Entering Gaussian System, Link 0=g09 Input=005-difenilmetonio.com Output=005-difenilmetonio.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-4998.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 4999. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 26-Apr-2014 ****************************************** %chk=005-difenilmetonio Default route: MaxDisk=10GB ---------------------------- #rhf 4-31g** MP2 opt=restart ---------------------------- 1/18=20,19=15,35=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "005-difenilmetonio.chk". Title: difenilmetonio Route: #rhf 4-31g** MP2 opt Internal Forces: Max 0.021716962 RMS 0.005460147 Search for a local minimum. Step number 1 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01849 0.01849 0.01922 0.01923 0.01947 Eigenvalues --- 0.01947 0.01947 0.02038 0.02038 0.02091 Eigenvalues --- 0.02091 0.02130 0.02133 0.02178 0.02179 Eigenvalues --- 0.02191 0.02192 0.02237 0.02238 0.02248 Eigenvalues --- 0.02249 0.15997 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21998 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.23453 0.23453 0.24986 Eigenvalues --- 0.24986 0.32791 0.33660 0.33660 0.33760 Eigenvalues --- 0.33760 0.33893 0.33893 0.33893 0.33893 Eigenvalues --- 0.33904 0.33904 0.39825 0.39831 0.41206 Eigenvalues --- 0.41211 0.43892 0.43892 0.44693 0.44724 Eigenvalues --- 0.44996 0.45008 0.47083 0.47097 0.48740 Eigenvalues --- 0.487401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74059140D-02 EMin= 1.84879223D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.14833503 RMS(Int)= 0.00436745 Iteration 2 RMS(Cart)= 0.00753555 RMS(Int)= 0.00010502 Iteration 3 RMS(Cart)= 0.00001465 RMS(Int)= 0.00010452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63976 -0.00015 0.00000 -0.00038 -0.00040 2.63936 R2 2.63887 0.00348 0.00000 0.00473 0.00474 2.64361 R3 2.07511 -0.01135 0.00000 -0.02078 -0.02078 2.05433 R4 2.61085 -0.00016 0.00000 -0.00037 -0.00041 2.61044 R5 2.07511 -0.01200 0.00000 -0.02196 -0.02196 2.05314 R6 2.69021 -0.00004 0.00000 -0.00005 -0.00007 2.69015 R7 2.07738 -0.01114 0.00000 -0.02045 -0.02045 2.05693 R8 2.67585 0.00585 0.00000 0.00871 0.00873 2.68458 R9 2.66584 0.00501 0.00000 0.00715 0.00715 2.67299 R10 2.61236 -0.00122 0.00000 -0.00141 -0.00138 2.61098 R11 2.07908 -0.01809 0.00000 -0.03331 -0.03331 2.04576 R12 2.07492 -0.01191 0.00000 -0.02178 -0.02178 2.05314 R13 2.66584 0.00500 0.00000 0.00714 0.00714 2.67298 R14 2.09419 -0.01316 0.00000 -0.02484 -0.02484 2.06935 R15 2.69021 -0.00007 0.00000 -0.00009 -0.00010 2.69011 R16 2.67598 0.00580 0.00000 0.00864 0.00866 2.68464 R17 2.61085 -0.00016 0.00000 -0.00036 -0.00040 2.61045 R18 2.07738 -0.01114 0.00000 -0.02045 -0.02045 2.05692 R19 2.63976 -0.00017 0.00000 -0.00041 -0.00043 2.63933 R20 2.07511 -0.01200 0.00000 -0.02196 -0.02196 2.05314 R21 2.63957 0.00317 0.00000 0.00430 0.00432 2.64389 R22 2.07511 -0.01136 0.00000 -0.02078 -0.02078 2.05433 R23 2.61236 -0.00123 0.00000 -0.00143 -0.00140 2.61096 R24 2.07492 -0.01191 0.00000 -0.02178 -0.02178 2.05313 R25 2.07908 -0.01809 0.00000 -0.03332 -0.03332 2.04575 A1 2.09372 0.00193 0.00000 0.00494 0.00491 2.09863 A2 2.09474 -0.00104 0.00000 -0.00278 -0.00281 2.09193 A3 2.09470 -0.00089 0.00000 -0.00224 -0.00227 2.09243 A4 2.09823 -0.00193 0.00000 -0.00599 -0.00604 2.09220 A5 2.09056 0.00142 0.00000 0.00465 0.00467 2.09522 A6 2.09439 0.00051 0.00000 0.00132 0.00134 2.09573 A7 2.10731 0.00138 0.00000 0.00343 0.00336 2.11067 A8 2.08689 0.00058 0.00000 0.00289 0.00287 2.08976 A9 2.08892 -0.00196 0.00000 -0.00647 -0.00647 2.08245 A10 2.05844 0.00078 0.00000 0.00211 0.00207 2.06051 A11 2.04029 -0.01151 0.00000 -0.02842 -0.02847 2.01182 A12 2.18400 0.01070 0.00000 0.02575 0.02567 2.20967 A13 2.10661 -0.00242 0.00000 -0.00605 -0.00620 2.10042 A14 2.09544 0.00398 0.00000 0.01297 0.01270 2.10814 A15 2.08097 -0.00160 0.00000 -0.00757 -0.00783 2.07314 A16 2.10177 0.00023 0.00000 0.00100 0.00104 2.10281 A17 2.08876 0.00056 0.00000 0.00198 0.00192 2.09068 A18 2.09265 -0.00080 0.00000 -0.00302 -0.00308 2.08957 A19 2.28586 0.02172 0.00000 0.05964 0.05964 2.34550 A20 1.99858 -0.01085 0.00000 -0.02978 -0.02978 1.96880 A21 1.99875 -0.01087 0.00000 -0.02986 -0.02986 1.96889 A22 2.04029 -0.01150 0.00000 -0.02841 -0.02846 2.01183 A23 2.18380 0.01075 0.00000 0.02586 0.02577 2.20957 A24 2.05865 0.00072 0.00000 0.00199 0.00195 2.06060 A25 2.10731 0.00136 0.00000 0.00342 0.00335 2.11066 A26 2.08881 -0.00194 0.00000 -0.00642 -0.00643 2.08238 A27 2.08700 0.00058 0.00000 0.00285 0.00284 2.08984 A28 2.09823 -0.00192 0.00000 -0.00597 -0.00602 2.09221 A29 2.09440 0.00051 0.00000 0.00132 0.00134 2.09573 A30 2.09055 0.00141 0.00000 0.00463 0.00465 2.09520 A31 2.09370 0.00195 0.00000 0.00494 0.00492 2.09862 A32 2.09474 -0.00104 0.00000 -0.00274 -0.00277 2.09197 A33 2.09473 -0.00091 0.00000 -0.00228 -0.00232 2.09241 A34 2.10173 0.00026 0.00000 0.00102 0.00106 2.10279 A35 2.08881 0.00053 0.00000 0.00190 0.00185 2.09066 A36 2.09264 -0.00079 0.00000 -0.00297 -0.00302 2.08962 A37 2.10647 -0.00239 0.00000 -0.00596 -0.00611 2.10036 A38 2.09559 0.00395 0.00000 0.01287 0.01261 2.10820 A39 2.08096 -0.00161 0.00000 -0.00757 -0.00783 2.07313 D1 -0.00251 -0.00025 0.00000 -0.00457 -0.00458 -0.00709 D2 3.13542 -0.00054 0.00000 -0.01002 -0.00996 3.12547 D3 -3.13793 0.00058 0.00000 0.01031 0.01025 -3.12768 D4 0.00000 0.00030 0.00000 0.00486 0.00488 0.00488 D5 0.01090 0.00054 0.00000 0.01026 0.01017 0.02107 D6 -3.12591 0.00128 0.00000 0.02236 0.02232 -3.10359 D7 -3.13686 -0.00030 0.00000 -0.00463 -0.00467 -3.14153 D8 0.00951 0.00044 0.00000 0.00748 0.00748 0.01699 D9 -0.01641 -0.00076 0.00000 -0.01404 -0.01395 -0.03035 D10 3.13723 0.00008 0.00000 0.00020 0.00036 3.13759 D11 3.12886 -0.00048 0.00000 -0.00858 -0.00858 3.12028 D12 -0.00069 0.00036 0.00000 0.00566 0.00573 0.00504 D13 0.02635 0.00145 0.00000 0.02639 0.02634 0.05269 D14 3.13723 0.00059 0.00000 0.00785 0.00812 -3.13783 D15 -3.12729 0.00063 0.00000 0.01219 0.01215 -3.11514 D16 -0.01642 -0.00024 0.00000 -0.00634 -0.00607 -0.02249 D17 -0.01798 -0.00113 0.00000 -0.02061 -0.02055 -0.03853 D18 3.10424 -0.00353 0.00000 -0.06016 -0.06041 3.04383 D19 -3.12607 0.00027 0.00000 0.00070 0.00108 -3.12499 D20 -0.00385 -0.00214 0.00000 -0.03886 -0.03878 -0.04263 D21 2.96636 -0.00399 0.00000 -0.07058 -0.07057 2.89579 D22 -0.17523 -0.00399 0.00000 -0.07056 -0.07055 -0.24578 D23 -0.20841 -0.00516 0.00000 -0.09117 -0.09118 -0.29960 D24 2.93318 -0.00516 0.00000 -0.09115 -0.09116 2.84202 D25 -0.00027 0.00018 0.00000 0.00275 0.00282 0.00255 D26 3.13653 -0.00056 0.00000 -0.00937 -0.00930 3.12723 D27 -3.12265 0.00251 0.00000 0.04175 0.04166 -3.08099 D28 0.01415 0.00177 0.00000 0.02964 0.02954 0.04369 D29 2.96636 -0.00398 0.00000 -0.07052 -0.07051 2.89585 D30 -0.20819 -0.00516 0.00000 -0.09120 -0.09122 -0.29940 D31 -0.17523 -0.00399 0.00000 -0.07054 -0.07053 -0.24576 D32 2.93341 -0.00516 0.00000 -0.09122 -0.09124 2.84217 D33 3.13723 0.00058 0.00000 0.00784 0.00811 -3.13784 D34 -0.01658 -0.00023 0.00000 -0.00628 -0.00600 -0.02258 D35 0.02615 0.00145 0.00000 0.02646 0.02642 0.05257 D36 -3.12766 0.00064 0.00000 0.01234 0.01230 -3.11536 D37 -3.12594 0.00026 0.00000 0.00064 0.00103 -3.12491 D38 -0.00394 -0.00214 0.00000 -0.03882 -0.03874 -0.04268 D39 -0.01762 -0.00113 0.00000 -0.02075 -0.02070 -0.03831 D40 3.10438 -0.00354 0.00000 -0.06022 -0.06047 3.04391 D41 -0.01641 -0.00076 0.00000 -0.01403 -0.01393 -0.03034 D42 3.12885 -0.00048 0.00000 -0.00858 -0.00857 3.12028 D43 3.13739 0.00008 0.00000 0.00015 0.00031 3.13770 D44 -0.00054 0.00036 0.00000 0.00559 0.00567 0.00513 D45 -0.00244 -0.00026 0.00000 -0.00461 -0.00462 -0.00707 D46 -3.13793 0.00058 0.00000 0.01031 0.01025 -3.12767 D47 3.13549 -0.00054 0.00000 -0.01006 -0.00999 3.12550 D48 0.00001 0.00030 0.00000 0.00487 0.00489 0.00489 D49 0.01100 0.00054 0.00000 0.01024 0.01015 0.02114 D50 -3.12588 0.00128 0.00000 0.02237 0.02232 -3.10356 D51 -3.13671 -0.00030 0.00000 -0.00469 -0.00474 -3.14144 D52 0.00960 0.00044 0.00000 0.00744 0.00744 0.01704 D53 -0.00058 0.00019 0.00000 0.00287 0.00294 0.00236 D54 -3.12274 0.00251 0.00000 0.04178 0.04169 -3.08105 D55 3.13629 -0.00055 0.00000 -0.00927 -0.00921 3.12707 D56 0.01413 0.00177 0.00000 0.02964 0.02954 0.04367 Item Value Threshold Converged? Maximum Force 0.021717 0.000450 NO RMS Force 0.005460 0.000300 NO Maximum Displacement 0.475256 0.001800 NO RMS Displacement 0.146243 0.001200 NO Predicted change in Energy=-8.431909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077331 0.037986 0.055952 2 6 0 -0.003222 -0.058171 1.447356 3 6 0 1.228917 -0.066271 2.071847 4 6 0 2.433366 -0.014717 1.314761 5 6 0 2.330658 0.111170 -0.096538 6 6 0 1.091328 0.134657 -0.706888 7 6 0 3.625858 -0.034157 2.075255 8 6 0 4.990456 -0.247806 1.770337 9 6 0 5.907520 0.127951 2.792237 10 6 0 7.268967 -0.026093 2.616245 11 6 0 7.758429 -0.590887 1.436359 12 6 0 6.874519 -1.008929 0.435669 13 6 0 5.511434 -0.845622 0.591591 14 1 0 3.453930 0.159769 3.139198 15 1 0 -1.047410 0.057424 -0.434322 16 1 0 -0.913308 -0.117980 2.037778 17 1 0 1.283920 -0.137526 3.156597 18 1 0 3.214811 0.244955 -0.706731 19 1 0 1.024135 0.244791 -1.785675 20 1 0 5.528300 0.565034 3.714155 21 1 0 7.957489 0.283697 3.397526 22 1 0 8.829150 -0.723940 1.303509 23 1 0 7.261294 -1.479667 -0.463904 24 1 0 4.849484 -1.230029 -0.173919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396690 0.000000 3 C 2.404368 1.381384 0.000000 4 C 2.809088 2.440580 1.423564 0.000000 5 C 2.413922 2.803440 2.438691 1.420620 0.000000 6 C 1.398941 2.424044 2.789386 2.431140 1.381672 7 C 4.218578 3.683077 2.397159 1.414485 2.532854 8 C 5.357542 5.007703 3.777967 2.607794 3.269344 9 C 6.581321 6.064669 4.737722 3.777968 4.597744 10 C 7.779929 7.365599 6.064667 5.007697 5.636038 11 C 7.981236 7.779918 6.581306 5.357523 5.683604 12 C 7.040485 7.016464 5.953025 4.635203 4.710047 13 C 5.683481 5.635942 4.597662 3.269232 3.392095 14 H 4.689460 3.855091 2.478107 2.097753 3.425506 15 H 1.087106 2.155088 3.387898 3.896190 3.395339 16 H 2.156575 1.086477 2.143120 3.425440 3.889875 17 H 3.390842 2.141153 1.088478 2.174551 3.426426 18 H 3.385663 3.884290 3.429451 2.182776 1.082571 19 H 2.155826 3.405839 3.875458 3.415549 2.139635 20 H 6.714411 6.010365 4.645472 3.958765 4.995226 21 H 8.705448 8.203228 6.866846 5.911252 6.625668 22 H 9.025648 8.858596 7.667229 6.434996 6.699846 23 H 7.511919 7.645048 6.694572 5.349637 5.193929 24 H 5.092564 5.248861 4.416594 3.087196 2.854696 6 7 8 9 10 6 C 0.000000 7 C 3.767315 0.000000 8 C 4.635312 1.414478 0.000000 9 C 5.953119 2.397149 1.423545 0.000000 10 C 7.016571 3.683066 2.440559 1.381390 0.000000 11 C 7.040608 4.218563 2.809078 2.404370 1.396673 12 C 6.004875 3.767256 2.431119 2.789443 2.424142 13 C 4.710024 2.532811 1.420649 2.438764 2.803529 14 H 4.513856 1.095053 2.097810 2.478205 3.855195 15 H 2.157419 5.305262 6.435022 7.667249 8.858615 16 H 3.408164 4.540095 5.911244 6.866832 8.203212 17 H 3.877847 2.581600 3.958824 4.645527 6.010423 18 H 2.126345 2.826006 3.087328 4.416690 5.248982 19 H 1.086474 4.664071 5.349727 6.694653 7.645142 20 H 6.278341 2.581531 2.174491 1.088477 2.141205 21 H 8.000787 4.540094 3.425423 2.143129 1.086477 22 H 8.040695 5.305246 3.896178 3.387912 2.155095 23 H 6.382285 4.664035 3.415556 3.875512 3.405915 24 H 4.033629 2.825979 2.182835 3.429523 3.884375 11 12 13 14 15 11 C 0.000000 12 C 1.399084 0.000000 13 C 2.414024 1.381659 0.000000 14 H 4.689547 4.513907 3.425556 0.000000 15 H 9.025661 8.040582 6.699733 5.748268 0.000000 16 H 8.705421 8.000674 6.625573 4.512542 2.481941 17 H 6.714463 6.278343 4.995250 2.190349 4.285768 18 H 5.092733 4.033704 2.854729 3.854297 4.275032 19 H 7.512029 6.382255 5.193866 5.492313 2.480436 20 H 3.390867 3.877903 3.426461 2.190394 7.791501 21 H 2.156547 3.408270 3.889964 4.512664 9.788895 22 H 1.087104 2.157532 3.395420 5.748363 10.058679 23 H 2.155940 1.086472 2.139648 5.492369 8.449738 24 H 3.385773 2.126323 1.082567 3.854329 6.041416 16 17 18 19 20 16 H 0.000000 17 H 2.465755 0.000000 18 H 4.970454 4.335889 0.000000 19 H 4.301637 4.963840 2.441962 0.000000 20 H 6.691118 4.338113 4.999891 7.116051 0.000000 21 H 8.983390 6.691188 6.272114 8.656701 2.465839 22 H 9.788862 7.791554 6.041575 8.449837 4.285823 23 H 8.656600 7.116064 4.405373 6.604770 4.963894 24 H 6.272004 4.999915 2.265309 4.405241 4.335915 21 22 23 24 21 H 0.000000 22 H 2.481941 0.000000 23 H 4.301719 2.480533 0.000000 24 H 4.970541 4.275121 2.441974 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.990523 0.481108 0.024759 2 6 0 -3.671476 -0.842123 -0.288310 3 6 0 -2.353029 -1.254059 -0.273229 4 6 0 -1.303683 -0.338561 0.022189 5 6 0 -1.656408 0.994246 0.364782 6 6 0 -2.980607 1.388589 0.361776 7 6 0 0.000025 -0.886853 0.000025 8 6 0 1.303734 -0.338585 -0.022172 9 6 0 2.353074 -1.254068 0.273220 10 6 0 3.671523 -0.842114 0.288250 11 6 0 3.990559 0.481099 -0.024826 12 6 0 2.980512 1.388666 -0.361817 13 6 0 1.656329 0.994315 -0.364659 14 1 0 -0.000035 -1.981906 0.000035 15 1 0 -5.029263 0.801761 0.025477 16 1 0 -4.459692 -1.548027 -0.534983 17 1 0 -2.107291 -2.286753 -0.513940 18 1 0 -0.902447 1.702189 0.684655 19 1 0 -3.240121 2.406691 0.638446 20 1 0 2.107268 -2.286722 0.514024 21 1 0 4.459760 -1.548001 0.534907 22 1 0 5.029286 0.801789 -0.025592 23 1 0 3.240028 2.406756 -0.638522 24 1 0 0.902333 1.702262 -0.684430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6094007 0.3904700 0.3456964 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.3523785677 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -497.980919801 A.U. after 16 cycles Convg = 0.5425D-08 -V/T = 2.0079 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 736426364 words. Actual scratch disk usage= 689725308 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8498746454D-01 E2= -0.2207314375D+00 alpha-beta T2 = 0.4474398024D+00 E2= -0.1248923818D+01 beta-beta T2 = 0.8498746454D-01 E2= -0.2207314375D+00 ANorm= 0.1271776211D+01 E2 = -0.1690386693D+01 EUMP2 = -0.49967130649489D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.74D-03 Max=1.01D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.49D-04 Max=3.84D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.71D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=6.62D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.23D-05 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-05 Max=9.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.17D-06 Max=1.13D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=3.68D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.06D-07 Max=8.49D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-07 Max=3.86D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.67D-08 Max=1.10D-06 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-09 Max=2.51D-07 LinEq1: Iter= 12 NonCon= 1 RMS=3.92D-09 Max=1.55D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-09 Max=3.45D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.32D-10 Max=5.30D-09 LinEq1: Iter= 15 NonCon= 1 RMS=8.40D-11 Max=1.99D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.71D-11 Max=5.68D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.003120652 -0.000026630 -0.000624750 2 6 -0.005278118 -0.001416225 0.002317823 3 6 0.000540698 0.000361011 0.005764030 4 6 -0.002506957 0.000445175 -0.000116563 5 6 0.008073661 -0.001645177 -0.003101504 6 6 -0.000014254 0.000373451 -0.004451526 7 6 -0.000574994 0.000645377 0.003522232 8 6 0.002374460 -0.000317621 0.000782349 9 6 -0.002291993 0.001615853 0.005070496 10 6 0.004392193 0.002421535 0.003188156 11 6 0.003083312 -0.000054465 0.000300815 12 6 0.001423792 -0.001843582 -0.003740579 13 6 -0.006622362 0.000022871 -0.005752416 14 1 0.000722166 -0.000809468 -0.004431409 15 1 0.003519804 0.000069345 0.001660228 16 1 0.003669984 0.000325057 -0.002165443 17 1 0.000318243 0.000380214 -0.004021723 18 1 0.000925767 -0.000479254 0.002456612 19 1 0.000513766 -0.000273049 0.004181406 20 1 0.000910677 -0.001763323 -0.003531855 21 1 -0.002847693 -0.001252574 -0.002929682 22 1 -0.003856269 0.000309029 0.000425511 23 1 -0.001747057 0.001669480 0.003460636 24 1 -0.001608174 0.001242970 0.001737155 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073661 RMS 0.002758108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018695938 RMS 0.003513674 Search for a local minimum. Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-03 DEPred=-8.43D-03 R= 3.76D-01 Trust test= 3.76D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01841 0.01852 0.01925 0.01928 0.01947 Eigenvalues --- 0.01947 0.02029 0.02040 0.02080 0.02094 Eigenvalues --- 0.02131 0.02133 0.02178 0.02180 0.02189 Eigenvalues --- 0.02192 0.02236 0.02238 0.02248 0.02249 Eigenvalues --- 0.02827 0.15933 0.15973 0.15995 0.15996 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16114 0.21432 0.21994 0.22000 Eigenvalues --- 0.22000 0.22532 0.23443 0.23622 0.24962 Eigenvalues --- 0.27638 0.32865 0.33393 0.33660 0.33760 Eigenvalues --- 0.33796 0.33893 0.33893 0.33893 0.33900 Eigenvalues --- 0.33904 0.38966 0.39814 0.40502 0.41225 Eigenvalues --- 0.42279 0.43892 0.44675 0.44717 0.44934 Eigenvalues --- 0.45002 0.47047 0.47089 0.48726 0.48740 Eigenvalues --- 0.570281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76311068D-03 EMin= 1.84128084D-02 Quartic linear search produced a step of -0.29366. Iteration 1 RMS(Cart)= 0.07866162 RMS(Int)= 0.00109932 Iteration 2 RMS(Cart)= 0.00189666 RMS(Int)= 0.00008145 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00008144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 0.00150 0.00012 0.00216 0.00227 2.64163 R2 2.64361 0.00250 -0.00139 0.00737 0.00595 2.64956 R3 2.05433 -0.00389 0.00610 -0.02318 -0.01708 2.03726 R4 2.61044 0.00059 0.00012 0.00063 0.00076 2.61120 R5 2.05314 -0.00427 0.00645 -0.02483 -0.01838 2.03476 R6 2.69015 -0.00060 0.00002 -0.00114 -0.00110 2.68905 R7 2.05693 -0.00402 0.00601 -0.02324 -0.01723 2.03970 R8 2.68458 -0.00249 -0.00256 0.00218 -0.00037 2.68421 R9 2.67299 -0.00665 -0.00210 -0.00536 -0.00746 2.66553 R10 2.61098 -0.00035 0.00040 -0.00160 -0.00121 2.60977 R11 2.04576 -0.00069 0.00978 -0.02572 -0.01594 2.02982 R12 2.05314 -0.00421 0.00640 -0.02457 -0.01818 2.03496 R13 2.67298 -0.00665 -0.00210 -0.00537 -0.00746 2.66551 R14 2.06935 -0.00456 0.00730 -0.02783 -0.02054 2.04881 R15 2.69011 -0.00060 0.00003 -0.00116 -0.00110 2.68901 R16 2.68464 -0.00251 -0.00254 0.00210 -0.00043 2.68421 R17 2.61045 0.00059 0.00012 0.00063 0.00076 2.61121 R18 2.05692 -0.00402 0.00601 -0.02324 -0.01723 2.03969 R19 2.63933 0.00151 0.00013 0.00214 0.00226 2.64159 R20 2.05314 -0.00427 0.00645 -0.02483 -0.01838 2.03477 R21 2.64389 0.00239 -0.00127 0.00688 0.00559 2.64947 R22 2.05433 -0.00389 0.00610 -0.02318 -0.01708 2.03725 R23 2.61096 -0.00035 0.00041 -0.00162 -0.00122 2.60974 R24 2.05313 -0.00421 0.00640 -0.02458 -0.01818 2.03496 R25 2.04575 -0.00069 0.00979 -0.02572 -0.01594 2.02982 A1 2.09863 0.00179 -0.00144 0.01007 0.00860 2.10724 A2 2.09193 -0.00078 0.00083 -0.00475 -0.00390 2.08803 A3 2.09243 -0.00101 0.00067 -0.00540 -0.00470 2.08773 A4 2.09220 -0.00125 0.00177 -0.00746 -0.00569 2.08651 A5 2.09522 0.00081 -0.00137 0.00566 0.00428 2.09950 A6 2.09573 0.00044 -0.00039 0.00173 0.00133 2.09706 A7 2.11067 -0.00293 -0.00099 -0.00658 -0.00752 2.10315 A8 2.08976 0.00200 -0.00084 0.00879 0.00792 2.09769 A9 2.08245 0.00093 0.00190 -0.00244 -0.00056 2.08189 A10 2.06051 0.00597 -0.00061 0.01845 0.01781 2.07832 A11 2.01182 0.00774 0.00836 0.00161 0.00987 2.02169 A12 2.20967 -0.01368 -0.00754 -0.01913 -0.02678 2.18288 A13 2.10042 -0.00296 0.00182 -0.01392 -0.01203 2.08839 A14 2.10814 -0.00116 -0.00373 0.00233 -0.00134 2.10680 A15 2.07314 0.00412 0.00230 0.01074 0.01308 2.08622 A16 2.10281 -0.00061 -0.00030 -0.00081 -0.00114 2.10166 A17 2.09068 0.00058 -0.00056 0.00331 0.00277 2.09345 A18 2.08957 0.00004 0.00090 -0.00253 -0.00160 2.08797 A19 2.34550 -0.01870 -0.01751 -0.01640 -0.03391 2.31159 A20 1.96880 0.00935 0.00875 0.00825 0.01700 1.98580 A21 1.96889 0.00934 0.00877 0.00814 0.01691 1.98580 A22 2.01183 0.00774 0.00836 0.00163 0.00988 2.02172 A23 2.20957 -0.01366 -0.00757 -0.01901 -0.02669 2.18287 A24 2.06060 0.00595 -0.00057 0.01830 0.01770 2.07830 A25 2.11066 -0.00294 -0.00098 -0.00658 -0.00753 2.10313 A26 2.08238 0.00094 0.00189 -0.00237 -0.00050 2.08188 A27 2.08984 0.00200 -0.00083 0.00872 0.00787 2.09771 A28 2.09221 -0.00126 0.00177 -0.00746 -0.00569 2.08652 A29 2.09573 0.00044 -0.00039 0.00173 0.00133 2.09706 A30 2.09520 0.00081 -0.00137 0.00565 0.00428 2.09948 A31 2.09862 0.00180 -0.00144 0.01009 0.00862 2.10724 A32 2.09197 -0.00078 0.00081 -0.00473 -0.00389 2.08808 A33 2.09241 -0.00102 0.00068 -0.00544 -0.00473 2.08768 A34 2.10279 -0.00060 -0.00031 -0.00078 -0.00112 2.10166 A35 2.09066 0.00057 -0.00054 0.00325 0.00273 2.09339 A36 2.08962 0.00004 0.00089 -0.00249 -0.00158 2.08804 A37 2.10036 -0.00294 0.00179 -0.01382 -0.01196 2.08841 A38 2.10820 -0.00117 -0.00370 0.00222 -0.00142 2.10678 A39 2.07313 0.00412 0.00230 0.01075 0.01309 2.08622 D1 -0.00709 0.00035 0.00135 0.00677 0.00812 0.00104 D2 3.12547 0.00006 0.00292 -0.00234 0.00062 3.12608 D3 -3.12768 0.00027 -0.00301 0.01085 0.00785 -3.11982 D4 0.00488 -0.00001 -0.00143 0.00174 0.00035 0.00523 D5 0.02107 0.00003 -0.00299 0.00364 0.00068 0.02175 D6 -3.10359 -0.00014 -0.00655 0.00529 -0.00121 -3.10480 D7 -3.14153 0.00011 0.00137 -0.00043 0.00096 -3.14058 D8 0.01699 -0.00006 -0.00220 0.00122 -0.00093 0.01606 D9 -0.03035 -0.00023 0.00410 -0.01185 -0.00771 -0.03806 D10 3.13759 -0.00012 -0.00011 -0.00139 -0.00140 3.13619 D11 3.12028 0.00006 0.00252 -0.00276 -0.00022 3.12006 D12 0.00504 0.00017 -0.00168 0.00770 0.00608 0.01112 D13 0.05269 0.00004 -0.00773 0.00740 -0.00042 0.05228 D14 -3.13783 0.00037 -0.00238 0.02577 0.02368 -3.11415 D15 -3.11514 -0.00006 -0.00357 -0.00285 -0.00654 -3.12168 D16 -0.02249 0.00028 0.00178 0.01551 0.01756 -0.00492 D17 -0.03853 0.00032 0.00604 0.00310 0.00917 -0.02936 D18 3.04383 0.00045 0.01774 -0.01359 0.00425 3.04808 D19 -3.12499 -0.00082 -0.00032 -0.01843 -0.01865 3.13955 D20 -0.04263 -0.00069 0.01139 -0.03511 -0.02357 -0.06620 D21 2.89579 0.00074 0.02072 -0.00316 0.01769 2.91349 D22 -0.24578 0.00074 0.02072 -0.00315 0.01770 -0.22807 D23 -0.29960 0.00183 0.02678 0.01833 0.04497 -0.25463 D24 2.84202 0.00183 0.02677 0.01834 0.04498 2.88700 D25 0.00255 -0.00043 -0.00083 -0.00868 -0.00947 -0.00692 D26 3.12723 -0.00026 0.00273 -0.01027 -0.00755 3.11968 D27 -3.08099 -0.00039 -0.01224 0.00794 -0.00414 -3.08513 D28 0.04369 -0.00022 -0.00867 0.00635 -0.00222 0.04147 D29 2.89585 0.00074 0.02071 -0.00311 0.01773 2.91358 D30 -0.29940 0.00183 0.02679 0.01825 0.04491 -0.25449 D31 -0.24576 0.00074 0.02071 -0.00313 0.01771 -0.22805 D32 2.84217 0.00183 0.02679 0.01824 0.04490 2.88706 D33 -3.13784 0.00037 -0.00238 0.02577 0.02369 -3.11416 D34 -0.02258 0.00028 0.00176 0.01562 0.01765 -0.00494 D35 0.05257 0.00004 -0.00776 0.00751 -0.00034 0.05223 D36 -3.11536 -0.00006 -0.00361 -0.00265 -0.00637 -3.12173 D37 -3.12491 -0.00082 -0.00030 -0.01851 -0.01871 3.13956 D38 -0.04268 -0.00069 0.01138 -0.03506 -0.02353 -0.06621 D39 -0.03831 0.00032 0.00608 0.00290 0.00901 -0.02930 D40 3.04391 0.00045 0.01776 -0.01366 0.00420 3.04811 D41 -0.03034 -0.00023 0.00409 -0.01184 -0.00770 -0.03804 D42 3.12028 0.00006 0.00252 -0.00275 -0.00022 3.12006 D43 3.13770 -0.00012 -0.00009 -0.00148 -0.00148 3.13622 D44 0.00513 0.00017 -0.00166 0.00761 0.00600 0.01114 D45 -0.00707 0.00035 0.00136 0.00673 0.00810 0.00103 D46 -3.12767 0.00027 -0.00301 0.01084 0.00785 -3.11982 D47 3.12550 0.00006 0.00293 -0.00238 0.00059 3.12609 D48 0.00489 -0.00001 -0.00143 0.00174 0.00034 0.00524 D49 0.02114 0.00003 -0.00298 0.00359 0.00063 0.02177 D50 -3.10356 -0.00014 -0.00656 0.00526 -0.00124 -3.10480 D51 -3.14144 0.00011 0.00139 -0.00052 0.00088 -3.14056 D52 0.01704 -0.00007 -0.00218 0.00116 -0.00099 0.01605 D53 0.00236 -0.00043 -0.00086 -0.00850 -0.00933 -0.00697 D54 -3.08105 -0.00039 -0.01224 0.00799 -0.00410 -3.08515 D55 3.12707 -0.00025 0.00271 -0.01012 -0.00743 3.11965 D56 0.04367 -0.00021 -0.00867 0.00637 -0.00219 0.04147 Item Value Threshold Converged? Maximum Force 0.018696 0.000450 NO RMS Force 0.003514 0.000300 NO Maximum Displacement 0.242464 0.001800 NO RMS Displacement 0.079060 0.001200 NO Predicted change in Energy=-1.747391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013172 0.007576 0.025856 2 6 0 0.004720 -0.047463 1.422546 3 6 0 1.214620 -0.029914 2.089756 4 6 0 2.438836 -0.003051 1.364873 5 6 0 2.400035 0.070347 -0.053122 6 6 0 1.181942 0.079034 -0.703832 7 6 0 3.614798 -0.021678 2.143580 8 6 0 4.969273 -0.241769 1.817165 9 6 0 5.913596 0.100839 2.824980 10 6 0 7.268348 -0.045119 2.595421 11 6 0 7.708234 -0.576304 1.379537 12 6 0 6.790579 -0.960730 0.391689 13 6 0 5.434549 -0.796308 0.595037 14 1 0 3.444625 0.170322 3.196972 15 1 0 -0.956864 0.014349 -0.495328 16 1 0 -0.917802 -0.087806 1.976367 17 1 0 1.240315 -0.066930 3.168175 18 1 0 3.304870 0.178246 -0.621806 19 1 0 1.152442 0.155158 -1.777587 20 1 0 5.562336 0.505214 3.762057 21 1 0 7.978787 0.234502 3.354686 22 1 0 8.763991 -0.709603 1.206802 23 1 0 7.141914 -1.399914 -0.526620 24 1 0 4.741719 -1.143359 -0.148807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397889 0.000000 3 C 2.401783 1.381786 0.000000 4 C 2.793818 2.435204 1.422984 0.000000 5 C 2.415314 2.815850 2.450956 1.420423 0.000000 6 C 1.402087 2.433791 2.795903 2.421995 1.381032 7 C 4.200926 3.681469 2.400796 1.410538 2.511895 8 C 5.300539 4.984001 3.770492 2.581601 3.193177 9 C 6.555179 6.074835 4.757943 3.770499 4.541972 10 C 7.721786 7.357713 6.074830 4.983995 5.543337 11 C 7.860882 7.721764 6.555149 5.300508 5.536032 12 C 6.882040 6.924204 5.902641 4.560910 4.531871 13 C 5.536050 5.543336 4.541954 3.193149 3.221719 14 H 4.694553 3.876721 2.497788 2.097203 3.415301 15 H 1.078070 2.146325 3.376383 3.871877 3.386363 16 H 2.152196 1.076751 2.136219 3.412935 3.892541 17 H 3.383925 2.138760 1.079360 2.166202 3.426449 18 H 3.384966 3.888613 3.430021 2.174805 1.074137 19 H 2.152404 3.405756 3.872268 3.399249 2.130132 20 H 6.730017 6.055234 4.688879 3.970023 4.974420 21 H 8.660486 8.209654 6.886503 5.891252 6.539310 22 H 8.885245 8.786911 7.631159 6.366458 6.534193 23 H 7.313105 7.521164 6.622321 5.258129 4.987112 24 H 4.895319 5.109726 4.323350 2.982415 2.639266 6 7 8 9 10 6 C 0.000000 7 C 3.746556 0.000000 8 C 4.560945 1.410528 0.000000 9 C 5.902672 2.400789 1.422960 0.000000 10 C 6.924220 3.681459 2.435180 1.381795 0.000000 11 C 6.882033 4.200903 2.793804 2.401782 1.397867 12 C 5.808449 3.746535 2.421992 2.795878 2.433730 13 C 4.531881 2.511877 1.420420 2.450920 2.815785 14 H 4.510470 1.084186 2.097197 2.497803 3.876743 15 H 2.149919 5.278753 6.366500 7.631196 8.786944 16 H 3.408845 4.536165 5.891239 6.886488 8.209635 17 H 3.875197 2.586506 3.970003 4.688868 6.055222 18 H 2.126827 2.789871 2.982487 4.323399 5.109756 19 H 1.076854 4.633575 5.258136 6.622323 7.521145 20 H 6.270060 2.586502 2.166174 1.079359 2.138781 21 H 7.917881 4.536167 3.412914 2.136228 1.076752 22 H 7.858750 5.278729 3.871860 3.376399 2.146334 23 H 6.143286 4.633578 3.399265 3.872241 3.405671 24 H 3.804512 2.789831 2.174786 3.429976 3.888544 11 12 13 14 15 11 C 0.000000 12 C 1.402040 0.000000 13 C 2.415261 1.381015 0.000000 14 H 4.694559 4.510465 3.415295 0.000000 15 H 8.885264 7.858782 6.534235 5.747219 0.000000 16 H 8.660446 7.917849 6.539297 4.537320 2.474114 17 H 6.729982 6.270022 4.974397 2.217228 4.272641 18 H 4.895338 3.804551 2.639317 3.821343 4.266760 19 H 7.313062 6.143253 4.987090 5.477278 2.472486 20 H 3.383927 3.875171 3.426414 2.217245 7.801683 21 H 2.152166 3.408778 3.892478 4.537358 9.732263 22 H 1.078067 2.149844 3.386291 5.747234 9.895271 23 H 2.152321 1.076852 2.130153 5.477292 8.221395 24 H 3.384907 2.126808 1.074132 3.821315 5.825309 16 17 18 19 20 16 H 0.000000 17 H 2.465423 0.000000 18 H 4.965102 4.322783 0.000000 19 H 4.293846 4.951526 2.443217 0.000000 20 H 6.747781 4.399990 4.941793 7.089243 0.000000 21 H 9.008493 6.747789 6.136869 8.540815 2.465456 22 H 9.732214 7.801648 5.825298 8.221319 4.272670 23 H 8.540819 7.089233 4.150007 6.313236 4.951498 24 H 6.136835 4.941751 2.008707 4.149938 4.322738 21 22 23 24 21 H 0.000000 22 H 2.474122 0.000000 23 H 4.293740 2.472330 0.000000 24 H 4.965035 4.266672 2.443256 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.930381 0.530986 0.023629 2 6 0 -3.669884 -0.813489 -0.256769 3 6 0 -2.367682 -1.274967 -0.231450 4 6 0 -1.290408 -0.383287 0.031740 5 6 0 -1.576359 0.975354 0.331621 6 6 0 -2.885582 1.414870 0.328573 7 6 0 0.000003 -0.952017 0.000049 8 6 0 1.290414 -0.383317 -0.031696 9 6 0 2.367690 -1.274970 0.231456 10 6 0 3.669890 -0.813458 0.256705 11 6 0 3.930359 0.530997 -0.023703 12 6 0 2.885572 1.414840 -0.328594 13 6 0 1.576365 0.975325 -0.331557 14 1 0 -0.000011 -2.036203 0.000068 15 1 0 -4.947599 0.888060 0.024096 16 1 0 -4.479004 -1.489227 -0.476071 17 1 0 -2.155243 -2.312175 -0.441423 18 1 0 -0.791785 1.650795 0.617966 19 1 0 -3.103635 2.440024 0.575812 20 1 0 2.155258 -2.312171 0.441465 21 1 0 4.479039 -1.489173 0.475979 22 1 0 4.947554 0.888129 -0.024231 23 1 0 3.103671 2.439981 -0.575836 24 1 0 0.791774 1.650761 -0.617850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5802066 0.4016662 0.3526156 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.7489160870 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -497.983056343 A.U. after 13 cycles Convg = 0.8802D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 739532488 words. Actual scratch disk usage= 692894408 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8490398347D-01 E2= -0.2208434425D+00 alpha-beta T2 = 0.4461160761D+00 E2= -0.1248379457D+01 beta-beta T2 = 0.8490398347D-01 E2= -0.2208434425D+00 ANorm= 0.1271190011D+01 E2 = -0.1690066342D+01 EUMP2 = -0.49967312268532D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=9.98D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.37D-04 Max=3.82D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.68D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=6.58D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.18D-05 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-05 Max=9.62D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.28D-06 Max=1.21D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.86D-06 Max=3.61D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.31D-07 Max=9.03D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-07 Max=3.17D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.47D-08 Max=7.40D-07 LinEq1: Iter= 11 NonCon= 1 RMS=7.41D-09 Max=1.06D-07 LinEq1: Iter= 12 NonCon= 1 RMS=3.41D-09 Max=1.07D-07 LinEq1: Iter= 13 NonCon= 1 RMS=7.33D-10 Max=1.54D-08 LinEq1: Iter= 14 NonCon= 1 RMS=2.14D-10 Max=6.87D-09 LinEq1: Iter= 15 NonCon= 1 RMS=7.23D-11 Max=2.36D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.51D-11 Max=4.02D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.002778644 -0.000049669 0.001280519 2 6 0.001990074 -0.000052998 -0.002348759 3 6 0.001013700 0.000011199 -0.002325439 4 6 -0.001165169 -0.000170812 -0.000446062 5 6 -0.001704595 -0.000562848 0.001953320 6 6 -0.000947904 -0.000530904 0.002858739 7 6 0.000201440 -0.000236820 -0.001293249 8 6 0.001254165 0.000071709 -0.000114478 9 6 -0.000240465 -0.000863487 -0.002362228 10 6 -0.001175817 -0.000858282 -0.002686482 11 6 -0.003004995 0.000334299 0.000281414 12 6 0.000053287 0.001524594 0.002618246 13 6 0.001038351 0.001288505 0.002055084 14 1 -0.000444319 0.000501351 0.002751895 15 1 -0.002243444 0.000066418 -0.001433168 16 1 -0.002384404 -0.000078377 0.001113756 17 1 0.000396781 0.000094347 0.002318121 18 1 0.003306030 0.001681467 -0.001078344 19 1 -0.000589405 0.000184333 -0.002698651 20 1 -0.001086369 0.000686674 0.001972277 21 1 0.001929496 0.000589715 0.001690378 22 1 0.002569548 -0.000428358 -0.000559105 23 1 0.001365010 -0.001069601 -0.002157829 24 1 -0.002909641 -0.002132456 -0.001389956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306030 RMS 0.001581344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004478529 RMS 0.001173693 Search for a local minimum. Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.82D-03 DEPred=-1.75D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5298D-01 Trust test= 1.04D+00 RLast= 1.51D-01 DXMaxT set to 4.53D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01790 0.01849 0.01922 0.01924 0.01947 Eigenvalues --- 0.01947 0.02042 0.02043 0.02086 0.02097 Eigenvalues --- 0.02131 0.02134 0.02179 0.02182 0.02191 Eigenvalues --- 0.02193 0.02236 0.02238 0.02249 0.02249 Eigenvalues --- 0.02813 0.15819 0.15968 0.15992 0.15996 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16050 0.16087 0.21943 0.21994 0.22001 Eigenvalues --- 0.22007 0.23044 0.23455 0.23565 0.24991 Eigenvalues --- 0.31861 0.32888 0.33660 0.33760 0.33775 Eigenvalues --- 0.33890 0.33893 0.33893 0.33900 0.33904 Eigenvalues --- 0.34991 0.39538 0.39778 0.41273 0.41541 Eigenvalues --- 0.43367 0.43892 0.44713 0.44832 0.45001 Eigenvalues --- 0.46119 0.47002 0.47084 0.48739 0.49229 Eigenvalues --- 0.506311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04871408D-03 EMin= 1.78979760D-02 Quartic linear search produced a step of -0.06961. Iteration 1 RMS(Cart)= 0.07384493 RMS(Int)= 0.00118943 Iteration 2 RMS(Cart)= 0.00237236 RMS(Int)= 0.00002295 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00002293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64163 -0.00034 -0.00016 -0.00011 -0.00027 2.64136 R2 2.64956 -0.00094 -0.00041 -0.00049 -0.00090 2.64866 R3 2.03726 0.00266 0.00119 0.00322 0.00440 2.04166 R4 2.61120 0.00101 -0.00005 0.00198 0.00192 2.61311 R5 2.03476 0.00262 0.00128 0.00284 0.00412 2.03888 R6 2.68905 -0.00111 0.00008 -0.00255 -0.00248 2.68656 R7 2.03970 0.00232 0.00120 0.00234 0.00354 2.04323 R8 2.68421 -0.00052 0.00003 -0.00130 -0.00128 2.68294 R9 2.66553 0.00008 0.00052 -0.00172 -0.00120 2.66433 R10 2.60977 0.00081 0.00008 0.00120 0.00129 2.61106 R11 2.02982 0.00352 0.00111 0.00600 0.00711 2.03693 R12 2.03496 0.00272 0.00127 0.00314 0.00440 2.03936 R13 2.66551 0.00009 0.00052 -0.00170 -0.00118 2.66433 R14 2.04881 0.00283 0.00143 0.00317 0.00460 2.05341 R15 2.68901 -0.00109 0.00008 -0.00251 -0.00244 2.68656 R16 2.68421 -0.00051 0.00003 -0.00131 -0.00127 2.68293 R17 2.61121 0.00100 -0.00005 0.00196 0.00190 2.61312 R18 2.03969 0.00232 0.00120 0.00234 0.00354 2.04323 R19 2.64159 -0.00032 -0.00016 -0.00007 -0.00023 2.64135 R20 2.03477 0.00262 0.00128 0.00284 0.00411 2.03888 R21 2.64947 -0.00090 -0.00039 -0.00048 -0.00086 2.64861 R22 2.03725 0.00266 0.00119 0.00322 0.00441 2.04166 R23 2.60974 0.00082 0.00008 0.00122 0.00132 2.61106 R24 2.03496 0.00272 0.00127 0.00314 0.00441 2.03936 R25 2.02982 0.00353 0.00111 0.00601 0.00712 2.03693 A1 2.10724 0.00005 -0.00060 0.00211 0.00150 2.10874 A2 2.08803 0.00015 0.00027 -0.00009 0.00017 2.08820 A3 2.08773 -0.00020 0.00033 -0.00217 -0.00186 2.08587 A4 2.08651 0.00023 0.00040 -0.00040 -0.00002 2.08648 A5 2.09950 -0.00039 -0.00030 -0.00100 -0.00129 2.09821 A6 2.09706 0.00017 -0.00009 0.00134 0.00126 2.09832 A7 2.10315 -0.00054 0.00052 -0.00404 -0.00355 2.09960 A8 2.09769 0.00062 -0.00055 0.00473 0.00418 2.10187 A9 2.08189 -0.00008 0.00004 -0.00095 -0.00091 2.08098 A10 2.07832 0.00048 -0.00124 0.00579 0.00455 2.08287 A11 2.02169 0.00201 -0.00069 0.00972 0.00904 2.03073 A12 2.18288 -0.00249 0.00186 -0.01538 -0.01350 2.16938 A13 2.08839 -0.00007 0.00084 -0.00322 -0.00244 2.08595 A14 2.10680 -0.00080 0.00009 -0.00527 -0.00524 2.10156 A15 2.08622 0.00085 -0.00091 0.00730 0.00631 2.09254 A16 2.10166 -0.00016 0.00008 -0.00092 -0.00083 2.10083 A17 2.09345 -0.00045 -0.00019 -0.00194 -0.00214 2.09131 A18 2.08797 0.00061 0.00011 0.00277 0.00287 2.09084 A19 2.31159 -0.00448 0.00236 -0.02655 -0.02419 2.28740 A20 1.98580 0.00224 -0.00118 0.01329 0.01210 1.99790 A21 1.98580 0.00224 -0.00118 0.01326 0.01209 1.99789 A22 2.02172 0.00200 -0.00069 0.00971 0.00903 2.03075 A23 2.18287 -0.00249 0.00186 -0.01536 -0.01349 2.16938 A24 2.07830 0.00049 -0.00123 0.00579 0.00455 2.08285 A25 2.10313 -0.00053 0.00052 -0.00402 -0.00353 2.09960 A26 2.08188 -0.00008 0.00003 -0.00093 -0.00089 2.08099 A27 2.09771 0.00061 -0.00055 0.00469 0.00414 2.10186 A28 2.08652 0.00022 0.00040 -0.00042 -0.00004 2.08648 A29 2.09706 0.00017 -0.00009 0.00134 0.00125 2.09832 A30 2.09948 -0.00039 -0.00030 -0.00097 -0.00126 2.09822 A31 2.10724 0.00005 -0.00060 0.00212 0.00151 2.10875 A32 2.08808 0.00014 0.00027 -0.00013 0.00013 2.08821 A33 2.08768 -0.00019 0.00033 -0.00214 -0.00182 2.08586 A34 2.10166 -0.00016 0.00008 -0.00092 -0.00083 2.10084 A35 2.09339 -0.00044 -0.00019 -0.00189 -0.00210 2.09129 A36 2.08804 0.00060 0.00011 0.00273 0.00282 2.09086 A37 2.08841 -0.00007 0.00083 -0.00323 -0.00245 2.08596 A38 2.10678 -0.00080 0.00010 -0.00527 -0.00524 2.10155 A39 2.08622 0.00085 -0.00091 0.00731 0.00632 2.09255 D1 0.00104 -0.00010 -0.00057 -0.00226 -0.00283 -0.00179 D2 3.12608 -0.00012 -0.00004 -0.00623 -0.00626 3.11982 D3 -3.11982 0.00007 -0.00055 0.00615 0.00561 -3.11422 D4 0.00523 0.00004 -0.00002 0.00218 0.00217 0.00740 D5 0.02175 0.00012 -0.00005 0.00626 0.00622 0.02797 D6 -3.10480 0.00025 0.00008 0.01248 0.01256 -3.09224 D7 -3.14058 -0.00005 -0.00007 -0.00212 -0.00218 3.14043 D8 0.01606 0.00009 0.00006 0.00409 0.00416 0.02022 D9 -0.03806 -0.00013 0.00054 -0.00918 -0.00863 -0.04669 D10 3.13619 0.00001 0.00010 0.00011 0.00024 3.13643 D11 3.12006 -0.00010 0.00002 -0.00519 -0.00517 3.11489 D12 0.01112 0.00004 -0.00042 0.00410 0.00370 0.01482 D13 0.05228 0.00033 0.00003 0.01678 0.01683 0.06911 D14 -3.11415 0.00026 -0.00165 0.02235 0.02073 -3.09343 D15 -3.12168 0.00021 0.00046 0.00768 0.00816 -3.11352 D16 -0.00492 0.00013 -0.00122 0.01325 0.01206 0.00714 D17 -0.02936 -0.00033 -0.00064 -0.01278 -0.01344 -0.04280 D18 3.04808 -0.00073 -0.00030 -0.03412 -0.03438 3.01370 D19 3.13955 -0.00032 0.00130 -0.01933 -0.01804 3.12151 D20 -0.06620 -0.00072 0.00164 -0.04067 -0.03898 -0.10518 D21 2.91349 -0.00109 -0.00123 -0.04642 -0.04766 2.86583 D22 -0.22807 -0.00109 -0.00123 -0.04644 -0.04768 -0.27575 D23 -0.25463 -0.00111 -0.00313 -0.04010 -0.04323 -0.29786 D24 2.88700 -0.00111 -0.00313 -0.04012 -0.04325 2.84375 D25 -0.00692 0.00008 0.00066 0.00140 0.00203 -0.00489 D26 3.11968 -0.00006 0.00053 -0.00484 -0.00435 3.11532 D27 -3.08513 0.00054 0.00029 0.02295 0.02329 -3.06184 D28 0.04147 0.00040 0.00015 0.01671 0.01690 0.05837 D29 2.91358 -0.00109 -0.00123 -0.04645 -0.04768 2.86589 D30 -0.25449 -0.00112 -0.00313 -0.04020 -0.04333 -0.29782 D31 -0.22805 -0.00109 -0.00123 -0.04643 -0.04766 -0.27571 D32 2.88706 -0.00112 -0.00313 -0.04018 -0.04331 2.84376 D33 -3.11416 0.00026 -0.00165 0.02235 0.02072 -3.09344 D34 -0.00494 0.00014 -0.00123 0.01330 0.01210 0.00716 D35 0.05223 0.00034 0.00002 0.01685 0.01689 0.06912 D36 -3.12173 0.00021 0.00044 0.00780 0.00826 -3.11347 D37 3.13956 -0.00032 0.00130 -0.01937 -0.01808 3.12149 D38 -0.06621 -0.00072 0.00164 -0.04066 -0.03897 -0.10518 D39 -0.02930 -0.00033 -0.00063 -0.01290 -0.01354 -0.04285 D40 3.04811 -0.00073 -0.00029 -0.03418 -0.03444 3.01368 D41 -0.03804 -0.00013 0.00054 -0.00918 -0.00863 -0.04666 D42 3.12006 -0.00010 0.00002 -0.00519 -0.00516 3.11490 D43 3.13622 0.00001 0.00010 0.00007 0.00020 3.13642 D44 0.01114 0.00004 -0.00042 0.00405 0.00366 0.01479 D45 0.00103 -0.00010 -0.00056 -0.00229 -0.00284 -0.00182 D46 -3.11982 0.00007 -0.00055 0.00615 0.00560 -3.11422 D47 3.12609 -0.00012 -0.00004 -0.00626 -0.00628 3.11981 D48 0.00524 0.00004 -0.00002 0.00217 0.00216 0.00740 D49 0.02177 0.00012 -0.00004 0.00623 0.00619 0.02797 D50 -3.10480 0.00025 0.00009 0.01249 0.01257 -3.09223 D51 -3.14056 -0.00005 -0.00006 -0.00217 -0.00222 3.14041 D52 0.01605 0.00009 0.00007 0.00408 0.00416 0.02021 D53 -0.00697 0.00008 0.00065 0.00149 0.00212 -0.00486 D54 -3.08515 0.00054 0.00029 0.02299 0.02333 -3.06182 D55 3.11965 -0.00006 0.00052 -0.00478 -0.00430 3.11535 D56 0.04147 0.00040 0.00015 0.01672 0.01691 0.05838 Item Value Threshold Converged? Maximum Force 0.004479 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.263157 0.001800 NO RMS Displacement 0.075100 0.001200 NO Predicted change in Energy=-5.617688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030630 -0.004493 -0.004341 2 6 0 0.012593 -0.100508 1.389987 3 6 0 1.203632 -0.063229 2.091537 4 6 0 2.442311 0.014654 1.398176 5 6 0 2.441250 0.139066 -0.016111 6 6 0 1.240259 0.131149 -0.699262 7 6 0 3.606907 -0.012789 2.192398 8 6 0 4.954823 -0.247098 1.851747 9 6 0 5.925358 0.133299 2.818442 10 6 0 7.273748 -0.007007 2.545866 11 6 0 7.676481 -0.577777 1.335200 12 6 0 6.730849 -1.011235 0.395873 13 6 0 5.380243 -0.850330 0.638978 14 1 0 3.436370 0.179643 3.248158 15 1 0 -0.900483 -0.007840 -0.552323 16 1 0 -0.925437 -0.184452 1.916429 17 1 0 1.205936 -0.131539 3.170607 18 1 0 3.361156 0.317503 -0.548838 19 1 0 1.232633 0.249851 -1.771871 20 1 0 5.597895 0.568486 3.752489 21 1 0 8.009687 0.304928 3.270559 22 1 0 8.729025 -0.711481 1.131385 23 1 0 7.058634 -1.491149 -0.513456 24 1 0 4.658193 -1.252013 -0.053237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397746 0.000000 3 C 2.402517 1.382800 0.000000 4 C 2.789915 2.432460 1.421669 0.000000 5 C 2.414920 2.816538 2.452509 1.419748 0.000000 6 C 1.401612 2.434295 2.797800 2.420278 1.381716 7 C 4.197082 3.683837 2.405920 1.409903 2.501865 8 C 5.267978 4.965919 3.763342 2.566507 3.155323 9 C 6.537195 6.087359 4.781392 3.763356 4.491517 10 C 7.678954 7.353175 6.087355 4.965929 5.471572 11 C 7.783448 7.678930 6.537169 5.267967 5.454130 12 C 6.787241 6.852201 5.858679 4.522015 4.460222 13 C 5.454141 5.471555 4.491496 3.155316 3.169498 14 H 4.712932 3.905577 2.526238 2.106611 3.412823 15 H 1.080401 2.148223 3.379403 3.870300 3.387667 16 H 2.153092 1.078929 2.139694 3.413203 3.895376 17 H 3.387888 2.143744 1.081233 2.165989 3.428469 18 H 3.390068 3.891870 3.430954 2.174133 1.077898 19 H 2.152595 3.407139 3.876181 3.401152 2.134414 20 H 6.740661 6.101194 4.739976 3.975831 4.934688 21 H 8.630531 8.225232 6.917226 5.880965 6.468168 22 H 8.800669 8.741644 7.614043 6.334131 6.447967 23 H 7.201540 7.429917 6.565515 5.218449 4.921908 24 H 4.793020 4.999046 4.236420 2.936184 2.617501 6 7 8 9 10 6 C 0.000000 7 C 3.739444 0.000000 8 C 4.522024 1.409901 0.000000 9 C 5.858703 2.405927 1.421668 0.000000 10 C 6.852221 3.683843 2.432460 1.382801 0.000000 11 C 6.787235 4.197074 2.789909 2.402513 1.397743 12 C 5.714100 3.739440 2.420277 2.797787 2.434273 13 C 4.460230 2.501861 1.419746 2.452497 2.816519 14 H 4.517453 1.086619 2.106602 2.526235 3.905576 15 H 2.150275 5.277318 6.334145 7.614071 8.741672 16 H 3.410525 4.543982 5.880949 6.917224 8.225224 17 H 3.878927 2.595314 3.975789 4.739948 6.101160 18 H 2.134376 2.771978 2.936214 4.236465 4.999088 19 H 1.079184 4.628347 5.218454 6.565534 7.429933 20 H 6.244865 2.595341 2.165996 1.081233 2.143739 21 H 7.849511 4.543989 3.413203 2.139694 1.078929 22 H 7.755186 5.277310 3.870293 3.379402 2.148225 23 H 6.043166 4.628349 3.401157 3.876169 3.407111 24 H 3.743362 2.771959 2.174121 3.430938 3.891851 11 12 13 14 15 11 C 0.000000 12 C 1.401585 0.000000 13 C 2.414895 1.381712 0.000000 14 H 4.712922 4.517445 3.412815 0.000000 15 H 8.800674 7.755198 6.447984 5.769497 0.000000 16 H 8.630499 7.849482 6.468142 4.575088 2.475187 17 H 6.740608 6.244812 4.934637 2.253372 4.279312 18 H 4.793031 3.743375 2.617527 3.800242 4.274041 19 H 7.201530 6.043164 4.921916 5.482890 2.470604 20 H 3.387879 3.878914 3.428464 2.253383 7.816167 21 H 2.153094 3.410503 3.895359 4.575087 9.700689 22 H 1.080401 2.150241 3.387637 5.769490 9.800887 23 H 2.152559 1.079185 2.134420 5.482889 8.096249 24 H 3.390045 2.134379 1.077898 3.800223 5.718036 16 17 18 19 20 16 H 0.000000 17 H 2.473563 0.000000 18 H 4.970350 4.322139 0.000000 19 H 4.295281 4.957244 2.455809 0.000000 20 H 6.818496 4.485301 4.854627 7.048092 0.000000 21 H 9.050392 6.818469 6.016377 8.447343 2.473552 22 H 9.700653 7.816113 5.718039 8.096230 4.279308 23 H 8.447318 7.048045 4.116287 6.209427 4.957231 24 H 6.016327 4.854556 2.095544 4.116280 4.322129 21 22 23 24 21 H 0.000000 22 H 2.475197 0.000000 23 H 4.295249 2.470545 0.000000 24 H 4.970331 4.274011 2.455830 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 3.891649 0.571939 -0.025391 2 6 0 3.664437 -0.768622 0.298594 3 6 0 2.376200 -1.269919 0.262809 4 6 0 1.282449 -0.415631 -0.045480 5 6 0 1.533756 0.936295 -0.398786 6 6 0 2.830604 1.412955 -0.387871 7 6 0 0.000001 -0.999659 -0.000035 8 6 0 -1.282447 -0.415638 0.045442 9 6 0 -2.376214 -1.269918 -0.262811 10 6 0 -3.664450 -0.768611 -0.298551 11 6 0 -3.891633 0.571955 0.025421 12 6 0 -2.830594 1.412948 0.387869 13 6 0 -1.533753 0.936279 0.398775 14 1 0 -0.000004 -2.086278 -0.000049 15 1 0 4.900403 0.958816 -0.022669 16 1 0 4.490802 -1.412471 0.556794 17 1 0 2.184778 -2.305888 0.506100 18 1 0 0.732636 1.566674 -0.749063 19 1 0 3.029541 2.432888 -0.679076 20 1 0 -2.184823 -2.305897 -0.506082 21 1 0 -4.490828 -1.412457 -0.556718 22 1 0 -4.900379 0.958852 0.022732 23 1 0 -3.029537 2.432881 0.679068 24 1 0 -0.732618 1.566641 0.749048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5502243 0.4068291 0.3580616 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.0871966031 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -497.983049961 A.U. after 16 cycles Convg = 0.5104D-08 -V/T = 2.0077 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 743362208 words. Actual scratch disk usage= 696705696 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8504127541D-01 E2= -0.2210319137D+00 alpha-beta T2 = 0.4465972100D+00 E2= -0.1248858515D+01 beta-beta T2 = 0.8504127541D-01 E2= -0.2210319137D+00 ANorm= 0.1271487224D+01 E2 = -0.1690922342D+01 EUMP2 = -0.49967397230273D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=9.93D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.39D-04 Max=3.82D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.69D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=6.63D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.24D-05 Max=1.71D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-05 Max=9.58D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.34D-06 Max=1.27D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.91D-06 Max=3.80D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-07 Max=1.00D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-07 Max=4.70D-06 LinEq1: Iter= 10 NonCon= 1 RMS=3.70D-08 Max=8.50D-07 LinEq1: Iter= 11 NonCon= 1 RMS=9.89D-09 Max=4.21D-07 LinEq1: Iter= 12 NonCon= 1 RMS=4.49D-09 Max=1.40D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.43D-09 Max=4.77D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.39D-10 Max=5.94D-09 LinEq1: Iter= 15 NonCon= 1 RMS=9.30D-11 Max=2.29D-09 LinEq1: Iter= 16 NonCon= 0 RMS=3.15D-11 Max=5.48D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.001257718 0.000104277 -0.000007374 2 6 0.001425217 0.000088495 -0.000495208 3 6 0.000014132 -0.000350899 -0.001108954 4 6 -0.000251650 -0.000179034 -0.000042597 5 6 -0.000600346 0.000156276 0.000129257 6 6 -0.000667623 -0.000245499 0.001014626 7 6 -0.000052762 0.000057897 0.000325591 8 6 0.000265836 0.000165953 -0.000022534 9 6 0.000346684 -0.000053426 -0.001107386 10 6 -0.001211343 -0.000329469 -0.000840299 11 6 -0.001182322 -0.000166137 -0.000342869 12 6 0.000329241 0.000608363 0.001005272 13 6 0.000515287 -0.000067563 0.000348060 14 1 -0.000194323 0.000218619 0.001198142 15 1 -0.000818650 -0.000076301 -0.000525305 16 1 -0.000948819 -0.000066385 0.000417871 17 1 0.000040486 0.000026277 0.000970179 18 1 0.001431864 0.000440962 -0.000023459 19 1 -0.000260532 0.000095860 -0.001033428 20 1 -0.000337100 0.000308335 0.000857477 21 1 0.000778096 0.000258230 0.000637167 22 1 0.000943457 -0.000062367 -0.000241604 23 1 0.000554858 -0.000431625 -0.000805786 24 1 -0.001377404 -0.000500841 -0.000306838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431864 RMS 0.000632195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004158643 RMS 0.000721635 Search for a local minimum. Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.50D-04 DEPred=-5.62D-04 R= 1.51D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 7.6182D-01 5.1425D-01 Trust test= 1.51D+00 RLast= 1.71D-01 DXMaxT set to 5.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.01848 0.01923 0.01936 0.01947 Eigenvalues --- 0.01947 0.02032 0.02045 0.02068 0.02103 Eigenvalues --- 0.02128 0.02133 0.02172 0.02181 0.02193 Eigenvalues --- 0.02195 0.02237 0.02238 0.02249 0.02253 Eigenvalues --- 0.02276 0.15733 0.15943 0.15986 0.15993 Eigenvalues --- 0.15996 0.15997 0.15997 0.15998 0.16000 Eigenvalues --- 0.16030 0.16084 0.21956 0.21990 0.22001 Eigenvalues --- 0.22119 0.23392 0.23454 0.23460 0.24994 Eigenvalues --- 0.30596 0.32897 0.33660 0.33760 0.33788 Eigenvalues --- 0.33893 0.33893 0.33896 0.33900 0.33904 Eigenvalues --- 0.34764 0.38840 0.39768 0.40077 0.41279 Eigenvalues --- 0.41874 0.43892 0.44657 0.44716 0.45000 Eigenvalues --- 0.45318 0.47081 0.47218 0.47834 0.48739 Eigenvalues --- 0.494561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12445320D-04 EMin= 1.21382579D-02 Quartic linear search produced a step of 0.89089. Iteration 1 RMS(Cart)= 0.09822237 RMS(Int)= 0.00186281 Iteration 2 RMS(Cart)= 0.00408049 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00004071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64136 0.00031 -0.00024 0.00172 0.00147 2.64283 R2 2.64866 -0.00068 -0.00080 -0.00113 -0.00192 2.64674 R3 2.04166 0.00097 0.00392 -0.00142 0.00250 2.04417 R4 2.61311 -0.00003 0.00171 -0.00157 0.00012 2.61324 R5 2.03888 0.00103 0.00367 -0.00108 0.00258 2.04146 R6 2.68656 -0.00052 -0.00221 -0.00062 -0.00284 2.68373 R7 2.04323 0.00097 0.00315 -0.00075 0.00240 2.04564 R8 2.68294 0.00017 -0.00114 0.00243 0.00130 2.68424 R9 2.66433 -0.00012 -0.00107 0.00007 -0.00100 2.66333 R10 2.61106 0.00036 0.00115 0.00023 0.00139 2.61246 R11 2.03693 0.00131 0.00633 -0.00236 0.00397 2.04090 R12 2.03936 0.00104 0.00392 -0.00124 0.00268 2.04205 R13 2.66433 -0.00012 -0.00105 0.00006 -0.00100 2.66333 R14 2.05341 0.00123 0.00410 -0.00055 0.00354 2.05696 R15 2.68656 -0.00052 -0.00218 -0.00065 -0.00283 2.68373 R16 2.68293 0.00018 -0.00114 0.00243 0.00130 2.68423 R17 2.61312 -0.00003 0.00169 -0.00157 0.00012 2.61323 R18 2.04323 0.00097 0.00315 -0.00075 0.00241 2.04564 R19 2.64135 0.00031 -0.00021 0.00170 0.00149 2.64284 R20 2.03888 0.00103 0.00367 -0.00108 0.00258 2.04146 R21 2.64861 -0.00065 -0.00077 -0.00113 -0.00189 2.64672 R22 2.04166 0.00097 0.00393 -0.00142 0.00251 2.04417 R23 2.61106 0.00036 0.00117 0.00022 0.00141 2.61246 R24 2.03936 0.00104 0.00393 -0.00124 0.00268 2.04205 R25 2.03693 0.00131 0.00634 -0.00237 0.00397 2.04090 A1 2.10874 0.00007 0.00134 0.00078 0.00211 2.11085 A2 2.08820 0.00000 0.00015 -0.00073 -0.00058 2.08762 A3 2.08587 -0.00007 -0.00165 0.00009 -0.00157 2.08430 A4 2.08648 0.00037 -0.00002 0.00199 0.00195 2.08843 A5 2.09821 -0.00029 -0.00115 -0.00088 -0.00202 2.09619 A6 2.09832 -0.00008 0.00112 -0.00105 0.00007 2.09839 A7 2.09960 -0.00050 -0.00316 -0.00233 -0.00553 2.09407 A8 2.10187 0.00029 0.00372 0.00060 0.00432 2.10618 A9 2.08098 0.00021 -0.00081 0.00183 0.00102 2.08200 A10 2.08287 0.00029 0.00405 0.00110 0.00513 2.08800 A11 2.03073 0.00177 0.00806 0.00565 0.01370 2.04443 A12 2.16938 -0.00205 -0.01203 -0.00669 -0.01872 2.15066 A13 2.08595 0.00008 -0.00217 0.00087 -0.00136 2.08459 A14 2.10156 -0.00074 -0.00467 -0.00404 -0.00877 2.09280 A15 2.09254 0.00066 0.00562 0.00397 0.00952 2.10205 A16 2.10083 -0.00032 -0.00074 -0.00216 -0.00289 2.09794 A17 2.09131 -0.00010 -0.00191 0.00043 -0.00149 2.08982 A18 2.09084 0.00042 0.00256 0.00180 0.00435 2.09520 A19 2.28740 -0.00416 -0.02155 -0.01724 -0.03879 2.24860 A20 1.99790 0.00208 0.01078 0.00861 0.01940 2.01730 A21 1.99789 0.00208 0.01077 0.00863 0.01940 2.01729 A22 2.03075 0.00176 0.00804 0.00564 0.01368 2.04442 A23 2.16938 -0.00205 -0.01202 -0.00668 -0.01870 2.15068 A24 2.08285 0.00029 0.00406 0.00110 0.00514 2.08799 A25 2.09960 -0.00049 -0.00315 -0.00234 -0.00552 2.09408 A26 2.08099 0.00020 -0.00079 0.00180 0.00101 2.08201 A27 2.10186 0.00029 0.00369 0.00063 0.00432 2.10617 A28 2.08648 0.00037 -0.00004 0.00201 0.00195 2.08843 A29 2.09832 -0.00008 0.00112 -0.00105 0.00007 2.09839 A30 2.09822 -0.00029 -0.00113 -0.00091 -0.00202 2.09619 A31 2.10875 0.00007 0.00135 0.00076 0.00210 2.11085 A32 2.08821 -0.00001 0.00011 -0.00071 -0.00060 2.08761 A33 2.08586 -0.00006 -0.00162 0.00008 -0.00155 2.08431 A34 2.10084 -0.00032 -0.00074 -0.00216 -0.00289 2.09794 A35 2.09129 -0.00010 -0.00187 0.00042 -0.00146 2.08983 A36 2.09086 0.00042 0.00252 0.00182 0.00432 2.09518 A37 2.08596 0.00008 -0.00219 0.00088 -0.00136 2.08459 A38 2.10155 -0.00074 -0.00467 -0.00403 -0.00876 2.09279 A39 2.09255 0.00066 0.00563 0.00395 0.00951 2.10206 D1 -0.00179 -0.00005 -0.00252 -0.00085 -0.00337 -0.00515 D2 3.11982 -0.00003 -0.00558 0.00199 -0.00356 3.11626 D3 -3.11422 -0.00004 0.00499 -0.00626 -0.00127 -3.11549 D4 0.00740 -0.00002 0.00193 -0.00343 -0.00147 0.00593 D5 0.02797 0.00004 0.00554 -0.00088 0.00466 0.03262 D6 -3.09224 0.00005 0.01119 -0.00492 0.00627 -3.08598 D7 3.14043 0.00004 -0.00194 0.00451 0.00258 -3.14017 D8 0.02022 0.00004 0.00371 0.00047 0.00419 0.02441 D9 -0.04669 -0.00002 -0.00769 0.00379 -0.00386 -0.05054 D10 3.13643 0.00001 0.00021 0.00096 0.00125 3.13768 D11 3.11489 -0.00003 -0.00460 0.00095 -0.00364 3.11125 D12 0.01482 0.00000 0.00330 -0.00188 0.00146 0.01629 D13 0.06911 0.00008 0.01499 -0.00501 0.00998 0.07909 D14 -3.09343 0.00011 0.01846 -0.00187 0.01671 -3.07672 D15 -3.11352 0.00006 0.00727 -0.00224 0.00503 -3.10849 D16 0.00714 0.00009 0.01074 0.00090 0.01176 0.01890 D17 -0.04280 -0.00011 -0.01197 0.00318 -0.00883 -0.05163 D18 3.01370 -0.00010 -0.03063 0.01436 -0.01622 2.99748 D19 3.12151 -0.00019 -0.01607 -0.00040 -0.01643 3.10508 D20 -0.10518 -0.00019 -0.03473 0.01078 -0.02382 -0.12899 D21 2.86583 -0.00061 -0.04246 -0.01892 -0.06135 2.80448 D22 -0.27575 -0.00061 -0.04247 -0.01894 -0.06139 -0.33714 D23 -0.29786 -0.00055 -0.03852 -0.01549 -0.05402 -0.35188 D24 2.84375 -0.00055 -0.03853 -0.01551 -0.05406 2.78969 D25 -0.00489 0.00002 0.00181 -0.00036 0.00142 -0.00347 D26 3.11532 0.00001 -0.00388 0.00367 -0.00027 3.11506 D27 -3.06184 0.00009 0.02074 -0.01109 0.00976 -3.05209 D28 0.05837 0.00008 0.01506 -0.00706 0.00807 0.06644 D29 2.86589 -0.00061 -0.04248 -0.01899 -0.06145 2.80445 D30 -0.29782 -0.00055 -0.03860 -0.01546 -0.05408 -0.35190 D31 -0.27571 -0.00061 -0.04246 -0.01897 -0.06141 -0.33712 D32 2.84376 -0.00055 -0.03858 -0.01544 -0.05404 2.78972 D33 -3.09344 0.00011 0.01846 -0.00186 0.01672 -3.07672 D34 0.00716 0.00009 0.01078 0.00083 0.01172 0.01888 D35 0.06912 0.00008 0.01505 -0.00509 0.00995 0.07907 D36 -3.11347 0.00006 0.00736 -0.00241 0.00496 -3.10851 D37 3.12149 -0.00019 -0.01610 -0.00034 -0.01640 3.10509 D38 -0.10518 -0.00019 -0.03472 0.01077 -0.02381 -0.12899 D39 -0.04285 -0.00010 -0.01207 0.00333 -0.00877 -0.05161 D40 3.01368 -0.00010 -0.03068 0.01445 -0.01618 2.99750 D41 -0.04666 -0.00002 -0.00768 0.00376 -0.00388 -0.05055 D42 3.11490 -0.00003 -0.00460 0.00094 -0.00365 3.11125 D43 3.13642 0.00001 0.00018 0.00102 0.00126 3.13768 D44 0.01479 0.00000 0.00326 -0.00181 0.00150 0.01629 D45 -0.00182 -0.00005 -0.00253 -0.00079 -0.00332 -0.00514 D46 -3.11422 -0.00004 0.00499 -0.00626 -0.00128 -3.11550 D47 3.11981 -0.00003 -0.00560 0.00203 -0.00353 3.11627 D48 0.00740 -0.00002 0.00193 -0.00344 -0.00149 0.00592 D49 0.02797 0.00004 0.00552 -0.00086 0.00465 0.03261 D50 -3.09223 0.00005 0.01120 -0.00496 0.00624 -3.08599 D51 3.14041 0.00004 -0.00198 0.00459 0.00262 -3.14016 D52 0.02021 0.00004 0.00370 0.00050 0.00421 0.02442 D53 -0.00486 0.00002 0.00189 -0.00048 0.00138 -0.00348 D54 -3.06182 0.00009 0.02078 -0.01115 0.00973 -3.05209 D55 3.11535 0.00001 -0.00383 0.00359 -0.00029 3.11506 D56 0.05838 0.00008 0.01507 -0.00707 0.00807 0.06645 Item Value Threshold Converged? Maximum Force 0.004159 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.279287 0.001800 NO RMS Displacement 0.100666 0.001200 NO Predicted change in Energy=-4.588416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099970 -0.015954 -0.048378 2 6 0 0.030690 -0.167175 1.340221 3 6 0 1.189391 -0.113096 2.093086 4 6 0 2.447224 0.033454 1.450239 5 6 0 2.499266 0.220650 0.043153 6 6 0 1.327098 0.196057 -0.689372 7 6 0 3.594712 0.000915 2.267884 8 6 0 4.933224 -0.247146 1.902939 9 6 0 5.941181 0.181354 2.806982 10 6 0 7.275414 0.037397 2.473196 11 6 0 7.624643 -0.586022 1.270999 12 6 0 6.641687 -1.073514 0.400491 13 6 0 5.302488 -0.909665 0.701962 14 1 0 3.423889 0.193676 3.325467 15 1 0 -0.809316 -0.034087 -0.634042 16 1 0 -0.925595 -0.306707 1.823014 17 1 0 1.154444 -0.224475 3.169279 18 1 0 3.437141 0.465295 -0.433224 19 1 0 1.352627 0.361809 -1.756884 20 1 0 5.652385 0.658024 3.734991 21 1 0 8.045096 0.387478 3.145558 22 1 0 8.668762 -0.719989 1.021996 23 1 0 6.933764 -1.597618 -0.498238 24 1 0 4.542507 -1.355022 0.077077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398525 0.000000 3 C 2.404609 1.382866 0.000000 4 C 2.785300 2.427342 1.420166 0.000000 5 C 2.412671 2.815432 2.455480 1.420437 0.000000 6 C 1.400596 2.435541 2.802965 2.420549 1.382452 7 C 4.192681 3.686605 2.414357 1.409373 2.489521 8 C 5.217417 4.935371 3.751054 2.542415 3.098676 9 C 6.504749 6.099735 4.814131 3.751049 4.414417 10 C 7.605799 7.335632 6.099738 4.935370 5.361929 11 C 7.660708 7.605810 6.504764 5.217428 5.331775 12 C 6.641836 6.738681 5.789198 4.463280 4.354562 13 C 5.331784 5.361950 4.414443 3.098697 3.093492 14 H 4.740803 3.947811 2.570185 2.120384 3.410167 15 H 1.081726 2.149660 3.382056 3.867019 3.386768 16 H 2.153701 1.080297 2.140933 3.410364 3.895598 17 H 3.392449 2.147454 1.082505 2.166312 3.432105 18 H 3.393585 3.892175 3.430620 2.171141 1.079998 19 H 2.151941 3.408724 3.882583 3.404643 2.138887 20 H 6.752588 6.165981 4.817550 3.985378 4.874743 21 H 8.572574 8.233929 6.954061 5.859660 6.356806 22 H 8.664039 8.661591 7.580009 6.281609 6.317090 23 H 7.028854 7.285501 6.474302 5.156161 4.823275 24 H 4.641657 4.833529 4.104882 2.864202 2.580451 6 7 8 9 10 6 C 0.000000 7 C 3.731691 0.000000 8 C 4.463256 1.409374 0.000000 9 C 5.789168 2.414354 1.420170 0.000000 10 C 6.738655 3.686605 2.427346 1.382864 0.000000 11 C 6.641820 4.192687 2.785305 2.404611 1.398532 12 C 5.571756 3.731704 2.420554 2.802963 2.435537 13 C 4.354555 2.489531 1.420434 2.455476 2.815428 14 H 4.529401 1.088494 2.120378 2.570164 3.947789 15 H 2.149487 5.274264 6.281595 7.579992 8.661576 16 H 3.411669 4.552550 5.859667 6.954065 8.233936 17 H 3.885337 2.611172 3.985387 4.817552 6.165986 18 H 2.142517 2.745262 2.864174 4.104848 4.833499 19 H 1.080605 4.621250 5.156143 6.474277 7.285481 20 H 6.204555 2.611171 2.166319 1.082506 2.147447 21 H 7.737883 4.552545 3.410366 2.140929 1.080296 22 H 7.593941 5.274270 3.867025 3.382054 2.149659 23 H 5.889694 4.621256 3.404642 3.882581 3.408727 24 H 3.651320 2.745272 2.171135 3.430616 3.892172 11 12 13 14 15 11 C 0.000000 12 C 1.400584 0.000000 13 C 2.412666 1.382457 0.000000 14 H 4.740792 4.529402 3.410172 0.000000 15 H 8.664034 7.593952 6.317094 5.800828 0.000000 16 H 8.572591 7.737915 6.356833 4.628797 2.474867 17 H 6.752604 6.204586 4.874772 2.312925 4.284606 18 H 4.641640 3.651319 2.580442 3.768515 4.280433 19 H 7.028844 5.889701 4.823274 5.490782 2.468097 20 H 3.392450 3.885336 3.432104 2.312904 7.830775 21 H 2.153708 3.411664 3.895593 4.628767 9.636582 22 H 1.081727 2.149484 3.386769 5.800815 9.646081 23 H 2.151938 1.080605 2.138883 5.490781 7.900529 24 H 3.393579 2.142522 1.079998 3.768529 5.558108 16 17 18 19 20 16 H 0.000000 17 H 2.479064 0.000000 18 H 4.971927 4.320244 0.000000 19 H 4.295682 4.964885 2.471434 0.000000 20 H 6.917817 4.618474 4.724242 6.981143 0.000000 21 H 9.094192 6.917813 5.834980 8.296008 2.479051 22 H 9.636603 7.830794 5.558095 7.900525 4.284600 23 H 8.296034 6.981170 4.060322 6.047532 4.964885 24 H 5.835015 4.724280 2.189930 4.060327 4.320246 21 22 23 24 21 H 0.000000 22 H 2.474866 0.000000 23 H 4.295686 2.468109 0.000000 24 H 4.971923 4.280435 2.471427 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.830174 0.631982 0.036972 2 6 0 -3.651502 -0.701278 -0.345606 3 6 0 -2.387314 -1.260489 -0.307778 4 6 0 -1.269847 -0.464439 0.058885 5 6 0 -1.470957 0.877708 0.478214 6 6 0 -2.746828 1.409822 0.464751 7 6 0 -0.000004 -1.073012 -0.000014 8 6 0 1.269838 -0.464432 -0.058902 9 6 0 2.387300 -1.260488 0.307781 10 6 0 3.651491 -0.701289 0.345621 11 6 0 3.830177 0.631973 -0.036968 12 6 0 2.746849 1.409816 -0.464748 13 6 0 1.470969 0.877713 -0.478220 14 1 0 0.000005 -2.161506 -0.000002 15 1 0 -4.822940 1.061519 0.030312 16 1 0 -4.500262 -1.295736 -0.651004 17 1 0 -2.230788 -2.291883 -0.596818 18 1 0 -0.646029 1.444429 0.884068 19 1 0 -2.914665 2.421674 0.804888 20 1 0 2.230770 -2.291877 0.596835 21 1 0 4.500240 -1.295753 0.651034 22 1 0 4.822951 1.061496 -0.030285 23 1 0 2.914682 2.421671 -0.804879 24 1 0 0.646048 1.444442 -0.884075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5011280 0.4153792 0.3667559 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.2774615401 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -497.982431065 A.U. after 16 cycles Convg = 0.5672D-08 -V/T = 2.0077 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 747563780 words. Actual scratch disk usage= 701020420 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8519767217D-01 E2= -0.2212756335D+00 alpha-beta T2 = 0.4470109560D+00 E2= -0.1249389590D+01 beta-beta T2 = 0.8519767217D-01 E2= -0.2212756335D+00 ANorm= 0.1271772897D+01 E2 = -0.1691940857D+01 EUMP2 = -0.49967437192216D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=9.90D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.41D-04 Max=3.81D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=6.81D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-05 Max=9.52D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.41D-06 Max=1.36D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.97D-06 Max=4.05D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.61D-07 Max=1.13D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.75D-07 Max=7.07D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.57D-08 Max=1.62D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-08 Max=6.62D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.12D-09 Max=1.68D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.66D-09 Max=3.46D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.67D-10 Max=4.07D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.13D-10 Max=2.72D-09 LinEq1: Iter= 16 NonCon= 0 RMS=3.64D-11 Max=5.27D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000135938 -0.000007395 -0.000434107 2 6 0.000468906 -0.000008795 0.000374384 3 6 -0.000493321 0.000115988 -0.000300555 4 6 0.000237061 -0.000342397 0.000060729 5 6 -0.000198681 0.000001217 -0.000080724 6 6 -0.000226155 0.000018682 0.000137712 7 6 -0.000065610 0.000077092 0.000413520 8 6 -0.000222109 0.000330381 -0.000132992 9 6 0.000553223 -0.000184467 -0.000076085 10 6 -0.000559602 0.000108116 0.000181821 11 6 0.000010045 -0.000143271 -0.000420566 12 6 0.000162110 0.000039775 0.000192487 13 6 0.000213678 -0.000019387 -0.000011079 14 1 0.000010278 -0.000013269 -0.000068053 15 1 -0.000090908 0.000019437 0.000087656 16 1 -0.000083040 -0.000054785 -0.000001467 17 1 -0.000132047 0.000001657 0.000022600 18 1 0.000210971 -0.000176955 -0.000001774 19 1 0.000072312 0.000081823 -0.000000200 20 1 0.000117755 0.000012735 0.000060620 21 1 0.000083270 0.000055572 0.000005249 22 1 0.000057851 0.000015940 0.000111817 23 1 -0.000072210 -0.000080754 0.000006313 24 1 -0.000189716 0.000153060 -0.000127305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559602 RMS 0.000198805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000818672 RMS 0.000168927 Search for a local minimum. Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.00D-04 DEPred=-4.59D-04 R= 8.71D-01 SS= 1.41D+00 RLast= 1.87D-01 DXNew= 8.6487D-01 5.6014D-01 Trust test= 8.71D-01 RLast= 1.87D-01 DXMaxT set to 5.60D-01 Eigenvalues --- 0.01689 0.01847 0.01924 0.01932 0.01947 Eigenvalues --- 0.01947 0.02004 0.02047 0.02065 0.02108 Eigenvalues --- 0.02131 0.02134 0.02171 0.02181 0.02193 Eigenvalues --- 0.02205 0.02232 0.02238 0.02250 0.02253 Eigenvalues --- 0.02385 0.15682 0.15931 0.15983 0.15992 Eigenvalues --- 0.15995 0.15997 0.15998 0.16000 0.16008 Eigenvalues --- 0.16024 0.16086 0.21951 0.21987 0.22001 Eigenvalues --- 0.22086 0.23175 0.23423 0.23453 0.24997 Eigenvalues --- 0.28089 0.32884 0.33660 0.33760 0.33781 Eigenvalues --- 0.33893 0.33893 0.33895 0.33901 0.33904 Eigenvalues --- 0.34303 0.38969 0.39759 0.40188 0.41284 Eigenvalues --- 0.41891 0.43892 0.44632 0.44716 0.44997 Eigenvalues --- 0.45416 0.46880 0.47080 0.47386 0.48739 Eigenvalues --- 0.494441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.71158942D-06. DIIS coeffs: 1.01377 -0.01377 Iteration 1 RMS(Cart)= 0.00463378 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64283 0.00020 0.00002 0.00035 0.00037 2.64320 R2 2.64674 -0.00018 -0.00003 -0.00041 -0.00043 2.64631 R3 2.04417 0.00003 0.00003 0.00006 0.00009 2.04426 R4 2.61324 -0.00034 0.00000 -0.00065 -0.00065 2.61259 R5 2.04146 0.00008 0.00004 0.00019 0.00023 2.04169 R6 2.68373 0.00023 -0.00004 0.00051 0.00047 2.68420 R7 2.04564 0.00003 0.00003 0.00003 0.00006 2.04570 R8 2.68424 0.00007 0.00002 0.00032 0.00034 2.68457 R9 2.66333 0.00015 -0.00001 0.00059 0.00057 2.66390 R10 2.61246 0.00002 0.00002 0.00007 0.00009 2.61254 R11 2.04090 0.00014 0.00005 0.00019 0.00024 2.04115 R12 2.04205 0.00001 0.00004 0.00001 0.00005 2.04210 R13 2.66333 0.00015 -0.00001 0.00059 0.00057 2.66390 R14 2.05696 -0.00007 0.00005 -0.00027 -0.00022 2.05673 R15 2.68373 0.00023 -0.00004 0.00051 0.00047 2.68420 R16 2.68423 0.00007 0.00002 0.00032 0.00034 2.68457 R17 2.61323 -0.00034 0.00000 -0.00065 -0.00065 2.61259 R18 2.04564 0.00003 0.00003 0.00003 0.00006 2.04570 R19 2.64284 0.00020 0.00002 0.00034 0.00036 2.64320 R20 2.04146 0.00008 0.00004 0.00019 0.00023 2.04169 R21 2.64672 -0.00017 -0.00003 -0.00039 -0.00042 2.64630 R22 2.04417 0.00003 0.00003 0.00006 0.00009 2.04426 R23 2.61246 0.00001 0.00002 0.00006 0.00008 2.61254 R24 2.04205 0.00001 0.00004 0.00001 0.00005 2.04210 R25 2.04090 0.00014 0.00005 0.00019 0.00025 2.04115 A1 2.11085 -0.00009 0.00003 -0.00046 -0.00043 2.11041 A2 2.08762 -0.00008 -0.00001 -0.00052 -0.00053 2.08709 A3 2.08430 0.00017 -0.00002 0.00095 0.00093 2.08523 A4 2.08843 0.00014 0.00003 0.00051 0.00053 2.08896 A5 2.09619 -0.00011 -0.00003 -0.00052 -0.00055 2.09564 A6 2.09839 -0.00003 0.00000 -0.00001 -0.00001 2.09839 A7 2.09407 0.00001 -0.00008 0.00012 0.00004 2.09412 A8 2.10618 -0.00014 0.00006 -0.00078 -0.00072 2.10546 A9 2.08200 0.00013 0.00001 0.00063 0.00065 2.08265 A10 2.08800 -0.00018 0.00007 -0.00085 -0.00078 2.08722 A11 2.04443 0.00062 0.00019 0.00186 0.00205 2.04648 A12 2.15066 -0.00044 -0.00026 -0.00105 -0.00131 2.14934 A13 2.08459 0.00012 -0.00002 0.00059 0.00057 2.08516 A14 2.09280 -0.00017 -0.00012 -0.00076 -0.00088 2.09191 A15 2.10205 0.00005 0.00013 0.00013 0.00026 2.10231 A16 2.09794 -0.00001 -0.00004 -0.00001 -0.00005 2.09789 A17 2.08982 0.00009 -0.00002 0.00047 0.00045 2.09027 A18 2.09520 -0.00008 0.00006 -0.00046 -0.00040 2.09480 A19 2.24860 -0.00082 -0.00053 -0.00229 -0.00282 2.24578 A20 2.01730 0.00041 0.00027 0.00114 0.00141 2.01870 A21 2.01729 0.00041 0.00027 0.00115 0.00142 2.01870 A22 2.04442 0.00062 0.00019 0.00187 0.00205 2.04648 A23 2.15068 -0.00045 -0.00026 -0.00107 -0.00132 2.14935 A24 2.08799 -0.00018 0.00007 -0.00084 -0.00077 2.08722 A25 2.09408 0.00001 -0.00008 0.00012 0.00004 2.09412 A26 2.08201 0.00013 0.00001 0.00063 0.00064 2.08265 A27 2.10617 -0.00013 0.00006 -0.00078 -0.00072 2.10546 A28 2.08843 0.00014 0.00003 0.00051 0.00054 2.08896 A29 2.09839 -0.00003 0.00000 -0.00001 0.00000 2.09839 A30 2.09619 -0.00011 -0.00003 -0.00053 -0.00055 2.09564 A31 2.11085 -0.00009 0.00003 -0.00046 -0.00043 2.11041 A32 2.08761 -0.00008 -0.00001 -0.00052 -0.00053 2.08708 A33 2.08431 0.00016 -0.00002 0.00094 0.00092 2.08523 A34 2.09794 -0.00001 -0.00004 -0.00001 -0.00005 2.09789 A35 2.08983 0.00009 -0.00002 0.00047 0.00045 2.09028 A36 2.09518 -0.00008 0.00006 -0.00046 -0.00040 2.09479 A37 2.08459 0.00012 -0.00002 0.00058 0.00056 2.08516 A38 2.09279 -0.00017 -0.00012 -0.00076 -0.00088 2.09191 A39 2.10206 0.00005 0.00013 0.00013 0.00026 2.10231 D1 -0.00515 0.00003 -0.00005 0.00127 0.00122 -0.00394 D2 3.11626 0.00001 -0.00005 0.00006 0.00002 3.11628 D3 -3.11549 0.00005 -0.00002 0.00256 0.00254 -3.11294 D4 0.00593 0.00002 -0.00002 0.00136 0.00134 0.00727 D5 0.03262 0.00003 0.00006 0.00146 0.00153 0.03415 D6 -3.08598 0.00001 0.00009 0.00134 0.00143 -3.08455 D7 -3.14017 0.00001 0.00004 0.00014 0.00018 -3.13999 D8 0.02441 -0.00001 0.00006 0.00002 0.00008 0.02449 D9 -0.05054 -0.00005 -0.00005 -0.00268 -0.00274 -0.05328 D10 3.13768 -0.00005 0.00002 -0.00194 -0.00192 3.13576 D11 3.11125 -0.00003 -0.00005 -0.00148 -0.00153 3.10972 D12 0.01629 -0.00002 0.00002 -0.00073 -0.00071 0.01558 D13 0.07909 0.00000 0.00014 0.00140 0.00153 0.08062 D14 -3.07672 -0.00003 0.00023 -0.00170 -0.00147 -3.07818 D15 -3.10849 -0.00001 0.00007 0.00062 0.00069 -3.10780 D16 0.01890 -0.00004 0.00016 -0.00247 -0.00231 0.01658 D17 -0.05163 0.00005 -0.00012 0.00129 0.00117 -0.05046 D18 2.99748 0.00009 -0.00022 0.00069 0.00047 2.99795 D19 3.10508 0.00008 -0.00023 0.00456 0.00433 3.10941 D20 -0.12899 0.00012 -0.00033 0.00396 0.00363 -0.12536 D21 2.80448 0.00014 -0.00084 0.00291 0.00206 2.80654 D22 -0.33714 0.00014 -0.00085 0.00295 0.00210 -0.33504 D23 -0.35188 0.00010 -0.00074 -0.00030 -0.00105 -0.35293 D24 2.78969 0.00010 -0.00074 -0.00026 -0.00101 2.78868 D25 -0.00347 -0.00007 0.00002 -0.00269 -0.00267 -0.00614 D26 3.11506 -0.00005 0.00000 -0.00255 -0.00256 3.11250 D27 -3.05209 -0.00009 0.00013 -0.00204 -0.00190 -3.05399 D28 0.06644 -0.00007 0.00011 -0.00190 -0.00179 0.06465 D29 2.80445 0.00014 -0.00085 0.00295 0.00211 2.80656 D30 -0.35190 0.00010 -0.00074 -0.00028 -0.00102 -0.35292 D31 -0.33712 0.00014 -0.00085 0.00291 0.00207 -0.33505 D32 2.78972 0.00010 -0.00074 -0.00032 -0.00106 2.78865 D33 -3.07672 -0.00003 0.00023 -0.00169 -0.00147 -3.07818 D34 0.01888 -0.00004 0.00016 -0.00246 -0.00230 0.01658 D35 0.07907 0.00000 0.00014 0.00142 0.00156 0.08063 D36 -3.10851 -0.00001 0.00007 0.00066 0.00072 -3.10779 D37 3.10509 0.00008 -0.00023 0.00455 0.00432 3.10941 D38 -0.12899 0.00012 -0.00033 0.00396 0.00363 -0.12536 D39 -0.05161 0.00005 -0.00012 0.00126 0.00114 -0.05047 D40 2.99750 0.00009 -0.00022 0.00067 0.00045 2.99795 D41 -0.05055 -0.00005 -0.00005 -0.00268 -0.00274 -0.05328 D42 3.11125 -0.00003 -0.00005 -0.00148 -0.00153 3.10972 D43 3.13768 -0.00005 0.00002 -0.00195 -0.00193 3.13575 D44 0.01629 -0.00002 0.00002 -0.00074 -0.00072 0.01558 D45 -0.00514 0.00003 -0.00005 0.00125 0.00120 -0.00394 D46 -3.11550 0.00005 -0.00002 0.00258 0.00256 -3.11294 D47 3.11627 0.00001 -0.00005 0.00005 0.00000 3.11627 D48 0.00592 0.00002 -0.00002 0.00138 0.00135 0.00727 D49 0.03261 0.00003 0.00006 0.00148 0.00154 0.03415 D50 -3.08599 0.00001 0.00009 0.00136 0.00145 -3.08455 D51 -3.14016 0.00001 0.00004 0.00012 0.00016 -3.14000 D52 0.02442 -0.00001 0.00006 0.00001 0.00007 0.02449 D53 -0.00348 -0.00007 0.00002 -0.00268 -0.00266 -0.00614 D54 -3.05209 -0.00009 0.00013 -0.00203 -0.00190 -3.05399 D55 3.11506 -0.00005 0.00000 -0.00255 -0.00256 3.11250 D56 0.06645 -0.00007 0.00011 -0.00191 -0.00180 0.06465 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.013676 0.001800 NO RMS Displacement 0.004639 0.001200 NO Predicted change in Energy=-7.780704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102822 -0.016749 -0.051124 2 6 0 0.030822 -0.170078 1.337302 3 6 0 1.187123 -0.115122 2.093159 4 6 0 2.446958 0.031225 1.453640 5 6 0 2.501750 0.219137 0.046574 6 6 0 1.331200 0.196852 -0.688691 7 6 0 3.593950 0.001806 2.272622 8 6 0 4.932570 -0.243835 1.905275 9 6 0 5.943438 0.183410 2.807051 10 6 0 7.276349 0.039092 2.469573 11 6 0 7.622812 -0.586384 1.267420 12 6 0 6.637521 -1.074249 0.400121 13 6 0 5.299157 -0.907189 0.703727 14 1 0 3.423136 0.194526 3.330093 15 1 0 -0.805728 -0.033384 -0.638063 16 1 0 -0.926730 -0.310870 1.817484 17 1 0 1.148510 -0.226468 3.169264 18 1 0 3.441249 0.463265 -0.427154 19 1 0 1.359614 0.365612 -1.755684 20 1 0 5.658154 0.660206 3.736120 21 1 0 8.048110 0.389501 3.139574 22 1 0 8.666532 -0.722265 1.017579 23 1 0 6.926527 -1.601162 -0.497988 24 1 0 4.536848 -1.351236 0.080523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398722 0.000000 3 C 2.404857 1.382524 0.000000 4 C 2.785963 2.427297 1.420417 0.000000 5 C 2.412476 2.814774 2.455297 1.420615 0.000000 6 C 1.400367 2.435214 2.802994 2.421142 1.382497 7 C 4.193818 3.687851 2.416339 1.409676 2.489060 8 C 5.215893 4.935096 3.752365 2.541240 3.094835 9 C 6.505538 6.102799 4.818848 3.752367 4.412112 10 C 7.603718 7.336447 6.102798 4.935099 5.357251 11 C 7.655931 7.603716 6.505538 5.215897 5.325843 12 C 6.635075 6.733818 5.787325 4.460134 4.347694 13 C 5.325841 5.357248 4.412110 3.094839 3.086414 14 H 4.743601 3.951195 2.574032 2.121477 3.410433 15 H 1.081775 2.149551 3.381968 3.867733 3.387020 16 H 2.153643 1.080418 2.140722 3.410452 3.895061 17 H 3.392395 2.146739 1.082539 2.166966 3.432348 18 H 3.393657 3.891714 3.430393 2.170866 1.080128 19 H 2.152034 3.408697 3.882583 3.404980 2.138706 20 H 6.757455 6.173376 4.826031 3.989626 4.875467 21 H 8.571650 8.236396 6.958647 5.860345 6.352777 22 H 8.658927 8.659251 7.580703 6.280207 6.311389 23 H 7.019473 7.277846 6.470171 5.151706 4.815464 24 H 4.632362 4.824821 4.098700 2.857322 2.570768 6 7 8 9 10 6 C 0.000000 7 C 3.731950 0.000000 8 C 4.460128 1.409677 0.000000 9 C 5.787326 2.416339 1.420419 0.000000 10 C 6.733819 3.687851 2.427299 1.382523 0.000000 11 C 6.635074 4.193820 2.785964 2.404857 1.398724 12 C 5.564014 3.731954 2.421143 2.802992 2.435213 13 C 4.347692 2.489063 1.420613 2.455295 2.814773 14 H 4.530654 1.088376 2.121475 2.574028 3.951190 15 H 2.149891 5.275461 6.280201 7.580703 8.659251 16 H 3.411296 4.554280 5.860341 6.958647 8.236395 17 H 3.885407 2.614623 3.989622 4.826027 6.173371 18 H 2.142822 2.743183 2.857317 4.098702 4.824826 19 H 1.080630 4.620807 5.151706 6.470178 7.277855 20 H 6.206141 2.614624 2.166969 1.082539 2.146737 21 H 7.733667 4.554279 3.410453 2.140721 1.080418 22 H 7.587044 5.275463 3.867735 3.381966 2.149549 23 H 5.880214 4.620807 3.404978 3.882582 3.408699 24 H 3.642039 2.743188 2.170865 3.430392 3.891714 11 12 13 14 15 11 C 0.000000 12 C 1.400363 0.000000 13 C 2.412475 1.382499 0.000000 14 H 4.743597 4.530650 3.410429 0.000000 15 H 8.658924 7.587040 6.311383 5.803576 0.000000 16 H 8.571647 7.733664 6.352773 4.633006 2.474136 17 H 6.757450 6.206136 4.875462 2.318842 4.283931 18 H 4.632366 3.642045 2.570771 3.766889 4.281116 19 H 7.019480 5.880221 4.815468 5.491131 2.469206 20 H 3.392395 3.885406 3.432347 2.318841 7.835580 21 H 2.153645 3.411294 3.895060 4.633001 9.635342 22 H 1.081775 2.149892 3.387022 5.803571 9.640509 23 H 2.152035 1.080630 2.138703 5.491124 7.890838 24 H 3.393655 2.142823 1.080128 3.766887 5.549434 16 17 18 19 20 16 H 0.000000 17 H 2.478115 0.000000 18 H 4.971612 4.320487 0.000000 19 H 4.295640 4.964900 2.471383 0.000000 20 H 6.927110 4.630811 4.720838 6.980268 0.000000 21 H 9.098692 6.927105 5.826677 8.288552 2.478111 22 H 9.635340 7.835575 5.549444 7.890851 4.283927 23 H 8.288541 6.980258 4.051425 6.036599 4.964899 24 H 5.826670 4.720833 2.179562 4.051425 4.320488 21 22 23 24 21 H 0.000000 22 H 2.474132 0.000000 23 H 4.295642 2.469215 0.000000 24 H 4.971611 4.281118 2.471377 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 3.827771 0.635420 -0.038650 2 6 0 3.651840 -0.697726 0.346305 3 6 0 2.389539 -1.260373 0.308906 4 6 0 1.269357 -0.467204 -0.056688 5 6 0 1.467617 0.875227 -0.477066 6 6 0 2.742522 1.409845 -0.467052 7 6 0 0.000000 -1.077704 -0.000009 8 6 0 -1.269354 -0.467200 0.056679 9 6 0 -2.389541 -1.260372 -0.308904 10 6 0 -3.651841 -0.697727 -0.346296 11 6 0 -3.827770 0.635423 0.038657 12 6 0 -2.742522 1.409846 0.467052 13 6 0 -1.467616 0.875228 0.477061 14 1 0 -0.000003 -2.166080 0.000002 15 1 0 4.820132 1.066043 -0.034192 16 1 0 4.502347 -1.289624 0.652242 17 1 0 2.236765 -2.292262 0.598312 18 1 0 0.640424 1.439723 -0.881753 19 1 0 2.907473 2.421114 -0.810402 20 1 0 -2.236771 -2.292263 -0.598305 21 1 0 -4.502350 -1.289627 -0.652223 22 1 0 -4.820135 1.066038 0.034206 23 1 0 -2.907465 2.421115 0.810404 24 1 0 -0.640421 1.439725 0.881745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4998437 0.4157055 0.3670184 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.3544609771 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -497.982388751 A.U. after 15 cycles Convg = 0.7266D-08 -V/T = 2.0077 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 747594280 words. Actual scratch disk usage= 701085736 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8520543007D-01 E2= -0.2212846366D+00 alpha-beta T2 = 0.4470458395D+00 E2= -0.1249422658D+01 beta-beta T2 = 0.8520543007D-01 E2= -0.2212846366D+00 ANorm= 0.1271792711D+01 E2 = -0.1691991931D+01 EUMP2 = -0.49967438068234D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=9.91D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.42D-04 Max=3.81D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=6.81D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-05 Max=9.52D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.41D-06 Max=1.37D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.97D-06 Max=4.05D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.59D-07 Max=1.13D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.74D-07 Max=7.12D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-08 Max=1.65D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-08 Max=6.69D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.16D-09 Max=1.69D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.67D-09 Max=3.51D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.72D-10 Max=4.08D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-10 Max=2.78D-09 LinEq1: Iter= 16 NonCon= 0 RMS=3.69D-11 Max=5.37D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000027649 0.000053361 -0.000202608 2 6 0.000123743 0.000034959 0.000164485 3 6 -0.000078711 -0.000010201 -0.000103736 4 6 0.000107951 -0.000174899 0.000135837 5 6 -0.000110795 0.000163084 -0.000007018 6 6 -0.000080514 -0.000031096 0.000022428 7 6 0.000006595 -0.000009159 -0.000040703 8 6 -0.000133240 0.000205685 0.000029703 9 6 0.000106176 -0.000021555 -0.000071878 10 6 -0.000169390 0.000016026 0.000118798 11 6 0.000034424 -0.000120053 -0.000166703 12 6 0.000068149 0.000040287 0.000032190 13 6 0.000098936 -0.000148786 0.000082311 14 1 0.000001300 -0.000000942 -0.000008864 15 1 -0.000011991 -0.000013860 0.000040409 16 1 -0.000000084 -0.000020160 -0.000011150 17 1 -0.000030370 -0.000016189 0.000011737 18 1 -0.000007867 -0.000062289 -0.000019439 19 1 0.000044674 0.000013769 0.000004190 20 1 0.000025805 0.000021035 0.000013905 21 1 0.000004646 0.000015106 -0.000016860 22 1 -0.000000348 0.000027544 0.000034124 23 1 -0.000043823 -0.000013897 -0.000004926 24 1 0.000017083 0.000052231 -0.000036233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205685 RMS 0.000078671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106059 RMS 0.000041843 Search for a local minimum. Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.76D-06 DEPred=-7.78D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 9.4203D-01 4.6839D-02 Trust test= 1.13D+00 RLast= 1.56D-02 DXMaxT set to 5.60D-01 Eigenvalues --- 0.01478 0.01701 0.01847 0.01924 0.01947 Eigenvalues --- 0.01947 0.01950 0.02047 0.02063 0.02108 Eigenvalues --- 0.02131 0.02134 0.02181 0.02183 0.02194 Eigenvalues --- 0.02208 0.02238 0.02247 0.02250 0.02349 Eigenvalues --- 0.02441 0.15392 0.15859 0.15930 0.15982 Eigenvalues --- 0.15992 0.15995 0.15997 0.15997 0.16000 Eigenvalues --- 0.16031 0.16104 0.21577 0.21987 0.21991 Eigenvalues --- 0.22001 0.22783 0.23452 0.23614 0.24996 Eigenvalues --- 0.31241 0.32905 0.33660 0.33760 0.33794 Eigenvalues --- 0.33892 0.33893 0.33893 0.33904 0.33906 Eigenvalues --- 0.34970 0.39523 0.39761 0.40589 0.41282 Eigenvalues --- 0.42443 0.43892 0.44712 0.44841 0.44997 Eigenvalues --- 0.45723 0.46534 0.47080 0.47442 0.48739 Eigenvalues --- 0.492311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.57264380D-07. DIIS coeffs: 1.13774 -0.12681 -0.01094 Iteration 1 RMS(Cart)= 0.00364292 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64320 0.00010 0.00007 0.00027 0.00034 2.64354 R2 2.64631 -0.00008 -0.00008 -0.00019 -0.00027 2.64604 R3 2.04426 -0.00001 0.00004 -0.00003 0.00001 2.04426 R4 2.61259 -0.00009 -0.00009 -0.00024 -0.00033 2.61227 R5 2.04169 0.00000 0.00006 0.00000 0.00006 2.04175 R6 2.68420 0.00001 0.00003 0.00006 0.00010 2.68430 R7 2.04570 0.00001 0.00004 0.00005 0.00008 2.04578 R8 2.68457 0.00007 0.00006 0.00011 0.00017 2.68474 R9 2.66390 -0.00001 0.00007 -0.00008 -0.00002 2.66389 R10 2.61254 -0.00001 0.00003 -0.00002 0.00001 2.61255 R11 2.04115 -0.00001 0.00008 0.00005 0.00013 2.04128 R12 2.04210 0.00000 0.00004 0.00000 0.00003 2.04213 R13 2.66390 -0.00001 0.00007 -0.00009 -0.00002 2.66389 R14 2.05673 -0.00001 0.00001 -0.00005 -0.00005 2.05669 R15 2.68420 0.00001 0.00003 0.00006 0.00009 2.68430 R16 2.68457 0.00007 0.00006 0.00011 0.00017 2.68474 R17 2.61259 -0.00009 -0.00009 -0.00024 -0.00032 2.61227 R18 2.04570 0.00001 0.00003 0.00005 0.00008 2.04578 R19 2.64320 0.00010 0.00007 0.00027 0.00034 2.64354 R20 2.04169 0.00000 0.00006 0.00000 0.00006 2.04175 R21 2.64630 -0.00008 -0.00008 -0.00019 -0.00026 2.64604 R22 2.04426 -0.00001 0.00004 -0.00003 0.00001 2.04426 R23 2.61254 -0.00001 0.00003 -0.00002 0.00001 2.61255 R24 2.04210 0.00000 0.00004 0.00000 0.00003 2.04213 R25 2.04115 -0.00001 0.00008 0.00005 0.00013 2.04128 A1 2.11041 -0.00005 -0.00004 -0.00029 -0.00032 2.11009 A2 2.08709 -0.00002 -0.00008 -0.00019 -0.00027 2.08682 A3 2.08523 0.00007 0.00011 0.00049 0.00060 2.08583 A4 2.08896 0.00006 0.00009 0.00029 0.00038 2.08934 A5 2.09564 -0.00004 -0.00010 -0.00021 -0.00031 2.09533 A6 2.09839 -0.00002 0.00000 -0.00007 -0.00007 2.09832 A7 2.09412 0.00002 -0.00005 0.00007 0.00002 2.09414 A8 2.10546 -0.00004 -0.00005 -0.00030 -0.00035 2.10511 A9 2.08265 0.00002 0.00010 0.00023 0.00033 2.08298 A10 2.08722 -0.00009 -0.00005 -0.00043 -0.00048 2.08674 A11 2.04648 0.00005 0.00043 0.00044 0.00087 2.04735 A12 2.14934 0.00004 -0.00039 -0.00006 -0.00045 2.14890 A13 2.08516 0.00008 0.00006 0.00040 0.00046 2.08562 A14 2.09191 -0.00002 -0.00022 -0.00007 -0.00029 2.09162 A15 2.10231 -0.00006 0.00014 -0.00022 -0.00008 2.10223 A16 2.09789 -0.00001 -0.00004 -0.00004 -0.00008 2.09781 A17 2.09027 0.00005 0.00005 0.00040 0.00045 2.09072 A18 2.09480 -0.00004 -0.00001 -0.00036 -0.00037 2.09442 A19 2.24578 0.00011 -0.00081 0.00015 -0.00066 2.24512 A20 2.01870 -0.00005 0.00041 -0.00008 0.00033 2.01903 A21 2.01870 -0.00005 0.00041 -0.00008 0.00033 2.01903 A22 2.04648 0.00005 0.00043 0.00045 0.00088 2.04735 A23 2.14935 0.00004 -0.00039 -0.00007 -0.00046 2.14890 A24 2.08722 -0.00009 -0.00005 -0.00042 -0.00048 2.08675 A25 2.09412 0.00002 -0.00005 0.00007 0.00002 2.09414 A26 2.08265 0.00002 0.00010 0.00023 0.00033 2.08298 A27 2.10546 -0.00004 -0.00005 -0.00030 -0.00035 2.10511 A28 2.08896 0.00006 0.00010 0.00029 0.00038 2.08935 A29 2.09839 -0.00002 0.00000 -0.00007 -0.00007 2.09832 A30 2.09564 -0.00004 -0.00010 -0.00021 -0.00031 2.09533 A31 2.11041 -0.00005 -0.00004 -0.00029 -0.00032 2.11009 A32 2.08708 -0.00002 -0.00008 -0.00019 -0.00026 2.08682 A33 2.08523 0.00007 0.00011 0.00049 0.00060 2.08583 A34 2.09789 -0.00001 -0.00004 -0.00004 -0.00008 2.09781 A35 2.09028 0.00005 0.00005 0.00040 0.00044 2.09072 A36 2.09479 -0.00004 -0.00001 -0.00036 -0.00037 2.09442 A37 2.08516 0.00008 0.00006 0.00040 0.00046 2.08562 A38 2.09191 -0.00002 -0.00022 -0.00007 -0.00029 2.09162 A39 2.10231 -0.00006 0.00014 -0.00022 -0.00008 2.10223 D1 -0.00394 0.00000 0.00013 0.00041 0.00054 -0.00340 D2 3.11628 0.00001 -0.00004 0.00073 0.00069 3.11697 D3 -3.11294 -0.00001 0.00034 -0.00014 0.00020 -3.11275 D4 0.00727 0.00000 0.00017 0.00018 0.00035 0.00762 D5 0.03415 -0.00001 0.00026 -0.00044 -0.00018 0.03398 D6 -3.08455 0.00000 0.00027 -0.00025 0.00001 -3.08453 D7 -3.13999 0.00000 0.00005 0.00009 0.00015 -3.13984 D8 0.02449 0.00001 0.00006 0.00028 0.00034 0.02483 D9 -0.05328 0.00000 -0.00042 -0.00021 -0.00063 -0.05391 D10 3.13576 -0.00001 -0.00025 -0.00030 -0.00055 3.13520 D11 3.10972 -0.00001 -0.00025 -0.00053 -0.00078 3.10894 D12 0.01558 -0.00001 -0.00008 -0.00062 -0.00071 0.01487 D13 0.08062 0.00000 0.00032 0.00001 0.00033 0.08095 D14 -3.07818 -0.00004 -0.00002 -0.00279 -0.00281 -3.08099 D15 -3.10780 0.00000 0.00015 0.00009 0.00024 -3.10756 D16 0.01658 -0.00004 -0.00019 -0.00271 -0.00290 0.01368 D17 -0.05046 -0.00001 0.00006 -0.00005 0.00002 -0.05044 D18 2.99795 0.00002 -0.00011 0.00125 0.00113 2.99909 D19 3.10941 0.00004 0.00042 0.00292 0.00333 3.11274 D20 -0.12536 0.00006 0.00024 0.00421 0.00445 -0.12091 D21 2.80654 -0.00002 -0.00039 -0.00006 -0.00045 2.80609 D22 -0.33504 -0.00002 -0.00038 -0.00009 -0.00047 -0.33550 D23 -0.35293 -0.00007 -0.00074 -0.00297 -0.00371 -0.35664 D24 2.78868 -0.00007 -0.00073 -0.00300 -0.00373 2.78495 D25 -0.00614 0.00001 -0.00035 0.00026 -0.00010 -0.00624 D26 3.11250 0.00001 -0.00036 0.00008 -0.00028 3.11222 D27 -3.05399 -0.00001 -0.00016 -0.00105 -0.00121 -3.05520 D28 0.06465 -0.00002 -0.00016 -0.00123 -0.00139 0.06326 D29 2.80656 -0.00002 -0.00038 -0.00009 -0.00047 2.80609 D30 -0.35292 -0.00007 -0.00073 -0.00299 -0.00372 -0.35665 D31 -0.33505 -0.00002 -0.00039 -0.00006 -0.00045 -0.33550 D32 2.78865 -0.00007 -0.00074 -0.00296 -0.00370 2.78495 D33 -3.07818 -0.00004 -0.00002 -0.00279 -0.00281 -3.08099 D34 0.01658 -0.00004 -0.00019 -0.00271 -0.00290 0.01368 D35 0.08063 0.00000 0.00032 0.00000 0.00032 0.08095 D36 -3.10779 0.00000 0.00015 0.00008 0.00023 -3.10755 D37 3.10941 0.00004 0.00042 0.00292 0.00334 3.11275 D38 -0.12536 0.00006 0.00024 0.00421 0.00445 -0.12091 D39 -0.05047 -0.00001 0.00006 -0.00003 0.00003 -0.05044 D40 2.99795 0.00002 -0.00012 0.00125 0.00114 2.99909 D41 -0.05328 0.00000 -0.00042 -0.00021 -0.00063 -0.05391 D42 3.10972 -0.00001 -0.00025 -0.00053 -0.00078 3.10894 D43 3.13575 -0.00001 -0.00025 -0.00030 -0.00055 3.13520 D44 0.01558 -0.00001 -0.00008 -0.00062 -0.00071 0.01487 D45 -0.00394 0.00000 0.00013 0.00041 0.00054 -0.00340 D46 -3.11294 -0.00001 0.00034 -0.00014 0.00019 -3.11275 D47 3.11627 0.00001 -0.00004 0.00074 0.00070 3.11697 D48 0.00727 0.00000 0.00017 0.00018 0.00035 0.00762 D49 0.03415 -0.00001 0.00026 -0.00044 -0.00018 0.03398 D50 -3.08455 0.00000 0.00027 -0.00026 0.00001 -3.08453 D51 -3.14000 0.00000 0.00005 0.00010 0.00015 -3.13985 D52 0.02449 0.00001 0.00006 0.00029 0.00034 0.02483 D53 -0.00614 0.00001 -0.00035 0.00025 -0.00010 -0.00624 D54 -3.05399 -0.00001 -0.00016 -0.00105 -0.00121 -3.05520 D55 3.11250 0.00001 -0.00036 0.00007 -0.00028 3.11222 D56 0.06465 -0.00002 -0.00016 -0.00123 -0.00139 0.06326 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014017 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-1.674968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103112 -0.015137 -0.051988 2 6 0 0.030949 -0.172852 1.336121 3 6 0 1.186619 -0.119327 2.092730 4 6 0 2.446831 0.029305 1.454367 5 6 0 2.501721 0.221320 0.047768 6 6 0 1.331597 0.200826 -0.688235 7 6 0 3.593823 0.001935 2.273404 8 6 0 4.932578 -0.241792 1.905305 9 6 0 5.944280 0.187230 2.805377 10 6 0 7.276742 0.041285 2.467527 11 6 0 7.622711 -0.588201 1.267119 12 6 0 6.636783 -1.077839 0.401771 13 6 0 5.298700 -0.908830 0.705548 14 1 0 3.423012 0.194662 3.330848 15 1 0 -0.805477 -0.030594 -0.638903 16 1 0 -0.926746 -0.316090 1.815364 17 1 0 1.147029 -0.233624 3.168533 18 1 0 3.441587 0.466161 -0.425023 19 1 0 1.360940 0.373029 -1.754669 20 1 0 5.660176 0.666743 3.733458 21 1 0 8.049060 0.393681 3.135893 22 1 0 8.666395 -0.725168 1.017708 23 1 0 6.924552 -1.607838 -0.494938 24 1 0 4.535719 -1.353248 0.083311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398902 0.000000 3 C 2.405132 1.382352 0.000000 4 C 2.786413 2.427207 1.420469 0.000000 5 C 2.412299 2.814238 2.455077 1.420705 0.000000 6 C 1.400222 2.435022 2.803084 2.421551 1.382502 7 C 4.194377 3.688241 2.417018 1.409668 2.488829 8 C 5.215947 4.935046 3.752643 2.540822 3.094185 9 C 6.505746 6.103757 4.820496 3.752642 4.410984 10 C 7.603427 7.336719 6.103758 4.935046 5.356162 11 C 7.655900 7.603428 6.505747 5.215948 5.326038 12 C 6.635065 6.732685 5.786396 4.459757 4.348779 13 C 5.326038 5.356163 4.410986 3.094186 3.087557 14 H 4.744399 3.952226 2.575456 2.121663 3.410000 15 H 1.081778 2.149550 3.382032 3.868187 3.387113 16 H 2.153644 1.080449 2.140551 3.410372 3.894559 17 H 3.392529 2.146407 1.082582 2.167252 3.432395 18 H 3.393555 3.891325 3.430270 2.170827 1.080197 19 H 2.152191 3.408789 3.882690 3.405175 2.138499 20 H 6.758366 6.175786 4.829348 3.990761 4.874274 21 H 8.571336 8.237126 6.960205 5.860484 6.351314 22 H 8.658996 8.658947 7.580881 6.280357 6.311880 23 H 7.018899 7.275557 6.468042 5.150730 4.816823 24 H 4.632154 4.822429 4.095949 2.855644 2.572484 6 7 8 9 10 6 C 0.000000 7 C 3.732094 0.000000 8 C 4.459756 1.409668 0.000000 9 C 5.786394 2.417018 1.420469 0.000000 10 C 6.732684 3.688241 2.427207 1.382352 0.000000 11 C 6.635065 4.194377 2.786413 2.405132 1.398902 12 C 5.564899 3.732094 2.421550 2.803084 2.435022 13 C 4.348779 2.488829 1.420705 2.455077 2.814238 14 H 4.530682 1.088351 2.121663 2.575455 3.952225 15 H 2.150133 5.276024 6.280356 7.580880 8.658946 16 H 3.411058 4.554831 5.860485 6.960205 8.237126 17 H 3.885546 2.616017 3.990763 4.829350 6.175788 18 H 2.142835 2.742296 2.855640 4.095944 4.822424 19 H 1.080647 4.620482 5.150729 6.468041 7.275556 20 H 6.205243 2.616016 2.167252 1.082582 2.146407 21 H 7.732106 4.554831 3.410372 2.140552 1.080450 22 H 7.587290 5.276025 3.868187 3.382032 2.149549 23 H 5.881308 4.620481 3.405174 3.882690 3.408790 24 H 3.643738 2.742297 2.170828 3.430271 3.891326 11 12 13 14 15 11 C 0.000000 12 C 1.400223 0.000000 13 C 2.412300 1.382502 0.000000 14 H 4.744399 4.530682 3.410000 0.000000 15 H 8.658995 7.587290 6.311880 5.804290 0.000000 16 H 8.571337 7.732107 6.351316 4.634431 2.473791 17 H 6.758369 6.205246 4.874276 2.321610 4.283698 18 H 4.632151 3.643735 2.572481 3.765717 4.281362 19 H 7.018899 5.881308 4.816824 5.490577 2.470063 20 H 3.392529 3.885546 3.432395 2.321607 7.836357 21 H 2.153643 3.411058 3.894559 4.634430 9.634933 22 H 1.081778 2.150135 3.387115 5.804289 9.640703 23 H 2.152193 1.080647 2.138498 5.490577 7.890613 24 H 3.393555 2.142834 1.080197 3.765719 5.549719 16 17 18 19 20 16 H 0.000000 17 H 2.477581 0.000000 18 H 4.971275 4.320687 0.000000 19 H 4.295757 4.965048 2.470977 0.000000 20 H 6.930554 4.636625 4.717556 6.977767 0.000000 21 H 9.100146 6.930556 5.823588 8.285468 2.477583 22 H 9.634934 7.836359 5.549717 7.890614 4.283698 23 H 8.285469 6.977769 4.054307 6.038588 4.965048 24 H 5.823592 4.717560 2.183066 4.054310 4.320688 21 22 23 24 21 H 0.000000 22 H 2.473789 0.000000 23 H 4.295757 2.470065 0.000000 24 H 4.971276 4.281363 2.470974 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.827735 -0.636030 -0.040549 2 6 0 -3.651751 0.696057 0.348682 3 6 0 -2.389849 1.259281 0.312918 4 6 0 -1.269232 0.467581 -0.054722 5 6 0 -1.467564 -0.873686 -0.479068 6 6 0 -2.742292 -1.408771 -0.471022 7 6 0 0.000000 1.078497 0.000003 8 6 0 1.269232 0.467580 0.054723 9 6 0 2.389848 1.259281 -0.312919 10 6 0 3.651750 0.696058 -0.348684 11 6 0 3.827736 -0.636029 0.040547 12 6 0 2.742292 -1.408771 0.471021 13 6 0 1.467565 -0.873686 0.479070 14 1 0 0.000000 2.166848 0.000000 15 1 0 -4.820207 -1.066415 -0.037278 16 1 0 -4.502413 1.286633 0.656848 17 1 0 -2.237907 2.290508 0.605269 18 1 0 -0.639880 -1.437202 -0.884303 19 1 0 -2.906443 -2.419033 -0.817754 20 1 0 2.237905 2.290508 -0.605268 21 1 0 4.502412 1.286633 -0.656851 22 1 0 4.820208 -1.066413 0.037275 23 1 0 2.906443 -2.419032 0.817755 24 1 0 0.639883 -1.437204 0.884307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4995626 0.4156142 0.3670989 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.3455365949 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -497.982404826 A.U. after 16 cycles Convg = 0.8327D-08 -V/T = 2.0077 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 747594280 words. Actual scratch disk usage= 701085736 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8520416540D-01 E2= -0.2212813099D+00 alpha-beta T2 = 0.4470452039D+00 E2= -0.1249415121D+01 beta-beta T2 = 0.8520416540D-01 E2= -0.2212813099D+00 ANorm= 0.1271791467D+01 E2 = -0.1691977740D+01 EUMP2 = -0.49967438256649D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=9.91D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.42D-04 Max=3.81D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=6.81D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-05 Max=9.52D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-06 Max=1.36D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.97D-06 Max=4.06D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.57D-07 Max=1.12D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=7.10D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-08 Max=1.66D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-08 Max=6.73D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.17D-09 Max=1.69D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.68D-09 Max=3.52D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-10 Max=4.11D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-10 Max=2.80D-09 LinEq1: Iter= 16 NonCon= 0 RMS=3.71D-11 Max=5.45D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000007051 0.000020450 -0.000014633 2 6 -0.000038192 -0.000002959 0.000006904 3 6 0.000038150 0.000002176 0.000012494 4 6 -0.000050521 -0.000043629 0.000058910 5 6 0.000070159 0.000045099 0.000024162 6 6 -0.000015569 -0.000005749 -0.000026959 7 6 0.000016017 -0.000017363 -0.000098479 8 6 0.000032321 0.000063735 0.000053042 9 6 -0.000040524 -0.000000174 0.000000075 10 6 0.000034689 0.000007427 0.000016823 11 6 0.000009297 -0.000024188 -0.000004353 12 6 0.000023881 -0.000002818 -0.000020721 13 6 -0.000076279 -0.000037909 0.000015392 14 1 -0.000001542 0.000001513 0.000009288 15 1 0.000016037 -0.000003533 0.000009788 16 1 0.000018707 0.000007388 -0.000008657 17 1 0.000013726 -0.000015707 -0.000013010 18 1 -0.000035797 -0.000037294 -0.000004284 19 1 0.000010182 -0.000004580 0.000012660 20 1 -0.000008123 0.000009582 -0.000021111 21 1 -0.000015711 -0.000010922 -0.000010833 22 1 -0.000018002 0.000005759 0.000002481 23 1 -0.000013134 0.000008155 0.000006589 24 1 0.000037281 0.000035543 -0.000005567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098479 RMS 0.000028811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050258 RMS 0.000015744 Search for a local minimum. Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.88D-06 DEPred=-1.67D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 9.4203D-01 3.9484D-02 Trust test= 1.12D+00 RLast= 1.32D-02 DXMaxT set to 5.60D-01 Eigenvalues --- 0.01123 0.01823 0.01848 0.01924 0.01947 Eigenvalues --- 0.01947 0.02001 0.02046 0.02063 0.02108 Eigenvalues --- 0.02132 0.02134 0.02181 0.02187 0.02194 Eigenvalues --- 0.02212 0.02238 0.02250 0.02261 0.02408 Eigenvalues --- 0.02449 0.15462 0.15846 0.15932 0.15982 Eigenvalues --- 0.15992 0.15995 0.15997 0.15997 0.16000 Eigenvalues --- 0.16036 0.16245 0.21641 0.21986 0.21992 Eigenvalues --- 0.22001 0.23019 0.23451 0.23852 0.24994 Eigenvalues --- 0.29157 0.32966 0.33660 0.33760 0.33799 Eigenvalues --- 0.33892 0.33893 0.33893 0.33904 0.33914 Eigenvalues --- 0.34507 0.39416 0.39762 0.40364 0.41280 Eigenvalues --- 0.41929 0.43892 0.44712 0.44845 0.44997 Eigenvalues --- 0.45406 0.46427 0.47080 0.48662 0.48739 Eigenvalues --- 0.493741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.21682788D-08. DIIS coeffs: 1.18003 -0.16672 -0.02452 0.01121 Iteration 1 RMS(Cart)= 0.00090204 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64354 0.00001 0.00005 0.00001 0.00006 2.64361 R2 2.64604 0.00000 -0.00003 0.00000 -0.00004 2.64600 R3 2.04426 -0.00002 -0.00003 -0.00002 -0.00005 2.04422 R4 2.61227 0.00002 -0.00007 0.00007 0.00000 2.61227 R5 2.04175 -0.00002 -0.00002 -0.00003 -0.00005 2.04171 R6 2.68430 -0.00004 0.00006 -0.00013 -0.00007 2.68422 R7 2.04578 -0.00001 -0.00001 -0.00001 -0.00002 2.04576 R8 2.68474 -0.00001 0.00002 -0.00003 -0.00001 2.68473 R9 2.66389 -0.00005 0.00002 -0.00010 -0.00008 2.66381 R10 2.61255 0.00000 -0.00001 0.00002 0.00001 2.61256 R11 2.04128 -0.00004 -0.00002 -0.00010 -0.00011 2.04116 R12 2.04213 -0.00001 -0.00002 0.00000 -0.00003 2.04210 R13 2.66389 -0.00005 0.00002 -0.00010 -0.00008 2.66381 R14 2.05669 0.00001 -0.00005 0.00008 0.00003 2.05671 R15 2.68430 -0.00004 0.00005 -0.00013 -0.00007 2.68422 R16 2.68474 -0.00001 0.00002 -0.00003 -0.00001 2.68473 R17 2.61227 0.00002 -0.00007 0.00007 0.00000 2.61227 R18 2.04578 -0.00001 -0.00001 -0.00001 -0.00002 2.04576 R19 2.64354 0.00001 0.00005 0.00002 0.00006 2.64361 R20 2.04175 -0.00002 -0.00001 -0.00003 -0.00005 2.04171 R21 2.64604 0.00000 -0.00003 -0.00001 -0.00004 2.64600 R22 2.04426 -0.00002 -0.00003 -0.00002 -0.00005 2.04422 R23 2.61255 0.00000 -0.00001 0.00002 0.00001 2.61256 R24 2.04213 -0.00001 -0.00002 0.00000 -0.00003 2.04210 R25 2.04128 -0.00004 -0.00002 -0.00010 -0.00011 2.04116 A1 2.11009 0.00000 -0.00009 0.00006 -0.00003 2.11006 A2 2.08682 0.00000 -0.00005 0.00000 -0.00004 2.08677 A3 2.08583 0.00000 0.00014 -0.00005 0.00009 2.08592 A4 2.08934 -0.00001 0.00005 -0.00003 0.00003 2.08937 A5 2.09533 0.00000 -0.00004 0.00001 -0.00003 2.09530 A6 2.09832 0.00000 -0.00001 0.00002 0.00000 2.09832 A7 2.09414 -0.00001 0.00007 -0.00006 0.00001 2.09415 A8 2.10511 0.00002 -0.00012 0.00015 0.00003 2.10513 A9 2.08298 -0.00001 0.00006 -0.00009 -0.00003 2.08295 A10 2.08674 0.00002 -0.00015 0.00014 -0.00001 2.08673 A11 2.04735 0.00002 0.00003 0.00010 0.00013 2.04748 A12 2.14890 -0.00004 0.00011 -0.00025 -0.00014 2.14876 A13 2.08562 -0.00001 0.00011 -0.00005 0.00005 2.08567 A14 2.09162 0.00002 0.00003 0.00013 0.00016 2.09178 A15 2.10223 -0.00002 -0.00012 -0.00005 -0.00017 2.10207 A16 2.09781 -0.00001 0.00002 -0.00003 -0.00002 2.09780 A17 2.09072 0.00001 0.00010 0.00003 0.00014 2.09086 A18 2.09442 -0.00001 -0.00012 0.00000 -0.00012 2.09430 A19 2.24512 0.00003 0.00028 0.00000 0.00028 2.24540 A20 2.01903 -0.00002 -0.00014 0.00000 -0.00014 2.01889 A21 2.01903 -0.00002 -0.00014 0.00000 -0.00014 2.01889 A22 2.04735 0.00002 0.00003 0.00010 0.00013 2.04748 A23 2.14890 -0.00004 0.00011 -0.00025 -0.00014 2.14876 A24 2.08675 0.00002 -0.00015 0.00014 -0.00001 2.08673 A25 2.09414 -0.00001 0.00007 -0.00006 0.00001 2.09415 A26 2.08298 -0.00001 0.00006 -0.00009 -0.00003 2.08295 A27 2.10511 0.00002 -0.00012 0.00015 0.00002 2.10513 A28 2.08935 -0.00001 0.00005 -0.00003 0.00003 2.08937 A29 2.09832 0.00000 -0.00001 0.00002 0.00000 2.09832 A30 2.09533 0.00000 -0.00004 0.00001 -0.00003 2.09530 A31 2.11009 0.00000 -0.00009 0.00006 -0.00003 2.11006 A32 2.08682 0.00000 -0.00005 0.00000 -0.00004 2.08677 A33 2.08583 0.00000 0.00014 -0.00005 0.00008 2.08592 A34 2.09781 -0.00001 0.00002 -0.00003 -0.00002 2.09779 A35 2.09072 0.00001 0.00010 0.00003 0.00014 2.09086 A36 2.09442 -0.00001 -0.00012 0.00000 -0.00012 2.09430 A37 2.08562 -0.00001 0.00011 -0.00005 0.00005 2.08567 A38 2.09162 0.00002 0.00003 0.00013 0.00016 2.09178 A39 2.10223 -0.00002 -0.00012 -0.00005 -0.00017 2.10207 D1 -0.00340 0.00000 0.00015 0.00016 0.00031 -0.00309 D2 3.11697 0.00001 0.00016 0.00016 0.00033 3.11730 D3 -3.11275 0.00000 0.00008 -0.00019 -0.00010 -3.11285 D4 0.00762 0.00000 0.00010 -0.00019 -0.00009 0.00753 D5 0.03398 -0.00001 -0.00006 -0.00044 -0.00050 0.03347 D6 -3.08453 -0.00001 -0.00005 -0.00035 -0.00040 -3.08493 D7 -3.13984 0.00000 0.00000 -0.00009 -0.00009 -3.13994 D8 0.02483 0.00000 0.00001 0.00000 0.00001 0.02485 D9 -0.05391 0.00001 -0.00011 0.00029 0.00018 -0.05373 D10 3.13520 0.00000 -0.00014 0.00026 0.00012 3.13532 D11 3.10894 0.00001 -0.00012 0.00029 0.00017 3.10911 D12 0.01487 0.00000 -0.00015 0.00026 0.00010 0.01497 D13 0.08095 -0.00001 -0.00003 -0.00046 -0.00049 0.08046 D14 -3.08099 -0.00002 -0.00071 -0.00075 -0.00146 -3.08245 D15 -3.10756 -0.00001 0.00000 -0.00042 -0.00042 -3.10798 D16 0.01368 -0.00002 -0.00068 -0.00071 -0.00139 0.01229 D17 -0.05044 0.00000 0.00012 0.00018 0.00030 -0.05014 D18 2.99909 0.00002 0.00039 0.00050 0.00089 2.99998 D19 3.11274 0.00001 0.00084 0.00048 0.00132 3.11407 D20 -0.12091 0.00002 0.00112 0.00080 0.00191 -0.11900 D21 2.80609 0.00001 0.00064 0.00007 0.00071 2.80680 D22 -0.33550 0.00001 0.00063 0.00009 0.00072 -0.33478 D23 -0.35664 0.00000 -0.00008 -0.00022 -0.00030 -0.35693 D24 2.78495 0.00000 -0.00008 -0.00021 -0.00028 2.78466 D25 -0.00624 0.00001 -0.00007 0.00026 0.00019 -0.00605 D26 3.11222 0.00000 -0.00008 0.00017 0.00009 3.11231 D27 -3.05520 -0.00001 -0.00035 -0.00007 -0.00042 -3.05562 D28 0.06326 -0.00001 -0.00036 -0.00016 -0.00052 0.06274 D29 2.80609 0.00001 0.00063 0.00009 0.00072 2.80681 D30 -0.35665 0.00000 -0.00008 -0.00021 -0.00028 -0.35693 D31 -0.33550 0.00001 0.00064 0.00007 0.00071 -0.33479 D32 2.78495 0.00000 -0.00007 -0.00022 -0.00029 2.78466 D33 -3.08099 -0.00002 -0.00071 -0.00074 -0.00146 -3.08245 D34 0.01368 -0.00002 -0.00068 -0.00071 -0.00139 0.01229 D35 0.08095 -0.00001 -0.00003 -0.00045 -0.00049 0.08047 D36 -3.10755 -0.00001 0.00000 -0.00042 -0.00042 -3.10798 D37 3.11275 0.00001 0.00084 0.00048 0.00132 3.11407 D38 -0.12091 0.00002 0.00112 0.00080 0.00191 -0.11900 D39 -0.05044 0.00000 0.00012 0.00018 0.00030 -0.05015 D40 2.99909 0.00002 0.00039 0.00050 0.00089 2.99998 D41 -0.05391 0.00001 -0.00011 0.00029 0.00018 -0.05373 D42 3.10894 0.00001 -0.00012 0.00029 0.00017 3.10911 D43 3.13520 0.00000 -0.00014 0.00026 0.00012 3.13532 D44 0.01487 0.00000 -0.00015 0.00026 0.00010 0.01497 D45 -0.00340 0.00000 0.00015 0.00016 0.00031 -0.00309 D46 -3.11275 0.00000 0.00008 -0.00019 -0.00010 -3.11285 D47 3.11697 0.00001 0.00017 0.00016 0.00033 3.11730 D48 0.00762 0.00000 0.00010 -0.00019 -0.00009 0.00753 D49 0.03398 -0.00001 -0.00006 -0.00044 -0.00050 0.03347 D50 -3.08453 -0.00001 -0.00005 -0.00035 -0.00040 -3.08493 D51 -3.13985 0.00000 0.00000 -0.00009 -0.00009 -3.13994 D52 0.02483 0.00000 0.00002 0.00000 0.00001 0.02485 D53 -0.00624 0.00001 -0.00007 0.00026 0.00019 -0.00605 D54 -3.05520 -0.00001 -0.00035 -0.00007 -0.00042 -3.05562 D55 3.11222 0.00000 -0.00008 0.00017 0.00009 3.11231 D56 0.06326 -0.00001 -0.00036 -0.00016 -0.00052 0.06274 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-2.066662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102540 -0.014394 -0.051662 2 6 0 0.030758 -0.172726 1.336430 3 6 0 1.186686 -0.120153 2.092711 4 6 0 2.446731 0.028352 1.454077 5 6 0 2.501290 0.220626 0.047506 6 6 0 1.330968 0.200864 -0.688212 7 6 0 3.593923 0.001829 2.272791 8 6 0 4.932814 -0.240989 1.904751 9 6 0 5.944270 0.187994 2.805058 10 6 0 7.276824 0.041281 2.467906 11 6 0 7.623113 -0.588757 1.267840 12 6 0 6.637371 -1.077833 0.401997 13 6 0 5.299227 -0.908242 0.705208 14 1 0 3.423107 0.194554 3.330250 15 1 0 -0.806250 -0.029215 -0.638237 16 1 0 -0.926843 -0.315708 1.815883 17 1 0 1.147406 -0.235043 3.168451 18 1 0 3.441106 0.464555 -0.425718 19 1 0 1.360273 0.373207 -1.754611 20 1 0 5.659925 0.668025 3.732784 21 1 0 8.048975 0.393502 3.136517 22 1 0 8.666848 -0.726196 1.019009 23 1 0 6.925157 -1.607947 -0.494621 24 1 0 4.536475 -1.351948 0.082288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398936 0.000000 3 C 2.405181 1.382352 0.000000 4 C 2.786451 2.427180 1.420430 0.000000 5 C 2.412275 2.814176 2.455032 1.420700 0.000000 6 C 1.400202 2.435014 2.803107 2.421589 1.382507 7 C 4.194413 3.688277 2.417043 1.409625 2.488697 8 C 5.216363 4.935363 3.752786 2.540917 3.094310 9 C 6.505968 6.103819 4.820476 3.752787 4.411266 10 C 7.604056 7.336996 6.103819 4.935363 5.356885 11 C 7.657023 7.604055 6.505966 5.216363 5.327043 12 C 6.636318 6.733478 5.786677 4.460042 4.349577 13 C 5.327042 5.356883 4.411263 3.094308 3.087939 14 H 4.744171 3.951993 2.575290 2.121546 3.409815 15 H 1.081753 2.149532 3.382033 3.868201 3.387106 16 H 2.153635 1.080425 2.140533 3.410320 3.894472 17 H 3.392574 2.146412 1.082570 2.167188 3.432337 18 H 3.393425 3.891243 3.430274 2.170872 1.080137 19 H 2.152245 3.408839 3.882708 3.405142 2.138417 20 H 6.758125 6.175508 4.829174 3.990777 4.874260 21 H 8.571855 8.237277 6.960199 5.860808 6.352061 22 H 8.660276 8.659628 7.581092 6.280803 6.313034 23 H 7.020237 7.276356 6.468220 5.150844 4.817487 24 H 4.633225 4.823372 4.096364 2.855531 2.572192 6 7 8 9 10 6 C 0.000000 7 C 3.732040 0.000000 8 C 4.460044 1.409625 0.000000 9 C 5.786679 2.417043 1.420430 0.000000 10 C 6.733480 3.688277 2.427180 1.382352 0.000000 11 C 6.636320 4.194413 2.786451 2.405181 1.398936 12 C 5.566106 3.732039 2.421589 2.803107 2.435014 13 C 4.349577 2.488696 1.420700 2.455032 2.814176 14 H 4.530467 1.088366 2.121547 2.575293 3.951995 15 H 2.150147 5.276037 6.280803 7.581093 8.659629 16 H 3.411019 4.554878 5.860807 6.960199 8.237276 17 H 3.885558 2.616058 3.990775 4.829174 6.175507 18 H 2.142690 2.742157 2.855534 4.096368 4.823376 19 H 1.080632 4.620290 5.150846 6.468223 7.276359 20 H 6.205104 2.616058 2.167187 1.082570 2.146413 21 H 7.732870 4.554879 3.410320 2.140533 1.080425 22 H 7.588754 5.276037 3.868201 3.382033 2.149533 23 H 5.882536 4.620290 3.405142 3.882708 3.408839 24 H 3.644197 2.742156 2.170872 3.430274 3.891243 11 12 13 14 15 11 C 0.000000 12 C 1.400203 0.000000 13 C 2.412276 1.382507 0.000000 14 H 4.744172 4.530467 3.409814 0.000000 15 H 8.660276 7.588753 6.313033 5.804001 0.000000 16 H 8.571853 7.732867 6.352058 4.634192 2.473728 17 H 6.758123 6.205101 4.874257 2.321540 4.283691 18 H 4.633228 3.644199 2.572194 3.765704 4.281238 19 H 7.020239 5.882537 4.817487 5.490265 2.470233 20 H 3.392574 3.885558 3.432337 2.321543 7.836031 21 H 2.153635 3.411019 3.894472 4.634195 9.635479 22 H 1.081753 2.150147 3.387106 5.804002 9.642191 23 H 2.152245 1.080632 2.138417 5.490265 7.892254 24 H 3.393425 2.142689 1.080137 3.765702 5.550990 16 17 18 19 20 16 H 0.000000 17 H 2.477590 0.000000 18 H 4.971173 4.320712 0.000000 19 H 4.295804 4.965059 2.470661 0.000000 20 H 6.930205 4.636468 4.717807 6.977494 0.000000 21 H 9.100129 6.930205 5.824691 8.286270 2.477591 22 H 9.635477 7.836029 5.550992 7.892256 4.283692 23 H 8.286267 6.977491 4.054458 6.039908 4.965059 24 H 5.824688 4.717803 2.181190 4.054456 4.320712 21 22 23 24 21 H 0.000000 22 H 2.473728 0.000000 23 H 4.295803 2.470232 0.000000 24 H 4.971173 4.281238 2.470661 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.828290 -0.635467 -0.041191 2 6 0 -3.651896 0.696435 0.348610 3 6 0 -2.389735 1.259131 0.313709 4 6 0 -1.269317 0.467171 -0.053831 5 6 0 -1.467985 -0.873972 -0.478396 6 6 0 -2.742907 -1.408619 -0.471011 7 6 0 0.000000 1.077891 -0.000003 8 6 0 1.269318 0.467171 0.053828 9 6 0 2.389736 1.259131 -0.313708 10 6 0 3.651897 0.696434 -0.348607 11 6 0 3.828290 -0.635468 0.041193 12 6 0 2.742905 -1.408620 0.471011 13 6 0 1.467984 -0.873972 0.478395 14 1 0 0.000000 2.166258 0.000000 15 1 0 -4.820942 -1.065378 -0.038476 16 1 0 -4.502447 1.287245 0.656545 17 1 0 -2.237462 2.290142 0.606604 18 1 0 -0.640365 -1.438063 -0.882799 19 1 0 -2.907097 -2.418815 -0.817872 20 1 0 2.237464 2.290142 -0.606602 21 1 0 4.502449 1.287244 -0.656541 22 1 0 4.820941 -1.065380 0.038480 23 1 0 2.907095 -2.418815 0.817872 24 1 0 0.640363 -1.438062 0.882796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5001755 0.4155316 0.3670432 Standard basis: 4-31G** (6D, 7F) There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 415 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.3355426633 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -497.982418950 A.U. after 8 cycles Convg = 0.5634D-08 -V/T = 2.0077 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Disk-based method using ON**2 memory for 31 occupieds at a time. Estimated scratch disk usage= 747594280 words. Actual scratch disk usage= 701085736 words. JobTyp=1 Pass 1: I= 14 to 44 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8520179914D-01 E2= -0.2212789186D+00 alpha-beta T2 = 0.4470345122D+00 E2= -0.1249406014D+01 beta-beta T2 = 0.8520179914D-01 E2= -0.2212789186D+00 ANorm= 0.1271785403D+01 E2 = -0.1691963852D+01 EUMP2 = -0.49967438280117D+03 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=9.91D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.42D-04 Max=3.81D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=6.81D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.29D-05 Max=1.67D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-05 Max=9.52D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.40D-06 Max=1.36D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.96D-06 Max=4.05D-05 LinEq1: Iter= 8 NonCon= 1 RMS=3.57D-07 Max=1.12D-05 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=7.09D-06 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-08 Max=1.66D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-08 Max=6.73D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.16D-09 Max=1.69D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.68D-09 Max=3.52D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.76D-10 Max=4.12D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-10 Max=2.80D-09 LinEq1: Iter= 16 NonCon= 0 RMS=3.72D-11 Max=5.48D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000001812 -0.000003942 0.000026421 2 6 -0.000024104 -0.000005091 -0.000020668 3 6 0.000016287 0.000009956 0.000008024 4 6 -0.000043772 -0.000013099 0.000008130 5 6 0.000025707 0.000010596 0.000012698 6 6 0.000003819 0.000001030 -0.000012068 7 6 0.000005414 -0.000006684 -0.000034139 8 6 0.000039671 0.000017501 0.000015924 9 6 -0.000018451 -0.000007428 0.000005503 10 6 0.000029574 -0.000000870 -0.000012474 11 6 -0.000006481 0.000012573 0.000022155 12 6 0.000000490 -0.000005178 -0.000011202 13 6 -0.000028861 -0.000006839 0.000006942 14 1 -0.000000280 0.000000599 0.000002250 15 1 0.000003640 0.000002977 -0.000003590 16 1 0.000003354 0.000004829 0.000000020 17 1 0.000007617 -0.000005982 -0.000003900 18 1 -0.000007420 0.000005137 -0.000003826 19 1 -0.000003959 -0.000003849 0.000001908 20 1 -0.000005654 0.000003904 -0.000007833 21 1 -0.000003510 -0.000004735 0.000000680 22 1 -0.000002488 -0.000004161 -0.000003227 23 1 0.000003322 0.000004449 0.000001573 24 1 0.000007897 -0.000005691 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043772 RMS 0.000013255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046219 RMS 0.000007731 Search for a local minimum. Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.35D-07 DEPred=-2.07D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.18D-03 DXMaxT set to 5.60D-01 Eigenvalues --- 0.00978 0.01820 0.01848 0.01924 0.01947 Eigenvalues --- 0.01947 0.01986 0.02046 0.02068 0.02108 Eigenvalues --- 0.02131 0.02133 0.02181 0.02190 0.02194 Eigenvalues --- 0.02214 0.02238 0.02249 0.02250 0.02419 Eigenvalues --- 0.02554 0.15673 0.15919 0.15933 0.15982 Eigenvalues --- 0.15992 0.15994 0.15997 0.15997 0.16000 Eigenvalues --- 0.16022 0.16065 0.21898 0.21987 0.21991 Eigenvalues --- 0.22001 0.22651 0.23312 0.23451 0.24994 Eigenvalues --- 0.30068 0.32929 0.33660 0.33760 0.33804 Eigenvalues --- 0.33890 0.33893 0.33893 0.33904 0.33913 Eigenvalues --- 0.34339 0.38129 0.39762 0.40398 0.41280 Eigenvalues --- 0.41888 0.43892 0.44713 0.44997 0.45177 Eigenvalues --- 0.45408 0.46937 0.47081 0.48739 0.49593 Eigenvalues --- 0.496961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.56842696D-08. DIIS coeffs: 1.13462 -0.11005 -0.05985 0.03649 -0.00121 Iteration 1 RMS(Cart)= 0.00028893 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64361 -0.00001 0.00001 -0.00003 -0.00002 2.64358 R2 2.64600 0.00001 0.00000 0.00001 0.00002 2.64601 R3 2.04422 0.00000 -0.00001 0.00000 -0.00001 2.04421 R4 2.61227 0.00001 0.00001 0.00001 0.00003 2.61229 R5 2.04171 0.00000 -0.00001 0.00000 -0.00001 2.04170 R6 2.68422 -0.00001 -0.00003 0.00000 -0.00003 2.68420 R7 2.04576 0.00000 0.00000 -0.00001 -0.00001 2.04575 R8 2.68473 0.00000 -0.00001 -0.00001 -0.00002 2.68472 R9 2.66381 0.00001 -0.00003 0.00004 0.00001 2.66382 R10 2.61256 0.00001 0.00000 0.00001 0.00001 2.61258 R11 2.04116 0.00000 -0.00002 0.00001 -0.00001 2.04116 R12 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R13 2.66381 0.00001 -0.00003 0.00004 0.00001 2.66382 R14 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R15 2.68422 -0.00001 -0.00003 0.00000 -0.00003 2.68420 R16 2.68473 0.00000 -0.00001 -0.00001 -0.00002 2.68472 R17 2.61227 0.00001 0.00002 0.00001 0.00003 2.61229 R18 2.04576 0.00000 0.00000 -0.00001 -0.00001 2.04575 R19 2.64361 -0.00001 0.00001 -0.00003 -0.00002 2.64358 R20 2.04171 0.00000 -0.00001 0.00000 -0.00001 2.04170 R21 2.64600 0.00001 0.00000 0.00001 0.00001 2.64601 R22 2.04422 0.00000 -0.00001 0.00000 -0.00001 2.04421 R23 2.61256 0.00001 0.00000 0.00001 0.00001 2.61258 R24 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R25 2.04116 0.00000 -0.00002 0.00001 -0.00001 2.04116 A1 2.11006 0.00001 0.00001 0.00003 0.00004 2.11010 A2 2.08677 0.00000 0.00001 0.00000 0.00001 2.08678 A3 2.08592 -0.00001 -0.00001 -0.00004 -0.00005 2.08587 A4 2.08937 -0.00001 0.00000 -0.00003 -0.00004 2.08934 A5 2.09530 0.00001 0.00001 0.00002 0.00002 2.09532 A6 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A7 2.09415 0.00000 -0.00001 0.00000 0.00000 2.09414 A8 2.10513 0.00001 0.00003 0.00002 0.00004 2.10517 A9 2.08295 -0.00001 -0.00002 -0.00002 -0.00004 2.08290 A10 2.08673 0.00001 0.00002 0.00003 0.00005 2.08679 A11 2.04748 -0.00001 -0.00002 0.00006 0.00004 2.04752 A12 2.14876 0.00000 -0.00001 -0.00009 -0.00010 2.14866 A13 2.08567 -0.00001 0.00000 -0.00004 -0.00005 2.08563 A14 2.09178 0.00001 0.00004 0.00003 0.00007 2.09185 A15 2.10207 0.00000 -0.00002 0.00001 -0.00002 2.10205 A16 2.09780 0.00000 -0.00001 0.00000 0.00000 2.09779 A17 2.09086 0.00000 0.00001 -0.00003 -0.00002 2.09084 A18 2.09430 0.00000 -0.00001 0.00002 0.00002 2.09432 A19 2.24540 0.00005 0.00007 0.00006 0.00013 2.24553 A20 2.01889 -0.00002 -0.00004 -0.00003 -0.00007 2.01883 A21 2.01889 -0.00002 -0.00004 -0.00003 -0.00007 2.01883 A22 2.04748 -0.00001 -0.00002 0.00005 0.00004 2.04752 A23 2.14876 0.00000 -0.00001 -0.00009 -0.00010 2.14866 A24 2.08673 0.00001 0.00002 0.00003 0.00005 2.08679 A25 2.09415 0.00000 -0.00001 0.00000 0.00000 2.09414 A26 2.08295 -0.00001 -0.00002 -0.00002 -0.00004 2.08290 A27 2.10513 0.00001 0.00003 0.00002 0.00004 2.10517 A28 2.08937 -0.00001 0.00000 -0.00003 -0.00004 2.08934 A29 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A30 2.09530 0.00001 0.00001 0.00002 0.00003 2.09532 A31 2.11006 0.00001 0.00001 0.00003 0.00004 2.11010 A32 2.08677 0.00000 0.00001 0.00000 0.00001 2.08678 A33 2.08592 -0.00001 -0.00001 -0.00004 -0.00005 2.08587 A34 2.09779 0.00000 -0.00001 0.00000 0.00000 2.09779 A35 2.09086 0.00000 0.00001 -0.00003 -0.00002 2.09084 A36 2.09430 0.00000 -0.00001 0.00002 0.00002 2.09432 A37 2.08567 -0.00001 0.00000 -0.00004 -0.00005 2.08563 A38 2.09178 0.00001 0.00003 0.00003 0.00007 2.09185 A39 2.10207 0.00000 -0.00002 0.00001 -0.00002 2.10205 D1 -0.00309 0.00000 0.00001 0.00002 0.00003 -0.00306 D2 3.11730 0.00000 0.00006 -0.00010 -0.00005 3.11725 D3 -3.11285 0.00000 -0.00010 0.00015 0.00005 -3.11281 D4 0.00753 0.00000 -0.00005 0.00002 -0.00003 0.00750 D5 0.03347 0.00000 -0.00012 0.00002 -0.00010 0.03337 D6 -3.08493 0.00000 -0.00010 0.00004 -0.00006 -3.08499 D7 -3.13994 0.00000 -0.00001 -0.00010 -0.00012 -3.14005 D8 0.02485 0.00000 0.00001 -0.00009 -0.00008 0.02477 D9 -0.05373 0.00000 0.00010 -0.00008 0.00002 -0.05370 D10 3.13532 0.00000 0.00007 0.00005 0.00012 3.13544 D11 3.10911 0.00000 0.00005 0.00005 0.00010 3.10921 D12 0.01497 0.00000 0.00002 0.00017 0.00020 0.01517 D13 0.08046 0.00000 -0.00010 0.00010 0.00000 0.08046 D14 -3.08245 0.00000 -0.00019 -0.00012 -0.00031 -3.08276 D15 -3.10798 0.00000 -0.00007 -0.00003 -0.00010 -3.10808 D16 0.01229 -0.00001 -0.00016 -0.00024 -0.00041 0.01189 D17 -0.05014 0.00000 -0.00001 -0.00006 -0.00007 -0.05021 D18 2.99998 0.00000 0.00011 -0.00012 -0.00001 2.99996 D19 3.11407 0.00000 0.00009 0.00017 0.00026 3.11433 D20 -0.11900 0.00000 0.00021 0.00010 0.00031 -0.11868 D21 2.80680 0.00000 -0.00006 0.00010 0.00004 2.80684 D22 -0.33478 0.00000 -0.00006 0.00009 0.00003 -0.33476 D23 -0.35693 -0.00001 -0.00016 -0.00012 -0.00028 -0.35722 D24 2.78466 -0.00001 -0.00016 -0.00013 -0.00029 2.78437 D25 -0.00605 0.00000 0.00012 0.00000 0.00012 -0.00593 D26 3.11231 0.00000 0.00010 -0.00002 0.00007 3.11238 D27 -3.05562 0.00000 -0.00001 0.00006 0.00006 -3.05556 D28 0.06274 0.00000 -0.00003 0.00005 0.00001 0.06275 D29 2.80681 0.00000 -0.00006 0.00009 0.00003 2.80684 D30 -0.35693 -0.00001 -0.00016 -0.00013 -0.00029 -0.35722 D31 -0.33479 0.00000 -0.00006 0.00010 0.00004 -0.33475 D32 2.78466 -0.00001 -0.00016 -0.00012 -0.00028 2.78438 D33 -3.08245 0.00000 -0.00019 -0.00012 -0.00031 -3.08276 D34 0.01229 -0.00001 -0.00016 -0.00024 -0.00041 0.01189 D35 0.08047 0.00000 -0.00010 0.00010 0.00000 0.08046 D36 -3.10798 0.00000 -0.00007 -0.00003 -0.00010 -3.10808 D37 3.11407 0.00000 0.00009 0.00017 0.00026 3.11433 D38 -0.11900 0.00000 0.00021 0.00010 0.00031 -0.11868 D39 -0.05015 0.00000 -0.00001 -0.00005 -0.00006 -0.05021 D40 2.99998 0.00000 0.00011 -0.00012 -0.00001 2.99996 D41 -0.05373 0.00000 0.00010 -0.00008 0.00002 -0.05370 D42 3.10911 0.00000 0.00005 0.00005 0.00010 3.10921 D43 3.13532 0.00000 0.00007 0.00005 0.00012 3.13544 D44 0.01497 0.00000 0.00002 0.00018 0.00020 0.01517 D45 -0.00309 0.00000 0.00001 0.00002 0.00003 -0.00306 D46 -3.11285 0.00000 -0.00010 0.00015 0.00005 -3.11280 D47 3.11730 0.00000 0.00006 -0.00011 -0.00005 3.11725 D48 0.00753 0.00000 -0.00005 0.00002 -0.00003 0.00750 D49 0.03347 0.00000 -0.00012 0.00002 -0.00010 0.03337 D50 -3.08493 0.00000 -0.00010 0.00004 -0.00006 -3.08499 D51 -3.13994 0.00000 -0.00001 -0.00010 -0.00012 -3.14005 D52 0.02485 0.00000 0.00001 -0.00009 -0.00007 0.02477 D53 -0.00605 0.00000 0.00012 0.00000 0.00011 -0.00593 D54 -3.05562 0.00000 -0.00001 0.00006 0.00006 -3.05556 D55 3.11231 0.00000 0.00010 -0.00002 0.00007 3.11238 D56 0.06274 0.00000 -0.00003 0.00005 0.00001 0.06275 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.290359D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4002 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3824 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0804 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4207 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3825 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0801 -DE/DX = 0.0 ! ! R12 R(6,19) 1.0806 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4096 -DE/DX = 0.0 ! ! R14 R(7,14) 1.0884 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4204 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4207 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3824 -DE/DX = 0.0 ! ! R18 R(9,20) 1.0826 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3989 -DE/DX = 0.0 ! ! R20 R(10,21) 1.0804 -DE/DX = 0.0 ! ! R21 R(11,12) 1.4002 -DE/DX = 0.0 ! ! R22 R(11,22) 1.0818 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3825 -DE/DX = 0.0 ! ! R24 R(12,23) 1.0806 -DE/DX = 0.0 ! ! R25 R(13,24) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8976 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.5632 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.5142 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7123 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.0517 -DE/DX = 0.0 ! ! A6 A(3,2,16) 120.2248 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9857 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.6151 -DE/DX = 0.0 ! ! A9 A(4,3,17) 119.344 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5611 -DE/DX = 0.0 ! ! A11 A(3,4,7) 117.312 -DE/DX = 0.0 ! ! A12 A(5,4,7) 123.1149 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5002 -DE/DX = 0.0 ! ! A14 A(4,5,18) 119.8503 -DE/DX = 0.0 ! ! A15 A(6,5,18) 120.4396 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1948 -DE/DX = 0.0 ! ! A17 A(1,6,19) 119.7974 -DE/DX = 0.0 ! ! A18 A(5,6,19) 119.9945 -DE/DX = 0.0 ! ! A19 A(4,7,8) 128.652 -DE/DX = 0.0 ! ! A20 A(4,7,14) 115.674 -DE/DX = 0.0 ! ! A21 A(8,7,14) 115.674 -DE/DX = 0.0 ! ! A22 A(7,8,9) 117.312 -DE/DX = 0.0 ! ! A23 A(7,8,13) 123.1148 -DE/DX = 0.0 ! ! A24 A(9,8,13) 119.5611 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9857 -DE/DX = 0.0 ! ! A26 A(8,9,20) 119.344 -DE/DX = 0.0 ! ! A27 A(10,9,20) 120.6151 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.7123 -DE/DX = 0.0 ! ! A29 A(9,10,21) 120.2248 -DE/DX = 0.0 ! ! A30 A(11,10,21) 120.0516 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.8976 -DE/DX = 0.0 ! ! A32 A(10,11,22) 119.5633 -DE/DX = 0.0 ! ! A33 A(12,11,22) 119.5142 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.1948 -DE/DX = 0.0 ! ! A35 A(11,12,23) 119.7973 -DE/DX = 0.0 ! ! A36 A(13,12,23) 119.9945 -DE/DX = 0.0 ! ! A37 A(8,13,12) 119.5002 -DE/DX = 0.0 ! ! A38 A(8,13,24) 119.8503 -DE/DX = 0.0 ! ! A39 A(12,13,24) 120.4395 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.177 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 178.6079 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -178.3532 -DE/DX = 0.0 ! ! D4 D(15,1,2,16) 0.4316 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9178 -DE/DX = 0.0 ! ! D6 D(2,1,6,19) -176.7536 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) -179.905 -DE/DX = 0.0 ! ! D8 D(15,1,6,19) 1.4236 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.0783 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 179.6407 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 178.139 -DE/DX = 0.0 ! ! D12 D(16,2,3,17) 0.858 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.6103 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -176.6114 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.0741 -DE/DX = 0.0 ! ! D16 D(17,3,4,7) 0.7042 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -2.873 -DE/DX = 0.0 ! ! D18 D(3,4,5,18) 171.886 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) 178.423 -DE/DX = 0.0 ! ! D20 D(7,4,5,18) -6.8181 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 160.818 -DE/DX = 0.0 ! ! D22 D(3,4,7,14) -19.1817 -DE/DX = 0.0 ! ! D23 D(5,4,7,8) -20.4508 -DE/DX = 0.0 ! ! D24 D(5,4,7,14) 159.5495 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.3466 -DE/DX = 0.0 ! ! D26 D(4,5,6,19) 178.3221 -DE/DX = 0.0 ! ! D27 D(18,5,6,1) -175.0741 -DE/DX = 0.0 ! ! D28 D(18,5,6,19) 3.5946 -DE/DX = 0.0 ! ! D29 D(4,7,8,9) 160.8183 -DE/DX = 0.0 ! ! D30 D(4,7,8,13) -20.4505 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) -19.182 -DE/DX = 0.0 ! ! D32 D(14,7,8,13) 159.5492 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -176.6113 -DE/DX = 0.0 ! ! D34 D(7,8,9,20) 0.7043 -DE/DX = 0.0 ! ! D35 D(13,8,9,10) 4.6104 -DE/DX = 0.0 ! ! D36 D(13,8,9,20) -178.074 -DE/DX = 0.0 ! ! D37 D(7,8,13,12) 178.4229 -DE/DX = 0.0 ! ! D38 D(7,8,13,24) -6.818 -DE/DX = 0.0 ! ! D39 D(9,8,13,12) -2.8731 -DE/DX = 0.0 ! ! D40 D(9,8,13,24) 171.8859 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) -3.0783 -DE/DX = 0.0 ! ! D42 D(8,9,10,21) 178.1389 -DE/DX = 0.0 ! ! D43 D(20,9,10,11) 179.6407 -DE/DX = 0.0 ! ! D44 D(20,9,10,21) 0.8579 -DE/DX = 0.0 ! ! D45 D(9,10,11,12) -0.177 -DE/DX = 0.0 ! ! D46 D(9,10,11,22) -178.3532 -DE/DX = 0.0 ! ! D47 D(21,10,11,12) 178.6079 -DE/DX = 0.0 ! ! D48 D(21,10,11,22) 0.4317 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) 1.9178 -DE/DX = 0.0 ! ! D50 D(10,11,12,23) -176.7536 -DE/DX = 0.0 ! ! D51 D(22,11,12,13) -179.9051 -DE/DX = 0.0 ! ! D52 D(22,11,12,23) 1.4235 -DE/DX = 0.0 ! ! D53 D(11,12,13,8) -0.3466 -DE/DX = 0.0 ! ! D54 D(11,12,13,24) -175.0742 -DE/DX = 0.0 ! ! D55 D(23,12,13,8) 178.3222 -DE/DX = 0.0 ! ! D56 D(23,12,13,24) 3.5946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102540 -0.014394 -0.051662 2 6 0 0.030758 -0.172726 1.336430 3 6 0 1.186686 -0.120153 2.092711 4 6 0 2.446731 0.028352 1.454077 5 6 0 2.501290 0.220626 0.047506 6 6 0 1.330968 0.200864 -0.688212 7 6 0 3.593923 0.001829 2.272791 8 6 0 4.932814 -0.240989 1.904751 9 6 0 5.944270 0.187994 2.805058 10 6 0 7.276824 0.041281 2.467906 11 6 0 7.623113 -0.588757 1.267840 12 6 0 6.637371 -1.077833 0.401997 13 6 0 5.299227 -0.908242 0.705208 14 1 0 3.423107 0.194554 3.330250 15 1 0 -0.806250 -0.029215 -0.638237 16 1 0 -0.926843 -0.315708 1.815883 17 1 0 1.147406 -0.235043 3.168451 18 1 0 3.441106 0.464555 -0.425718 19 1 0 1.360273 0.373207 -1.754611 20 1 0 5.659925 0.668025 3.732784 21 1 0 8.048975 0.393502 3.136517 22 1 0 8.666848 -0.726196 1.019009 23 1 0 6.925157 -1.607947 -0.494621 24 1 0 4.536475 -1.351948 0.082288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398936 0.000000 3 C 2.405181 1.382352 0.000000 4 C 2.786451 2.427180 1.420430 0.000000 5 C 2.412275 2.814176 2.455032 1.420700 0.000000 6 C 1.400202 2.435014 2.803107 2.421589 1.382507 7 C 4.194413 3.688277 2.417043 1.409625 2.488697 8 C 5.216363 4.935363 3.752786 2.540917 3.094310 9 C 6.505968 6.103819 4.820476 3.752787 4.411266 10 C 7.604056 7.336996 6.103819 4.935363 5.356885 11 C 7.657023 7.604055 6.505966 5.216363 5.327043 12 C 6.636318 6.733478 5.786677 4.460042 4.349577 13 C 5.327042 5.356883 4.411263 3.094308 3.087939 14 H 4.744171 3.951993 2.575290 2.121546 3.409815 15 H 1.081753 2.149532 3.382033 3.868201 3.387106 16 H 2.153635 1.080425 2.140533 3.410320 3.894472 17 H 3.392574 2.146412 1.082570 2.167188 3.432337 18 H 3.393425 3.891243 3.430274 2.170872 1.080137 19 H 2.152245 3.408839 3.882708 3.405142 2.138417 20 H 6.758125 6.175508 4.829174 3.990777 4.874260 21 H 8.571855 8.237277 6.960199 5.860808 6.352061 22 H 8.660276 8.659628 7.581092 6.280803 6.313034 23 H 7.020237 7.276356 6.468220 5.150844 4.817487 24 H 4.633225 4.823372 4.096364 2.855531 2.572192 6 7 8 9 10 6 C 0.000000 7 C 3.732040 0.000000 8 C 4.460044 1.409625 0.000000 9 C 5.786679 2.417043 1.420430 0.000000 10 C 6.733480 3.688277 2.427180 1.382352 0.000000 11 C 6.636320 4.194413 2.786451 2.405181 1.398936 12 C 5.566106 3.732039 2.421589 2.803107 2.435014 13 C 4.349577 2.488696 1.420700 2.455032 2.814176 14 H 4.530467 1.088366 2.121547 2.575293 3.951995 15 H 2.150147 5.276037 6.280803 7.581093 8.659629 16 H 3.411019 4.554878 5.860807 6.960199 8.237276 17 H 3.885558 2.616058 3.990775 4.829174 6.175507 18 H 2.142690 2.742157 2.855534 4.096368 4.823376 19 H 1.080632 4.620290 5.150846 6.468223 7.276359 20 H 6.205104 2.616058 2.167187 1.082570 2.146413 21 H 7.732870 4.554879 3.410320 2.140533 1.080425 22 H 7.588754 5.276037 3.868201 3.382033 2.149533 23 H 5.882536 4.620290 3.405142 3.882708 3.408839 24 H 3.644197 2.742156 2.170872 3.430274 3.891243 11 12 13 14 15 11 C 0.000000 12 C 1.400203 0.000000 13 C 2.412276 1.382507 0.000000 14 H 4.744172 4.530467 3.409814 0.000000 15 H 8.660276 7.588753 6.313033 5.804001 0.000000 16 H 8.571853 7.732867 6.352058 4.634192 2.473728 17 H 6.758123 6.205101 4.874257 2.321540 4.283691 18 H 4.633228 3.644199 2.572194 3.765704 4.281238 19 H 7.020239 5.882537 4.817487 5.490265 2.470233 20 H 3.392574 3.885558 3.432337 2.321543 7.836031 21 H 2.153635 3.411019 3.894472 4.634195 9.635479 22 H 1.081753 2.150147 3.387106 5.804002 9.642191 23 H 2.152245 1.080632 2.138417 5.490265 7.892254 24 H 3.393425 2.142689 1.080137 3.765702 5.550990 16 17 18 19 20 16 H 0.000000 17 H 2.477590 0.000000 18 H 4.971173 4.320712 0.000000 19 H 4.295804 4.965059 2.470661 0.000000 20 H 6.930205 4.636468 4.717807 6.977494 0.000000 21 H 9.100129 6.930205 5.824691 8.286270 2.477591 22 H 9.635477 7.836029 5.550992 7.892256 4.283692 23 H 8.286267 6.977491 4.054458 6.039908 4.965059 24 H 5.824688 4.717803 2.181190 4.054456 4.320712 21 22 23 24 21 H 0.000000 22 H 2.473728 0.000000 23 H 4.295803 2.470232 0.000000 24 H 4.971173 4.281238 2.470661 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.828290 -0.635467 -0.041191 2 6 0 -3.651896 0.696435 0.348610 3 6 0 -2.389735 1.259131 0.313709 4 6 0 -1.269317 0.467171 -0.053831 5 6 0 -1.467985 -0.873972 -0.478396 6 6 0 -2.742907 -1.408619 -0.471011 7 6 0 0.000000 1.077891 -0.000003 8 6 0 1.269318 0.467171 0.053828 9 6 0 2.389736 1.259131 -0.313708 10 6 0 3.651897 0.696434 -0.348607 11 6 0 3.828290 -0.635468 0.041193 12 6 0 2.742905 -1.408620 0.471011 13 6 0 1.467984 -0.873972 0.478395 14 1 0 0.000000 2.166258 0.000000 15 1 0 -4.820942 -1.065378 -0.038476 16 1 0 -4.502447 1.287245 0.656545 17 1 0 -2.237462 2.290142 0.606604 18 1 0 -0.640365 -1.438063 -0.882799 19 1 0 -2.907097 -2.418815 -0.817872 20 1 0 2.237464 2.290142 -0.606602 21 1 0 4.502449 1.287244 -0.656541 22 1 0 4.820941 -1.065380 0.038480 23 1 0 2.907095 -2.418815 0.817872 24 1 0 0.640363 -1.438062 0.882796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5001755 0.4155316 0.3670432 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.46640 -11.40004 -11.40004 -11.39856 -11.39856 Alpha occ. eigenvalues -- -11.39601 -11.39599 -11.39492 -11.39492 -11.37060 Alpha occ. eigenvalues -- -11.37060 -11.36940 -11.36940 -1.33525 -1.30707 Alpha occ. eigenvalues -- -1.24079 -1.17774 -1.17770 -1.16851 -1.08257 Alpha occ. eigenvalues -- -0.99563 -0.99540 -0.97191 -0.93203 -0.86472 Alpha occ. eigenvalues -- -0.85076 -0.82669 -0.80702 -0.77599 -0.77152 Alpha occ. eigenvalues -- -0.74959 -0.74311 -0.73899 -0.72931 -0.67460 Alpha occ. eigenvalues -- -0.67305 -0.65702 -0.65007 -0.64247 -0.64116 Alpha occ. eigenvalues -- -0.54414 -0.49205 -0.48874 -0.46983 Alpha virt. eigenvalues -- -0.15687 -0.02219 -0.00425 -0.00143 0.06643 Alpha virt. eigenvalues -- 0.09194 0.10838 0.11185 0.15688 0.16323 Alpha virt. eigenvalues -- 0.17359 0.18227 0.19505 0.20586 0.21008 Alpha virt. eigenvalues -- 0.21169 0.22235 0.25316 0.28808 0.30315 Alpha virt. eigenvalues -- 0.32794 0.34371 0.34429 0.35977 0.36908 Alpha virt. eigenvalues -- 0.36998 0.45531 0.45694 0.53978 0.56835 Alpha virt. eigenvalues -- 0.60372 0.60637 0.62960 0.63557 0.66913 Alpha virt. eigenvalues -- 0.67195 0.68641 0.68791 0.69734 0.70250 Alpha virt. eigenvalues -- 0.71442 0.71450 0.73173 0.73923 0.74204 Alpha virt. eigenvalues -- 0.74363 0.74718 0.75360 0.76676 0.77840 Alpha virt. eigenvalues -- 0.78726 0.82761 0.83236 0.84334 0.87381 Alpha virt. eigenvalues -- 0.90395 0.93589 0.94186 0.94525 0.95972 Alpha virt. eigenvalues -- 0.96026 0.97389 0.98713 0.99102 1.00144 Alpha virt. eigenvalues -- 1.00438 1.02890 1.05214 1.06306 1.09153 Alpha virt. eigenvalues -- 1.11700 1.11836 1.14894 1.15617 1.17830 Alpha virt. eigenvalues -- 1.18000 1.21266 1.21466 1.24297 1.27534 Alpha virt. eigenvalues -- 1.27810 1.28958 1.29675 1.33844 1.35510 Alpha virt. eigenvalues -- 1.37396 1.37563 1.39022 1.39502 1.45390 Alpha virt. eigenvalues -- 1.45670 1.47298 1.50911 1.51648 1.52765 Alpha virt. eigenvalues -- 1.53295 1.53499 1.54065 1.55910 1.57691 Alpha virt. eigenvalues -- 1.64888 1.65248 1.67785 1.69425 1.78986 Alpha virt. eigenvalues -- 1.89809 1.92399 1.93128 1.95116 1.97745 Alpha virt. eigenvalues -- 1.98591 1.99579 2.02493 2.05862 2.07525 Alpha virt. eigenvalues -- 2.09351 2.09394 2.10465 2.11274 2.11382 Alpha virt. eigenvalues -- 2.14513 2.15054 2.15365 2.15879 2.17121 Alpha virt. eigenvalues -- 2.18726 2.21033 2.23677 2.25754 2.26026 Alpha virt. eigenvalues -- 2.26105 2.29202 2.39592 2.42314 2.44036 Alpha virt. eigenvalues -- 2.45403 2.47353 2.47743 2.51798 2.54298 Alpha virt. eigenvalues -- 2.54978 2.55139 2.55466 2.56894 2.57612 Alpha virt. eigenvalues -- 2.58308 2.61322 2.63694 2.64020 2.65511 Alpha virt. eigenvalues -- 2.65524 2.69148 2.70788 2.72023 2.72408 Alpha virt. eigenvalues -- 2.72839 2.73091 2.74927 2.77002 2.78538 Alpha virt. eigenvalues -- 2.78752 2.82111 2.82629 2.83700 2.88899 Alpha virt. eigenvalues -- 2.90817 2.92565 2.93216 2.94807 2.99608 Alpha virt. eigenvalues -- 3.04207 3.04235 3.10209 3.11521 3.25541 Alpha virt. eigenvalues -- 3.26526 3.27570 3.28444 3.44643 3.44893 Alpha virt. eigenvalues -- 3.46106 3.46498 3.46880 3.47115 3.50764 Alpha virt. eigenvalues -- 3.57367 3.62031 3.65533 3.72655 3.74078 Alpha virt. eigenvalues -- 3.78083 4.14225 4.14340 4.20442 4.22804 Alpha virt. eigenvalues -- 4.24116 4.26399 4.28381 4.28384 4.35407 Alpha virt. eigenvalues -- 4.53928 4.58263 4.58502 4.66916 4.97365 Alpha virt. eigenvalues -- 5.06584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785014 0.526694 -0.051742 -0.016641 -0.051213 0.521745 2 C 0.526694 4.832634 0.558117 -0.055365 -0.020182 -0.050263 3 C -0.051742 0.558117 4.790956 0.490496 -0.038889 -0.020770 4 C -0.016641 -0.055365 0.490496 4.933521 0.493633 -0.055710 5 C -0.051213 -0.020182 -0.038889 0.493633 4.809239 0.556657 6 C 0.521745 -0.050263 -0.020770 -0.055710 0.556657 4.840363 7 C -0.000110 0.002207 -0.037653 0.471610 -0.036143 0.002399 8 C 0.000007 -0.000060 0.001721 -0.055932 -0.003396 0.000159 9 C 0.000000 0.000001 -0.000085 0.001721 0.000043 0.000001 10 C 0.000000 0.000000 0.000001 -0.000060 0.000003 0.000000 11 C 0.000000 0.000000 0.000000 0.000007 -0.000007 0.000000 12 C 0.000000 0.000000 0.000001 0.000159 -0.000048 -0.000003 13 C -0.000007 0.000003 0.000043 -0.003396 -0.005229 -0.000048 14 H 0.000006 0.000116 -0.001766 -0.033374 0.002115 -0.000059 15 H 0.399143 -0.025777 0.002256 0.000098 0.002285 -0.026177 16 H -0.025272 0.401918 -0.025348 0.002023 0.000066 0.002005 17 H 0.002210 -0.018938 0.400200 -0.037537 0.001783 0.000004 18 H 0.002080 -0.000009 0.001801 -0.034595 0.398747 -0.018745 19 H -0.025330 0.001991 0.000115 0.002001 -0.025939 0.402093 20 H 0.000000 0.000000 -0.000006 0.000088 0.000003 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 24 H -0.000018 -0.000013 -0.000122 0.001505 0.001760 0.000442 7 8 9 10 11 12 1 C -0.000110 0.000007 0.000000 0.000000 0.000000 0.000000 2 C 0.002207 -0.000060 0.000001 0.000000 0.000000 0.000000 3 C -0.037653 0.001721 -0.000085 0.000001 0.000000 0.000001 4 C 0.471610 -0.055932 0.001721 -0.000060 0.000007 0.000159 5 C -0.036143 -0.003396 0.000043 0.000003 -0.000007 -0.000048 6 C 0.002399 0.000159 0.000001 0.000000 0.000000 -0.000003 7 C 4.736405 0.471610 -0.037653 0.002207 -0.000110 0.002399 8 C 0.471610 4.933521 0.490496 -0.055365 -0.016641 -0.055710 9 C -0.037653 0.490496 4.790956 0.558117 -0.051742 -0.020770 10 C 0.002207 -0.055365 0.558117 4.832634 0.526695 -0.050263 11 C -0.000110 -0.016641 -0.051742 0.526695 4.785014 0.521745 12 C 0.002399 -0.055710 -0.020770 -0.050263 0.521745 4.840363 13 C -0.036143 0.493633 -0.038888 -0.020182 -0.051213 0.556657 14 H 0.396898 -0.033374 -0.001766 0.000116 0.000006 -0.000059 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000073 0.000001 0.000000 0.000000 0.000000 0.000000 17 H -0.000777 0.000088 -0.000006 0.000000 0.000000 0.000000 18 H -0.001109 0.001505 -0.000122 -0.000013 -0.000018 0.000442 19 H -0.000080 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000777 -0.037537 0.400200 -0.018938 0.002210 0.000004 21 H -0.000073 0.002023 -0.025348 0.401918 -0.025272 0.002005 22 H 0.000001 0.000098 0.002256 -0.025777 0.399143 -0.026177 23 H -0.000080 0.002001 0.000115 0.001991 -0.025330 0.402093 24 H -0.001109 -0.034595 0.001801 -0.000009 0.002080 -0.018745 13 14 15 16 17 18 1 C -0.000007 0.000006 0.399143 -0.025272 0.002210 0.002080 2 C 0.000003 0.000116 -0.025777 0.401918 -0.018938 -0.000009 3 C 0.000043 -0.001766 0.002256 -0.025348 0.400200 0.001801 4 C -0.003396 -0.033374 0.000098 0.002023 -0.037537 -0.034595 5 C -0.005229 0.002115 0.002285 0.000066 0.001783 0.398747 6 C -0.000048 -0.000059 -0.026177 0.002005 0.000004 -0.018745 7 C -0.036143 0.396898 0.000001 -0.000073 -0.000777 -0.001109 8 C 0.493633 -0.033374 0.000000 0.000001 0.000088 0.001505 9 C -0.038888 -0.001766 0.000000 0.000000 -0.000006 -0.000122 10 C -0.020182 0.000116 0.000000 0.000000 0.000000 -0.000013 11 C -0.051213 0.000006 0.000000 0.000000 0.000000 -0.000018 12 C 0.556657 -0.000059 0.000000 0.000000 0.000000 0.000442 13 C 4.809239 0.002115 0.000000 0.000000 0.000003 0.001760 14 H 0.002115 0.446286 0.000000 -0.000007 0.002449 0.000011 15 H 0.000000 0.000000 0.444748 -0.001983 -0.000075 -0.000074 16 H 0.000000 -0.000007 -0.001983 0.452320 -0.002093 0.000007 17 H 0.000003 0.002449 -0.000075 -0.002093 0.458323 -0.000071 18 H 0.001760 0.000011 -0.000074 0.000007 -0.000071 0.456091 19 H -0.000002 0.000001 -0.002015 -0.000074 0.000007 -0.002045 20 H 0.001783 0.002449 0.000000 0.000000 -0.000001 -0.000001 21 H 0.000066 -0.000007 0.000000 0.000000 0.000000 0.000000 22 H 0.002285 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.025938 0.000001 0.000000 0.000000 0.000000 0.000010 24 H 0.398746 0.000011 0.000000 0.000000 -0.000001 -0.003802 19 20 21 22 23 24 1 C -0.025330 0.000000 0.000000 0.000000 0.000000 -0.000018 2 C 0.001991 0.000000 0.000000 0.000000 0.000000 -0.000013 3 C 0.000115 -0.000006 0.000000 0.000000 0.000000 -0.000122 4 C 0.002001 0.000088 0.000001 0.000000 0.000000 0.001505 5 C -0.025939 0.000003 0.000000 0.000000 -0.000002 0.001760 6 C 0.402093 0.000000 0.000000 0.000000 0.000000 0.000442 7 C -0.000080 -0.000777 -0.000073 0.000001 -0.000080 -0.001109 8 C 0.000000 -0.037537 0.002023 0.000098 0.002001 -0.034595 9 C 0.000000 0.400200 -0.025348 0.002256 0.000115 0.001801 10 C 0.000000 -0.018938 0.401918 -0.025777 0.001991 -0.000009 11 C 0.000000 0.002210 -0.025272 0.399143 -0.025330 0.002080 12 C 0.000000 0.000004 0.002005 -0.026177 0.402093 -0.018745 13 C -0.000002 0.001783 0.000066 0.002285 -0.025938 0.398746 14 H 0.000001 0.002449 -0.000007 0.000000 0.000001 0.000011 15 H -0.002015 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000074 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 -0.000001 0.000000 0.000000 0.000000 -0.000001 18 H -0.002045 -0.000001 0.000000 0.000000 0.000010 -0.003802 19 H 0.455328 0.000000 0.000000 0.000000 0.000000 0.000010 20 H 0.000000 0.458323 -0.002093 -0.000075 0.000007 -0.000071 21 H 0.000000 -0.002093 0.452320 -0.001983 -0.000074 0.000007 22 H 0.000000 -0.000075 -0.001983 0.444748 -0.002015 -0.000074 23 H 0.000000 0.000007 -0.000074 -0.002015 0.455328 -0.002045 24 H 0.000010 -0.000071 0.000007 -0.000074 -0.002045 0.456091 Mulliken atomic charges: 1 1 C -0.066566 2 C -0.153074 3 C -0.069325 4 C -0.104253 5 C -0.085286 6 C -0.154093 7 C 0.066153 8 C -0.104254 9 C -0.069325 10 C -0.153074 11 C -0.066566 12 C -0.154093 13 C -0.085286 14 H 0.217835 15 H 0.207570 16 H 0.196510 17 H 0.194432 18 H 0.198151 19 H 0.193940 20 H 0.194432 21 H 0.196510 22 H 0.207570 23 H 0.193940 24 H 0.198151 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141004 2 C 0.043436 3 C 0.125106 4 C -0.104253 5 C 0.112866 6 C 0.039846 7 C 0.283988 8 C -0.104254 9 C 0.125107 10 C 0.043436 11 C 0.141004 12 C 0.039846 13 C 0.112866 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 2886.4498 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.7371 Z= 0.0000 Tot= 0.7371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4020 YY= -55.2894 ZZ= -76.7440 XY= 0.0000 XZ= -2.0551 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.0764 YY= -3.8109 ZZ= -25.2655 XY= 0.0000 XZ= -2.0551 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.2180 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.2125 XXZ= 0.0001 XZZ= 0.0000 YZZ= -1.2818 YYZ= 0.0000 XYZ= -17.4109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2182.4036 YYYY= -486.7852 ZZZZ= -143.2111 XXXY= 0.0000 XXXZ= -61.4223 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.7966 ZZZY= 0.0000 XXYY= -507.6716 XXZZ= -595.6493 YYZZ= -114.5632 XXYZ= 0.0000 YYXZ= 1.1524 ZZXY= 0.0000 N-N= 6.753355426633D+02 E-N=-2.492214978894D+03 KE= 4.941808139102D+02 B after Tr= 7.112198 -0.358347 2.309942 Rot= 0.762373 -0.640705 0.085578 -0.031013 Ang= 80.65 deg. Final structure in terms of initial Z-matrix: C C,1,r2 C,2,r3,1,a3 C,3,r4,2,a4,1,d4,0 C,4,r5,3,a5,2,d5,0 C,5,r6,4,a6,3,d6,0 C,4,r7,3,a7,2,d7,0 C,7,r8,4,a8,3,d8,0 C,8,r9,7,a9,4,d9,0 C,9,r10,8,a10,7,d10,0 C,10,r11,9,a11,8,d11,0 C,11,r12,10,a12,9,d12,0 C,12,r13,11,a13,10,d13,0 H,7,r14,4,a14,3,d14,0 H,1,r15,2,a15,3,d15,0 H,2,r16,1,a16,3,d16,0 H,3,r17,2,a17,1,d17,0 H,5,r18,4,a18,3,d18,0 H,6,r19,5,a19,4,d19,0 H,9,r20,8,a20,7,d20,0 H,10,r21,9,a21,8,d21,0 H,11,r22,10,a22,9,d22,0 H,12,r23,11,a23,10,d23,0 H,13,r24,12,a24,11,d24,0 Variables: r2=1.3989362 r3=1.38235174 a3=119.71228271 r4=1.42043005 a4=119.98570293 d4=-3.07826187 r5=1.42070009 a5=119.56108203 d5=4.61030223 r6=1.38250747 a6=119.50018896 d6=-2.87302553 r7=1.40962545 a7=117.31200182 d7=-176.61135991 r8=1.40962544 a8=128.65199401 d8=160.8179619 r9=1.42042985 a9=117.31203677 d9=160.8182608 r10=1.38235181 a10=119.985681 d10=-176.61131681 r11=1.39893588 a11=119.71229897 d11=-3.07831864 r12=1.40020298 a12=120.89763486 d12=-0.17696583 r13=1.38250727 a13=120.19478929 d13=1.91780911 r14=1.08836629 a14=115.67397797 d14=-19.18173817 r15=1.08175275 a15=119.56321918 d15=-178.3532478 r16=1.08042482 a16=120.05166644 d16=178.784896 r17=1.08257008 a17=120.61507895 d17=179.64073202 r18=1.08013682 a18=119.85028375 d18=171.88596033 r19=1.08063218 a19=119.99447195 d19=178.32213951 r20=1.08257004 a20=119.34402028 d20=0.70427215 r21=1.08042487 a21=120.22484661 d21=178.13891273 r22=1.08175271 a22=119.56326575 d22=-178.3532147 r23=1.08063218 a23=119.79734585 d23=-176.75359299 r24=1.08013683 a24=120.43954616 d24=-175.07416277 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C13H11(1+)\LMC\26-Apr-2014\0\\#rhf 4-31g** MP2 opt\\difenilmetonio\\1,1\C,0.1025399023,-0.0143941038,-0.0 516622844\C,0.0307575521,-0.1727263499,1.3364301824\C,1.1866862667,-0. 1201532885,2.0927113467\C,2.4467314373,0.0283520503,1.4540769688\C,2.5 012903373,0.2206255491,0.0475056175\C,1.3309676006,0.2008638641,-0.688 2124419\C,3.59392261,0.0018292962,2.2727911219\C,4.9328139007,-0.24098 85136,1.9047510477\C,5.9442697206,0.1879939935,2.8050577071\C,7.276823 7508,0.0412807507,2.4679056604\C,7.6231134653,-0.5887573498,1.26784023 82\C,6.6373706584,-1.0778329303,0.4019969558\C,5.2992270821,-0.9082419 512,0.7052081424\H,3.4231068512,0.1945542627,3.330250456\H,-0.80624989 58,-0.029214993,-0.638237481\H,-0.9268429792,-0.3157076197,1.815883381 1\H,1.1474055433,-0.2350427311,3.1684508187\H,3.4411056017,0.464555391 6,-0.4257184837\H,1.3602726685,0.3732069216,-1.7546105838\H,5.65992477 36,0.6680254002,3.7327837937\H,8.0489747212,0.3935015741,3.1365171119\ H,8.6668484237,-0.7261961494,1.0190092813\H,6.9251574971,-1.6079465165 ,-0.4946212571\H,4.5364746061,-1.3519481335,0.0822883636\\Version=EM64 L-G09RevA.01\State=1-A\HF=-497.9824189\MP2=-499.6743828\RMSD=5.634e-09 \RMSF=1.326e-05\Dipole=-0.0224408,0.0253188,0.1389232\PG=C01 [X(C13H11 )]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 3 hours 48 minutes 57.6 seconds. File lengths (MBytes): RWF= 5368 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 26 21:50:13 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-4998.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 6323. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 26-Apr-2014 ****************************************** %chk=005-difenilmetonio Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sat Apr 26 21:50:13 2014, MaxMem= 0 cpu: 0.2 (Enter /usr/local/g09/l101.exe) -------------- difenilmetonio -------------- Redundant internal coordinates taken from checkpoint file: 005-difenilmetonio.chk Charge = 1 Multiplicity = 1 C,0,0.1025399023,-0.0143941038,-0.0516622844 C,0,0.0307575521,-0.1727263499,1.3364301824 C,0,1.1866862667,-0.1201532885,2.0927113467 C,0,2.4467314373,0.0283520503,1.4540769688 C,0,2.5012903373,0.2206255491,0.0475056175 C,0,1.3309676006,0.2008638641,-0.6882124419 C,0,3.59392261,0.0018292962,2.2727911219 C,0,4.9328139007,-0.2409885136,1.9047510477 C,0,5.9442697206,0.1879939935,2.8050577071 C,0,7.2768237508,0.0412807507,2.4679056604 C,0,7.6231134653,-0.5887573498,1.2678402382 C,0,6.6373706584,-1.0778329303,0.4019969558 C,0,5.2992270821,-0.9082419512,0.7052081424 H,0,3.4231068512,0.1945542627,3.330250456 H,0,-0.8062498958,-0.029214993,-0.638237481 H,0,-0.9268429792,-0.3157076197,1.8158833811 H,0,1.1474055433,-0.2350427311,3.1684508187 H,0,3.4411056017,0.4645553916,-0.4257184837 H,0,1.3602726685,0.3732069216,-1.7546105838 H,0,5.6599247736,0.6680254002,3.7327837937 H,0,8.0489747212,0.3935015741,3.1365171119 H,0,8.6668484237,-0.7261961494,1.0190092813 H,0,6.9251574971,-1.6079465165,-0.4946212571 H,0,4.5364746061,-1.3519481335,0.0822883636 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 23 24 IAtWgt= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat Apr 26 21:50:13 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102540 -0.014394 -0.051662 2 6 0 0.030758 -0.172726 1.336430 3 6 0 1.186686 -0.120153 2.092711 4 6 0 2.446731 0.028352 1.454077 5 6 0 2.501290 0.220626 0.047506 6 6 0 1.330968 0.200864 -0.688212 7 6 0 3.593923 0.001829 2.272791 8 6 0 4.932814 -0.240989 1.904751 9 6 0 5.944270 0.187994 2.805058 10 6 0 7.276824 0.041281 2.467906 11 6 0 7.623113 -0.588757 1.267840 12 6 0 6.637371 -1.077833 0.401997 13 6 0 5.299227 -0.908242 0.705208 14 1 0 3.423107 0.194554 3.330250 15 1 0 -0.806250 -0.029215 -0.638237 16 1 0 -0.926843 -0.315708 1.815883 17 1 0 1.147406 -0.235043 3.168451 18 1 0 3.441106 0.464555 -0.425718 19 1 0 1.360273 0.373207 -1.754611 20 1 0 5.659925 0.668025 3.732784 21 1 0 8.048975 0.393502 3.136517 22 1 0 8.666848 -0.726196 1.019009 23 1 0 6.925157 -1.607947 -0.494621 24 1 0 4.536475 -1.351948 0.082288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398936 0.000000 3 C 2.405181 1.382352 0.000000 4 C 2.786451 2.427180 1.420430 0.000000 5 C 2.412275 2.814176 2.455032 1.420700 0.000000 6 C 1.400202 2.435014 2.803107 2.421589 1.382507 7 C 4.194413 3.688277 2.417043 1.409625 2.488697 8 C 5.216363 4.935363 3.752786 2.540917 3.094310 9 C 6.505968 6.103819 4.820476 3.752787 4.411266 10 C 7.604056 7.336996 6.103819 4.935363 5.356885 11 C 7.657023 7.604055 6.505966 5.216363 5.327043 12 C 6.636318 6.733478 5.786677 4.460042 4.349577 13 C 5.327042 5.356883 4.411263 3.094308 3.087939 14 H 4.744171 3.951993 2.575290 2.121546 3.409815 15 H 1.081753 2.149532 3.382033 3.868201 3.387106 16 H 2.153635 1.080425 2.140533 3.410320 3.894472 17 H 3.392574 2.146412 1.082570 2.167188 3.432337 18 H 3.393425 3.891243 3.430274 2.170872 1.080137 19 H 2.152245 3.408839 3.882708 3.405142 2.138417 20 H 6.758125 6.175508 4.829174 3.990777 4.874260 21 H 8.571855 8.237277 6.960199 5.860808 6.352061 22 H 8.660276 8.659628 7.581092 6.280803 6.313034 23 H 7.020237 7.276356 6.468220 5.150844 4.817487 24 H 4.633225 4.823372 4.096364 2.855531 2.572192 6 7 8 9 10 6 C 0.000000 7 C 3.732040 0.000000 8 C 4.460044 1.409625 0.000000 9 C 5.786679 2.417043 1.420430 0.000000 10 C 6.733480 3.688277 2.427180 1.382352 0.000000 11 C 6.636320 4.194413 2.786451 2.405181 1.398936 12 C 5.566106 3.732039 2.421589 2.803107 2.435014 13 C 4.349577 2.488696 1.420700 2.455032 2.814176 14 H 4.530467 1.088366 2.121547 2.575293 3.951995 15 H 2.150147 5.276037 6.280803 7.581093 8.659629 16 H 3.411019 4.554878 5.860807 6.960199 8.237276 17 H 3.885558 2.616058 3.990775 4.829174 6.175507 18 H 2.142690 2.742157 2.855534 4.096368 4.823376 19 H 1.080632 4.620290 5.150846 6.468223 7.276359 20 H 6.205104 2.616058 2.167187 1.082570 2.146413 21 H 7.732870 4.554879 3.410320 2.140533 1.080425 22 H 7.588754 5.276037 3.868201 3.382033 2.149533 23 H 5.882536 4.620290 3.405142 3.882708 3.408839 24 H 3.644197 2.742156 2.170872 3.430274 3.891243 11 12 13 14 15 11 C 0.000000 12 C 1.400203 0.000000 13 C 2.412276 1.382507 0.000000 14 H 4.744172 4.530467 3.409814 0.000000 15 H 8.660276 7.588753 6.313033 5.804001 0.000000 16 H 8.571853 7.732867 6.352058 4.634192 2.473728 17 H 6.758123 6.205101 4.874257 2.321540 4.283691 18 H 4.633228 3.644199 2.572194 3.765704 4.281238 19 H 7.020239 5.882537 4.817487 5.490265 2.470233 20 H 3.392574 3.885558 3.432337 2.321543 7.836031 21 H 2.153635 3.411019 3.894472 4.634195 9.635479 22 H 1.081753 2.150147 3.387106 5.804002 9.642191 23 H 2.152245 1.080632 2.138417 5.490265 7.892254 24 H 3.393425 2.142689 1.080137 3.765702 5.550990 16 17 18 19 20 16 H 0.000000 17 H 2.477590 0.000000 18 H 4.971173 4.320712 0.000000 19 H 4.295804 4.965059 2.470661 0.000000 20 H 6.930205 4.636468 4.717807 6.977494 0.000000 21 H 9.100129 6.930205 5.824691 8.286270 2.477591 22 H 9.635477 7.836029 5.550992 7.892256 4.283692 23 H 8.286267 6.977491 4.054458 6.039908 4.965059 24 H 5.824688 4.717803 2.181190 4.054456 4.320712 21 22 23 24 21 H 0.000000 22 H 2.473728 0.000000 23 H 4.295803 2.470232 0.000000 24 H 4.971173 4.281238 2.470661 0.000000 Stoichiometry C13H11(1+) Framework group C1[X(C13H11)] Deg. of freedom 66 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 -3.828290 -0.635467 -0.041191 2 6 0 -3.651896 0.696435 0.348610 3 6 0 -2.389735 1.259131 0.313709 4 6 0 -1.269317 0.467171 -0.053831 5 6 0 -1.467985 -0.873972 -0.478396 6 6 0 -2.742907 -1.408619 -0.471011 7 6 0 0.000000 1.077891 -0.000003 8 6 0 1.269318 0.467171 0.053828 9 6 0 2.389736 1.259131 -0.313708 10 6 0 3.651897 0.696434 -0.348607 11 6 0 3.828290 -0.635468 0.041193 12 6 0 2.742905 -1.408620 0.471011 13 6 0 1.467984 -0.873972 0.478395 14 1 0 0.000000 2.166258 0.000000 15 1 0 -4.820942 -1.065378 -0.038476 16 1 0 -4.502447 1.287245 0.656545 17 1 0 -2.237462 2.290142 0.606604 18 1 0 -0.640365 -1.438063 -0.882799 19 1 0 -2.907097 -2.418815 -0.817872 20 1 0 2.237464 2.290142 -0.606602 21 1 0 4.502449 1.287244 -0.656541 22 1 0 4.820941 -1.065380 0.038480 23 1 0 2.907095 -2.418815 0.817872 24 1 0 0.640363 -1.438062 0.882796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5001755 0.4155316 0.3670432 Leave Link 202 at Sat Apr 26 21:50:14 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 250 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 250 basis functions, 441 primitive gaussians, 250 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.3355426633 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 26 21:50:14 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1515 NPtTot= 192548 NUsed= 203478 NTot= 203510 NSgBfM= 249 249 249 249 249 NAtAll= 24 24. Leave Link 302 at Sat Apr 26 21:50:16 2014, MaxMem= 67108864 cpu: 1.8 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Sat Apr 26 21:50:16 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 26 21:50:16 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 005-difenilmetonio.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. Leave Link 401 at Sat Apr 26 21:50:17 2014, MaxMem= 67108864 cpu: 1.1 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 203249 words used for storage of precomputed grid. IEnd= 412278 IEndB= 412278 NGot= 67108864 MDV= 66775977 LenX= 66775977 LenY= 66713036 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -501.113487317293 DIIS: error= 1.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -501.113487317293 IErMin= 1 ErrMin= 1.99D-02 ErrMax= 1.99D-02 EMaxC= 1.00D-01 BMatC= 7.58D-02 BMatP= 7.58D-02 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.134 Goal= None Shift= 0.000 GapD= 0.134 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.40D-03 MaxDP=5.96D-02 OVMax= 7.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.49D-04 CP: 1.00D+00 E= -501.137099916968 Delta-E= -0.023612599675 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -501.137099916968 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 7.58D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.891D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.798D+00 0.180D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=2.19D-02 DE=-2.36D-02 OVMax= 3.84D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-04 CP: 1.00D+00 2.05D+00 E= -501.158402625635 Delta-E= -0.021302708667 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -501.158402625635 IErMin= 3 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.69D-02 Coeff-Com: -0.478D+00 0.946D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.456D+00 0.901D+00 0.554D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=3.45D-04 MaxDP=1.61D-02 DE=-2.13D-02 OVMax= 3.99D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 2.09D+00 4.34D-01 E= -501.161236786202 Delta-E= -0.002834160567 Rises=F Damp=F DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -501.161236786202 IErMin= 4 ErrMin= 2.94D-03 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 7.65D-04 BMatP= 3.17D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 Coeff-Com: -0.266D+00 0.520D+00 0.378D+00 0.368D+00 Coeff-En: 0.000D+00 0.000D+00 0.192D+00 0.808D+00 Coeff: -0.258D+00 0.505D+00 0.373D+00 0.381D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=4.09D-03 DE=-2.83D-03 OVMax= 1.53D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-05 CP: 1.00D+00 2.09D+00 5.62D-01 3.81D-01 E= -501.162148171189 Delta-E= -0.000911384988 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -501.162148171189 IErMin= 5 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 7.65D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.590D-01 0.114D+00 0.107D+00 0.161D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.588D-01 0.113D+00 0.107D+00 0.160D+00 0.678D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=6.64D-04 DE=-9.11D-04 OVMax= 1.80D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.01D-06 CP: 1.00D+00 2.10D+00 5.58D-01 4.42D-01 8.85D-01 E= -501.162159836912 Delta-E= -0.000011665723 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -501.162159836912 IErMin= 6 ErrMin= 8.84D-05 ErrMax= 8.84D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.141D-02 0.141D-01 0.359D-01 0.336D+00 0.615D+00 Coeff: 0.320D-03-0.141D-02 0.141D-01 0.359D-01 0.336D+00 0.615D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=7.31D-06 MaxDP=2.54D-04 DE=-1.17D-05 OVMax= 6.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-06 CP: 1.00D+00 2.10D+00 5.62D-01 4.38D-01 9.08D-01 CP: 5.98D-01 E= -501.162162105692 Delta-E= -0.000002268779 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -501.162162105692 IErMin= 7 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-02-0.120D-01-0.335D-02-0.121D-02 0.690D-01 0.291D+00 Coeff-Com: 0.651D+00 Coeff: 0.605D-02-0.120D-01-0.335D-02-0.121D-02 0.690D-01 0.291D+00 Coeff: 0.651D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=7.62D-05 DE=-2.27D-06 OVMax= 1.59D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.11D-07 CP: 1.00D+00 2.10D+00 5.63D-01 4.40D-01 9.28D-01 CP: 7.06D-01 7.62D-01 E= -501.162162304955 Delta-E= -0.000000199263 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -501.162162304955 IErMin= 8 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-02-0.781D-02-0.318D-02-0.384D-02 0.167D-01 0.139D+00 Coeff-Com: 0.384D+00 0.471D+00 Coeff: 0.395D-02-0.781D-02-0.318D-02-0.384D-02 0.167D-01 0.139D+00 Coeff: 0.384D+00 0.471D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=2.35D-05 DE=-1.99D-07 OVMax= 7.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 2.10D+00 5.63D-01 4.39D-01 9.30D-01 CP: 7.10D-01 8.11D-01 6.22D-01 E= -501.162162331271 Delta-E= -0.000000026316 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -501.162162331271 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 2.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-03-0.715D-03-0.420D-03-0.145D-02-0.773D-02 0.199D-02 Coeff-Com: 0.192D-01 0.113D+00 0.875D+00 Coeff: 0.373D-03-0.715D-03-0.420D-03-0.145D-02-0.773D-02 0.199D-02 Coeff: 0.192D-01 0.113D+00 0.875D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=6.28D-06 DE=-2.63D-08 OVMax= 1.98D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 2.10D+00 5.63D-01 4.39D-01 9.32D-01 CP: 7.16D-01 8.15D-01 7.14D-01 8.57D-01 E= -501.162162331957 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -501.162162331957 IErMin=10 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.365D-03 0.134D-03-0.413D-03-0.565D-02-0.102D-01 Coeff-Com: -0.236D-01 0.194D-01 0.557D+00 0.463D+00 Coeff: -0.179D-03 0.365D-03 0.134D-03-0.413D-03-0.565D-02-0.102D-01 Coeff: -0.236D-01 0.194D-01 0.557D+00 0.463D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=4.59D-06 DE=-6.86D-10 OVMax= 1.36D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 2.10D+00 5.63D-01 4.39D-01 9.32D-01 CP: 7.16D-01 8.21D-01 6.99D-01 9.96D-01 5.29D-01 E= -501.162162332655 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -501.162162332655 IErMin=11 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-04 0.122D-03 0.542D-04-0.497D-04-0.124D-02-0.247D-02 Coeff-Com: -0.628D-02 0.133D-02 0.119D+00 0.150D+00 0.740D+00 Coeff: -0.607D-04 0.122D-03 0.542D-04-0.497D-04-0.124D-02-0.247D-02 Coeff: -0.628D-02 0.133D-02 0.119D+00 0.150D+00 0.740D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=4.51D-07 DE=-6.98D-10 OVMax= 9.68D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 7.30D-09 CP: 1.00D+00 2.10D+00 5.63D-01 4.39D-01 9.31D-01 CP: 7.16D-01 8.21D-01 7.02D-01 9.98D-01 5.60D-01 CP: 9.03D-01 E= -501.162162332663 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -501.162162332663 IErMin=12 ErrMin= 6.56D-08 ErrMax= 6.56D-08 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 6.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04 0.274D-04 0.106D-04 0.192D-04-0.898D-04-0.427D-03 Coeff-Com: -0.128D-02-0.237D-02-0.405D-02 0.308D-01 0.379D+00 0.598D+00 Coeff: -0.139D-04 0.274D-04 0.106D-04 0.192D-04-0.898D-04-0.427D-03 Coeff: -0.128D-02-0.237D-02-0.405D-02 0.308D-01 0.379D+00 0.598D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=1.89D-07 DE=-7.73D-12 OVMax= 5.40D-07 SCF Done: E(RPBE1PBE) = -501.162162333 A.U. after 12 cycles Convg = 0.5597D-08 -V/T = 2.0089 KE= 4.967399945708D+02 PE=-2.496938021360D+03 EE= 8.237003217934D+02 Leave Link 502 at Sat Apr 26 21:56:06 2014, MaxMem= 67108864 cpu: 513.4 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.45D-05 Largest core mixing into a valence orbital is 1.70D-05 Range of M.O.s used for correlation: 14 250 NBasis= 250 NAE= 44 NBE= 44 NFC= 13 NFV= 0 NROrb= 237 NOA= 31 NOB= 31 NVA= 206 NVB= 206 Leave Link 801 at Sat Apr 26 21:56:06 2014, MaxMem= 67108864 cpu: 0.5 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 1472000000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 12772 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 40 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. New state 1 was old state 2 New state 2 was old state 3 New state 3 was old state 1 New state 4 was old state 5 New state 5 was old state 6 New state 6 was old state 4 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : 3.256495242686383 Root 2 : 3.305573883656622 Root 3 : 3.878421525948163 Root 4 : 4.798091176074972 Root 5 : 5.019859032325582 Root 6 : 5.183174633154184 Root 7 : 5.289671567622344 Root 8 : 5.671135499862971 Root 9 : 5.907039526682460 Root 10 : 5.913245223849047 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.037533857342194 Root 2 not converged, maximum delta is 0.040790808684564 Root 3 not converged, maximum delta is 0.058073987966613 Root 4 not converged, maximum delta is 0.192663772983291 Root 5 not converged, maximum delta is 0.039082965574556 Root 6 not converged, maximum delta is 0.209133421124717 Root 7 not converged, maximum delta is 0.145951818417017 Root 8 not converged, maximum delta is 0.024753430313534 Root 9 not converged, maximum delta is 0.019829285815008 Root 10 not converged, maximum delta is 0.028424973556862 Excitation Energies [eV] at current iteration: Root 1 : 3.028198119148085 Change is -0.228297123538298 Root 2 : 3.078808158130533 Change is -0.226765725526089 Root 3 : 3.424684146615439 Change is -0.453737379332724 Root 4 : 4.640293478304441 Change is -0.157797697770530 Root 5 : 4.967315107436521 Change is -0.052543924889061 Root 6 : 4.982722295232509 Change is -0.200452337921674 Root 7 : 5.230470589519500 Change is -0.059200978102844 Root 8 : 5.619239861179573 Change is -0.051895638683398 Root 9 : 5.845316636099005 Change is -0.061722890583455 Root 10 : 5.851888432824174 Change is -0.061356791024873 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.009976325504438 Root 2 not converged, maximum delta is 0.008258482434159 Root 3 not converged, maximum delta is 0.005453117227682 Root 4 not converged, maximum delta is 0.020024451535871 Root 5 not converged, maximum delta is 0.004561743597996 Root 6 not converged, maximum delta is 0.018995517462778 Root 7 not converged, maximum delta is 0.010289142962103 Root 8 not converged, maximum delta is 0.003503139160484 Root 9 not converged, maximum delta is 0.009529890674055 Root 10 not converged, maximum delta is 0.013792550181841 Excitation Energies [eV] at current iteration: Root 1 : 3.016319133466150 Change is -0.011878985681935 Root 2 : 3.069183911544827 Change is -0.009624246585706 Root 3 : 3.403306220337254 Change is -0.021377926278185 Root 4 : 4.626379189711110 Change is -0.013914288593331 Root 5 : 4.964266377513143 Change is -0.003048729923378 Root 6 : 4.971986809356467 Change is -0.010735485876042 Root 7 : 5.227712612427688 Change is -0.002757977091812 Root 8 : 5.617317997620753 Change is -0.001921863558820 Root 9 : 5.842855858755899 Change is -0.002460777343106 Root 10 : 5.849786237346179 Change is -0.002102195477995 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.001143178224317 Root 4 not converged, maximum delta is 0.002428541069455 Root 5 has converged. Root 6 not converged, maximum delta is 0.003019898263920 Root 7 not converged, maximum delta is 0.001618034467670 Root 8 has converged. Root 9 not converged, maximum delta is 0.001409540426696 Root 10 not converged, maximum delta is 0.003959282955896 Excitation Energies [eV] at current iteration: Root 1 : 3.015919406161499 Change is -0.000399727304651 Root 2 : 3.068860413611082 Change is -0.000323497933745 Root 3 : 3.402358203140364 Change is -0.000948017196890 Root 4 : 4.625271687920325 Change is -0.001107501790785 Root 5 : 4.964017640953959 Change is -0.000248736559184 Root 6 : 4.971161903563442 Change is -0.000824905793025 Root 7 : 5.227487605718339 Change is -0.000225006709349 Root 8 : 5.617201324479678 Change is -0.000116673141074 Root 9 : 5.842691097651699 Change is -0.000164761104200 Root 10 : 5.849580809334511 Change is -0.000205428011668 Iteration 5 Dimension 112 NMult 112 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.015917086563833 Change is -0.000002319597666 Root 2 : 3.068857996998965 Change is -0.000002416612117 Root 3 : 3.402338235430645 Change is -0.000019967709719 Root 4 : 4.625236830117050 Change is -0.000034857803275 Root 5 : 4.964012462599523 Change is -0.000005178354436 Root 6 : 4.971133150597987 Change is -0.000028752965456 Root 7 : 5.227479770147479 Change is -0.000007835570860 Root 8 : 5.617200886509801 Change is -0.000000437969877 Root 9 : 5.842682239872663 Change is -0.000008857779036 Root 10 : 5.849567782371586 Change is -0.000013026962926 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.4638 0.0000 0.2151 0.0159 2 0.0653 0.0000 -0.2030 0.0455 0.0034 3 -2.8904 0.0000 -0.0874 8.3619 0.6970 4 0.0000 -0.3959 0.0000 0.1568 0.0178 5 -0.6019 0.0000 -0.0162 0.3625 0.0441 6 0.0000 -0.2119 0.0000 0.0449 0.0055 7 0.0000 -0.0548 0.0000 0.0030 0.0004 8 -0.1459 0.0000 0.0435 0.0232 0.0032 9 -0.1358 0.0000 0.0436 0.0203 0.0029 10 0.0000 0.0098 0.0000 0.0001 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 -0.0576 0.0000 0.0033 0.0200 2 -0.0109 0.0000 0.0241 0.0007 0.0041 3 0.3450 0.0000 0.0123 0.1192 0.6355 4 0.0000 0.0599 0.0000 0.0036 0.0141 5 0.1055 0.0000 0.0049 0.0111 0.0407 6 0.0000 0.0341 0.0000 0.0012 0.0043 7 0.0000 0.0081 0.0000 0.0001 0.0002 8 0.0307 0.0000 -0.0089 0.0010 0.0033 9 0.0279 0.0000 -0.0091 0.0009 0.0027 10 0.0000 -0.0063 0.0000 0.0000 0.0001 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 -0.3187 0.0000 2 -0.1187 0.0000 -1.0210 3 0.1512 0.0000 -0.7611 4 0.0000 0.0254 0.0000 5 0.0071 0.0000 -0.2426 6 0.0000 -0.1097 0.0000 7 0.0000 0.1118 0.0000 8 0.1090 0.0000 0.0098 9 -0.0364 0.0000 0.1544 10 0.0000 -0.0076 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 71.1306 0.0000 46.0832 39.0713 Total R(velocity) tensor for State= 1 1 2 3 1 0.711306D+02 -0.267299D-03 0.300665D+02 2 0.159605D-03 0.000000D+00 -0.114398D-03 3 0.890753D+00 -0.116295D-04 0.460832D+02 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.663374D+02 -0.293340D+02 0.160617D+02 2 -0.986699D+00 0.467016D+02 -0.867098D+01 3 0.108957D+02 -0.132499D+02 0.417484D+01 2 -96.2610 -53.7290 3.6388 -48.7837 Total R(velocity) tensor for State= 2 1 2 3 1 -0.962610D+02 0.118742D-03 -0.436062D+02 2 0.646177D-04 -0.537290D+02 0.600165D-03 3 0.803276D+01 -0.145408D-04 0.363884D+01 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 -0.911060D+02 0.500800D+02 -0.151649D+02 2 -0.926374D-01 -0.826689D+00 -0.965670D+01 3 -0.602073D+01 -0.155276D+01 -0.544185D+02 3 -32.9302 46.0214 229.2627 80.7846 Total R(velocity) tensor for State= 3 1 2 3 1 -0.329302D+02 0.234495D-02 0.926815D+03 2 0.447231D-04 0.460214D+02 -0.444541D-03 3 -0.814581D+01 -0.272850D-05 0.229263D+03 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 -0.112571D+03 -0.873292D+03 0.133547D+03 2 0.351175D+02 0.280574D+03 -0.370760D+02 3 -0.320182D+02 -0.183814D+03 0.743509D+02 4 7.7205 0.0000 -1.3941 2.1088 Total R(velocity) tensor for State= 4 1 2 3 1 0.772046D+01 -0.317462D-03 -0.100482D+03 2 0.584036D-04 0.000000D+00 -0.106404D-03 3 0.100405D+01 -0.145871D-04 -0.139405D+01 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.165308D+02 0.964168D+02 -0.149025D+02 2 -0.218695D+01 -0.760877D+01 0.103351D+01 3 0.306893D+01 0.169614D+02 -0.259563D+01 5 -3.1983 -9.4229 10.9286 -0.5642 Total R(velocity) tensor for State= 5 1 2 3 1 -0.319832D+01 0.107483D-03 0.687378D+02 2 -0.169955D-04 -0.942289D+01 0.128247D-03 3 -0.508500D+00 0.540371D-05 0.109286D+02 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 -0.945702D+01 -0.649168D+02 0.118261D+02 2 0.236303D+01 0.145502D+02 -0.398754D+01 3 -0.436218D+00 -0.148556D+02 -0.678582D+01 6 -9.5477 0.0000 -4.9463 -4.8313 Total R(velocity) tensor for State= 6 1 2 3 1 -0.954766D+01 -0.134393D-03 -0.474504D+02 2 -0.239931D-04 0.000000D+00 0.196960D-03 3 -0.227608D+01 0.000000D+00 -0.494633D+01 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 -0.473443D+01 0.459595D+02 -0.914129D+01 2 0.206806D+01 -0.795775D+01 0.178441D+01 3 -0.114173D+01 0.887414D+01 -0.180181D+01 7 2.4918 0.0000 0.8579 1.1165 Total R(velocity) tensor for State= 7 1 2 3 1 0.249176D+01 0.209760D-03 -0.221279D+01 2 -0.114757D-04 0.000000D+00 -0.199213D-04 3 -0.250193D+00 -0.299852D-04 0.857853D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.264106D+01 0.205556D+01 0.521977D-01 2 0.148654D+00 0.681854D+00 -0.100243D+00 3 0.399517D+00 0.207790D+00 0.266961D-01 8 0.1987 4.7566 6.1915 3.7156 Total R(velocity) tensor for State= 8 1 2 3 1 0.198686D+00 -0.126319D-03 0.682668D+00 2 0.488916D-05 0.475658D+01 -0.811820D-05 3 0.180201D+01 0.307288D-04 0.619153D+01 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.135842D+00 -0.228806D+00 -0.704832D+00 2 -0.131633D+01 0.627891D+01 -0.490107D+00 3 -0.506488D+00 -0.314405D+00 0.473205D+01 9 -3.6079 -3.1033 -1.2610 -2.6574 Total R(velocity) tensor for State= 9 1 2 3 1 -0.360795D+01 0.142767D-03 -0.110331D+02 2 -0.477886D-04 -0.310329D+01 -0.470298D-04 3 -0.412361D+00 -0.108343D-04 -0.126099D+01 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 -0.253072D+01 0.108512D+02 -0.188506D+01 2 0.532096D+00 -0.205293D+01 -0.105482D+00 3 -0.453297D-02 0.156145D+01 -0.338858D+01 10 0.3078 0.0000 -0.1500 0.0526 Total R(velocity) tensor for State= 10 1 2 3 1 0.307819D+00 -0.113679D-03 -0.184965D+01 2 0.357231D-04 0.000000D+00 0.600404D-04 3 -0.703098D-01 0.153858D-05 -0.150008D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.471533D+00 0.175244D+01 -0.243340D+00 2 0.236511D-01 -0.264934D+00 0.521121D-01 3 0.718881D-01 0.331300D+00 -0.487887D-01 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 104.5321 0.0000 34.8440 0.0739 2 5.4868 0.0000 -146.5704 -47.0279 -0.0998 3 309.1376 0.0000 -47.0236 87.3713 0.1853 4 0.0000 7.1032 0.0000 2.3677 0.0050 5 3.0415 0.0000 -2.7833 0.0861 0.0002 6 0.0000 -16.4440 0.0000 -5.4813 -0.0116 7 0.0000 4.3320 0.0000 1.4440 0.0031 8 11.2454 0.0000 -0.3017 3.6479 0.0077 9 -3.4954 0.0000 -4.7569 -2.7507 -0.0058 10 0.0000 0.0523 0.0000 0.0174 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 -0.0267 0.0000 0.0267 0.0178 2 -0.0007 0.0000 -0.0049 0.0056 0.0037 3 -0.9972 0.0000 -0.0011 0.9983 0.6655 4 0.0000 -0.0237 0.0000 0.0237 0.0158 5 -0.0635 0.0000 -0.0001 0.0635 0.0424 6 0.0000 -0.0072 0.0000 0.0072 0.0048 7 0.0000 -0.0004 0.0000 0.0004 0.0003 8 -0.0045 0.0000 -0.0004 0.0049 0.0032 9 -0.0038 0.0000 -0.0004 0.0042 0.0028 10 0.0000 -0.0001 0.0000 0.0001 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.0159 eV 411.10 nm f=0.0159 =0.000 43 -> 45 0.70372 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -501.051329414 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 3.0689 eV 404.01 nm f=0.0034 =0.000 42 -> 45 0.70469 Excited State 3: Singlet-A 3.4023 eV 364.41 nm f=0.6970 =0.000 44 -> 45 0.70480 Excited State 4: Singlet-A 4.6252 eV 268.06 nm f=0.0178 =0.000 40 -> 45 -0.33792 41 -> 45 0.60196 44 -> 46 -0.10785 Excited State 5: Singlet-A 4.9640 eV 249.77 nm f=0.0441 =0.000 39 -> 45 0.69678 Excited State 6: Singlet-A 4.9711 eV 249.41 nm f=0.0055 =0.000 38 -> 45 -0.13244 40 -> 45 0.60125 41 -> 45 0.31038 44 -> 46 -0.10422 Excited State 7: Singlet-A 5.2275 eV 237.18 nm f=0.0004 =0.000 38 -> 45 0.68787 40 -> 45 0.11051 Excited State 8: Singlet-A 5.6172 eV 220.72 nm f=0.0032 =0.000 37 -> 45 0.69228 Excited State 9: Singlet-A 5.8427 eV 212.20 nm f=0.0029 =0.000 41 -> 47 0.10230 43 -> 46 0.52315 44 -> 48 0.44251 Excited State 10: Singlet-A 5.8496 eV 211.95 nm f=0.0000 =0.000 42 -> 46 0.46875 42 -> 47 -0.10556 43 -> 49 0.10731 44 -> 46 -0.19435 44 -> 47 -0.45195 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Sat Apr 26 22:25:08 2014, MaxMem= 67108864 cpu: 2837.1 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.46142 -10.42268 -10.42267 -10.41330 -10.41330 Alpha occ. eigenvalues -- -10.41288 -10.41288 -10.41035 -10.41035 -10.39659 Alpha occ. eigenvalues -- -10.39659 -10.39532 -10.39532 -1.06531 -1.04336 Alpha occ. eigenvalues -- -0.98840 -0.93674 -0.93622 -0.92864 -0.86194 Alpha occ. eigenvalues -- -0.79582 -0.79364 -0.77526 -0.74484 -0.69719 Alpha occ. eigenvalues -- -0.68056 -0.65834 -0.63985 -0.62084 -0.61502 Alpha occ. eigenvalues -- -0.59783 -0.59239 -0.58974 -0.57836 -0.55683 Alpha occ. eigenvalues -- -0.53821 -0.53035 -0.51790 -0.50876 -0.50631 Alpha occ. eigenvalues -- -0.47006 -0.42543 -0.42282 -0.41602 Alpha virt. eigenvalues -- -0.27993 -0.16614 -0.15461 -0.15270 -0.10481 Alpha virt. eigenvalues -- -0.03818 -0.02650 -0.02356 0.00722 0.00967 Alpha virt. eigenvalues -- 0.02640 0.02651 0.03954 0.04157 0.06406 Alpha virt. eigenvalues -- 0.06412 0.07557 0.07890 0.11322 0.11854 Alpha virt. eigenvalues -- 0.14712 0.15994 0.16185 0.17123 0.17828 Alpha virt. eigenvalues -- 0.18763 0.24722 0.25158 0.31324 0.34186 Alpha virt. eigenvalues -- 0.36816 0.38598 0.38823 0.39478 0.40179 Alpha virt. eigenvalues -- 0.40213 0.41437 0.42580 0.43096 0.44059 Alpha virt. eigenvalues -- 0.45364 0.45948 0.46000 0.46822 0.47688 Alpha virt. eigenvalues -- 0.47885 0.47992 0.48524 0.49062 0.49808 Alpha virt. eigenvalues -- 0.50218 0.52153 0.53315 0.53848 0.56990 Alpha virt. eigenvalues -- 0.60210 0.62877 0.65262 0.66547 0.68755 Alpha virt. eigenvalues -- 0.69193 0.70306 0.70418 0.71174 0.71869 Alpha virt. eigenvalues -- 0.74045 0.74060 0.76813 0.77283 0.78098 Alpha virt. eigenvalues -- 0.80709 0.80886 0.82010 0.83293 0.84432 Alpha virt. eigenvalues -- 0.85257 0.90054 0.90801 0.93021 0.94293 Alpha virt. eigenvalues -- 0.96577 0.99292 1.00102 1.00429 1.03627 Alpha virt. eigenvalues -- 1.05567 1.06546 1.10609 1.11497 1.14985 Alpha virt. eigenvalues -- 1.18372 1.18563 1.21797 1.22370 1.24163 Alpha virt. eigenvalues -- 1.24732 1.25735 1.26126 1.26998 1.28747 Alpha virt. eigenvalues -- 1.30942 1.31012 1.34215 1.35222 1.45725 Alpha virt. eigenvalues -- 1.58603 1.60924 1.61812 1.64627 1.65976 Alpha virt. eigenvalues -- 1.67367 1.68381 1.70782 1.73688 1.73946 Alpha virt. eigenvalues -- 1.74584 1.75815 1.78137 1.78337 1.78921 Alpha virt. eigenvalues -- 1.81204 1.82664 1.82957 1.84544 1.85593 Alpha virt. eigenvalues -- 1.86838 1.88026 1.90611 1.92228 1.92941 Alpha virt. eigenvalues -- 1.94266 1.96759 2.07194 2.10546 2.11894 Alpha virt. eigenvalues -- 2.13230 2.15137 2.15493 2.20322 2.21492 Alpha virt. eigenvalues -- 2.23927 2.24038 2.24910 2.25643 2.27154 Alpha virt. eigenvalues -- 2.27625 2.28039 2.29879 2.30964 2.31802 Alpha virt. eigenvalues -- 2.31966 2.34029 2.36048 2.36313 2.37235 Alpha virt. eigenvalues -- 2.37578 2.40541 2.41053 2.43217 2.45502 Alpha virt. eigenvalues -- 2.46479 2.47157 2.48334 2.50236 2.54379 Alpha virt. eigenvalues -- 2.55190 2.55534 2.60889 2.61334 2.62783 Alpha virt. eigenvalues -- 2.68057 2.68643 2.74644 2.75582 2.91260 Alpha virt. eigenvalues -- 2.92234 2.92721 2.94027 3.04641 3.05914 Alpha virt. eigenvalues -- 3.12854 3.12967 3.13568 3.14042 3.17135 Alpha virt. eigenvalues -- 3.23350 3.27890 3.31096 3.37884 3.39240 Alpha virt. eigenvalues -- 3.43137 3.77441 3.77573 3.97841 4.00301 Alpha virt. eigenvalues -- 4.01135 4.02496 4.04329 4.04651 4.11179 Alpha virt. eigenvalues -- 4.27757 4.31400 4.31630 4.39773 4.67008 Alpha virt. eigenvalues -- 4.75546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814200 0.528658 -0.045679 -0.026193 -0.046756 0.527957 2 C 0.528658 4.837212 0.535594 -0.032008 -0.036469 -0.037208 3 C -0.045679 0.535594 4.884840 0.481803 -0.051877 -0.037280 4 C -0.026193 -0.032008 0.481803 4.802197 0.499895 -0.032966 5 C -0.046756 -0.036469 -0.051877 0.499895 4.907607 0.534871 6 C 0.527957 -0.037208 -0.037280 -0.032966 0.534871 4.841256 7 C 0.000438 0.005362 -0.029304 0.427327 -0.050280 0.007079 8 C 0.000002 -0.000257 0.005187 -0.043479 -0.010748 0.000433 9 C 0.000000 0.000002 -0.000237 0.005187 0.000140 0.000002 10 C 0.000000 0.000000 0.000002 -0.000257 0.000003 0.000000 11 C 0.000000 0.000000 0.000000 0.000002 -0.000012 0.000000 12 C 0.000000 0.000000 0.000002 0.000433 -0.000002 -0.000013 13 C -0.000012 0.000003 0.000140 -0.010748 -0.001026 -0.000002 14 H 0.000004 0.000315 -0.005182 -0.039735 0.004259 -0.000129 15 H 0.382157 -0.032994 0.004068 0.000371 0.004247 -0.033330 16 H -0.031853 0.382038 -0.029102 0.003007 0.000523 0.003479 17 H 0.003944 -0.028091 0.383946 -0.046611 0.003709 0.000097 18 H 0.003682 0.000132 0.003594 -0.042219 0.379506 -0.026233 19 H -0.031375 0.003425 0.000634 0.002966 -0.029824 0.381494 20 H 0.000000 0.000000 -0.000004 0.000306 0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000002 0.000002 0.000000 24 H -0.000032 -0.000002 -0.000242 0.001302 0.003687 0.000668 7 8 9 10 11 12 1 C 0.000438 0.000002 0.000000 0.000000 0.000000 0.000000 2 C 0.005362 -0.000257 0.000002 0.000000 0.000000 0.000000 3 C -0.029304 0.005187 -0.000237 0.000002 0.000000 0.000002 4 C 0.427327 -0.043479 0.005187 -0.000257 0.000002 0.000433 5 C -0.050280 -0.010748 0.000140 0.000003 -0.000012 -0.000002 6 C 0.007079 0.000433 0.000002 0.000000 0.000000 -0.000013 7 C 5.027455 0.427327 -0.029304 0.005362 0.000438 0.007080 8 C 0.427327 4.802197 0.481803 -0.032008 -0.026193 -0.032966 9 C -0.029304 0.481803 4.884840 0.535594 -0.045679 -0.037280 10 C 0.005362 -0.032008 0.535594 4.837212 0.528658 -0.037208 11 C 0.000438 -0.026193 -0.045679 0.528658 4.814200 0.527957 12 C 0.007080 -0.032966 -0.037280 -0.037208 0.527957 4.841256 13 C -0.050280 0.499895 -0.051877 -0.036469 -0.046756 0.534871 14 H 0.373847 -0.039735 -0.005182 0.000315 0.000004 -0.000129 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000154 0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.005435 0.000306 -0.000004 0.000000 0.000000 0.000000 18 H -0.006301 0.001302 -0.000242 -0.000002 -0.000032 0.000668 19 H -0.000185 0.000002 0.000000 0.000000 0.000000 0.000000 20 H -0.005435 -0.046611 0.383946 -0.028091 0.003944 0.000097 21 H -0.000154 0.003007 -0.029102 0.382038 -0.031853 0.003479 22 H -0.000001 0.000371 0.004068 -0.032994 0.382157 -0.033330 23 H -0.000185 0.002966 0.000634 0.003425 -0.031375 0.381494 24 H -0.006301 -0.042219 0.003594 0.000132 0.003682 -0.026233 13 14 15 16 17 18 1 C -0.000012 0.000004 0.382157 -0.031853 0.003944 0.003682 2 C 0.000003 0.000315 -0.032994 0.382038 -0.028091 0.000132 3 C 0.000140 -0.005182 0.004068 -0.029102 0.383946 0.003594 4 C -0.010748 -0.039735 0.000371 0.003007 -0.046611 -0.042219 5 C -0.001026 0.004259 0.004247 0.000523 0.003709 0.379506 6 C -0.000002 -0.000129 -0.033330 0.003479 0.000097 -0.026233 7 C -0.050280 0.373847 -0.000001 -0.000154 -0.005435 -0.006301 8 C 0.499895 -0.039735 0.000000 0.000002 0.000306 0.001302 9 C -0.051877 -0.005182 0.000000 0.000000 -0.000004 -0.000242 10 C -0.036469 0.000315 0.000000 0.000000 0.000000 -0.000002 11 C -0.046756 0.000004 0.000000 0.000000 0.000000 -0.000032 12 C 0.534871 -0.000129 0.000000 0.000000 0.000000 0.000668 13 C 4.907606 0.004259 0.000000 0.000000 0.000002 0.003687 14 H 0.004259 0.498506 0.000000 -0.000010 0.004361 0.000019 15 H 0.000000 0.000000 0.487029 -0.003978 -0.000126 -0.000126 16 H 0.000000 -0.000010 -0.003978 0.488378 -0.003941 0.000012 17 H 0.000002 0.004361 -0.000126 -0.003941 0.504506 -0.000105 18 H 0.003687 0.000019 -0.000126 0.000012 -0.000105 0.503332 19 H 0.000002 0.000002 -0.004042 -0.000121 0.000012 -0.003801 20 H 0.003709 0.004361 0.000000 0.000000 0.000000 -0.000002 21 H 0.000523 -0.000010 0.000000 0.000000 0.000000 0.000000 22 H 0.004247 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.029824 0.000002 0.000000 0.000000 0.000000 0.000017 24 H 0.379506 0.000019 0.000000 0.000000 -0.000002 -0.003287 19 20 21 22 23 24 1 C -0.031375 0.000000 0.000000 0.000000 0.000000 -0.000032 2 C 0.003425 0.000000 0.000000 0.000000 0.000000 -0.000002 3 C 0.000634 -0.000004 0.000000 0.000000 0.000000 -0.000242 4 C 0.002966 0.000306 0.000002 0.000000 0.000002 0.001302 5 C -0.029824 0.000002 0.000000 0.000000 0.000002 0.003687 6 C 0.381494 0.000000 0.000000 0.000000 0.000000 0.000668 7 C -0.000185 -0.005435 -0.000154 -0.000001 -0.000185 -0.006301 8 C 0.000002 -0.046611 0.003007 0.000371 0.002966 -0.042219 9 C 0.000000 0.383946 -0.029102 0.004068 0.000634 0.003594 10 C 0.000000 -0.028091 0.382038 -0.032994 0.003425 0.000132 11 C 0.000000 0.003944 -0.031853 0.382157 -0.031375 0.003682 12 C 0.000000 0.000097 0.003479 -0.033330 0.381494 -0.026233 13 C 0.000002 0.003709 0.000523 0.004247 -0.029824 0.379506 14 H 0.000002 0.004361 -0.000010 0.000000 0.000002 0.000019 15 H -0.004042 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000121 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000012 0.000000 0.000000 0.000000 0.000000 -0.000002 18 H -0.003801 -0.000002 0.000000 0.000000 0.000017 -0.003287 19 H 0.491824 0.000000 0.000000 0.000000 0.000000 0.000017 20 H 0.000000 0.504506 -0.003941 -0.000126 0.000012 -0.000105 21 H 0.000000 -0.003941 0.488378 -0.003978 -0.000121 0.000012 22 H 0.000000 -0.000126 -0.003978 0.487029 -0.004042 -0.000126 23 H 0.000000 0.000012 -0.000121 -0.004042 0.491824 -0.003801 24 H 0.000017 -0.000105 0.000012 -0.000126 -0.003801 0.503332 Mulliken atomic charges: 1 1 C -0.079142 2 C -0.125712 3 C -0.100902 4 C 0.049417 5 C -0.111457 6 C -0.130174 7 C -0.098394 8 C 0.049417 9 C -0.100902 10 C -0.125712 11 C -0.079142 12 C -0.130175 13 C -0.111456 14 H 0.199838 15 H 0.196726 16 H 0.191720 17 H 0.183433 18 H 0.186399 19 H 0.188970 20 H 0.183433 21 H 0.191720 22 H 0.196726 23 H 0.188970 24 H 0.186398 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117583 2 C 0.066009 3 C 0.082531 4 C 0.049417 5 C 0.074942 6 C 0.058796 7 C 0.101444 8 C 0.049417 9 C 0.082532 10 C 0.066009 11 C 0.117583 12 C 0.058796 13 C 0.074942 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 2882.5243 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3869 Z= 0.0000 Tot= 0.3869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4027 YY= -54.6171 ZZ= -75.1356 XY= 0.0000 XZ= -1.9523 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3158 YY= -4.8986 ZZ= -25.4172 XY= 0.0000 XZ= -1.9523 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.5350 ZZZ= 0.0000 XYY= 0.0000 XXY= -13.1820 XXZ= 0.0001 XZZ= 0.0000 YZZ= -1.5645 YYZ= 0.0000 XYZ= -17.4773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2127.8122 YYYY= -484.1817 ZZZZ= -139.8589 XXXY= 0.0000 XXXZ= -62.2480 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4333 ZZZY= 0.0000 XXYY= -495.3180 XXZZ= -581.6697 YYZZ= -113.2871 XXYZ= 0.0000 YYXZ= 2.2689 ZZXY= 0.0000 N-N= 6.753355426633D+02 E-N=-2.496938032025D+03 KE= 4.967399945708D+02 Leave Link 601 at Sat Apr 26 22:25:09 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C13H11(1+)\LMC\26-Apr-2014\ 0\\#PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\difenilme tonio\\1,1\C,0,0.1025399023,-0.0143941038,-0.0516622844\C,0,0.03075755 21,-0.1727263499,1.3364301824\C,0,1.1866862667,-0.1201532885,2.0927113 467\C,0,2.4467314373,0.0283520503,1.4540769688\C,0,2.5012903373,0.2206 255491,0.0475056175\C,0,1.3309676006,0.2008638641,-0.6882124419\C,0,3. 59392261,0.0018292962,2.2727911219\C,0,4.9328139007,-0.2409885136,1.90 47510477\C,0,5.9442697206,0.1879939935,2.8050577071\C,0,7.2768237508,0 .0412807507,2.4679056604\C,0,7.6231134653,-0.5887573498,1.2678402382\C ,0,6.6373706584,-1.0778329303,0.4019969558\C,0,5.2992270821,-0.9082419 512,0.7052081424\H,0,3.4231068512,0.1945542627,3.330250456\H,0,-0.8062 498958,-0.029214993,-0.638237481\H,0,-0.9268429792,-0.3157076197,1.815 8833811\H,0,1.1474055433,-0.2350427311,3.1684508187\H,0,3.4411056017,0 .4645553916,-0.4257184837\H,0,1.3602726685,0.3732069216,-1.7546105838\ H,0,5.6599247736,0.6680254002,3.7327837937\H,0,8.0489747212,0.39350157 41,3.1365171119\H,0,8.6668484237,-0.7261961494,1.0190092813\H,0,6.9251 574971,-1.6079465165,-0.4946212571\H,0,4.5364746061,-1.3519481335,0.08 22883636\\Version=EM64L-G09RevA.01\State=1-A\HF=-501.1621623\RMSD=5.59 7e-09\PG=C01 [X(C13H11)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 55 minutes 56.5 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 26 22:25:09 2014.