015 -0.00004 0.00011 -3.13734 D8 0.00390 0.00000 0.00040 -0.00003 0.00036 0.00427 D9 1.53228 0.00003 0.00054 0.00025 0.00079 1.53306 D10 1.03932 0.00000 -0.00109 0.00011 -0.00098 1.03834 D11 -2.10003 -0.00001 -0.00115 0.00009 -0.00106 -2.10109 D12 -1.05590 0.00000 -0.00106 0.00011 -0.00094 -1.05684 D13 2.08794 0.00000 -0.00111 0.00009 -0.00102 2.08692 D14 3.13554 0.00000 -0.00024 0.00001 -0.00023 3.13531 D15 -0.00381 -0.00001 -0.00030 -0.00001 -0.00031 -0.00412 D16 -3.14044 0.00001 -0.00029 0.00006 -0.00024 -3.14067 D17 -0.00267 0.00001 -0.00035 0.00006 -0.00029 -0.00296 D18 0.00092 0.00000 -0.00004 0.00006 0.00002 0.00094 D19 3.13868 0.00000 -0.00010 0.00006 -0.00003 3.13865 D20 1.46789 -0.00004 -0.00443 -0.00063 -0.00505 1.46284 D21 -1.67753 -0.00005 -0.00449 -0.00062 -0.00511 -1.68264 D22 -0.23665 -0.00002 -0.01309 -0.00159 -0.01468 -0.25134 D23 -2.39690 -0.00001 -0.01292 -0.00150 -0.01443 -2.41132 D24 1.66989 -0.00004 -0.01343 -0.00163 -0.01507 1.65482 D25 0.00015 -0.00001 0.00015 -0.00007 0.00009 0.00024 D26 -3.13750 0.00000 0.00010 0.00001 0.00011 -3.13739 D27 3.13801 -0.00002 0.00009 -0.00006 0.00003 3.13804 D28 0.00036 -0.00001 0.00005 0.00001 0.00006 0.00041 D29 0.00244 0.00001 0.00011 0.00005 0.00016 0.00259 D30 3.13999 0.00000 0.00016 -0.00003 0.00013 3.14012 D31 -3.13683 0.00001 0.00005 0.00003 0.00008 -3.13675 D32 0.00073 0.00000 0.00010 -0.00005 0.00005 0.00078 D33 -2.10873 -0.00003 0.01483 0.00138 0.01621 -2.09252 D34 0.02969 -0.00003 0.01483 0.00145 0.01627 0.04596 D35 2.02833 -0.00004 0.01476 0.00132 0.01606 2.04439 D36 -1.03283 -0.00002 -0.00003 -0.00032 -0.00035 -1.03318 D37 2.09967 -0.00003 -0.00004 -0.00029 -0.00033 2.09934 D38 1.05347 0.00000 -0.00013 -0.00027 -0.00040 1.05307 D39 -2.09721 -0.00001 -0.00014 -0.00024 -0.00038 -2.09759 D40 -3.13442 0.00001 -0.00004 -0.00011 -0.00015 -3.13457 D41 -0.00192 -0.00001 -0.00005 -0.00008 -0.00013 -0.00204 D42 1.05072 0.00001 0.00028 0.00020 0.00049 1.05122 D43 -2.09255 0.00001 0.00016 0.00037 0.00053 -2.09202 D44 -1.04404 -0.00001 0.00023 0.00018 0.00041 -1.04363 D45 2.09587 -0.00001 0.00011 0.00034 0.00045 2.09632 D46 -3.13914 0.00000 0.00007 0.00005 0.00012 -3.13903 D47 0.00077 0.00001 -0.00006 0.00021 0.00015 0.00092 D48 -3.14144 0.00000 0.00020 0.00001 0.00021 -3.14123 D49 0.00230 0.00000 0.00012 -0.00006 0.00006 0.00236 D50 -0.00932 -0.00001 0.00019 0.00004 0.00023 -0.00909 D51 3.13441 -0.00001 0.00012 -0.00004 0.00008 3.13450 D52 -0.00182 0.00000 -0.00017 0.00021 0.00004 -0.00178 D53 3.13949 0.00000 -0.00004 0.00005 0.00002 3.13950 D54 -3.14132 0.00000 -0.00024 0.00013 -0.00011 -3.14142 D55 -0.00002 0.00000 -0.00011 -0.00002 -0.00013 -0.00014 D56 0.00052 0.00000 0.00013 -0.00026 -0.00012 0.00039 D57 -3.14078 0.00000 0.00000 -0.00010 -0.00010 -3.14088 D58 3.14037 0.00000 0.00000 -0.00009 -0.00009 3.14029 D59 -0.00092 0.00000 -0.00013 0.00007 -0.00006 -0.00098 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.037427 0.001800 NO RMS Displacement 0.007545 0.001200 NO Predicted change in Energy=-4.635969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776379 -0.936895 0.171644 2 1 0 -0.482489 0.059466 0.499177 3 1 0 -1.861869 -0.986943 0.238798 4 6 0 -0.288900 -1.238694 -1.220299 5 1 0 -0.557737 -0.661247 -2.084681 6 6 0 0.503471 -2.305606 -1.194431 7 1 0 0.997590 -2.753342 -2.036880 8 6 0 -0.116159 -2.015498 0.988198 9 1 0 -0.232579 -2.115087 2.051011 10 6 0 0.612201 -2.793905 0.194335 11 1 0 1.196214 -3.643756 0.496116 12 6 0 -3.575354 -4.052697 -1.591433 13 1 0 -2.799598 -3.483970 -2.101586 14 1 0 -3.374619 -5.105032 -1.789381 15 6 0 -3.601540 -3.754407 -0.116209 16 1 0 -2.764246 -3.913907 0.535919 17 6 0 -4.792124 -3.267961 0.218222 18 1 0 -5.103953 -2.964863 1.200811 19 6 0 -4.958632 -3.652889 -2.030375 20 1 0 -5.310346 -3.730066 -3.041971 21 6 0 -5.645427 -3.205502 -0.984649 22 1 0 -6.659774 -2.851196 -0.992770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089213 0.000000 3 H 1.088717 1.750844 0.000000 4 C 1.505398 2.163168 2.160226 0.000000 5 H 2.283591 2.683545 2.684286 1.073719 0.000000 6 C 2.318953 3.071481 3.063960 1.329219 2.150029 7 H 3.365118 4.066216 4.058988 2.148492 2.607333 8 C 1.505336 2.163057 2.160331 2.347494 3.386971 9 H 2.283830 2.683156 2.685407 3.387139 4.395831 10 C 2.318869 3.071319 3.064003 2.287325 3.333301 11 H 3.365041 4.065945 4.059155 3.306958 4.316505 12 C 4.544329 5.553949 3.960382 4.342481 4.566316 13 H 3.968448 4.968793 3.548504 3.481600 3.604718 14 H 5.288652 6.346176 4.833279 4.979367 5.269654 15 C 4.000346 4.965159 3.288061 4.303651 4.765213 16 H 3.598182 4.582080 3.077285 4.045789 4.723983 17 C 4.643517 5.451941 3.713471 5.144541 5.479813 18 H 4.888736 5.567475 3.917747 5.659167 6.063760 19 C 5.451307 6.341614 4.674009 5.318925 5.321724 20 H 6.219806 7.085795 5.493648 5.894095 5.737713 21 C 5.494654 6.286309 4.553476 5.711064 5.793781 22 H 6.295614 6.989757 5.292645 6.575711 6.574421 6 7 8 9 10 6 C 0.000000 7 H 1.074403 0.000000 8 C 2.287351 3.306955 0.000000 9 H 3.333311 4.316427 1.073798 0.000000 10 C 1.476119 2.264617 1.329152 2.149812 0.000000 11 H 2.264616 2.692277 2.148416 2.606910 1.074425 12 C 4.454970 4.774784 4.771866 5.309979 4.723256 13 H 3.622394 3.867381 4.347875 5.070255 4.169870 14 H 4.819786 4.970706 5.279936 5.793168 5.017088 15 C 4.484719 5.083611 4.048629 4.328292 4.332968 16 H 4.032210 4.702937 3.289510 3.455516 3.573720 17 C 5.564625 6.234670 4.901650 5.047543 5.425130 18 H 6.133108 6.910587 5.081789 5.017493 5.806603 19 C 5.687578 6.023770 5.936529 6.431029 6.059816 20 H 6.264421 6.461753 6.794232 7.370912 6.813710 21 C 6.217940 6.741017 5.990079 6.301045 6.381013 22 H 7.186823 7.728840 6.887781 7.149496 7.368455 11 12 13 14 15 11 H 0.000000 12 C 5.224266 0.000000 13 H 4.768658 1.088809 0.000000 14 H 5.315199 1.089443 1.748132 0.000000 15 C 4.837936 1.505306 2.158232 2.162217 0.000000 16 H 3.969862 2.280962 2.672551 2.682975 1.073207 17 C 6.006550 2.317583 3.065670 3.068325 1.328897 18 H 6.375703 3.364019 4.060216 4.063517 2.148295 19 C 6.653223 1.505315 2.166803 2.162382 2.348624 20 H 7.406810 2.284371 2.692350 2.684503 3.388317 21 C 7.013757 2.317570 3.069827 3.067960 2.287567 22 H 8.035016 3.363874 4.065813 4.062833 3.307106 16 17 18 19 20 16 H 0.000000 17 C 2.151852 0.000000 18 H 2.610937 1.074517 0.000000 19 C 3.386640 2.287375 3.306821 0.000000 20 H 4.395194 3.333310 4.316172 1.073772 0.000000 21 C 3.333943 1.476119 2.264363 1.328678 2.149423 22 H 4.317567 2.264577 2.691709 2.147841 2.606261 21 22 21 C 0.000000 22 H 1.074476 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.059410 0.744666 1.052511 2 1 0 -2.695633 1.212761 1.802506 3 1 0 -1.037716 1.057290 1.261583 4 6 0 -2.195757 -0.754543 1.054754 5 1 0 -1.980719 -1.371704 1.906660 6 6 0 -2.613457 -1.166742 -0.137908 7 1 0 -2.800782 -2.183116 -0.431565 8 6 0 -2.478834 1.107045 -0.347061 9 1 0 -2.512644 2.114141 -0.718080 10 6 0 -2.791618 0.003893 -1.019271 11 1 0 -3.126085 -0.048002 -2.038991 12 6 0 1.812579 -0.964001 -0.602505 13 1 0 0.993535 -1.500207 -0.125898 14 1 0 1.981377 -1.441691 -1.566977 15 6 0 1.504118 0.502068 -0.748927 16 1 0 0.662138 0.878932 -1.297395 17 6 0 2.415163 1.215745 -0.095759 18 1 0 2.453378 2.287074 -0.022409 19 6 0 3.057263 -0.953203 0.244029 20 1 0 3.575922 -1.840298 0.555543 21 6 0 3.392048 0.301057 0.527113 22 1 0 4.234655 0.618909 1.113186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6368686 0.5622497 0.5375367 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.9713074900 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001300 0.000087 -0.000415 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606373403 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0006 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 -0.000025229 -0.000028535 -0.000010847 2 1 0.000007433 0.000011357 -0.000004547 3 1 -0.000011192 0.000009117 0.000006069 4 6 -0.000007862 -0.000110846 -0.000037328 5 1 -0.000009766 -0.000006048 0.000005713 6 6 -0.000027469 0.000079540 0.000026841 7 1 0.000008890 -0.000012009 0.000001361 8 6 0.000208176 0.000097479 0.000098865 9 1 -0.000004361 0.000001356 -0.000001588 10 6 -0.000012938 0.000008529 -0.000010857 11 1 -0.000000940 -0.000008797 -0.000005084 12 6 0.000121420 -0.000008808 -0.000076608 13 1 -0.000045275 0.000021883 -0.000000511 14 1 -0.000004539 -0.000004036 0.000023616 15 6 0.000198853 -0.000268218 -0.000141770 16 1 0.000017813 0.000001559 -0.000007573 17 6 -0.000359669 0.000170169 0.000109565 18 1 -0.000009370 -0.000001969 0.000006538 19 6 0.000011958 0.000023646 0.000025580 20 1 -0.000006962 0.000003897 0.000000051 21 6 -0.000043825 0.000021950 -0.000002350 22 1 -0.000005145 -0.000001215 -0.000005136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359669 RMS 0.000079503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349559 RMS 0.000051626 Search for a local minimum. Step number 54 out of a maximum of 132 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 43 44 45 46 47 48 49 50 51 52 53 54 DE= -9.68D-07 DEPred=-4.64D-07 R= 2.09D+00 Trust test= 2.09D+00 RLast= 4.19D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00016 0.00067 0.00642 0.00692 0.00781 Eigenvalues --- 0.01313 0.01335 0.01655 0.01829 0.01851 Eigenvalues --- 0.01961 0.02151 0.02241 0.03087 0.03321 Eigenvalues --- 0.04092 0.04976 0.05424 0.05979 0.06104 Eigenvalues --- 0.06494 0.08133 0.08708 0.09129 0.11773 Eigenvalues --- 0.15452 0.15862 0.15942 0.15999 0.16009 Eigenvalues --- 0.16037 0.16082 0.16437 0.18595 0.22162 Eigenvalues --- 0.23019 0.24899 0.28741 0.29483 0.30356 Eigenvalues --- 0.31184 0.31850 0.32309 0.33075 0.33431 Eigenvalues --- 0.34865 0.34956 0.34970 0.35082 0.35113 Eigenvalues --- 0.35157 0.35471 0.35634 0.36280 0.42130 Eigenvalues --- 0.46248 0.49339 0.50000 0.50000 0.50000 Eigenvalues --- 0.50037 0.51248 0.56086 0.61561 0.69913 Eigenvalues --- 2.14819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.08972753D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.56340 -1.62139 -0.42068 0.62305 -0.14438 Iteration 1 RMS(Cart)= 0.01018051 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00007343 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54594 -0.00001 -0.00216 -0.00051 -0.00265 -0.54859 Y4 -2.34079 0.00000 -0.00536 -0.00069 -0.00606 -2.34685 Z4 -2.30603 0.00000 0.00013 0.00019 0.00033 -2.30570 X8 -0.21951 0.00015 0.00768 0.00178 0.00947 -0.21004 Y8 -3.80874 0.00007 0.00340 0.00092 0.00432 -3.80442 Z8 1.86742 0.00005 0.00252 0.00059 0.00309 1.87052 X15 -6.80592 0.00020 0.00033 -0.00059 -0.00027 -6.80620 Y15 -7.09480 -0.00018 0.01100 0.00034 0.01140 -7.08340 Z15 -0.21960 -0.00013 -0.00420 -0.00096 -0.00515 -0.22475 X17 -9.05580 -0.00035 -0.00585 -0.00068 -0.00654 -9.06234 Y17 -6.17555 0.00012 -0.00903 -0.00057 -0.00966 -6.18521 Z17 0.41238 0.00008 0.00155 0.00018 0.00173 0.41411 R1 2.05831 0.00001 -0.00009 0.00001 -0.00009 2.05823 R2 2.05738 0.00001 0.00010 0.00000 0.00010 2.05747 R3 2.84479 0.00002 0.00004 -0.00001 0.00004 2.84483 R4 2.84467 0.00000 -0.00007 0.00003 -0.00005 2.84463 R5 2.02904 -0.00001 -0.00001 0.00000 -0.00001 2.02903 R6 2.51186 -0.00006 -0.00001 -0.00001 -0.00001 2.51185 R7 6.57927 -0.00003 -0.00161 -0.00092 -0.00255 6.57672 R8 2.03033 0.00001 0.00000 0.00000 0.00001 2.03033 R9 2.78946 0.00001 -0.00009 0.00002 -0.00006 2.78940 R10 2.02918 0.00000 0.00000 0.00000 0.00000 2.02918 R11 2.51173 0.00000 0.00004 -0.00001 0.00003 2.51176 R12 2.03037 0.00001 -0.00001 0.00000 -0.00001 2.03036 R13 2.05755 -0.00006 0.00021 0.00006 0.00025 2.05780 R14 2.05875 0.00000 -0.00005 0.00000 -0.00006 2.05869 R15 2.84462 -0.00002 0.00002 0.00001 0.00001 2.84463 R16 2.84463 0.00008 -0.00012 0.00003 -0.00009 2.84455 R17 2.02807 0.00001 0.00000 0.00000 0.00000 2.02806 R18 2.03054 0.00001 0.00001 0.00000 0.00001 2.03055 R19 2.78946 0.00000 -0.00008 0.00000 -0.00008 2.78938 R20 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02913 R21 2.51084 0.00007 0.00002 0.00000 0.00003 2.51087 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03047 A1 1.86766 0.00000 -0.00009 0.00001 -0.00009 1.86757 A2 1.95418 -0.00001 0.00065 -0.00003 0.00062 1.95479 A3 1.95410 -0.00001 0.00055 -0.00002 0.00053 1.95463 A4 1.95054 0.00000 -0.00068 0.00003 -0.00066 1.94988 A5 1.95076 0.00001 -0.00047 0.00002 -0.00045 1.95031 A6 1.78840 0.00001 0.00005 0.00000 0.00005 1.78845 A7 2.15972 -0.00001 -0.00006 -0.00001 -0.00006 2.15966 A8 1.91342 -0.00001 -0.00007 0.00000 -0.00007 1.91334 A9 1.70098 0.00004 0.00668 0.00058 0.00725 1.70823 A10 2.21005 0.00002 0.00013 0.00000 0.00013 2.21018 A11 1.53328 -0.00005 -0.00451 -0.00106 -0.00556 1.52772 A12 1.48787 0.00003 -0.00161 0.00069 -0.00092 1.48695 A13 2.20606 0.00001 -0.00002 0.00001 -0.00001 2.20605 A14 1.90471 0.00001 0.00005 0.00000 0.00005 1.90476 A15 2.17241 -0.00002 -0.00003 -0.00002 -0.00004 2.17237 A16 2.16011 0.00001 0.00007 -0.00001 0.00007 2.16018 A17 1.91344 -0.00003 -0.00004 0.00000 -0.00004 1.91340 A18 2.20963 0.00002 -0.00004 0.00001 -0.00003 2.20960 A19 1.90480 0.00001 0.00001 -0.00001 0.00001 1.90481 A20 2.17238 -0.00001 0.00000 0.00000 0.00000 2.17238 A21 2.20599 0.00000 -0.00001 0.00000 -0.00001 2.20598 A22 1.86308 0.00002 0.00007 -0.00007 0.00003 1.86311 A23 1.94773 0.00001 -0.00042 0.00009 -0.00036 1.94736 A24 1.95990 -0.00003 -0.00016 0.00000 -0.00018 1.95973 A25 1.95269 -0.00003 0.00028 -0.00001 0.00026 1.95295 A26 1.95291 0.00002 0.00021 0.00004 0.00025 1.95316 A27 1.78969 0.00001 0.00001 -0.00004 -0.00001 1.78968 A28 2.39212 -0.00001 -0.00351 -0.00013 -0.00375 2.38837 A29 2.15613 0.00001 -0.00010 -0.00001 -0.00011 2.15603 A30 1.91214 -0.00005 0.00002 0.00003 0.00003 1.91217 A31 2.21487 0.00004 0.00009 -0.00002 0.00008 2.21495 A32 2.20605 0.00005 -0.00001 0.00000 0.00000 2.20605 A33 1.90532 -0.00008 0.00005 -0.00001 0.00002 1.90534 A34 2.17181 0.00004 -0.00004 0.00001 -0.00002 2.17179 A35 2.16110 -0.00005 0.00011 -0.00002 0.00009 2.16119 A36 1.91233 0.00011 -0.00009 0.00004 -0.00005 1.91227 A37 2.20975 -0.00006 -0.00001 -0.00002 -0.00003 2.20972 A38 1.90530 0.00001 0.00001 -0.00001 0.00001 1.90531 A39 2.17224 0.00000 0.00005 0.00000 0.00004 2.17228 A40 2.20565 -0.00001 -0.00006 0.00001 -0.00005 2.20560 D1 -1.04043 0.00000 0.00114 0.00000 0.00114 -1.03929 D2 2.10118 -0.00001 0.00149 -0.00004 0.00146 2.10264 D3 -2.65321 0.00003 0.00211 0.00090 0.00301 -2.65020 D4 1.05464 -0.00001 0.00100 0.00000 0.00100 1.05564 D5 -2.08693 -0.00002 0.00135 -0.00004 0.00132 -2.08561 D6 -0.55813 0.00002 0.00197 0.00090 0.00287 -0.55527 D7 -3.13734 0.00002 0.00014 0.00004 0.00018 -3.13717 D8 0.00427 0.00000 0.00049 0.00000 0.00050 0.00476 D9 1.53306 0.00004 0.00111 0.00094 0.00205 1.53511 D10 1.03834 0.00001 -0.00139 0.00013 -0.00126 1.03708 D11 -2.10109 0.00000 -0.00151 0.00009 -0.00141 -2.10250 D12 -1.05684 0.00001 -0.00132 0.00012 -0.00120 -1.05804 D13 2.08692 0.00001 -0.00144 0.00008 -0.00136 2.08557 D14 3.13531 -0.00001 -0.00032 0.00008 -0.00024 3.13507 D15 -0.00412 -0.00001 -0.00044 0.00004 -0.00039 -0.00451 D16 -3.14067 0.00001 -0.00030 -0.00004 -0.00034 -3.14102 D17 -0.00296 0.00001 -0.00038 -0.00004 -0.00042 -0.00338 D18 0.00094 0.00000 0.00006 -0.00008 -0.00001 0.00093 D19 3.13865 -0.00001 -0.00001 -0.00008 -0.00009 3.13856 D20 1.46284 -0.00004 -0.00684 -0.00089 -0.00773 1.45511 D21 -1.68264 -0.00005 -0.00691 -0.00090 -0.00780 -1.69044 D22 -0.25134 -0.00004 -0.01952 -0.00135 -0.02089 -0.27223 D23 -2.41132 -0.00002 -0.01916 -0.00123 -0.02038 -2.43171 D24 1.65482 -0.00004 -0.02006 -0.00130 -0.02137 1.63345 D25 0.00024 -0.00002 0.00009 0.00007 0.00016 0.00040 D26 -3.13739 0.00000 0.00013 -0.00002 0.00011 -3.13728 D27 3.13804 -0.00002 0.00002 0.00007 0.00009 3.13813 D28 0.00041 -0.00001 0.00006 -0.00003 0.00003 0.00045 D29 0.00259 0.00002 0.00024 -0.00007 0.00017 0.00276 D30 3.14012 0.00000 0.00020 0.00003 0.00023 3.14035 D31 -3.13675 0.00001 0.00012 -0.00011 0.00001 -3.13675 D32 0.00078 0.00000 0.00007 -0.00001 0.00006 0.00084 D33 -2.09252 -0.00004 0.02120 0.00096 0.02214 -2.07039 D34 0.04596 -0.00005 0.02134 0.00096 0.02226 0.06822 D35 2.04439 -0.00006 0.02099 0.00096 0.02191 2.06630 D36 -1.03318 -0.00002 -0.00068 0.00008 -0.00061 -1.03379 D37 2.09934 -0.00003 -0.00065 -0.00002 -0.00070 2.09864 D38 1.05307 0.00000 -0.00068 0.00005 -0.00064 1.05243 D39 -2.09759 -0.00002 -0.00065 -0.00005 -0.00073 -2.09832 D40 -3.13457 0.00001 -0.00029 0.00006 -0.00022 -3.13479 D41 -0.00204 -0.00001 -0.00026 -0.00004 -0.00031 -0.00235 D42 1.05122 0.00000 0.00085 -0.00016 0.00071 1.05193 D43 -2.09202 0.00001 0.00085 -0.00013 0.00076 -2.09126 D44 -1.04363 -0.00002 0.00072 -0.00010 0.00062 -1.04301 D45 2.09632 -0.00001 0.00072 -0.00007 0.00066 2.09698 D46 -3.13903 0.00001 0.00028 -0.00009 0.00019 -3.13884 D47 0.00092 0.00001 0.00029 -0.00005 0.00023 0.00116 D48 -3.14123 0.00000 0.00021 0.00012 0.00033 -3.14089 D49 0.00236 0.00001 0.00015 0.00011 0.00027 0.00263 D50 -0.00909 -0.00001 0.00024 0.00002 0.00024 -0.00885 D51 3.13450 -0.00001 0.00018 0.00000 0.00018 3.13468 D52 -0.00178 0.00000 0.00004 -0.00014 -0.00011 -0.00189 D53 3.13950 0.00000 -0.00011 0.00008 -0.00002 3.13948 D54 -3.14142 0.00000 -0.00002 -0.00016 -0.00018 3.14158 D55 -0.00014 0.00000 -0.00016 0.00007 -0.00009 -0.00023 D56 0.00039 0.00000 -0.00021 0.00012 -0.00009 0.00030 D57 -3.14088 0.00000 -0.00006 -0.00012 -0.00018 -3.14106 D58 3.14029 0.00000 -0.00021 0.00015 -0.00004 3.14024 D59 -0.00098 0.00000 -0.00006 -0.00008 -0.00014 -0.00112 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.048531 0.001800 NO RMS Displacement 0.010190 0.001200 NO Predicted change in Energy=-8.192000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769311 -0.933368 0.173306 2 1 0 -0.469447 0.062512 0.496710 3 1 0 -1.854766 -0.978163 0.245389 4 6 0 -0.290303 -1.241900 -1.220125 5 1 0 -0.560056 -0.665342 -2.084810 6 6 0 0.495747 -2.313487 -1.194987 7 1 0 0.982930 -2.766713 -2.038544 8 6 0 -0.111150 -2.013214 0.989836 9 1 0 -0.222755 -2.108971 2.053515 10 6 0 0.608623 -2.798257 0.194649 11 1 0 1.189118 -3.650645 0.496044 12 6 0 -3.578021 -4.048755 -1.593783 13 1 0 -2.809999 -3.472552 -2.107520 14 1 0 -3.367065 -5.099174 -1.791119 15 6 0 -3.601685 -3.748375 -0.118935 16 1 0 -2.760397 -3.898630 0.530240 17 6 0 -4.795585 -3.273070 0.219136 18 1 0 -5.106617 -2.971195 1.202358 19 6 0 -4.966841 -3.663581 -2.028126 20 1 0 -5.321686 -3.746033 -3.038207 21 6 0 -5.654033 -3.221176 -0.980524 22 1 0 -6.671843 -2.876877 -0.985418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089168 0.000000 3 H 1.088767 1.750793 0.000000 4 C 1.505420 2.163586 2.159822 0.000000 5 H 2.283574 2.683696 2.684019 1.073716 0.000000 6 C 2.318906 3.072265 3.063117 1.329212 2.150090 7 H 3.365082 4.067115 4.058050 2.148484 2.607432 8 C 1.505312 2.163374 2.160030 2.347540 3.386993 9 H 2.283846 2.683251 2.685425 3.387195 4.395858 10 C 2.318829 3.072048 3.063266 2.287334 3.333327 11 H 3.364996 4.066740 4.058351 3.306958 4.316532 12 C 4.551603 5.562006 3.972493 4.339026 4.560340 13 H 3.976685 4.975628 3.559582 3.480251 3.597664 14 H 5.287837 6.346129 4.839126 4.966997 5.255893 15 C 4.003999 4.971196 3.295228 4.296543 4.756181 16 H 3.589512 4.576048 3.070901 4.027822 4.704693 17 C 4.656951 5.469792 3.730376 5.147300 5.481616 18 H 4.901419 5.586113 3.932238 5.661781 6.065776 19 C 5.469883 6.362792 4.697377 5.327984 5.330328 20 H 6.240914 7.109492 5.519297 5.906854 5.750890 21 C 5.515967 6.312270 4.579126 5.722284 5.805198 22 H 6.321372 7.021853 5.322051 6.591835 6.591925 6 7 8 9 10 6 C 0.000000 7 H 1.074406 0.000000 8 C 2.287343 3.306940 0.000000 9 H 3.333292 4.316392 1.073796 0.000000 10 C 1.476086 2.264564 1.329168 2.149811 0.000000 11 H 2.264584 2.692209 2.148420 2.606887 1.074420 12 C 4.445873 4.758542 4.778882 5.321970 4.721252 13 H 3.619959 3.858662 4.359710 5.086000 4.176318 14 H 4.799660 4.942069 5.278053 5.797345 5.004356 15 C 4.472777 5.066285 4.052653 4.338704 4.327557 16 H 4.011428 4.678929 3.283981 3.458738 3.560019 17 C 5.560462 6.224528 4.911737 5.062693 5.425082 18 H 6.129137 6.901292 5.090932 5.031899 5.805976 19 C 5.688299 6.016997 5.950592 6.448485 6.064265 20 H 6.268347 6.458063 6.810101 7.389500 6.820425 21 C 6.220103 6.736112 6.005418 6.319903 6.385980 22 H 7.192751 7.727661 6.905812 7.170462 7.375901 11 12 13 14 15 11 H 0.000000 12 C 5.220296 0.000000 13 H 4.775270 1.088942 0.000000 14 H 5.299826 1.089414 1.748236 0.000000 15 C 4.831101 1.505312 2.158081 2.162384 0.000000 16 H 3.957440 2.280904 2.672411 2.682920 1.073205 17 C 6.002992 2.317504 3.065236 3.068623 1.328761 18 H 6.371563 3.363948 4.059692 4.063895 2.148173 19 C 6.653378 1.505269 2.166740 2.162495 2.348586 20 H 7.408819 2.284375 2.692497 2.684541 3.388298 21 C 7.013801 2.317498 3.069501 3.068250 2.287446 22 H 8.036675 3.363798 4.065437 4.063165 3.306988 16 17 18 19 20 16 H 0.000000 17 C 2.151768 0.000000 18 H 2.610867 1.074521 0.000000 19 C 3.386574 2.287359 3.306806 0.000000 20 H 4.395146 3.333280 4.316135 1.073768 0.000000 21 C 3.333839 1.476079 2.264316 1.328693 2.149416 22 H 4.317477 2.264566 2.691689 2.147830 2.606204 21 22 21 C 0.000000 22 H 1.074478 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.071536 0.747309 1.051692 2 1 0 -2.713374 1.212033 1.798928 3 1 0 -1.052635 1.066990 1.263966 4 6 0 -2.196852 -0.752883 1.055007 5 1 0 -1.980998 -1.367470 1.908563 6 6 0 -2.605894 -1.169373 -0.139156 7 1 0 -2.784083 -2.187429 -0.432682 8 6 0 -2.487704 1.105164 -0.349988 9 1 0 -2.527571 2.111596 -0.722203 10 6 0 -2.789066 -0.001021 -1.022464 11 1 0 -3.118544 -0.056463 -2.043615 12 6 0 1.812309 -0.965985 -0.590704 13 1 0 0.998677 -1.500844 -0.103136 14 1 0 1.971859 -1.448125 -1.554503 15 6 0 1.500264 0.498972 -0.740676 16 1 0 0.652414 0.872052 -1.282647 17 6 0 2.416374 1.216838 -0.099569 18 1 0 2.453507 2.288534 -0.031139 19 6 0 3.065271 -0.949577 0.243352 20 1 0 3.588452 -1.834449 0.553611 21 6 0 3.400788 0.306457 0.517637 22 1 0 4.248571 0.628161 1.094069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6420914 0.5612762 0.5363643 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.8930080283 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001499 0.000089 -0.000600 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606374837 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0006 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 -0.000107902 -0.000065650 -0.000038785 2 1 0.000037321 0.000012986 -0.000010047 3 1 -0.000010755 0.000033231 0.000015077 4 6 -0.000004978 -0.000095272 0.000003019 5 1 -0.000008590 -0.000015117 0.000000024 6 6 0.000007185 0.000092221 -0.000007813 7 1 0.000008316 -0.000009606 0.000002973 8 6 0.000233713 0.000090645 0.000103493 9 1 -0.000008758 0.000003975 -0.000001797 10 6 -0.000024040 0.000004081 0.000004050 11 1 0.000001772 -0.000010026 -0.000004339 12 6 0.000192974 0.000063219 -0.000105260 13 1 -0.000100594 -0.000047526 0.000029273 14 1 -0.000003649 -0.000013751 0.000025690 15 6 0.000357526 -0.000321643 -0.000177771 16 1 0.000022399 0.000004115 -0.000004667 17 6 -0.000487609 0.000213685 0.000172211 18 1 -0.000011885 -0.000007118 0.000005676 19 6 -0.000022845 0.000031803 0.000039518 20 1 -0.000003698 0.000006148 -0.000005315 21 6 -0.000059532 0.000033163 -0.000043433 22 1 -0.000006371 -0.000003562 -0.000001780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487609 RMS 0.000107735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475016 RMS 0.000069524 Search for a local minimum. Step number 55 out of a maximum of 132 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 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.43D-06 DEPred=-8.19D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 5.0454D+00 1.7744D-01 Trust test= 1.75D+00 RLast= 5.91D-02 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00016 0.00067 0.00598 0.00703 0.00726 Eigenvalues --- 0.01308 0.01332 0.01601 0.01801 0.01840 Eigenvalues --- 0.01921 0.02119 0.02211 0.02634 0.03260 Eigenvalues --- 0.03933 0.04956 0.05458 0.05943 0.06099 Eigenvalues --- 0.06373 0.08135 0.08706 0.09125 0.11661 Eigenvalues --- 0.15379 0.15861 0.15906 0.15990 0.16010 Eigenvalues --- 0.16036 0.16061 0.16368 0.18379 0.22016 Eigenvalues --- 0.22880 0.24873 0.28802 0.29398 0.30359 Eigenvalues --- 0.31188 0.31838 0.32320 0.33002 0.33304 Eigenvalues --- 0.34867 0.34956 0.34969 0.35071 0.35112 Eigenvalues --- 0.35155 0.35430 0.35640 0.36333 0.42178 Eigenvalues --- 0.46738 0.49320 0.50000 0.50000 0.50000 Eigenvalues --- 0.50045 0.51421 0.56059 0.62255 0.69534 Eigenvalues --- 2.18940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-6.21509638D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20773 -0.67947 -1.22241 0.34281 0.35133 Iteration 1 RMS(Cart)= 0.00989067 RMS(Int)= 0.00003635 Iteration 2 RMS(Cart)= 0.00006960 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.54859 -0.00001 -0.00325 -0.00067 -0.00394 -0.55253 Y4 -2.34685 0.00000 -0.00642 -0.00088 -0.00729 -2.35415 Z4 -2.30570 0.00000 0.00050 0.00032 0.00084 -2.30486 X8 -0.21004 0.00015 0.01026 0.00237 0.01265 -0.19739 Y8 -3.80442 0.00006 0.00511 0.00130 0.00640 -3.79802 Z8 1.87052 0.00005 0.00366 0.00076 0.00439 1.87491 X15 -6.80620 0.00033 -0.00115 -0.00101 -0.00217 -6.80836 Y15 -7.08340 -0.00022 0.00998 0.00011 0.01007 -7.07333 Z15 -0.22475 -0.00016 -0.00615 -0.00137 -0.00748 -0.23224 X17 -9.06234 -0.00048 -0.00586 -0.00069 -0.00655 -9.06889 Y17 -6.18521 0.00016 -0.00866 -0.00053 -0.00918 -6.19439 Z17 0.41411 0.00011 0.00200 0.00029 0.00225 0.41635 R1 2.05823 0.00002 -0.00009 0.00001 -0.00008 2.05814 R2 2.05747 0.00001 0.00011 0.00000 0.00011 2.05758 R3 2.84483 0.00001 0.00011 -0.00004 0.00008 2.84491 R4 2.84463 0.00002 -0.00005 0.00002 -0.00003 2.84459 R5 2.02903 -0.00001 -0.00002 0.00001 -0.00001 2.02902 R6 2.51185 -0.00005 -0.00003 0.00001 -0.00002 2.51183 R7 6.57672 -0.00002 -0.00519 -0.00135 -0.00653 6.57019 R8 2.03033 0.00001 0.00002 -0.00001 0.00001 2.03035 R9 2.78940 0.00002 -0.00011 0.00002 -0.00007 2.78933 R10 2.02918 0.00000 -0.00001 0.00000 -0.00001 2.02917 R11 2.51176 0.00000 0.00003 -0.00002 0.00002 2.51178 R12 2.03036 0.00001 -0.00001 0.00000 -0.00001 2.03035 R13 2.05780 -0.00014 0.00034 -0.00006 0.00028 2.05808 R14 2.05869 0.00001 -0.00010 0.00001 -0.00009 2.05861 R15 2.84463 -0.00003 0.00006 -0.00002 0.00003 2.84465 R16 2.84455 0.00013 -0.00012 0.00001 -0.00010 2.84444 R17 2.02806 0.00001 0.00001 0.00001 0.00002 2.02808 R18 2.03055 0.00001 0.00001 -0.00001 0.00001 2.03056 R19 2.78938 0.00002 -0.00013 0.00003 -0.00009 2.78929 R20 2.02913 0.00001 -0.00001 0.00000 -0.00001 2.02912 R21 2.51087 0.00008 0.00003 -0.00003 0.00002 2.51088 R22 2.03047 0.00000 0.00000 0.00000 0.00000 2.03047 A1 1.86757 0.00000 -0.00012 0.00002 -0.00011 1.86747 A2 1.95479 -0.00003 0.00075 -0.00009 0.00065 1.95545 A3 1.95463 -0.00002 0.00067 -0.00008 0.00059 1.95522 A4 1.94988 0.00002 -0.00079 0.00009 -0.00070 1.94918 A5 1.95031 0.00002 -0.00059 0.00010 -0.00050 1.94981 A6 1.78845 0.00001 0.00009 -0.00003 0.00007 1.78852 A7 2.15966 -0.00002 -0.00010 0.00000 -0.00010 2.15957 A8 1.91334 0.00001 -0.00015 0.00004 -0.00012 1.91322 A9 1.70823 0.00003 0.00758 0.00066 0.00823 1.71647 A10 2.21018 0.00001 0.00024 -0.00004 0.00022 2.21040 A11 1.52772 -0.00005 -0.00622 -0.00142 -0.00763 1.52010 A12 1.48695 0.00004 -0.00053 0.00104 0.00051 1.48746 A13 2.20605 0.00001 0.00002 0.00000 0.00002 2.20607 A14 1.90476 0.00000 0.00011 -0.00001 0.00009 1.90485 A15 2.17237 -0.00001 -0.00012 0.00001 -0.00011 2.17226 A16 2.16018 0.00001 0.00008 -0.00002 0.00007 2.16025 A17 1.91340 -0.00003 -0.00008 0.00004 -0.00005 1.91335 A18 2.20960 0.00002 0.00000 -0.00001 -0.00001 2.20959 A19 1.90481 0.00001 0.00003 -0.00003 0.00001 1.90482 A20 2.17238 -0.00001 -0.00003 0.00002 -0.00002 2.17237 A21 2.20598 0.00000 0.00001 0.00000 0.00001 2.20599 A22 1.86311 0.00002 0.00019 -0.00008 0.00010 1.86321 A23 1.94736 0.00001 -0.00055 0.00005 -0.00051 1.94685 A24 1.95973 -0.00004 -0.00047 0.00008 -0.00037 1.95936 A25 1.95295 -0.00004 0.00042 -0.00002 0.00040 1.95335 A26 1.95316 0.00002 0.00044 -0.00003 0.00041 1.95358 A27 1.78968 0.00003 -0.00005 0.00001 -0.00005 1.78964 A28 2.38837 -0.00002 -0.00290 0.00010 -0.00282 2.38555 A29 2.15603 0.00003 -0.00013 0.00002 -0.00012 2.15591 A30 1.91217 -0.00008 0.00003 0.00001 0.00007 1.91223 A31 2.21495 0.00006 0.00009 -0.00003 0.00005 2.21500 A32 2.20605 0.00006 -0.00002 0.00000 -0.00002 2.20604 A33 1.90534 -0.00011 0.00004 0.00001 0.00003 1.90537 A34 2.17179 0.00005 -0.00002 0.00000 -0.00001 2.17177 A35 2.16119 -0.00007 0.00011 0.00000 0.00011 2.16130 A36 1.91227 0.00016 -0.00002 -0.00002 -0.00005 1.91222 A37 2.20972 -0.00008 -0.00009 0.00003 -0.00006 2.20967 A38 1.90531 0.00002 0.00000 0.00000 0.00000 1.90531 A39 2.17228 0.00000 0.00008 -0.00001 0.00006 2.17235 A40 2.20560 -0.00001 -0.00008 0.00001 -0.00007 2.20553 D1 -1.03929 -0.00001 0.00144 -0.00013 0.00131 -1.03799 D2 2.10264 -0.00003 0.00182 -0.00021 0.00161 2.10425 D3 -2.65020 0.00003 0.00389 0.00114 0.00504 -2.64517 D4 1.05564 -0.00002 0.00124 -0.00010 0.00114 1.05678 D5 -2.08561 -0.00003 0.00163 -0.00018 0.00144 -2.08417 D6 -0.55527 0.00002 0.00370 0.00117 0.00487 -0.55040 D7 -3.13717 0.00002 0.00022 0.00003 0.00025 -3.13692 D8 0.00476 0.00001 0.00060 -0.00004 0.00056 0.00532 D9 1.53511 0.00006 0.00267 0.00131 0.00398 1.53908 D10 1.03708 0.00002 -0.00150 0.00019 -0.00131 1.03577 D11 -2.10250 0.00002 -0.00179 0.00019 -0.00160 -2.10410 D12 -1.05804 0.00002 -0.00140 0.00016 -0.00124 -1.05927 D13 2.08557 0.00002 -0.00168 0.00016 -0.00152 2.08404 D14 3.13507 -0.00001 -0.00023 0.00002 -0.00021 3.13486 D15 -0.00451 -0.00002 -0.00052 0.00003 -0.00050 -0.00501 D16 -3.14102 0.00001 -0.00035 0.00002 -0.00033 -3.14135 D17 -0.00338 0.00001 -0.00047 0.00004 -0.00042 -0.00381 D18 0.00093 0.00000 0.00004 -0.00006 -0.00001 0.00091 D19 3.13856 -0.00001 -0.00007 -0.00003 -0.00010 3.13846 D20 1.45511 -0.00003 -0.00822 -0.00104 -0.00926 1.44585 D21 -1.69044 -0.00004 -0.00834 -0.00102 -0.00935 -1.69979 D22 -0.27223 -0.00005 -0.02091 -0.00107 -0.02204 -0.29427 D23 -2.43171 -0.00003 -0.02027 -0.00090 -0.02119 -2.45290 D24 1.63345 -0.00004 -0.02144 -0.00094 -0.02242 1.61103 D25 0.00040 -0.00002 0.00012 -0.00003 0.00009 0.00050 D26 -3.13728 0.00000 0.00005 0.00003 0.00008 -3.13720 D27 3.13813 -0.00002 0.00001 -0.00001 0.00001 3.13814 D28 0.00045 0.00000 -0.00006 0.00006 0.00000 0.00044 D29 0.00276 0.00002 0.00028 0.00000 0.00028 0.00304 D30 3.14035 0.00000 0.00035 -0.00007 0.00029 3.14064 D31 -3.13675 0.00002 -0.00002 0.00000 -0.00002 -3.13677 D32 0.00084 0.00000 0.00005 -0.00006 -0.00001 0.00083 D33 -2.07039 -0.00005 0.02059 0.00024 0.02083 -2.04956 D34 0.06822 -0.00008 0.02091 0.00020 0.02108 0.08930 D35 2.06630 -0.00006 0.02021 0.00029 0.02048 2.08678 D36 -1.03379 -0.00002 -0.00113 0.00015 -0.00096 -1.03476 D37 2.09864 -0.00003 -0.00146 0.00024 -0.00120 2.09744 D38 1.05243 -0.00001 -0.00098 0.00007 -0.00091 1.05151 D39 -2.09832 -0.00002 -0.00131 0.00015 -0.00115 -2.09947 D40 -3.13479 0.00001 -0.00027 0.00002 -0.00026 -3.13505 D41 -0.00235 -0.00001 -0.00061 0.00011 -0.00049 -0.00284 D42 1.05193 0.00000 0.00129 -0.00017 0.00112 1.05305 D43 -2.09126 0.00000 0.00146 -0.00017 0.00129 -2.08997 D44 -1.04301 -0.00002 0.00106 -0.00010 0.00096 -1.04206 D45 2.09698 -0.00002 0.00123 -0.00010 0.00113 2.09811 D46 -3.13884 0.00001 0.00038 -0.00007 0.00031 -3.13853 D47 0.00116 0.00001 0.00054 -0.00007 0.00048 0.00164 D48 -3.14089 0.00000 0.00046 -0.00003 0.00043 -3.14047 D49 0.00263 0.00000 0.00046 -0.00011 0.00034 0.00297 D50 -0.00885 -0.00002 0.00012 0.00006 0.00018 -0.00867 D51 3.13468 -0.00002 0.00011 -0.00002 0.00009 3.13477 D52 -0.00189 0.00000 -0.00010 0.00007 -0.00003 -0.00192 D53 3.13948 0.00000 -0.00010 0.00007 -0.00003 3.13944 D54 3.14158 0.00001 -0.00010 -0.00001 -0.00011 3.14147 D55 -0.00023 0.00000 -0.00011 -0.00001 -0.00012 -0.00035 D56 0.00030 -0.00001 -0.00031 0.00000 -0.00030 0.00000 D57 -3.14106 0.00000 -0.00030 0.00001 -0.00029 -3.14136 D58 3.14024 -0.00001 -0.00013 0.00001 -0.00013 3.14012 D59 -0.00112 0.00000 -0.00013 0.00001 -0.00012 -0.00124 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.036563 0.001800 NO RMS Displacement 0.009895 0.001200 NO Predicted change in Energy=-9.533243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761700 -0.929629 0.175392 2 1 0 -0.456051 0.066122 0.493589 3 1 0 -1.846992 -0.969575 0.253405 4 6 0 -0.292387 -1.245761 -1.219680 5 1 0 -0.564052 -0.670790 -2.084818 6 6 0 0.487657 -2.321726 -1.195074 7 1 0 0.967273 -2.780942 -2.039736 8 6 0 -0.104454 -2.009827 0.992161 9 1 0 -0.210223 -2.100989 2.056834 10 6 0 0.606128 -2.801893 0.195654 11 1 0 1.183617 -3.656407 0.496787 12 6 0 -3.582390 -4.041592 -1.598176 13 1 0 -2.821634 -3.457374 -2.113981 14 1 0 -3.362542 -5.089672 -1.797970 15 6 0 -3.602830 -3.743045 -0.122894 16 1 0 -2.757717 -3.886995 0.522746 17 6 0 -4.799051 -3.277928 0.220325 18 1 0 -5.108559 -2.979362 1.205041 19 6 0 -4.976152 -3.667948 -2.026535 20 1 0 -5.334482 -3.752553 -3.035204 21 6 0 -5.662720 -3.232106 -0.975768 22 1 0 -6.683352 -2.896225 -0.976312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089123 0.000000 3 H 1.088825 1.750735 0.000000 4 C 1.505464 2.164050 2.159411 0.000000 5 H 2.283553 2.683819 2.683747 1.073712 0.000000 6 C 2.318838 3.073107 3.062188 1.329201 2.150192 7 H 3.365041 4.068090 4.057047 2.148491 2.607629 8 C 1.505295 2.163737 2.159704 2.347628 3.387041 9 H 2.283865 2.683382 2.685417 3.387287 4.395902 10 C 2.318779 3.072864 3.062437 2.287367 3.333388 11 H 3.364948 4.067645 4.057449 3.306972 4.316589 12 C 4.559183 5.569811 3.984626 4.334058 4.550768 13 H 3.984226 4.981007 3.569816 3.476795 3.586444 14 H 5.288147 6.346742 4.845640 4.953375 5.238353 15 C 4.009527 4.979159 3.304043 4.289336 4.745742 16 H 3.584795 4.574457 3.068111 4.011237 4.685673 17 C 4.670838 5.488078 3.747565 5.149111 5.481430 18 H 4.914953 5.605976 3.947490 5.663936 6.066731 19 C 5.487120 6.381663 4.719215 5.334385 5.334133 20 H 6.259965 7.129779 5.542788 5.916321 5.758255 21 C 5.535934 6.336144 4.603227 5.731103 5.812637 22 H 6.345067 7.050914 5.349258 6.605126 6.605087 6 7 8 9 10 6 C 0.000000 7 H 1.074413 0.000000 8 C 2.287329 3.306904 0.000000 9 H 3.333267 4.316332 1.073791 0.000000 10 C 1.476049 2.264472 1.329179 2.149811 0.000000 11 H 2.264537 2.692062 2.148429 2.606887 1.074416 12 C 4.436859 4.741692 4.788941 5.338216 4.722114 13 H 3.617388 3.849531 4.373394 5.104405 4.184928 14 H 4.780067 4.912838 5.280664 5.807655 4.995879 15 C 4.461144 5.048343 4.060299 4.354003 4.324646 16 H 3.991670 4.654591 3.283887 3.468857 3.549632 17 C 5.555804 6.213322 4.923724 5.080875 5.426157 18 H 6.124596 6.890841 5.101606 5.048840 5.805859 19 C 5.688308 6.009264 5.966182 6.468643 6.070422 20 H 6.271415 6.453456 6.827148 7.410435 6.828839 21 C 6.221256 6.729962 6.021714 6.340807 6.391852 22 H 7.197310 7.725038 6.924051 7.192619 7.383692 11 12 13 14 15 11 H 0.000000 12 C 5.220351 0.000000 13 H 4.785161 1.089089 0.000000 14 H 5.290342 1.089368 1.748382 0.000000 15 C 4.827172 1.505326 2.157847 2.162643 0.000000 16 H 3.948159 2.280855 2.672263 2.682903 1.073214 17 C 6.001000 2.317411 3.064533 3.069119 1.328562 18 H 6.368006 3.363860 4.058871 4.064488 2.147986 19 C 6.656579 1.505215 2.166549 2.162701 2.348511 20 H 7.414164 2.284386 2.692617 2.684620 3.388253 21 C 7.015753 2.317419 3.068883 3.068776 2.287269 22 H 8.039720 3.363709 4.064731 4.063755 3.306817 16 17 18 19 20 16 H 0.000000 17 C 2.151620 0.000000 18 H 2.610706 1.074525 0.000000 19 C 3.386484 2.287326 3.306776 0.000000 20 H 4.395088 3.333230 4.316080 1.073765 0.000000 21 C 3.333687 1.476029 2.264267 1.328701 2.149391 22 H 4.317338 2.264558 2.691688 2.147803 2.606105 21 22 21 C 0.000000 22 H 1.074478 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.083256 0.747671 1.052460 2 1 0 -2.729913 1.206549 1.799088 3 1 0 -1.067171 1.074843 1.267096 4 6 0 -2.196032 -0.753563 1.053407 5 1 0 -1.977518 -1.367393 1.906824 6 6 0 -2.597719 -1.171710 -0.142660 7 1 0 -2.766202 -2.190810 -0.438318 8 6 0 -2.498633 1.104063 -0.349810 9 1 0 -2.546097 2.110647 -0.720705 10 6 0 -2.788347 -0.003715 -1.024799 11 1 0 -3.114231 -0.060519 -2.047023 12 6 0 1.812846 -0.967711 -0.579718 13 1 0 1.004156 -1.500777 -0.081746 14 1 0 1.964061 -1.454778 -1.542330 15 6 0 1.497465 0.496098 -0.734002 16 1 0 0.644478 0.865309 -1.270552 17 6 0 2.417625 1.218225 -0.103990 18 1 0 2.453507 2.290281 -0.040652 19 6 0 3.072976 -0.945524 0.243236 20 1 0 3.600335 -1.828080 0.553007 21 6 0 3.408705 0.312298 0.508970 22 1 0 4.260815 0.637938 1.076747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6468366 0.5602377 0.5351412 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.7995211041 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000878 0.000030 -0.000675 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606376971 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0006 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 -0.000195516 -0.000102351 -0.000069998 2 1 0.000069654 0.000012260 -0.000016640 3 1 -0.000007891 0.000057548 0.000024872 4 6 -0.000005579 -0.000072266 0.000070262 5 1 -0.000003790 -0.000027887 -0.000009824 6 6 0.000049890 0.000092400 -0.000054960 7 1 0.000003823 -0.000003742 0.000002279 8 6 0.000243834 0.000080920 0.000098779 9 1 -0.000013734 0.000006098 -0.000001061 10 6 -0.000028235 0.000005341 0.000019651 11 1 0.000003630 -0.000010907 -0.000002624 12 6 0.000262379 0.000157958 -0.000131388 13 1 -0.000152115 -0.000132517 0.000060837 14 1 -0.000003868 -0.000028879 0.000027998 15 6 0.000604222 -0.000396351 -0.000232771 16 1 0.000025647 0.000009026 -0.000001504 17 6 -0.000678205 0.000285077 0.000262791 18 1 -0.000015567 -0.000011138 0.000004068 19 6 -0.000062165 0.000043187 0.000043840 20 1 0.000002676 0.000010625 -0.000011269 21 6 -0.000090521 0.000030435 -0.000086943 22 1 -0.000008568 -0.000004836 0.000003605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678205 RMS 0.000152501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664106 RMS 0.000097344 Search for a local minimum. Step number 56 out of a maximum of 132 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 47 48 49 50 51 52 53 54 55 56 DE= -2.13D-06 DEPred=-9.53D-07 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 5.0454D+00 1.8405D-01 Trust test= 2.24D+00 RLast= 6.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00013 0.00066 0.00495 0.00655 0.00759 Eigenvalues --- 0.01303 0.01321 0.01566 0.01751 0.01836 Eigenvalues --- 0.01897 0.02105 0.02205 0.02512 0.03256 Eigenvalues --- 0.03883 0.04948 0.05472 0.06043 0.06098 Eigenvalues --- 0.06316 0.08139 0.08683 0.09125 0.11603 Eigenvalues --- 0.15298 0.15822 0.15896 0.15983 0.16012 Eigenvalues --- 0.16035 0.16046 0.16305 0.18307 0.21975 Eigenvalues --- 0.22781 0.24862 0.28949 0.29361 0.30368 Eigenvalues --- 0.31193 0.31847 0.32337 0.32908 0.33251 Eigenvalues --- 0.34871 0.34957 0.34968 0.35060 0.35112 Eigenvalues --- 0.35150 0.35407 0.35650 0.36359 0.42204 Eigenvalues --- 0.47141 0.49314 0.50000 0.50000 0.50000 Eigenvalues --- 0.50055 0.51606 0.56006 0.63094 0.68973 Eigenvalues --- 2.28019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.05538782D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.95891 -0.97058 -4.10392 4.06273 -0.94714 Iteration 1 RMS(Cart)= 0.01558536 RMS(Int)= 0.00008556 Iteration 2 RMS(Cart)= 0.00017268 RMS(Int)= 0.00001898 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.55253 -0.00001 -0.00638 -0.00248 -0.00889 -0.56143 Y4 -2.35415 -0.00001 -0.01082 -0.00301 -0.01384 -2.36799 Z4 -2.30486 0.00000 0.00171 0.00044 0.00221 -2.30265 X8 -0.19739 0.00014 0.02070 0.00341 0.02413 -0.17326 Y8 -3.79802 0.00005 0.01073 0.00190 0.01263 -3.78540 Z8 1.87491 0.00003 0.00714 0.00160 0.00869 1.88360 X15 -6.80836 0.00054 -0.00490 0.00027 -0.00462 -6.81298 Y15 -7.07333 -0.00027 0.01218 0.00330 0.01548 -7.05785 Z15 -0.23224 -0.00020 -0.01217 -0.00275 -0.01487 -0.24710 X17 -9.06889 -0.00066 -0.00943 -0.00120 -0.01062 -9.07951 Y17 -6.19439 0.00022 -0.01209 -0.00219 -0.01427 -6.20865 Z17 0.41635 0.00016 0.00332 0.00071 0.00397 0.42032 R1 2.05814 0.00003 -0.00008 -0.00001 -0.00010 2.05805 R2 2.05758 0.00001 0.00015 -0.00001 0.00014 2.05772 R3 2.84491 -0.00001 0.00010 -0.00001 0.00013 2.84505 R4 2.84459 0.00003 0.00001 0.00002 0.00003 2.84463 R5 2.02902 -0.00001 -0.00001 0.00000 -0.00001 2.02901 R6 2.51183 -0.00004 -0.00006 0.00004 -0.00001 2.51181 R7 6.57019 -0.00001 -0.01155 -0.00539 -0.01693 6.55326 R8 2.03035 0.00000 0.00003 -0.00001 0.00001 2.03036 R9 2.78933 0.00004 -0.00003 -0.00004 -0.00004 2.78929 R10 2.02917 0.00000 -0.00001 0.00000 -0.00002 2.02915 R11 2.51178 0.00001 0.00002 0.00001 0.00004 2.51183 R12 2.03035 0.00001 0.00000 0.00000 -0.00001 2.03035 R13 2.05808 -0.00023 0.00050 -0.00032 0.00019 2.05827 R14 2.05861 0.00002 -0.00010 0.00000 -0.00009 2.05852 R15 2.84465 -0.00005 0.00005 -0.00002 0.00001 2.84466 R16 2.84444 0.00020 -0.00005 -0.00003 -0.00008 2.84437 R17 2.02808 0.00002 0.00003 0.00003 0.00006 2.02814 R18 2.03056 0.00001 0.00001 -0.00001 0.00000 2.03056 R19 2.78929 0.00005 -0.00009 -0.00002 -0.00009 2.78920 R20 2.02912 0.00001 -0.00001 0.00001 0.00000 2.02912 R21 2.51088 0.00010 0.00003 -0.00003 0.00003 2.51091 R22 2.03047 0.00001 0.00001 -0.00001 0.00000 2.03047 A1 1.86747 0.00000 -0.00012 -0.00002 -0.00014 1.86733 A2 1.95545 -0.00004 0.00075 -0.00006 0.00068 1.95612 A3 1.95522 -0.00003 0.00071 -0.00005 0.00065 1.95587 A4 1.94918 0.00003 -0.00084 0.00007 -0.00078 1.94840 A5 1.94981 0.00003 -0.00061 0.00009 -0.00052 1.94928 A6 1.78852 0.00000 0.00011 -0.00003 0.00012 1.78864 A7 2.15957 -0.00002 -0.00013 -0.00002 -0.00015 2.15942 A8 1.91322 0.00003 -0.00015 0.00001 -0.00017 1.91305 A9 1.71647 0.00001 0.01175 0.00135 0.01310 1.72956 A10 2.21040 -0.00001 0.00028 0.00001 0.00032 2.21071 A11 1.52010 -0.00005 -0.01242 -0.00340 -0.01582 1.50428 A12 1.48746 0.00006 0.00263 0.00261 0.00523 1.49268 A13 2.20607 0.00002 0.00006 0.00000 0.00006 2.20613 A14 1.90485 -0.00002 0.00012 0.00000 0.00012 1.90497 A15 2.17226 0.00000 -0.00018 0.00000 -0.00018 2.17208 A16 2.16025 0.00000 0.00007 0.00000 0.00008 2.16033 A17 1.91335 -0.00003 -0.00010 0.00002 -0.00011 1.91324 A18 2.20959 0.00003 0.00002 -0.00002 0.00002 2.20961 A19 1.90482 0.00001 0.00002 0.00000 0.00003 1.90486 A20 2.17237 -0.00001 -0.00003 -0.00001 -0.00005 2.17232 A21 2.20599 0.00000 0.00001 0.00001 0.00001 2.20600 A22 1.86321 0.00002 0.00003 0.00017 0.00018 1.86339 A23 1.94685 0.00001 -0.00045 -0.00024 -0.00069 1.94616 A24 1.95936 -0.00004 -0.00053 0.00012 -0.00038 1.95898 A25 1.95335 -0.00006 0.00048 -0.00009 0.00038 1.95373 A26 1.95358 0.00001 0.00059 -0.00010 0.00049 1.95407 A27 1.78964 0.00005 -0.00012 0.00013 0.00000 1.78964 A28 2.38555 -0.00003 -0.00352 -0.00048 -0.00399 2.38156 A29 2.15591 0.00005 -0.00015 0.00008 -0.00008 2.15583 A30 1.91223 -0.00013 0.00013 -0.00017 -0.00002 1.91222 A31 2.21500 0.00008 0.00002 0.00009 0.00009 2.21509 A32 2.20604 0.00009 0.00000 -0.00002 0.00000 2.20604 A33 1.90537 -0.00016 -0.00003 0.00004 -0.00002 1.90535 A34 2.17177 0.00007 0.00003 -0.00003 0.00002 2.17179 A35 2.16130 -0.00011 0.00009 0.00001 0.00010 2.16140 A36 1.91222 0.00021 0.00002 -0.00001 0.00001 1.91223 A37 2.20967 -0.00011 -0.00012 0.00000 -0.00011 2.20955 A38 1.90531 0.00002 0.00000 0.00001 0.00002 1.90533 A39 2.17235 -0.00001 0.00008 0.00000 0.00007 2.17242 A40 2.20553 -0.00001 -0.00008 -0.00001 -0.00009 2.20544 D1 -1.03799 -0.00002 0.00164 -0.00012 0.00153 -1.03646 D2 2.10425 -0.00004 0.00193 -0.00016 0.00178 2.10603 D3 -2.64517 0.00003 0.00884 0.00311 0.01196 -2.63321 D4 1.05678 -0.00003 0.00142 -0.00014 0.00128 1.05805 D5 -2.08417 -0.00004 0.00171 -0.00018 0.00153 -2.08264 D6 -0.55040 0.00002 0.00862 0.00308 0.01170 -0.53870 D7 -3.13692 0.00003 0.00037 -0.00001 0.00035 -3.13657 D8 0.00532 0.00001 0.00065 -0.00005 0.00060 0.00592 D9 1.53908 0.00008 0.00757 0.00321 0.01078 1.54987 D10 1.03577 0.00004 -0.00141 0.00006 -0.00135 1.03442 D11 -2.10410 0.00003 -0.00184 0.00002 -0.00182 -2.10592 D12 -1.05927 0.00003 -0.00132 0.00006 -0.00126 -1.06053 D13 2.08404 0.00003 -0.00175 0.00002 -0.00173 2.08231 D14 3.13486 -0.00002 -0.00010 -0.00006 -0.00016 3.13470 D15 -0.00501 -0.00003 -0.00054 -0.00009 -0.00063 -0.00564 D16 -3.14135 0.00001 -0.00045 0.00005 -0.00041 3.14143 D17 -0.00381 0.00001 -0.00054 0.00016 -0.00037 -0.00418 D18 0.00091 -0.00001 -0.00015 0.00001 -0.00015 0.00077 D19 3.13846 -0.00001 -0.00024 0.00012 -0.00011 3.13834 D20 1.44585 -0.00002 -0.01386 -0.00230 -0.01615 1.42970 D21 -1.69979 -0.00002 -0.01395 -0.00218 -0.01612 -1.71590 D22 -0.29427 -0.00006 -0.02973 -0.00576 -0.03561 -0.32987 D23 -2.45290 -0.00004 -0.02824 -0.00531 -0.03357 -2.48647 D24 1.61103 -0.00002 -0.03002 -0.00547 -0.03550 1.57553 D25 0.00050 -0.00002 0.00019 -0.00023 -0.00004 0.00045 D26 -3.13720 0.00000 0.00005 -0.00006 -0.00001 -3.13721 D27 3.13814 -0.00003 0.00010 -0.00012 -0.00001 3.13813 D28 0.00044 0.00000 -0.00004 0.00006 0.00002 0.00046 D29 0.00304 0.00003 0.00025 0.00019 0.00044 0.00348 D30 3.14064 0.00000 0.00039 0.00002 0.00041 3.14105 D31 -3.13677 0.00003 -0.00020 0.00016 -0.00004 -3.13681 D32 0.00083 0.00000 -0.00006 -0.00002 -0.00007 0.00076 D33 -2.04956 -0.00006 0.02610 0.00477 0.03085 -2.01871 D34 0.08930 -0.00011 0.02643 0.00463 0.03102 0.12032 D35 2.08678 -0.00007 0.02567 0.00472 0.03035 2.11713 D36 -1.03476 -0.00001 -0.00131 0.00035 -0.00094 -1.03570 D37 2.09744 -0.00002 -0.00166 0.00037 -0.00127 2.09618 D38 1.05151 -0.00001 -0.00126 0.00033 -0.00093 1.05058 D39 -2.09947 -0.00002 -0.00161 0.00035 -0.00125 -2.10072 D40 -3.13505 0.00001 -0.00040 0.00025 -0.00016 -3.13520 D41 -0.00284 0.00000 -0.00075 0.00027 -0.00048 -0.00332 D42 1.05305 -0.00001 0.00131 -0.00001 0.00129 1.05435 D43 -2.08997 -0.00001 0.00140 0.00010 0.00150 -2.08847 D44 -1.04206 -0.00002 0.00122 -0.00023 0.00098 -1.04108 D45 2.09811 -0.00002 0.00131 -0.00012 0.00118 2.09929 D46 -3.13853 0.00001 0.00044 -0.00016 0.00029 -3.13824 D47 0.00164 0.00001 0.00053 -0.00005 0.00049 0.00212 D48 -3.14047 0.00000 0.00050 -0.00001 0.00048 -3.13999 D49 0.00297 0.00000 0.00069 -0.00038 0.00031 0.00328 D50 -0.00867 -0.00002 0.00013 0.00001 0.00015 -0.00852 D51 3.13477 -0.00001 0.00033 -0.00036 -0.00003 3.13474 D52 -0.00192 0.00000 -0.00034 0.00035 0.00002 -0.00190 D53 3.13944 0.00000 -0.00017 0.00017 0.00000 3.13945 D54 3.14147 0.00001 -0.00015 0.00000 -0.00015 3.14132 D55 -0.00035 0.00000 0.00002 -0.00019 -0.00017 -0.00051 D56 0.00000 -0.00001 -0.00016 -0.00017 -0.00033 -0.00033 D57 -3.14136 0.00000 -0.00034 0.00002 -0.00032 3.14151 D58 3.14012 -0.00001 -0.00006 -0.00005 -0.00012 3.13999 D59 -0.00124 0.00000 -0.00024 0.00013 -0.00011 -0.00135 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.054062 0.001800 NO RMS Displacement 0.015598 0.001200 NO Predicted change in Energy=-6.788823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751107 -0.925037 0.178949 2 1 0 -0.438462 0.071493 0.487588 3 1 0 -1.835865 -0.959776 0.267205 4 6 0 -0.297094 -1.253085 -1.218510 5 1 0 -0.573990 -0.682239 -2.084715 6 6 0 0.476830 -2.333456 -1.194059 7 1 0 0.945412 -2.801395 -2.040133 8 6 0 -0.091686 -2.003146 0.996758 9 1 0 -0.187435 -2.086450 2.063013 10 6 0 0.606275 -2.804826 0.198676 11 1 0 1.181720 -3.660682 0.499901 12 6 0 -3.590827 -4.025729 -1.607648 13 1 0 -2.840869 -3.428766 -2.124884 14 1 0 -3.358860 -5.069747 -1.814616 15 6 0 -3.605274 -3.734852 -0.130761 16 1 0 -2.754255 -3.871904 0.508645 17 6 0 -4.804669 -3.285477 0.222425 18 1 0 -5.111204 -2.995106 1.210516 19 6 0 -4.991744 -3.666945 -2.025085 20 1 0 -5.355758 -3.751050 -3.031758 21 6 0 -5.676533 -3.244183 -0.967812 22 1 0 -6.701029 -2.920369 -0.960250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 H 1.088897 1.750663 0.000000 4 C 1.505535 2.164548 2.158981 0.000000 5 H 2.283527 2.683882 2.683446 1.073707 0.000000 6 C 2.318754 3.074000 3.061184 1.329194 2.150350 7 H 3.364999 4.069149 4.055968 2.148522 2.607948 8 C 1.505312 2.164171 2.159405 2.347806 3.387164 9 H 2.283922 2.683598 2.685450 3.387464 4.396007 10 C 2.318723 3.073786 3.061528 2.287442 3.333507 11 H 3.364904 4.068694 4.056459 3.307015 4.316697 12 C 4.568394 5.578051 3.999379 4.322922 4.528556 13 H 3.992920 4.984816 3.581624 3.467837 3.561428 14 H 5.287087 6.345173 4.852355 4.929164 5.203718 15 C 4.017119 4.989922 3.315152 4.276263 4.724941 16 H 3.578453 4.573153 3.063042 3.984836 4.653282 17 C 4.690941 5.513921 3.771563 5.150256 5.477078 18 H 4.935561 5.635705 3.969918 5.666609 6.065823 19 C 5.509885 6.404828 4.747939 5.340133 5.331845 20 H 6.284727 7.153840 5.573510 5.926026 5.760191 21 C 5.563571 6.367832 4.636217 5.741575 5.817815 22 H 6.378142 7.089938 5.387057 6.622456 6.619234 6 7 8 9 10 6 C 0.000000 7 H 1.074420 0.000000 8 C 2.287354 3.306884 0.000000 9 H 3.333283 4.316283 1.073782 0.000000 10 C 1.476027 2.264353 1.329201 2.149835 0.000000 11 H 2.264486 2.691838 2.148454 2.606935 1.074413 12 C 4.425005 4.718421 4.808093 5.368206 4.729596 13 H 3.615697 3.838842 4.397163 5.136244 4.203693 14 H 4.752357 4.870630 5.289829 5.830437 4.990542 15 C 4.445007 5.022529 4.076200 4.383092 4.325578 16 H 3.963071 4.618419 3.289344 3.491772 3.539477 17 C 5.550405 6.198140 4.945318 5.113148 5.432302 18 H 6.119304 6.876543 5.121058 5.078967 5.809440 19 C 5.689824 5.999936 5.992523 6.503222 6.084915 20 H 6.277403 6.449024 6.855258 7.445747 6.846670 21 C 6.224507 6.722804 6.048985 6.376240 6.405264 22 H 7.205608 7.723235 6.953747 7.229277 7.399537 11 12 13 14 15 11 H 0.000000 12 C 5.229935 0.000000 13 H 4.808794 1.089189 0.000000 14 H 5.287657 1.089320 1.748542 0.000000 15 C 4.828928 1.505329 2.157436 2.162876 0.000000 16 H 3.941648 2.280836 2.671955 2.682893 1.073246 17 C 6.004550 2.317445 3.063804 3.069774 1.328617 18 H 6.367798 3.363893 4.058001 4.065251 2.148039 19 C 6.669877 1.505174 2.166322 2.162975 2.348484 20 H 7.430976 2.284408 2.692759 2.684772 3.388251 21 C 7.025901 2.317407 3.068203 3.069424 2.287252 22 H 8.050952 3.363674 4.063947 4.064462 3.306831 16 17 18 19 20 16 H 0.000000 17 C 2.151747 0.000000 18 H 2.610863 1.074525 0.000000 19 C 3.386466 2.287316 3.306774 0.000000 20 H 4.395097 3.333191 4.316033 1.073764 0.000000 21 C 3.333717 1.475979 2.264232 1.328717 2.149345 22 H 4.317418 2.264554 2.691719 2.147767 2.605941 21 22 21 C 0.000000 22 H 1.074479 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.098185 0.744477 1.055699 2 1 0 -2.749725 1.191021 1.805481 3 1 0 -1.085979 1.082920 1.271550 4 6 0 -2.191227 -0.758159 1.047826 5 1 0 -1.964980 -1.373909 1.897833 6 6 0 -2.586604 -1.174354 -0.151012 7 1 0 -2.741216 -2.193789 -0.453049 8 6 0 -2.518113 1.103774 -0.344490 9 1 0 -2.578906 2.111816 -0.709405 10 6 0 -2.792462 -0.003790 -1.026260 11 1 0 -3.116988 -0.058910 -2.049005 12 6 0 1.814319 -0.969760 -0.564154 13 1 0 1.013008 -1.500131 -0.051378 14 1 0 1.953597 -1.463842 -1.524936 15 6 0 1.493983 0.492297 -0.724745 16 1 0 0.633509 0.855945 -1.253141 17 6 0 2.420310 1.220684 -0.111072 18 1 0 2.454495 2.293215 -0.055281 19 6 0 3.084726 -0.939259 0.242498 20 1 0 3.618010 -1.818486 0.551589 21 6 0 3.420901 0.321068 0.495579 22 1 0 4.279288 0.652282 1.050532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6551922 0.5584382 0.5330351 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.6269484078 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000211 -0.000190 -0.001043 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606381260 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0006 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 -0.000283754 -0.000142887 -0.000099057 2 1 0.000103645 0.000011781 -0.000022037 3 1 -0.000000918 0.000084960 0.000034452 4 6 0.000006324 -0.000045782 0.000174782 5 1 0.000005159 -0.000044904 -0.000023073 6 6 0.000082000 0.000080842 -0.000103040 7 1 0.000000142 0.000006987 -0.000001305 8 6 0.000227973 0.000065363 0.000055338 9 1 -0.000018924 0.000007414 0.000000059 10 6 -0.000028461 0.000018881 0.000034530 11 1 0.000005711 -0.000008870 0.000000079 12 6 0.000297430 0.000258115 -0.000124825 13 1 -0.000180832 -0.000219993 0.000064114 14 1 -0.000004167 -0.000040673 0.000021691 15 6 0.000566529 -0.000347132 -0.000205729 16 1 0.000017397 0.000011918 0.000003599 17 6 -0.000583888 0.000246333 0.000268265 18 1 -0.000014872 -0.000015742 0.000002796 19 6 -0.000099076 0.000050479 0.000043659 20 1 0.000011336 0.000013291 -0.000017606 21 6 -0.000098640 0.000015699 -0.000117755 22 1 -0.000010113 -0.000006079 0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583888 RMS 0.000151116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591801 RMS 0.000090909 Search for a local minimum. Step number 57 out of a maximum of 132 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 47 48 49 50 51 52 53 54 55 56 57 DE= -4.29D-06 DEPred=-6.79D-07 R= 6.32D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D+00 3.0152D-01 Trust test= 6.32D+00 RLast= 1.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00018 0.00064 0.00290 0.00608 0.00755 Eigenvalues --- 0.01295 0.01317 0.01601 0.01731 0.01835 Eigenvalues --- 0.01889 0.02106 0.02218 0.02530 0.03244 Eigenvalues --- 0.03864 0.04933 0.05482 0.06083 0.06166 Eigenvalues --- 0.06343 0.08143 0.08717 0.09128 0.11672 Eigenvalues --- 0.15178 0.15790 0.15912 0.15981 0.16015 Eigenvalues --- 0.16032 0.16040 0.16267 0.18340 0.22016 Eigenvalues --- 0.22696 0.24839 0.29040 0.29352 0.30398 Eigenvalues --- 0.31192 0.31835 0.32341 0.32819 0.33211 Eigenvalues --- 0.34871 0.34958 0.34968 0.35050 0.35113 Eigenvalues --- 0.35146 0.35389 0.35652 0.36348 0.42130 Eigenvalues --- 0.47484 0.49325 0.50000 0.50000 0.50000 Eigenvalues --- 0.50057 0.51686 0.55977 0.62184 0.68147 Eigenvalues --- 1.86583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.14764511D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60220 0.26311 -5.25254 3.27283 0.11439 Iteration 1 RMS(Cart)= 0.01977308 RMS(Int)= 0.00014413 Iteration 2 RMS(Cart)= 0.00015993 RMS(Int)= 0.00010727 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.56143 -0.00001 -0.01244 0.00067 -0.01194 -0.57337 Y4 -2.36799 -0.00002 -0.01480 -0.00036 -0.01516 -2.38315 Z4 -2.30265 0.00002 0.00399 0.00076 0.00486 -2.29779 X8 -0.17326 0.00011 0.02955 0.00703 0.03654 -0.13672 Y8 -3.78540 0.00005 0.01727 0.00272 0.01998 -3.76541 Z8 1.88360 0.00001 0.01143 0.00081 0.01217 1.89577 X15 -6.81298 0.00050 -0.01056 -0.00342 -0.01384 -6.82682 Y15 -7.05785 -0.00022 0.00401 0.00077 0.00443 -7.05342 Z15 -0.24710 -0.00018 -0.01998 -0.00130 -0.02126 -0.26837 X17 -9.07951 -0.00059 -0.00656 -0.00428 -0.01076 -9.09027 Y17 -6.20865 0.00019 -0.00648 -0.00313 -0.00925 -6.21790 Z17 0.42032 0.00015 0.00457 -0.00028 0.00423 0.42455 R1 2.05805 0.00003 -0.00001 0.00003 0.00001 2.05806 R2 2.05772 0.00000 0.00009 -0.00003 0.00006 2.05778 R3 2.84505 -0.00004 0.00022 -0.00016 0.00012 2.84516 R4 2.84463 0.00003 0.00015 -0.00005 0.00012 2.84475 R5 2.02901 -0.00001 -0.00001 0.00001 0.00000 2.02901 R6 2.51181 -0.00004 -0.00002 -0.00006 -0.00006 2.51175 R7 6.55326 0.00001 -0.03057 0.00576 -0.02465 6.52861 R8 2.03036 0.00000 0.00003 0.00000 0.00003 2.03039 R9 2.78929 0.00005 0.00002 -0.00004 0.00001 2.78929 R10 2.02915 0.00000 -0.00003 0.00001 -0.00002 2.02913 R11 2.51183 0.00001 0.00000 -0.00005 -0.00006 2.51177 R12 2.03035 0.00001 0.00001 -0.00001 -0.00001 2.03034 R13 2.05827 -0.00028 -0.00004 0.00024 0.00038 2.05865 R14 2.05852 0.00003 -0.00012 0.00009 -0.00003 2.05849 R15 2.84466 -0.00003 0.00002 -0.00001 0.00010 2.84476 R16 2.84437 0.00021 0.00000 0.00005 0.00005 2.84442 R17 2.02814 0.00001 0.00014 -0.00001 0.00012 2.02826 R18 2.03056 0.00000 -0.00001 0.00000 -0.00001 2.03055 R19 2.78920 0.00008 -0.00007 0.00006 -0.00004 2.78916 R20 2.02912 0.00001 0.00002 -0.00002 0.00000 2.02912 R21 2.51091 0.00008 -0.00002 -0.00001 -0.00008 2.51083 R22 2.03047 0.00001 -0.00001 0.00002 0.00001 2.03048 A1 1.86733 0.00000 -0.00012 0.00001 -0.00010 1.86722 A2 1.95612 -0.00005 0.00016 -0.00009 0.00005 1.95618 A3 1.95587 -0.00003 0.00030 -0.00019 0.00008 1.95595 A4 1.94840 0.00005 -0.00028 0.00016 -0.00013 1.94827 A5 1.94928 0.00005 -0.00021 0.00025 0.00003 1.94932 A6 1.78864 -0.00001 0.00014 -0.00012 0.00008 1.78871 A7 2.15942 -0.00001 -0.00022 0.00017 -0.00007 2.15935 A8 1.91305 0.00005 -0.00024 0.00017 -0.00014 1.91292 A9 1.72956 -0.00001 0.01123 0.00100 0.01227 1.74184 A10 2.21071 -0.00005 0.00046 -0.00034 0.00021 2.21092 A11 1.50428 -0.00004 -0.02036 -0.00250 -0.02290 1.48138 A12 1.49268 0.00007 0.01259 0.00182 0.01438 1.50706 A13 2.20613 0.00001 0.00017 -0.00010 0.00005 2.20618 A14 1.90497 -0.00004 0.00018 -0.00011 0.00011 1.90508 A15 2.17208 0.00003 -0.00035 0.00021 -0.00017 2.17191 A16 2.16033 -0.00001 0.00002 -0.00002 0.00002 2.16035 A17 1.91324 -0.00002 -0.00014 0.00008 -0.00009 1.91315 A18 2.20961 0.00003 0.00011 -0.00006 0.00007 2.20968 A19 1.90486 0.00001 0.00004 -0.00002 0.00003 1.90489 A20 2.17232 -0.00001 -0.00012 0.00007 -0.00006 2.17226 A21 2.20600 0.00000 0.00008 -0.00005 0.00003 2.20603 A22 1.86339 0.00001 0.00036 -0.00041 -0.00024 1.86315 A23 1.94616 0.00003 -0.00079 0.00100 0.00045 1.94661 A24 1.95898 -0.00004 -0.00069 0.00044 -0.00016 1.95882 A25 1.95373 -0.00006 0.00045 -0.00043 0.00006 1.95380 A26 1.95407 0.00001 0.00069 -0.00057 0.00011 1.95418 A27 1.78964 0.00005 -0.00006 0.00001 -0.00020 1.78944 A28 2.38156 -0.00003 0.00138 -0.00191 0.00022 2.38178 A29 2.15583 0.00006 0.00002 0.00008 0.00003 2.15586 A30 1.91222 -0.00012 0.00000 0.00001 0.00014 1.91236 A31 2.21509 0.00006 -0.00002 -0.00009 -0.00017 2.21492 A32 2.20604 0.00008 -0.00002 -0.00002 -0.00006 2.20598 A33 1.90535 -0.00014 -0.00007 0.00007 0.00005 1.90540 A34 2.17179 0.00006 0.00009 -0.00005 0.00001 2.17180 A35 2.16140 -0.00011 0.00006 -0.00004 0.00003 2.16142 A36 1.91223 0.00019 0.00012 -0.00005 0.00006 1.91230 A37 2.20955 -0.00008 -0.00018 0.00009 -0.00009 2.20946 A38 1.90533 0.00002 0.00001 -0.00004 -0.00006 1.90527 A39 2.17242 -0.00002 0.00009 -0.00004 0.00007 2.17249 A40 2.20544 0.00000 -0.00011 0.00008 -0.00001 2.20542 D1 -1.03646 -0.00004 0.00094 -0.00047 0.00048 -1.03598 D2 2.10603 -0.00006 0.00081 -0.00046 0.00034 2.10636 D3 -2.63321 0.00002 0.01820 0.00187 0.02009 -2.61312 D4 1.05805 -0.00004 0.00071 -0.00041 0.00029 1.05834 D5 -2.08264 -0.00006 0.00057 -0.00041 0.00015 -2.08249 D6 -0.53870 0.00002 0.01796 0.00193 0.01990 -0.51879 D7 -3.13657 0.00003 0.00042 -0.00012 0.00031 -3.13626 D8 0.00592 0.00002 0.00028 -0.00011 0.00017 0.00609 D9 1.54987 0.00009 0.01767 0.00222 0.01992 1.56979 D10 1.03442 0.00005 -0.00025 0.00046 0.00021 1.03463 D11 -2.10592 0.00005 -0.00099 0.00067 -0.00033 -2.10625 D12 -1.06053 0.00004 -0.00016 0.00042 0.00026 -1.06027 D13 2.08231 0.00004 -0.00090 0.00062 -0.00028 2.08204 D14 3.13470 -0.00003 0.00018 0.00018 0.00036 3.13506 D15 -0.00564 -0.00003 -0.00057 0.00039 -0.00018 -0.00582 D16 3.14143 0.00001 -0.00008 0.00002 -0.00004 3.14139 D17 -0.00418 0.00000 0.00007 -0.00017 -0.00010 -0.00428 D18 0.00077 -0.00001 -0.00022 0.00003 -0.00019 0.00058 D19 3.13834 -0.00002 -0.00007 -0.00017 -0.00025 3.13810 D20 1.42970 -0.00001 -0.01639 -0.00167 -0.01810 1.41160 D21 -1.71590 -0.00001 -0.01625 -0.00186 -0.01816 -1.73406 D22 -0.32987 -0.00006 -0.02571 -0.00076 -0.02656 -0.35643 D23 -2.48647 -0.00004 -0.02262 -0.00059 -0.02330 -2.50977 D24 1.57553 0.00001 -0.02457 -0.00035 -0.02473 1.55080 D25 0.00045 -0.00002 -0.00045 0.00043 -0.00002 0.00043 D26 -3.13721 0.00001 -0.00024 0.00006 -0.00018 -3.13739 D27 3.13813 -0.00002 -0.00031 0.00025 -0.00008 3.13805 D28 0.00046 0.00000 -0.00010 -0.00013 -0.00024 0.00022 D29 0.00348 0.00003 0.00063 -0.00050 0.00014 0.00361 D30 3.14105 0.00000 0.00042 -0.00012 0.00030 3.14134 D31 -3.13681 0.00003 -0.00014 -0.00029 -0.00043 -3.13724 D32 0.00076 0.00001 -0.00035 0.00009 -0.00027 0.00049 D33 -2.01871 -0.00006 0.01145 0.00150 0.01307 -2.00564 D34 0.12032 -0.00011 0.01177 0.00130 0.01326 0.13358 D35 2.11713 -0.00006 0.01077 0.00221 0.01320 2.13032 D36 -1.03570 0.00000 -0.00120 0.00112 0.00002 -1.03568 D37 2.09618 -0.00001 -0.00187 0.00142 -0.00026 2.09592 D38 1.05058 -0.00001 -0.00097 0.00100 0.00007 1.05065 D39 -2.10072 -0.00002 -0.00165 0.00129 -0.00021 -2.10093 D40 -3.13520 0.00001 0.00004 0.00011 0.00011 -3.13509 D41 -0.00332 0.00000 -0.00064 0.00040 -0.00017 -0.00349 D42 1.05435 -0.00003 0.00169 -0.00165 -0.00014 1.05420 D43 -2.08847 -0.00003 0.00217 -0.00225 -0.00032 -2.08879 D44 -1.04108 -0.00002 0.00122 -0.00103 0.00020 -1.04088 D45 2.09929 -0.00003 0.00171 -0.00163 0.00002 2.09931 D46 -3.13824 0.00001 0.00038 -0.00024 0.00019 -3.13805 D47 0.00212 0.00001 0.00086 -0.00084 0.00001 0.00214 D48 -3.13999 -0.00001 0.00042 -0.00017 0.00020 -3.13979 D49 0.00328 0.00000 0.00022 0.00012 0.00025 0.00353 D50 -0.00852 -0.00002 -0.00029 0.00013 -0.00009 -0.00862 D51 3.13474 -0.00001 -0.00049 0.00043 -0.00004 3.13471 D52 -0.00190 0.00000 0.00036 -0.00069 -0.00025 -0.00215 D53 3.13945 -0.00001 0.00003 -0.00010 -0.00006 3.13939 D54 3.14132 0.00001 0.00017 -0.00040 -0.00019 3.14113 D55 -0.00051 0.00000 -0.00017 0.00019 0.00000 -0.00052 D56 -0.00033 -0.00001 -0.00078 0.00094 0.00013 -0.00020 D57 3.14151 0.00001 -0.00043 0.00035 -0.00006 3.14145 D58 3.13999 -0.00001 -0.00027 0.00032 -0.00005 3.13994 D59 -0.00135 0.00000 0.00007 -0.00028 -0.00024 -0.00160 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.082033 0.001800 NO RMS Displacement 0.019806 0.001200 NO Predicted change in Energy=-2.426304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743249 -0.922793 0.183671 2 1 0 -0.430025 0.077052 0.480818 3 1 0 -1.826952 -0.959507 0.283731 4 6 0 -0.303414 -1.261108 -1.215938 5 1 0 -0.590871 -0.697815 -2.083645 6 6 0 0.473279 -2.339436 -1.190885 7 1 0 0.933964 -2.813291 -2.038024 8 6 0 -0.072348 -1.992571 1.003198 9 1 0 -0.156720 -2.067560 2.071020 10 6 0 0.618843 -2.799109 0.204170 11 1 0 1.199433 -3.651247 0.506052 12 6 0 -3.605926 -4.000966 -1.623251 13 1 0 -2.859842 -3.395034 -2.136059 14 1 0 -3.373463 -5.041310 -1.847369 15 6 0 -3.612598 -3.732510 -0.142013 16 1 0 -2.757755 -3.877745 0.490558 17 6 0 -4.810362 -3.290371 0.224665 18 1 0 -5.111575 -3.015345 1.218759 19 6 0 -5.009790 -3.638119 -2.027151 20 1 0 -5.379537 -3.707640 -3.032844 21 6 0 -5.689163 -3.232571 -0.959745 22 1 0 -6.714081 -2.910513 -0.941476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089080 0.000000 3 H 1.088932 1.750630 0.000000 4 C 1.505596 2.164644 2.158967 0.000000 5 H 2.283540 2.683796 2.683440 1.073706 0.000000 6 C 2.318668 3.074079 3.061006 1.329162 2.150431 7 H 3.364959 4.069288 4.055825 2.148534 2.608149 8 C 1.505377 2.164290 2.159512 2.347977 3.387309 9 H 2.283986 2.683802 2.685490 3.387621 4.396126 10 C 2.318680 3.073916 3.061434 2.287513 3.333608 11 H 3.364878 4.068904 4.056340 3.307048 4.316767 12 C 4.575482 5.580652 4.006469 4.310372 4.495923 13 H 3.996634 4.980706 3.585252 3.454791 3.525048 14 H 5.292006 6.346803 4.857406 4.910583 5.163777 15 C 4.029112 5.002944 3.325557 4.267533 4.702142 16 H 3.589450 4.588991 3.070062 3.972745 4.629671 17 C 4.706221 5.531049 3.786443 5.148380 5.463858 18 H 4.953025 5.659010 3.986163 5.667761 6.059173 19 C 5.519429 6.408327 4.758739 5.334625 5.308053 20 H 6.292575 7.153138 5.583257 5.920615 5.735097 21 C 5.577144 6.378664 4.650777 5.740957 5.803509 22 H 6.392794 7.101960 5.402924 6.625142 6.610165 6 7 8 9 10 6 C 0.000000 7 H 1.074436 0.000000 8 C 2.287362 3.306853 0.000000 9 H 3.333292 4.316242 1.073771 0.000000 10 C 1.476030 2.264273 1.329171 2.149835 0.000000 11 H 2.264452 2.691647 2.148438 2.606979 1.074410 12 C 4.425781 4.710967 4.839221 5.411351 4.757374 13 H 3.621786 3.839400 4.426280 5.173834 4.234743 14 H 4.746422 4.853282 5.321457 5.877448 5.017448 15 C 4.442430 5.011092 4.107587 4.428619 4.346973 16 H 3.953887 4.599519 3.320857 3.541188 3.556247 17 C 5.552020 6.192305 4.973849 5.153706 5.451425 18 H 6.119954 6.869935 5.146489 5.116174 5.823560 19 C 5.696487 6.000723 6.022390 6.543237 6.112630 20 H 6.286514 6.453667 6.884574 7.484458 6.876355 21 C 6.231116 6.723413 6.077776 6.414882 6.429116 22 H 7.214325 7.726866 6.981189 7.265307 7.422715 11 12 13 14 15 11 H 0.000000 12 C 5.267610 0.000000 13 H 4.850166 1.089389 0.000000 14 H 5.327499 1.089304 1.748535 0.000000 15 C 4.856155 1.505383 2.157951 2.162957 0.000000 16 H 3.963695 2.280957 2.672554 2.683073 1.073311 17 C 6.027193 2.317413 3.064066 3.069819 1.328374 18 H 6.382880 3.363844 4.058235 4.065305 2.147780 19 C 6.706098 1.505200 2.166387 2.163061 2.348361 20 H 7.470597 2.284445 2.692733 2.684839 3.388155 21 C 7.055254 2.317444 3.068414 3.069508 2.287083 22 H 8.078845 3.363708 4.064105 4.064562 3.306662 16 17 18 19 20 16 H 0.000000 17 C 2.151488 0.000000 18 H 2.610456 1.074520 0.000000 19 C 3.386434 2.287219 3.306681 0.000000 20 H 4.395115 3.333082 4.315924 1.073762 0.000000 21 C 3.333584 1.475960 2.264216 1.328673 2.149255 22 H 4.317264 2.264580 2.691771 2.147721 2.605808 21 22 21 C 0.000000 22 H 1.074482 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.103624 0.732927 1.063702 2 1 0 -2.751919 1.161125 1.826891 3 1 0 -1.093090 1.080289 1.273304 4 6 0 -2.178971 -0.770519 1.035582 5 1 0 -1.936308 -1.395296 1.874398 6 6 0 -2.582448 -1.174399 -0.164735 7 1 0 -2.728303 -2.191233 -0.479676 8 6 0 -2.543255 1.106889 -0.326635 9 1 0 -2.619680 2.119146 -0.676607 10 6 0 -2.811788 0.005791 -1.021017 11 1 0 -3.146647 -0.038924 -2.040932 12 6 0 1.821157 -0.970760 -0.557586 13 1 0 1.022498 -1.499744 -0.038849 14 1 0 1.957981 -1.470446 -1.515801 15 6 0 1.498053 0.489877 -0.725876 16 1 0 0.635189 0.849104 -1.253528 17 6 0 2.424921 1.223339 -0.119637 18 1 0 2.457355 2.296236 -0.070312 19 6 0 3.094188 -0.933217 0.244668 20 1 0 3.630082 -1.809629 0.557215 21 6 0 3.429114 0.329122 0.488994 22 1 0 4.288763 0.665069 1.039134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6611536 0.5558454 0.5303119 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.3195525732 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002366 -0.000663 -0.000944 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606388746 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0006 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 -0.000286062 -0.000137032 -0.000094297 2 1 0.000102520 0.000003896 -0.000024987 3 1 0.000005918 0.000083854 0.000033779 4 6 0.000000563 -0.000008739 0.000255457 5 1 0.000010587 -0.000052234 -0.000030075 6 6 0.000125722 0.000042368 -0.000135031 7 1 -0.000007159 0.000017423 -0.000000937 8 6 0.000131425 0.000065372 0.000010538 9 1 -0.000014353 0.000010815 0.000001304 10 6 -0.000029481 -0.000004708 0.000012932 11 1 0.000008791 -0.000006631 0.000002763 12 6 0.000325207 0.000327694 -0.000182353 13 1 -0.000265015 -0.000293691 0.000178133 14 1 -0.000018143 -0.000053480 0.000025144 15 6 0.000944643 -0.000372502 -0.000302878 16 1 0.000019252 0.000018431 0.000001274 17 6 -0.000827845 0.000308914 0.000375510 18 1 -0.000019577 -0.000017702 0.000004259 19 6 -0.000093288 0.000007076 -0.000011790 20 1 0.000016594 0.000014483 -0.000024469 21 6 -0.000123274 0.000057446 -0.000109763 22 1 -0.000007026 -0.000011054 0.000015489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944643 RMS 0.000205334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807959 RMS 0.000125696 Search for a local minimum. Step number 58 out of a maximum of 132 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 48 49 50 51 52 53 54 55 56 57 58 DE= -7.49D-06 DEPred=-2.43D-06 R= 3.09D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 5.0454D+00 2.8285D-01 Trust test= 3.09D+00 RLast= 9.43D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00016 0.00062 0.00201 0.00614 0.00781 Eigenvalues --- 0.01289 0.01317 0.01625 0.01708 0.01835 Eigenvalues --- 0.01884 0.02104 0.02214 0.02440 0.03281 Eigenvalues --- 0.03862 0.04952 0.05468 0.05855 0.06101 Eigenvalues --- 0.06342 0.08140 0.08569 0.09125 0.11726 Eigenvalues --- 0.15070 0.15796 0.15916 0.15983 0.16017 Eigenvalues --- 0.16029 0.16038 0.16251 0.18295 0.22175 Eigenvalues --- 0.22658 0.24832 0.29180 0.29373 0.30386 Eigenvalues --- 0.31179 0.31876 0.32305 0.32801 0.33162 Eigenvalues --- 0.34871 0.34957 0.34968 0.35046 0.35113 Eigenvalues --- 0.35144 0.35382 0.35649 0.36320 0.41956 Eigenvalues --- 0.47517 0.49337 0.50000 0.50000 0.50000 Eigenvalues --- 0.50055 0.51775 0.56032 0.61171 0.67765 Eigenvalues --- 1.78954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.89433776D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80109 1.32335 -5.91899 2.68008 1.11447 Iteration 1 RMS(Cart)= 0.02624321 RMS(Int)= 0.00026790 Iteration 2 RMS(Cart)= 0.00029801 RMS(Int)= 0.00020380 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.57337 -0.00003 -0.01057 -0.00010 -0.01066 -0.58403 Y4 -2.38315 -0.00003 -0.00712 -0.00086 -0.00797 -2.39112 Z4 -2.29779 0.00004 0.00504 0.00038 0.00528 -2.29251 X8 -0.13672 0.00006 0.02197 0.00233 0.02404 -0.11268 Y8 -3.76541 0.00002 0.01373 0.00104 0.01480 -3.75061 Z8 1.89577 -0.00002 0.00809 0.00023 0.00851 1.90428 X15 -6.82682 0.00078 -0.01238 -0.00067 -0.01289 -6.83972 Y15 -7.05342 -0.00026 -0.01449 0.00172 -0.01321 -7.06663 Z15 -0.26837 -0.00023 -0.01449 -0.00081 -0.01577 -0.28414 X17 -9.09027 -0.00081 0.00097 -0.00155 -0.00049 -9.09075 Y17 -6.21790 0.00026 0.00788 -0.00191 0.00638 -6.21152 Z17 0.42455 0.00021 0.00137 0.00019 0.00198 0.42654 R1 2.05806 0.00003 0.00022 0.00002 0.00025 2.05831 R2 2.05778 -0.00001 -0.00018 -0.00002 -0.00020 2.05758 R3 2.84516 -0.00005 0.00002 -0.00015 -0.00023 2.84494 R4 2.84475 0.00001 0.00034 -0.00010 0.00035 2.84510 R5 2.02901 -0.00001 0.00002 -0.00001 0.00001 2.02902 R6 2.51175 -0.00001 0.00001 -0.00009 -0.00005 2.51170 R7 6.52861 0.00003 -0.02809 0.00109 -0.02685 6.50176 R8 2.03039 -0.00001 -0.00001 0.00000 -0.00001 2.03038 R9 2.78929 0.00004 0.00025 -0.00005 0.00005 2.78934 R10 2.02913 0.00000 -0.00002 0.00000 -0.00001 2.02912 R11 2.51177 0.00004 -0.00007 0.00006 -0.00014 2.51163 R12 2.03034 0.00001 0.00003 0.00000 0.00003 2.03037 R13 2.05865 -0.00041 -0.00063 -0.00052 -0.00097 2.05768 R14 2.05849 0.00004 0.00018 0.00001 0.00019 2.05868 R15 2.84476 -0.00008 -0.00002 -0.00005 0.00025 2.84501 R16 2.84442 0.00025 0.00036 -0.00009 0.00023 2.84465 R17 2.02826 0.00001 0.00016 -0.00005 0.00012 2.02838 R18 2.03055 0.00000 -0.00004 0.00003 -0.00001 2.03054 R19 2.78916 0.00010 0.00021 0.00007 0.00013 2.78929 R20 2.02912 0.00002 0.00002 0.00002 0.00004 2.02916 R21 2.51083 0.00016 -0.00010 0.00011 -0.00025 2.51057 R22 2.03048 0.00000 0.00000 -0.00002 -0.00002 2.03046 A1 1.86722 0.00000 0.00012 -0.00003 0.00007 1.86730 A2 1.95618 -0.00005 -0.00169 -0.00014 -0.00180 1.95437 A3 1.95595 -0.00003 -0.00137 -0.00008 -0.00144 1.95451 A4 1.94827 0.00005 0.00163 0.00020 0.00187 1.95014 A5 1.94932 0.00004 0.00132 0.00022 0.00161 1.95092 A6 1.78871 -0.00002 -0.00002 -0.00017 -0.00030 1.78842 A7 2.15935 -0.00001 0.00007 0.00002 0.00001 2.15935 A8 1.91292 0.00008 0.00007 0.00025 0.00033 1.91324 A9 1.74184 -0.00003 -0.00166 0.00064 -0.00088 1.74096 A10 2.21092 -0.00007 -0.00013 -0.00027 -0.00034 2.21059 A11 1.48138 -0.00003 -0.01681 -0.00115 -0.01815 1.46324 A12 1.50706 0.00006 0.02172 0.00073 0.02242 1.52948 A13 2.20618 0.00001 0.00010 0.00000 0.00006 2.20624 A14 1.90508 -0.00006 -0.00004 -0.00015 -0.00012 1.90496 A15 2.17191 0.00005 -0.00005 0.00015 0.00006 2.17198 A16 2.16035 -0.00002 -0.00013 -0.00004 -0.00022 2.16013 A17 1.91315 0.00000 -0.00005 0.00010 0.00016 1.91331 A18 2.20968 0.00002 0.00018 -0.00006 0.00006 2.20975 A19 1.90489 0.00001 0.00005 -0.00003 -0.00006 1.90483 A20 2.17226 0.00000 -0.00010 0.00005 -0.00001 2.17225 A21 2.20603 0.00000 0.00005 -0.00002 0.00007 2.20610 A22 1.86315 0.00003 -0.00022 0.00027 -0.00012 1.86303 A23 1.94661 -0.00003 0.00122 -0.00045 0.00117 1.94778 A24 1.95882 -0.00003 0.00065 0.00023 0.00077 1.95959 A25 1.95380 -0.00007 -0.00095 -0.00005 -0.00090 1.95290 A26 1.95418 -0.00001 -0.00071 -0.00012 -0.00090 1.95327 A27 1.78944 0.00011 0.00003 0.00010 -0.00001 1.78943 A28 2.38178 -0.00002 0.00658 -0.00034 0.00756 2.38934 A29 2.15586 0.00009 0.00042 -0.00002 0.00043 2.15629 A30 1.91236 -0.00018 -0.00020 0.00002 -0.00024 1.91212 A31 2.21492 0.00010 -0.00022 0.00000 -0.00019 2.21474 A32 2.20598 0.00011 0.00002 0.00004 -0.00010 2.20588 A33 1.90540 -0.00020 -0.00014 -0.00004 0.00015 1.90555 A34 2.17180 0.00009 0.00012 -0.00001 -0.00005 2.17176 A35 2.16142 -0.00014 -0.00026 -0.00001 -0.00026 2.16116 A36 1.91230 0.00024 0.00032 -0.00012 0.00018 1.91248 A37 2.20946 -0.00010 -0.00006 0.00013 0.00008 2.20954 A38 1.90527 0.00004 -0.00001 0.00004 -0.00008 1.90520 A39 2.17249 -0.00003 -0.00008 -0.00007 -0.00010 2.17239 A40 2.20542 -0.00001 0.00009 0.00003 0.00018 2.20560 D1 -1.03598 -0.00004 -0.00260 -0.00038 -0.00296 -1.03895 D2 2.10636 -0.00005 -0.00370 -0.00046 -0.00421 2.10215 D3 -2.61312 0.00001 0.01904 0.00059 0.01965 -2.59347 D4 1.05834 -0.00004 -0.00248 -0.00037 -0.00282 1.05553 D5 -2.08249 -0.00005 -0.00359 -0.00045 -0.00406 -2.08656 D6 -0.51879 0.00002 0.01915 0.00060 0.01980 -0.49900 D7 -3.13626 0.00003 -0.00014 -0.00011 -0.00019 -3.13645 D8 0.00609 0.00001 -0.00125 -0.00020 -0.00144 0.00465 D9 1.56979 0.00008 0.02149 0.00086 0.02242 1.59221 D10 1.03463 0.00005 0.00368 0.00015 0.00385 1.03848 D11 -2.10625 0.00005 0.00352 0.00048 0.00400 -2.10225 D12 -1.06027 0.00004 0.00356 0.00008 0.00363 -1.05664 D13 2.08204 0.00004 0.00339 0.00041 0.00378 2.08582 D14 3.13506 -0.00003 0.00100 -0.00016 0.00083 3.13589 D15 -0.00582 -0.00003 0.00084 0.00017 0.00098 -0.00484 D16 3.14139 0.00000 0.00075 0.00020 0.00101 -3.14078 D17 -0.00428 0.00000 0.00119 0.00016 0.00137 -0.00291 D18 0.00058 -0.00001 -0.00039 0.00011 -0.00028 0.00030 D19 3.13810 -0.00001 0.00005 0.00007 0.00008 3.13817 D20 1.41160 0.00001 -0.00504 -0.00073 -0.00596 1.40565 D21 -1.73406 0.00001 -0.00460 -0.00078 -0.00560 -1.73967 D22 -0.35643 -0.00007 0.00999 -0.00277 0.00783 -0.34860 D23 -2.50977 -0.00005 0.01313 -0.00262 0.01039 -2.49939 D24 1.55080 0.00002 0.01366 -0.00240 0.01184 1.56264 D25 0.00043 -0.00002 -0.00065 -0.00005 -0.00073 -0.00030 D26 -3.13739 0.00001 -0.00060 0.00016 -0.00043 -3.13782 D27 3.13805 -0.00002 -0.00021 -0.00009 -0.00039 3.13766 D28 0.00022 0.00001 -0.00017 0.00012 -0.00008 0.00014 D29 0.00361 0.00003 -0.00019 -0.00008 -0.00023 0.00338 D30 3.14134 0.00000 -0.00024 -0.00030 -0.00054 3.14080 D31 -3.13724 0.00004 -0.00036 0.00026 -0.00008 -3.13732 D32 0.00049 0.00001 -0.00041 0.00004 -0.00039 0.00010 D33 -2.00564 -0.00005 -0.02769 0.00314 -0.02422 -2.02986 D34 0.13358 -0.00013 -0.02827 0.00298 -0.02469 0.10888 D35 2.13032 -0.00004 -0.02706 0.00296 -0.02349 2.10683 D36 -1.03568 0.00002 0.00236 -0.00001 0.00231 -1.03337 D37 2.09592 0.00002 0.00244 0.00037 0.00287 2.09879 D38 1.05065 -0.00001 0.00226 -0.00001 0.00235 1.05300 D39 -2.10093 -0.00001 0.00235 0.00038 0.00291 -2.09802 D40 -3.13509 0.00001 0.00098 -0.00012 0.00083 -3.13426 D41 -0.00349 0.00001 0.00106 0.00026 0.00139 -0.00210 D42 1.05420 -0.00001 -0.00241 0.00025 -0.00245 1.05176 D43 -2.08879 -0.00001 -0.00281 0.00037 -0.00279 -2.09158 D44 -1.04088 -0.00002 -0.00208 -0.00018 -0.00219 -1.04307 D45 2.09931 -0.00002 -0.00248 -0.00006 -0.00254 2.09678 D46 -3.13805 0.00000 -0.00062 -0.00011 -0.00068 -3.13873 D47 0.00214 0.00000 -0.00102 0.00001 -0.00103 0.00111 D48 -3.13979 -0.00001 -0.00081 -0.00031 -0.00116 -3.14095 D49 0.00353 -0.00001 -0.00074 -0.00041 -0.00125 0.00228 D50 -0.00862 -0.00001 -0.00071 0.00009 -0.00058 -0.00919 D51 3.13471 -0.00001 -0.00065 -0.00001 -0.00066 3.13404 D52 -0.00215 0.00001 0.00006 0.00043 0.00058 -0.00157 D53 3.13939 0.00000 0.00011 0.00002 0.00016 3.13955 D54 3.14113 0.00001 0.00013 0.00033 0.00050 -3.14156 D55 -0.00052 0.00000 0.00018 -0.00008 0.00007 -0.00044 D56 -0.00020 -0.00001 0.00064 -0.00025 0.00035 0.00015 D57 3.14145 0.00001 0.00059 0.00017 0.00078 -3.14095 D58 3.13994 0.00000 0.00023 -0.00012 -0.00001 3.13994 D59 -0.00160 0.00001 0.00018 0.00029 0.00043 -0.00117 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.145795 0.001800 NO RMS Displacement 0.026226 0.001200 NO Predicted change in Energy=-8.264955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750997 -0.929321 0.186230 2 1 0 -0.450812 0.076197 0.478128 3 1 0 -1.833582 -0.981010 0.290522 4 6 0 -0.309056 -1.265328 -1.213142 5 1 0 -0.608406 -0.710379 -2.082211 6 6 0 0.487415 -2.329055 -1.186348 7 1 0 0.954880 -2.797191 -2.032945 8 6 0 -0.059625 -1.984737 1.007700 9 1 0 -0.140532 -2.057645 2.075927 10 6 0 0.644051 -2.781510 0.209896 11 1 0 1.240516 -3.622084 0.513297 12 6 0 -3.617774 -3.979583 -1.636607 13 1 0 -2.862068 -3.377792 -2.139012 14 1 0 -3.403468 -5.019637 -1.879839 15 6 0 -3.619422 -3.739498 -0.150359 16 1 0 -2.766663 -3.909636 0.478914 17 6 0 -4.810619 -3.286996 0.225713 18 1 0 -5.107487 -3.027635 1.225304 19 6 0 -5.015985 -3.586661 -2.032361 20 1 0 -5.386881 -3.630488 -3.039102 21 6 0 -5.688772 -3.192082 -0.956871 22 1 0 -6.708704 -2.855059 -0.931448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089211 0.000000 3 H 1.088824 1.750696 0.000000 4 C 1.505476 2.163372 2.160098 0.000000 5 H 2.283439 2.683072 2.684057 1.073713 0.000000 6 C 2.318813 3.071805 3.063560 1.329135 2.150234 7 H 3.365070 4.066672 4.058637 2.148538 2.607887 8 C 1.505560 2.163544 2.160725 2.347745 3.387137 9 H 2.284018 2.683751 2.685746 3.387351 4.395924 10 C 2.318906 3.071996 3.063815 2.287413 3.333464 11 H 3.365126 4.066830 4.058938 3.306972 4.316619 12 C 4.565660 5.563372 3.986052 4.300479 4.465709 13 H 3.982259 4.959195 3.564405 3.440583 3.492465 14 H 5.294802 6.343950 4.846186 4.910672 5.140333 15 C 4.029671 4.999461 3.315548 4.267265 4.687625 16 H 3.609827 4.609775 3.079445 3.986885 4.631703 17 C 4.694755 5.512051 3.766235 5.140187 5.442800 18 H 4.945867 5.645943 3.972524 5.663629 6.045748 19 C 5.493062 6.368665 4.723653 5.311769 5.263291 20 H 6.260231 7.104590 5.543651 5.891725 5.681241 21 C 5.550531 6.338541 4.615986 5.720088 5.765012 22 H 6.360184 7.052686 5.363962 6.600158 6.567918 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 C 2.287281 3.306784 0.000000 9 H 3.333230 4.316212 1.073765 0.000000 10 C 1.476057 2.264331 1.329097 2.149797 0.000000 11 H 2.264481 2.691725 2.148420 2.607025 1.074424 12 C 4.447422 4.739653 4.861295 5.437644 4.796677 13 H 3.636820 3.862311 4.438027 5.187992 4.262135 14 H 4.781122 4.894681 5.360016 5.921844 5.075294 15 C 4.464161 5.035505 4.134300 4.459557 4.384601 16 H 3.982506 4.625673 3.363466 3.588438 3.602501 17 C 5.566034 6.211476 4.987918 5.171490 5.478065 18 H 6.132456 6.886334 5.159060 5.131772 5.845667 19 C 5.708303 6.022831 6.031055 6.556368 6.141009 20 H 6.295537 6.474926 6.889467 7.494100 6.902818 21 C 6.240414 6.741809 6.083134 6.424000 6.452486 22 H 7.219819 7.742556 6.980544 7.267809 7.441175 11 12 13 14 15 11 H 0.000000 12 C 5.324742 0.000000 13 H 4.891382 1.088878 0.000000 14 H 5.408035 1.089404 1.748124 0.000000 15 C 4.906447 1.505515 2.158508 2.162520 0.000000 16 H 4.017631 2.281384 2.673106 2.683531 1.073372 17 C 6.067226 2.317497 3.065456 3.068464 1.328586 18 H 6.415409 3.363924 4.059943 4.063701 2.147915 19 C 6.754660 1.505324 2.166646 2.162613 2.348549 20 H 7.519442 2.284425 2.692340 2.684689 3.388308 21 C 7.096572 2.317591 3.069560 3.068296 2.287431 22 H 8.115770 3.363874 4.065472 4.063180 3.306962 16 17 18 19 20 16 H 0.000000 17 C 2.151638 0.000000 18 H 2.610456 1.074514 0.000000 19 C 3.386778 2.287110 3.306549 0.000000 20 H 4.395441 3.333029 4.315860 1.073784 0.000000 21 C 3.333929 1.476031 2.264249 1.328539 2.149191 22 H 4.317515 2.264578 2.691701 2.147685 2.605900 21 22 21 C 0.000000 22 H 1.074473 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.082795 0.716644 1.072044 2 1 0 -2.714608 1.131585 1.856274 3 1 0 -1.068085 1.060787 1.265609 4 6 0 -2.161676 -0.785896 1.020984 5 1 0 -1.900062 -1.424823 1.843292 6 6 0 -2.596179 -1.169629 -0.175075 7 1 0 -2.752640 -2.180941 -0.502443 8 6 0 -2.554937 1.113794 -0.301297 9 1 0 -2.637093 2.131751 -0.632938 10 6 0 -2.843204 0.024716 -1.006498 11 1 0 -3.203180 -0.002841 -2.018450 12 6 0 1.829059 -0.969478 -0.571015 13 1 0 1.023933 -1.500011 -0.065088 14 1 0 1.979763 -1.467005 -1.528384 15 6 0 1.508442 0.491535 -0.741956 16 1 0 0.652358 0.851954 -1.279865 17 6 0 2.428609 1.224036 -0.123995 18 1 0 2.461496 2.296891 -0.074187 19 6 0 3.091500 -0.933048 0.248080 20 1 0 3.622564 -1.810094 0.567099 21 6 0 3.424249 0.328787 0.497212 22 1 0 4.277156 0.663985 1.058178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6612019 0.5544993 0.5290357 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.1120480789 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004881 -0.001206 0.000140 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606395746 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0006 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 0.000000783 -0.000077148 0.000015426 2 1 0.000019549 -0.000009916 0.000000131 3 1 0.000008620 0.000001672 0.000003271 4 6 -0.000019470 0.000033425 0.000090993 5 1 0.000013438 -0.000025868 -0.000026102 6 6 0.000038486 -0.000030606 -0.000080498 7 1 -0.000009430 0.000018307 -0.000005883 8 6 -0.000067709 0.000098004 0.000037771 9 1 -0.000003168 -0.000000957 0.000006668 10 6 0.000022662 -0.000003184 -0.000028443 11 1 -0.000003690 0.000002418 0.000005346 12 6 0.000092496 0.000078967 -0.000001613 13 1 -0.000066318 -0.000072741 0.000059843 14 1 -0.000012574 -0.000015214 0.000021403 15 6 0.000673047 -0.000298122 -0.000344332 16 1 0.000007209 0.000003251 -0.000009725 17 6 -0.000605707 0.000301592 0.000334613 18 1 -0.000012445 0.000004017 0.000005609 19 6 0.000049865 -0.000040762 -0.000160813 20 1 0.000010218 0.000005928 -0.000006394 21 6 -0.000131882 0.000026530 0.000076557 22 1 -0.000003982 0.000000407 0.000006172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673047 RMS 0.000143452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599666 RMS 0.000092413 Search for a local minimum. Step number 59 out of a maximum of 132 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 48 49 50 51 52 53 54 55 56 57 58 59 DE= -7.00D-06 DEPred=-8.26D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 5.0454D+00 2.4959D-01 Trust test= 8.47D-01 RLast= 8.32D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00021 0.00060 0.00172 0.00607 0.00803 Eigenvalues --- 0.01245 0.01315 0.01444 0.01714 0.01834 Eigenvalues --- 0.01879 0.02037 0.02171 0.02307 0.03281 Eigenvalues --- 0.03870 0.04937 0.05300 0.05474 0.06095 Eigenvalues --- 0.06331 0.08128 0.08482 0.09119 0.11474 Eigenvalues --- 0.15028 0.15770 0.15881 0.15986 0.16007 Eigenvalues --- 0.16030 0.16040 0.16234 0.18130 0.22018 Eigenvalues --- 0.22654 0.24772 0.28885 0.29388 0.30340 Eigenvalues --- 0.31184 0.31850 0.32239 0.32829 0.33140 Eigenvalues --- 0.34870 0.34955 0.34966 0.35046 0.35111 Eigenvalues --- 0.35148 0.35373 0.35628 0.36307 0.41679 Eigenvalues --- 0.44910 0.49324 0.49989 0.50000 0.50000 Eigenvalues --- 0.50000 0.50780 0.56228 0.58016 0.67645 Eigenvalues --- 1.44731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.07045639D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64136 0.78317 0.98276 -4.68347 3.27618 Iteration 1 RMS(Cart)= 0.00713106 RMS(Int)= 0.00012373 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00012278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.58403 -0.00001 -0.00086 -0.00016 -0.00095 -0.58498 Y4 -2.39112 -0.00001 0.00084 0.00019 0.00104 -2.39009 Z4 -2.29251 0.00001 0.00053 0.00018 0.00056 -2.29194 X8 -0.11268 0.00000 -0.00061 -0.00043 -0.00121 -0.11388 Y8 -3.75061 0.00000 -0.00003 0.00008 0.00008 -3.75053 Z8 1.90428 0.00000 -0.00005 -0.00008 0.00003 1.90431 X15 -6.83972 0.00060 -0.00066 -0.00028 -0.00087 -6.84058 Y15 -7.06663 -0.00021 -0.00460 -0.00151 -0.00631 -7.07294 Z15 -0.28414 -0.00020 0.00022 -0.00016 -0.00028 -0.28442 X17 -9.09075 -0.00059 0.00213 0.00086 0.00302 -9.08773 Y17 -6.21152 0.00022 0.00378 0.00124 0.00519 -6.20633 Z17 0.42654 0.00020 -0.00069 0.00005 -0.00032 0.42622 R1 2.05831 0.00000 0.00006 -0.00001 0.00005 2.05836 R2 2.05758 -0.00001 -0.00007 0.00000 -0.00007 2.05751 R3 2.84494 0.00000 0.00005 -0.00005 -0.00010 2.84484 R4 2.84510 -0.00007 0.00008 -0.00022 -0.00007 2.84502 R5 2.02902 0.00000 0.00001 0.00000 0.00001 2.02904 R6 2.51170 0.00000 0.00004 -0.00006 -0.00001 2.51169 R7 6.50176 0.00002 -0.00326 -0.00110 -0.00431 6.49745 R8 2.03038 -0.00001 -0.00001 0.00001 0.00000 2.03038 R9 2.78934 0.00003 0.00015 -0.00002 0.00002 2.78936 R10 2.02912 0.00001 0.00000 0.00001 0.00001 2.02913 R11 2.51163 0.00007 0.00001 0.00006 -0.00001 2.51162 R12 2.03037 0.00000 0.00001 -0.00001 0.00000 2.03037 R13 2.05768 -0.00010 -0.00014 -0.00015 -0.00022 2.05746 R14 2.05868 0.00001 0.00008 -0.00002 0.00005 2.05873 R15 2.84501 -0.00011 -0.00013 -0.00017 -0.00010 2.84492 R16 2.84465 0.00014 0.00016 -0.00007 0.00006 2.84471 R17 2.02838 0.00000 0.00004 -0.00004 -0.00001 2.02837 R18 2.03054 0.00001 -0.00002 0.00003 0.00001 2.03055 R19 2.78929 0.00004 0.00011 0.00004 0.00006 2.78935 R20 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 R21 2.51057 0.00027 0.00004 0.00023 0.00009 2.51067 R22 2.03046 0.00000 0.00001 -0.00001 0.00000 2.03046 A1 1.86730 0.00001 0.00008 0.00000 0.00006 1.86736 A2 1.95437 -0.00001 -0.00052 0.00012 -0.00037 1.95400 A3 1.95451 -0.00002 -0.00046 0.00009 -0.00034 1.95417 A4 1.95014 0.00000 0.00047 -0.00008 0.00043 1.95057 A5 1.95092 0.00000 0.00035 -0.00011 0.00028 1.95121 A6 1.78842 0.00003 0.00007 -0.00002 -0.00006 1.78836 A7 2.15935 0.00002 0.00008 0.00010 0.00013 2.15948 A8 1.91324 0.00002 -0.00002 0.00010 0.00012 1.91337 A9 1.74096 -0.00001 -0.00302 -0.00050 -0.00343 1.73754 A10 2.21059 -0.00004 -0.00006 -0.00020 -0.00025 2.21034 A11 1.46324 -0.00001 -0.00049 0.00018 -0.00043 1.46281 A12 1.52948 0.00001 0.00375 0.00021 0.00396 1.53344 A13 2.20624 0.00000 0.00001 -0.00002 -0.00002 2.20622 A14 1.90496 -0.00004 -0.00003 -0.00012 -0.00011 1.90485 A15 2.17198 0.00004 0.00001 0.00014 0.00014 2.17211 A16 2.16013 0.00001 -0.00001 0.00001 -0.00005 2.16008 A17 1.91331 -0.00002 -0.00007 0.00001 0.00004 1.91335 A18 2.20975 0.00001 0.00008 -0.00002 0.00001 2.20976 A19 1.90483 0.00002 0.00005 0.00002 0.00001 1.90484 A20 2.17225 0.00000 -0.00004 0.00003 0.00002 2.17226 A21 2.20610 -0.00001 -0.00001 -0.00005 -0.00003 2.20607 A22 1.86303 0.00004 -0.00013 0.00021 0.00002 1.86305 A23 1.94778 -0.00006 0.00046 -0.00033 0.00034 1.94812 A24 1.95959 -0.00002 0.00032 0.00005 0.00026 1.95986 A25 1.95290 -0.00003 -0.00043 0.00004 -0.00033 1.95257 A26 1.95327 -0.00002 -0.00029 -0.00001 -0.00034 1.95294 A27 1.78943 0.00009 0.00008 0.00002 0.00004 1.78947 A28 2.38934 -0.00004 0.00100 0.00104 0.00273 2.39208 A29 2.15629 0.00003 0.00013 -0.00011 0.00007 2.15636 A30 1.91212 -0.00009 -0.00009 0.00018 0.00000 1.91212 A31 2.21474 0.00006 -0.00004 -0.00007 -0.00007 2.21467 A32 2.20588 0.00010 0.00007 0.00009 0.00004 2.20592 A33 1.90555 -0.00019 -0.00016 -0.00016 -0.00010 1.90545 A34 2.17176 0.00008 0.00009 0.00007 0.00005 2.17181 A35 2.16116 -0.00009 -0.00010 0.00001 -0.00009 2.16108 A36 1.91248 0.00015 0.00014 -0.00009 0.00004 1.91252 A37 2.20954 -0.00007 -0.00004 0.00008 0.00005 2.20959 A38 1.90520 0.00003 0.00003 0.00005 0.00001 1.90521 A39 2.17239 -0.00002 -0.00004 -0.00005 -0.00006 2.17233 A40 2.20560 -0.00001 0.00001 0.00000 0.00004 2.20564 D1 -1.03895 -0.00001 -0.00087 0.00016 -0.00070 -1.03964 D2 2.10215 -0.00001 -0.00114 0.00019 -0.00098 2.10118 D3 -2.59347 0.00001 0.00181 0.00026 0.00208 -2.59139 D4 1.05553 -0.00001 -0.00080 0.00019 -0.00058 1.05495 D5 -2.08656 -0.00001 -0.00107 0.00022 -0.00085 -2.08741 D6 -0.49900 0.00001 0.00188 0.00029 0.00220 -0.49680 D7 -3.13645 0.00000 -0.00012 0.00001 -0.00007 -3.13652 D8 0.00465 0.00000 -0.00039 0.00003 -0.00035 0.00430 D9 1.59221 0.00002 0.00256 0.00010 0.00270 1.59491 D10 1.03848 0.00000 0.00111 -0.00021 0.00092 1.03939 D11 -2.10225 0.00000 0.00111 -0.00016 0.00096 -2.10129 D12 -1.05664 0.00001 0.00108 -0.00020 0.00088 -1.05576 D13 2.08582 0.00001 0.00108 -0.00015 0.00092 2.08674 D14 3.13589 0.00000 0.00031 -0.00003 0.00027 3.13616 D15 -0.00484 0.00000 0.00031 0.00002 0.00031 -0.00453 D16 -3.14078 0.00000 0.00014 0.00006 0.00024 -3.14055 D17 -0.00291 0.00000 0.00032 -0.00007 0.00027 -0.00264 D18 0.00030 0.00000 -0.00014 0.00009 -0.00005 0.00025 D19 3.13817 0.00000 0.00004 -0.00004 -0.00002 3.13815 D20 1.40565 0.00000 0.00207 0.00051 0.00247 1.40811 D21 -1.73967 0.00000 0.00226 0.00038 0.00250 -1.73717 D22 -0.34860 0.00000 0.00801 0.00187 0.01037 -0.33823 D23 -2.49939 -0.00002 0.00855 0.00173 0.01023 -2.48915 D24 1.56264 0.00002 0.00874 0.00200 0.01109 1.57373 D25 -0.00030 0.00000 -0.00012 0.00008 -0.00006 -0.00036 D26 -3.13782 0.00000 -0.00021 0.00005 -0.00015 -3.13797 D27 3.13766 0.00000 0.00007 -0.00004 -0.00003 3.13763 D28 0.00014 0.00000 -0.00003 -0.00007 -0.00012 0.00002 D29 0.00338 0.00000 -0.00014 -0.00006 -0.00018 0.00321 D30 3.14080 0.00000 -0.00005 -0.00003 -0.00008 3.14072 D31 -3.13732 0.00000 -0.00014 0.00000 -0.00013 -3.13745 D32 0.00010 0.00000 -0.00005 0.00002 -0.00004 0.00006 D33 -2.02986 0.00000 -0.01059 -0.00234 -0.01272 -2.04258 D34 0.10888 -0.00006 -0.01092 -0.00235 -0.01291 0.09598 D35 2.10683 0.00001 -0.01034 -0.00250 -0.01248 2.09435 D36 -1.03337 0.00001 0.00101 -0.00021 0.00075 -1.03262 D37 2.09879 0.00000 0.00102 -0.00013 0.00086 2.09966 D38 1.05300 -0.00001 0.00087 -0.00014 0.00078 1.05378 D39 -2.09802 -0.00002 0.00088 -0.00006 0.00090 -2.09713 D40 -3.13426 0.00001 0.00037 -0.00012 0.00025 -3.13401 D41 -0.00210 -0.00001 0.00037 -0.00004 0.00036 -0.00174 D42 1.05176 0.00002 -0.00103 0.00043 -0.00074 1.05101 D43 -2.09158 0.00002 -0.00125 0.00044 -0.00098 -2.09256 D44 -1.04307 0.00000 -0.00089 0.00013 -0.00071 -1.04378 D45 2.09678 0.00000 -0.00110 0.00014 -0.00095 2.09583 D46 -3.13873 -0.00001 -0.00028 0.00008 -0.00018 -3.13892 D47 0.00111 -0.00001 -0.00050 0.00009 -0.00042 0.00069 D48 -3.14095 0.00000 -0.00022 -0.00009 -0.00032 -3.14128 D49 0.00228 0.00001 -0.00013 -0.00002 -0.00019 0.00209 D50 -0.00919 -0.00001 -0.00021 0.00000 -0.00020 -0.00939 D51 3.13404 0.00000 -0.00013 0.00007 -0.00007 3.13398 D52 -0.00157 -0.00002 -0.00020 0.00008 -0.00009 -0.00166 D53 3.13955 0.00000 0.00003 -0.00008 -0.00004 3.13950 D54 -3.14156 -0.00001 -0.00012 0.00014 0.00004 -3.14152 D55 -0.00044 0.00001 0.00012 -0.00001 0.00009 -0.00036 D56 0.00015 0.00001 0.00045 -0.00010 0.00033 0.00048 D57 -3.14095 0.00000 0.00021 0.00006 0.00028 -3.14067 D58 3.13994 0.00002 0.00022 -0.00009 0.00008 3.14002 D59 -0.00117 0.00000 -0.00002 0.00007 0.00003 -0.00114 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.033978 0.001800 NO RMS Displacement 0.007141 0.001200 NO Predicted change in Energy=-5.579740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755876 -0.932365 0.185943 2 1 0 -0.460980 0.074380 0.479097 3 1 0 -1.838319 -0.989419 0.288512 4 6 0 -0.309558 -1.264779 -1.212844 5 1 0 -0.610307 -0.710858 -2.082094 6 6 0 0.493000 -2.323900 -1.185578 7 1 0 0.964739 -2.788480 -2.031760 8 6 0 -0.060263 -1.984697 1.007718 9 1 0 -0.142921 -2.059094 2.075714 10 6 0 0.649506 -2.776707 0.210575 11 1 0 1.250111 -3.614174 0.514403 12 6 0 -3.617789 -3.978312 -1.637440 13 1 0 -2.857438 -3.380390 -2.137196 14 1 0 -3.410300 -5.019169 -1.883263 15 6 0 -3.619881 -3.742837 -0.150507 16 1 0 -2.769039 -3.920137 0.479376 17 6 0 -4.809019 -3.284247 0.225544 18 1 0 -5.105719 -3.026449 1.225594 19 6 0 -5.012951 -3.575248 -2.033869 20 1 0 -5.382606 -3.613479 -3.041295 21 6 0 -5.684913 -3.180174 -0.957984 22 1 0 -6.702823 -2.837078 -0.932835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089238 0.000000 3 H 1.088787 1.750729 0.000000 4 C 1.505425 2.163086 2.160325 0.000000 5 H 2.283473 2.683021 2.684285 1.073720 0.000000 6 C 2.318864 3.071314 3.064120 1.329128 2.150101 7 H 3.365099 4.066085 4.059239 2.148517 2.607647 8 C 1.505521 2.163287 2.160860 2.347621 3.387057 9 H 2.283959 2.683665 2.685641 3.387229 4.395857 10 C 2.318902 3.071479 3.064269 2.287324 3.333346 11 H 3.365111 4.066265 4.059404 3.306903 4.316503 12 C 4.559941 5.556031 3.976090 4.299760 4.463062 13 H 3.975721 4.952114 3.555194 3.438303 3.489847 14 H 5.294293 6.342197 4.840104 4.915231 5.142085 15 C 4.026720 4.994617 3.308778 4.269376 4.688439 16 H 3.614652 4.613383 3.080873 3.995445 4.639044 17 C 4.686244 5.500010 3.754365 5.137349 5.438447 18 H 4.938339 5.634358 3.962766 5.661503 6.042474 19 C 5.480427 6.352576 4.707256 5.304173 5.252650 20 H 6.245804 7.086316 5.525874 5.881789 5.667461 21 C 5.536842 6.320348 4.598853 5.712104 5.754369 22 H 6.343956 7.030700 5.344992 6.589717 6.554416 6 7 8 9 10 6 C 0.000000 7 H 1.074429 0.000000 8 C 2.287292 3.306830 0.000000 9 H 3.333248 4.316279 1.073771 0.000000 10 C 1.476066 2.264415 1.329093 2.149803 0.000000 11 H 2.264500 2.691868 2.148403 2.607011 1.074425 12 C 4.454194 4.750869 4.860797 5.435588 4.803001 13 H 3.639668 3.869174 4.434256 5.182956 4.263228 14 H 4.794474 4.913144 5.365494 5.925479 5.088694 15 C 4.472197 5.046648 4.135628 4.458733 4.392204 16 H 3.995115 4.639779 3.370836 3.592809 3.614711 17 C 5.570004 6.219123 4.985108 5.166875 5.482091 18 H 6.136202 6.893290 5.156485 5.127167 5.849380 19 C 5.709726 6.029245 6.025796 6.550160 6.143176 20 H 6.295193 6.479859 6.882933 7.486935 6.903711 21 C 6.241123 6.747169 6.076992 6.416683 6.453927 22 H 7.218525 7.746064 6.972510 7.258715 7.440953 11 12 13 14 15 11 H 0.000000 12 C 5.334742 0.000000 13 H 4.894649 1.088762 0.000000 14 H 5.426070 1.089432 1.748066 0.000000 15 C 4.916857 1.505464 2.158616 2.162265 0.000000 16 H 4.030931 2.281374 2.673123 2.683495 1.073369 17 C 6.074977 2.317642 3.066016 3.068132 1.328822 18 H 6.422444 3.364066 4.060591 4.063295 2.148157 19 C 6.761742 1.505355 2.166768 2.162425 2.348571 20 H 7.525684 2.284402 2.692249 2.684585 3.388302 21 C 7.102875 2.317689 3.070056 3.067883 2.287567 22 H 8.120809 3.363974 4.066038 4.062702 3.307108 16 17 18 19 20 16 H 0.000000 17 C 2.151814 0.000000 18 H 2.610669 1.074518 0.000000 19 C 3.386811 2.287186 3.306643 0.000000 20 H 4.395440 3.333112 4.315972 1.073784 0.000000 21 C 3.334047 1.476063 2.264312 1.328587 2.149262 22 H 4.317640 2.264574 2.691731 2.147752 2.606027 21 22 21 C 0.000000 22 H 1.074472 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.073766 0.713546 1.073001 2 1 0 -2.700111 1.128568 1.861598 3 1 0 -1.056971 1.053964 1.261950 4 6 0 -2.158398 -0.788522 1.018833 5 1 0 -1.894299 -1.430476 1.837992 6 6 0 -2.601644 -1.167947 -0.175382 7 1 0 -2.763926 -2.177937 -0.503988 8 6 0 -2.552440 1.115600 -0.296604 9 1 0 -2.632598 2.134633 -0.625435 10 6 0 -2.849122 0.029268 -1.002545 11 1 0 -3.215234 0.005455 -2.012388 12 6 0 1.829847 -0.968581 -0.577855 13 1 0 1.021539 -1.500051 -0.078276 14 1 0 1.986323 -1.463780 -1.535537 15 6 0 1.511093 0.492927 -0.747601 16 1 0 0.658279 0.855041 -1.289544 17 6 0 2.428472 1.223732 -0.123014 18 1 0 2.461941 2.296472 -0.071072 19 6 0 3.087531 -0.934670 0.248690 20 1 0 3.616030 -1.812779 0.569041 21 6 0 3.419938 0.326469 0.502026 22 1 0 4.269962 0.659958 1.068358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6594265 0.5548108 0.5293915 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.1296555065 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001239 -0.000261 0.000291 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606396506 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0006 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 0.000039580 -0.000039335 0.000030717 2 1 -0.000000221 -0.000008529 0.000001963 3 1 0.000004507 -0.000008982 -0.000005359 4 6 -0.000020339 0.000044115 0.000011248 5 1 0.000004161 -0.000011542 -0.000013203 6 6 0.000017317 -0.000033641 -0.000040902 7 1 -0.000006944 0.000012552 -0.000000770 8 6 -0.000067302 0.000073900 0.000051609 9 1 0.000003539 -0.000002258 0.000003582 10 6 0.000024446 -0.000019975 -0.000024577 11 1 -0.000002121 0.000002183 0.000004724 12 6 0.000020215 0.000017023 0.000012174 13 1 -0.000021919 -0.000019831 0.000034867 14 1 -0.000005800 -0.000004301 0.000013601 15 6 0.000415513 -0.000193097 -0.000240138 16 1 0.000009087 0.000000201 -0.000003878 17 6 -0.000370725 0.000199626 0.000220420 18 1 -0.000005208 0.000005879 -0.000000946 19 6 0.000038426 -0.000039670 -0.000112555 20 1 0.000002679 0.000003912 -0.000001872 21 6 -0.000076436 0.000019698 0.000059005 22 1 -0.000002454 0.000002073 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415513 RMS 0.000091036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372939 RMS 0.000057941 Search for a local minimum. Step number 60 out of a maximum of 132 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 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -7.60D-07 DEPred=-5.58D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.16D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00014 0.00066 0.00159 0.00621 0.00796 Eigenvalues --- 0.01165 0.01316 0.01376 0.01718 0.01834 Eigenvalues --- 0.01879 0.02023 0.02165 0.02300 0.03288 Eigenvalues --- 0.03879 0.04935 0.05244 0.05474 0.06097 Eigenvalues --- 0.06348 0.08128 0.08500 0.09119 0.11297 Eigenvalues --- 0.15069 0.15780 0.15880 0.15975 0.16007 Eigenvalues --- 0.16032 0.16036 0.16242 0.18168 0.21728 Eigenvalues --- 0.22683 0.24881 0.28869 0.29287 0.30358 Eigenvalues --- 0.31166 0.31891 0.32290 0.32806 0.33142 Eigenvalues --- 0.34873 0.34954 0.34971 0.35046 0.35118 Eigenvalues --- 0.35150 0.35403 0.35627 0.36282 0.41636 Eigenvalues --- 0.44593 0.49330 0.49914 0.50000 0.50000 Eigenvalues --- 0.50000 0.50579 0.55871 0.57769 0.67851 Eigenvalues --- 1.26488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-4.49246810D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.35201 -1.54446 0.19135 0.13621 -0.13511 Iteration 1 RMS(Cart)= 0.00519614 RMS(Int)= 0.00001756 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00001509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.58498 -0.00001 -0.00042 0.00141 0.00096 -0.58402 Y4 -2.39009 -0.00001 0.00108 0.00164 0.00272 -2.38737 Z4 -2.29194 -0.00001 0.00004 -0.00007 0.00001 -2.29193 X8 -0.11388 0.00000 -0.00304 0.00048 -0.00253 -0.11642 Y8 -3.75053 0.00000 -0.00106 -0.00007 -0.00113 -3.75167 Z8 1.90431 0.00002 -0.00043 -0.00040 -0.00087 1.90344 X15 -6.84058 0.00037 0.00070 -0.00128 -0.00058 -6.84116 Y15 -7.07294 -0.00014 -0.00390 -0.00235 -0.00625 -7.07919 Z15 -0.28442 -0.00014 0.00067 0.00100 0.00173 -0.28269 X17 -9.08773 -0.00036 0.00276 -0.00061 0.00215 -9.08558 Y17 -6.20633 0.00014 0.00388 0.00078 0.00467 -6.20166 Z17 0.42622 0.00013 -0.00028 -0.00053 -0.00086 0.42535 R1 2.05836 -0.00001 0.00001 -0.00001 0.00000 2.05836 R2 2.05751 0.00000 -0.00004 0.00001 -0.00002 2.05749 R3 2.84484 0.00001 -0.00007 0.00003 -0.00001 2.84483 R4 2.84502 -0.00005 -0.00016 -0.00002 -0.00019 2.84484 R5 2.02904 0.00000 0.00001 0.00000 0.00001 2.02905 R6 2.51169 0.00001 -0.00001 0.00003 0.00003 2.51171 R7 6.49745 0.00002 -0.00292 0.00405 0.00114 6.49859 R8 2.03038 -0.00001 0.00000 -0.00002 -0.00002 2.03035 R9 2.78936 0.00002 0.00001 0.00005 0.00007 2.78943 R10 2.02913 0.00000 0.00001 -0.00001 0.00001 2.02914 R11 2.51162 0.00006 0.00002 0.00005 0.00008 2.51170 R12 2.03037 0.00000 -0.00001 0.00001 0.00000 2.03037 R13 2.05746 -0.00003 -0.00009 -0.00002 -0.00010 2.05736 R14 2.05873 0.00000 0.00002 -0.00001 0.00002 2.05875 R15 2.84492 -0.00008 -0.00018 -0.00005 -0.00025 2.84467 R16 2.84471 0.00008 0.00002 0.00002 0.00004 2.84475 R17 2.02837 0.00000 -0.00002 0.00004 0.00001 2.02839 R18 2.03055 0.00000 0.00001 -0.00002 -0.00001 2.03053 R19 2.78935 0.00002 0.00004 0.00004 0.00009 2.78945 R20 2.02916 0.00000 -0.00001 0.00000 0.00000 2.02915 R21 2.51067 0.00017 0.00018 0.00001 0.00021 2.51087 R22 2.03046 0.00000 0.00000 0.00000 0.00001 2.03046 A1 1.86736 0.00001 0.00005 0.00000 0.00005 1.86742 A2 1.95400 0.00000 -0.00007 0.00000 -0.00008 1.95393 A3 1.95417 -0.00001 -0.00010 0.00005 -0.00006 1.95410 A4 1.95057 -0.00001 0.00011 -0.00008 0.00003 1.95059 A5 1.95121 -0.00001 0.00000 -0.00002 -0.00002 1.95118 A6 1.78836 0.00003 0.00000 0.00005 0.00008 1.78843 A7 2.15948 0.00001 0.00015 0.00001 0.00017 2.15965 A8 1.91337 0.00000 0.00008 -0.00006 0.00000 1.91337 A9 1.73754 0.00000 -0.00271 -0.00084 -0.00355 1.73398 A10 2.21034 -0.00001 -0.00023 0.00004 -0.00017 2.21016 A11 1.46281 -0.00001 0.00080 0.00111 0.00193 1.46474 A12 1.53344 0.00000 0.00173 -0.00054 0.00119 1.53463 A13 2.20622 0.00000 -0.00004 -0.00002 -0.00006 2.20616 A14 1.90485 -0.00002 -0.00011 0.00003 -0.00007 1.90478 A15 2.17211 0.00002 0.00015 -0.00001 0.00013 2.17224 A16 2.16008 0.00001 -0.00001 0.00004 0.00004 2.16012 A17 1.91335 -0.00002 0.00001 -0.00001 -0.00003 1.91332 A18 2.20976 0.00000 0.00000 -0.00002 -0.00001 2.20975 A19 1.90484 0.00001 0.00003 -0.00002 0.00002 1.90486 A20 2.17226 0.00000 0.00002 0.00002 0.00004 2.17230 A21 2.20607 -0.00001 -0.00005 0.00000 -0.00005 2.20602 A22 1.86305 0.00003 0.00007 0.00009 0.00016 1.86320 A23 1.94812 -0.00005 0.00014 -0.00027 -0.00013 1.94799 A24 1.95986 -0.00001 0.00015 0.00004 0.00022 1.96008 A25 1.95257 -0.00002 -0.00022 0.00003 -0.00020 1.95237 A26 1.95294 -0.00002 -0.00021 0.00007 -0.00013 1.95280 A27 1.78947 0.00006 0.00006 0.00002 0.00007 1.78955 A28 2.39208 -0.00003 0.00170 0.00070 0.00239 2.39447 A29 2.15636 0.00002 0.00000 -0.00001 -0.00002 2.15634 A30 1.91212 -0.00005 0.00005 0.00002 0.00010 1.91222 A31 2.21467 0.00003 -0.00005 -0.00002 -0.00008 2.21459 A32 2.20592 0.00007 0.00008 0.00002 0.00012 2.20604 A33 1.90545 -0.00012 -0.00016 -0.00005 -0.00024 1.90522 A34 2.17181 0.00005 0.00008 0.00002 0.00012 2.17193 A35 2.16108 -0.00005 -0.00006 0.00004 -0.00001 2.16106 A36 1.91252 0.00009 0.00002 -0.00003 0.00000 1.91252 A37 2.20959 -0.00004 0.00003 -0.00002 0.00002 2.20961 A38 1.90521 0.00002 0.00004 0.00003 0.00007 1.90528 A39 2.17233 -0.00001 -0.00005 0.00001 -0.00004 2.17229 A40 2.20564 -0.00001 0.00001 -0.00004 -0.00003 2.20561 D1 -1.03964 0.00000 -0.00017 0.00009 -0.00007 -1.03972 D2 2.10118 0.00000 -0.00027 0.00019 -0.00008 2.10110 D3 -2.59139 0.00000 0.00062 -0.00070 -0.00008 -2.59147 D4 1.05495 0.00000 -0.00007 0.00003 -0.00004 1.05491 D5 -2.08741 0.00000 -0.00017 0.00013 -0.00004 -2.08745 D6 -0.49680 0.00000 0.00072 -0.00076 -0.00004 -0.49684 D7 -3.13652 0.00000 -0.00001 0.00001 -0.00001 -3.13653 D8 0.00430 0.00000 -0.00012 0.00011 -0.00001 0.00429 D9 1.59491 0.00000 0.00077 -0.00079 -0.00001 1.59490 D10 1.03939 -0.00001 0.00031 -0.00022 0.00009 1.03948 D11 -2.10129 0.00000 0.00028 -0.00020 0.00008 -2.10121 D12 -1.05576 0.00000 0.00032 -0.00024 0.00008 -1.05568 D13 2.08674 0.00000 0.00028 -0.00021 0.00007 2.08681 D14 3.13616 0.00000 0.00019 -0.00017 0.00001 3.13617 D15 -0.00453 0.00000 0.00015 -0.00015 0.00001 -0.00452 D16 -3.14055 0.00000 0.00007 -0.00002 0.00004 -3.14051 D17 -0.00264 0.00000 0.00005 -0.00003 0.00001 -0.00263 D18 0.00025 0.00000 -0.00004 0.00008 0.00004 0.00029 D19 3.13815 0.00000 -0.00006 0.00007 0.00001 3.13816 D20 1.40811 0.00000 0.00232 0.00106 0.00339 1.41150 D21 -1.73717 0.00000 0.00229 0.00105 0.00336 -1.73381 D22 -0.33823 0.00001 0.00773 0.00308 0.01072 -0.32751 D23 -2.48915 -0.00001 0.00733 0.00291 0.01023 -2.47893 D24 1.57373 0.00001 0.00794 0.00292 0.01084 1.58457 D25 -0.00036 0.00000 0.00006 -0.00007 -0.00001 -0.00037 D26 -3.13797 0.00000 -0.00012 0.00011 -0.00001 -3.13799 D27 3.13763 0.00000 0.00003 -0.00007 -0.00004 3.13759 D28 0.00002 0.00000 -0.00014 0.00010 -0.00004 -0.00002 D29 0.00321 0.00000 -0.00013 0.00014 0.00000 0.00321 D30 3.14072 0.00000 0.00005 -0.00004 0.00001 3.14073 D31 -3.13745 0.00000 -0.00017 0.00016 -0.00001 -3.13746 D32 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00006 D33 -2.04258 0.00000 -0.00838 -0.00230 -0.01071 -2.05329 D34 0.09598 -0.00003 -0.00852 -0.00237 -0.01093 0.08505 D35 2.09435 0.00001 -0.00826 -0.00249 -0.01078 2.08357 D36 -1.03262 0.00001 0.00044 -0.00004 0.00041 -1.03221 D37 2.09966 0.00000 0.00045 -0.00021 0.00026 2.09991 D38 1.05378 -0.00001 0.00048 -0.00009 0.00039 1.05417 D39 -2.09713 -0.00001 0.00049 -0.00026 0.00023 -2.09690 D40 -3.13401 0.00000 0.00015 0.00003 0.00017 -3.13384 D41 -0.00174 -0.00001 0.00016 -0.00014 0.00002 -0.00172 D42 1.05101 0.00002 -0.00036 0.00031 -0.00005 1.05096 D43 -2.09256 0.00003 -0.00059 0.00052 -0.00007 -2.09263 D44 -1.04378 0.00000 -0.00041 0.00010 -0.00031 -1.04410 D45 2.09583 0.00000 -0.00064 0.00032 -0.00033 2.09550 D46 -3.13892 -0.00001 -0.00008 0.00002 -0.00006 -3.13897 D47 0.00069 0.00000 -0.00031 0.00024 -0.00007 0.00062 D48 -3.14128 0.00001 -0.00015 0.00016 0.00001 -3.14127 D49 0.00209 0.00001 0.00003 0.00001 0.00004 0.00213 D50 -0.00939 0.00000 -0.00014 -0.00002 -0.00015 -0.00954 D51 3.13398 0.00000 0.00004 -0.00016 -0.00013 3.13385 D52 -0.00166 -0.00001 -0.00023 0.00014 -0.00009 -0.00175 D53 3.13950 0.00000 -0.00009 0.00002 -0.00007 3.13944 D54 -3.14152 -0.00001 -0.00006 0.00000 -0.00006 -3.14158 D55 -0.00036 0.00000 0.00008 -0.00012 -0.00004 -0.00040 D56 0.00048 0.00001 0.00033 -0.00024 0.00010 0.00058 D57 -3.14067 0.00000 0.00018 -0.00011 0.00008 -3.14060 D58 3.14002 0.00001 0.00010 -0.00001 0.00008 3.14010 D59 -0.00114 0.00000 -0.00005 0.00011 0.00006 -0.00108 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.023592 0.001800 NO RMS Displacement 0.005202 0.001200 NO Predicted change in Energy=-2.793581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759464 -0.934586 0.185492 2 1 0 -0.468909 0.072852 0.480594 3 1 0 -1.841875 -0.995869 0.285802 4 6 0 -0.309051 -1.263341 -1.212839 5 1 0 -0.610055 -0.709468 -2.082039 6 6 0 0.497501 -2.319437 -1.185419 7 1 0 0.972717 -2.780961 -2.031314 8 6 0 -0.061605 -1.985298 1.007256 9 1 0 -0.146178 -2.061475 2.074981 10 6 0 0.652840 -2.773539 0.210484 11 1 0 1.255984 -3.609123 0.514473 12 6 0 -3.616890 -3.980603 -1.636552 13 1 0 -2.852599 -3.386303 -2.134503 14 1 0 -3.414402 -5.022415 -1.882539 15 6 0 -3.620187 -3.746146 -0.149592 16 1 0 -2.771186 -3.927983 0.481493 17 6 0 -4.807880 -3.281776 0.225087 18 1 0 -5.104906 -3.023166 1.224823 19 6 0 -5.009383 -3.570324 -2.035047 20 1 0 -5.377510 -3.606014 -3.043123 21 6 0 -5.681244 -3.172659 -0.959919 22 1 0 -6.697505 -2.824594 -0.936255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089238 0.000000 3 H 1.088775 1.750755 0.000000 4 C 1.505417 2.163026 2.160327 0.000000 5 H 2.283571 2.683101 2.684414 1.073726 0.000000 6 C 2.318872 3.071253 3.064148 1.329142 2.150026 7 H 3.365082 4.065983 4.059249 2.148488 2.607456 8 C 1.505423 2.163158 2.160747 2.347610 3.387076 9 H 2.283893 2.683575 2.685529 3.387227 4.395898 10 C 2.318831 3.071356 3.064211 2.287309 3.333310 11 H 3.365027 4.066121 4.059325 3.306907 4.316477 12 C 4.556638 5.551810 3.969227 4.301726 4.465405 13 H 3.971713 4.948380 3.548748 3.438905 3.492450 14 H 5.294884 6.342088 4.836075 4.921620 5.148367 15 C 4.025033 4.991236 3.303935 4.272989 4.692191 16 H 3.618711 4.615968 3.082078 4.004146 4.647690 17 C 4.679801 5.490490 3.745162 5.136260 5.437033 18 H 4.932064 5.624205 3.954626 5.660337 6.040880 19 C 5.471720 6.341695 4.695452 5.300124 5.247933 20 H 6.235931 7.074249 5.513195 5.875996 5.660591 21 C 5.526740 6.306889 4.585955 5.707006 5.748340 22 H 6.331728 7.014133 5.330553 6.582275 6.545504 6 7 8 9 10 6 C 0.000000 7 H 1.074417 0.000000 8 C 2.287372 3.306933 0.000000 9 H 3.333328 4.316392 1.073775 0.000000 10 C 1.476104 2.264516 1.329135 2.149841 0.000000 11 H 2.264557 2.692048 2.148414 2.607002 1.074426 12 C 4.459956 4.760196 4.859117 5.431792 4.806156 13 H 3.641721 3.874290 4.429798 5.176837 4.261754 14 H 4.805731 4.928799 5.368076 5.925405 5.097121 15 C 4.479262 5.056404 4.135504 4.455960 4.397087 16 H 4.006286 4.652597 3.375246 3.593567 3.623554 17 C 5.573390 6.225548 4.981944 5.161657 5.484339 18 H 6.139338 6.899173 5.153581 5.122168 5.851738 19 C 5.710723 6.033956 6.020666 6.543678 6.143130 20 H 6.294608 6.483043 6.876855 7.479801 6.902470 21 C 6.241452 6.751037 6.071239 6.409547 6.453662 22 H 7.217019 7.748119 6.965402 7.250501 7.439434 11 12 13 14 15 11 H 0.000000 12 C 5.339457 0.000000 13 H 4.893585 1.088710 0.000000 14 H 5.436503 1.089442 1.748134 0.000000 15 C 4.923089 1.505334 2.158367 2.162016 0.000000 16 H 4.039908 2.281248 2.672728 2.683310 1.073376 17 C 6.079584 2.317868 3.066221 3.068174 1.329149 18 H 6.427197 3.364275 4.060767 4.063312 2.148513 19 C 6.764346 1.505378 2.166904 2.162358 2.348557 20 H 7.527266 2.284413 2.692404 2.684574 3.388265 21 C 7.105593 2.317793 3.070264 3.067800 2.287678 22 H 8.122689 3.364069 4.066278 4.062590 3.307262 16 17 18 19 20 16 H 0.000000 17 C 2.152080 0.000000 18 H 2.611031 1.074512 0.000000 19 C 3.386800 2.287371 3.306851 0.000000 20 H 4.395395 3.333287 4.316178 1.073782 0.000000 21 C 3.334159 1.476113 2.264423 1.328697 2.149370 22 H 4.317806 2.264600 2.691851 2.147839 2.606127 21 22 21 C 0.000000 22 H 1.074474 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.067581 0.712718 1.072654 2 1 0 -2.689960 1.129834 1.863284 3 1 0 -1.049028 1.049664 1.258257 4 6 0 -2.157556 -0.789043 1.018808 5 1 0 -1.892993 -1.432038 1.837008 6 6 0 -2.606066 -1.166971 -0.173932 7 1 0 -2.772918 -2.176413 -0.501894 8 6 0 -2.549346 1.116477 -0.295257 9 1 0 -2.627061 2.135791 -0.623816 10 6 0 -2.852128 0.031164 -1.000254 11 1 0 -3.221647 0.008704 -2.008889 12 6 0 1.830565 -0.967807 -0.583621 13 1 0 1.019432 -1.499720 -0.089232 14 1 0 1.991545 -1.460945 -1.541631 15 6 0 1.513468 0.494090 -0.751951 16 1 0 0.663375 0.857749 -1.297139 17 6 0 2.428415 1.223411 -0.121396 18 1 0 2.462244 2.296019 -0.067126 19 6 0 3.084301 -0.936371 0.249038 20 1 0 3.610675 -1.815472 0.570161 21 6 0 3.416335 0.324147 0.506495 22 1 0 4.263890 0.655923 1.077520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6571906 0.5550510 0.5297052 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.1351547390 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000571 -0.000108 0.000269 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=250284070. 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(RHF) = -385.606396831 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0006 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 0.000011627 0.000013315 0.000010364 2 1 -0.000006473 -0.000002256 0.000002261 3 1 0.000001215 -0.000002035 -0.000005278 4 6 -0.000002905 0.000015630 -0.000008374 5 1 -0.000005615 -0.000000084 0.000001731 6 6 -0.000004818 -0.000018014 0.000008490 7 1 0.000000097 0.000000325 0.000000472 8 6 -0.000007452 0.000002294 0.000016359 9 1 0.000002961 -0.000002069 -0.000000667 10 6 0.000006497 0.000000502 -0.000005300 11 1 -0.000001626 0.000000752 -0.000000344 12 6 -0.000029114 -0.000017501 0.000007571 13 1 -0.000008680 -0.000002367 -0.000003962 14 1 0.000003862 0.000003457 -0.000002707 15 6 0.000076730 -0.000039465 -0.000032246 16 1 0.000002086 -0.000000968 0.000000250 17 6 -0.000038057 0.000051134 0.000018841 18 1 0.000000315 0.000002501 -0.000003106 19 6 0.000001019 0.000004391 -0.000001224 20 1 -0.000002203 0.000001398 0.000001920 21 6 0.000000493 -0.000012099 -0.000002609 22 1 0.000000040 0.000001159 -0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076730 RMS 0.000015647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057370 RMS 0.000009509 Search for a local minimum. Step number 61 out of a maximum of 132 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -3.25D-07 DEPred=-2.79D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.87D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00013 0.00056 0.00149 0.00631 0.00806 Eigenvalues --- 0.01180 0.01315 0.01370 0.01721 0.01834 Eigenvalues --- 0.01879 0.02023 0.02174 0.02307 0.03304 Eigenvalues --- 0.03872 0.04951 0.05208 0.05421 0.06096 Eigenvalues --- 0.06341 0.08128 0.08417 0.09113 0.11253 Eigenvalues --- 0.15091 0.15770 0.15876 0.15972 0.16013 Eigenvalues --- 0.16024 0.16034 0.16263 0.18045 0.21803 Eigenvalues --- 0.22654 0.25079 0.28732 0.29251 0.30350 Eigenvalues --- 0.30985 0.31905 0.32178 0.32569 0.33113 Eigenvalues --- 0.34872 0.34958 0.34968 0.35038 0.35111 Eigenvalues --- 0.35152 0.35356 0.35641 0.36262 0.42021 Eigenvalues --- 0.44657 0.49369 0.49919 0.50000 0.50000 Eigenvalues --- 0.50000 0.50713 0.56393 0.57413 0.67806 Eigenvalues --- 1.22470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.56544774D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24043 -0.40200 0.14505 0.04789 -0.03137 Iteration 1 RMS(Cart)= 0.00066716 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.58402 -0.00002 0.00019 0.00048 0.00067 -0.58336 Y4 -2.38737 -0.00001 0.00014 0.00067 0.00081 -2.38655 Z4 -2.29193 0.00000 -0.00002 -0.00004 -0.00005 -2.29199 X8 -0.11642 0.00000 0.00033 -0.00042 -0.00009 -0.11650 Y8 -3.75167 0.00000 0.00010 -0.00019 -0.00009 -3.75176 Z8 1.90344 0.00001 0.00003 -0.00023 -0.00021 1.90322 X15 -6.84116 0.00006 -0.00022 -0.00033 -0.00055 -6.84171 Y15 -7.07919 -0.00002 -0.00013 -0.00123 -0.00137 -7.08056 Z15 -0.28269 -0.00002 0.00005 0.00037 0.00043 -0.28226 X17 -9.08558 -0.00004 -0.00030 0.00027 -0.00002 -9.08560 Y17 -6.20166 0.00003 -0.00011 0.00075 0.00065 -6.20101 Z17 0.42535 0.00002 -0.00006 -0.00010 -0.00016 0.42519 R1 2.05836 0.00000 -0.00001 0.00000 -0.00001 2.05835 R2 2.05749 0.00000 0.00001 -0.00001 0.00000 2.05749 R3 2.84483 0.00001 0.00002 0.00001 0.00004 2.84486 R4 2.84484 0.00000 -0.00003 0.00002 -0.00001 2.84482 R5 2.02905 0.00000 0.00000 0.00000 0.00000 2.02904 R6 2.51171 0.00001 0.00001 0.00000 0.00000 2.51172 R7 6.49859 0.00003 0.00064 0.00111 0.00175 6.50034 R8 2.03035 0.00000 0.00000 0.00001 0.00000 2.03036 R9 2.78943 0.00000 0.00001 -0.00003 -0.00001 2.78942 R10 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R11 2.51170 0.00000 0.00002 0.00000 0.00002 2.51172 R12 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 R13 2.05736 0.00001 0.00004 0.00002 0.00007 2.05743 R14 2.05875 0.00000 -0.00001 0.00000 -0.00001 2.05874 R15 2.84467 -0.00001 -0.00004 0.00003 -0.00002 2.84465 R16 2.84475 0.00001 0.00000 0.00000 0.00000 2.84475 R17 2.02839 0.00000 0.00001 0.00000 0.00001 2.02839 R18 2.03053 0.00000 0.00000 0.00000 -0.00001 2.03053 R19 2.78945 0.00000 0.00001 0.00001 0.00002 2.78947 R20 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 R21 2.51087 0.00000 0.00004 -0.00004 0.00000 2.51087 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 A1 1.86742 0.00000 0.00000 -0.00001 -0.00001 1.86740 A2 1.95393 0.00000 0.00007 0.00001 0.00009 1.95401 A3 1.95410 0.00000 0.00007 -0.00001 0.00006 1.95417 A4 1.95059 0.00000 -0.00010 0.00000 -0.00010 1.95049 A5 1.95118 0.00000 -0.00008 0.00003 -0.00005 1.95113 A6 1.78843 0.00000 0.00003 -0.00002 0.00002 1.78845 A7 2.15965 0.00000 0.00002 -0.00001 0.00001 2.15966 A8 1.91337 0.00000 -0.00003 0.00002 -0.00002 1.91335 A9 1.73398 0.00001 0.00010 -0.00019 -0.00009 1.73390 A10 2.21016 0.00001 0.00001 0.00000 0.00001 2.21017 A11 1.46474 0.00000 0.00011 0.00065 0.00076 1.46550 A12 1.53463 -0.00001 -0.00027 -0.00057 -0.00085 1.53378 A13 2.20616 0.00000 -0.00001 0.00000 -0.00001 2.20615 A14 1.90478 0.00000 0.00001 -0.00001 0.00000 1.90478 A15 2.17224 0.00000 0.00000 0.00000 0.00001 2.17225 A16 2.16012 0.00000 0.00002 0.00000 0.00003 2.16014 A17 1.91332 0.00000 -0.00002 0.00000 -0.00002 1.91330 A18 2.20975 0.00000 0.00000 -0.00001 -0.00001 2.20974 A19 1.90486 0.00000 0.00000 0.00001 0.00002 1.90488 A20 2.17230 0.00000 0.00000 -0.00001 -0.00001 2.17229 A21 2.20602 0.00000 -0.00001 0.00000 -0.00001 2.20601 A22 1.86320 0.00001 0.00003 -0.00003 -0.00001 1.86320 A23 1.94799 -0.00002 -0.00009 0.00001 -0.00008 1.94791 A24 1.96008 0.00000 -0.00001 0.00000 0.00000 1.96008 A25 1.95237 0.00000 0.00002 0.00002 0.00005 1.95242 A26 1.95280 0.00000 0.00004 -0.00003 0.00001 1.95282 A27 1.78955 0.00002 0.00001 0.00002 0.00003 1.78957 A28 2.39447 -0.00001 0.00002 0.00033 0.00036 2.39483 A29 2.15634 0.00001 -0.00002 0.00004 0.00001 2.15635 A30 1.91222 -0.00002 0.00003 -0.00005 -0.00001 1.91220 A31 2.21459 0.00001 -0.00001 0.00001 0.00000 2.21459 A32 2.20604 0.00001 0.00002 -0.00001 0.00001 2.20605 A33 1.90522 -0.00001 -0.00004 0.00002 -0.00002 1.90520 A34 2.17193 0.00001 0.00002 -0.00001 0.00001 2.17194 A35 2.16106 0.00000 0.00002 0.00001 0.00003 2.16109 A36 1.91252 0.00001 -0.00001 0.00000 -0.00001 1.91251 A37 2.20961 -0.00001 -0.00001 -0.00001 -0.00002 2.20959 A38 1.90528 0.00001 0.00001 0.00000 0.00002 1.90530 A39 2.17229 0.00000 0.00000 0.00001 0.00001 2.17230 A40 2.20561 -0.00001 -0.00002 -0.00001 -0.00003 2.20558 D1 -1.03972 0.00000 0.00016 -0.00003 0.00013 -1.03958 D2 2.10110 0.00000 0.00022 0.00000 0.00021 2.10132 D3 -2.59147 0.00000 -0.00005 -0.00068 -0.00073 -2.59220 D4 1.05491 0.00000 0.00014 -0.00003 0.00011 1.05502 D5 -2.08745 0.00000 0.00020 -0.00001 0.00019 -2.08727 D6 -0.49684 0.00000 -0.00007 -0.00069 -0.00076 -0.49760 D7 -3.13653 0.00000 0.00002 -0.00001 0.00001 -3.13653 D8 0.00429 0.00000 0.00008 0.00001 0.00009 0.00438 D9 1.59490 0.00000 -0.00018 -0.00067 -0.00085 1.59404 D10 1.03948 0.00000 -0.00018 0.00001 -0.00018 1.03930 D11 -2.10121 0.00000 -0.00021 0.00001 -0.00020 -2.10142 D12 -1.05568 0.00000 -0.00017 0.00000 -0.00017 -1.05585 D13 2.08681 0.00000 -0.00020 0.00001 -0.00020 2.08661 D14 3.13617 0.00000 -0.00004 0.00001 -0.00004 3.13614 D15 -0.00452 0.00000 -0.00007 0.00001 -0.00006 -0.00458 D16 -3.14051 0.00000 -0.00005 0.00003 -0.00002 -3.14053 D17 -0.00263 0.00000 -0.00007 -0.00002 -0.00009 -0.00272 D18 0.00029 0.00000 0.00002 0.00005 0.00006 0.00035 D19 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D20 1.41150 -0.00001 -0.00005 0.00043 0.00037 1.41187 D21 -1.73381 -0.00001 -0.00007 0.00038 0.00031 -1.73350 D22 -0.32751 0.00000 -0.00006 0.00181 0.00174 -0.32578 D23 -2.47893 0.00000 -0.00010 0.00174 0.00163 -2.47729 D24 1.58457 -0.00001 -0.00016 0.00173 0.00158 1.58615 D25 -0.00037 0.00000 0.00002 0.00003 0.00005 -0.00032 D26 -3.13799 0.00000 0.00002 -0.00001 0.00001 -3.13798 D27 3.13759 0.00000 0.00000 -0.00002 -0.00002 3.13758 D28 -0.00002 0.00000 0.00000 -0.00006 -0.00005 -0.00008 D29 0.00321 0.00000 0.00004 -0.00002 0.00001 0.00322 D30 3.14073 0.00000 0.00003 0.00002 0.00005 3.14078 D31 -3.13746 0.00000 0.00001 -0.00002 -0.00001 -3.13747 D32 0.00006 0.00000 0.00000 0.00002 0.00003 0.00009 D33 -2.05329 0.00000 0.00029 -0.00194 -0.00165 -2.05493 D34 0.08505 -0.00001 0.00028 -0.00193 -0.00164 0.08341 D35 2.08357 0.00000 0.00023 -0.00189 -0.00166 2.08191 D36 -1.03221 0.00000 -0.00006 0.00009 0.00003 -1.03217 D37 2.09991 0.00000 -0.00013 0.00002 -0.00011 2.09980 D38 1.05417 0.00000 -0.00007 0.00007 0.00000 1.05417 D39 -2.09690 -0.00001 -0.00014 0.00000 -0.00014 -2.09703 D40 -3.13384 0.00000 -0.00001 0.00007 0.00006 -3.13378 D41 -0.00172 0.00000 -0.00008 0.00000 -0.00008 -0.00180 D42 1.05096 0.00001 0.00014 -0.00003 0.00011 1.05107 D43 -2.09263 0.00001 0.00018 -0.00008 0.00009 -2.09254 D44 -1.04410 0.00000 0.00008 0.00003 0.00011 -1.04398 D45 2.09550 0.00000 0.00012 -0.00002 0.00009 2.09559 D46 -3.13897 0.00000 0.00003 0.00000 0.00003 -3.13894 D47 0.00062 0.00000 0.00007 -0.00006 0.00001 0.00063 D48 -3.14127 0.00000 0.00008 0.00002 0.00010 -3.14117 D49 0.00213 0.00001 0.00007 0.00005 0.00012 0.00225 D50 -0.00954 0.00000 0.00000 -0.00005 -0.00005 -0.00959 D51 3.13385 0.00000 -0.00001 -0.00002 -0.00003 3.13382 D52 -0.00175 -0.00001 -0.00002 -0.00009 -0.00011 -0.00186 D53 3.13944 0.00000 -0.00001 -0.00004 -0.00005 3.13939 D54 -3.14158 0.00000 -0.00003 -0.00006 -0.00009 3.14151 D55 -0.00040 0.00000 -0.00003 -0.00001 -0.00003 -0.00043 D56 0.00058 0.00001 -0.00003 0.00009 0.00005 0.00063 D57 -3.14060 0.00000 -0.00004 0.00003 -0.00001 -3.14061 D58 3.14010 0.00001 0.00000 0.00003 0.00003 3.14014 D59 -0.00108 0.00000 -0.00001 -0.00002 -0.00003 -0.00110 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003114 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-2.009952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759113 -0.934276 0.185513 2 1 0 -0.468415 0.073042 0.480863 3 1 0 -1.841552 -0.995364 0.285652 4 6 0 -0.308699 -1.262910 -1.212866 5 1 0 -0.609459 -0.708779 -2.081983 6 6 0 0.497431 -2.319335 -1.185578 7 1 0 0.972531 -2.780881 -2.031528 8 6 0 -0.061652 -1.985346 1.007143 9 1 0 -0.146291 -2.061689 2.074850 10 6 0 0.652547 -2.773709 0.210254 11 1 0 1.255357 -3.609574 0.514124 12 6 0 -3.617042 -3.981433 -1.636299 13 1 0 -2.852146 -3.387696 -2.134071 14 1 0 -3.415267 -5.023394 -1.882220 15 6 0 -3.620479 -3.746870 -0.149365 16 1 0 -2.771746 -3.929274 0.481922 17 6 0 -4.807893 -3.281434 0.225000 18 1 0 -5.104922 -3.022411 1.224624 19 6 0 -5.009116 -3.570101 -2.035165 20 1 0 -5.377063 -3.605600 -3.043313 21 6 0 -5.680909 -3.171814 -0.960226 22 1 0 -6.696903 -2.822947 -0.936858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089232 0.000000 3 H 1.088776 1.750743 0.000000 4 C 1.505436 2.163099 2.160272 0.000000 5 H 2.283590 2.683155 2.684378 1.073723 0.000000 6 C 2.318875 3.071376 3.064027 1.329144 2.150032 7 H 3.365087 4.066117 4.059120 2.148487 2.607459 8 C 1.505416 2.163190 2.160708 2.347634 3.387096 9 H 2.283901 2.683586 2.685551 3.387256 4.395924 10 C 2.318817 3.071446 3.064103 2.287309 3.333309 11 H 3.365011 4.066222 4.059204 3.306902 4.316471 12 C 4.557623 5.552927 3.970249 4.302883 4.467041 13 H 3.972470 4.949420 3.549593 3.439833 3.494131 14 H 5.296372 6.343639 4.837487 4.923418 5.150570 15 C 4.026194 4.992436 3.305239 4.274222 4.693746 16 H 3.620575 4.617777 3.084090 4.006046 4.649805 17 C 4.680099 5.490814 3.745527 5.136598 5.437607 18 H 4.932151 5.624251 3.954766 5.660473 6.041170 19 C 5.471883 6.341991 4.695628 5.300304 5.248461 20 H 6.235924 7.074393 5.513182 5.875972 5.660899 21 C 5.526606 6.306815 4.585827 5.706872 5.748434 22 H 6.331204 7.013611 5.330012 6.581720 6.545074 6 7 8 9 10 6 C 0.000000 7 H 1.074418 0.000000 8 C 2.287389 3.306951 0.000000 9 H 3.333339 4.316403 1.073774 0.000000 10 C 1.476098 2.264514 1.329145 2.149845 0.000000 11 H 2.264543 2.692037 2.148417 2.606997 1.074424 12 C 4.460338 4.760432 4.859316 5.431773 4.806012 13 H 3.641524 3.873873 4.429522 5.176384 4.260952 14 H 4.806917 4.929902 5.368881 5.925901 5.097709 15 C 4.479819 5.056818 4.135907 4.456113 4.397172 16 H 4.007491 4.653584 3.376289 3.594205 3.624213 17 C 5.573314 6.225413 4.981806 5.161419 5.484013 18 H 6.139198 6.899007 5.153385 5.121903 5.851431 19 C 5.710366 6.033489 6.020339 6.543286 6.142522 20 H 6.294072 6.482378 6.876410 7.479320 6.901734 21 C 6.240945 6.750466 6.070775 6.409061 6.452998 22 H 7.216227 7.747276 6.964717 7.249856 7.438596 11 12 13 14 15 11 H 0.000000 12 C 5.338808 0.000000 13 H 4.892212 1.088745 0.000000 14 H 5.436550 1.089437 1.748154 0.000000 15 C 4.922686 1.505326 2.158332 2.162039 0.000000 16 H 4.039901 2.281251 2.672674 2.683353 1.073379 17 C 6.079002 2.317879 3.066179 3.068258 1.329185 18 H 6.426719 3.364282 4.060698 4.063416 2.148548 19 C 6.763435 1.505376 2.166928 2.162362 2.348574 20 H 7.526245 2.284428 2.692473 2.684571 3.388285 21 C 7.104726 2.317781 3.070248 3.067826 2.287697 22 H 8.121734 3.364053 4.066254 4.062612 3.307290 16 17 18 19 20 16 H 0.000000 17 C 2.152115 0.000000 18 H 2.611075 1.074508 0.000000 19 C 3.386821 2.287392 3.306867 0.000000 20 H 4.395420 3.333303 4.316185 1.073782 0.000000 21 C 3.334182 1.476122 2.264433 1.328695 2.149359 22 H 4.317842 2.264616 2.691877 2.147822 2.606084 21 22 21 C 0.000000 22 H 1.074475 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.068000 0.713053 1.072546 2 1 0 -2.690550 1.130553 1.862833 3 1 0 -1.049457 1.049927 1.258337 4 6 0 -2.158008 -0.788743 1.019210 5 1 0 -1.893800 -1.431454 1.837744 6 6 0 -2.605957 -1.167071 -0.173616 7 1 0 -2.772676 -2.176626 -0.501303 8 6 0 -2.549208 1.116353 -0.295688 9 1 0 -2.626792 2.135548 -0.624647 10 6 0 -2.851679 0.030782 -1.000438 11 1 0 -3.220741 0.007970 -2.009229 12 6 0 1.830976 -0.967808 -0.584141 13 1 0 1.019390 -1.499676 -0.090369 14 1 0 1.992695 -1.460993 -1.541997 15 6 0 1.513995 0.494077 -0.752721 16 1 0 0.664311 0.857738 -1.298551 17 6 0 2.428394 1.223411 -0.121311 18 1 0 2.462123 2.296010 -0.066901 19 6 0 3.084035 -0.936397 0.249535 20 1 0 3.610180 -1.815490 0.571057 21 6 0 3.415847 0.324116 0.507291 22 1 0 4.262942 0.655855 1.079023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6563668 0.5550353 0.5297238 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.1254808197 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000047 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.606396869 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0006 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 0.000003500 0.000011834 -0.000001194 2 1 -0.000002141 -0.000001139 -0.000000032 3 1 -0.000002083 -0.000001425 -0.000001371 4 6 -0.000004309 0.000011345 0.000006672 5 1 -0.000006317 0.000000653 0.000000882 6 6 -0.000000374 -0.000008366 0.000006122 7 1 -0.000001106 -0.000001200 0.000001387 8 6 0.000003662 -0.000007476 0.000001294 9 1 0.000001360 -0.000000951 -0.000000337 10 6 -0.000000943 0.000002110 0.000005084 11 1 0.000000486 -0.000000403 0.000000704 12 6 -0.000006104 -0.000006111 -0.000007102 13 1 -0.000025923 -0.000014123 0.000003244 14 1 0.000003882 0.000000436 -0.000002345 15 6 0.000037489 -0.000013712 -0.000017710 16 1 -0.000000444 -0.000000024 -0.000001300 17 6 -0.000005783 0.000026358 -0.000002327 18 1 -0.000000531 0.000001395 -0.000000261 19 6 0.000002319 0.000001855 0.000004802 20 1 0.000000297 -0.000000329 0.000001269 21 6 0.000002671 -0.000001651 0.000002027 22 1 0.000000392 0.000000924 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037489 RMS 0.000008109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026926 RMS 0.000005593 Search for a local minimum. Step number 62 out of a maximum of 132 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -3.87D-08 DEPred=-2.01D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 5.23D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00012 0.00045 0.00160 0.00589 0.00679 Eigenvalues --- 0.00840 0.01316 0.01342 0.01707 0.01834 Eigenvalues --- 0.01881 0.01960 0.02167 0.02296 0.03373 Eigenvalues --- 0.03876 0.04951 0.05111 0.05325 0.06099 Eigenvalues --- 0.06329 0.08124 0.08181 0.09184 0.11138 Eigenvalues --- 0.15221 0.15769 0.15887 0.15963 0.15976 Eigenvalues --- 0.16017 0.16047 0.16259 0.18174 0.20656 Eigenvalues --- 0.21943 0.23135 0.28398 0.29217 0.29970 Eigenvalues --- 0.30644 0.31775 0.31893 0.32516 0.33146 Eigenvalues --- 0.34865 0.34932 0.34970 0.35033 0.35100 Eigenvalues --- 0.35157 0.35326 0.35616 0.36392 0.41181 Eigenvalues --- 0.44437 0.49269 0.49970 0.50000 0.50000 Eigenvalues --- 0.50000 0.50684 0.55990 0.61138 0.67580 Eigenvalues --- 1.26565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-7.60687871D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.83542 -0.73824 -0.26056 0.18418 -0.02080 Iteration 1 RMS(Cart)= 0.00084430 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.58336 -0.00002 0.00058 -0.00001 0.00057 -0.58278 Y4 -2.38655 -0.00001 0.00061 0.00020 0.00080 -2.38575 Z4 -2.29199 0.00000 -0.00002 -0.00002 -0.00004 -2.29203 X8 -0.11650 0.00000 0.00038 -0.00064 -0.00026 -0.11677 Y8 -3.75176 0.00000 0.00011 -0.00021 -0.00010 -3.75187 Z8 1.90322 0.00001 -0.00009 -0.00011 -0.00020 1.90302 X15 -6.84171 0.00003 -0.00064 0.00010 -0.00055 -6.84226 Y15 -7.08056 -0.00001 -0.00099 -0.00061 -0.00161 -7.08217 Z15 -0.28226 -0.00001 0.00024 0.00013 0.00037 -0.28189 X17 -9.08560 0.00000 -0.00032 0.00055 0.00023 -9.08537 Y17 -6.20101 0.00002 0.00028 0.00063 0.00091 -6.20010 Z17 0.42519 0.00001 -0.00013 0.00000 -0.00013 0.42506 R1 2.05835 0.00000 -0.00001 0.00000 -0.00001 2.05834 R2 2.05749 0.00000 0.00001 0.00001 0.00001 2.05750 R3 2.84486 0.00000 0.00004 -0.00002 0.00002 2.84488 R4 2.84482 0.00001 -0.00001 0.00002 0.00001 2.84484 R5 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 R6 2.51172 0.00001 0.00001 0.00000 0.00001 2.51173 R7 6.50034 0.00003 0.00172 -0.00017 0.00155 6.50189 R8 2.03036 0.00000 0.00000 0.00000 0.00000 2.03036 R9 2.78942 0.00000 0.00000 0.00001 0.00000 2.78942 R10 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R11 2.51172 -0.00001 0.00002 -0.00002 0.00000 2.51172 R12 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 R13 2.05743 -0.00001 0.00006 -0.00006 0.00001 2.05744 R14 2.05874 0.00000 -0.00001 0.00001 0.00000 2.05874 R15 2.84465 -0.00001 -0.00002 0.00002 0.00000 2.84466 R16 2.84475 0.00000 0.00000 0.00000 -0.00001 2.84474 R17 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02839 R18 2.03053 0.00000 -0.00001 0.00001 0.00000 2.03052 R19 2.78947 -0.00001 0.00002 -0.00001 0.00000 2.78947 R20 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 R21 2.51087 0.00000 0.00000 0.00000 -0.00001 2.51086 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 A1 1.86740 0.00000 -0.00001 0.00001 0.00000 1.86740 A2 1.95401 0.00000 0.00009 -0.00002 0.00007 1.95408 A3 1.95417 0.00000 0.00007 0.00000 0.00007 1.95424 A4 1.95049 0.00000 -0.00011 0.00003 -0.00009 1.95040 A5 1.95113 0.00000 -0.00005 -0.00001 -0.00006 1.95107 A6 1.78845 0.00000 0.00002 -0.00001 0.00001 1.78846 A7 2.15966 0.00000 0.00000 -0.00003 -0.00003 2.15963 A8 1.91335 0.00000 -0.00003 0.00001 -0.00002 1.91334 A9 1.73390 0.00001 0.00012 -0.00016 -0.00004 1.73386 A10 2.21017 0.00001 0.00003 0.00002 0.00004 2.21022 A11 1.46550 0.00000 0.00051 0.00031 0.00083 1.46633 A12 1.53378 0.00000 -0.00077 -0.00022 -0.00100 1.53278 A13 2.20615 0.00000 -0.00001 0.00001 0.00000 2.20615 A14 1.90478 0.00000 0.00001 0.00000 0.00001 1.90479 A15 2.17225 0.00000 0.00000 0.00000 -0.00001 2.17224 A16 2.16014 0.00000 0.00003 -0.00001 0.00002 2.16016 A17 1.91330 0.00000 -0.00002 0.00001 -0.00001 1.91329 A18 2.20974 0.00000 -0.00001 0.00000 -0.00001 2.20973 A19 1.90488 0.00000 0.00001 -0.00001 0.00000 1.90488 A20 2.17229 0.00000 -0.00001 0.00001 0.00000 2.17229 A21 2.20601 0.00000 -0.00001 0.00000 0.00000 2.20601 A22 1.86320 0.00000 0.00000 0.00003 0.00003 1.86323 A23 1.94791 -0.00001 -0.00011 -0.00007 -0.00018 1.94773 A24 1.96008 0.00000 -0.00001 0.00001 0.00000 1.96008 A25 1.95242 0.00000 0.00005 0.00002 0.00008 1.95250 A26 1.95282 0.00000 0.00003 0.00003 0.00006 1.95288 A27 1.78957 0.00001 0.00002 -0.00002 0.00001 1.78958 A28 2.39483 -0.00001 0.00024 0.00029 0.00054 2.39537 A29 2.15635 0.00000 0.00001 0.00000 0.00001 2.15636 A30 1.91220 -0.00001 -0.00001 0.00000 -0.00001 1.91220 A31 2.21459 0.00001 0.00000 -0.00001 -0.00001 2.21458 A32 2.20605 0.00000 0.00001 0.00000 0.00001 2.20606 A33 1.90520 0.00000 -0.00002 0.00001 -0.00001 1.90518 A34 2.17194 0.00000 0.00001 -0.00001 0.00000 2.17194 A35 2.16109 0.00000 0.00003 -0.00002 0.00001 2.16110 A36 1.91251 0.00001 -0.00001 0.00001 0.00000 1.91251 A37 2.20959 0.00000 -0.00002 0.00001 -0.00001 2.20957 A38 1.90530 0.00000 0.00002 -0.00001 0.00001 1.90531 A39 2.17230 0.00000 0.00001 -0.00001 0.00000 2.17230 A40 2.20558 0.00000 -0.00003 0.00002 -0.00001 2.20557 D1 -1.03958 0.00000 0.00016 -0.00004 0.00011 -1.03947 D2 2.10132 0.00000 0.00024 -0.00001 0.00023 2.10155 D3 -2.59220 0.00000 -0.00055 -0.00031 -0.00086 -2.59306 D4 1.05502 0.00000 0.00012 -0.00002 0.00010 1.05512 D5 -2.08727 0.00000 0.00021 0.00001 0.00022 -2.08705 D6 -0.49760 0.00000 -0.00058 -0.00029 -0.00087 -0.49847 D7 -3.13653 0.00000 0.00001 -0.00003 -0.00001 -3.13654 D8 0.00438 0.00000 0.00010 0.00000 0.00010 0.00448 D9 1.59404 0.00000 -0.00069 -0.00030 -0.00098 1.59306 D10 1.03930 0.00000 -0.00021 0.00003 -0.00018 1.03912 D11 -2.10142 0.00000 -0.00023 0.00003 -0.00020 -2.10162 D12 -1.05585 0.00000 -0.00020 0.00001 -0.00019 -1.05604 D13 2.08661 0.00000 -0.00023 0.00002 -0.00021 2.08640 D14 3.13614 0.00000 -0.00006 -0.00001 -0.00006 3.13608 D15 -0.00458 0.00000 -0.00008 0.00000 -0.00008 -0.00467 D16 -3.14053 0.00000 -0.00003 -0.00005 -0.00008 -3.14061 D17 -0.00272 0.00000 -0.00009 0.00000 -0.00009 -0.00280 D18 0.00035 0.00000 0.00006 -0.00003 0.00004 0.00039 D19 3.13816 0.00000 0.00000 0.00003 0.00003 3.13819 D20 1.41187 -0.00001 0.00012 0.00020 0.00031 1.41218 D21 -1.73350 -0.00001 0.00006 0.00025 0.00031 -1.73319 D22 -0.32578 0.00000 0.00096 0.00094 0.00191 -0.32386 D23 -2.47729 0.00000 0.00090 0.00093 0.00183 -2.47546 D24 1.58615 -0.00001 0.00081 0.00092 0.00173 1.58789 D25 -0.00032 0.00000 0.00003 0.00000 0.00003 -0.00029 D26 -3.13798 0.00000 0.00002 0.00000 0.00002 -3.13796 D27 3.13758 0.00000 -0.00002 0.00005 0.00003 3.13760 D28 -0.00008 0.00000 -0.00003 0.00005 0.00002 -0.00006 D29 0.00322 0.00000 0.00004 0.00000 0.00004 0.00326 D30 3.14078 0.00000 0.00005 0.00000 0.00005 3.14083 D31 -3.13747 0.00000 0.00001 0.00001 0.00002 -3.13745 D32 0.00009 0.00000 0.00002 0.00001 0.00003 0.00012 D33 -2.05493 0.00000 -0.00084 -0.00113 -0.00197 -2.05690 D34 0.08341 0.00000 -0.00084 -0.00112 -0.00196 0.08145 D35 2.08191 -0.00001 -0.00088 -0.00118 -0.00206 2.07985 D36 -1.03217 0.00000 -0.00001 0.00000 -0.00001 -1.03218 D37 2.09980 0.00000 -0.00015 -0.00005 -0.00020 2.09961 D38 1.05417 0.00000 -0.00004 0.00000 -0.00004 1.05413 D39 -2.09703 0.00000 -0.00018 -0.00005 -0.00023 -2.09726 D40 -3.13378 0.00000 0.00004 0.00003 0.00007 -3.13371 D41 -0.00180 0.00000 -0.00010 -0.00002 -0.00011 -0.00192 D42 1.05107 0.00001 0.00016 0.00010 0.00025 1.05133 D43 -2.09254 0.00001 0.00017 0.00012 0.00029 -2.09225 D44 -1.04398 0.00000 0.00013 0.00004 0.00017 -1.04381 D45 2.09559 0.00000 0.00015 0.00006 0.00021 2.09580 D46 -3.13894 0.00000 0.00004 0.00001 0.00005 -3.13890 D47 0.00063 0.00000 0.00005 0.00003 0.00008 0.00071 D48 -3.14117 0.00000 0.00011 0.00000 0.00011 -3.14105 D49 0.00225 0.00000 0.00011 0.00000 0.00010 0.00235 D50 -0.00959 0.00000 -0.00004 -0.00005 -0.00008 -0.00967 D51 3.13382 0.00000 -0.00004 -0.00005 -0.00009 3.13373 D52 -0.00186 0.00000 -0.00007 0.00002 -0.00005 -0.00191 D53 3.13939 0.00000 -0.00004 0.00000 -0.00004 3.13935 D54 3.14151 0.00000 -0.00008 0.00002 -0.00006 3.14145 D55 -0.00043 0.00000 -0.00004 -0.00001 -0.00005 -0.00048 D56 0.00063 0.00000 0.00001 -0.00003 -0.00002 0.00061 D57 -3.14061 0.00000 -0.00003 -0.00001 -0.00003 -3.14064 D58 3.14014 0.00000 0.00002 -0.00001 0.00001 3.14015 D59 -0.00110 0.00000 -0.00002 0.00002 0.00000 -0.00110 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-2.043987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758748 -0.933891 0.185531 2 1 0 -0.467773 0.073279 0.481086 3 1 0 -1.841223 -0.994661 0.285539 4 6 0 -0.308396 -1.262484 -1.212888 5 1 0 -0.608891 -0.708063 -2.081912 6 6 0 0.497173 -2.319346 -1.185729 7 1 0 0.972043 -2.781029 -2.031732 8 6 0 -0.061791 -1.985402 1.007036 9 1 0 -0.146473 -2.061863 2.074729 10 6 0 0.652030 -2.774005 0.210041 11 1 0 1.254405 -3.610225 0.513797 12 6 0 -3.617239 -3.982220 -1.636113 13 1 0 -2.851627 -3.389100 -2.133527 14 1 0 -3.416363 -5.024332 -1.882124 15 6 0 -3.620768 -3.747721 -0.149167 16 1 0 -2.772348 -3.930952 0.482300 17 6 0 -4.807769 -3.280953 0.224932 18 1 0 -5.104730 -3.021544 1.224474 19 6 0 -5.008798 -3.569455 -2.035279 20 1 0 -5.376573 -3.604570 -3.043503 21 6 0 -5.680401 -3.170439 -0.960496 22 1 0 -6.696029 -2.820490 -0.937370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089225 0.000000 3 H 1.088783 1.750742 0.000000 4 C 1.505446 2.163149 2.160226 0.000000 5 H 2.283583 2.683163 2.684326 1.073723 0.000000 6 C 2.318874 3.071489 3.063905 1.329149 2.150059 7 H 3.365087 4.066251 4.058981 2.148489 2.607500 8 C 1.505422 2.163241 2.160673 2.347656 3.387109 9 H 2.283916 2.683610 2.685573 3.387278 4.395938 10 C 2.318817 3.071555 3.063997 2.287322 3.333329 11 H 3.365013 4.066346 4.059088 3.306914 4.316494 12 C 4.558691 5.554164 3.971459 4.304013 4.468668 13 H 3.973188 4.950457 3.550512 3.440653 3.495781 14 H 5.298097 6.345438 4.839224 4.925327 5.152863 15 C 4.027508 4.993860 3.306825 4.275478 4.695362 16 H 3.622849 4.620058 3.086667 4.008173 4.652176 17 C 4.680259 5.491088 3.745824 5.136721 5.438002 18 H 4.932065 5.624227 3.954786 5.660376 6.041271 19 C 5.471848 6.342122 4.695668 5.300210 5.248707 20 H 6.235663 7.074293 5.512971 5.875623 5.660849 21 C 5.526138 6.306454 4.585401 5.706351 5.748138 22 H 6.330203 7.012638 5.329005 6.580665 6.544125 6 7 8 9 10 6 C 0.000000 7 H 1.074418 0.000000 8 C 2.287394 3.306954 0.000000 9 H 3.333341 4.316399 1.073772 0.000000 10 C 1.476099 2.264510 1.329148 2.149840 0.000000 11 H 2.264543 2.692028 2.148419 2.606989 1.074425 12 C 4.460535 4.760345 4.859499 5.431790 4.805697 13 H 3.641037 3.873056 4.429073 5.175793 4.259843 14 H 4.808085 4.930812 5.369870 5.926643 5.098328 15 C 4.480195 5.056921 4.136290 4.456294 4.397039 16 H 4.008661 4.654369 3.377519 3.595073 3.624778 17 C 5.572886 6.224844 4.981410 5.160970 5.483303 18 H 6.138687 6.898399 5.152874 5.121351 5.850695 19 C 5.709661 6.032586 6.019783 6.542722 6.141594 20 H 6.293172 6.481268 6.875717 7.478649 6.900684 21 C 6.239993 6.749386 6.069949 6.408268 6.451899 22 H 7.214913 7.745871 6.963562 7.248789 7.437249 11 12 13 14 15 11 H 0.000000 12 C 5.337922 0.000000 13 H 4.890472 1.088749 0.000000 14 H 5.436563 1.089436 1.748175 0.000000 15 C 4.921965 1.505327 2.158210 2.162095 0.000000 16 H 4.039629 2.281259 2.672534 2.683419 1.073378 17 C 6.077978 2.317893 3.066026 3.068398 1.329208 18 H 6.425746 3.364297 4.060511 4.063582 2.148574 19 C 6.762187 1.505372 2.166926 2.162400 2.348579 20 H 7.524911 2.284431 2.692552 2.684576 3.388292 21 C 7.103414 2.317777 3.070143 3.067929 2.287706 22 H 8.120281 3.364046 4.066145 4.062719 3.307303 16 17 18 19 20 16 H 0.000000 17 C 2.152132 0.000000 18 H 2.611102 1.074507 0.000000 19 C 3.386826 2.287400 3.306872 0.000000 20 H 4.395429 3.333306 4.316184 1.073782 0.000000 21 C 3.334189 1.476124 2.264435 1.328692 2.149348 22 H 4.317853 2.264618 2.691881 2.147813 2.606058 21 22 21 C 0.000000 22 H 1.074476 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.068409 0.713372 1.072505 2 1 0 -2.691208 1.131182 1.862421 3 1 0 -1.049904 1.050247 1.258541 4 6 0 -2.158362 -0.788453 1.019634 5 1 0 -1.894500 -1.430859 1.838520 6 6 0 -2.605634 -1.167180 -0.173324 7 1 0 -2.772086 -2.176848 -0.500796 8 6 0 -2.548997 1.116215 -0.296089 9 1 0 -2.626507 2.135294 -0.625417 10 6 0 -2.851024 0.030394 -1.000650 11 1 0 -3.219556 0.007233 -2.009627 12 6 0 1.831413 -0.967871 -0.584745 13 1 0 1.019281 -1.499562 -0.091674 14 1 0 1.994035 -1.461217 -1.542364 15 6 0 1.514532 0.493989 -0.753755 16 1 0 0.665355 0.857578 -1.300420 17 6 0 2.428192 1.223415 -0.121335 18 1 0 2.461755 2.296014 -0.066847 19 6 0 3.083616 -0.936349 0.250204 20 1 0 3.609501 -1.815387 0.572296 21 6 0 3.415057 0.324190 0.508296 22 1 0 4.261528 0.655990 1.080916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6553283 0.5550662 0.5297941 Standard basis: 6-31G(d,p) (6D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 364 primitive gaussians, 210 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.1202827900 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "H:\Cyclopentadiene trial fixed coords B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000055 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=250284070. 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(RHF) = -385.606396893 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0006 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 -0.000001874 0.000004041 -0.000004710 2 1 0.000001611 0.000000368 0.000000986 3 1 -0.000000994 -0.000000073 0.000000543 4 6 -0.000008442 0.000004113 0.000018538 5 1 -0.000003505 -0.000001734 -0.000000963 6 6 0.000000540 -0.000002916 0.000003258 7 1 -0.000000014 -0.000000605 0.000000738 8 6 0.000007023 -0.000007217 -0.000006688 9 1 -0.000001042 -0.000000401 0.000000234 10 6 -0.000004026 0.000005185 0.000006213 11 1 0.000000864 0.000000328 0.000000507 12 6 0.000004041 -0.000003653 0.000002998 13 1 -0.000029155 -0.000016547 -0.000007569 14 1 0.000002467 0.000001778 -0.000001142 15 6 0.000007633 0.000002846 -0.000009334 16 1 -0.000000447 -0.000000811 -0.000000861 17 6 0.000017541 0.000011461 -0.000012843 18 1 -0.000000206 0.000000480 0.000000595 19 6 0.000004743 0.000003828 0.000000407 20 1 0.000001432 -0.000001356 0.000000755 21 6 0.000001613 -0.000000011 0.000007113 22 1 0.000000196 0.000000899 0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029155 RMS 0.000006552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023207 RMS 0.000004508 Search for a local minimum. Step number 63 out of a maximum of 132 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -2.40D-08 DEPred=-2.04D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.90D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 1 1 1 0 0 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00012 0.00043 0.00156 0.00526 0.00704 Eigenvalues --- 0.00837 0.01315 0.01342 0.01721 0.01833 Eigenvalues --- 0.01878 0.01957 0.02169 0.02295 0.03371 Eigenvalues --- 0.03858 0.04947 0.05169 0.05312 0.06105 Eigenvalues --- 0.06321 0.08111 0.08150 0.09171 0.11010 Eigenvalues --- 0.15134 0.15753 0.15777 0.15920 0.15975 Eigenvalues --- 0.16017 0.16052 0.16268 0.17461 0.18998 Eigenvalues --- 0.21581 0.22907 0.28106 0.29101 0.29771 Eigenvalues --- 0.30598 0.31708 0.31932 0.32494 0.33133 Eigenvalues --- 0.34860 0.34920 0.34970 0.35027 0.35098 Eigenvalues --- 0.35158 0.35317 0.35617 0.36374 0.40428 Eigenvalues --- 0.44717 0.49241 0.49976 0.50000 0.50000 Eigenvalues --- 0.50000 0.50758 0.55554 0.62241 0.67565 Eigenvalues --- 1.28199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-4.70682391D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11474 0.09553 -0.22867 0.01952 -0.00111 Iteration 1 RMS(Cart)= 0.00025244 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X4 -0.58278 -0.00002 0.00019 -0.00009 0.00009 -0.58269 Y4 -2.38575 -0.00001 0.00021 -0.00008 0.00014 -2.38561 Z4 -2.29203 0.00001 -0.00002 0.00001 -0.00001 -2.29203 X8 -0.11677 0.00000 0.00000 0.00001 0.00000 -0.11676 Y8 -3.75187 0.00000 -0.00001 0.00000 -0.00002 -3.75188 Z8 1.90302 0.00000 -0.00005 0.00002 -0.00003 1.90299 X15 -6.84226 0.00001 -0.00017 0.00008 -0.00009 -6.84235 Y15 -7.08217 0.00000 -0.00036 0.00013 -0.00023 -7.08240 Z15 -0.28189 -0.00001 0.00010 -0.00003 0.00007 -0.28182 X17 -9.08537 0.00002 -0.00001 0.00000 -0.00001 -9.08538 Y17 -6.20010 0.00001 0.00016 -0.00005 0.00011 -6.19999 Z17 0.42506 0.00000 -0.00003 0.00000 -0.00003 0.42503 R1 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R2 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R3 2.84488 0.00000 0.00001 -0.00001 0.00000 2.84488 R4 2.84484 0.00000 0.00000 0.00001 0.00001 2.84485 R5 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 R6 2.51173 0.00000 0.00000 0.00000 0.00000 2.51173 R7 6.50189 0.00002 0.00052 0.00019 0.00071 6.50260 R8 2.03036 0.00000 0.00000 0.00000 0.00000 2.03035 R9 2.78942 0.00000 0.00000 0.00001 0.00000 2.78943 R10 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R11 2.51172 -0.00001 0.00000 0.00000 0.00000 2.51172 R12 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 R13 2.05744 -0.00001 0.00002 -0.00001 0.00001 2.05745 R14 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R15 2.84466 -0.00001 0.00000 0.00000 0.00000 2.84466 R16 2.84474 0.00000 0.00000 0.00000 0.00000 2.84474 R17 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R18 2.03052 0.00000 0.00000 0.00000 0.00000 2.03052 R19 2.78947 -0.00001 0.00000 0.00000 0.00000 2.78947 R20 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 R21 2.51086 0.00000 -0.00001 0.00000 -0.00001 2.51086 R22 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 A1 1.86740 0.00000 0.00000 0.00001 0.00000 1.86741 A2 1.95408 0.00000 0.00003 0.00000 0.00003 1.95411 A3 1.95424 0.00000 0.00002 0.00000 0.00002 1.95426 A4 1.95040 0.00000 -0.00003 0.00000 -0.00003 1.95037 A5 1.95107 0.00000 -0.00002 -0.00001 -0.00002 1.95105 A6 1.78846 0.00000 0.00000 0.00000 0.00000 1.78846 A7 2.15963 0.00000 0.00000 -0.00001 -0.00001 2.15962 A8 1.91334 0.00000 -0.00001 0.00000 -0.00001 1.91333 A9 1.73386 0.00001 0.00004 0.00012 0.00015 1.73401 A10 2.21022 0.00000 0.00001 0.00001 0.00002 2.21023 A11 1.46633 0.00000 0.00022 -0.00003 0.00019 1.46651 A12 1.53278 0.00000 -0.00031 -0.00009 -0.00039 1.53239 A13 2.20615 0.00000 0.00000 0.00000 0.00000 2.20615 A14 1.90479 0.00000 0.00000 0.00000 0.00000 1.90480 A15 2.17224 0.00000 0.00000 0.00000 0.00000 2.17224 A16 2.16016 0.00000 0.00001 0.00000 0.00000 2.16017 A17 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A18 2.20973 0.00000 0.00000 0.00000 0.00000 2.20973 A19 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A20 2.17229 0.00000 0.00000 0.00000 0.00000 2.17229 A21 2.20601 0.00000 0.00000 0.00000 0.00000 2.20601 A22 1.86323 0.00000 0.00000 -0.00001 -0.00001 1.86322 A23 1.94773 0.00000 -0.00003 0.00002 -0.00001 1.94772 A24 1.96008 0.00000 0.00000 0.00001 0.00000 1.96008 A25 1.95250 0.00000 0.00002 -0.00001 0.00001 1.95251 A26 1.95288 0.00000 0.00001 -0.00001 0.00000 1.95288 A27 1.78958 0.00000 0.00001 0.00001 0.00001 1.78959 A28 2.39537 -0.00001 0.00010 -0.00015 -0.00006 2.39531 A29 2.15636 0.00000 0.00000 0.00001 0.00001 2.15637 A30 1.91220 0.00000 -0.00001 -0.00001 -0.00002 1.91218 A31 2.21458 0.00000 0.00000 0.00000 0.00000 2.21459 A32 2.20606 0.00000 0.00000 0.00000 0.00000 2.20606 A33 1.90518 0.00000 0.00000 0.00001 0.00000 1.90519 A34 2.17194 0.00000 0.00000 0.00000 0.00000 2.17194 A35 2.16110 0.00000 0.00001 -0.00001 0.00000 2.16110 A36 1.91251 0.00000 0.00000 0.00000 0.00000 1.91251 A37 2.20957 0.00000 -0.00001 0.00001 0.00000 2.20957 A38 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A39 2.17230 0.00000 0.00000 -0.00001 0.00000 2.17230 A40 2.20557 0.00000 -0.00001 0.00001 0.00000 2.20557 D1 -1.03947 0.00000 0.00004 -0.00002 0.00002 -1.03944 D2 2.10155 0.00000 0.00007 -0.00001 0.00007 2.10161 D3 -2.59306 0.00000 -0.00025 -0.00006 -0.00030 -2.59336 D4 1.05512 0.00000 0.00003 -0.00001 0.00003 1.05515 D5 -2.08705 0.00000 0.00006 0.00000 0.00007 -2.08698 D6 -0.49847 0.00000 -0.00026 -0.00005 -0.00030 -0.49877 D7 -3.13654 0.00000 0.00000 -0.00001 -0.00001 -3.13655 D8 0.00448 0.00000 0.00003 0.00000 0.00003 0.00451 D9 1.59306 0.00000 -0.00029 -0.00005 -0.00034 1.59272 D10 1.03912 0.00000 -0.00006 0.00000 -0.00006 1.03906 D11 -2.10162 0.00000 -0.00007 0.00001 -0.00006 -2.10168 D12 -1.05604 0.00000 -0.00006 0.00000 -0.00006 -1.05611 D13 2.08640 0.00000 -0.00007 0.00000 -0.00006 2.08634 D14 3.13608 0.00000 -0.00001 0.00000 -0.00002 3.13606 D15 -0.00467 0.00000 -0.00002 0.00000 -0.00002 -0.00468 D16 -3.14061 0.00000 -0.00001 -0.00002 -0.00003 -3.14064 D17 -0.00280 0.00000 -0.00003 0.00000 -0.00003 -0.00283 D18 0.00039 0.00000 0.00002 -0.00001 0.00001 0.00040 D19 3.13819 0.00000 0.00000 0.00001 0.00001 3.13821 D20 1.41218 0.00000 0.00005 -0.00011 -0.00006 1.41213 D21 -1.73319 -0.00001 0.00004 -0.00009 -0.00005 -1.73325 D22 -0.32386 0.00000 0.00040 -0.00010 0.00030 -0.32356 D23 -2.47546 0.00000 0.00038 -0.00009 0.00029 -2.47517 D24 1.58789 0.00000 0.00034 -0.00011 0.00024 1.58812 D25 -0.00029 0.00000 0.00001 0.00000 0.00002 -0.00028 D26 -3.13796 0.00000 0.00000 0.00001 0.00002 -3.13794 D27 3.13760 0.00000 0.00000 0.00002 0.00002 3.13763 D28 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00004 D29 0.00326 0.00000 0.00001 0.00000 0.00000 0.00326 D30 3.14083 0.00000 0.00002 -0.00001 0.00000 3.14083 D31 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 D32 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00012 D33 -2.05690 0.00000 -0.00039 0.00016 -0.00023 -2.05713 D34 0.08145 0.00000 -0.00038 0.00015 -0.00024 0.08121 D35 2.07985 0.00000 -0.00040 0.00017 -0.00023 2.07962 D36 -1.03218 0.00000 0.00000 0.00003 0.00003 -1.03216 D37 2.09961 0.00000 -0.00005 0.00003 -0.00002 2.09959 D38 1.05413 0.00000 -0.00001 0.00002 0.00001 1.05414 D39 -2.09726 0.00000 -0.00006 0.00003 -0.00003 -2.09729 D40 -3.13371 0.00000 0.00002 0.00000 0.00002 -3.13368 D41 -0.00192 0.00000 -0.00003 0.00001 -0.00002 -0.00194 D42 1.05133 0.00000 0.00005 -0.00003 0.00002 1.05134 D43 -2.09225 0.00000 0.00005 -0.00004 0.00001 -2.09224 D44 -1.04381 0.00000 0.00005 -0.00002 0.00003 -1.04378 D45 2.09580 0.00000 0.00005 -0.00003 0.00002 2.09582 D46 -3.13890 0.00000 0.00001 0.00000 0.00001 -3.13889 D47 0.00071 0.00000 0.00001 -0.00001 0.00000 0.00071 D48 -3.14105 0.00000 0.00003 0.00000 0.00003 -3.14102 D49 0.00235 0.00000 0.00004 -0.00001 0.00003 0.00238 D50 -0.00967 0.00000 -0.00002 0.00000 -0.00001 -0.00969 D51 3.13373 0.00000 -0.00001 0.00000 -0.00002 3.13371 D52 -0.00191 0.00000 -0.00003 0.00000 -0.00003 -0.00194 D53 3.13935 0.00000 -0.00001 0.00001 -0.00001 3.13934 D54 3.14145 0.00000 -0.00003 0.00000 -0.00003 3.14142 D55 -0.00048 0.00000 -0.00001 0.00000 -0.00001 -0.00049 D56 0.00061 0.00000 0.00001 0.00001 0.00001 0.00062 D57 -3.14064 0.00000 -0.00001 0.00000 -0.00001 -3.14065 D58 3.14015 0.00000 0.00001 0.00000 0.00001 3.14016 D59 -0.00110 0.00000 -0.00001 -0.00001 -0.00001 -0.00112 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-6.373610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X4 R(4,-1) -0.3084 -DE/DX = 0.0 ! ! Y4 R(4,-2) -1.2625 -DE/DX = 0.0 ! ! Z4 R(4,-3) -1.2129 -DE/DX = 0.0 ! ! X8 R(8,-1) -0.0618 -DE/DX = 0.0 ! ! Y8 R(8,-2) -1.9854 -DE/DX = 0.0 ! ! Z8 R(8,-3) 1.007 -DE/DX = 0.0 ! ! X15 R(15,-1) -3.6208 -DE/DX = 0.0 ! ! Y15 R(15,-2) -3.7477 -DE/DX = 0.0 ! ! Z15 R(15,-3) -0.1492 -DE/DX = 0.0 ! ! X17 R(17,-1) -4.8078 -DE/DX = 0.0 ! ! Y17 R(17,-2) -3.281 -DE/DX = 0.0 ! ! Z17 R(17,-3) 0.2249 -DE/DX = 0.0 ! ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5054 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5054 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3291 -DE/DX = 0.0 ! ! R7 R(4,13) 3.4407 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0744 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4761 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0738 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3291 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0744 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,15) 1.5053 -DE/DX = 0.0 ! ! R16 R(12,19) 1.5054 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0745 -DE/DX = 0.0 ! ! R19 R(17,21) 1.4761 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0738 -DE/DX = 0.0 ! ! R21 R(19,21) 1.3287 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.9944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.9604 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.9697 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.7499 -DE/DX = 0.0 ! ! A5 A(3,1,8) 111.788 -DE/DX = 0.0 ! ! A6 A(4,1,8) 102.4712 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.7376 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6262 -DE/DX = 0.0 ! ! A9 A(1,4,13) 99.3428 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.6362 -DE/DX = 0.0 ! ! A11 A(5,4,13) 84.0143 -DE/DX = 0.0 ! ! A12 A(6,4,13) 87.8221 -DE/DX = 0.0 ! ! A13 A(4,6,7) 126.403 -DE/DX = 0.0 ! ! A14 A(4,6,10) 109.1365 -DE/DX = 0.0 ! ! A15 A(7,6,10) 124.4601 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7682 -DE/DX = 0.0 ! ! A17 A(1,8,10) 109.6236 -DE/DX = 0.0 ! ! A18 A(9,8,10) 126.6081 -DE/DX = 0.0 ! ! A19 A(6,10,8) 109.1417 -DE/DX = 0.0 ! ! A20 A(6,10,11) 124.4629 -DE/DX = 0.0 ! ! A21 A(8,10,11) 126.395 -DE/DX = 0.0 ! ! A22 A(13,12,14) 106.7551 -DE/DX = 0.0 ! ! A23 A(13,12,15) 111.5968 -DE/DX = 0.0 ! ! A24 A(13,12,19) 112.3041 -DE/DX = 0.0 ! ! A25 A(14,12,15) 111.87 -DE/DX = 0.0 ! ! A26 A(14,12,19) 111.8916 -DE/DX = 0.0 ! ! A27 A(15,12,19) 102.5353 -DE/DX = 0.0 ! ! A28 A(4,13,12) 137.2444 -DE/DX = 0.0 ! ! A29 A(12,15,16) 123.5504 -DE/DX = 0.0 ! ! A30 A(12,15,17) 109.5607 -DE/DX = 0.0 ! ! A31 A(16,15,17) 126.8862 -DE/DX = 0.0 ! ! A32 A(15,17,18) 126.398 -DE/DX = 0.0 ! ! A33 A(15,17,21) 109.1589 -DE/DX = 0.0 ! ! A34 A(18,17,21) 124.443 -DE/DX = 0.0 ! ! A35 A(12,19,20) 123.822 -DE/DX = 0.0 ! ! A36 A(12,19,21) 109.5786 -DE/DX = 0.0 ! ! A37 A(20,19,21) 126.5992 -DE/DX = 0.0 ! ! A38 A(17,21,19) 109.1662 -DE/DX = 0.0 ! ! A39 A(17,21,22) 124.4639 -DE/DX = 0.0 ! ! A40 A(19,21,22) 126.37 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.5572 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 120.4098 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -148.5714 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4539 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -119.5791 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -28.5603 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -179.7103 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 0.2568 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) 91.2755 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 59.5372 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -120.414 -DE/DX = 0.0 ! ! D12 D(3,1,8,9) -60.5068 -DE/DX = 0.0 ! ! D13 D(3,1,8,10) 119.542 -DE/DX = 0.0 ! ! D14 D(4,1,8,9) 179.6839 -DE/DX = 0.0 ! ! D15 D(4,1,8,10) -0.2673 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.9438 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) -0.1607 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0221 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 179.8051 -DE/DX = 0.0 ! ! D20 D(13,4,6,7) 80.9122 -DE/DX = 0.0 ! ! D21 D(13,4,6,10) -99.3048 -DE/DX = 0.0 ! ! D22 D(1,4,13,12) -18.5561 -DE/DX = 0.0 ! ! D23 D(5,4,13,12) -141.8334 -DE/DX = 0.0 ! ! D24 D(6,4,13,12) 90.9792 -DE/DX = 0.0 ! ! D25 D(4,6,10,8) -0.0167 -DE/DX = 0.0 ! ! D26 D(4,6,10,11) -179.7917 -DE/DX = 0.0 ! ! D27 D(7,6,10,8) 179.7715 -DE/DX = 0.0 ! ! D28 D(7,6,10,11) -0.0035 -DE/DX = 0.0 ! ! D29 D(1,8,10,6) 0.1866 -DE/DX = 0.0 ! ! D30 D(1,8,10,11) 179.9562 -DE/DX = 0.0 ! ! D31 D(9,8,10,6) -179.7628 -DE/DX = 0.0 ! ! D32 D(9,8,10,11) 0.0067 -DE/DX = 0.0 ! ! D33 D(14,12,13,4) -117.8518 -DE/DX = 0.0 ! ! D34 D(15,12,13,4) 4.6665 -DE/DX = 0.0 ! ! D35 D(19,12,13,4) 119.1666 -DE/DX = 0.0 ! ! D36 D(13,12,15,16) -59.1396 -DE/DX = 0.0 ! ! D37 D(13,12,15,17) 120.2987 -DE/DX = 0.0 ! ! D38 D(14,12,15,16) 60.3974 -DE/DX = 0.0 ! ! D39 D(14,12,15,17) -120.1642 -DE/DX = 0.0 ! ! D40 D(19,12,15,16) -179.5481 -DE/DX = 0.0 ! ! D41 D(19,12,15,17) -0.1098 -DE/DX = 0.0 ! ! D42 D(13,12,19,20) 60.2365 -DE/DX = 0.0 ! ! D43 D(13,12,19,21) -119.8772 -DE/DX = 0.0 ! ! D44 D(14,12,19,20) -59.806 -DE/DX = 0.0 ! ! D45 D(14,12,19,21) 120.0803 -DE/DX = 0.0 ! ! D46 D(15,12,19,20) -179.8454 -DE/DX = 0.0 ! ! D47 D(15,12,19,21) 0.0408 -DE/DX = 0.0 ! ! D48 D(12,15,17,18) -179.969 -DE/DX = 0.0 ! ! D49 D(12,15,17,21) 0.1347 -DE/DX = 0.0 ! ! D50 D(16,15,17,18) -0.5543 -DE/DX = 0.0 ! ! D51 D(16,15,17,21) 179.5495 -DE/DX = 0.0 ! ! D52 D(15,17,21,19) -0.1095 -DE/DX = 0.0 ! ! D53 D(15,17,21,22) 179.8713 -DE/DX = 0.0 ! ! D54 D(18,17,21,19) 179.9917 -DE/DX = 0.0 ! ! D55 D(18,17,21,22) -0.0274 -DE/DX = 0.0 ! ! D56 D(12,19,21,17) 0.035 -DE/DX = 0.0 ! ! D57 D(12,19,21,22) -179.9455 -DE/DX = 0.0 ! ! D58 D(20,19,21,17) 179.9173 -DE/DX = 0.0 ! ! D59 D(20,19,21,22) -0.0632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758748 -0.933891 0.185531 2 1 0 -0.467773 0.073279 0.481086 3 1 0 -1.841223 -0.994661 0.285539 4 6 0 -0.308396 -1.262484 -1.212888 5 1 0 -0.608891 -0.708063 -2.081912 6 6 0 0.497173 -2.319346 -1.185729 7 1 0 0.972043 -2.781029 -2.031732 8 6 0 -0.061791 -1.985402 1.007036 9 1 0 -0.146473 -2.061863 2.074729 10 6 0 0.652030 -2.774005 0.210041 11 1 0 1.254405 -3.610225 0.513797 12 6 0 -3.617239 -3.982220 -1.636113 13 1 0 -2.851627 -3.389100 -2.133527 14 1 0 -3.416363 -5.024332 -1.882124 15 6 0 -3.620768 -3.747721 -0.149167 16 1 0 -2.772348 -3.930952 0.482300 17 6 0 -4.807769 -3.280953 0.224932 18 1 0 -5.104730 -3.021544 1.224474 19 6 0 -5.008798 -3.569455 -2.035279 20 1 0 -5.376573 -3.604570 -3.043503 21 6 0 -5.680401 -3.170439 -0.960496 22 1 0 -6.696029 -2.820490 -0.937370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089225 0.000000 3 H 1.088783 1.750742 0.000000 4 C 1.505446 2.163149 2.160226 0.000000 5 H 2.283583 2.683163 2.684326 1.073723 0.000000 6 C 2.318874 3.071489 3.063905 1.329149 2.150059 7 H 3.365087 4.066251 4.058981 2.148489 2.607500 8 C 1.505422 2.163241 2.160673 2.347656 3.387109 9 H 2.283916 2.683610 2.685573 3.387278 4.395938 10 C 2.318817 3.071555 3.063997 2.287322 3.333329 11 H 3.365013 4.066346 4.059088 3.306914 4.316494 12 C 4.558691 5.554164 3.971459 4.304013 4.468668 13 H 3.973188 4.950457 3.550512 3.440653 3.495781 14 H 5.298097 6.345438 4.839224 4.925327 5.152863 15 C 4.027508 4.993860 3.306825 4.275478 4.695362 16 H 3.622849 4.620058 3.086667 4.008173 4.652176 17 C 4.680259 5.491088 3.745824 5.136721 5.438002 18 H 4.932065 5.624227 3.954786 5.660376 6.041271 19 C 5.471848 6.342122 4.695668 5.300210 5.248707 20 H 6.235663 7.074293 5.512971 5.875623 5.660849 21 C 5.526138 6.306454 4.585401 5.706351 5.748138 22 H 6.330203 7.012638 5.329005 6.580665 6.544125 6 7 8 9 10 6 C 0.000000 7 H 1.074418 0.000000 8 C 2.287394 3.306954 0.000000 9 H 3.333341 4.316399 1.073772 0.000000 10 C 1.476099 2.264510 1.329148 2.149840 0.000000 11 H 2.264543 2.692028 2.148419 2.606989 1.074425 12 C 4.460535 4.760345 4.859499 5.431790 4.805697 13 H 3.641037 3.873056 4.429073 5.175793 4.259843 14 H 4.808085 4.930812 5.369870 5.926643 5.098328 15 C 4.480195 5.056921 4.136290 4.456294 4.397039 16 H 4.008661 4.654369 3.377519 3.595073 3.624778 17 C 5.572886 6.224844 4.981410 5.160970 5.483303 18 H 6.138687 6.898399 5.152874 5.121351 5.850695 19 C 5.709661 6.032586 6.019783 6.542722 6.141594 20 H 6.293172 6.481268 6.875717 7.478649 6.900684 21 C 6.239993 6.749386 6.069949 6.408268 6.451899 22 H 7.214913 7.745871 6.963562 7.248789 7.437249 11 12 13 14 15 11 H 0.000000 12 C 5.337922 0.000000 13 H 4.890472 1.088749 0.000000 14 H 5.436563 1.089436 1.748175 0.000000 15 C 4.921965 1.505327 2.158210 2.162095 0.000000 16 H 4.039629 2.281259 2.672534 2.683419 1.073378 17 C 6.077978 2.317893 3.066026 3.068398 1.329208 18 H 6.425746 3.364297 4.060511 4.063582 2.148574 19 C 6.762187 1.505372 2.166926 2.162400 2.348579 20 H 7.524911 2.284431 2.692552 2.684576 3.388292 21 C 7.103414 2.317777 3.070143 3.067929 2.287706 22 H 8.120281 3.364046 4.066145 4.062719 3.307303 16 17 18 19 20 16 H 0.000000 17 C 2.152132 0.000000 18 H 2.611102 1.074507 0.000000 19 C 3.386826 2.287400 3.306872 0.000000 20 H 4.395429 3.333306 4.316184 1.073782 0.000000 21 C 3.334189 1.476124 2.264435 1.328692 2.149348 22 H 4.317853 2.264618 2.691881 2.147813 2.606058 21 22 21 C 0.000000 22 H 1.074476 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] 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 -2.068409 0.713372 1.072505 2 1 0 -2.691208 1.131182 1.862421 3 1 0 -1.049904 1.050247 1.258541 4 6 0 -2.158362 -0.788453 1.019634 5 1 0 -1.894500 -1.430859 1.838520 6 6 0 -2.605634 -1.167180 -0.173324 7 1 0 -2.772086 -2.176848 -0.500796 8 6 0 -2.548997 1.116215 -0.296089 9 1 0 -2.626507 2.135294 -0.625417 10 6 0 -2.851024 0.030394 -1.000650 11 1 0 -3.219556 0.007233 -2.009627 12 6 0 1.831413 -0.967871 -0.584745 13 1 0 1.019281 -1.499562 -0.091674 14 1 0 1.994035 -1.461217 -1.542364 15 6 0 1.514532 0.493989 -0.753755 16 1 0 0.665355 0.857578 -1.300420 17 6 0 2.428192 1.223415 -0.121335 18 1 0 2.461755 2.296014 -0.066847 19 6 0 3.083616 -0.936349 0.250204 20 1 0 3.609501 -1.815387 0.572296 21 6 0 3.415057 0.324190 0.508296 22 1 0 4.261528 0.655990 1.080916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6553283 0.5550662 0.5297941 ********************************************************************** 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) 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) (A) (A) (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 -- -11.22376 -11.22241 -11.22179 -11.22010 -11.21978 Alpha occ. eigenvalues -- -11.21971 -11.21810 -11.21733 -11.21540 -11.21488 Alpha occ. eigenvalues -- -1.14792 -1.14370 -0.96488 -0.96057 -0.94931 Alpha occ. eigenvalues -- -0.94533 -0.75113 -0.74688 -0.72279 -0.71860 Alpha occ. eigenvalues -- -0.69289 -0.68860 -0.59098 -0.58335 -0.56037 Alpha occ. eigenvalues -- -0.55601 -0.52331 -0.51926 -0.49876 -0.49491 Alpha occ. eigenvalues -- -0.49465 -0.49042 -0.41081 -0.40489 -0.30667 Alpha occ. eigenvalues -- -0.30248 Alpha virt. eigenvalues -- 0.14235 0.14659 0.24899 0.26123 0.26587 Alpha virt. eigenvalues -- 0.26830 0.28933 0.29879 0.31389 0.31851 Alpha virt. eigenvalues -- 0.32362 0.32422 0.32536 0.32726 0.33439 Alpha virt. eigenvalues -- 0.35934 0.37706 0.38129 0.40770 0.41165 Alpha virt. eigenvalues -- 0.50238 0.50553 0.51848 0.52213 0.64835 Alpha virt. eigenvalues -- 0.65173 0.73950 0.74837 0.76327 0.77533 Alpha virt. eigenvalues -- 0.77871 0.79320 0.80699 0.81199 0.82967 Alpha virt. eigenvalues -- 0.84022 0.84092 0.85521 0.87696 0.88765 Alpha virt. eigenvalues -- 0.89132 0.89812 0.90365 0.92429 0.92522 Alpha virt. eigenvalues -- 0.93726 0.95402 0.98657 1.00097 1.00848 Alpha virt. eigenvalues -- 1.03162 1.05261 1.10227 1.10911 1.11187 Alpha virt. eigenvalues -- 1.11474 1.11855 1.12283 1.13928 1.14390 Alpha virt. eigenvalues -- 1.16522 1.17061 1.18018 1.20111 1.20902 Alpha virt. eigenvalues -- 1.23150 1.28183 1.30163 1.39673 1.40301 Alpha virt. eigenvalues -- 1.40734 1.41307 1.52504 1.53193 1.58010 Alpha virt. eigenvalues -- 1.58488 1.61840 1.62325 1.65422 1.65858 Alpha virt. eigenvalues -- 1.67459 1.68611 1.70422 1.71386 1.71630 Alpha virt. eigenvalues -- 1.72402 1.95493 1.96270 2.08328 2.08703 Alpha virt. eigenvalues -- 2.10494 2.12106 2.12812 2.13254 2.13858 Alpha virt. eigenvalues -- 2.14242 2.23181 2.23586 2.29303 2.29478 Alpha virt. eigenvalues -- 2.30626 2.31034 2.31182 2.31591 2.35234 Alpha virt. eigenvalues -- 2.35698 2.42185 2.42750 2.45821 2.46206 Alpha virt. eigenvalues -- 2.49268 2.50136 2.62642 2.63361 2.66292 Alpha virt. eigenvalues -- 2.66589 2.66687 2.67307 2.74031 2.74632 Alpha virt. eigenvalues -- 2.76442 2.76677 2.77391 2.77825 2.77973 Alpha virt. eigenvalues -- 2.78440 2.78981 2.79241 2.82137 2.83071 Alpha virt. eigenvalues -- 2.83364 2.84000 2.90168 2.90775 3.00853 Alpha virt. eigenvalues -- 3.01343 3.02086 3.02478 3.08285 3.08668 Alpha virt. eigenvalues -- 3.10163 3.10816 3.12675 3.13077 3.22532 Alpha virt. eigenvalues -- 3.22965 3.24456 3.24872 3.37855 3.38332 Alpha virt. eigenvalues -- 3.61067 3.61526 3.65683 3.65994 3.66352 Alpha virt. eigenvalues -- 3.67227 3.67551 3.68319 3.84532 3.85168 Alpha virt. eigenvalues -- 3.97867 3.98665 4.18960 4.19543 4.58491 Alpha virt. eigenvalues -- 4.59568 4.64866 4.66053 4.74460 4.75295 Alpha virt. eigenvalues -- 5.12339 5.12752 5.14864 5.15373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932978 0.392029 0.389273 0.393480 -0.031352 -0.089401 2 H 0.392029 0.562727 -0.028902 -0.033167 -0.000107 0.000950 3 H 0.389273 -0.028902 0.546777 -0.031591 -0.000069 0.000669 4 C 0.393480 -0.033167 -0.031591 4.955033 0.397480 0.676957 5 H -0.031352 -0.000107 -0.000069 0.397480 0.513084 -0.025265 6 C -0.089401 0.000950 0.000669 0.676957 -0.025265 4.842497 7 H 0.004458 -0.000132 -0.000131 -0.029476 -0.001115 0.392885 8 C 0.393165 -0.033213 -0.031855 -0.111972 0.003530 -0.073153 9 H -0.031510 -0.000116 -0.000045 0.003554 -0.000045 0.002858 10 C -0.089614 0.001026 0.000604 -0.072976 0.002870 0.439887 11 H 0.004446 -0.000132 -0.000130 0.003374 -0.000096 -0.030587 12 C 0.000073 -0.000002 0.000105 -0.000875 -0.000009 -0.000516 13 H 0.000004 0.000004 -0.000189 0.002622 0.000086 0.001592 14 H -0.000001 0.000000 0.000006 0.000007 0.000000 0.000013 15 C -0.001283 0.000013 0.003278 0.000434 -0.000014 0.000259 16 H -0.000298 0.000015 -0.000375 -0.000420 -0.000001 -0.000193 17 C -0.000307 0.000004 0.001158 0.000038 -0.000001 0.000011 18 H -0.000002 0.000000 0.000022 0.000001 0.000000 0.000000 19 C 0.000008 0.000000 -0.000080 0.000018 0.000002 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000008 0.000000 -0.000033 -0.000004 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004458 0.393165 -0.031510 -0.089614 0.004446 0.000073 2 H -0.000132 -0.033213 -0.000116 0.001026 -0.000132 -0.000002 3 H -0.000131 -0.031855 -0.000045 0.000604 -0.000130 0.000105 4 C -0.029476 -0.111972 0.003554 -0.072976 0.003374 -0.000875 5 H -0.001115 0.003530 -0.000045 0.002870 -0.000096 -0.000009 6 C 0.392885 -0.073153 0.002858 0.439887 -0.030587 -0.000516 7 H 0.518943 0.003384 -0.000096 -0.030652 0.000052 -0.000002 8 C 0.003384 4.958157 0.397411 0.676973 -0.029458 0.000026 9 H -0.000096 0.397411 0.514056 -0.025185 -0.001113 0.000000 10 C -0.030652 0.676973 -0.025185 4.842215 0.392898 0.000035 11 H 0.000052 -0.029458 -0.001113 0.392898 0.518520 0.000000 12 C -0.000002 0.000026 0.000000 0.000035 0.000000 4.932639 13 H 0.000020 -0.000134 0.000000 -0.000096 0.000000 0.389748 14 H 0.000000 -0.000003 0.000000 -0.000005 0.000000 0.392083 15 C 0.000001 -0.001365 -0.000022 -0.000617 -0.000002 0.394816 16 H 0.000000 0.003315 0.000042 0.001843 0.000014 -0.030303 17 C 0.000000 0.000007 -0.000001 0.000001 0.000000 -0.090274 18 H 0.000000 -0.000005 0.000000 0.000000 0.000000 0.004533 19 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.390383 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.031839 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.089369 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004442 13 14 15 16 17 18 1 C 0.000004 -0.000001 -0.001283 -0.000298 -0.000307 -0.000002 2 H 0.000004 0.000000 0.000013 0.000015 0.000004 0.000000 3 H -0.000189 0.000006 0.003278 -0.000375 0.001158 0.000022 4 C 0.002622 0.000007 0.000434 -0.000420 0.000038 0.000001 5 H 0.000086 0.000000 -0.000014 -0.000001 -0.000001 0.000000 6 C 0.001592 0.000013 0.000259 -0.000193 0.000011 0.000000 7 H 0.000020 0.000000 0.000001 0.000000 0.000000 0.000000 8 C -0.000134 -0.000003 -0.001365 0.003315 0.000007 -0.000005 9 H 0.000000 0.000000 -0.000022 0.000042 -0.000001 0.000000 10 C -0.000096 -0.000005 -0.000617 0.001843 0.000001 0.000000 11 H 0.000000 0.000000 -0.000002 0.000014 0.000000 0.000000 12 C 0.389748 0.392083 0.394816 -0.030303 -0.090274 0.004533 13 H 0.551004 -0.029516 -0.032038 -0.000354 0.000824 -0.000131 14 H -0.029516 0.564402 -0.032986 -0.000166 0.000989 -0.000133 15 C -0.032038 -0.032986 4.961829 0.393967 0.674145 -0.029647 16 H -0.000354 -0.000166 0.393967 0.504767 -0.025306 -0.001135 17 C 0.000824 0.000989 0.674145 -0.025306 4.850680 0.392761 18 H -0.000131 -0.000133 -0.029647 -0.001135 0.392761 0.522151 19 C -0.031366 -0.033115 -0.112436 0.003398 -0.072393 0.003417 20 H -0.000044 -0.000051 0.003609 -0.000044 0.002830 -0.000098 21 C 0.000766 0.000821 -0.072479 0.002843 0.439080 -0.031000 22 H -0.000127 -0.000135 0.003368 -0.000093 -0.030740 0.000046 19 20 21 22 1 C 0.000008 0.000000 0.000008 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000080 0.000000 -0.000033 0.000000 4 C 0.000018 0.000000 -0.000004 0.000000 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000006 0.000000 -0.000001 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.390383 -0.031839 -0.089369 0.004442 13 H -0.031366 -0.000044 0.000766 -0.000127 14 H -0.033115 -0.000051 0.000821 -0.000135 15 C -0.112436 0.003609 -0.072479 0.003368 16 H 0.003398 -0.000044 0.002843 -0.000093 17 C -0.072393 0.002830 0.439080 -0.030740 18 H 0.003417 -0.000098 -0.031000 0.000046 19 C 4.962087 0.397222 0.678342 -0.029465 20 H 0.397222 0.516727 -0.025084 -0.001129 21 C 0.678342 -0.025084 4.839704 0.392790 22 H -0.029465 -0.001129 0.392790 0.520993 Mulliken charges: 1 1 C -0.266154 2 H 0.139002 3 H 0.151509 4 C -0.152515 5 H 0.141021 6 C -0.139468 7 H 0.141862 8 C -0.154811 9 H 0.140213 10 C -0.139207 11 H 0.142215 12 C -0.265695 13 H 0.147326 14 H 0.137791 15 C -0.152828 16 H 0.148485 17 C -0.143505 18 H 0.139220 19 C -0.156030 20 H 0.137902 21 C -0.136384 22 H 0.140050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024357 4 C -0.011494 6 C 0.002394 8 C -0.014598 10 C 0.003008 12 C 0.019422 15 C -0.004343 17 C -0.004285 19 C -0.018128 21 C 0.003666 Electronic spatial extent (au): = 2190.2897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2213 Y= -0.0759 Z= 0.1435 Tot= 0.2744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2176 YY= -55.6175 ZZ= -59.3194 XY= -0.3872 XZ= 2.9667 YZ= 0.9781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8327 YY= 3.7673 ZZ= 0.0654 XY= -0.3872 XZ= 2.9667 YZ= 0.9781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9215 YYY= 0.9455 ZZZ= -0.5120 XYY= 1.0658 XXY= 0.6465 XXZ= 5.0081 XZZ= -9.6133 YZZ= -1.9434 YYZ= 0.1194 XYZ= 0.2959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2451.6806 YYYY= -379.8906 ZZZZ= -276.9985 XXXY= 3.6186 XXXZ= 78.0336 YYYX= 1.4095 YYYZ= -2.1361 ZZZX= 4.4670 ZZZY= 2.3108 XXYY= -426.7272 XXZZ= -429.5971 YYZZ= -112.6681 XXYZ= 15.9510 YYXZ= 7.7562 ZZXY= -3.2674 N-N= 4.501202827900D+02 E-N=-1.798085017351D+03 KE= 3.853571360767D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RHF|6-31G(d,p)|C10H12|SJ1815|11-De c-2017|0||# opt=modredundant hf/6-31g(d,p) geom=connectivity integral= grid=ultrafine||Cyclopentadiene fixed coords opt B3LYP||0,1|C,-0.75874 78623,-0.9338907623,0.1855307736|H,-0.46777298,0.0732790869,0.48108586 79|H,-1.8412232564,-0.994660545,0.2855391006|C,-0.3083956132,-1.262483 8351,-1.2128882418|H,-0.6088905409,-0.7080630472,-2.0819116975|C,0.497 1727824,-2.3193460065,-1.1857285995|H,0.9720431413,-2.7810285494,-2.03 17319518|C,-0.0617905281,-1.9854018642,1.0070356156|H,-0.1464727195,-2 .061863078,2.0747292259|C,0.6520296337,-2.7740046096,0.2100414776|H,1. 2544052339,-3.6102250042,0.5137970746|C,-3.617238514,-3.9822199525,-1. 6361134059|H,-2.8516266265,-3.3890999283,-2.1335270923|H,-3.416363306, -5.0243324888,-1.8821238702|C,-3.6207676683,-3.7477211872,-0.149167493 9|H,-2.772348273,-3.9309520255,0.4822997656|C,-4.8077686084,-3.2809530 92,0.2249316509|H,-5.1047303154,-3.0215439513,1.22447428|C,-5.00879813 62,-3.5694554304,-2.035278855|H,-5.3765733268,-3.6045695874,-3.0435027 427|C,-5.6804014731,-3.1704388745,-0.9604963848|H,-6.6960287271,-2.820 4902529,-0.9373695741||Version=EM64W-G09RevD.01|State=1-A|HF=-385.6063 969|RMSD=6.902e-009|RMSF=6.552e-006|Dipole=0.0748114,0.0724522,-0.0284 765|Quadrupole=-1.3716984,-1.006004,2.3777023,-2.8733358,-0.3203622,0. 9099932|PG=C01 [X(C10H12)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 26 minutes 49.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 12:38:11 2017.