Entering Link 1 = C:\G09W\l1.exe PID= 1276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %chk=chex_boat_optfreq_qst2_1.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.50584 1.71919 -2.53532 C 1.07003 0.95764 -1.6221 C 0.36639 -0.13771 -0.85923 C 0.27529 0.19621 0.65433 C -0.42861 -0.89902 1.41714 C 0.13538 -1.66065 2.33041 H 1.04872 2.49553 -3.04 H 2.10435 1.1114 -1.36453 H -1.46294 -1.05259 1.1595 H 1.16465 -1.53775 2.61391 H -0.40767 -2.43688 2.83507 H -0.52343 1.59611 -2.81875 H 0.90602 -1.07303 -0.97093 H -0.63226 -0.28339 -1.25694 H 1.27393 0.34172 1.05211 H -0.26416 1.13165 0.76598 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.37203 -0.19257 -0.74625 C 1.74614 0.1688 -0.23819 C 2.4115 -0.50687 0.67449 C -2.71397 1.20269 -1.78371 C -2.04878 0.52689 -0.87098 C -0.67473 0.8881 -0.36268 H 0.38861 -0.28349 -1.8279 H 2.17823 1.05916 -0.66286 H -2.48099 -0.36349 -0.44648 H -0.36934 1.84616 -0.76956 H -0.69148 0.9789 0.71898 H 0.06677 -1.15061 -0.33924 H 3.38274 -0.1986 1.01183 H 2.01325 -1.39947 1.12119 H -2.31559 2.0953 -2.23026 H -3.68517 0.89449 -2.12123 Iteration 1 RMS(Cart)= 0.14540686 RMS(Int)= 1.08141741 Iteration 2 RMS(Cart)= 0.13097698 RMS(Int)= 1.04030908 Iteration 3 RMS(Cart)= 0.10898292 RMS(Int)= 1.00838946 Iteration 4 RMS(Cart)= 0.08931496 RMS(Int)= 0.98476213 Iteration 5 RMS(Cart)= 0.07073120 RMS(Int)= 0.96658157 Iteration 6 RMS(Cart)= 0.06404677 RMS(Int)= 0.95239390 Iteration 7 RMS(Cart)= 0.05759077 RMS(Int)= 0.94168150 Iteration 8 RMS(Cart)= 0.05391423 RMS(Int)= 0.93303574 Iteration 9 RMS(Cart)= 0.05117622 RMS(Int)= 0.92641568 Iteration 10 RMS(Cart)= 0.04835954 RMS(Int)= 0.92179644 Iteration 11 RMS(Cart)= 0.05477539 RMS(Int)= 0.90173548 Iteration 12 RMS(Cart)= 0.04417845 RMS(Int)= 0.89093191 Iteration 13 RMS(Cart)= 0.04877039 RMS(Int)= 0.86277721 Iteration 14 RMS(Cart)= 0.04491347 RMS(Int)= 0.84543729 Iteration 15 RMS(Cart)= 0.04152599 RMS(Int)= 0.83462737 Iteration 16 RMS(Cart)= 0.04249542 RMS(Int)= 0.82717090 Iteration 17 RMS(Cart)= 0.01435946 RMS(Int)= 0.82233489 Iteration 18 RMS(Cart)= 0.00711482 RMS(Int)= 0.81872954 Iteration 19 RMS(Cart)= 0.00490932 RMS(Int)= 0.81590282 Iteration 20 RMS(Cart)= 0.00376740 RMS(Int)= 0.81363754 Iteration 21 RMS(Cart)= 0.00301127 RMS(Int)= 0.81180365 Iteration 22 RMS(Cart)= 0.00244315 RMS(Int)= 0.81031186 Iteration 23 RMS(Cart)= 0.00199322 RMS(Int)= 0.80909551 Iteration 24 RMS(Cart)= 0.00162947 RMS(Int)= 0.80810255 Iteration 25 RMS(Cart)= 0.00133307 RMS(Int)= 0.80729143 Iteration 26 RMS(Cart)= 0.00109081 RMS(Int)= 0.80662858 Iteration 27 RMS(Cart)= 0.00089261 RMS(Int)= 0.80608678 Iteration 28 RMS(Cart)= 0.00073039 RMS(Int)= 0.80564383 Iteration 29 RMS(Cart)= 0.00059762 RMS(Int)= 0.80528167 Iteration 30 RMS(Cart)= 0.00048896 RMS(Int)= 0.80498554 Iteration 31 RMS(Cart)= 0.00040004 RMS(Int)= 0.80474337 Iteration 32 RMS(Cart)= 0.00032728 RMS(Int)= 0.80454533 Iteration 33 RMS(Cart)= 0.00026774 RMS(Int)= 0.80438336 Iteration 34 RMS(Cart)= 0.00021903 RMS(Int)= 0.80425090 Iteration 35 RMS(Cart)= 0.00017918 RMS(Int)= 0.80414256 Iteration 36 RMS(Cart)= 0.00014657 RMS(Int)= 0.80405395 Iteration 37 RMS(Cart)= 0.00011990 RMS(Int)= 0.80398148 Iteration 38 RMS(Cart)= 0.00009808 RMS(Int)= 0.80392220 Iteration 39 RMS(Cart)= 0.00008023 RMS(Int)= 0.80387372 Iteration 40 RMS(Cart)= 0.00006563 RMS(Int)= 0.80383406 Iteration 41 RMS(Cart)= 0.00005368 RMS(Int)= 0.80380162 Iteration 42 RMS(Cart)= 0.00004391 RMS(Int)= 0.80377509 Iteration 43 RMS(Cart)= 0.00003592 RMS(Int)= 0.80375339 Iteration 44 RMS(Cart)= 0.00002938 RMS(Int)= 0.80373564 Iteration 45 RMS(Cart)= 0.00002403 RMS(Int)= 0.80372112 Iteration 46 RMS(Cart)= 0.00001966 RMS(Int)= 0.80370924 Iteration 47 RMS(Cart)= 0.00001608 RMS(Int)= 0.80369953 Iteration 48 RMS(Cart)= 0.00001315 RMS(Int)= 0.80369158 Iteration 49 RMS(Cart)= 0.00001076 RMS(Int)= 0.80368508 Iteration 50 RMS(Cart)= 0.00000880 RMS(Int)= 0.80367976 Iteration 51 RMS(Cart)= 0.00000720 RMS(Int)= 0.80367542 Iteration 52 RMS(Cart)= 0.00000589 RMS(Int)= 0.80367186 Iteration 53 RMS(Cart)= 0.00000482 RMS(Int)= 0.80366895 Iteration 54 RMS(Cart)= 0.00000394 RMS(Int)= 0.80366657 Iteration 55 RMS(Cart)= 0.00000322 RMS(Int)= 0.80366462 Iteration 56 RMS(Cart)= 0.00000264 RMS(Int)= 0.80366303 Iteration 57 RMS(Cart)= 0.00000216 RMS(Int)= 0.80366173 Iteration 58 RMS(Cart)= 0.00000176 RMS(Int)= 0.80366066 Iteration 59 RMS(Cart)= 0.00000144 RMS(Int)= 0.80365979 Iteration 60 RMS(Cart)= 0.00000118 RMS(Int)= 0.80365908 Iteration 61 RMS(Cart)= 0.00000097 RMS(Int)= 0.80365849 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.80365802 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.80365763 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.80365731 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.80365705 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.80365683 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.80365666 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.80365652 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.80365640 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.80365630 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.7159 0.1822 0.2288 1.2559 2 11.2174 7.0397 -4.1417 -4.1776 1.0087 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.7159 -0.1822 -0.1355 0.7441 6 2.0351 2.0351 0.0000 0.0000 7 2.9341 7.0397 4.1417 4.1057 0.9913 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.7159 -0.1822 -0.1355 0.7441 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0515 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.7159 0.1822 0.2288 1.2559 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 0.9719 0.7154 0.4593 0.6420 18 2.1270 1.9135 -0.1038 -0.2135 2.0576 19 2.1262 2.2609 -0.1035 0.1347 -1.3014 20 2.5477 2.1710 -0.3284 -0.3768 1.1474 21 1.6621 1.6191 0.1237 -0.0430 -0.3477 22 2.0300 2.1088 -0.0751 0.0788 -1.0496 23 2.1784 2.2054 0.0000 0.0269 24 2.0887 1.9897 -0.0364 -0.0989 2.7206 25 2.0159 1.9897 0.0364 -0.0262 -0.7203 26 1.9435 0.9718 -0.7155 -0.9717 1.3581 27 1.9194 1.9135 0.1038 -0.0060 -0.0575 28 1.9192 2.2609 0.1035 0.3417 3.3013 29 1.8910 2.1710 0.3283 0.2800 0.8527 30 1.9095 1.6192 -0.1236 -0.2903 2.3483 31 1.8799 2.1088 0.0751 0.2289 3.0499 32 1.9434 0.9719 -0.7154 -0.9715 1.3580 33 1.9095 1.6191 -0.1237 -0.2904 2.3477 34 1.8910 2.1710 0.3284 0.2800 0.8526 35 1.9192 2.2609 0.1035 0.3417 3.3014 36 1.9195 1.9135 0.1038 -0.0060 -0.0576 37 1.8799 2.1088 0.0751 0.2289 3.0496 38 2.1784 2.2054 0.0000 0.0269 39 2.0159 1.9897 0.0364 -0.0262 -0.7206 40 2.0887 1.9897 -0.0364 -0.0990 2.7203 41 0.5125 0.9718 0.7155 0.4593 0.6419 42 1.6623 1.6192 0.1236 -0.0430 -0.3483 43 2.5476 2.1710 -0.3283 -0.3767 1.1473 44 2.1262 2.2609 -0.1035 0.1347 -1.3013 45 2.1270 1.9135 -0.1038 -0.2135 2.0575 46 2.0300 2.1088 -0.0751 0.0788 -1.0499 47 0.4684 1.0499 0.7663 0.5814 0.7587 48 -2.6545 -1.5984 0.7660 1.0561 1.3788 49 3.1261 3.1242 -2.6559 -0.0019 0.0007 50 0.0032 0.4759 0.4853 0.4728 0.9742 51 -0.0185 -0.0117 -0.0500 0.0068 -0.1364 52 -3.1414 -2.6599 3.0913 0.4815 0.1558 53 3.1415 3.1415 -0.0001 0.0000 54 0.4106 0.7396 0.3028 0.3291 1.0866 55 -2.3578 -1.5452 0.6645 0.8127 1.2229 56 2.3575 1.5448 -0.6646 -0.8127 1.2229 57 -0.3735 -0.8571 -0.3617 -0.4836 1.3371 58 3.1413 3.1414 0.0000 0.0000 59 -0.4108 -0.7399 -0.3029 -0.3291 1.0865 60 3.1415 3.1415 0.0000 0.0000 61 0.3731 0.8567 0.3617 0.4836 1.3371 62 -2.0010 -1.0499 0.7663 0.9511 1.2412 63 2.1858 -3.1242 -2.6560 -5.3100 1.9993 64 0.1184 0.0116 -0.0500 -0.1068 2.1366 65 1.1226 1.5983 0.7660 0.4758 0.6211 66 -0.9738 -0.4760 0.4853 0.4978 1.0257 67 -3.0411 2.6598 3.0913 5.7010 1.8442 68 3.1414 3.1415 0.0001 0.0001 69 -1.0166 -0.7399 0.3029 0.2767 0.9135 70 1.0283 1.5448 0.6646 0.5165 0.7771 71 -1.0287 -1.5452 -0.6645 -0.5164 0.7771 72 1.0964 0.8567 -0.3617 -0.2397 0.6629 73 3.1414 3.1414 0.0000 0.0000 74 1.0162 0.7396 -0.3028 -0.2766 0.9134 75 3.1414 3.1415 0.0000 0.0000 76 -1.0968 -0.8571 0.3617 0.2397 0.6629 77 2.0011 1.0499 -0.7663 -0.9512 1.2413 78 -1.1226 -1.5984 -0.7660 -0.4758 0.6212 79 -0.1184 -0.0117 0.0500 0.1068 2.1364 80 3.0411 -2.6599 -3.0913 -5.7010 1.8442 81 -2.1858 3.1242 2.6559 5.3099 1.9993 82 0.9737 0.4759 -0.4853 -0.4978 1.0258 83 -0.4684 -1.0499 -0.7663 -0.5815 0.7588 84 0.0184 0.0116 0.0500 -0.0068 -0.1366 85 -3.1261 -3.1242 2.6560 0.0019 0.0007 86 2.6545 1.5983 -0.7660 -1.0562 1.3789 87 3.1414 2.6598 -3.0913 -0.4816 0.1558 88 -0.0032 -0.4760 -0.4853 -0.4728 0.9743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4372 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7253 5.936 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4372 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7253 1.5526 5.936 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4372 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4372 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.6875 29.3715 111.3506 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.634 121.8659 109.9764 estimate D2E/DX2 ! ! A3 A(2,1,12) 129.5401 121.8235 109.9648 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.3874 145.9751 108.3452 estimate D2E/DX2 ! ! A5 A(6,1,12) 92.7692 95.2333 109.4084 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.825 116.3105 107.7084 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.3577 124.8147 124.8137 estimate D2E/DX2 ! ! A8 A(1,2,8) 114.0039 119.6726 115.5053 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0036 115.5048 119.6731 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.6783 111.3515 29.3622 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.6338 109.9754 121.8658 estimate D2E/DX2 ! ! A12 A(2,3,14) 129.5401 109.964 121.8236 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.3869 108.3468 145.9686 estimate D2E/DX2 ! ! A14 A(4,3,14) 92.7753 109.4065 95.2418 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.8253 107.7098 116.3104 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.6875 111.3506 29.3715 estimate D2E/DX2 ! ! A17 A(3,4,15) 92.7692 109.4084 95.2333 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.3874 108.3452 145.9751 estimate D2E/DX2 ! ! A19 A(5,4,15) 129.5401 109.9648 121.8235 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.634 109.9764 121.8659 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.825 107.7084 116.3105 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.3577 124.8137 124.8147 estimate D2E/DX2 ! ! A23 A(4,5,9) 114.0039 115.5053 119.6726 estimate D2E/DX2 ! ! A24 A(6,5,9) 114.0036 119.6731 115.5048 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.6783 29.3622 111.3515 estimate D2E/DX2 ! ! A26 A(1,6,10) 92.7753 95.2418 109.4065 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.3869 145.9686 108.3468 estimate D2E/DX2 ! ! A28 A(5,6,10) 129.5401 121.8236 109.964 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.6338 121.8658 109.9754 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.8253 116.3104 107.7098 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.1525 26.8381 114.6548 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -91.5803 -152.0928 -64.3183 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.0023 179.1124 -125.2351 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.2695 0.1814 55.7917 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.6683 -1.0587 -6.7851 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -152.4011 -179.9897 174.2418 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.9924 179.9944 179.988 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 42.3766 23.5231 58.2263 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -88.531 -135.0941 -58.9427 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 88.5096 135.0728 58.9191 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -49.1063 -21.3985 -62.8426 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 179.9862 179.9843 179.9884 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -42.3921 -23.5345 -58.2485 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 179.9921 179.9942 179.9898 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 49.0845 21.377 62.8207 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.1543 -114.651 -26.8395 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -179.0034 125.237 -179.114 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 0.6652 6.7865 1.0567 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 91.5786 64.3199 152.0938 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.2705 -55.7921 -0.1806 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 152.3981 -174.2427 179.99 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 179.9924 179.988 179.9944 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -42.3921 -58.2485 -23.5345 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.5096 58.9191 135.0728 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -88.531 -58.9427 -135.0941 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 49.0845 62.8207 21.377 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 179.9862 179.9884 179.9843 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 42.3766 58.2263 23.5231 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 179.9921 179.9898 179.9942 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -49.1063 -62.8426 -21.3985 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 60.1525 114.6548 26.8381 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -91.5803 -64.3183 -152.0928 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -0.6683 -6.7851 -1.0587 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -152.4011 174.2418 -179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.0023 -125.2351 179.1124 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 27.2695 55.7917 0.1814 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -60.1543 -26.8395 -114.651 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.6652 1.0567 6.7865 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.0034 -179.114 125.237 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 91.5786 152.0938 64.3199 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 152.3981 179.99 -174.2427 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -27.2705 -0.1806 -55.7921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304842 1.235128 -1.521908 2 6 0 1.103505 0.040925 -1.482190 3 6 0 0.616503 -1.306317 -1.366722 4 6 0 0.025157 1.364861 1.161667 5 6 0 -0.462075 0.017714 1.277264 6 6 0 0.336385 -1.176621 1.317124 7 1 0 0.947754 2.099191 -1.595027 8 1 0 2.089622 0.186737 -1.074638 9 1 0 -1.448207 -0.127979 0.869704 10 1 0 1.409735 -1.287430 1.279664 11 1 0 -0.306677 -2.040564 1.390338 12 1 0 -0.768526 1.345750 -1.484457 13 1 0 1.449530 -1.992531 -1.345198 14 1 0 -0.399095 -1.666778 -1.300460 15 1 0 1.040818 1.725147 1.095436 16 1 0 -0.807750 2.051215 1.140032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437206 0.000000 3 C 2.565182 1.437207 0.000000 4 C 2.701227 3.147320 3.725269 0.000000 5 C 3.147320 3.172722 3.147547 1.437206 0.000000 6 C 3.725269 3.147547 2.701540 2.565182 1.437207 7 H 1.079484 2.067232 3.429188 2.998297 3.817095 8 H 2.117691 1.076934 2.117688 3.263595 3.474359 9 H 3.263595 3.474359 3.263910 2.117691 1.076934 10 H 3.928472 3.079958 2.762776 2.994265 2.281903 11 H 4.425527 3.817411 2.998793 3.429187 2.067231 12 H 1.079703 2.281901 2.994266 2.762656 3.079723 13 H 3.429187 2.067231 1.079485 4.425527 3.817411 14 H 2.994265 2.281903 1.079704 3.928472 3.079958 15 H 2.762656 3.079723 3.928363 1.079704 2.281901 16 H 2.998297 3.817095 4.425532 1.079484 2.067232 6 7 8 9 10 6 C 0.000000 7 H 4.425532 0.000000 8 H 3.263910 2.287389 0.000000 9 H 2.117688 4.095828 4.049166 0.000000 10 H 1.079704 4.466147 2.859747 3.111306 0.000000 11 H 1.079485 5.255812 4.096245 2.287385 1.877640 12 H 3.928363 1.877635 3.111314 2.859356 4.395318 13 H 2.998793 4.129937 2.287385 4.096245 2.718207 14 H 2.762776 4.010398 3.111306 2.859747 3.173769 15 H 2.994266 2.717933 2.859356 3.111314 3.040668 16 H 3.429188 3.250329 4.095828 2.287389 4.010398 11 12 13 14 15 11 H 0.000000 12 H 4.465968 0.000000 13 H 3.251111 4.010398 0.000000 14 H 2.718207 3.040668 1.877640 0.000000 15 H 4.010398 3.173880 4.465968 4.395318 0.000000 16 H 4.129937 2.717933 5.255812 4.466147 1.877635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000101 1.350614 -1.282573 2 6 0 -0.640633 1.451252 -0.000040 3 6 0 -0.000101 1.350770 1.282609 4 6 0 -0.000101 -1.350614 -1.282573 5 6 0 0.640633 -1.451252 -0.000040 6 6 0 0.000101 -1.350770 1.282609 7 1 0 -0.737130 1.448378 -2.065016 8 1 0 -1.672072 1.141540 -0.000099 9 1 0 1.672072 -1.141540 -0.000099 10 1 0 -1.041800 -1.197020 1.520443 11 1 0 0.737458 -1.448650 2.064921 12 1 0 1.042045 1.196879 -1.520225 13 1 0 -0.737458 1.448650 2.064921 14 1 0 1.041800 1.197020 1.520443 15 1 0 -1.042045 -1.196879 -1.520225 16 1 0 0.737130 -1.448378 -2.065016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1147656 2.8547559 1.9060177 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2081389984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.514707964 A.U. after 11 cycles Convg = 0.4154D-08 -V/T = 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18558 -11.18526 -11.18476 -11.18460 -11.17845 Alpha occ. eigenvalues -- -11.17816 -1.05381 -1.02944 -0.92015 -0.89077 Alpha occ. eigenvalues -- -0.75183 -0.74844 -0.62881 -0.62853 -0.61482 Alpha occ. eigenvalues -- -0.60188 -0.52498 -0.51366 -0.51012 -0.50212 Alpha occ. eigenvalues -- -0.42484 -0.33000 -0.23324 Alpha virt. eigenvalues -- 0.05891 0.17792 0.22877 0.26158 0.28570 Alpha virt. eigenvalues -- 0.29114 0.33092 0.34325 0.35184 0.35672 Alpha virt. eigenvalues -- 0.39113 0.39131 0.43573 0.49472 0.49935 Alpha virt. eigenvalues -- 0.55961 0.56697 0.85989 0.86223 0.93345 Alpha virt. eigenvalues -- 0.94413 0.97181 1.00100 1.01405 1.01512 Alpha virt. eigenvalues -- 1.04703 1.05448 1.10294 1.10586 1.16211 Alpha virt. eigenvalues -- 1.19029 1.24931 1.28994 1.29942 1.33296 Alpha virt. eigenvalues -- 1.33997 1.34232 1.37329 1.37749 1.42306 Alpha virt. eigenvalues -- 1.42558 1.53620 1.54853 1.55722 1.57905 Alpha virt. eigenvalues -- 1.65569 1.78712 1.89771 2.00287 2.23403 Alpha virt. eigenvalues -- 2.23558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287531 0.436804 -0.073482 0.069271 -0.010022 -0.007980 2 C 0.436804 5.187341 0.436867 -0.010022 -0.019079 -0.010013 3 C -0.073482 0.436867 5.287500 -0.007980 -0.010013 0.069223 4 C 0.069271 -0.010022 -0.007980 5.287531 0.436804 -0.073482 5 C -0.010022 -0.019079 -0.010013 0.436804 5.187341 0.436867 6 C -0.007980 -0.010013 0.069223 -0.073482 0.436867 5.287500 7 H 0.386387 -0.064110 0.002927 -0.000558 0.000055 0.000001 8 H -0.048943 0.404766 -0.048941 0.000438 0.000302 0.000438 9 H 0.000438 0.000302 0.000438 -0.048943 0.404766 -0.048941 10 H 0.000025 0.000342 -0.000269 -0.000021 -0.029682 0.383866 11 H 0.000001 0.000055 -0.000556 0.002927 -0.064110 0.386388 12 H 0.383867 -0.029681 -0.000021 -0.000273 0.000342 0.000025 13 H 0.002927 -0.064110 0.386388 0.000001 0.000055 -0.000556 14 H -0.000021 -0.029682 0.383866 0.000025 0.000342 -0.000269 15 H -0.000273 0.000342 0.000025 0.383867 -0.029681 -0.000021 16 H -0.000558 0.000055 0.000001 0.386387 -0.064110 0.002927 7 8 9 10 11 12 1 C 0.386387 -0.048943 0.000438 0.000025 0.000001 0.383867 2 C -0.064110 0.404766 0.000302 0.000342 0.000055 -0.029681 3 C 0.002927 -0.048941 0.000438 -0.000269 -0.000556 -0.000021 4 C -0.000558 0.000438 -0.048943 -0.000021 0.002927 -0.000273 5 C 0.000055 0.000302 0.404766 -0.029682 -0.064110 0.000342 6 C 0.000001 0.000438 -0.048941 0.383866 0.386388 0.000025 7 H 0.486850 -0.002314 -0.000004 -0.000001 0.000000 -0.019735 8 H -0.002314 0.475837 0.000013 0.000300 -0.000004 0.001709 9 H -0.000004 0.000013 0.475837 0.001709 -0.002315 0.000300 10 H -0.000001 0.000300 0.001709 0.435372 -0.019735 0.000003 11 H 0.000000 -0.000004 -0.002315 -0.019735 0.486860 -0.000001 12 H -0.019735 0.001709 0.000300 0.000003 -0.000001 0.435371 13 H -0.000091 -0.002315 -0.000004 0.000149 -0.000016 -0.000011 14 H -0.000011 0.001709 0.000300 0.000044 0.000149 0.000668 15 H 0.000148 0.000300 0.001709 0.000668 -0.000011 0.000044 16 H -0.000016 -0.000004 -0.002314 -0.000011 -0.000091 0.000148 13 14 15 16 1 C 0.002927 -0.000021 -0.000273 -0.000558 2 C -0.064110 -0.029682 0.000342 0.000055 3 C 0.386388 0.383866 0.000025 0.000001 4 C 0.000001 0.000025 0.383867 0.386387 5 C 0.000055 0.000342 -0.029681 -0.064110 6 C -0.000556 -0.000269 -0.000021 0.002927 7 H -0.000091 -0.000011 0.000148 -0.000016 8 H -0.002315 0.001709 0.000300 -0.000004 9 H -0.000004 0.000300 0.001709 -0.002314 10 H 0.000149 0.000044 0.000668 -0.000011 11 H -0.000016 0.000149 -0.000011 -0.000091 12 H -0.000011 0.000668 0.000044 0.000148 13 H 0.486860 -0.019735 -0.000001 0.000000 14 H -0.019735 0.435372 0.000003 -0.000001 15 H -0.000001 0.000003 0.435371 -0.019735 16 H 0.000000 -0.000001 -0.019735 0.486850 Mulliken atomic charges: 1 1 C -0.425973 2 C -0.240178 3 C -0.425973 4 C -0.425973 5 C -0.240178 6 C -0.425973 7 H 0.210471 8 H 0.216709 9 H 0.216709 10 H 0.227241 11 H 0.210459 12 H 0.227245 13 H 0.210459 14 H 0.227241 15 H 0.227245 16 H 0.210471 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011743 2 C -0.023469 3 C 0.011727 4 C 0.011743 5 C -0.023469 6 C 0.011727 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 690.5959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1339 YY= -47.6848 ZZ= -36.2144 XY= 0.2490 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5438 YY= -8.0071 ZZ= 3.4633 XY= 0.2490 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0006 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.3869 YYYY= -571.7820 ZZZZ= -354.1278 XXXY= 38.0363 XXXZ= 0.0000 YYYX= 42.4480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2553 XXZZ= -68.7117 YYZZ= -143.6173 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.0924 N-N= 2.132081389984D+02 E-N=-9.637181351350D+02 KE= 2.302809275290D+02 Symmetry A KE= 1.156500970322D+02 Symmetry B KE= 1.146308304968D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.045632746 -0.032732053 0.035279842 2 6 -0.082388044 -0.008665585 0.024004826 3 6 0.035892149 0.046769159 0.030395110 4 6 -0.035894038 -0.046738208 -0.030423016 5 6 0.082396795 0.008594179 -0.024000462 6 6 -0.045638768 0.032765666 -0.035255883 7 1 -0.016132998 0.008083648 0.001144318 8 1 0.009159187 -0.000443341 -0.025659695 9 1 -0.009159773 0.000448124 0.025659403 10 1 -0.008844652 0.008131760 0.016246245 11 1 0.016131441 -0.008086477 -0.001151978 12 1 0.008845664 -0.008128530 -0.016248090 13 1 -0.013727355 -0.011531452 0.002350928 14 1 0.006866431 0.008011006 -0.017232810 15 1 -0.006868218 -0.008007917 0.017234269 16 1 0.013729435 0.011530021 -0.002343008 ------------------------------------------------------------------- Cartesian Forces: Max 0.082396795 RMS 0.027726318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030871328 RMS 0.010852101 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector DSYEVD returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 363432 trying DSYEV. Eigenvalues --- 0.00435 0.00954 0.01035 0.01717 0.01724 Eigenvalues --- 0.01759 0.02223 0.02332 0.02346 0.02387 Eigenvalues --- 0.03003 0.03007 0.03243 0.03639 0.06157 Eigenvalues --- 0.06778 0.10404 0.10409 0.10575 0.11609 Eigenvalues --- 0.11919 0.12612 0.13595 0.13717 0.14591 Eigenvalues --- 0.14623 0.17733 0.21725 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36057 0.36057 Eigenvalues --- 0.36057 0.36367 0.36367 0.36808 0.38256 Eigenvalues --- 0.39971 0.399711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D10 D9 1 0.22838 0.22838 0.22334 0.22334 0.22333 D25 D30 D11 D15 D26 1 0.22333 0.21926 0.21926 0.21926 0.21926 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04036 -0.04036 0.00000 0.01759 2 R2 -0.66009 0.66009 0.00000 0.00954 3 R3 0.00173 -0.00173 -0.01417 0.01035 4 R4 0.00143 -0.00143 0.01451 0.01717 5 R5 -0.04036 0.04036 0.00000 0.01724 6 R6 0.00000 0.00000 0.00000 0.00435 7 R7 0.66009 -0.66009 0.00682 0.02223 8 R8 -0.00173 0.00173 0.00000 0.02332 9 R9 -0.00143 0.00143 -0.00001 0.02346 10 R10 -0.04036 0.04036 0.00000 0.02387 11 R11 -0.00143 0.00143 0.00000 0.03003 12 R12 -0.00173 0.00173 -0.00257 0.03007 13 R13 0.04036 -0.04036 0.00000 0.03243 14 R14 0.00000 0.00000 0.00000 0.03639 15 R15 0.00143 -0.00143 0.02490 0.06157 16 R16 0.00173 -0.00173 -0.00001 0.06778 17 A1 0.07939 -0.07939 0.00000 0.10404 18 A2 0.00852 -0.00852 0.00000 0.10409 19 A3 0.00600 -0.00600 0.01688 0.10575 20 A4 -0.01628 0.01628 0.00000 0.11609 21 A5 -0.00820 0.00820 0.00000 0.11919 22 A6 -0.01422 0.01422 0.00000 0.12612 23 A7 0.00000 0.00000 -0.00651 0.13595 24 A8 0.01141 -0.01141 0.00000 0.13717 25 A9 -0.01141 0.01141 0.00000 0.14591 26 A10 -0.07939 0.07939 0.00000 0.14623 27 A11 -0.00852 0.00852 0.00000 0.17733 28 A12 -0.00599 0.00599 0.00954 0.21725 29 A13 0.01627 -0.01627 0.00000 0.36030 30 A14 0.00822 -0.00822 -0.00721 0.36030 31 A15 0.01421 -0.01421 0.00000 0.36030 32 A16 -0.07939 0.07939 -0.00721 0.36030 33 A17 0.00820 -0.00820 0.00000 0.36056 34 A18 0.01628 -0.01628 -0.00227 0.36057 35 A19 -0.00600 0.00600 0.00000 0.36057 36 A20 -0.00852 0.00852 -0.00227 0.36057 37 A21 0.01422 -0.01422 -0.00098 0.36367 38 A22 0.00000 0.00000 -0.00004 0.36367 39 A23 -0.01141 0.01141 -0.03119 0.36808 40 A24 0.01141 -0.01141 0.00000 0.38256 41 A25 0.07939 -0.07939 0.00000 0.39971 42 A26 -0.00822 0.00822 0.00001 0.39971 43 A27 -0.01627 0.01627 0.000001000.00000 44 A28 0.00599 -0.00599 0.000001000.00000 45 A29 0.00852 -0.00852 0.000001000.00000 46 A30 -0.01421 0.01421 0.000001000.00000 47 D1 0.06897 -0.06897 0.000001000.00000 48 D2 0.07170 -0.07170 0.000001000.00000 49 D3 0.04679 -0.04679 0.000001000.00000 50 D4 0.04952 -0.04952 0.000001000.00000 51 D5 -0.01415 0.01415 0.000001000.00000 52 D6 -0.01142 0.01142 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 0.03747 -0.03747 0.000001000.00000 55 D9 0.07555 -0.07555 0.000001000.00000 56 D10 -0.07555 0.07555 0.000001000.00000 57 D11 -0.03807 0.03807 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03749 0.03749 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.03806 -0.03806 0.000001000.00000 62 D16 0.06897 -0.06897 0.000001000.00000 63 D17 0.04678 -0.04678 0.000001000.00000 64 D18 -0.01416 0.01416 0.000001000.00000 65 D19 0.07171 -0.07171 0.000001000.00000 66 D20 0.04951 -0.04951 0.000001000.00000 67 D21 -0.01142 0.01142 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 0.03749 -0.03749 0.000001000.00000 70 D24 0.07555 -0.07555 0.000001000.00000 71 D25 -0.07555 0.07555 0.000001000.00000 72 D26 -0.03806 0.03806 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03747 0.03747 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.03807 -0.03807 0.000001000.00000 77 D31 -0.06897 0.06897 0.000001000.00000 78 D32 -0.07170 0.07170 0.000001000.00000 79 D33 0.01415 -0.01415 0.000001000.00000 80 D34 0.01142 -0.01142 0.000001000.00000 81 D35 -0.04679 0.04679 0.000001000.00000 82 D36 -0.04952 0.04952 0.000001000.00000 83 D37 -0.06897 0.06897 0.000001000.00000 84 D38 0.01416 -0.01416 0.000001000.00000 85 D39 -0.04678 0.04678 0.000001000.00000 86 D40 -0.07171 0.07171 0.000001000.00000 87 D41 0.01142 -0.01142 0.000001000.00000 88 D42 -0.04951 0.04951 0.000001000.00000 RFO step: Lambda0=1.759433111D-02 Lambda=-2.46675510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04903049 RMS(Int)= 0.00098392 Iteration 2 RMS(Cart)= 0.00099927 RMS(Int)= 0.00022424 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00022424 ClnCor: largest displacement from symmetrization is 2.53D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71593 -0.03084 0.00000 -0.03214 -0.03240 2.68353 R2 7.03974 -0.02792 0.00000 -0.18867 -0.18614 6.85360 R3 2.03993 -0.00322 0.00000 -0.00269 -0.00269 2.03724 R4 2.04034 -0.01019 0.00000 -0.00854 -0.00854 2.03180 R5 2.71593 -0.03087 0.00000 -0.03245 -0.03270 2.68323 R6 2.03511 -0.00138 0.00000 -0.00115 -0.00115 2.03396 R7 7.03974 -0.02792 0.00000 -0.18400 -0.18614 6.85360 R8 2.03993 -0.00322 0.00000 -0.00270 -0.00420 2.03573 R9 2.04035 -0.01019 0.00000 -0.00855 -0.00848 2.03186 R10 2.71593 -0.03084 0.00000 -0.03243 -0.03240 2.68353 R11 2.04034 -0.01019 0.00000 -0.00855 -0.00854 2.03180 R12 2.03993 -0.00322 0.00000 -0.00270 -0.00269 2.03724 R13 2.71593 -0.03087 0.00000 -0.03216 -0.03270 2.68323 R14 2.03511 -0.00138 0.00000 -0.00115 -0.00115 2.03396 R15 2.04035 -0.01019 0.00000 -0.00854 -0.00848 2.03186 R16 2.03993 -0.00322 0.00000 -0.00269 -0.00420 2.03573 A1 0.97193 0.00038 0.00000 -0.01427 -0.01435 0.95758 A2 1.91348 0.01280 0.00000 0.04287 0.04276 1.95624 A3 2.26090 -0.00877 0.00000 -0.03385 -0.03402 2.22688 A4 2.17097 0.00628 0.00000 0.01545 0.01563 2.18660 A5 1.61913 -0.00037 0.00000 0.01410 0.01433 1.63346 A6 2.10879 -0.00398 0.00000 -0.00881 -0.00927 2.09952 A7 2.20536 0.01218 0.00000 -0.00104 -0.00161 2.20374 A8 1.98974 -0.00329 0.00000 0.00944 0.00929 1.99904 A9 1.98974 -0.00328 0.00000 0.00936 0.00922 1.99896 A10 0.97177 0.00037 0.00000 -0.01486 -0.01496 0.95681 A11 1.91347 0.01280 0.00000 0.04280 0.04250 1.95597 A12 2.26090 -0.00877 0.00000 -0.03389 -0.03493 2.22597 A13 2.17096 0.00628 0.00000 0.01556 0.01475 2.18571 A14 1.61923 -0.00037 0.00000 0.01416 0.01318 1.63241 A15 2.10880 -0.00398 0.00000 -0.00871 -0.00802 2.10078 A16 0.97193 0.00038 0.00000 -0.01483 -0.01435 0.95758 A17 1.61913 -0.00037 0.00000 0.01416 0.01433 1.63346 A18 2.17097 0.00628 0.00000 0.01557 0.01563 2.18660 A19 2.26090 -0.00877 0.00000 -0.03390 -0.03402 2.22688 A20 1.91348 0.01280 0.00000 0.04281 0.04276 1.95624 A21 2.10879 -0.00398 0.00000 -0.00871 -0.00927 2.09952 A22 2.20536 0.01218 0.00000 -0.00104 -0.00161 2.20374 A23 1.98974 -0.00329 0.00000 0.00936 0.00929 1.99904 A24 1.98974 -0.00328 0.00000 0.00945 0.00922 1.99896 A25 0.97177 0.00037 0.00000 -0.01430 -0.01496 0.95681 A26 1.61923 -0.00037 0.00000 0.01410 0.01318 1.63241 A27 2.17096 0.00628 0.00000 0.01545 0.01475 2.18571 A28 2.26090 -0.00877 0.00000 -0.03385 -0.03493 2.22597 A29 1.91347 0.01280 0.00000 0.04286 0.04250 1.95597 A30 2.10880 -0.00398 0.00000 -0.00881 -0.00802 2.10078 D1 1.04986 0.00637 0.00000 -0.00255 -0.00285 1.04701 D2 -1.59838 -0.00533 0.00000 -0.04720 -0.04742 -1.64580 D3 3.12418 0.00654 0.00000 -0.00926 -0.00947 3.11471 D4 0.47594 -0.00517 0.00000 -0.05391 -0.05404 0.42190 D5 -0.01166 -0.00435 0.00000 -0.05102 -0.05081 -0.06248 D6 -2.65990 -0.01605 0.00000 -0.09568 -0.09538 -2.75529 D7 3.14146 0.00001 0.00000 0.00003 0.00025 -3.14148 D8 0.73961 0.01206 0.00000 0.05084 0.05115 0.79076 D9 -1.54516 0.01376 0.00000 0.03947 0.03946 -1.50569 D10 1.54478 -0.01376 0.00000 -0.03943 -0.03916 1.50563 D11 -0.85707 -0.00171 0.00000 0.01137 0.01175 -0.84532 D12 3.14135 0.00000 0.00000 0.00000 0.00006 3.14141 D13 -0.73988 -0.01205 0.00000 -0.05080 -0.05086 -0.79074 D14 3.14145 0.00000 0.00000 0.00000 0.00005 3.14150 D15 0.85669 0.00171 0.00000 -0.01136 -0.01164 0.84505 D16 -1.04989 -0.00637 0.00000 0.00308 0.00331 -1.04658 D17 -3.12420 -0.00653 0.00000 0.00964 0.01092 -3.11328 D18 0.01161 0.00435 0.00000 0.05091 0.04962 0.06123 D19 1.59835 0.00533 0.00000 0.04775 0.04789 1.64624 D20 -0.47596 0.00517 0.00000 0.05431 0.05550 -0.42046 D21 2.65985 0.01605 0.00000 0.09559 0.09421 2.75405 D22 3.14146 0.00001 0.00000 0.00003 0.00025 -3.14148 D23 -0.73988 -0.01205 0.00000 -0.05053 -0.05086 -0.79074 D24 1.54478 -0.01376 0.00000 -0.03890 -0.03916 1.50563 D25 -1.54516 0.01376 0.00000 0.03894 0.03946 -1.50569 D26 0.85669 0.00171 0.00000 -0.01163 -0.01164 0.84505 D27 3.14135 0.00000 0.00000 0.00000 0.00006 3.14141 D28 0.73961 0.01206 0.00000 0.05057 0.05115 0.79076 D29 3.14145 0.00000 0.00000 0.00000 0.00005 3.14150 D30 -0.85707 -0.00171 0.00000 0.01164 0.01175 -0.84532 D31 1.04986 0.00637 0.00000 -0.00304 -0.00285 1.04701 D32 -1.59838 -0.00533 0.00000 -0.04771 -0.04742 -1.64580 D33 -0.01166 -0.00435 0.00000 -0.05092 -0.05081 -0.06248 D34 -2.65990 -0.01605 0.00000 -0.09560 -0.09538 -2.75529 D35 3.12418 0.00654 0.00000 -0.00959 -0.00947 3.11471 D36 0.47594 -0.00517 0.00000 -0.05426 -0.05404 0.42190 D37 -1.04989 -0.00637 0.00000 0.00259 0.00331 -1.04658 D38 0.01161 0.00435 0.00000 0.05101 0.04962 0.06123 D39 -3.12420 -0.00653 0.00000 0.00931 0.01092 -3.11328 D40 1.59835 0.00533 0.00000 0.04724 0.04789 1.64624 D41 2.65985 0.01605 0.00000 0.09567 0.09421 2.75405 D42 -0.47596 0.00517 0.00000 0.05396 0.05550 -0.42046 Item Value Threshold Converged? Maximum Force 0.030871 0.000450 NO RMS Force 0.010852 0.000300 NO Maximum Displacement 0.130659 0.001800 NO RMS Displacement 0.049224 0.001200 NO Predicted change in Energy=-2.881218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297115 1.220990 -1.468144 2 6 0 1.087431 0.041929 -1.425825 3 6 0 0.605109 -1.289005 -1.315784 4 6 0 0.036849 1.346652 1.109879 5 6 0 -0.445888 0.015786 1.220955 6 6 0 0.344027 -1.163317 1.264315 7 1 0 0.901191 2.111929 -1.527604 8 1 0 2.087215 0.187076 -1.054556 9 1 0 -1.445657 -0.129483 0.849693 10 1 0 1.416938 -1.233152 1.272832 11 1 0 -0.260111 -2.053301 1.322962 12 1 0 -0.775714 1.291490 -1.477574 13 1 0 1.406410 -2.007918 -1.276104 14 1 0 -0.419244 -1.615412 -1.300085 15 1 0 1.060949 1.673788 1.095008 16 1 0 -0.764634 2.066597 1.070890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420062 0.000000 3 C 2.533407 1.419905 0.000000 4 C 2.594173 3.039050 3.626769 0.000000 5 C 3.039050 3.058954 3.040086 1.420062 0.000000 6 C 3.626769 3.040086 2.596319 2.533407 1.419905 7 H 1.078061 2.080852 3.420363 2.879072 3.709853 8 H 2.108197 1.076326 2.108007 3.198969 3.409385 9 H 3.198969 3.409385 3.199911 2.108197 1.076326 10 H 3.845747 3.002858 2.713507 2.930288 2.243359 11 H 4.338404 3.709675 2.880232 3.419541 2.079913 12 H 1.075184 2.243967 2.931178 2.712603 3.003043 13 H 3.419541 2.079913 1.077262 4.338404 3.709675 14 H 2.930288 2.243359 1.075215 3.845747 3.002858 15 H 2.712603 3.003043 3.846798 1.075184 2.243967 16 H 2.879072 3.709853 4.339640 1.078061 2.080852 6 7 8 9 10 6 C 0.000000 7 H 4.339640 0.000000 8 H 3.199911 2.309867 0.000000 9 H 2.108007 4.022830 4.025862 0.000000 10 H 1.075215 4.392949 2.807678 3.097029 0.000000 11 H 1.077262 5.179139 4.022664 2.308805 1.867525 12 H 3.846798 1.867520 3.097586 2.807875 4.329697 13 H 2.880232 4.158322 2.308805 4.022664 2.664103 14 H 2.713507 3.960856 3.097029 2.807678 3.183958 15 H 2.931178 2.663753 2.807875 3.097586 2.934050 16 H 3.420363 3.086940 4.022830 2.309867 3.960856 11 12 13 14 15 11 H 0.000000 12 H 4.392775 0.000000 13 H 3.087798 3.960852 0.000000 14 H 2.664103 2.934050 1.867525 0.000000 15 H 3.960852 3.183969 4.392775 4.329697 0.000000 16 H 4.158322 2.663753 5.179139 4.392949 1.867520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000152 1.297086 -1.266623 2 6 0 -0.634823 1.391510 0.000052 3 6 0 -0.000152 1.298160 1.266783 4 6 0 -0.000152 -1.297086 -1.266623 5 6 0 0.634823 -1.391510 0.000052 6 6 0 0.000152 -1.298160 1.266783 7 1 0 -0.703725 1.373707 -2.079582 8 1 0 -1.675276 1.115948 0.000113 9 1 0 1.675276 -1.115948 0.000113 10 1 0 -1.051302 -1.195475 1.466753 11 1 0 0.704045 -1.374025 2.078739 12 1 0 1.051526 1.195286 -1.467297 13 1 0 -0.704045 1.374025 2.078739 14 1 0 1.051302 1.195475 1.466753 15 1 0 -1.051526 -1.195286 -1.467297 16 1 0 0.703725 -1.373707 -2.079582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1973648 3.0636938 2.0151078 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0208962609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.544162278 A.U. after 12 cycles Convg = 0.3819D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.037034406 -0.025884986 0.035628636 2 6 -0.062769745 -0.006895762 0.016432358 3 6 0.028832015 0.038855665 0.031530409 4 6 -0.029191327 -0.038116480 -0.031717185 5 6 0.062819758 0.006487638 -0.016407416 6 6 -0.036866266 0.026705811 -0.035537200 7 1 -0.013431724 0.005641995 -0.000368892 8 1 0.007735015 -0.000388838 -0.022342995 9 1 -0.007741935 0.000445309 0.022339544 10 1 -0.005859257 0.005563292 0.014697822 11 1 0.013193827 -0.006177579 0.000426197 12 1 0.005831209 -0.005671126 -0.014678545 13 1 -0.011312386 -0.009175450 0.000512104 14 1 0.004564205 0.005004651 -0.015343682 15 1 -0.004510758 -0.005104080 0.015337072 16 1 0.011672962 0.008709941 -0.000508227 ------------------------------------------------------------------- Cartesian Forces: Max 0.062819758 RMS 0.022776753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024701424 RMS 0.008580043 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00439 0.00598 0.00951 0.01710 0.01727 Eigenvalues --- 0.01739 0.02217 0.02344 0.02361 0.02364 Eigenvalues --- 0.02941 0.02971 0.03196 0.03632 0.06296 Eigenvalues --- 0.06590 0.10116 0.10236 0.10317 0.11567 Eigenvalues --- 0.11875 0.12580 0.13553 0.13701 0.14781 Eigenvalues --- 0.14800 0.17699 0.21636 0.36030 0.36030 Eigenvalues --- 0.36030 0.36045 0.36056 0.36056 0.36057 Eigenvalues --- 0.36069 0.36367 0.36367 0.36477 0.38149 Eigenvalues --- 0.39971 0.399711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D24 D10 D9 1 0.22878 0.22878 0.22359 0.22359 0.22162 D25 D30 D11 D15 D26 1 0.22162 0.22158 0.22158 0.21743 0.21743 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03951 -0.03951 0.00000 0.01739 2 R2 -0.65910 0.65910 -0.01772 0.00598 3 R3 0.00173 -0.00173 0.00000 0.00951 4 R4 0.00143 -0.00143 0.00000 0.01710 5 R5 -0.03954 0.03954 -0.01186 0.01727 6 R6 0.00000 0.00000 0.00058 0.00439 7 R7 0.65910 -0.65910 0.00190 0.02217 8 R8 -0.00173 0.00173 0.00000 0.02344 9 R9 -0.00143 0.00143 0.00029 0.02361 10 R10 -0.03951 0.03951 0.00000 0.02364 11 R11 -0.00143 0.00143 0.00000 0.02941 12 R12 -0.00173 0.00173 0.00058 0.02971 13 R13 0.03954 -0.03954 0.00000 0.03196 14 R14 0.00000 0.00000 0.00002 0.03632 15 R15 0.00143 -0.00143 0.02054 0.06296 16 R16 0.00173 -0.00173 -0.00151 0.06590 17 A1 0.07874 -0.07874 0.01130 0.10116 18 A2 0.00876 -0.00876 0.00000 0.10236 19 A3 0.00378 -0.00378 0.00000 0.10317 20 A4 -0.01868 0.01868 0.00000 0.11567 21 A5 -0.00447 0.00447 -0.00026 0.11875 22 A6 -0.01439 0.01439 0.00000 0.12580 23 A7 0.00003 -0.00003 -0.00405 0.13553 24 A8 0.00932 -0.00932 0.00000 0.13701 25 A9 -0.00934 0.00934 0.00000 0.14781 26 A10 -0.07876 0.07876 0.00002 0.14800 27 A11 -0.00882 0.00882 0.00003 0.17699 28 A12 -0.00386 0.00386 0.00691 0.21636 29 A13 0.01866 -0.01866 0.00000 0.36030 30 A14 0.00449 -0.00449 -0.00005 0.36030 31 A15 0.01439 -0.01439 0.00000 0.36030 32 A16 -0.07874 0.07874 -0.00422 0.36045 33 A17 0.00447 -0.00447 0.00000 0.36056 34 A18 0.01868 -0.01868 -0.00136 0.36056 35 A19 -0.00378 0.00378 0.00000 0.36057 36 A20 -0.00876 0.00876 -0.00397 0.36069 37 A21 0.01439 -0.01439 0.00246 0.36367 38 A22 -0.00003 0.00003 0.00000 0.36367 39 A23 -0.00932 0.00932 -0.02242 0.36477 40 A24 0.00934 -0.00934 0.00000 0.38149 41 A25 0.07876 -0.07876 -0.00002 0.39971 42 A26 -0.00449 0.00449 0.00000 0.39971 43 A27 -0.01866 0.01866 0.000001000.00000 44 A28 0.00386 -0.00386 0.000001000.00000 45 A29 0.00882 -0.00882 0.000001000.00000 46 A30 -0.01439 0.01439 0.000001000.00000 47 D1 0.07044 -0.07044 0.000001000.00000 48 D2 0.07248 -0.07248 0.000001000.00000 49 D3 0.04876 -0.04876 0.000001000.00000 50 D4 0.05081 -0.05081 0.000001000.00000 51 D5 -0.01269 0.01269 0.000001000.00000 52 D6 -0.01064 0.01064 0.000001000.00000 53 D7 -0.00005 0.00005 0.000001000.00000 54 D8 0.03859 -0.03859 0.000001000.00000 55 D9 0.07666 -0.07666 0.000001000.00000 56 D10 -0.07675 0.07675 0.000001000.00000 57 D11 -0.03811 0.03811 0.000001000.00000 58 D12 -0.00003 0.00003 0.000001000.00000 59 D13 -0.03860 0.03860 0.000001000.00000 60 D14 0.00004 -0.00004 0.000001000.00000 61 D15 0.03812 -0.03812 0.000001000.00000 62 D16 0.07044 -0.07044 0.000001000.00000 63 D17 0.04870 -0.04870 0.000001000.00000 64 D18 -0.01266 0.01266 0.000001000.00000 65 D19 0.07250 -0.07250 0.000001000.00000 66 D20 0.05076 -0.05076 0.000001000.00000 67 D21 -0.01060 0.01060 0.000001000.00000 68 D22 0.00005 -0.00005 0.000001000.00000 69 D23 0.03860 -0.03860 0.000001000.00000 70 D24 0.07675 -0.07675 0.000001000.00000 71 D25 -0.07666 0.07666 0.000001000.00000 72 D26 -0.03812 0.03812 0.000001000.00000 73 D27 0.00003 -0.00003 0.000001000.00000 74 D28 -0.03859 0.03859 0.000001000.00000 75 D29 -0.00004 0.00004 0.000001000.00000 76 D30 0.03811 -0.03811 0.000001000.00000 77 D31 -0.07044 0.07044 0.000001000.00000 78 D32 -0.07248 0.07248 0.000001000.00000 79 D33 0.01269 -0.01269 0.000001000.00000 80 D34 0.01064 -0.01064 0.000001000.00000 81 D35 -0.04876 0.04876 0.000001000.00000 82 D36 -0.05081 0.05081 0.000001000.00000 83 D37 -0.07044 0.07044 0.000001000.00000 84 D38 0.01266 -0.01266 0.000001000.00000 85 D39 -0.04870 0.04870 0.000001000.00000 86 D40 -0.07250 0.07250 0.000001000.00000 87 D41 0.01060 -0.01060 0.000001000.00000 88 D42 -0.05076 0.05076 0.000001000.00000 RFO step: Lambda0=1.739154512D-02 Lambda=-2.24171797D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.04364343 RMS(Int)= 0.00083823 Iteration 2 RMS(Cart)= 0.00076466 RMS(Int)= 0.00031719 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00031719 ClnCor: largest displacement from symmetrization is 3.28D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68353 -0.02253 0.00000 -0.02397 -0.02431 2.65922 R2 6.85360 -0.02470 0.00000 -0.19231 -0.19234 6.66126 R3 2.03724 -0.00284 0.00000 -0.00351 -0.00351 2.03373 R4 2.03180 -0.00606 0.00000 -0.00176 -0.00176 2.03004 R5 2.68323 -0.02273 0.00000 -0.02470 -0.02504 2.65819 R6 2.03396 -0.00057 0.00000 0.00055 0.00055 2.03451 R7 6.85360 -0.02470 0.00000 -0.19291 -0.19234 6.66126 R8 2.03573 -0.00227 0.00000 -0.00305 -0.00285 2.03288 R9 2.03186 -0.00609 0.00000 -0.00180 -0.00180 2.03006 R10 2.68353 -0.02253 0.00000 -0.02393 -0.02431 2.65922 R11 2.03180 -0.00606 0.00000 -0.00176 -0.00176 2.03004 R12 2.03724 -0.00284 0.00000 -0.00351 -0.00351 2.03373 R13 2.68323 -0.02273 0.00000 -0.02474 -0.02504 2.65819 R14 2.03396 -0.00057 0.00000 0.00055 0.00055 2.03451 R15 2.03186 -0.00609 0.00000 -0.00180 -0.00180 2.03006 R16 2.03573 -0.00227 0.00000 -0.00305 -0.00285 2.03288 A1 0.95758 0.00042 0.00000 -0.00855 -0.00878 0.94880 A2 1.95624 0.01029 0.00000 0.03347 0.03321 1.98945 A3 2.22688 -0.00691 0.00000 -0.02637 -0.02683 2.20005 A4 2.18660 0.00611 0.00000 0.02964 0.02952 2.21612 A5 1.63346 0.00011 0.00000 0.01577 0.01585 1.64931 A6 2.09952 -0.00369 0.00000 -0.00903 -0.01000 2.08952 A7 2.20374 0.00868 0.00000 -0.00360 -0.00409 2.19966 A8 1.99904 -0.00248 0.00000 0.00547 0.00558 2.00462 A9 1.99896 -0.00241 0.00000 0.00575 0.00588 2.00484 A10 0.95681 0.00022 0.00000 -0.01040 -0.01060 0.94621 A11 1.95597 0.01041 0.00000 0.03360 0.03340 1.98937 A12 2.22597 -0.00689 0.00000 -0.02664 -0.02693 2.19904 A13 2.18571 0.00623 0.00000 0.02968 0.02973 2.21544 A14 1.63241 0.00020 0.00000 0.01551 0.01569 1.64810 A15 2.10078 -0.00380 0.00000 -0.00868 -0.00978 2.09100 A16 0.95758 0.00042 0.00000 -0.00848 -0.00878 0.94880 A17 1.63346 0.00011 0.00000 0.01576 0.01585 1.64931 A18 2.18660 0.00611 0.00000 0.02962 0.02952 2.21612 A19 2.22688 -0.00691 0.00000 -0.02637 -0.02683 2.20005 A20 1.95624 0.01029 0.00000 0.03348 0.03321 1.98945 A21 2.09952 -0.00369 0.00000 -0.00904 -0.01000 2.08952 A22 2.20374 0.00868 0.00000 -0.00360 -0.00409 2.19966 A23 1.99904 -0.00248 0.00000 0.00548 0.00558 2.00462 A24 1.99896 -0.00241 0.00000 0.00574 0.00588 2.00484 A25 0.95681 0.00022 0.00000 -0.01047 -0.01060 0.94621 A26 1.63241 0.00020 0.00000 0.01552 0.01569 1.64810 A27 2.18571 0.00623 0.00000 0.02970 0.02973 2.21544 A28 2.22597 -0.00689 0.00000 -0.02664 -0.02693 2.19904 A29 1.95597 0.01041 0.00000 0.03359 0.03340 1.98937 A30 2.10078 -0.00380 0.00000 -0.00867 -0.00978 2.09100 D1 1.04701 0.00378 0.00000 -0.02051 -0.02088 1.02613 D2 -1.64580 -0.00515 0.00000 -0.04211 -0.04232 -1.68812 D3 3.11471 0.00533 0.00000 -0.00430 -0.00453 3.11018 D4 0.42190 -0.00360 0.00000 -0.02590 -0.02597 0.39592 D5 -0.06248 -0.00499 0.00000 -0.06810 -0.06791 -0.13038 D6 -2.75529 -0.01392 0.00000 -0.08969 -0.08935 -2.84464 D7 -3.14148 0.00003 0.00000 0.00085 0.00082 -3.14066 D8 0.79076 0.00977 0.00000 0.04533 0.04562 0.83638 D9 -1.50569 0.01054 0.00000 0.02103 0.02086 -1.48483 D10 1.50563 -0.01053 0.00000 -0.02050 -0.02038 1.48524 D11 -0.84532 -0.00079 0.00000 0.02397 0.02442 -0.82090 D12 3.14141 -0.00002 0.00000 -0.00032 -0.00034 3.14107 D13 -0.79074 -0.00976 0.00000 -0.04459 -0.04492 -0.83565 D14 3.14150 -0.00002 0.00000 -0.00011 -0.00012 3.14138 D15 0.84505 0.00074 0.00000 -0.02441 -0.02488 0.82017 D16 -1.04658 -0.00367 0.00000 0.02196 0.02233 -1.02426 D17 -3.11328 -0.00527 0.00000 0.00594 0.00605 -3.10723 D18 0.06123 0.00502 0.00000 0.06727 0.06724 0.12847 D19 1.64624 0.00524 0.00000 0.04349 0.04371 1.68995 D20 -0.42046 0.00365 0.00000 0.02747 0.02743 -0.39303 D21 2.75405 0.01393 0.00000 0.08880 0.08863 2.84268 D22 -3.14148 0.00003 0.00000 0.00085 0.00082 -3.14066 D23 -0.79074 -0.00976 0.00000 -0.04462 -0.04492 -0.83565 D24 1.50563 -0.01053 0.00000 -0.02057 -0.02038 1.48524 D25 -1.50569 0.01054 0.00000 0.02110 0.02086 -1.48483 D26 0.84505 0.00074 0.00000 -0.02438 -0.02488 0.82017 D27 3.14141 -0.00002 0.00000 -0.00032 -0.00034 3.14107 D28 0.79076 0.00977 0.00000 0.04536 0.04562 0.83638 D29 3.14150 -0.00002 0.00000 -0.00011 -0.00012 3.14138 D30 -0.84532 -0.00079 0.00000 0.02394 0.02442 -0.82090 D31 1.04701 0.00378 0.00000 -0.02045 -0.02088 1.02613 D32 -1.64580 -0.00515 0.00000 -0.04204 -0.04232 -1.68812 D33 -0.06248 -0.00499 0.00000 -0.06811 -0.06791 -0.13038 D34 -2.75529 -0.01392 0.00000 -0.08970 -0.08935 -2.84464 D35 3.11471 0.00533 0.00000 -0.00426 -0.00453 3.11018 D36 0.42190 -0.00360 0.00000 -0.02585 -0.02597 0.39592 D37 -1.04658 -0.00367 0.00000 0.02202 0.02233 -1.02426 D38 0.06123 0.00502 0.00000 0.06726 0.06724 0.12847 D39 -3.11328 -0.00527 0.00000 0.00599 0.00605 -3.10723 D40 1.64624 0.00524 0.00000 0.04355 0.04371 1.68995 D41 2.75405 0.01393 0.00000 0.08879 0.08863 2.84268 D42 -0.42046 0.00365 0.00000 0.02752 0.02743 -0.39303 Item Value Threshold Converged? Maximum Force 0.024701 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.114321 0.001800 NO RMS Displacement 0.043696 0.001200 NO Predicted change in Energy=-2.292254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291000 1.210935 -1.407648 2 6 0 1.076279 0.043676 -1.375209 3 6 0 0.596341 -1.273504 -1.259552 4 6 0 0.046092 1.331180 1.050944 5 6 0 -0.434741 0.014078 1.170336 6 6 0 0.349634 -1.153023 1.206506 7 1 0 0.862179 2.120896 -1.470410 8 1 0 2.088107 0.188213 -1.036959 9 1 0 -1.446537 -0.130713 0.832102 10 1 0 1.421897 -1.191711 1.259332 11 1 0 -0.221943 -2.062235 1.268808 12 1 0 -0.781174 1.250331 -1.461589 13 1 0 1.370720 -2.019209 -1.220714 14 1 0 -0.434225 -1.575070 -1.291583 15 1 0 1.076385 1.633540 1.083999 16 1 0 -0.728088 2.077757 1.012466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407200 0.000000 3 C 2.507510 1.406655 0.000000 4 C 2.473684 2.933457 3.524988 0.000000 5 C 2.933457 2.960382 2.936896 1.407200 0.000000 6 C 3.524988 2.936896 2.481295 2.507510 1.406655 7 H 1.076203 2.090394 3.411317 2.765298 3.618594 8 H 2.100706 1.076615 2.100364 3.136166 3.356671 9 H 3.136166 3.356671 3.139162 2.100706 1.076615 10 H 3.763565 2.930263 2.651983 2.881188 2.215616 11 H 4.259128 3.620921 2.772055 3.410949 2.089511 12 H 1.074252 2.216667 2.882379 2.646456 2.928373 13 H 3.410949 2.089511 1.075754 4.259128 3.620921 14 H 2.881188 2.215616 1.074260 3.763565 2.930263 15 H 2.646456 2.928373 3.764781 1.074252 2.216667 16 H 2.765298 3.618594 4.259945 1.076203 2.090394 6 7 8 9 10 6 C 0.000000 7 H 4.259945 0.000000 8 H 3.139162 2.329387 0.000000 9 H 2.100364 3.962509 4.011087 0.000000 10 H 1.074260 4.328758 2.760612 3.088067 0.000000 11 H 1.075754 5.116368 3.964518 2.328330 1.860137 12 H 3.764781 1.859723 3.088880 2.758806 4.268549 13 H 2.772055 4.178687 2.328330 3.964518 2.614957 14 H 2.651983 3.920817 3.088067 2.760612 3.177944 15 H 2.882379 2.609292 2.758806 3.088880 2.851695 16 H 3.411317 2.948811 3.962509 2.329387 3.920817 11 12 13 14 15 11 H 0.000000 12 H 4.329076 0.000000 13 H 2.955697 3.921550 0.000000 14 H 2.614957 2.851695 1.860137 0.000000 15 H 3.921550 3.174491 4.329076 4.268549 0.000000 16 H 4.178687 2.609292 5.116368 4.328758 1.859723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170297 1.225062 -1.253697 2 6 0 -0.440339 1.413176 0.000077 3 6 0 0.170297 1.228904 1.253810 4 6 0 -0.170297 -1.225062 -1.253697 5 6 0 0.440339 -1.413176 0.000077 6 6 0 -0.170297 -1.228904 1.253810 7 1 0 -0.486604 1.391793 -2.089695 8 1 0 -1.512637 1.316865 0.000205 9 1 0 1.512637 -1.316865 0.000205 10 1 0 -1.211557 -1.028087 1.425525 11 1 0 0.486994 -1.395304 2.088990 12 1 0 1.211632 1.025328 -1.426169 13 1 0 -0.486994 1.395304 2.088990 14 1 0 1.211557 1.028087 1.425525 15 1 0 -1.211632 -1.025328 -1.426169 16 1 0 0.486604 -1.391793 -2.089695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2682643 3.2967217 2.1289566 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7442422709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.566727299 A.U. after 13 cycles Convg = 0.6775D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.027493968 -0.020016658 0.033837982 2 6 -0.045346963 -0.005639741 0.010219338 3 6 0.021475662 0.031017198 0.029952485 4 6 -0.021370285 -0.029954118 -0.030784017 5 6 0.045517110 0.004251300 -0.010134483 6 6 -0.027864220 0.021115018 -0.033138546 7 1 -0.010757908 0.004472570 -0.001208721 8 1 0.006233274 -0.000390531 -0.019561411 9 1 -0.006243163 0.000471231 0.019556480 10 1 -0.005115400 0.003856518 0.013099927 11 1 0.010667214 -0.004798618 0.001157918 12 1 0.005109085 -0.003986379 -0.013199120 13 1 -0.009181252 -0.007327196 -0.000416848 14 1 0.004229399 0.003373470 -0.013541788 15 1 -0.004193486 -0.003485130 0.013655741 16 1 0.009346966 0.007041065 0.000505065 ------------------------------------------------------------------- Cartesian Forces: Max 0.045517110 RMS 0.018189366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020118689 RMS 0.006726489 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00446 0.00808 0.00936 0.01577 0.01705 Eigenvalues --- 0.01710 0.02287 0.02313 0.02322 0.02334 Eigenvalues --- 0.02835 0.02889 0.03139 0.03577 0.06412 Eigenvalues --- 0.06751 0.09917 0.10117 0.10186 0.11658 Eigenvalues --- 0.11808 0.12534 0.13505 0.13686 0.14863 Eigenvalues --- 0.14879 0.17701 0.21601 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36056 0.36056 0.36057 Eigenvalues --- 0.36065 0.36338 0.36367 0.36382 0.38070 Eigenvalues --- 0.39971 0.399761000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D10 D30 1 0.23012 0.23012 0.22278 0.22278 0.22176 D11 D9 D25 D15 D26 1 0.22176 0.22161 0.22161 0.21816 0.21816 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03854 -0.03854 0.00000 0.01710 2 R2 -0.65853 0.65853 -0.01632 0.00808 3 R3 0.00173 -0.00173 0.00000 0.00936 4 R4 0.00143 -0.00143 0.00669 0.01577 5 R5 -0.03868 0.03868 0.00000 0.01705 6 R6 0.00000 0.00000 0.00033 0.00446 7 R7 0.65853 -0.65853 0.00286 0.02287 8 R8 -0.00173 0.00173 0.00000 0.02313 9 R9 -0.00143 0.00143 0.00000 0.02322 10 R10 -0.03854 0.03854 0.00123 0.02334 11 R11 -0.00143 0.00143 0.00000 0.02835 12 R12 -0.00173 0.00173 0.00073 0.02889 13 R13 0.03868 -0.03868 0.00000 0.03139 14 R14 0.00000 0.00000 -0.00007 0.03577 15 R15 0.00143 -0.00143 0.00298 0.06412 16 R16 0.00173 -0.00173 -0.01714 0.06751 17 A1 0.07760 -0.07760 0.00771 0.09917 18 A2 0.00801 -0.00801 0.00000 0.10117 19 A3 0.00128 -0.00128 0.00000 0.10186 20 A4 -0.01981 0.01981 0.00000 0.11658 21 A5 -0.00127 0.00127 -0.00019 0.11808 22 A6 -0.01445 0.01445 0.00000 0.12534 23 A7 0.00012 -0.00012 -0.00290 0.13505 24 A8 0.00826 -0.00826 0.00000 0.13686 25 A9 -0.00837 0.00837 0.00000 0.14863 26 A10 -0.07764 0.07764 0.00001 0.14879 27 A11 -0.00806 0.00806 0.00012 0.17701 28 A12 -0.00144 0.00144 0.00465 0.21601 29 A13 0.01977 -0.01977 0.00000 0.36030 30 A14 0.00136 -0.00136 -0.00002 0.36030 31 A15 0.01441 -0.01441 0.00000 0.36030 32 A16 -0.07760 0.07760 -0.00218 0.36052 33 A17 0.00127 -0.00127 0.00000 0.36056 34 A18 0.01981 -0.01981 -0.00156 0.36056 35 A19 -0.00128 0.00128 0.00000 0.36057 36 A20 -0.00801 0.00801 -0.00188 0.36065 37 A21 0.01445 -0.01445 0.01344 0.36338 38 A22 -0.00012 0.00012 0.00000 0.36367 39 A23 -0.00826 0.00826 -0.00951 0.36382 40 A24 0.00837 -0.00837 0.00000 0.38070 41 A25 0.07764 -0.07764 0.00000 0.39971 42 A26 -0.00136 0.00136 0.00009 0.39976 43 A27 -0.01977 0.01977 0.000001000.00000 44 A28 0.00144 -0.00144 0.000001000.00000 45 A29 0.00806 -0.00806 0.000001000.00000 46 A30 -0.01441 0.01441 0.000001000.00000 47 D1 0.07089 -0.07089 0.000001000.00000 48 D2 0.07264 -0.07264 0.000001000.00000 49 D3 0.05012 -0.05012 0.000001000.00000 50 D4 0.05187 -0.05187 0.000001000.00000 51 D5 -0.01176 0.01176 0.000001000.00000 52 D6 -0.01001 0.01001 0.000001000.00000 53 D7 -0.00018 0.00018 0.000001000.00000 54 D8 0.03918 -0.03918 0.000001000.00000 55 D9 0.07807 -0.07807 0.000001000.00000 56 D10 -0.07826 0.07826 0.000001000.00000 57 D11 -0.03891 0.03891 0.000001000.00000 58 D12 -0.00002 0.00002 0.000001000.00000 59 D13 -0.03930 0.03930 0.000001000.00000 60 D14 0.00006 -0.00006 0.000001000.00000 61 D15 0.03895 -0.03895 0.000001000.00000 62 D16 0.07098 -0.07098 0.000001000.00000 63 D17 0.05003 -0.05003 0.000001000.00000 64 D18 -0.01175 0.01175 0.000001000.00000 65 D19 0.07273 -0.07273 0.000001000.00000 66 D20 0.05178 -0.05178 0.000001000.00000 67 D21 -0.00999 0.00999 0.000001000.00000 68 D22 0.00018 -0.00018 0.000001000.00000 69 D23 0.03930 -0.03930 0.000001000.00000 70 D24 0.07826 -0.07826 0.000001000.00000 71 D25 -0.07807 0.07807 0.000001000.00000 72 D26 -0.03895 0.03895 0.000001000.00000 73 D27 0.00002 -0.00002 0.000001000.00000 74 D28 -0.03918 0.03918 0.000001000.00000 75 D29 -0.00006 0.00006 0.000001000.00000 76 D30 0.03891 -0.03891 0.000001000.00000 77 D31 -0.07089 0.07089 0.000001000.00000 78 D32 -0.07264 0.07264 0.000001000.00000 79 D33 0.01176 -0.01176 0.000001000.00000 80 D34 0.01001 -0.01001 0.000001000.00000 81 D35 -0.05012 0.05012 0.000001000.00000 82 D36 -0.05187 0.05187 0.000001000.00000 83 D37 -0.07098 0.07098 0.000001000.00000 84 D38 0.01175 -0.01175 0.000001000.00000 85 D39 -0.05003 0.05003 0.000001000.00000 86 D40 -0.07273 0.07273 0.000001000.00000 87 D41 0.00999 -0.00999 0.000001000.00000 88 D42 -0.05178 0.05178 0.000001000.00000 RFO step: Lambda0=1.709948025D-02 Lambda=-1.71503459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.03835948 RMS(Int)= 0.00126280 Iteration 2 RMS(Cart)= 0.00112654 RMS(Int)= 0.00057834 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00057834 ClnCor: largest displacement from symmetrization is 1.12D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65922 -0.01564 0.00000 -0.01776 -0.01806 2.64116 R2 6.66126 -0.02012 0.00000 -0.18760 -0.18633 6.47493 R3 2.03373 -0.00186 0.00000 -0.00247 -0.00247 2.03126 R4 2.03004 -0.00458 0.00000 -0.00155 -0.00155 2.02850 R5 2.65819 -0.01643 0.00000 -0.02085 -0.02115 2.63704 R6 2.03451 -0.00034 0.00000 0.00097 0.00097 2.03547 R7 6.66126 -0.02012 0.00000 -0.18554 -0.18633 6.47493 R8 2.03288 -0.00154 0.00000 -0.00227 -0.00297 2.02991 R9 2.03006 -0.00460 0.00000 -0.00158 -0.00159 2.02847 R10 2.65922 -0.01564 0.00000 -0.01788 -0.01806 2.64116 R11 2.03004 -0.00458 0.00000 -0.00155 -0.00155 2.02850 R12 2.03373 -0.00186 0.00000 -0.00248 -0.00247 2.03126 R13 2.65819 -0.01643 0.00000 -0.02073 -0.02115 2.63704 R14 2.03451 -0.00034 0.00000 0.00097 0.00097 2.03547 R15 2.03006 -0.00460 0.00000 -0.00157 -0.00159 2.02847 R16 2.03288 -0.00154 0.00000 -0.00226 -0.00297 2.02991 A1 0.94880 0.00103 0.00000 0.00427 0.00412 0.95292 A2 1.98945 0.00795 0.00000 0.03209 0.03105 2.02050 A3 2.20005 -0.00546 0.00000 -0.02746 -0.02869 2.17136 A4 2.21612 0.00576 0.00000 0.04506 0.04451 2.26063 A5 1.64931 -0.00001 0.00000 0.01704 0.01716 1.66647 A6 2.08952 -0.00331 0.00000 -0.01314 -0.01509 2.07443 A7 2.19966 0.00526 0.00000 -0.00813 -0.00855 2.19111 A8 2.00462 -0.00140 0.00000 0.00617 0.00630 2.01092 A9 2.00484 -0.00128 0.00000 0.00661 0.00677 2.01161 A10 0.94621 0.00045 0.00000 -0.00241 -0.00249 0.94371 A11 1.98937 0.00824 0.00000 0.03265 0.03181 2.02119 A12 2.19904 -0.00552 0.00000 -0.02686 -0.02815 2.17089 A13 2.21544 0.00598 0.00000 0.04547 0.04460 2.26005 A14 1.64810 0.00010 0.00000 0.01662 0.01596 1.66405 A15 2.09100 -0.00348 0.00000 -0.01316 -0.01438 2.07662 A16 0.94880 0.00103 0.00000 0.00403 0.00412 0.95292 A17 1.64931 -0.00001 0.00000 0.01705 0.01716 1.66647 A18 2.21612 0.00576 0.00000 0.04512 0.04451 2.26063 A19 2.20005 -0.00546 0.00000 -0.02746 -0.02869 2.17136 A20 1.98945 0.00795 0.00000 0.03207 0.03105 2.02050 A21 2.08952 -0.00331 0.00000 -0.01309 -0.01509 2.07443 A22 2.19966 0.00526 0.00000 -0.00813 -0.00855 2.19111 A23 2.00462 -0.00140 0.00000 0.00614 0.00630 2.01092 A24 2.00484 -0.00128 0.00000 0.00664 0.00677 2.01161 A25 0.94621 0.00045 0.00000 -0.00217 -0.00249 0.94371 A26 1.64810 0.00010 0.00000 0.01661 0.01596 1.66405 A27 2.21544 0.00598 0.00000 0.04540 0.04460 2.26005 A28 2.19904 -0.00552 0.00000 -0.02685 -0.02815 2.17089 A29 1.98937 0.00824 0.00000 0.03267 0.03181 2.02119 A30 2.09100 -0.00348 0.00000 -0.01320 -0.01438 2.07662 D1 1.02613 0.00163 0.00000 -0.03983 -0.04039 0.98574 D2 -1.68812 -0.00494 0.00000 -0.05456 -0.05500 -1.74312 D3 3.11018 0.00431 0.00000 -0.00208 -0.00222 3.10796 D4 0.39592 -0.00227 0.00000 -0.01681 -0.01682 0.37910 D5 -0.13038 -0.00552 0.00000 -0.10311 -0.10271 -0.23309 D6 -2.84464 -0.01209 0.00000 -0.11784 -0.11731 -2.96195 D7 -3.14066 0.00006 0.00000 0.00287 0.00297 -3.13769 D8 0.83638 0.00784 0.00000 0.05289 0.05332 0.88970 D9 -1.48483 0.00808 0.00000 0.01763 0.01755 -1.46728 D10 1.48524 -0.00811 0.00000 -0.01593 -0.01576 1.46949 D11 -0.82090 -0.00033 0.00000 0.03408 0.03459 -0.78631 D12 3.14107 -0.00009 0.00000 -0.00117 -0.00117 3.13990 D13 -0.83565 -0.00782 0.00000 -0.05159 -0.05192 -0.88758 D14 3.14138 -0.00004 0.00000 -0.00158 -0.00157 3.13981 D15 0.82017 0.00019 0.00000 -0.03683 -0.03734 0.78283 D16 -1.02426 -0.00133 0.00000 0.04514 0.04564 -0.97862 D17 -3.10723 -0.00403 0.00000 0.00797 0.00865 -3.09859 D18 0.12847 0.00547 0.00000 0.09992 0.09917 0.22764 D19 1.68995 0.00522 0.00000 0.05978 0.06015 1.75010 D20 -0.39303 0.00252 0.00000 0.02262 0.02316 -0.36987 D21 2.84268 0.01202 0.00000 0.11457 0.11368 2.95636 D22 -3.14066 0.00006 0.00000 0.00287 0.00297 -3.13769 D23 -0.83565 -0.00782 0.00000 -0.05147 -0.05192 -0.88758 D24 1.48524 -0.00811 0.00000 -0.01569 -0.01576 1.46949 D25 -1.48483 0.00808 0.00000 0.01739 0.01755 -1.46728 D26 0.82017 0.00019 0.00000 -0.03695 -0.03734 0.78283 D27 3.14107 -0.00009 0.00000 -0.00117 -0.00117 3.13990 D28 0.83638 0.00784 0.00000 0.05276 0.05332 0.88970 D29 3.14138 -0.00004 0.00000 -0.00158 -0.00157 3.13981 D30 -0.82090 -0.00033 0.00000 0.03421 0.03459 -0.78631 D31 1.02613 0.00163 0.00000 -0.04005 -0.04039 0.98574 D32 -1.68812 -0.00494 0.00000 -0.05479 -0.05500 -1.74312 D33 -0.13038 -0.00552 0.00000 -0.10307 -0.10271 -0.23309 D34 -2.84464 -0.01209 0.00000 -0.11781 -0.11731 -2.96195 D35 3.11018 0.00431 0.00000 -0.00224 -0.00222 3.10796 D36 0.39592 -0.00227 0.00000 -0.01698 -0.01682 0.37910 D37 -1.02426 -0.00133 0.00000 0.04492 0.04564 -0.97862 D38 0.12847 0.00547 0.00000 0.09996 0.09917 0.22764 D39 -3.10723 -0.00403 0.00000 0.00782 0.00865 -3.09859 D40 1.68995 0.00522 0.00000 0.05955 0.06015 1.75010 D41 2.84268 0.01202 0.00000 0.11460 0.11368 2.95636 D42 -0.39303 0.00252 0.00000 0.02245 0.02316 -0.36987 Item Value Threshold Converged? Maximum Force 0.020119 0.000450 NO RMS Force 0.006726 0.000300 NO Maximum Displacement 0.121163 0.001800 NO RMS Displacement 0.038455 0.001200 NO Predicted change in Energy=-2.075044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289907 1.202539 -1.343531 2 6 0 1.073668 0.045343 -1.338675 3 6 0 0.594260 -1.258516 -1.206624 4 6 0 0.050115 1.315663 0.988288 5 6 0 -0.432071 0.011929 1.133832 6 6 0 0.348827 -1.144437 1.152138 7 1 0 0.826934 2.130276 -1.422929 8 1 0 2.101568 0.188473 -1.050342 9 1 0 -1.459861 -0.132096 0.845554 10 1 0 1.417155 -1.152860 1.256228 11 1 0 -0.189167 -2.070784 1.231586 12 1 0 -0.778117 1.211368 -1.450802 13 1 0 1.340420 -2.030862 -1.182257 14 1 0 -0.439015 -1.536135 -1.293233 15 1 0 1.082950 1.593981 1.078010 16 1 0 -0.695441 2.089574 0.963690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.483579 1.395464 0.000000 4 C 2.346845 2.841854 3.426388 0.000000 5 C 2.841854 2.895110 2.853966 1.397644 0.000000 6 C 3.426388 2.853966 2.374239 2.483579 1.395464 7 H 1.074894 2.101172 3.403651 2.661017 3.550988 8 H 2.096761 1.077126 2.095276 3.104035 3.349793 9 H 3.104035 3.349793 3.114430 2.096761 1.077126 10 H 3.684745 2.878749 2.598839 2.834466 2.188915 11 H 4.192301 3.560757 2.686709 3.403597 2.099108 12 H 1.073434 2.191185 2.836083 2.577985 2.870320 13 H 3.403597 2.099108 1.074183 4.192301 3.560757 14 H 2.834466 2.188915 1.073420 3.684745 2.878749 15 H 2.577985 2.870320 3.687155 1.073434 2.191185 16 H 2.661017 3.550988 4.193245 1.074894 2.101172 6 7 8 9 10 6 C 0.000000 7 H 4.193245 0.000000 8 H 3.114430 2.352469 0.000000 9 H 2.095276 3.936213 4.047341 0.000000 10 H 1.073420 4.278461 2.754608 3.080233 0.000000 11 H 1.074183 5.072260 3.944478 2.349936 1.850260 12 H 3.687155 1.849692 3.082088 2.746438 4.211509 13 H 2.686709 4.199603 2.349936 3.944478 2.592872 14 H 2.598839 3.880982 3.080233 2.754608 3.176794 15 H 2.836083 2.570575 2.746438 3.082088 2.772831 16 H 3.403651 2.831118 3.936213 2.352469 3.880982 11 12 13 14 15 11 H 0.000000 12 H 4.279555 0.000000 13 H 2.857948 3.882315 0.000000 14 H 2.592872 2.772831 1.850260 0.000000 15 H 3.882315 3.163046 4.279555 4.211509 0.000000 16 H 4.199603 2.570575 5.072260 4.278461 1.849692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122610 1.166999 -1.241755 2 6 0 -0.487799 1.362889 0.000193 3 6 0 0.122610 1.180771 1.241786 4 6 0 -0.122610 -1.166999 -1.241755 5 6 0 0.487799 -1.362889 0.000193 6 6 0 -0.122610 -1.180771 1.241786 7 1 0 -0.504888 1.322458 -2.100520 8 1 0 -1.562204 1.286375 0.000645 9 1 0 1.562204 -1.286375 0.000645 10 1 0 -1.179797 -1.063524 1.386142 11 1 0 0.505634 -1.336525 2.099059 12 1 0 1.180081 1.052912 -1.386668 13 1 0 -0.505634 1.336525 2.099059 14 1 0 1.179797 1.063524 1.386142 15 1 0 -1.180081 -1.052912 -1.386668 16 1 0 0.504888 -1.322458 -2.100520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393081 3.5170352 2.2331572 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0958810260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.587058111 A.U. after 12 cycles Convg = 0.2034D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.017939576 -0.013724411 0.030058597 2 6 -0.027879541 -0.005745366 0.005540407 3 6 0.014751063 0.024181895 0.024194155 4 6 -0.013666925 -0.021141477 -0.027927768 5 6 0.028521277 0.000508644 -0.005220365 6 6 -0.019778108 0.016840036 -0.026701211 7 1 -0.007961450 0.003251626 -0.001736687 8 1 0.004234550 -0.000345756 -0.016027017 9 1 -0.004262171 0.000571152 0.016013242 10 1 -0.004031576 0.002303130 0.010220731 11 1 0.007789961 -0.003765650 0.001272719 12 1 0.004066175 -0.002453013 -0.010804610 13 1 -0.006635649 -0.005653823 -0.000697048 14 1 0.003508908 0.001961971 -0.010481393 15 1 -0.003515013 -0.002044605 0.011079482 16 1 0.006918924 0.005255646 0.001216765 ------------------------------------------------------------------- Cartesian Forces: Max 0.030058597 RMS 0.013441357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015025271 RMS 0.004928473 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00451 0.00913 0.00917 0.01565 0.01677 Eigenvalues --- 0.01704 0.02258 0.02269 0.02281 0.02328 Eigenvalues --- 0.02715 0.02803 0.03133 0.03561 0.06202 Eigenvalues --- 0.07001 0.09605 0.09881 0.09950 0.11658 Eigenvalues --- 0.11952 0.12417 0.13393 0.13664 0.14904 Eigenvalues --- 0.14920 0.17785 0.21526 0.36030 0.36030 Eigenvalues --- 0.36030 0.36053 0.36056 0.36056 0.36057 Eigenvalues --- 0.36059 0.36274 0.36367 0.36373 0.38046 Eigenvalues --- 0.39971 0.400241000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D24 1 0.23218 0.23218 0.22450 0.22450 0.22397 D10 D9 D25 D15 D26 1 0.22397 0.22037 0.22037 0.21503 0.21503 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03713 -0.03713 0.00000 0.01677 2 R2 -0.65833 0.65833 -0.01336 0.00913 3 R3 0.00173 -0.00173 0.00000 0.00917 4 R4 0.00143 -0.00143 0.00481 0.01565 5 R5 -0.03767 0.03767 0.00078 0.00451 6 R6 0.00000 0.00000 0.00000 0.01704 7 R7 0.65833 -0.65833 0.00000 0.02258 8 R8 -0.00173 0.00173 -0.00070 0.02269 9 R9 -0.00143 0.00143 0.00000 0.02281 10 R10 -0.03713 0.03713 -0.00234 0.02328 11 R11 -0.00143 0.00143 0.00000 0.02715 12 R12 -0.00173 0.00173 0.00045 0.02803 13 R13 0.03767 -0.03767 0.00000 0.03133 14 R14 0.00000 0.00000 -0.00030 0.03561 15 R15 0.00143 -0.00143 0.00295 0.06202 16 R16 0.00173 -0.00173 -0.01285 0.07001 17 A1 0.07646 -0.07646 0.00497 0.09605 18 A2 0.00652 -0.00652 0.00000 0.09881 19 A3 -0.00231 0.00231 0.00000 0.09950 20 A4 -0.02011 0.02011 0.00021 0.11658 21 A5 0.00191 -0.00191 0.00000 0.11952 22 A6 -0.01468 0.01468 0.00000 0.12417 23 A7 0.00043 -0.00043 -0.00203 0.13393 24 A8 0.00769 -0.00769 0.00000 0.13664 25 A9 -0.00810 0.00810 0.00000 0.14904 26 A10 -0.07655 0.07655 -0.00004 0.14920 27 A11 -0.00661 0.00661 -0.00071 0.17785 28 A12 0.00183 -0.00183 0.00230 0.21526 29 A13 0.02002 -0.02002 0.00000 0.36030 30 A14 -0.00154 0.00154 -0.00008 0.36030 31 A15 0.01446 -0.01446 0.00000 0.36030 32 A16 -0.07646 0.07646 0.00009 0.36053 33 A17 -0.00191 0.00191 0.00000 0.36056 34 A18 0.02011 -0.02011 -0.00079 0.36056 35 A19 0.00231 -0.00231 0.00000 0.36057 36 A20 -0.00652 0.00652 -0.00028 0.36059 37 A21 0.01468 -0.01468 -0.01048 0.36274 38 A22 -0.00043 0.00043 0.00000 0.36367 39 A23 -0.00769 0.00769 -0.00243 0.36373 40 A24 0.00810 -0.00810 0.00000 0.38046 41 A25 0.07655 -0.07655 0.00000 0.39971 42 A26 0.00154 -0.00154 0.00090 0.40024 43 A27 -0.02002 0.02002 0.000001000.00000 44 A28 -0.00183 0.00183 0.000001000.00000 45 A29 0.00661 -0.00661 0.000001000.00000 46 A30 -0.01446 0.01446 0.000001000.00000 47 D1 0.06984 -0.06984 0.000001000.00000 48 D2 0.07148 -0.07148 0.000001000.00000 49 D3 0.05143 -0.05143 0.000001000.00000 50 D4 0.05307 -0.05307 0.000001000.00000 51 D5 -0.01125 0.01125 0.000001000.00000 52 D6 -0.00961 0.00961 0.000001000.00000 53 D7 -0.00063 0.00063 0.000001000.00000 54 D8 0.03920 -0.03920 0.000001000.00000 55 D9 0.07973 -0.07973 0.000001000.00000 56 D10 -0.08034 0.08034 0.000001000.00000 57 D11 -0.04051 0.04051 0.000001000.00000 58 D12 0.00003 -0.00003 0.000001000.00000 59 D13 -0.03970 0.03970 0.000001000.00000 60 D14 0.00013 -0.00013 0.000001000.00000 61 D15 0.04066 -0.04066 0.000001000.00000 62 D16 0.07028 -0.07028 0.000001000.00000 63 D17 0.05122 -0.05122 0.000001000.00000 64 D18 -0.01131 0.01131 0.000001000.00000 65 D19 0.07190 -0.07190 0.000001000.00000 66 D20 0.05284 -0.05284 0.000001000.00000 67 D21 -0.00970 0.00970 0.000001000.00000 68 D22 0.00063 -0.00063 0.000001000.00000 69 D23 0.03970 -0.03970 0.000001000.00000 70 D24 0.08034 -0.08034 0.000001000.00000 71 D25 -0.07973 0.07973 0.000001000.00000 72 D26 -0.04066 0.04066 0.000001000.00000 73 D27 -0.00003 0.00003 0.000001000.00000 74 D28 -0.03920 0.03920 0.000001000.00000 75 D29 -0.00013 0.00013 0.000001000.00000 76 D30 0.04051 -0.04051 0.000001000.00000 77 D31 -0.06984 0.06984 0.000001000.00000 78 D32 -0.07148 0.07148 0.000001000.00000 79 D33 0.01125 -0.01125 0.000001000.00000 80 D34 0.00961 -0.00961 0.000001000.00000 81 D35 -0.05143 0.05143 0.000001000.00000 82 D36 -0.05307 0.05307 0.000001000.00000 83 D37 -0.07028 0.07028 0.000001000.00000 84 D38 0.01131 -0.01131 0.000001000.00000 85 D39 -0.05122 0.05122 0.000001000.00000 86 D40 -0.07190 0.07190 0.000001000.00000 87 D41 0.00970 -0.00970 0.000001000.00000 88 D42 -0.05284 0.05284 0.000001000.00000 RFO step: Lambda0=1.677290210D-02 Lambda=-1.21564593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.03955771 RMS(Int)= 0.00164980 Iteration 2 RMS(Cart)= 0.00169774 RMS(Int)= 0.00077735 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00077734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077734 ClnCor: largest displacement from symmetrization is 7.87D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64116 -0.00858 0.00000 -0.00595 -0.00612 2.63505 R2 6.47493 -0.01503 0.00000 -0.18289 -0.18204 6.29289 R3 2.03126 -0.00104 0.00000 -0.00130 -0.00130 2.02996 R4 2.02850 -0.00299 0.00000 -0.00023 -0.00023 2.02827 R5 2.63704 -0.01174 0.00000 -0.01818 -0.01835 2.61870 R6 2.03547 -0.00030 0.00000 0.00078 0.00078 2.03625 R7 6.47493 -0.01503 0.00000 -0.18146 -0.18204 6.29289 R8 2.02991 -0.00056 0.00000 -0.00083 -0.00133 2.02858 R9 2.02847 -0.00304 0.00000 -0.00043 -0.00045 2.02802 R10 2.64116 -0.00858 0.00000 -0.00603 -0.00612 2.63505 R11 2.02850 -0.00299 0.00000 -0.00023 -0.00023 2.02827 R12 2.03126 -0.00104 0.00000 -0.00130 -0.00130 2.02996 R13 2.63704 -0.01174 0.00000 -0.01810 -0.01835 2.61870 R14 2.03547 -0.00030 0.00000 0.00078 0.00078 2.03625 R15 2.02847 -0.00304 0.00000 -0.00042 -0.00045 2.02802 R16 2.02991 -0.00056 0.00000 -0.00083 -0.00133 2.02858 A1 0.95292 0.00239 0.00000 0.02611 0.02585 0.97877 A2 2.02050 0.00500 0.00000 0.02354 0.02122 2.04172 A3 2.17136 -0.00396 0.00000 -0.02799 -0.03020 2.14115 A4 2.26063 0.00475 0.00000 0.05520 0.05434 2.31497 A5 1.66647 -0.00053 0.00000 0.01233 0.01291 1.67939 A6 2.07443 -0.00255 0.00000 -0.01797 -0.02069 2.05374 A7 2.19111 0.00204 0.00000 -0.01423 -0.01445 2.17666 A8 2.01092 -0.00044 0.00000 0.00672 0.00678 2.01770 A9 2.01161 -0.00004 0.00000 0.00842 0.00856 2.02017 A10 0.94371 0.00014 0.00000 -0.00129 -0.00124 0.94247 A11 2.02119 0.00614 0.00000 0.02656 0.02573 2.04692 A12 2.17089 -0.00435 0.00000 -0.02366 -0.02469 2.14620 A13 2.26005 0.00546 0.00000 0.05534 0.05461 2.31466 A14 1.66405 -0.00035 0.00000 0.00816 0.00733 1.67138 A15 2.07662 -0.00295 0.00000 -0.01697 -0.01823 2.05838 A16 0.95292 0.00239 0.00000 0.02594 0.02585 0.97877 A17 1.66647 -0.00053 0.00000 0.01233 0.01291 1.67939 A18 2.26063 0.00475 0.00000 0.05525 0.05434 2.31497 A19 2.17136 -0.00396 0.00000 -0.02798 -0.03020 2.14115 A20 2.02050 0.00500 0.00000 0.02352 0.02122 2.04172 A21 2.07443 -0.00255 0.00000 -0.01794 -0.02069 2.05374 A22 2.19111 0.00204 0.00000 -0.01423 -0.01445 2.17666 A23 2.01092 -0.00044 0.00000 0.00671 0.00678 2.01770 A24 2.01161 -0.00004 0.00000 0.00843 0.00856 2.02017 A25 0.94371 0.00014 0.00000 -0.00112 -0.00124 0.94247 A26 1.66405 -0.00035 0.00000 0.00817 0.00733 1.67138 A27 2.26005 0.00546 0.00000 0.05530 0.05461 2.31466 A28 2.17089 -0.00435 0.00000 -0.02366 -0.02469 2.14620 A29 2.02119 0.00614 0.00000 0.02658 0.02573 2.04692 A30 2.07662 -0.00295 0.00000 -0.01701 -0.01823 2.05838 D1 0.98574 0.00013 0.00000 -0.05525 -0.05592 0.92982 D2 -1.74312 -0.00422 0.00000 -0.06031 -0.06092 -1.80404 D3 3.10796 0.00360 0.00000 0.00358 0.00355 3.11151 D4 0.37910 -0.00074 0.00000 -0.00148 -0.00145 0.37765 D5 -0.23309 -0.00541 0.00000 -0.12880 -0.12803 -0.36112 D6 -2.96195 -0.00975 0.00000 -0.13386 -0.13303 -3.09498 D7 -3.13769 0.00019 0.00000 0.01300 0.01310 -3.12459 D8 0.88970 0.00570 0.00000 0.05076 0.05119 0.94088 D9 -1.46728 0.00566 0.00000 0.01491 0.01498 -1.45230 D10 1.46949 -0.00583 0.00000 -0.00596 -0.00604 1.46344 D11 -0.78631 -0.00033 0.00000 0.03180 0.03204 -0.75427 D12 3.13990 -0.00036 0.00000 -0.00405 -0.00416 3.13574 D13 -0.88758 -0.00562 0.00000 -0.04565 -0.04601 -0.93358 D14 3.13981 -0.00012 0.00000 -0.00789 -0.00792 3.13189 D15 0.78283 -0.00015 0.00000 -0.04374 -0.04412 0.73871 D16 -0.97862 0.00098 0.00000 0.07762 0.07806 -0.90055 D17 -3.09859 -0.00241 0.00000 0.02381 0.02431 -3.07427 D18 0.22764 0.00507 0.00000 0.11387 0.11338 0.34102 D19 1.75010 0.00524 0.00000 0.08234 0.08269 1.83280 D20 -0.36987 0.00185 0.00000 0.02852 0.02894 -0.34093 D21 2.95636 0.00933 0.00000 0.11858 0.11800 3.07437 D22 -3.13769 0.00019 0.00000 0.01300 0.01310 -3.12459 D23 -0.88758 -0.00562 0.00000 -0.04557 -0.04601 -0.93358 D24 1.46949 -0.00583 0.00000 -0.00579 -0.00604 1.46344 D25 -1.46728 0.00566 0.00000 0.01474 0.01498 -1.45230 D26 0.78283 -0.00015 0.00000 -0.04383 -0.04412 0.73871 D27 3.13990 -0.00036 0.00000 -0.00405 -0.00416 3.13574 D28 0.88970 0.00570 0.00000 0.05068 0.05119 0.94088 D29 3.13981 -0.00012 0.00000 -0.00789 -0.00792 3.13189 D30 -0.78631 -0.00033 0.00000 0.03189 0.03204 -0.75427 D31 0.98574 0.00013 0.00000 -0.05540 -0.05592 0.92982 D32 -1.74312 -0.00422 0.00000 -0.06047 -0.06092 -1.80404 D33 -0.23309 -0.00541 0.00000 -0.12877 -0.12803 -0.36112 D34 -2.96195 -0.00975 0.00000 -0.13384 -0.13303 -3.09498 D35 3.10796 0.00360 0.00000 0.00347 0.00355 3.11151 D36 0.37910 -0.00074 0.00000 -0.00160 -0.00145 0.37765 D37 -0.97862 0.00098 0.00000 0.07747 0.07806 -0.90055 D38 0.22764 0.00507 0.00000 0.11389 0.11338 0.34102 D39 -3.09859 -0.00241 0.00000 0.02370 0.02431 -3.07427 D40 1.75010 0.00524 0.00000 0.08218 0.08269 1.83280 D41 2.95636 0.00933 0.00000 0.11860 0.11800 3.07437 D42 -0.36987 0.00185 0.00000 0.02840 0.02894 -0.34093 Item Value Threshold Converged? Maximum Force 0.015025 0.000450 NO RMS Force 0.004928 0.000300 NO Maximum Displacement 0.152909 0.001800 NO RMS Displacement 0.039527 0.001200 NO Predicted change in Energy=-1.665951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293639 1.197164 -1.262615 2 6 0 1.080854 0.047487 -1.316518 3 6 0 0.602184 -1.244390 -1.167372 4 6 0 0.048976 1.299880 0.908665 5 6 0 -0.439234 0.009607 1.111685 6 6 0 0.338314 -1.137446 1.111595 7 1 0 0.799165 2.139302 -1.366269 8 1 0 2.125985 0.187917 -1.095010 9 1 0 -1.484081 -0.133146 0.890320 10 1 0 1.401413 -1.122345 1.257590 11 1 0 -0.170513 -2.076769 1.217048 12 1 0 -0.767666 1.180805 -1.421885 13 1 0 1.323542 -2.039371 -1.166833 14 1 0 -0.431059 -1.503120 -1.298477 15 1 0 1.080586 1.558560 1.053126 16 1 0 -0.669830 2.098151 0.905955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394406 0.000000 3 C 2.462815 1.385754 0.000000 4 C 2.187434 2.754033 3.330056 0.000000 5 C 2.754033 2.865008 2.801992 1.394406 0.000000 6 C 3.330056 2.801992 2.296683 2.462815 1.385754 7 H 1.074209 2.111282 3.395251 2.538256 3.494209 8 H 2.098610 1.077537 2.092536 3.092757 3.388459 9 H 3.092757 3.388459 3.133921 2.098610 1.077537 10 H 3.599822 2.845575 2.556189 2.796071 2.165777 11 H 4.133135 3.535157 2.641093 3.397798 2.106248 12 H 1.073314 2.170838 2.796933 2.472357 2.810436 13 H 3.397798 2.106248 1.073477 4.133135 3.535157 14 H 2.796071 2.165777 1.073183 3.599822 2.845575 15 H 2.472357 2.810436 3.607769 1.073314 2.170838 16 H 2.538256 3.494209 4.133918 1.074209 2.111282 6 7 8 9 10 6 C 0.000000 7 H 4.133918 0.000000 8 H 3.133921 2.375276 0.000000 9 H 2.092536 3.933120 4.132457 0.000000 10 H 1.073183 4.229147 2.788641 3.072374 0.000000 11 H 1.073477 5.038756 3.968415 2.368520 1.839435 12 H 3.607769 1.837599 3.076669 2.754271 4.145961 13 H 2.641093 4.216165 2.368520 3.968415 2.593227 14 H 2.556189 3.845164 3.072374 2.788641 3.168032 15 H 2.796933 2.503983 2.754271 3.076669 2.707764 16 H 3.395251 2.706038 3.933120 2.375276 3.845164 11 12 13 14 15 11 H 0.000000 12 H 4.234660 0.000000 13 H 2.813625 3.848082 0.000000 14 H 2.593227 2.707764 1.839435 0.000000 15 H 3.848082 3.111979 4.234660 4.145961 0.000000 16 H 4.216165 2.503983 5.038756 4.229147 1.837599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070790 1.091424 -1.231127 2 6 0 -0.539653 1.326967 0.000233 3 6 0 0.070790 1.146157 1.231079 4 6 0 -0.070790 -1.091424 -1.231127 5 6 0 0.539653 -1.326967 0.000233 6 6 0 -0.070790 -1.146157 1.231079 7 1 0 -0.528098 1.245702 -2.109453 8 1 0 -1.616448 1.287010 0.001405 9 1 0 1.616448 -1.287010 0.001405 10 1 0 -1.136066 -1.103839 1.354031 11 1 0 0.530653 -1.302892 2.106324 12 1 0 1.136723 1.062527 -1.353418 13 1 0 -0.530653 1.302892 2.106324 14 1 0 1.136066 1.103839 1.354031 15 1 0 -1.136723 -1.062527 -1.353418 16 1 0 0.528098 -1.245702 -2.109453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4121954 3.7206857 2.3247981 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0730381762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.603650506 A.U. after 12 cycles Convg = 0.2237D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005865884 -0.004909077 0.029332937 2 6 -0.012364745 -0.012940769 0.003395181 3 6 0.010852608 0.020997455 0.011240019 4 6 -0.004080643 -0.009658931 -0.028442613 5 6 0.015163408 -0.009897016 -0.001999449 6 6 -0.015418941 0.016264955 -0.013517312 7 1 -0.005467339 0.002366449 -0.002913031 8 1 0.002263651 -0.000147390 -0.012004821 9 1 -0.002337962 0.000753788 0.011967761 10 1 -0.002963409 0.001169439 0.006352529 11 1 0.005241591 -0.002878368 0.000453801 12 1 0.003154418 -0.001246078 -0.009594859 13 1 -0.004387911 -0.004087867 -0.000028059 14 1 0.002688101 0.001077144 -0.006489829 15 1 -0.002902713 -0.000807899 0.009720388 16 1 0.004694003 0.003944163 0.002527358 ------------------------------------------------------------------- Cartesian Forces: Max 0.029332937 RMS 0.009829991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012438169 RMS 0.004025098 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00175 0.00464 0.00887 0.01484 0.01541 Eigenvalues --- 0.01708 0.02177 0.02225 0.02277 0.02437 Eigenvalues --- 0.02618 0.02744 0.03192 0.03796 0.05965 Eigenvalues --- 0.07024 0.09255 0.09418 0.09704 0.11481 Eigenvalues --- 0.12236 0.12439 0.13242 0.13804 0.14896 Eigenvalues --- 0.14913 0.18123 0.21374 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36056 0.36057 0.36057 Eigenvalues --- 0.36060 0.36301 0.36367 0.36374 0.38222 Eigenvalues --- 0.39967 0.402171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D5 D34 D6 R2 1 0.29362 0.29362 0.27030 0.27030 0.24067 R7 D37 D16 D40 D19 1 0.24067 -0.21317 -0.21317 -0.18853 -0.18853 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9971 Tangent TS vect // Eig F Eigenval 1 R1 0.03487 -0.00588 0.00000 0.01484 2 R2 -0.65870 0.65983 -0.00339 0.00464 3 R3 0.00173 0.00000 0.00000 0.00887 4 R4 0.00143 0.00000 -0.02588 0.00175 5 R5 -0.03713 0.00524 0.00229 0.01541 6 R6 0.00000 0.00000 0.00000 0.01708 7 R7 0.65870 -0.65983 0.00000 0.02177 8 R8 -0.00173 0.00000 -0.00010 0.02225 9 R9 -0.00143 0.00000 0.00000 0.02277 10 R10 -0.03487 0.00588 -0.00484 0.02437 11 R11 -0.00143 0.00000 0.00000 0.02618 12 R12 -0.00173 0.00000 -0.00120 0.02744 13 R13 0.03713 -0.00524 0.00000 0.03192 14 R14 0.00000 0.00000 -0.00174 0.03796 15 R15 0.00143 0.00000 0.00970 0.05965 16 R16 0.00173 0.00000 -0.01573 0.07024 17 A1 0.07534 -0.07887 0.00565 0.09255 18 A2 0.00429 -0.00468 0.00000 0.09418 19 A3 -0.00659 0.00716 0.00000 0.09704 20 A4 -0.01935 0.01175 -0.00056 0.11481 21 A5 0.00470 0.00723 0.00000 0.12236 22 A6 -0.01533 0.01391 0.00000 0.12439 23 A7 0.00162 -0.00080 -0.00249 0.13242 24 A8 0.00750 0.00015 0.00000 0.13804 25 A9 -0.00908 -0.00022 0.00000 0.14896 26 A10 -0.07556 0.07968 -0.00061 0.14913 27 A11 -0.00466 0.00706 -0.00750 0.18123 28 A12 0.00479 -0.00992 -0.00023 0.21374 29 A13 0.01911 -0.01218 0.00000 0.36030 30 A14 -0.00312 -0.00446 0.00051 0.36030 31 A15 0.01436 -0.01290 0.00000 0.36030 32 A16 -0.07534 0.07887 -0.00098 0.36052 33 A17 -0.00470 -0.00723 -0.00007 0.36056 34 A18 0.01935 -0.01175 0.00000 0.36057 35 A19 0.00659 -0.00716 0.00000 0.36057 36 A20 -0.00429 0.00468 0.00043 0.36060 37 A21 0.01533 -0.01391 -0.01114 0.36301 38 A22 -0.00162 0.00080 0.00000 0.36367 39 A23 -0.00750 -0.00015 -0.00350 0.36374 40 A24 0.00908 0.00022 0.00000 0.38222 41 A25 0.07556 -0.07968 0.00000 0.39967 42 A26 0.00312 0.00446 0.01170 0.40217 43 A27 -0.01911 0.01218 0.000001000.00000 44 A28 -0.00479 0.00992 0.000001000.00000 45 A29 0.00466 -0.00706 0.000001000.00000 46 A30 -0.01436 0.01290 0.000001000.00000 47 D1 0.06653 -0.06405 0.000001000.00000 48 D2 0.06838 -0.06155 0.000001000.00000 49 D3 0.05239 -0.05948 0.000001000.00000 50 D4 0.05424 -0.05698 0.000001000.00000 51 D5 -0.01110 -0.00055 0.000001000.00000 52 D6 -0.00925 0.00195 0.000001000.00000 53 D7 -0.00249 0.00417 0.000001000.00000 54 D8 0.03829 -0.03872 0.000001000.00000 55 D9 0.08097 -0.08199 0.000001000.00000 56 D10 -0.08326 0.08422 0.000001000.00000 57 D11 -0.04248 0.04133 0.000001000.00000 58 D12 0.00020 -0.00194 0.000001000.00000 59 D13 -0.04036 0.03504 0.000001000.00000 60 D14 0.00042 -0.00785 0.000001000.00000 61 D15 0.04310 -0.05111 0.000001000.00000 62 D16 0.06858 -0.06459 0.000001000.00000 63 D17 0.05190 -0.05577 0.000001000.00000 64 D18 -0.01155 0.01272 0.000001000.00000 65 D19 0.07018 -0.06702 0.000001000.00000 66 D20 0.05349 -0.05820 0.000001000.00000 67 D21 -0.00995 0.01029 0.000001000.00000 68 D22 0.00249 -0.00417 0.000001000.00000 69 D23 0.04036 -0.03504 0.000001000.00000 70 D24 0.08326 -0.08422 0.000001000.00000 71 D25 -0.08097 0.08199 0.000001000.00000 72 D26 -0.04310 0.05111 0.000001000.00000 73 D27 -0.00020 0.00194 0.000001000.00000 74 D28 -0.03829 0.03872 0.000001000.00000 75 D29 -0.00042 0.00785 0.000001000.00000 76 D30 0.04248 -0.04133 0.000001000.00000 77 D31 -0.06653 0.06405 0.000001000.00000 78 D32 -0.06838 0.06155 0.000001000.00000 79 D33 0.01110 0.00055 0.000001000.00000 80 D34 0.00925 -0.00195 0.000001000.00000 81 D35 -0.05239 0.05948 0.000001000.00000 82 D36 -0.05424 0.05698 0.000001000.00000 83 D37 -0.06858 0.06459 0.000001000.00000 84 D38 0.01155 -0.01272 0.000001000.00000 85 D39 -0.05190 0.05577 0.000001000.00000 86 D40 -0.07018 0.06702 0.000001000.00000 87 D41 0.00995 -0.01029 0.000001000.00000 88 D42 -0.05349 0.05820 0.000001000.00000 RFO step: Lambda0=1.484384640D-02 Lambda=-2.81891971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.06467728 RMS(Int)= 0.00341471 Iteration 2 RMS(Cart)= 0.00373667 RMS(Int)= 0.00181545 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00181543 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00181543 ClnCor: largest displacement from symmetrization is 4.99D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63505 0.00222 0.00000 0.02156 0.02246 2.65751 R2 6.29289 -0.00983 0.00000 -0.15003 -0.15082 6.14207 R3 2.02996 -0.00022 0.00000 0.00047 0.00047 2.03043 R4 2.02827 -0.00168 0.00000 0.00031 0.00031 2.02858 R5 2.61870 -0.01244 0.00000 -0.03728 -0.03635 2.58235 R6 2.03625 -0.00029 0.00000 0.00024 0.00024 2.03649 R7 6.29289 -0.00983 0.00000 -0.15004 -0.15082 6.14207 R8 2.02858 0.00008 0.00000 0.00043 0.00043 2.02901 R9 2.02802 -0.00205 0.00000 -0.00132 -0.00132 2.02670 R10 2.63505 0.00222 0.00000 0.02156 0.02246 2.65751 R11 2.02827 -0.00168 0.00000 0.00031 0.00031 2.02858 R12 2.02996 -0.00022 0.00000 0.00047 0.00047 2.03043 R13 2.61870 -0.01244 0.00000 -0.03728 -0.03635 2.58235 R14 2.03625 -0.00029 0.00000 0.00024 0.00024 2.03649 R15 2.02802 -0.00205 0.00000 -0.00132 -0.00132 2.02670 R16 2.02858 0.00008 0.00000 0.00043 0.00043 2.02901 A1 0.97877 0.00636 0.00000 0.07356 0.07406 1.05283 A2 2.04172 0.00065 0.00000 0.00932 0.00323 2.04495 A3 2.14115 -0.00212 0.00000 -0.03933 -0.04544 2.09571 A4 2.31497 0.00244 0.00000 0.05577 0.05371 2.36868 A5 1.67939 -0.00044 0.00000 0.01868 0.02209 1.70148 A6 2.05374 -0.00145 0.00000 -0.02683 -0.03194 2.02180 A7 2.17666 -0.00116 0.00000 -0.02839 -0.02683 2.14983 A8 2.01770 0.00030 0.00000 0.01249 0.01161 2.02931 A9 2.02017 0.00177 0.00000 0.01936 0.01892 2.03909 A10 0.94247 -0.00310 0.00000 -0.03625 -0.03418 0.90829 A11 2.04692 0.00595 0.00000 0.03602 0.03598 2.08290 A12 2.14620 -0.00395 0.00000 -0.02517 -0.02536 2.12084 A13 2.31466 0.00517 0.00000 0.05763 0.05705 2.37172 A14 1.67138 -0.00042 0.00000 0.00115 -0.00037 1.67101 A15 2.05838 -0.00269 0.00000 -0.01993 -0.02044 2.03794 A16 0.97877 0.00636 0.00000 0.07357 0.07406 1.05283 A17 1.67939 -0.00044 0.00000 0.01868 0.02209 1.70148 A18 2.31497 0.00244 0.00000 0.05577 0.05371 2.36868 A19 2.14115 -0.00212 0.00000 -0.03933 -0.04544 2.09571 A20 2.04172 0.00065 0.00000 0.00932 0.00323 2.04495 A21 2.05374 -0.00145 0.00000 -0.02683 -0.03194 2.02180 A22 2.17666 -0.00116 0.00000 -0.02839 -0.02683 2.14983 A23 2.01770 0.00030 0.00000 0.01249 0.01161 2.02931 A24 2.02017 0.00177 0.00000 0.01936 0.01892 2.03909 A25 0.94247 -0.00310 0.00000 -0.03625 -0.03418 0.90829 A26 1.67138 -0.00042 0.00000 0.00115 -0.00037 1.67101 A27 2.31466 0.00517 0.00000 0.05763 0.05705 2.37172 A28 2.14620 -0.00395 0.00000 -0.02517 -0.02536 2.12084 A29 2.04692 0.00595 0.00000 0.03602 0.03598 2.08290 A30 2.05838 -0.00269 0.00000 -0.01993 -0.02044 2.03794 D1 0.92982 0.00140 0.00000 -0.01820 -0.01885 0.91097 D2 -1.80404 -0.00161 0.00000 -0.03336 -0.03443 -1.83848 D3 3.11151 0.00502 0.00000 0.05628 0.05655 -3.11513 D4 0.37765 0.00201 0.00000 0.04112 0.04096 0.41861 D5 -0.36112 -0.00530 0.00000 -0.14396 -0.14136 -0.50249 D6 -3.09498 -0.00831 0.00000 -0.15912 -0.15695 3.03125 D7 -3.12459 0.00053 0.00000 0.03692 0.03674 -3.08785 D8 0.94088 0.00403 0.00000 0.05544 0.05522 0.99611 D9 -1.45230 0.00352 0.00000 0.02344 0.02350 -1.42880 D10 1.46344 -0.00442 0.00000 -0.00750 -0.00809 1.45535 D11 -0.75427 -0.00091 0.00000 0.01102 0.01039 -0.74388 D12 3.13574 -0.00142 0.00000 -0.02098 -0.02134 3.11440 D13 -0.93358 -0.00401 0.00000 -0.05186 -0.05193 -0.98551 D14 3.13189 -0.00050 0.00000 -0.03334 -0.03345 3.09845 D15 0.73871 -0.00101 0.00000 -0.06533 -0.06517 0.67354 D16 -0.90055 0.00297 0.00000 0.09479 0.09470 -0.80585 D17 -3.07427 0.00007 0.00000 0.04674 0.04645 -3.02782 D18 0.34102 0.00335 0.00000 0.08763 0.08815 0.42917 D19 1.83280 0.00569 0.00000 0.10852 0.10877 1.94157 D20 -0.34093 0.00279 0.00000 0.06047 0.06052 -0.28041 D21 3.07437 0.00606 0.00000 0.10136 0.10222 -3.10660 D22 -3.12459 0.00053 0.00000 0.03692 0.03674 -3.08785 D23 -0.93358 -0.00401 0.00000 -0.05186 -0.05193 -0.98551 D24 1.46344 -0.00442 0.00000 -0.00750 -0.00809 1.45535 D25 -1.45230 0.00352 0.00000 0.02344 0.02350 -1.42880 D26 0.73871 -0.00101 0.00000 -0.06533 -0.06517 0.67354 D27 3.13574 -0.00142 0.00000 -0.02098 -0.02134 3.11440 D28 0.94088 0.00403 0.00000 0.05544 0.05522 0.99611 D29 3.13189 -0.00050 0.00000 -0.03334 -0.03345 3.09845 D30 -0.75427 -0.00091 0.00000 0.01102 0.01039 -0.74388 D31 0.92982 0.00140 0.00000 -0.01820 -0.01885 0.91097 D32 -1.80404 -0.00161 0.00000 -0.03336 -0.03443 -1.83848 D33 -0.36112 -0.00530 0.00000 -0.14396 -0.14136 -0.50249 D34 -3.09498 -0.00831 0.00000 -0.15912 -0.15695 3.03125 D35 3.11151 0.00502 0.00000 0.05628 0.05655 -3.11513 D36 0.37765 0.00201 0.00000 0.04112 0.04096 0.41861 D37 -0.90055 0.00297 0.00000 0.09479 0.09470 -0.80585 D38 0.34102 0.00335 0.00000 0.08763 0.08815 0.42917 D39 -3.07427 0.00007 0.00000 0.04674 0.04645 -3.02782 D40 1.83280 0.00569 0.00000 0.10852 0.10877 1.94157 D41 3.07437 0.00606 0.00000 0.10136 0.10222 -3.10660 D42 -0.34093 0.00279 0.00000 0.06047 0.06052 -0.28041 Item Value Threshold Converged? Maximum Force 0.012438 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.226582 0.001800 NO RMS Displacement 0.063561 0.001200 NO Predicted change in Energy=-1.629939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280913 1.184522 -1.142713 2 6 0 1.096571 0.050860 -1.307556 3 6 0 0.628692 -1.228723 -1.202035 4 6 0 0.066131 1.276379 0.790972 5 6 0 -0.455168 0.008000 1.102616 6 6 0 0.308309 -1.124575 1.144514 7 1 0 0.744431 2.145284 -1.271353 8 1 0 2.153045 0.196791 -1.152861 9 1 0 -1.513329 -0.124168 0.947080 10 1 0 1.364321 -1.082377 1.326949 11 1 0 -0.169062 -2.075970 1.285243 12 1 0 -0.764794 1.133984 -1.379988 13 1 0 1.322944 -2.047132 -1.234602 14 1 0 -0.403656 -1.464022 -1.372669 15 1 0 1.089679 1.507745 1.017195 16 1 0 -0.616753 2.105692 0.810211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406293 0.000000 3 C 2.438898 1.366521 0.000000 4 C 1.947745 2.639607 3.250245 0.000000 5 C 2.639607 2.866821 2.831193 1.406293 0.000000 6 C 3.250245 2.831193 2.370609 2.438898 1.366521 7 H 1.074458 2.124129 3.376704 2.338434 3.412148 8 H 2.116741 1.077666 2.087621 3.049461 3.453346 9 H 3.049461 3.453346 3.229086 2.116741 1.077666 10 H 3.523044 2.880371 2.637864 2.745233 2.133023 11 H 4.090019 3.584388 2.746050 3.396743 2.111430 12 H 1.073479 2.154782 2.748793 2.328901 2.743544 13 H 3.396743 2.111430 1.073703 4.090019 3.584388 14 H 2.745233 2.133023 1.072485 3.523044 2.880371 15 H 2.328901 2.743544 3.553274 1.073479 2.154782 16 H 2.338434 3.412148 4.088838 1.074458 2.124129 6 7 8 9 10 6 C 0.000000 7 H 4.088838 0.000000 8 H 3.229086 2.407251 0.000000 9 H 2.087621 3.894783 4.237342 0.000000 10 H 1.072485 4.189658 2.899624 3.056687 0.000000 11 H 1.073703 5.018928 4.062262 2.393939 1.827629 12 H 3.553274 1.819970 3.073061 2.749271 4.095473 13 H 2.746050 4.232302 2.393939 4.062262 2.737519 14 H 2.637864 3.788860 3.056687 2.899624 3.249512 15 H 2.748793 2.400646 2.749271 3.073061 2.622997 16 H 3.376704 2.487428 3.894783 2.407251 3.788860 11 12 13 14 15 11 H 0.000000 12 H 4.214518 0.000000 13 H 2.928572 3.807793 0.000000 14 H 2.737519 2.622997 1.827629 0.000000 15 H 3.807793 3.053728 4.214518 4.095473 0.000000 16 H 4.232302 2.400646 5.018928 4.189658 1.819970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136748 0.964224 -1.213528 2 6 0 -0.457092 1.358578 -0.001298 3 6 0 0.136748 1.177390 1.216037 4 6 0 -0.136748 -0.964224 -1.213528 5 6 0 0.457092 -1.358578 -0.001298 6 6 0 -0.136748 -1.177390 1.216037 7 1 0 -0.405040 1.175911 -2.116919 8 1 0 -1.529343 1.466246 -0.008245 9 1 0 1.529343 -1.466246 -0.008245 10 1 0 -1.201513 -1.093709 1.313488 11 1 0 0.414189 -1.404486 2.109197 12 1 0 1.205981 0.936443 -1.304786 13 1 0 -0.414189 1.404486 2.109197 14 1 0 1.201513 1.093709 1.313488 15 1 0 -1.205981 -0.936443 -1.304786 16 1 0 0.405040 -1.175911 -2.116919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5141291 3.8199324 2.3857672 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3399566872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.623835339 A.U. after 13 cycles Convg = 0.3268D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010962138 0.013553901 0.045366849 2 6 0.002556713 -0.036907177 0.003081678 3 6 0.013953450 0.023907491 -0.016858379 4 6 0.008045197 0.010249064 -0.046821568 5 6 0.006443072 -0.036533292 0.001406638 6 6 -0.019541590 0.021693111 0.014071498 7 1 -0.003155849 0.001741052 -0.008371899 8 1 0.000586037 0.000612615 -0.007534202 9 1 -0.000826917 0.001353028 0.007414072 10 1 -0.000429981 -0.000281891 -0.001859346 11 1 0.002422986 -0.001597754 -0.002355092 12 1 0.001627125 -0.000196880 -0.011097177 13 1 -0.002001792 -0.001839289 0.002565147 14 1 0.000457783 0.000055015 0.001873211 15 1 -0.001694951 0.000750356 0.011063351 16 1 0.002520856 0.003440649 0.008055219 ------------------------------------------------------------------- Cartesian Forces: Max 0.046821568 RMS 0.014541264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024802443 RMS 0.007565721 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05220 0.00465 0.00855 0.01473 0.01551 Eigenvalues --- 0.01707 0.02008 0.02116 0.02388 0.02444 Eigenvalues --- 0.02620 0.02796 0.03366 0.04435 0.05404 Eigenvalues --- 0.07691 0.08711 0.08965 0.09558 0.11243 Eigenvalues --- 0.11846 0.12755 0.13180 0.14282 0.14903 Eigenvalues --- 0.14922 0.18785 0.21173 0.36030 0.36030 Eigenvalues --- 0.36030 0.36055 0.36057 0.36057 0.36058 Eigenvalues --- 0.36060 0.36355 0.36367 0.36387 0.38209 Eigenvalues --- 0.39908 0.401381000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D6 D33 D5 D40 1 0.23834 0.23834 0.21843 0.21843 -0.21284 D19 D37 D16 A16 A1 1 -0.21284 -0.19904 -0.19904 -0.19524 -0.19524 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9904 Tangent TS vect // Eig F Eigenval 1 R1 0.03006 -0.00720 0.00000 0.01473 2 R2 -0.65760 0.65159 -0.00064 0.00465 3 R3 0.00173 0.00000 0.00000 0.00855 4 R4 0.00143 0.00000 -0.05357 -0.05220 5 R5 -0.03841 0.00469 0.00149 0.01551 6 R6 0.00000 0.00000 0.00000 0.01707 7 R7 0.65760 -0.65159 0.00000 0.02008 8 R8 -0.00173 0.00000 -0.00109 0.02116 9 R9 -0.00143 0.00000 0.00000 0.02388 10 R10 -0.03006 0.00720 -0.00237 0.02444 11 R11 -0.00143 0.00000 0.00000 0.02620 12 R12 -0.00173 0.00000 0.00276 0.02796 13 R13 0.03841 -0.00469 0.00000 0.03366 14 R14 0.00000 0.00000 -0.00069 0.04435 15 R15 0.00143 0.00000 0.00835 0.05404 16 R16 0.00173 0.00000 -0.00731 0.07691 17 A1 0.07474 -0.07724 0.00000 0.08711 18 A2 0.00074 -0.00629 0.00272 0.08965 19 A3 -0.01254 0.00076 0.00000 0.09558 20 A4 -0.01970 0.01497 -0.00257 0.11243 21 A5 0.00982 0.01438 0.00000 0.11846 22 A6 -0.01720 0.01749 0.00000 0.12755 23 A7 0.00544 -0.00336 -0.00207 0.13180 24 A8 0.00541 0.00043 0.00000 0.14282 25 A9 -0.01082 0.00000 0.00000 0.14903 26 A10 -0.07568 0.07899 -0.00120 0.14922 27 A11 -0.00239 0.01468 0.02203 0.18785 28 A12 0.00616 -0.01072 0.00152 0.21173 29 A13 0.01913 -0.01854 -0.00141 0.36030 30 A14 -0.00386 -0.00724 0.00000 0.36030 31 A15 0.01319 -0.01666 0.00000 0.36030 32 A16 -0.07474 0.07724 -0.00014 0.36055 33 A17 -0.00982 -0.01438 0.00000 0.36057 34 A18 0.01970 -0.01497 0.00000 0.36057 35 A19 0.01254 -0.00076 0.00018 0.36058 36 A20 -0.00074 0.00629 0.00126 0.36060 37 A21 0.01720 -0.01749 0.00236 0.36355 38 A22 -0.00544 0.00336 0.00000 0.36367 39 A23 -0.00541 -0.00043 -0.00370 0.36387 40 A24 0.01082 0.00000 0.00000 0.38209 41 A25 0.07568 -0.07899 0.00000 0.39908 42 A26 0.00386 0.00724 0.03869 0.40138 43 A27 -0.01913 0.01854 0.000001000.00000 44 A28 -0.00616 0.01072 0.000001000.00000 45 A29 0.00239 -0.01468 0.000001000.00000 46 A30 -0.01319 0.01666 0.000001000.00000 47 D1 0.06241 -0.06039 0.000001000.00000 48 D2 0.06473 -0.05201 0.000001000.00000 49 D3 0.05386 -0.05611 0.000001000.00000 50 D4 0.05618 -0.04773 0.000001000.00000 51 D5 -0.00967 -0.02680 0.000001000.00000 52 D6 -0.00735 -0.01842 0.000001000.00000 53 D7 -0.00966 0.01314 0.000001000.00000 54 D8 0.03555 -0.02977 0.000001000.00000 55 D9 0.08053 -0.09945 0.000001000.00000 56 D10 -0.08916 0.10134 0.000001000.00000 57 D11 -0.04394 0.05843 0.000001000.00000 58 D12 0.00103 -0.01125 0.000001000.00000 59 D13 -0.04365 0.01973 0.000001000.00000 60 D14 0.00156 -0.02317 0.000001000.00000 61 D15 0.04654 -0.09285 0.000001000.00000 62 D16 0.07034 -0.06550 0.000001000.00000 63 D17 0.05315 -0.04265 0.000001000.00000 64 D18 -0.01187 0.00710 0.000001000.00000 65 D19 0.07139 -0.07385 0.000001000.00000 66 D20 0.05421 -0.05099 0.000001000.00000 67 D21 -0.01082 -0.00125 0.000001000.00000 68 D22 0.00966 -0.01314 0.000001000.00000 69 D23 0.04365 -0.01973 0.000001000.00000 70 D24 0.08916 -0.10134 0.000001000.00000 71 D25 -0.08053 0.09945 0.000001000.00000 72 D26 -0.04654 0.09285 0.000001000.00000 73 D27 -0.00103 0.01125 0.000001000.00000 74 D28 -0.03555 0.02977 0.000001000.00000 75 D29 -0.00156 0.02317 0.000001000.00000 76 D30 0.04394 -0.05843 0.000001000.00000 77 D31 -0.06241 0.06039 0.000001000.00000 78 D32 -0.06473 0.05201 0.000001000.00000 79 D33 0.00967 0.02680 0.000001000.00000 80 D34 0.00735 0.01842 0.000001000.00000 81 D35 -0.05386 0.05611 0.000001000.00000 82 D36 -0.05618 0.04773 0.000001000.00000 83 D37 -0.07034 0.06550 0.000001000.00000 84 D38 0.01187 -0.00710 0.000001000.00000 85 D39 -0.05315 0.04265 0.000001000.00000 86 D40 -0.07139 0.07385 0.000001000.00000 87 D41 0.01082 0.00125 0.000001000.00000 88 D42 -0.05421 0.05099 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-15 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65751 0.02480 0.00000 0.00000 0.00000 2.65751 R2 6.14207 -0.00491 0.00000 0.00000 0.00000 6.14207 R3 2.03043 0.00120 0.00000 0.00000 0.00000 2.03043 R4 2.02858 0.00088 0.00000 0.00000 0.00000 2.02858 R5 2.58235 -0.02287 0.00000 0.00000 0.00000 2.58235 R6 2.03649 -0.00042 0.00000 0.00000 0.00000 2.03649 R7 6.14207 -0.00491 0.00000 0.00000 0.00000 6.14207 R8 2.02901 0.00003 0.00000 0.00000 0.00000 2.02901 R9 2.02670 -0.00075 0.00000 0.00000 0.00000 2.02670 R10 2.65751 0.02480 0.00000 0.00000 0.00000 2.65751 R11 2.02858 0.00088 0.00000 0.00000 0.00000 2.02858 R12 2.03043 0.00120 0.00000 0.00000 0.00000 2.03043 R13 2.58235 -0.02287 0.00000 0.00000 0.00000 2.58235 R14 2.03649 -0.00042 0.00000 0.00000 0.00000 2.03649 R15 2.02670 -0.00075 0.00000 0.00000 0.00000 2.02670 R16 2.02901 0.00003 0.00000 0.00000 0.00000 2.02901 A1 1.05283 0.01575 0.00000 0.00000 0.00000 1.05283 A2 2.04495 -0.00759 0.00000 0.00000 0.00000 2.04495 A3 2.09571 -0.00033 0.00000 0.00000 0.00000 2.09571 A4 2.36868 -0.00044 0.00000 0.00000 0.00000 2.36868 A5 1.70148 0.00070 0.00000 0.00000 0.00000 1.70148 A6 2.02180 -0.00034 0.00000 0.00000 0.00000 2.02180 A7 2.14983 0.00016 0.00000 0.00000 0.00000 2.14983 A8 2.02931 -0.00232 0.00000 0.00000 0.00000 2.02931 A9 2.03909 0.00273 0.00000 0.00000 0.00000 2.03909 A10 0.90829 -0.01402 0.00000 0.00000 0.00000 0.90829 A11 2.08290 0.01015 0.00000 0.00000 0.00000 2.08290 A12 2.12084 -0.00462 0.00000 0.00000 0.00000 2.12084 A13 2.37172 0.00688 0.00000 0.00000 0.00000 2.37172 A14 1.67101 -0.00084 0.00000 0.00000 0.00000 1.67101 A15 2.03794 -0.00327 0.00000 0.00000 0.00000 2.03794 A16 1.05283 0.01575 0.00000 0.00000 0.00000 1.05283 A17 1.70148 0.00070 0.00000 0.00000 0.00000 1.70148 A18 2.36868 -0.00044 0.00000 0.00000 0.00000 2.36868 A19 2.09571 -0.00033 0.00000 0.00000 0.00000 2.09571 A20 2.04495 -0.00759 0.00000 0.00000 0.00000 2.04495 A21 2.02180 -0.00034 0.00000 0.00000 0.00000 2.02180 A22 2.14983 0.00016 0.00000 0.00000 0.00000 2.14983 A23 2.02931 -0.00232 0.00000 0.00000 0.00000 2.02931 A24 2.03909 0.00273 0.00000 0.00000 0.00000 2.03909 A25 0.90829 -0.01402 0.00000 0.00000 0.00000 0.90829 A26 1.67101 -0.00084 0.00000 0.00000 0.00000 1.67101 A27 2.37172 0.00688 0.00000 0.00000 0.00000 2.37172 A28 2.12084 -0.00462 0.00000 0.00000 0.00000 2.12084 A29 2.08290 0.01015 0.00000 0.00000 0.00000 2.08290 A30 2.03794 -0.00327 0.00000 0.00000 0.00000 2.03794 D1 0.91097 0.00562 0.00000 0.00000 0.00000 0.91097 D2 -1.83848 0.00341 0.00000 0.00000 0.00000 -1.83848 D3 -3.11513 0.01061 0.00000 0.00000 0.00000 -3.11513 D4 0.41861 0.00840 0.00000 0.00000 0.00000 0.41861 D5 -0.50249 -0.00619 0.00000 0.00000 0.00000 -0.50249 D6 3.03125 -0.00840 0.00000 0.00000 0.00000 3.03125 D7 -3.08785 0.00196 0.00000 0.00000 0.00000 -3.08785 D8 0.99611 0.00121 0.00000 0.00000 0.00000 0.99611 D9 -1.42880 -0.00017 0.00000 0.00000 0.00000 -1.42880 D10 1.45535 -0.00177 0.00000 0.00000 0.00000 1.45535 D11 -0.74388 -0.00253 0.00000 0.00000 0.00000 -0.74388 D12 3.11440 -0.00390 0.00000 0.00000 0.00000 3.11440 D13 -0.98551 -0.00171 0.00000 0.00000 0.00000 -0.98551 D14 3.09845 -0.00246 0.00000 0.00000 0.00000 3.09845 D15 0.67354 -0.00383 0.00000 0.00000 0.00000 0.67354 D16 -0.80585 0.00827 0.00000 0.00000 0.00000 -0.80585 D17 -3.02782 0.00669 0.00000 0.00000 0.00000 -3.02782 D18 0.42917 -0.00116 0.00000 0.00000 0.00000 0.42917 D19 1.94157 0.00944 0.00000 0.00000 0.00000 1.94157 D20 -0.28041 0.00786 0.00000 0.00000 0.00000 -0.28041 D21 -3.10660 0.00000 0.00000 0.00000 0.00000 -3.10660 D22 -3.08785 0.00196 0.00000 0.00000 0.00000 -3.08785 D23 -0.98551 -0.00171 0.00000 0.00000 0.00000 -0.98551 D24 1.45535 -0.00177 0.00000 0.00000 0.00000 1.45535 D25 -1.42880 -0.00017 0.00000 0.00000 0.00000 -1.42880 D26 0.67354 -0.00383 0.00000 0.00000 0.00000 0.67354 D27 3.11440 -0.00390 0.00000 0.00000 0.00000 3.11440 D28 0.99611 0.00121 0.00000 0.00000 0.00000 0.99611 D29 3.09845 -0.00246 0.00000 0.00000 0.00000 3.09845 D30 -0.74388 -0.00253 0.00000 0.00000 0.00000 -0.74388 D31 0.91097 0.00562 0.00000 0.00000 0.00000 0.91097 D32 -1.83848 0.00341 0.00000 0.00000 0.00000 -1.83848 D33 -0.50249 -0.00619 0.00000 0.00000 0.00000 -0.50249 D34 3.03125 -0.00840 0.00000 0.00000 0.00000 3.03125 D35 -3.11513 0.01061 0.00000 0.00000 0.00000 -3.11513 D36 0.41861 0.00840 0.00000 0.00000 0.00000 0.41861 D37 -0.80585 0.00827 0.00000 0.00000 0.00000 -0.80585 D38 0.42917 -0.00116 0.00000 0.00000 0.00000 0.42917 D39 -3.02782 0.00669 0.00000 0.00000 0.00000 -3.02782 D40 1.94157 0.00944 0.00000 0.00000 0.00000 1.94157 D41 -3.10660 0.00000 0.00000 0.00000 0.00000 -3.10660 D42 -0.28041 0.00786 0.00000 0.00000 0.00000 -0.28041 Item Value Threshold Converged? Maximum Force 0.024802 0.000450 NO RMS Force 0.007566 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.113754D-17 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 1.3161 1.5089 -DE/DX = 0.0248 ! ! R2 R(1,6) 3.2502 5.936 1.5526 -DE/DX = -0.0049 ! ! R3 R(1,7) 1.0745 1.0734 1.0856 -DE/DX = 0.0012 ! ! R4 R(1,12) 1.0735 1.0747 1.0848 -DE/DX = 0.0009 ! ! R5 R(2,3) 1.3665 1.5089 1.3161 -DE/DX = -0.0229 ! ! R6 R(2,8) 1.0777 1.0769 1.0769 -DE/DX = -0.0004 ! ! R7 R(3,4) 3.2502 1.5526 5.936 -DE/DX = -0.0049 ! ! R8 R(3,13) 1.0737 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0725 1.0848 1.0747 -DE/DX = -0.0008 ! ! R10 R(4,5) 1.4063 1.5089 1.3161 -DE/DX = 0.0248 ! ! R11 R(4,15) 1.0735 1.0848 1.0747 -DE/DX = 0.0009 ! ! R12 R(4,16) 1.0745 1.0856 1.0734 -DE/DX = 0.0012 ! ! R13 R(5,6) 1.3665 1.3161 1.5089 -DE/DX = -0.0229 ! ! R14 R(5,9) 1.0777 1.0769 1.0769 -DE/DX = -0.0004 ! ! R15 R(6,10) 1.0725 1.0747 1.0848 -DE/DX = -0.0008 ! ! R16 R(6,11) 1.0737 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 60.323 29.3715 111.3506 -DE/DX = 0.0157 ! ! A2 A(2,1,7) 117.167 121.8659 109.9764 -DE/DX = -0.0076 ! ! A3 A(2,1,12) 120.0754 121.8235 109.9648 -DE/DX = -0.0003 ! ! A4 A(6,1,7) 135.7151 145.9751 108.3452 -DE/DX = -0.0004 ! ! A5 A(6,1,12) 97.4874 95.2333 109.4084 -DE/DX = 0.0007 ! ! A6 A(7,1,12) 115.8407 116.3105 107.7084 -DE/DX = -0.0003 ! ! A7 A(1,2,3) 123.1759 124.8147 124.8137 -DE/DX = 0.0002 ! ! A8 A(1,2,8) 116.2706 119.6726 115.5053 -DE/DX = -0.0023 ! ! A9 A(3,2,8) 116.8315 115.5048 119.6731 -DE/DX = 0.0027 ! ! A10 A(2,3,4) 52.041 111.3515 29.3622 -DE/DX = -0.014 ! ! A11 A(2,3,13) 119.3412 109.9754 121.8658 -DE/DX = 0.0101 ! ! A12 A(2,3,14) 121.5153 109.964 121.8236 -DE/DX = -0.0046 ! ! A13 A(4,3,13) 135.8893 108.3468 145.9686 -DE/DX = 0.0069 ! ! A14 A(4,3,14) 95.7421 109.4065 95.2418 -DE/DX = -0.0008 ! ! A15 A(13,3,14) 116.7656 107.7098 116.3104 -DE/DX = -0.0033 ! ! A16 A(3,4,5) 60.323 111.3506 29.3715 -DE/DX = 0.0157 ! ! A17 A(3,4,15) 97.4874 109.4084 95.2333 -DE/DX = 0.0007 ! ! A18 A(3,4,16) 135.7151 108.3452 145.9751 -DE/DX = -0.0004 ! ! A19 A(5,4,15) 120.0754 109.9648 121.8235 -DE/DX = -0.0003 ! ! A20 A(5,4,16) 117.167 109.9764 121.8659 -DE/DX = -0.0076 ! ! A21 A(15,4,16) 115.8407 107.7084 116.3105 -DE/DX = -0.0003 ! ! A22 A(4,5,6) 123.1759 124.8137 124.8147 -DE/DX = 0.0002 ! ! A23 A(4,5,9) 116.2706 115.5053 119.6726 -DE/DX = -0.0023 ! ! A24 A(6,5,9) 116.8315 119.6731 115.5048 -DE/DX = 0.0027 ! ! A25 A(1,6,5) 52.041 29.3622 111.3515 -DE/DX = -0.014 ! ! A26 A(1,6,10) 95.7421 95.2418 109.4065 -DE/DX = -0.0008 ! ! A27 A(1,6,11) 135.8893 145.9686 108.3468 -DE/DX = 0.0069 ! ! A28 A(5,6,10) 121.5153 121.8236 109.964 -DE/DX = -0.0046 ! ! A29 A(5,6,11) 119.3412 121.8658 109.9754 -DE/DX = 0.0101 ! ! A30 A(10,6,11) 116.7656 116.3104 107.7098 -DE/DX = -0.0033 ! ! D1 D(6,1,2,3) 52.1946 26.8381 114.6548 -DE/DX = 0.0056 ! ! D2 D(6,1,2,8) -105.337 -152.0928 -64.3183 -DE/DX = 0.0034 ! ! D3 D(7,1,2,3) -178.4838 179.1124 -125.2351 -DE/DX = 0.0106 ! ! D4 D(7,1,2,8) 23.9846 0.1814 55.7917 -DE/DX = 0.0084 ! ! D5 D(12,1,2,3) -28.7903 -1.0587 -6.7851 -DE/DX = -0.0062 ! ! D6 D(12,1,2,8) 173.6781 -179.9897 174.2418 -DE/DX = -0.0084 ! ! D7 D(2,1,6,5) -176.9209 179.9944 179.988 -DE/DX = 0.002 ! ! D8 D(2,1,6,10) 57.0728 23.5231 58.2263 -DE/DX = 0.0012 ! ! D9 D(2,1,6,11) -81.8643 -135.0941 -58.9427 -DE/DX = -0.0002 ! ! D10 D(7,1,6,5) 83.3853 135.0728 58.9191 -DE/DX = -0.0018 ! ! D11 D(7,1,6,10) -42.621 -21.3985 -62.8426 -DE/DX = -0.0025 ! ! D12 D(7,1,6,11) 178.442 179.9843 179.9884 -DE/DX = -0.0039 ! ! D13 D(12,1,6,5) -56.4658 -23.5345 -58.2485 -DE/DX = -0.0017 ! ! D14 D(12,1,6,10) 177.5279 179.9942 179.9898 -DE/DX = -0.0025 ! ! D15 D(12,1,6,11) 38.5908 21.377 62.8207 -DE/DX = -0.0038 ! ! D16 D(1,2,3,4) -46.1718 -114.651 -26.8395 -DE/DX = 0.0083 ! ! D17 D(1,2,3,13) -173.4816 125.237 -179.114 -DE/DX = 0.0067 ! ! D18 D(1,2,3,14) 24.5897 6.7865 1.0567 -DE/DX = -0.0012 ! ! D19 D(8,2,3,4) 111.2436 64.3199 152.0938 -DE/DX = 0.0094 ! ! D20 D(8,2,3,13) -16.0662 -55.7921 -0.1806 -DE/DX = 0.0079 ! ! D21 D(8,2,3,14) -177.995 -174.2427 179.99 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -176.9209 179.988 179.9944 -DE/DX = 0.002 ! ! D23 D(2,3,4,15) -56.4658 -58.2485 -23.5345 -DE/DX = -0.0017 ! ! D24 D(2,3,4,16) 83.3853 58.9191 135.0728 -DE/DX = -0.0018 ! ! D25 D(13,3,4,5) -81.8643 -58.9427 -135.0941 -DE/DX = -0.0002 ! ! D26 D(13,3,4,15) 38.5908 62.8207 21.377 -DE/DX = -0.0038 ! ! D27 D(13,3,4,16) 178.442 179.9884 179.9843 -DE/DX = -0.0039 ! ! D28 D(14,3,4,5) 57.0728 58.2263 23.5231 -DE/DX = 0.0012 ! ! D29 D(14,3,4,15) 177.5279 179.9898 179.9942 -DE/DX = -0.0025 ! ! D30 D(14,3,4,16) -42.621 -62.8426 -21.3985 -DE/DX = -0.0025 ! ! D31 D(3,4,5,6) 52.1946 114.6548 26.8381 -DE/DX = 0.0056 ! ! D32 D(3,4,5,9) -105.337 -64.3183 -152.0928 -DE/DX = 0.0034 ! ! D33 D(15,4,5,6) -28.7903 -6.7851 -1.0587 -DE/DX = -0.0062 ! ! D34 D(15,4,5,9) 173.6781 174.2418 -179.9897 -DE/DX = -0.0084 ! ! D35 D(16,4,5,6) -178.4838 -125.2351 179.1124 -DE/DX = 0.0106 ! ! D36 D(16,4,5,9) 23.9846 55.7917 0.1814 -DE/DX = 0.0084 ! ! D37 D(4,5,6,1) -46.1718 -26.8395 -114.651 -DE/DX = 0.0083 ! ! D38 D(4,5,6,10) 24.5897 1.0567 6.7865 -DE/DX = -0.0012 ! ! D39 D(4,5,6,11) -173.4816 -179.114 125.237 -DE/DX = 0.0067 ! ! D40 D(9,5,6,1) 111.2436 152.0938 64.3199 -DE/DX = 0.0094 ! ! D41 D(9,5,6,10) -177.995 179.99 -174.2427 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -16.0662 -0.1806 -55.7921 -DE/DX = 0.0079 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280913 1.184522 -1.142713 2 6 0 1.096571 0.050860 -1.307556 3 6 0 0.628692 -1.228723 -1.202035 4 6 0 0.066131 1.276379 0.790972 5 6 0 -0.455168 0.008000 1.102616 6 6 0 0.308309 -1.124575 1.144514 7 1 0 0.744431 2.145284 -1.271353 8 1 0 2.153045 0.196791 -1.152861 9 1 0 -1.513329 -0.124168 0.947080 10 1 0 1.364321 -1.082377 1.326949 11 1 0 -0.169062 -2.075970 1.285243 12 1 0 -0.764794 1.133984 -1.379988 13 1 0 1.322944 -2.047132 -1.234602 14 1 0 -0.403656 -1.464022 -1.372669 15 1 0 1.089679 1.507745 1.017195 16 1 0 -0.616753 2.105692 0.810211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406293 0.000000 3 C 2.438898 1.366521 0.000000 4 C 1.947745 2.639607 3.250245 0.000000 5 C 2.639607 2.866821 2.831193 1.406293 0.000000 6 C 3.250245 2.831193 2.370609 2.438898 1.366521 7 H 1.074458 2.124129 3.376704 2.338434 3.412148 8 H 2.116741 1.077666 2.087621 3.049461 3.453346 9 H 3.049461 3.453346 3.229086 2.116741 1.077666 10 H 3.523044 2.880371 2.637864 2.745233 2.133023 11 H 4.090019 3.584388 2.746050 3.396743 2.111430 12 H 1.073479 2.154782 2.748793 2.328901 2.743544 13 H 3.396743 2.111430 1.073703 4.090019 3.584388 14 H 2.745233 2.133023 1.072485 3.523044 2.880371 15 H 2.328901 2.743544 3.553274 1.073479 2.154782 16 H 2.338434 3.412148 4.088838 1.074458 2.124129 6 7 8 9 10 6 C 0.000000 7 H 4.088838 0.000000 8 H 3.229086 2.407251 0.000000 9 H 2.087621 3.894783 4.237342 0.000000 10 H 1.072485 4.189658 2.899624 3.056687 0.000000 11 H 1.073703 5.018928 4.062262 2.393939 1.827629 12 H 3.553274 1.819970 3.073061 2.749271 4.095473 13 H 2.746050 4.232302 2.393939 4.062262 2.737519 14 H 2.637864 3.788860 3.056687 2.899624 3.249512 15 H 2.748793 2.400646 2.749271 3.073061 2.622997 16 H 3.376704 2.487428 3.894783 2.407251 3.788860 11 12 13 14 15 11 H 0.000000 12 H 4.214518 0.000000 13 H 2.928572 3.807793 0.000000 14 H 2.737519 2.622997 1.827629 0.000000 15 H 3.807793 3.053728 4.214518 4.095473 0.000000 16 H 4.232302 2.400646 5.018928 4.189658 1.819970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136748 0.964224 -1.213528 2 6 0 -0.457092 1.358578 -0.001298 3 6 0 0.136748 1.177390 1.216037 4 6 0 -0.136748 -0.964224 -1.213528 5 6 0 0.457092 -1.358578 -0.001298 6 6 0 -0.136748 -1.177390 1.216037 7 1 0 -0.405040 1.175911 -2.116919 8 1 0 -1.529343 1.466246 -0.008245 9 1 0 1.529343 -1.466246 -0.008245 10 1 0 -1.201513 -1.093709 1.313488 11 1 0 0.414189 -1.404486 2.109197 12 1 0 1.205981 0.936443 -1.304786 13 1 0 -0.414189 1.404486 2.109197 14 1 0 1.201513 1.093709 1.313488 15 1 0 -1.205981 -0.936443 -1.304786 16 1 0 0.405040 -1.175911 -2.116919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5141291 3.8199324 2.3857672 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17339 -11.17311 -11.16478 -11.16394 -11.15407 Alpha occ. eigenvalues -- -11.15395 -1.09566 -1.03557 -0.95106 -0.87646 Alpha occ. eigenvalues -- -0.75948 -0.74912 -0.65148 -0.63650 -0.60974 Alpha occ. eigenvalues -- -0.57981 -0.53362 -0.51139 -0.49756 -0.49377 Alpha occ. eigenvalues -- -0.48887 -0.31600 -0.30369 Alpha virt. eigenvalues -- 0.16909 0.17304 0.27938 0.28274 0.30663 Alpha virt. eigenvalues -- 0.31613 0.33387 0.33661 0.37269 0.37836 Alpha virt. eigenvalues -- 0.38254 0.38921 0.42501 0.53125 0.53725 Alpha virt. eigenvalues -- 0.58320 0.58426 0.87704 0.87928 0.89969 Alpha virt. eigenvalues -- 0.93854 0.97069 1.00452 1.04746 1.05942 Alpha virt. eigenvalues -- 1.07168 1.08347 1.11500 1.11891 1.19210 Alpha virt. eigenvalues -- 1.24922 1.29198 1.29249 1.32021 1.33856 Alpha virt. eigenvalues -- 1.35117 1.37630 1.40677 1.41457 1.43072 Alpha virt. eigenvalues -- 1.47055 1.50197 1.60192 1.66164 1.68844 Alpha virt. eigenvalues -- 1.73513 1.91370 2.02002 2.25400 2.25953 Alpha virt. eigenvalues -- 2.67201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.403823 0.354979 -0.099976 0.184223 -0.065421 -0.015291 2 C 0.354979 5.282976 0.512822 -0.065421 -0.044487 -0.028410 3 C -0.099976 0.512822 5.272306 -0.015291 -0.028410 0.017712 4 C 0.184223 -0.065421 -0.015291 5.403823 0.354979 -0.099976 5 C -0.065421 -0.044487 -0.028410 0.354979 5.282976 0.512822 6 C -0.015291 -0.028410 0.017712 -0.099976 0.512822 5.272306 7 H 0.387912 -0.045896 0.003145 -0.022519 0.001693 0.000150 8 H -0.045952 0.406764 -0.044200 0.000460 0.000235 0.000264 9 H 0.000460 0.000235 0.000264 -0.045952 0.406764 -0.044200 10 H 0.000202 -0.002427 -0.005498 -0.000110 -0.050634 0.397189 11 H 0.000063 0.000279 -0.001256 0.003009 -0.049662 0.392080 12 H 0.391659 -0.044622 0.000993 -0.026319 -0.002784 0.000466 13 H 0.003009 -0.049662 0.392080 0.000063 0.000279 -0.001256 14 H -0.000110 -0.050634 0.397189 0.000202 -0.002427 -0.005498 15 H -0.026319 -0.002784 0.000466 0.391659 -0.044622 0.000993 16 H -0.022519 0.001693 0.000150 0.387912 -0.045896 0.003145 7 8 9 10 11 12 1 C 0.387912 -0.045952 0.000460 0.000202 0.000063 0.391659 2 C -0.045896 0.406764 0.000235 -0.002427 0.000279 -0.044622 3 C 0.003145 -0.044200 0.000264 -0.005498 -0.001256 0.000993 4 C -0.022519 0.000460 -0.045952 -0.000110 0.003009 -0.026319 5 C 0.001693 0.000235 0.406764 -0.050634 -0.049662 -0.002784 6 C 0.000150 0.000264 -0.044200 0.397189 0.392080 0.000466 7 H 0.473132 -0.002104 -0.000025 -0.000006 0.000000 -0.019134 8 H -0.002104 0.475488 0.000010 0.000364 -0.000008 0.002200 9 H -0.000025 0.000010 0.475488 0.002318 -0.002469 0.000881 10 H -0.000006 0.000364 0.002318 0.467387 -0.022764 0.000009 11 H 0.000000 -0.000008 -0.002469 -0.022764 0.469034 -0.000004 12 H -0.019134 0.002200 0.000881 0.000009 -0.000004 0.470188 13 H -0.000062 -0.002469 -0.000008 -0.000084 -0.000077 -0.000017 14 H -0.000014 0.002318 0.000364 0.000279 -0.000084 0.001707 15 H -0.000812 0.000881 0.002200 0.001707 -0.000017 0.001519 16 H -0.000236 -0.000025 -0.002104 -0.000014 -0.000062 -0.000812 13 14 15 16 1 C 0.003009 -0.000110 -0.026319 -0.022519 2 C -0.049662 -0.050634 -0.002784 0.001693 3 C 0.392080 0.397189 0.000466 0.000150 4 C 0.000063 0.000202 0.391659 0.387912 5 C 0.000279 -0.002427 -0.044622 -0.045896 6 C -0.001256 -0.005498 0.000993 0.003145 7 H -0.000062 -0.000014 -0.000812 -0.000236 8 H -0.002469 0.002318 0.000881 -0.000025 9 H -0.000008 0.000364 0.002200 -0.002104 10 H -0.000084 0.000279 0.001707 -0.000014 11 H -0.000077 -0.000084 -0.000017 -0.000062 12 H -0.000017 0.001707 0.001519 -0.000812 13 H 0.469034 -0.022764 -0.000004 0.000000 14 H -0.022764 0.467387 0.000009 -0.000006 15 H -0.000004 0.000009 0.470188 -0.019134 16 H 0.000000 -0.000006 -0.019134 0.473132 Mulliken atomic charges: 1 1 C -0.450742 2 C -0.225404 3 C -0.402496 4 C -0.450742 5 C -0.225404 6 C -0.402496 7 H 0.224776 8 H 0.205774 9 H 0.205774 10 H 0.212082 11 H 0.211939 12 H 0.224071 13 H 0.211939 14 H 0.212082 15 H 0.224071 16 H 0.224776 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001895 2 C -0.019629 3 C 0.021524 4 C -0.001895 5 C -0.019629 6 C 0.021524 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 584.8340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0960 Tot= 0.0960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1048 YY= -45.5667 ZZ= -35.7166 XY= -0.7320 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0246 YY= -6.4373 ZZ= 3.4128 XY= -0.7320 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9972 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0680 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5583 XYZ= 0.2717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.2457 YYYY= -429.6951 ZZZZ= -312.8481 XXXY= 13.1188 XXXZ= 0.0000 YYYX= 11.9615 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.7821 XXZZ= -68.0481 YYZZ= -116.1365 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4061 N-N= 2.293399566872D+02 E-N=-9.969650642268D+02 KE= 2.311834904576D+02 Symmetry A KE= 1.160053237962D+02 Symmetry B KE= 1.151781666614D+02 ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Oct 25 13:09:45 2012. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1