Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ reopt\boat\reopt qts2 boat.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12886 2.77673 0.33021 C -1.12786 1.56728 -0.23149 C -0.59254 0.314 0.40513 C 0.52626 -0.04316 -0.60357 C 0.36847 1.08961 -1.58056 C 1.30076 2.0011 -1.86031 H -1.52489 3.64818 -0.18453 H -1.53102 1.45184 -1.23961 H -0.60145 1.15509 -2.07771 H 2.28163 1.97819 -1.38891 H 1.12422 2.80249 -2.57295 H -0.73623 2.9416 1.33197 H -1.34348 -0.48663 0.47199 H -0.21444 0.47673 1.42302 H 1.52226 -0.07768 -0.14277 H 0.35568 -1.02906 -1.05996 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.61867 0.83706 -0.67521 C 2.04534 -0.18846 -1.61446 C 2.10561 -0.13302 -2.94545 C -0.70352 0.87785 -1.39948 C 0.31529 0.4341 -0.66235 C 1.32511 1.30254 0.03668 H 3.338 0.4094 0.03828 H 1.53309 -1.02939 -1.14264 H 0.45831 -0.64264 -0.55115 H 1.13 2.37561 -0.08979 H 1.37343 1.11635 1.11945 H 3.13797 1.65304 -1.19485 H 1.66496 -0.9037 -3.57245 H 2.60369 0.68608 -3.46106 H -0.88555 1.94169 -1.54079 H -1.39793 0.19849 -1.88682 Iteration 1 RMS(Cart)= 0.09400658 RMS(Int)= 0.90973072 Iteration 2 RMS(Cart)= 0.05291325 RMS(Int)= 0.90410726 Iteration 3 RMS(Cart)= 0.04842680 RMS(Int)= 0.90232885 Iteration 4 RMS(Cart)= 0.04404600 RMS(Int)= 0.90318141 Iteration 5 RMS(Cart)= 0.03914185 RMS(Int)= 0.90599535 Iteration 6 RMS(Cart)= 0.03512511 RMS(Int)= 0.91016541 Iteration 7 RMS(Cart)= 0.03333110 RMS(Int)= 0.91349733 Iteration 8 RMS(Cart)= 0.01751022 RMS(Int)= 0.91574360 Iteration 9 RMS(Cart)= 0.00218240 RMS(Int)= 0.91663946 Iteration 10 RMS(Cart)= 0.00093635 RMS(Int)= 0.91698416 Iteration 11 RMS(Cart)= 0.00046519 RMS(Int)= 0.91712219 Iteration 12 RMS(Cart)= 0.00026074 RMS(Int)= 0.91718123 Iteration 13 RMS(Cart)= 0.00015731 RMS(Int)= 0.91720861 Iteration 14 RMS(Cart)= 0.00009809 RMS(Int)= 0.91722243 Iteration 15 RMS(Cart)= 0.00006196 RMS(Int)= 0.91722994 Iteration 16 RMS(Cart)= 0.00003933 RMS(Int)= 0.91723428 Iteration 17 RMS(Cart)= 0.00002501 RMS(Int)= 0.91723687 Iteration 18 RMS(Cart)= 0.00001592 RMS(Int)= 0.91723847 Iteration 19 RMS(Cart)= 0.00001013 RMS(Int)= 0.91723947 Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724010 Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724049 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724074 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724090 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724101 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724107 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724111 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724114 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724115 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724118 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9616 2 6.3533 4.6758 -1.7139 -1.6774 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6030 1.7139 1.6774 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9616 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0653 1.4000 0.3400 0.3347 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0709 19 2.1232 2.0948 -0.0751 -0.0284 0.3785 20 1.7110 1.7312 0.1168 0.0202 0.1728 21 1.9540 1.8678 0.0084 -0.0862 22 2.0329 2.0221 -0.0857 -0.0108 0.1259 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9942 25 2.0198 2.0469 0.0284 0.0271 0.9551 26 1.7453 1.4145 -0.3400 -0.3309 0.9731 27 1.9707 2.0940 0.0782 0.1234 1.5779 28 1.9730 2.0676 0.0751 0.0947 1.2600 29 1.9446 1.8976 -0.1168 -0.0470 0.4021 30 1.9707 2.0446 -0.0084 0.0739 31 1.8616 1.8988 0.0857 0.0373 0.4349 32 1.7453 1.4145 -0.3400 -0.3309 0.9731 33 1.9707 2.0446 -0.0084 0.0739 34 1.9446 1.8976 -0.1168 -0.0470 0.4021 35 1.9730 2.0676 0.0751 0.0947 1.2600 36 1.9707 2.0940 0.0782 0.1234 1.5779 37 1.8616 1.8988 0.0857 0.0373 0.4349 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9551 40 2.0766 2.0484 -0.0284 -0.0282 0.9942 41 1.0653 1.4000 0.3400 0.3347 0.9843 42 1.9540 1.8678 0.0084 -0.0862 43 1.7110 1.7312 0.1168 0.0202 0.1728 44 2.1232 2.0948 -0.0751 -0.0284 0.3785 45 2.1270 2.1215 -0.0782 -0.0055 0.0709 46 2.0329 2.0221 -0.0857 -0.0108 0.1259 47 1.7199 1.8924 0.1744 0.1725 0.9893 48 -1.4074 -1.2447 0.1742 0.1627 0.9341 49 3.1340 -2.7357 -2.6402 -5.8696 2.2232 50 0.0067 0.4104 0.5012 0.4037 0.8055 51 -0.0125 0.0758 -0.0093 0.0883 52 -3.1397 -3.0613 3.1321 0.0785 0.0251 53 0.0000 0.0000 0.0000 0.0000 54 -2.0082 -2.0694 -0.0466 -0.0612 1.3132 55 2.1310 2.1060 -0.0219 -0.0250 1.1424 56 -2.1310 -2.1060 0.0219 0.0250 1.1424 57 2.1440 2.1078 -0.0247 -0.0362 1.4642 58 0.0000 0.0000 0.0000 0.0000 59 2.0082 2.0694 0.0466 0.0612 1.3132 60 0.0000 0.0000 0.0000 0.0000 61 -2.1440 -2.1078 0.0247 0.0362 1.4642 62 -2.0687 -1.8995 0.1744 0.1692 0.9701 63 2.1464 2.5246 -2.6402 0.3782 -0.1433 64 0.0311 0.1269 -0.0093 0.0958 65 1.0590 1.2376 0.1742 0.1786 1.0252 66 -1.0091 -0.6215 0.5012 0.3876 0.7734 67 -3.1244 -3.0192 3.1321 0.1052 0.0336 68 0.0000 0.0000 0.0000 0.0000 69 2.1014 2.0504 -0.0466 -0.0510 1.0933 70 -2.0872 -2.0723 -0.0219 0.0150 -0.6846 71 2.0872 2.0723 0.0219 -0.0150 -0.6846 72 -2.0946 -2.1605 -0.0247 -0.0660 2.6654 73 0.0000 0.0000 0.0000 0.0000 74 -2.1014 -2.0504 0.0466 0.0510 1.0933 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1605 0.0247 0.0660 2.6654 77 2.0687 1.8995 -0.1744 -0.1692 0.9701 78 -1.0590 -1.2376 -0.1742 -0.1786 1.0252 79 -0.0311 -0.1269 0.0093 -0.0958 80 3.1244 3.0192 -3.1321 -0.1052 0.0336 81 -2.1464 -2.5246 2.6402 -0.3782 -0.1433 82 1.0091 0.6215 -0.5012 -0.3876 0.7734 83 -1.7199 -1.8924 -0.1744 -0.1725 0.9893 84 0.0125 -0.0758 0.0093 -0.0883 85 -3.1340 2.7357 2.6402 5.8696 2.2232 86 1.4074 1.2447 -0.1742 -0.1627 0.9341 87 3.1397 3.0613 -3.1321 -0.0785 0.0251 88 -0.0067 -0.4104 -0.5012 -0.4037 0.8055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4743 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4358 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.2125 61.0378 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5528 121.8702 112.9112 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0225 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.188 98.0318 111.4155 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.018 111.9561 112.9151 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8594 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3637 118.9816 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2813 115.7271 118.9816 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.043 100.0 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9795 112.9112 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7248 111.4155 98.0318 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1481 112.9151 111.9561 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7949 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0429 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1481 112.9151 111.9561 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7248 111.4155 98.0318 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9795 112.9112 121.8702 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7949 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2813 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3637 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.2125 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.018 111.9561 112.9151 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.188 98.0318 111.4155 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0225 121.6516 113.0432 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5528 121.8702 112.9112 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8594 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4275 98.5417 118.5282 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.3144 -80.6381 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7416 179.564 -122.9796 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5165 0.3842 57.8168 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3443 -0.714 -1.7805 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3976 -179.8938 179.0159 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5667 -115.0587 -120.4014 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6646 122.0967 119.5895 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6646 -122.0967 -119.5895 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7687 122.8446 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5667 115.0587 120.4014 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7687 -122.8446 -120.009 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8341 -118.5282 -98.5417 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6513 122.9796 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2695 1.7805 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.908 60.6754 80.6381 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6066 -57.8168 -0.3842 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.9884 -179.0159 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4808 120.4014 115.0587 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7313 -119.5895 -122.0967 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7313 119.5895 122.0967 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.7879 -120.009 -122.8446 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4808 -120.4014 -115.0587 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.7879 120.009 122.8446 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8341 118.5282 98.5417 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.908 -60.6754 -80.6381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2695 -1.7805 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.9884 179.0159 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6513 -122.9796 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6066 57.8168 0.3842 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4275 -98.5417 -118.5282 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3443 0.714 1.7805 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7416 -179.564 122.9796 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.3144 80.6381 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3976 179.8938 -179.0159 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5165 -0.3842 -57.8168 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.749433 2.798215 0.062262 2 6 0 -1.099341 1.455898 -0.219884 3 6 0 -0.948726 0.360983 0.674621 4 6 0 0.811564 -0.200963 -0.912441 5 6 0 0.340988 0.996095 -1.518472 6 6 0 1.038703 2.227380 -1.549905 7 1 0 -1.207617 3.633654 -0.473816 8 1 0 -1.515374 1.242489 -1.206569 9 1 0 -0.640835 0.963306 -1.995045 10 1 0 1.990407 2.330432 -1.021883 11 1 0 0.832833 2.982271 -2.313467 12 1 0 -0.260180 3.048898 1.007227 13 1 0 -1.686868 -0.445482 0.680128 14 1 0 -0.644785 0.567310 1.704289 15 1 0 1.836493 -0.224800 -0.532809 16 1 0 0.580693 -1.169366 -1.364285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415577 0.000000 3 C 2.520873 1.421852 0.000000 4 C 3.518782 2.622286 2.435810 0.000000 5 C 2.633510 1.993062 2.622286 1.421852 0.000000 6 C 2.474342 2.633510 3.518782 2.520873 1.415577 7 H 1.093284 2.195182 3.477974 4.355889 3.232058 8 H 2.148693 1.091867 2.153374 2.754034 1.898439 9 H 2.758840 1.898439 2.754034 2.153374 1.091867 10 H 2.983440 3.309767 3.923691 2.794567 2.178908 11 H 2.860338 3.232058 4.355889 3.477974 2.195182 12 H 1.093237 2.178908 2.794567 3.923691 3.309767 13 H 3.432508 2.184137 1.093284 2.972916 3.320268 14 H 2.772028 2.167638 1.093237 3.091678 3.397321 15 H 4.022405 3.397321 3.091678 1.093237 2.167638 16 H 4.421083 3.320268 2.972916 1.093284 2.184137 6 7 8 9 10 6 C 0.000000 7 H 2.860338 0.000000 8 H 2.758840 2.519784 0.000000 9 H 2.148693 3.125082 1.210147 0.000000 10 H 1.093237 3.496588 3.675354 3.120820 0.000000 11 H 1.093284 2.823483 3.125082 2.519784 1.852853 12 H 2.983440 1.852853 3.120820 3.675354 3.114261 13 H 4.421083 4.266218 2.537377 3.199284 4.911709 14 H 4.022405 3.803075 3.112376 3.720470 4.181488 15 H 2.772028 4.915054 3.720470 3.112376 2.606164 16 H 3.432508 5.201922 3.199284 2.537377 3.788551 11 12 13 14 15 11 H 0.000000 12 H 3.496588 0.000000 13 H 5.201922 3.788551 0.000000 14 H 4.915054 2.606164 1.777805 0.000000 15 H 3.803075 4.181488 3.732826 3.433480 0.000000 16 H 4.266218 4.911709 3.137749 3.732826 1.777805 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718967 1.047130 1.237171 2 6 0 -0.373744 0.179989 0.996531 3 6 0 -0.373744 -1.224524 1.217905 4 6 0 -0.373744 -1.224524 -1.217905 5 6 0 -0.373744 0.179989 -0.996531 6 6 0 0.718967 1.047130 -1.237171 7 1 0 0.573058 2.116478 1.411741 8 1 0 -1.290781 0.624935 0.605073 9 1 0 -1.290781 0.624935 -0.605073 10 1 0 1.681241 0.638691 -1.557131 11 1 0 0.573058 2.116478 -1.411741 12 1 0 1.681241 0.638691 1.557131 13 1 0 -1.281684 -1.722252 1.568874 14 1 0 0.489288 -1.673421 1.716740 15 1 0 0.489288 -1.673421 -1.716740 16 1 0 -1.281684 -1.722252 -1.568874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2842351 3.7917362 2.3171834 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5410082612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.73D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.392741805 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19133 -10.19130 -10.18604 -10.18603 -10.18342 Alpha occ. eigenvalues -- -10.18342 -0.82212 -0.74137 -0.67667 -0.64181 Alpha occ. eigenvalues -- -0.61127 -0.51459 -0.48453 -0.43758 -0.43394 Alpha occ. eigenvalues -- -0.40319 -0.39094 -0.37873 -0.36137 -0.35150 Alpha occ. eigenvalues -- -0.30435 -0.20234 -0.17824 Alpha virt. eigenvalues -- -0.03811 -0.03270 0.07070 0.11836 0.12673 Alpha virt. eigenvalues -- 0.14037 0.16686 0.16873 0.17395 0.18020 Alpha virt. eigenvalues -- 0.18039 0.21048 0.27988 0.28691 0.33395 Alpha virt. eigenvalues -- 0.36265 0.40258 0.46516 0.47347 0.53235 Alpha virt. eigenvalues -- 0.54558 0.56436 0.59092 0.60182 0.62174 Alpha virt. eigenvalues -- 0.62746 0.64095 0.64586 0.72318 0.75946 Alpha virt. eigenvalues -- 0.78450 0.80244 0.81936 0.84840 0.85703 Alpha virt. eigenvalues -- 0.86367 0.87479 0.88710 0.92243 0.92650 Alpha virt. eigenvalues -- 0.93383 0.96773 0.98388 0.99945 1.13172 Alpha virt. eigenvalues -- 1.13727 1.22736 1.25782 1.28995 1.36735 Alpha virt. eigenvalues -- 1.37458 1.45554 1.57736 1.60574 1.72573 Alpha virt. eigenvalues -- 1.72596 1.78159 1.84311 1.85435 1.90569 Alpha virt. eigenvalues -- 1.93644 1.97063 1.97776 2.00092 2.03911 Alpha virt. eigenvalues -- 2.09336 2.14900 2.16992 2.26768 2.28496 Alpha virt. eigenvalues -- 2.29547 2.37037 2.37171 2.41532 2.50125 Alpha virt. eigenvalues -- 2.54662 2.56277 2.75778 2.76412 2.81615 Alpha virt. eigenvalues -- 2.87575 4.14846 4.22064 4.25328 4.33447 Alpha virt. eigenvalues -- 4.42941 4.68443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141369 0.603322 -0.038139 -0.005063 -0.051046 -0.003549 2 C 0.603322 4.997566 0.567169 -0.048055 -0.210831 -0.051046 3 C -0.038139 0.567169 5.133219 0.042871 -0.048055 -0.005063 4 C -0.005063 -0.048055 0.042871 5.133219 0.567169 -0.038139 5 C -0.051046 -0.210831 -0.048055 0.567169 4.997566 0.603322 6 C -0.003549 -0.051046 -0.005063 -0.038139 0.603322 5.141369 7 H 0.365214 -0.027050 0.004080 -0.000058 -0.000216 0.001438 8 H -0.057991 0.414111 -0.058538 0.004092 -0.070846 0.002154 9 H 0.002154 -0.070846 0.004092 -0.058538 0.414111 -0.057991 10 H -0.000106 -0.000119 0.000492 -0.008679 -0.033669 0.369469 11 H 0.001438 -0.000216 -0.000058 0.004080 -0.027050 0.365214 12 H 0.369469 -0.033669 -0.008679 0.000492 -0.000119 -0.000106 13 H 0.003950 -0.026335 0.365212 -0.000516 -0.000013 -0.000011 14 H -0.009117 -0.035650 0.368696 0.000832 0.000567 0.000482 15 H 0.000482 0.000567 0.000832 0.368696 -0.035650 -0.009117 16 H -0.000011 -0.000013 -0.000516 0.365212 -0.026335 0.003950 7 8 9 10 11 12 1 C 0.365214 -0.057991 0.002154 -0.000106 0.001438 0.369469 2 C -0.027050 0.414111 -0.070846 -0.000119 -0.000216 -0.033669 3 C 0.004080 -0.058538 0.004092 0.000492 -0.000058 -0.008679 4 C -0.000058 0.004092 -0.058538 -0.008679 0.004080 0.000492 5 C -0.000216 -0.070846 0.414111 -0.033669 -0.027050 -0.000119 6 C 0.001438 0.002154 -0.057991 0.369469 0.365214 -0.000106 7 H 0.553688 -0.005722 0.000897 0.000294 -0.001015 -0.040483 8 H -0.005722 0.678575 -0.058912 -0.000435 0.000897 0.005573 9 H 0.000897 -0.058912 0.678575 0.005573 -0.005722 -0.000435 10 H 0.000294 -0.000435 0.005573 0.557412 -0.040483 -0.000973 11 H -0.001015 0.000897 -0.005722 -0.040483 0.553688 0.000294 12 H -0.040483 0.005573 -0.000435 -0.000973 0.000294 0.557412 13 H -0.000196 -0.006212 0.000674 0.000003 -0.000001 -0.000022 14 H 0.000015 0.005770 -0.000439 -0.000072 0.000005 0.005402 15 H 0.000005 -0.000439 0.005770 0.005402 0.000015 -0.000072 16 H -0.000001 0.000674 -0.006212 -0.000022 -0.000196 0.000003 13 14 15 16 1 C 0.003950 -0.009117 0.000482 -0.000011 2 C -0.026335 -0.035650 0.000567 -0.000013 3 C 0.365212 0.368696 0.000832 -0.000516 4 C -0.000516 0.000832 0.368696 0.365212 5 C -0.000013 0.000567 -0.035650 -0.026335 6 C -0.000011 0.000482 -0.009117 0.003950 7 H -0.000196 0.000015 0.000005 -0.000001 8 H -0.006212 0.005770 -0.000439 0.000674 9 H 0.000674 -0.000439 0.005770 -0.006212 10 H 0.000003 -0.000072 0.005402 -0.000022 11 H -0.000001 0.000005 0.000015 -0.000196 12 H -0.000022 0.005402 -0.000072 0.000003 13 H 0.565114 -0.048092 0.000211 -0.000712 14 H -0.048092 0.572392 -0.000678 0.000211 15 H 0.000211 -0.000678 0.572392 -0.048092 16 H -0.000712 0.000211 -0.048092 0.565114 Mulliken charges: 1 1 C -0.322376 2 C -0.078904 3 C -0.327615 4 C -0.327615 5 C -0.078904 6 C -0.322376 7 H 0.149109 8 H 0.147250 9 H 0.147250 10 H 0.145913 11 H 0.149109 12 H 0.145913 13 H 0.146947 14 H 0.139675 15 H 0.139675 16 H 0.146947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027354 2 C 0.068346 3 C -0.040993 4 C -0.040993 5 C 0.068346 6 C -0.027354 Electronic spatial extent (au): = 602.9564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2651 Y= 0.5654 Z= 0.0000 Tot= 0.6245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0338 YY= -36.9460 ZZ= -41.2697 XY= -0.1074 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0493 YY= 1.1372 ZZ= -3.1865 XY= -0.1074 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7255 YYY= 6.3600 ZZZ= 0.0000 XYY= -0.8114 XXY= -1.1896 XXZ= 0.0000 XZZ= 3.3191 YZZ= -4.1294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.0285 YYYY= -293.7509 ZZZZ= -412.1709 XXXY= -48.2351 XXXZ= 0.0000 YYYX= -47.0719 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.9443 XXZZ= -83.0054 YYZZ= -102.7074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.5858 N-N= 2.265410082612D+02 E-N=-9.948950658653D+02 KE= 2.321784822178D+02 Symmetry A' KE= 1.156909116913D+02 Symmetry A" KE= 1.164875705265D+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 -0.019769171 -0.032806478 0.006103284 2 6 -0.078009728 0.043817191 0.096630609 3 6 -0.014456076 0.024646339 -0.001893220 4 6 0.007078687 0.017771691 -0.021308769 5 6 0.109081478 -0.015908853 -0.072049136 6 6 -0.004311641 -0.037741061 -0.007833086 7 1 0.007788678 -0.005957151 -0.004616319 8 1 -0.041471759 0.015099835 0.043568273 9 1 0.047909830 -0.013433888 -0.037017362 10 1 -0.004432229 -0.001555300 -0.001083013 11 1 -0.006680306 -0.001338147 0.008428787 12 1 -0.001341229 -0.002542055 -0.003869831 13 1 0.008822647 -0.003792069 -0.014429340 14 1 0.009767122 0.002610190 -0.005486180 15 1 -0.004730803 0.007238434 0.007585018 16 1 -0.015245501 0.003891324 0.007270286 ------------------------------------------------------------------- Cartesian Forces: Max 0.109081478 RMS 0.031679919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095273823 RMS 0.029388848 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 Eigenvalues --- 0.00732 0.01765 0.01841 0.01841 0.03174 Eigenvalues --- 0.03227 0.03674 0.03863 0.04863 0.04879 Eigenvalues --- 0.05072 0.05101 0.05184 0.05972 0.07410 Eigenvalues --- 0.07468 0.07728 0.08233 0.08389 0.08832 Eigenvalues --- 0.08839 0.10066 0.10233 0.12572 0.15996 Eigenvalues --- 0.16000 0.17476 0.21944 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40744 Eigenvalues --- 0.41722 0.428841000.000001000.000001000.00000 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: D29 D14 D26 D30 D15 1 0.23031 0.22306 0.22214 0.22214 0.22132 D11 D12 D27 D23 D28 1 0.22132 0.21957 0.21396 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05482 -0.05482 0.00816 0.05101 2 R2 -0.58247 0.58247 0.00000 0.01765 3 R3 0.00413 -0.00413 -0.02967 0.01841 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05482 0.05482 -0.05597 0.03174 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03674 8 R8 -0.00413 0.00413 0.06272 0.03863 9 R9 -0.00304 0.00304 0.00111 0.04863 10 R10 -0.05482 0.05482 0.00000 0.04879 11 R11 -0.00304 0.00304 0.00000 0.05072 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05482 -0.05482 -0.00490 0.05184 14 R14 0.00000 0.00000 -0.00177 0.05972 15 R15 0.00304 -0.00304 0.00000 0.07410 16 R16 0.00413 -0.00413 -0.00847 0.07468 17 A1 0.11363 -0.11363 -0.01103 0.07728 18 A2 -0.01403 0.01403 0.00000 0.08233 19 A3 -0.01328 0.01328 -0.00030 0.08389 20 A4 0.03512 -0.03512 0.00000 0.08832 21 A5 -0.00558 0.00558 0.00056 0.08839 22 A6 -0.01876 0.01876 0.00000 0.10066 23 A7 0.00037 -0.00037 -0.06806 0.10233 24 A8 -0.00979 0.00979 0.00000 0.12572 25 A9 0.00942 -0.00942 0.00081 0.15996 26 A10 -0.11333 0.11333 0.00000 0.16000 27 A11 0.03654 -0.03654 0.00000 0.17476 28 A12 0.03443 -0.03443 0.05545 0.21944 29 A13 -0.03828 0.03828 -0.00141 0.34433 30 A14 0.00293 -0.00293 0.00000 0.34436 31 A15 0.03175 -0.03175 -0.00439 0.34436 32 A16 -0.11333 0.11333 0.00000 0.34436 33 A17 0.00293 -0.00293 0.00098 0.34440 34 A18 -0.03828 0.03828 0.00000 0.34441 35 A19 0.03443 -0.03443 -0.00324 0.34441 36 A20 0.03654 -0.03654 0.00000 0.34441 37 A21 0.03175 -0.03175 -0.01870 0.34598 38 A22 0.00037 -0.00037 -0.00140 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38109 40 A24 -0.00979 0.00979 0.00000 0.40744 41 A25 0.11363 -0.11363 -0.01641 0.41722 42 A26 -0.00558 0.00558 -0.04953 0.42884 43 A27 0.03512 -0.03512 0.000001000.00000 44 A28 -0.01328 0.01328 0.000001000.00000 45 A29 -0.01403 0.01403 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 0.05546 -0.05546 0.000001000.00000 48 D2 0.05515 -0.05515 0.000001000.00000 49 D3 0.16696 -0.16696 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.00131 0.00131 0.000001000.00000 52 D6 -0.00163 0.00163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01520 0.01520 0.000001000.00000 55 D9 -0.00822 0.00822 0.000001000.00000 56 D10 0.00822 -0.00822 0.000001000.00000 57 D11 -0.00698 0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01520 -0.01520 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00698 -0.00698 0.000001000.00000 62 D16 0.05566 -0.05566 0.000001000.00000 63 D17 0.16250 -0.16250 0.000001000.00000 64 D18 0.00243 -0.00243 0.000001000.00000 65 D19 0.05593 -0.05593 0.000001000.00000 66 D20 0.16277 -0.16277 0.000001000.00000 67 D21 0.00270 -0.00270 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01714 0.01714 0.000001000.00000 70 D24 -0.00433 0.00433 0.000001000.00000 71 D25 0.00433 -0.00433 0.000001000.00000 72 D26 -0.01280 0.01280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01714 -0.01714 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01280 -0.01280 0.000001000.00000 77 D31 -0.05566 0.05566 0.000001000.00000 78 D32 -0.05593 0.05593 0.000001000.00000 79 D33 -0.00243 0.00243 0.000001000.00000 80 D34 -0.00270 0.00270 0.000001000.00000 81 D35 -0.16250 0.16250 0.000001000.00000 82 D36 -0.16277 0.16277 0.000001000.00000 83 D37 -0.05546 0.05546 0.000001000.00000 84 D38 0.00131 -0.00131 0.000001000.00000 85 D39 -0.16696 0.16696 0.000001000.00000 86 D40 -0.05515 0.05515 0.000001000.00000 87 D41 0.00163 -0.00163 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.228725182D-02 Lambda=-9.96427942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.03484805 RMS(Int)= 0.00182788 Iteration 2 RMS(Cart)= 0.00266146 RMS(Int)= 0.00022954 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00022953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022953 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.05914 0.00000 0.01586 0.01587 2.69092 R2 4.67583 0.09527 0.00000 -0.18231 -0.18234 4.49349 R3 2.06601 -0.00555 0.00000 0.00109 0.00109 2.06709 R4 2.06592 -0.00453 0.00000 0.00077 0.00077 2.06669 R5 2.68691 -0.04423 0.00000 -0.02112 -0.02113 2.66578 R6 2.06333 -0.02652 0.00000 -0.00159 -0.00159 2.06174 R7 4.60301 0.08277 0.00000 0.21681 0.21684 4.81986 R8 2.06601 -0.00324 0.00000 -0.00162 -0.00162 2.06439 R9 2.06592 -0.00195 0.00000 -0.00116 -0.00116 2.06476 R10 2.68691 -0.04423 0.00000 -0.02112 -0.02113 2.66578 R11 2.06592 -0.00195 0.00000 -0.00116 -0.00116 2.06476 R12 2.06601 -0.00324 0.00000 -0.00162 -0.00162 2.06439 R13 2.67505 -0.05914 0.00000 0.01586 0.01587 2.69092 R14 2.06333 -0.02652 0.00000 -0.00159 -0.00159 2.06174 R15 2.06592 -0.00453 0.00000 0.00077 0.00077 2.06669 R16 2.06601 -0.00555 0.00000 0.00109 0.00109 2.06709 A1 1.39997 0.03581 0.00000 0.04417 0.04410 1.44407 A2 2.12150 -0.00275 0.00000 -0.00528 -0.00621 2.11528 A3 2.09479 -0.00527 0.00000 -0.00504 -0.00536 2.08942 A4 1.73116 0.01245 0.00000 0.01376 0.01399 1.74515 A5 1.86782 -0.04326 0.00000 -0.00715 -0.00713 1.86068 A6 2.02213 0.00589 0.00000 -0.00606 -0.00633 2.01579 A7 2.18785 0.05150 0.00000 0.00371 0.00372 2.19157 A8 2.04838 -0.02655 0.00000 -0.00524 -0.00525 2.04313 A9 2.04695 -0.02503 0.00000 0.00152 0.00151 2.04846 A10 1.41447 0.03911 0.00000 -0.03357 -0.03360 1.38087 A11 2.09404 -0.00774 0.00000 0.01178 0.01116 2.10520 A12 2.06763 -0.01091 0.00000 0.01059 0.01015 2.07778 A13 1.89761 0.00959 0.00000 -0.01208 -0.01189 1.88572 A14 2.04462 -0.04635 0.00000 -0.00477 -0.00464 2.03998 A15 1.89883 0.01489 0.00000 0.01230 0.01196 1.91079 A16 1.41447 0.03911 0.00000 -0.03357 -0.03360 1.38087 A17 2.04462 -0.04635 0.00000 -0.00477 -0.00464 2.03998 A18 1.89761 0.00959 0.00000 -0.01208 -0.01189 1.88572 A19 2.06763 -0.01091 0.00000 0.01059 0.01015 2.07778 A20 2.09404 -0.00774 0.00000 0.01178 0.01116 2.10520 A21 1.89883 0.01489 0.00000 0.01230 0.01196 1.91079 A22 2.18785 0.05150 0.00000 0.00371 0.00372 2.19157 A23 2.04695 -0.02503 0.00000 0.00152 0.00151 2.04846 A24 2.04838 -0.02655 0.00000 -0.00524 -0.00525 2.04313 A25 1.39997 0.03581 0.00000 0.04417 0.04410 1.44407 A26 1.86782 -0.04326 0.00000 -0.00715 -0.00713 1.86068 A27 1.73116 0.01245 0.00000 0.01376 0.01399 1.74515 A28 2.09479 -0.00527 0.00000 -0.00504 -0.00536 2.08942 A29 2.12150 -0.00275 0.00000 -0.00528 -0.00621 2.11528 A30 2.02213 0.00589 0.00000 -0.00606 -0.00633 2.01579 D1 1.89242 -0.05796 0.00000 0.00947 0.00947 1.90189 D2 -1.24467 -0.03989 0.00000 0.01227 0.01227 -1.23240 D3 -2.73566 -0.02140 0.00000 0.05292 0.05278 -2.68287 D4 0.41044 -0.00333 0.00000 0.05571 0.05559 0.46603 D5 0.07582 -0.02793 0.00000 -0.00684 -0.00679 0.06903 D6 -3.06127 -0.00986 0.00000 -0.00404 -0.00399 -3.06525 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06938 -0.00489 0.00000 -0.00618 -0.00601 -2.07539 D9 2.10599 -0.00104 0.00000 -0.00303 -0.00261 2.10338 D10 -2.10599 0.00104 0.00000 0.00303 0.00261 -2.10338 D11 2.10781 -0.00386 0.00000 -0.00315 -0.00339 2.10442 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06938 0.00489 0.00000 0.00618 0.00601 2.07539 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10781 0.00386 0.00000 0.00315 0.00339 -2.10442 D16 -1.89951 0.05665 0.00000 0.02860 0.02854 -1.87097 D17 2.52464 0.02393 0.00000 0.06110 0.06127 2.58591 D18 0.12688 0.02338 0.00000 0.00643 0.00629 0.13317 D19 1.23758 0.03859 0.00000 0.02579 0.02572 1.26329 D20 -0.62145 0.00587 0.00000 0.05829 0.05844 -0.56301 D21 -3.01922 0.00532 0.00000 0.00362 0.00347 -3.01575 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05043 0.00297 0.00000 -0.00514 -0.00515 2.04528 D24 -2.07225 -0.00362 0.00000 -0.00229 -0.00245 -2.07471 D25 2.07225 0.00362 0.00000 0.00229 0.00245 2.07471 D26 -2.16051 0.00659 0.00000 -0.00285 -0.00269 -2.16320 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05043 -0.00297 0.00000 0.00514 0.00515 -2.04528 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16051 -0.00659 0.00000 0.00285 0.00269 2.16320 D31 1.89951 -0.05665 0.00000 -0.02860 -0.02854 1.87097 D32 -1.23758 -0.03859 0.00000 -0.02579 -0.02572 -1.26329 D33 -0.12688 -0.02338 0.00000 -0.00643 -0.00629 -0.13317 D34 3.01922 -0.00532 0.00000 -0.00362 -0.00347 3.01575 D35 -2.52464 -0.02393 0.00000 -0.06110 -0.06127 -2.58591 D36 0.62145 -0.00587 0.00000 -0.05829 -0.05844 0.56301 D37 -1.89242 0.05796 0.00000 -0.00947 -0.00947 -1.90189 D38 -0.07582 0.02793 0.00000 0.00684 0.00679 -0.06903 D39 2.73566 0.02140 0.00000 -0.05292 -0.05278 2.68287 D40 1.24467 0.03989 0.00000 -0.01227 -0.01227 1.23240 D41 3.06127 0.00986 0.00000 0.00404 0.00399 3.06525 D42 -0.41044 0.00333 0.00000 -0.05571 -0.05559 -0.46603 Item Value Threshold Converged? Maximum Force 0.095274 0.000450 NO RMS Force 0.029389 0.000300 NO Maximum Displacement 0.090020 0.001800 NO RMS Displacement 0.036514 0.001200 NO Predicted change in Energy=-4.823140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709273 2.792038 0.034946 2 6 0 -1.109228 1.447284 -0.208728 3 6 0 -0.994875 0.378790 0.705187 4 6 0 0.848341 -0.209629 -0.956640 5 6 0 0.349062 0.981747 -1.523509 6 6 0 1.009131 2.243463 -1.514352 7 1 0 -1.179886 3.627390 -0.491587 8 1 0 -1.534128 1.225638 -1.188863 9 1 0 -0.628945 0.936672 -2.004968 10 1 0 1.957689 2.355180 -0.981607 11 1 0 0.812774 2.991263 -2.288151 12 1 0 -0.212544 3.047994 0.975055 13 1 0 -1.723879 -0.434815 0.704022 14 1 0 -0.685690 0.589517 1.731746 15 1 0 1.871575 -0.226852 -0.573861 16 1 0 0.608398 -1.179359 -1.398738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423975 0.000000 3 C 2.520825 1.410672 0.000000 4 C 3.524117 2.671481 2.550558 0.000000 5 C 2.612662 2.017916 2.671481 1.410672 0.000000 6 C 2.377850 2.612662 3.524117 2.520825 1.423975 7 H 1.093859 2.199514 3.466973 4.364938 3.225208 8 H 2.152139 1.091023 2.143682 2.791071 1.928179 9 H 2.758638 1.928179 2.791071 2.143682 1.091023 10 H 2.887371 3.290532 3.933068 2.794552 2.183497 11 H 2.784438 3.225208 4.364938 3.466973 2.199514 12 H 1.093645 2.183497 2.794552 3.933068 3.290532 13 H 3.448139 2.180184 1.092429 3.069986 3.356430 14 H 2.780429 2.163467 1.092623 3.196764 3.438203 15 H 4.018098 3.438203 3.196764 1.092623 2.163467 16 H 4.423087 3.356430 3.069986 1.092429 2.180184 6 7 8 9 10 6 C 0.000000 7 H 2.784438 0.000000 8 H 2.758638 2.525884 0.000000 9 H 2.152139 3.135892 1.252552 0.000000 10 H 1.093645 3.420967 3.675814 3.122516 0.000000 11 H 1.093859 2.757352 3.135892 2.525884 1.849997 12 H 2.887371 1.849997 3.122516 3.675814 3.003070 13 H 4.423087 4.269299 2.525098 3.227767 4.917251 14 H 4.018098 3.796856 3.107162 3.753234 4.179391 15 H 2.780429 4.916641 3.753234 3.107162 2.615446 16 H 3.448139 5.208235 3.227767 2.525098 3.806251 11 12 13 14 15 11 H 0.000000 12 H 3.420967 0.000000 13 H 5.208235 3.806251 0.000000 14 H 4.916641 2.615446 1.784183 0.000000 15 H 3.796856 4.179391 3.821455 3.538628 0.000000 16 H 4.269299 4.917251 3.227299 3.821455 1.784183 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728044 1.047800 1.188925 2 6 0 -0.378462 0.169757 1.008958 3 6 0 -0.378462 -1.215548 1.275279 4 6 0 -0.378462 -1.215548 -1.275279 5 6 0 -0.378462 0.169757 -1.008958 6 6 0 0.728044 1.047800 -1.188925 7 1 0 0.579641 2.114804 1.378676 8 1 0 -1.301920 0.606921 0.626276 9 1 0 -1.301920 0.606921 -0.626276 10 1 0 1.695186 0.644106 -1.501535 11 1 0 0.579641 2.114804 -1.378676 12 1 0 1.695186 0.644106 1.501535 13 1 0 -1.288057 -1.717089 1.613650 14 1 0 0.488431 -1.660801 1.769314 15 1 0 0.488431 -1.660801 -1.769314 16 1 0 -1.288057 -1.717089 -1.613650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2863496 3.7516152 2.3032276 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1330291781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.74D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001022 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.403869716 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0097 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 -0.004263167 -0.024717364 -0.001568452 2 6 -0.075222192 0.024825525 0.095929994 3 6 -0.025051557 0.035641075 -0.000076049 4 6 0.012927657 0.023516784 -0.034317766 5 6 0.101964982 -0.031738807 -0.063820366 6 6 -0.009529138 -0.023036282 0.003179300 7 1 0.005893926 -0.006646958 -0.003304000 8 1 -0.036901012 0.014064098 0.038925314 9 1 0.042988673 -0.011439478 -0.033102506 10 1 -0.004492479 -0.001979501 -0.001622604 11 1 -0.005590150 -0.002980840 0.007049940 12 1 -0.001988137 -0.002778974 -0.003880496 13 1 0.010046336 -0.005061430 -0.014570349 14 1 0.009434734 0.002360052 -0.005022181 15 1 -0.004362460 0.006764597 0.007417244 16 1 -0.015856015 0.003207505 0.008782978 ------------------------------------------------------------------- Cartesian Forces: Max 0.101964982 RMS 0.030039270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087400923 RMS 0.027004126 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 --- -0.06740 0.00726 0.01771 0.01841 0.01841 Eigenvalues --- 0.03218 0.03231 0.03751 0.03894 0.04710 Eigenvalues --- 0.04721 0.05252 0.05377 0.05999 0.07395 Eigenvalues --- 0.07462 0.07775 0.08133 0.08305 0.08696 Eigenvalues --- 0.08775 0.10067 0.10130 0.12502 0.15963 Eigenvalues --- 0.16000 0.17511 0.21742 0.34433 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34544 0.34598 0.37990 0.38178 Eigenvalues --- 0.40703 0.426641000.000001000.000001000.00000 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: R2 R7 D42 D4 D3 1 0.57634 -0.57534 0.17172 -0.17172 -0.17141 D39 D35 D17 D20 D36 1 0.17141 0.16916 -0.16916 -0.16877 0.16877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05441 -0.05441 -0.01301 -0.06740 2 R2 -0.57634 0.57634 0.00000 0.00726 3 R3 0.00408 -0.00408 0.00000 0.01771 4 R4 0.00300 -0.00300 0.02576 0.01841 5 R5 -0.05436 0.05436 0.00000 0.01841 6 R6 0.00005 -0.00005 0.00000 0.03218 7 R7 0.57534 -0.57534 -0.04859 0.03231 8 R8 -0.00406 0.00406 0.00000 0.03751 9 R9 -0.00298 0.00298 0.06067 0.03894 10 R10 -0.05436 0.05436 -0.00258 0.04710 11 R11 -0.00298 0.00298 0.00000 0.04721 12 R12 -0.00406 0.00406 0.00000 0.05252 13 R13 0.05441 -0.05441 -0.00831 0.05377 14 R14 0.00005 -0.00005 -0.00448 0.05999 15 R15 0.00300 -0.00300 -0.00087 0.07395 16 R16 0.00408 -0.00408 0.00000 0.07462 17 A1 0.11195 -0.11195 -0.00450 0.07775 18 A2 -0.01953 0.01953 0.00000 0.08133 19 A3 -0.01608 0.01608 -0.00457 0.08305 20 A4 0.04181 -0.04181 0.00064 0.08696 21 A5 0.00163 -0.00163 0.00000 0.08775 22 A6 -0.02320 0.02320 0.00000 0.10067 23 A7 -0.00018 0.00018 -0.06358 0.10130 24 A8 -0.00940 0.00940 0.00000 0.12502 25 A9 0.00958 -0.00958 0.00165 0.15963 26 A10 -0.11236 0.11236 0.00000 0.16000 27 A11 0.03329 -0.03329 0.00000 0.17511 28 A12 0.03268 -0.03268 0.04804 0.21742 29 A13 -0.04281 0.04281 -0.00281 0.34433 30 A14 -0.00295 0.00295 -0.00337 0.34434 31 A15 0.03526 -0.03526 0.00000 0.34436 32 A16 -0.11236 0.11236 0.00000 0.34436 33 A17 -0.00295 0.00295 -0.00112 0.34440 34 A18 -0.04281 0.04281 -0.00211 0.34441 35 A19 0.03268 -0.03268 0.00000 0.34441 36 A20 0.03329 -0.03329 0.00000 0.34441 37 A21 0.03526 -0.03526 -0.01540 0.34544 38 A22 -0.00018 0.00018 0.00000 0.34598 39 A23 0.00958 -0.00958 -0.01487 0.37990 40 A24 -0.00940 0.00940 0.00000 0.38178 41 A25 0.11195 -0.11195 0.00000 0.40703 42 A26 0.00163 -0.00163 -0.04817 0.42664 43 A27 0.04181 -0.04181 0.000001000.00000 44 A28 -0.01608 0.01608 0.000001000.00000 45 A29 -0.01953 0.01953 0.000001000.00000 46 A30 -0.02320 0.02320 0.000001000.00000 47 D1 0.05497 -0.05497 0.000001000.00000 48 D2 0.05528 -0.05528 0.000001000.00000 49 D3 0.17141 -0.17141 0.000001000.00000 50 D4 0.17172 -0.17172 0.000001000.00000 51 D5 -0.00890 0.00890 0.000001000.00000 52 D6 -0.00859 0.00859 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01352 0.01352 0.000001000.00000 55 D9 -0.00721 0.00721 0.000001000.00000 56 D10 0.00721 -0.00721 0.000001000.00000 57 D11 -0.00632 0.00632 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01352 -0.01352 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00632 -0.00632 0.000001000.00000 62 D16 0.05482 -0.05482 0.000001000.00000 63 D17 0.16916 -0.16916 0.000001000.00000 64 D18 -0.00584 0.00584 0.000001000.00000 65 D19 0.05443 -0.05443 0.000001000.00000 66 D20 0.16877 -0.16877 0.000001000.00000 67 D21 -0.00623 0.00623 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01640 0.01640 0.000001000.00000 70 D24 -0.00685 0.00685 0.000001000.00000 71 D25 0.00685 -0.00685 0.000001000.00000 72 D26 -0.00954 0.00954 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01640 -0.01640 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00954 -0.00954 0.000001000.00000 77 D31 -0.05482 0.05482 0.000001000.00000 78 D32 -0.05443 0.05443 0.000001000.00000 79 D33 0.00584 -0.00584 0.000001000.00000 80 D34 0.00623 -0.00623 0.000001000.00000 81 D35 -0.16916 0.16916 0.000001000.00000 82 D36 -0.16877 0.16877 0.000001000.00000 83 D37 -0.05497 0.05497 0.000001000.00000 84 D38 0.00890 -0.00890 0.000001000.00000 85 D39 -0.17141 0.17141 0.000001000.00000 86 D40 -0.05528 0.05528 0.000001000.00000 87 D41 0.00859 -0.00859 0.000001000.00000 88 D42 -0.17172 0.17172 0.000001000.00000 RFO step: Lambda0=2.425172094D-03 Lambda=-8.94332907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.06927136 RMS(Int)= 0.00339996 Iteration 2 RMS(Cart)= 0.00461874 RMS(Int)= 0.00043799 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00043796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043796 ClnCor: largest displacement from symmetrization is 7.67D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69092 -0.04344 0.00000 -0.03128 -0.03130 2.65963 R2 4.49349 0.07595 0.00000 0.22297 0.22315 4.71664 R3 2.06709 -0.00602 0.00000 -0.00391 -0.00391 2.06319 R4 2.06669 -0.00489 0.00000 -0.00314 -0.00314 2.06355 R5 2.66578 -0.05464 0.00000 -0.01798 -0.01796 2.64783 R6 2.06174 -0.02346 0.00000 -0.01438 -0.01438 2.04736 R7 4.81986 0.08740 0.00000 0.10433 0.10415 4.92401 R8 2.06439 -0.00292 0.00000 -0.00127 -0.00127 2.06312 R9 2.06476 -0.00159 0.00000 -0.00064 -0.00064 2.06412 R10 2.66578 -0.05464 0.00000 -0.01798 -0.01796 2.64783 R11 2.06476 -0.00159 0.00000 -0.00064 -0.00064 2.06412 R12 2.06439 -0.00292 0.00000 -0.00127 -0.00127 2.06312 R13 2.69092 -0.04344 0.00000 -0.03128 -0.03130 2.65963 R14 2.06174 -0.02346 0.00000 -0.01438 -0.01438 2.04736 R15 2.06669 -0.00489 0.00000 -0.00314 -0.00314 2.06355 R16 2.06709 -0.00602 0.00000 -0.00391 -0.00391 2.06319 A1 1.44407 0.03569 0.00000 0.03759 0.03694 1.48101 A2 2.11528 -0.00374 0.00000 -0.00327 -0.00370 2.11158 A3 2.08942 -0.00546 0.00000 -0.00376 -0.00313 2.08629 A4 1.74515 0.01098 0.00000 0.01201 0.01234 1.75749 A5 1.86068 -0.03987 0.00000 -0.04798 -0.04784 1.81285 A6 2.01579 0.00605 0.00000 0.00587 0.00576 2.02156 A7 2.19157 0.04581 0.00000 0.03229 0.03242 2.22399 A8 2.04313 -0.02186 0.00000 -0.01478 -0.01501 2.02812 A9 2.04846 -0.02405 0.00000 -0.01767 -0.01790 2.03056 A10 1.38087 0.03236 0.00000 0.06120 0.06034 1.44121 A11 2.10520 -0.00566 0.00000 -0.00980 -0.01072 2.09448 A12 2.07778 -0.00896 0.00000 -0.01419 -0.01291 2.06487 A13 1.88572 0.00867 0.00000 0.01315 0.01376 1.89948 A14 2.03998 -0.04222 0.00000 -0.05450 -0.05447 1.98551 A15 1.91079 0.01354 0.00000 0.00980 0.00938 1.92017 A16 1.38087 0.03236 0.00000 0.06120 0.06034 1.44121 A17 2.03998 -0.04222 0.00000 -0.05450 -0.05447 1.98551 A18 1.88572 0.00867 0.00000 0.01315 0.01376 1.89948 A19 2.07778 -0.00896 0.00000 -0.01419 -0.01291 2.06487 A20 2.10520 -0.00566 0.00000 -0.00980 -0.01072 2.09448 A21 1.91079 0.01354 0.00000 0.00980 0.00938 1.92017 A22 2.19157 0.04581 0.00000 0.03229 0.03242 2.22399 A23 2.04846 -0.02405 0.00000 -0.01767 -0.01790 2.03056 A24 2.04313 -0.02186 0.00000 -0.01478 -0.01501 2.02812 A25 1.44407 0.03569 0.00000 0.03759 0.03694 1.48101 A26 1.86068 -0.03987 0.00000 -0.04798 -0.04784 1.81285 A27 1.74515 0.01098 0.00000 0.01201 0.01234 1.75749 A28 2.08942 -0.00546 0.00000 -0.00376 -0.00313 2.08629 A29 2.11528 -0.00374 0.00000 -0.00327 -0.00370 2.11158 A30 2.01579 0.00605 0.00000 0.00587 0.00576 2.02156 D1 1.90189 -0.05276 0.00000 -0.09654 -0.09668 1.80521 D2 -1.23240 -0.03530 0.00000 -0.06804 -0.06795 -1.30035 D3 -2.68287 -0.01851 0.00000 -0.05998 -0.06025 -2.74313 D4 0.46603 -0.00106 0.00000 -0.03148 -0.03153 0.43450 D5 0.06903 -0.02659 0.00000 -0.06213 -0.06218 0.00686 D6 -3.06525 -0.00913 0.00000 -0.03363 -0.03345 -3.09871 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07539 -0.00319 0.00000 -0.00532 -0.00474 -2.08013 D9 2.10338 0.00033 0.00000 0.00101 0.00147 2.10485 D10 -2.10338 -0.00033 0.00000 -0.00101 -0.00147 -2.10485 D11 2.10442 -0.00351 0.00000 -0.00633 -0.00621 2.09821 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07539 0.00319 0.00000 0.00532 0.00474 2.08013 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10442 0.00351 0.00000 0.00633 0.00621 -2.09821 D16 -1.87097 0.05318 0.00000 0.08467 0.08493 -1.78604 D17 2.58591 0.02468 0.00000 0.03459 0.03507 2.62098 D18 0.13317 0.02137 0.00000 0.05365 0.05367 0.18684 D19 1.26329 0.03568 0.00000 0.05610 0.05618 1.31948 D20 -0.56301 0.00719 0.00000 0.00602 0.00632 -0.55669 D21 -3.01575 0.00387 0.00000 0.02508 0.02492 -2.99083 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04528 0.00333 0.00000 0.01050 0.00932 2.05460 D24 -2.07471 -0.00231 0.00000 -0.00544 -0.00632 -2.08103 D25 2.07471 0.00231 0.00000 0.00544 0.00632 2.08103 D26 -2.16320 0.00564 0.00000 0.01594 0.01564 -2.14756 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04528 -0.00333 0.00000 -0.01050 -0.00932 -2.05460 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16320 -0.00564 0.00000 -0.01594 -0.01564 2.14756 D31 1.87097 -0.05318 0.00000 -0.08467 -0.08493 1.78604 D32 -1.26329 -0.03568 0.00000 -0.05610 -0.05618 -1.31948 D33 -0.13317 -0.02137 0.00000 -0.05365 -0.05367 -0.18684 D34 3.01575 -0.00387 0.00000 -0.02508 -0.02492 2.99083 D35 -2.58591 -0.02468 0.00000 -0.03459 -0.03507 -2.62098 D36 0.56301 -0.00719 0.00000 -0.00602 -0.00632 0.55669 D37 -1.90189 0.05276 0.00000 0.09654 0.09668 -1.80521 D38 -0.06903 0.02659 0.00000 0.06213 0.06218 -0.00686 D39 2.68287 0.01851 0.00000 0.05998 0.06025 2.74313 D40 1.23240 0.03530 0.00000 0.06804 0.06795 1.30035 D41 3.06525 0.00913 0.00000 0.03363 0.03345 3.09871 D42 -0.46603 0.00106 0.00000 0.03148 0.03153 -0.43450 Item Value Threshold Converged? Maximum Force 0.087401 0.000450 NO RMS Force 0.027004 0.000300 NO Maximum Displacement 0.285668 0.001800 NO RMS Displacement 0.071858 0.001200 NO Predicted change in Energy=-8.862924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755976 2.802500 0.070060 2 6 0 -1.189258 1.479343 -0.135697 3 6 0 -1.017112 0.384007 0.720972 4 6 0 0.865935 -0.217128 -0.976765 5 6 0 0.432088 0.961753 -1.597488 6 6 0 1.047767 2.226683 -1.556178 7 1 0 -1.234760 3.637317 -0.445553 8 1 0 -1.685297 1.279453 -1.077914 9 1 0 -0.499790 0.900998 -2.146757 10 1 0 1.968247 2.358910 -0.983762 11 1 0 0.861878 2.967997 -2.335862 12 1 0 -0.213800 3.055495 0.983551 13 1 0 -1.753156 -0.422265 0.730955 14 1 0 -0.653327 0.570734 1.733829 15 1 0 1.865833 -0.233470 -0.537423 16 1 0 0.639250 -1.186004 -1.426016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407414 0.000000 3 C 2.518132 1.401171 0.000000 4 C 3.583935 2.794500 2.605675 0.000000 5 C 2.753283 2.243546 2.794500 1.401171 0.000000 6 C 2.495937 2.753283 3.583935 2.518132 1.407414 7 H 1.091791 2.180580 3.462972 4.421747 3.356185 8 H 2.121593 1.083414 2.117614 2.959522 2.203228 9 H 2.931829 2.203228 2.959522 2.117614 1.083414 10 H 2.954438 3.385660 3.964685 2.801983 2.165292 11 H 2.904015 3.356185 4.421747 3.462972 2.180580 12 H 1.091983 2.165292 2.801983 3.964685 3.385660 13 H 3.439515 2.164527 1.091758 3.133373 3.480294 14 H 2.785578 2.146606 1.092284 3.205652 3.525435 15 H 4.057096 3.525435 3.205652 1.092284 2.146606 16 H 4.482529 3.480294 3.133373 1.091758 2.164527 6 7 8 9 10 6 C 0.000000 7 H 2.904015 0.000000 8 H 2.931829 2.482416 0.000000 9 H 2.121593 3.304802 1.640451 0.000000 10 H 1.091983 3.490450 3.810836 3.093424 0.000000 11 H 1.091791 2.901233 3.304802 2.482416 1.850193 12 H 2.954438 1.850193 3.093424 3.810836 3.019417 13 H 4.482529 4.258299 2.484443 3.406343 4.952174 14 H 4.057096 3.806796 3.077847 3.897639 4.177981 15 H 2.785578 4.960353 3.897639 3.077847 2.632516 16 H 3.439515 5.266654 3.406343 2.484443 3.811592 11 12 13 14 15 11 H 0.000000 12 H 3.490450 0.000000 13 H 5.266654 3.811592 0.000000 14 H 4.960353 2.632516 1.789253 0.000000 15 H 3.806796 4.177981 3.839466 3.485899 0.000000 16 H 4.258299 4.952174 3.310502 3.839466 1.789253 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717665 1.050416 1.247969 2 6 0 -0.374238 0.171419 1.121773 3 6 0 -0.374238 -1.218004 1.302837 4 6 0 -0.374238 -1.218004 -1.302837 5 6 0 -0.374238 0.171419 -1.121773 6 6 0 0.717665 1.050416 -1.247969 7 1 0 0.563989 2.112172 1.450616 8 1 0 -1.314646 0.616937 0.820225 9 1 0 -1.314646 0.616937 -0.820225 10 1 0 1.700738 0.653570 -1.509708 11 1 0 0.563989 2.112172 -1.450616 12 1 0 1.700738 0.653570 1.509708 13 1 0 -1.275940 -1.722655 1.655251 14 1 0 0.510723 -1.683009 1.742949 15 1 0 0.510723 -1.683009 -1.742949 16 1 0 -1.275940 -1.722655 -1.655251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2848073 3.4407462 2.1842501 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5005111851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.88D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002581 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.466710065 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0103 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 -0.001071675 -0.021259597 0.000703815 2 6 -0.040871000 0.017846525 0.054141474 3 6 -0.013498586 0.024706003 0.003645373 4 6 0.012271764 0.016479207 -0.019588942 5 6 0.058755940 -0.013957872 -0.035681278 6 6 -0.006378378 -0.019565512 0.005488291 7 1 0.006282242 -0.005221847 -0.004168989 8 1 -0.015994316 0.004557507 0.010150517 9 1 0.011790478 -0.004312369 -0.014900003 10 1 -0.002867389 -0.000525144 -0.001444283 11 1 -0.005946816 -0.001317905 0.006856620 12 1 -0.001407593 -0.000991162 -0.002760422 13 1 0.009049292 -0.004672850 -0.013588441 14 1 0.009080422 0.000496355 -0.004458181 15 1 -0.004436998 0.004811587 0.007729003 16 1 -0.014757389 0.002927074 0.007875447 ------------------------------------------------------------------- Cartesian Forces: Max 0.058755940 RMS 0.017133064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034760298 RMS 0.012501116 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 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.08179 0.00671 0.01800 0.01844 0.02045 Eigenvalues --- 0.03153 0.03188 0.04117 0.04906 0.05117 Eigenvalues --- 0.05432 0.05540 0.05987 0.06645 0.07381 Eigenvalues --- 0.07640 0.07911 0.07970 0.08292 0.08376 Eigenvalues --- 0.08482 0.10194 0.12210 0.15600 0.15966 Eigenvalues --- 0.15990 0.17718 0.31690 0.34431 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.37522 0.38463 0.39858 Eigenvalues --- 0.40861 0.486661000.000001000.000001000.00000 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: R2 R7 D3 D39 D42 1 0.58055 -0.57777 -0.16973 0.16973 0.16951 D4 D35 D17 D20 D36 1 -0.16951 0.16583 -0.16583 -0.16571 0.16571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05472 -0.05472 -0.00521 -0.08179 2 R2 -0.58055 0.58055 0.00000 0.00671 3 R3 0.00412 -0.00412 0.00000 0.01800 4 R4 0.00303 -0.00303 0.00000 0.01844 5 R5 -0.05442 0.05442 0.00298 0.02045 6 R6 0.00012 -0.00012 0.00000 0.03153 7 R7 0.57777 -0.57777 -0.01144 0.03188 8 R8 -0.00407 0.00407 0.00000 0.04117 9 R9 -0.00299 0.00299 0.01071 0.04906 10 R10 -0.05442 0.05442 0.00000 0.05117 11 R11 -0.00299 0.00299 0.00000 0.05432 12 R12 -0.00407 0.00407 0.00425 0.05540 13 R13 0.05472 -0.05472 0.00413 0.05987 14 R14 0.00012 -0.00012 0.00607 0.06645 15 R15 0.00303 -0.00303 0.00000 0.07381 16 R16 0.00412 -0.00412 -0.00363 0.07640 17 A1 0.11168 -0.11168 0.00047 0.07911 18 A2 -0.02249 0.02249 0.00000 0.07970 19 A3 -0.01397 0.01397 0.00258 0.08292 20 A4 0.04203 -0.04203 0.00000 0.08376 21 A5 -0.00073 0.00073 0.00900 0.08482 22 A6 -0.02187 0.02187 0.00000 0.10194 23 A7 -0.00041 0.00041 0.00000 0.12210 24 A8 -0.00921 0.00921 -0.02073 0.15600 25 A9 0.00961 -0.00961 0.00360 0.15966 26 A10 -0.11246 0.11246 0.00000 0.15990 27 A11 0.03823 -0.03823 0.00000 0.17718 28 A12 0.03119 -0.03119 0.01610 0.31690 29 A13 -0.04386 0.04386 -0.00414 0.34431 30 A14 -0.00046 0.00046 -0.00099 0.34434 31 A15 0.03425 -0.03425 0.00000 0.34436 32 A16 -0.11246 0.11246 0.00000 0.34436 33 A17 -0.00046 0.00046 -0.00060 0.34440 34 A18 -0.04386 0.04386 -0.00069 0.34441 35 A19 0.03119 -0.03119 0.00000 0.34441 36 A20 0.03823 -0.03823 0.00000 0.34441 37 A21 0.03425 -0.03425 0.00000 0.34598 38 A22 -0.00041 0.00041 0.00207 0.37522 39 A23 0.00961 -0.00961 0.00000 0.38463 40 A24 -0.00921 0.00921 -0.00034 0.39858 41 A25 0.11168 -0.11168 0.00000 0.40861 42 A26 -0.00073 0.00073 -0.04774 0.48666 43 A27 0.04203 -0.04203 0.000001000.00000 44 A28 -0.01397 0.01397 0.000001000.00000 45 A29 -0.02249 0.02249 0.000001000.00000 46 A30 -0.02187 0.02187 0.000001000.00000 47 D1 0.05457 -0.05457 0.000001000.00000 48 D2 0.05436 -0.05436 0.000001000.00000 49 D3 0.16973 -0.16973 0.000001000.00000 50 D4 0.16951 -0.16951 0.000001000.00000 51 D5 -0.00667 0.00667 0.000001000.00000 52 D6 -0.00688 0.00688 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01154 0.01154 0.000001000.00000 55 D9 -0.00402 0.00402 0.000001000.00000 56 D10 0.00402 -0.00402 0.000001000.00000 57 D11 -0.00752 0.00752 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01154 -0.01154 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00752 -0.00752 0.000001000.00000 62 D16 0.05341 -0.05341 0.000001000.00000 63 D17 0.16583 -0.16583 0.000001000.00000 64 D18 -0.00398 0.00398 0.000001000.00000 65 D19 0.05329 -0.05329 0.000001000.00000 66 D20 0.16571 -0.16571 0.000001000.00000 67 D21 -0.00409 0.00409 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01409 0.01409 0.000001000.00000 70 D24 -0.00285 0.00285 0.000001000.00000 71 D25 0.00285 -0.00285 0.000001000.00000 72 D26 -0.01124 0.01124 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01409 -0.01409 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01124 -0.01124 0.000001000.00000 77 D31 -0.05341 0.05341 0.000001000.00000 78 D32 -0.05329 0.05329 0.000001000.00000 79 D33 0.00398 -0.00398 0.000001000.00000 80 D34 0.00409 -0.00409 0.000001000.00000 81 D35 -0.16583 0.16583 0.000001000.00000 82 D36 -0.16571 0.16571 0.000001000.00000 83 D37 -0.05457 0.05457 0.000001000.00000 84 D38 0.00667 -0.00667 0.000001000.00000 85 D39 -0.16973 0.16973 0.000001000.00000 86 D40 -0.05436 0.05436 0.000001000.00000 87 D41 0.00688 -0.00688 0.000001000.00000 88 D42 -0.16951 0.16951 0.000001000.00000 RFO step: Lambda0=3.311284251D-04 Lambda=-1.47964502D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04492724 RMS(Int)= 0.00195210 Iteration 2 RMS(Cart)= 0.00201688 RMS(Int)= 0.00081093 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00081092 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081092 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65963 -0.02846 0.00000 -0.02874 -0.02874 2.63088 R2 4.71664 0.03226 0.00000 0.08700 0.08697 4.80361 R3 2.06319 -0.00478 0.00000 -0.00744 -0.00744 2.05575 R4 2.06355 -0.00324 0.00000 -0.00429 -0.00429 2.05926 R5 2.64783 -0.02877 0.00000 -0.01809 -0.01809 2.62974 R6 2.04736 -0.00235 0.00000 0.01710 0.01710 2.06446 R7 4.92401 0.03476 0.00000 -0.01347 -0.01344 4.91057 R8 2.06312 -0.00278 0.00000 -0.00421 -0.00421 2.05892 R9 2.06412 -0.00102 0.00000 -0.00087 -0.00087 2.06325 R10 2.64783 -0.02877 0.00000 -0.01809 -0.01809 2.62974 R11 2.06412 -0.00102 0.00000 -0.00087 -0.00087 2.06325 R12 2.06312 -0.00278 0.00000 -0.00421 -0.00421 2.05892 R13 2.65963 -0.02846 0.00000 -0.02874 -0.02874 2.63088 R14 2.04736 -0.00235 0.00000 0.01710 0.01710 2.06446 R15 2.06355 -0.00324 0.00000 -0.00429 -0.00429 2.05926 R16 2.06319 -0.00478 0.00000 -0.00744 -0.00744 2.05575 A1 1.48101 0.01422 0.00000 0.02589 0.02792 1.50893 A2 2.11158 -0.00198 0.00000 -0.00008 -0.00005 2.11153 A3 2.08629 -0.00131 0.00000 0.00426 0.00411 2.09040 A4 1.75749 0.00328 0.00000 -0.03512 -0.03601 1.72148 A5 1.81285 -0.01748 0.00000 -0.01974 -0.02055 1.79229 A6 2.02156 0.00304 0.00000 0.00674 0.00623 2.02779 A7 2.22399 0.01054 0.00000 -0.03821 -0.03961 2.18438 A8 2.02812 -0.00553 0.00000 0.01686 0.01591 2.04403 A9 2.03056 -0.00534 0.00000 0.01874 0.01772 2.04828 A10 1.44121 0.01342 0.00000 0.04535 0.04730 1.48851 A11 2.09448 -0.00255 0.00000 0.00254 0.00287 2.09735 A12 2.06487 -0.00241 0.00000 0.00780 0.00822 2.07309 A13 1.89948 0.00020 0.00000 -0.05089 -0.05260 1.84688 A14 1.98551 -0.02148 0.00000 -0.05447 -0.05532 1.93019 A15 1.92017 0.00917 0.00000 0.02889 0.02654 1.94670 A16 1.44121 0.01342 0.00000 0.04535 0.04730 1.48851 A17 1.98551 -0.02148 0.00000 -0.05447 -0.05532 1.93019 A18 1.89948 0.00020 0.00000 -0.05089 -0.05260 1.84688 A19 2.06487 -0.00241 0.00000 0.00780 0.00822 2.07309 A20 2.09448 -0.00255 0.00000 0.00254 0.00287 2.09735 A21 1.92017 0.00917 0.00000 0.02889 0.02654 1.94670 A22 2.22399 0.01054 0.00000 -0.03821 -0.03961 2.18438 A23 2.03056 -0.00534 0.00000 0.01874 0.01772 2.04828 A24 2.02812 -0.00553 0.00000 0.01686 0.01591 2.04403 A25 1.48101 0.01422 0.00000 0.02589 0.02792 1.50893 A26 1.81285 -0.01748 0.00000 -0.01974 -0.02055 1.79229 A27 1.75749 0.00328 0.00000 -0.03512 -0.03601 1.72148 A28 2.08629 -0.00131 0.00000 0.00426 0.00411 2.09040 A29 2.11158 -0.00198 0.00000 -0.00008 -0.00005 2.11153 A30 2.02156 0.00304 0.00000 0.00674 0.00623 2.02779 D1 1.80521 -0.02589 0.00000 -0.08990 -0.08956 1.71565 D2 -1.30035 -0.01411 0.00000 0.00048 0.00034 -1.30001 D3 -2.74313 -0.01364 0.00000 -0.11549 -0.11494 -2.85806 D4 0.43450 -0.00187 0.00000 -0.02511 -0.02503 0.40947 D5 0.00686 -0.01370 0.00000 -0.08187 -0.08192 -0.07507 D6 -3.09871 -0.00193 0.00000 0.00851 0.00798 -3.09072 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08013 -0.00135 0.00000 -0.00972 -0.00965 -2.08977 D9 2.10485 0.00037 0.00000 0.00398 0.00376 2.10860 D10 -2.10485 -0.00037 0.00000 -0.00398 -0.00376 -2.10860 D11 2.09821 -0.00172 0.00000 -0.01370 -0.01340 2.08481 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08013 0.00135 0.00000 0.00972 0.00965 2.08977 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09821 0.00172 0.00000 0.01370 0.01340 -2.08481 D16 -1.78604 0.02613 0.00000 0.08182 0.08089 -1.70516 D17 2.62098 0.01844 0.00000 0.11492 0.11449 2.73547 D18 0.18684 0.00856 0.00000 0.04449 0.04421 0.23105 D19 1.31948 0.01434 0.00000 -0.00870 -0.00925 1.31022 D20 -0.55669 0.00665 0.00000 0.02440 0.02436 -0.53234 D21 -2.99083 -0.00323 0.00000 -0.04604 -0.04593 -3.03675 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05460 0.00130 0.00000 0.02341 0.02263 2.07723 D24 -2.08103 -0.00158 0.00000 -0.01499 -0.01423 -2.09526 D25 2.08103 0.00158 0.00000 0.01499 0.01423 2.09526 D26 -2.14756 0.00288 0.00000 0.03840 0.03686 -2.11070 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05460 -0.00130 0.00000 -0.02341 -0.02263 -2.07723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14756 -0.00288 0.00000 -0.03840 -0.03686 2.11070 D31 1.78604 -0.02613 0.00000 -0.08182 -0.08089 1.70516 D32 -1.31948 -0.01434 0.00000 0.00870 0.00925 -1.31022 D33 -0.18684 -0.00856 0.00000 -0.04449 -0.04421 -0.23105 D34 2.99083 0.00323 0.00000 0.04604 0.04593 3.03675 D35 -2.62098 -0.01844 0.00000 -0.11492 -0.11449 -2.73547 D36 0.55669 -0.00665 0.00000 -0.02440 -0.02436 0.53234 D37 -1.80521 0.02589 0.00000 0.08990 0.08956 -1.71565 D38 -0.00686 0.01370 0.00000 0.08187 0.08192 0.07507 D39 2.74313 0.01364 0.00000 0.11549 0.11494 2.85806 D40 1.30035 0.01411 0.00000 -0.00048 -0.00034 1.30001 D41 3.09871 0.00193 0.00000 -0.00851 -0.00798 3.09072 D42 -0.43450 0.00187 0.00000 0.02511 0.02503 -0.40947 Item Value Threshold Converged? Maximum Force 0.034760 0.000450 NO RMS Force 0.012501 0.000300 NO Maximum Displacement 0.156457 0.001800 NO RMS Displacement 0.045909 0.001200 NO Predicted change in Energy=-2.274758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775734 2.787129 0.088907 2 6 0 -1.255759 1.496905 -0.118778 3 6 0 -1.012157 0.407841 0.712570 4 6 0 0.865749 -0.191652 -0.980533 5 6 0 0.456837 0.950185 -1.662839 6 6 0 1.061269 2.200693 -1.567319 7 1 0 -1.205731 3.636173 -0.438021 8 1 0 -1.768091 1.302379 -1.063846 9 1 0 -0.475212 0.889647 -2.229493 10 1 0 1.966671 2.320042 -0.972780 11 1 0 0.867298 2.974390 -2.307045 12 1 0 -0.216348 3.016938 0.995410 13 1 0 -1.693032 -0.442738 0.714375 14 1 0 -0.592146 0.587163 1.704293 15 1 0 1.840774 -0.189509 -0.489205 16 1 0 0.614133 -1.179265 -1.365745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392204 0.000000 3 C 2.471004 1.391598 0.000000 4 C 3.565292 2.845109 2.598561 0.000000 5 C 2.821738 2.369813 2.845109 1.391598 0.000000 6 C 2.541962 2.821738 3.565292 2.471004 1.392204 7 H 1.087854 2.163536 3.432705 4.386069 3.388044 8 H 2.125580 1.092464 2.127742 3.029222 2.330908 9 H 3.010935 2.330908 3.029222 2.127742 1.092464 10 H 2.977606 3.433792 3.920502 2.742389 2.152275 11 H 2.911220 3.388044 4.386069 3.432705 2.163536 12 H 1.089713 2.152275 2.742389 3.920502 3.433792 13 H 3.415359 2.155821 1.089531 3.079467 3.494755 14 H 2.735512 2.142802 1.091824 3.152825 3.545381 15 H 4.005084 3.545381 3.152825 1.091824 2.142802 16 H 4.447474 3.494755 3.079467 1.089531 2.155821 6 7 8 9 10 6 C 0.000000 7 H 2.911220 0.000000 8 H 3.010935 2.480827 0.000000 9 H 2.125580 3.359529 1.789026 0.000000 10 H 1.089713 3.475961 3.871999 3.096474 0.000000 11 H 1.087854 2.868563 3.359529 2.480827 1.848528 12 H 2.977606 1.848528 3.096474 3.871999 3.020763 13 H 4.447474 4.266496 2.492616 3.453215 4.885987 14 H 4.005084 3.776567 3.091435 3.947131 4.088659 15 H 2.735512 4.890773 3.947131 3.091435 2.558816 16 H 3.415359 5.230777 3.453215 2.492616 3.772125 11 12 13 14 15 11 H 0.000000 12 H 3.475961 0.000000 13 H 5.230777 3.772125 0.000000 14 H 4.890773 2.558816 1.803492 0.000000 15 H 3.776567 4.088659 3.741726 3.366564 0.000000 16 H 4.266496 4.885987 3.192551 3.741726 1.803492 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738963 1.007721 1.270981 2 6 0 -0.389034 0.196274 1.184906 3 6 0 -0.389034 -1.190616 1.299281 4 6 0 -0.389034 -1.190616 -1.299281 5 6 0 -0.389034 0.196274 -1.184906 6 6 0 0.738963 1.007721 -1.270981 7 1 0 0.646794 2.079292 1.434282 8 1 0 -1.326556 0.676067 0.894513 9 1 0 -1.326556 0.676067 -0.894513 10 1 0 1.706067 0.566280 -1.510381 11 1 0 0.646794 2.079292 -1.434282 12 1 0 1.706067 0.566280 1.510381 13 1 0 -1.296412 -1.715534 1.596276 14 1 0 0.504745 -1.686379 1.683282 15 1 0 0.504745 -1.686379 -1.683282 16 1 0 -1.296412 -1.715534 -1.596276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3645988 3.3286319 2.1752304 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1171997407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.89D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000000 0.000000 0.013130 Ang= 1.50 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491797099 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0102 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 -0.000767804 -0.011296384 -0.002759851 2 6 -0.026119086 0.012951899 0.033564888 3 6 -0.009077779 0.009585670 0.003154367 4 6 0.006570838 0.004590085 -0.010954286 5 6 0.037089922 -0.007226623 -0.023423784 6 6 -0.006331535 -0.009520246 0.002256359 7 1 0.004687114 -0.002365723 -0.003640056 8 1 -0.010026802 0.003915507 0.011496503 9 1 0.012578346 -0.003300846 -0.008884095 10 1 -0.001710791 -0.000086680 -0.000767762 11 1 -0.004425359 0.000543296 0.004575667 12 1 -0.000675775 -0.000417093 -0.001700923 13 1 0.007185958 -0.003842829 -0.010325373 14 1 0.006845371 0.000391187 -0.004591166 15 1 -0.004497822 0.004012330 0.005635755 16 1 -0.011324797 0.002066450 0.006363757 ------------------------------------------------------------------- Cartesian Forces: Max 0.037089922 RMS 0.010859141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020063908 RMS 0.008318179 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 Eigenvalues --- -0.09783 0.00636 0.01595 0.01808 0.01889 Eigenvalues --- 0.02477 0.03275 0.04230 0.04879 0.05500 Eigenvalues --- 0.05568 0.05686 0.06026 0.07129 0.07332 Eigenvalues --- 0.07726 0.07913 0.08012 0.08170 0.08189 Eigenvalues --- 0.08305 0.10162 0.12245 0.14931 0.15868 Eigenvalues --- 0.15907 0.17528 0.31530 0.34428 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34448 0.34598 0.38352 0.38614 0.39796 Eigenvalues --- 0.40803 0.476751000.000001000.000001000.00000 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: R7 R2 D17 D35 D20 1 0.60799 -0.55573 0.15814 -0.15814 0.14448 D36 D42 D4 R13 R1 1 -0.14448 -0.13925 0.13925 0.12552 0.12552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05408 0.12552 0.00088 -0.09783 2 R2 -0.57751 -0.55573 0.00000 0.00636 3 R3 0.00403 -0.00189 -0.02882 0.01595 4 R4 0.00297 -0.00114 0.00000 0.01808 5 R5 -0.05472 -0.12394 0.00000 0.01889 6 R6 0.00001 0.01692 0.01607 0.02477 7 R7 0.58009 0.60799 0.00000 0.03275 8 R8 -0.00414 -0.00258 0.00000 0.04230 9 R9 -0.00302 -0.00012 0.01770 0.04879 10 R10 -0.05472 -0.12394 0.00000 0.05500 11 R11 -0.00302 -0.00012 0.00000 0.05568 12 R12 -0.00414 -0.00258 0.00076 0.05686 13 R13 0.05408 0.12552 -0.00326 0.06026 14 R14 0.00001 0.01692 0.01033 0.07129 15 R15 0.00297 -0.00114 0.00000 0.07332 16 R16 0.00403 -0.00189 -0.00836 0.07726 17 A1 0.11240 0.11237 0.00000 0.07913 18 A2 -0.02041 -0.01284 0.00016 0.08012 19 A3 -0.01262 -0.02625 -0.00526 0.08170 20 A4 0.03919 0.00038 0.00000 0.08189 21 A5 -0.00120 0.01878 -0.00528 0.08305 22 A6 -0.01972 -0.00732 0.00000 0.10162 23 A7 -0.00003 -0.03548 0.00000 0.12245 24 A8 -0.00933 0.02969 -0.02710 0.14931 25 A9 0.00929 0.00413 0.00000 0.15868 26 A10 -0.11122 -0.11628 0.00025 0.15907 27 A11 0.03515 0.02837 0.00000 0.17528 28 A12 0.02737 0.04046 0.02084 0.31530 29 A13 -0.04106 -0.02719 -0.00375 0.34428 30 A14 -0.00163 0.01293 0.00000 0.34436 31 A15 0.03043 0.01151 0.00000 0.34436 32 A16 -0.11122 -0.11628 0.00113 0.34436 33 A17 -0.00163 0.01293 0.00033 0.34440 34 A18 -0.04106 -0.02719 0.00000 0.34441 35 A19 0.02737 0.04046 0.00000 0.34441 36 A20 0.03515 0.02837 -0.00241 0.34448 37 A21 0.03043 0.01151 0.00000 0.34598 38 A22 -0.00003 -0.03548 0.01255 0.38352 39 A23 0.00929 0.00413 0.00000 0.38614 40 A24 -0.00933 0.02969 0.00722 0.39796 41 A25 0.11240 0.11237 0.00000 0.40803 42 A26 -0.00120 0.01878 -0.05516 0.47675 43 A27 0.03919 0.00038 0.000001000.00000 44 A28 -0.01262 -0.02625 0.000001000.00000 45 A29 -0.02041 -0.01284 0.000001000.00000 46 A30 -0.01972 -0.00732 0.000001000.00000 47 D1 0.05625 0.05666 0.000001000.00000 48 D2 0.05638 0.07193 0.000001000.00000 49 D3 0.16871 0.12397 0.000001000.00000 50 D4 0.16884 0.13925 0.000001000.00000 51 D5 -0.00588 -0.02763 0.000001000.00000 52 D6 -0.00575 -0.01236 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01214 0.00071 0.000001000.00000 55 D9 -0.00421 0.00273 0.000001000.00000 56 D10 0.00421 -0.00273 0.000001000.00000 57 D11 -0.00794 -0.00202 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01214 -0.00071 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00794 0.00202 0.000001000.00000 62 D16 0.05866 0.06129 0.000001000.00000 63 D17 0.16813 0.15814 0.000001000.00000 64 D18 -0.00178 0.01635 0.000001000.00000 65 D19 0.05732 0.04764 0.000001000.00000 66 D20 0.16679 0.14448 0.000001000.00000 67 D21 -0.00312 0.00270 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01348 0.00031 0.000001000.00000 70 D24 -0.00270 0.00483 0.000001000.00000 71 D25 0.00270 -0.00483 0.000001000.00000 72 D26 -0.01078 -0.00452 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01348 -0.00031 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01078 0.00452 0.000001000.00000 77 D31 -0.05866 -0.06129 0.000001000.00000 78 D32 -0.05732 -0.04764 0.000001000.00000 79 D33 0.00178 -0.01635 0.000001000.00000 80 D34 0.00312 -0.00270 0.000001000.00000 81 D35 -0.16813 -0.15814 0.000001000.00000 82 D36 -0.16679 -0.14448 0.000001000.00000 83 D37 -0.05625 -0.05666 0.000001000.00000 84 D38 0.00588 0.02763 0.000001000.00000 85 D39 -0.16871 -0.12397 0.000001000.00000 86 D40 -0.05638 -0.07193 0.000001000.00000 87 D41 0.00575 0.01236 0.000001000.00000 88 D42 -0.16884 -0.13925 0.000001000.00000 RFO step: Lambda0=7.903373770D-06 Lambda=-3.72400868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.08381195 RMS(Int)= 0.00575052 Iteration 2 RMS(Cart)= 0.00625890 RMS(Int)= 0.00225078 Iteration 3 RMS(Cart)= 0.00004868 RMS(Int)= 0.00225049 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00225049 ClnCor: largest displacement from symmetrization is 8.87D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63088 -0.01438 0.00000 -0.01273 -0.01273 2.61815 R2 4.80361 0.02006 0.00000 0.00574 0.00602 4.80963 R3 2.05575 -0.00194 0.00000 -0.00378 -0.00378 2.05197 R4 2.05926 -0.00185 0.00000 -0.00492 -0.00492 2.05433 R5 2.62974 -0.01249 0.00000 -0.00487 -0.00487 2.62487 R6 2.06446 -0.00594 0.00000 -0.00260 -0.00260 2.06186 R7 4.91057 0.01861 0.00000 -0.07190 -0.07217 4.83840 R8 2.05892 -0.00151 0.00000 -0.00457 -0.00457 2.05434 R9 2.06325 -0.00147 0.00000 -0.00656 -0.00656 2.05669 R10 2.62974 -0.01249 0.00000 -0.00487 -0.00487 2.62487 R11 2.06325 -0.00147 0.00000 -0.00656 -0.00656 2.05669 R12 2.05892 -0.00151 0.00000 -0.00457 -0.00457 2.05434 R13 2.63088 -0.01438 0.00000 -0.01273 -0.01273 2.61815 R14 2.06446 -0.00594 0.00000 -0.00260 -0.00260 2.06186 R15 2.05926 -0.00185 0.00000 -0.00492 -0.00492 2.05433 R16 2.05575 -0.00194 0.00000 -0.00378 -0.00378 2.05197 A1 1.50893 0.01032 0.00000 0.06250 0.06702 1.57595 A2 2.11153 -0.00073 0.00000 0.00895 0.00917 2.12069 A3 2.09040 -0.00095 0.00000 -0.00360 -0.00306 2.08734 A4 1.72148 0.00232 0.00000 -0.03792 -0.04064 1.68084 A5 1.79229 -0.01317 0.00000 -0.05694 -0.05836 1.73394 A6 2.02779 0.00173 0.00000 0.00570 0.00402 2.03181 A7 2.18438 0.00767 0.00000 -0.04838 -0.04999 2.13439 A8 2.04403 -0.00415 0.00000 0.02084 0.01919 2.06322 A9 2.04828 -0.00436 0.00000 0.01641 0.01475 2.06303 A10 1.48851 0.01057 0.00000 0.07758 0.08195 1.57046 A11 2.09735 -0.00123 0.00000 0.01433 0.01509 2.11244 A12 2.07309 -0.00165 0.00000 0.00461 0.00587 2.07896 A13 1.84688 -0.00087 0.00000 -0.08257 -0.08650 1.76038 A14 1.93019 -0.01659 0.00000 -0.11514 -0.11724 1.81295 A15 1.94670 0.00642 0.00000 0.05116 0.04251 1.98921 A16 1.48851 0.01057 0.00000 0.07758 0.08195 1.57046 A17 1.93019 -0.01659 0.00000 -0.11514 -0.11724 1.81295 A18 1.84688 -0.00087 0.00000 -0.08257 -0.08650 1.76038 A19 2.07309 -0.00165 0.00000 0.00461 0.00587 2.07896 A20 2.09735 -0.00123 0.00000 0.01433 0.01509 2.11244 A21 1.94670 0.00642 0.00000 0.05116 0.04251 1.98921 A22 2.18438 0.00767 0.00000 -0.04838 -0.04999 2.13439 A23 2.04828 -0.00436 0.00000 0.01641 0.01475 2.06303 A24 2.04403 -0.00415 0.00000 0.02084 0.01919 2.06322 A25 1.50893 0.01032 0.00000 0.06250 0.06702 1.57595 A26 1.79229 -0.01317 0.00000 -0.05694 -0.05836 1.73394 A27 1.72148 0.00232 0.00000 -0.03792 -0.04064 1.68084 A28 2.09040 -0.00095 0.00000 -0.00360 -0.00306 2.08734 A29 2.11153 -0.00073 0.00000 0.00895 0.00917 2.12069 A30 2.02779 0.00173 0.00000 0.00570 0.00402 2.03181 D1 1.71565 -0.01921 0.00000 -0.14880 -0.14771 1.56794 D2 -1.30001 -0.01074 0.00000 -0.04303 -0.04286 -1.34287 D3 -2.85806 -0.01036 0.00000 -0.15549 -0.15403 -3.01209 D4 0.40947 -0.00189 0.00000 -0.04972 -0.04918 0.36028 D5 -0.07507 -0.00986 0.00000 -0.11864 -0.11867 -0.19374 D6 -3.09072 -0.00139 0.00000 -0.01287 -0.01382 -3.10454 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08977 -0.00058 0.00000 -0.00704 -0.00621 -2.09598 D9 2.10860 0.00075 0.00000 0.01709 0.01650 2.12511 D10 -2.10860 -0.00075 0.00000 -0.01709 -0.01650 -2.12511 D11 2.08481 -0.00133 0.00000 -0.02414 -0.02271 2.06209 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08977 0.00058 0.00000 0.00704 0.00621 2.09598 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08481 0.00133 0.00000 0.02414 0.02271 -2.06209 D16 -1.70516 0.01902 0.00000 0.14188 0.14025 -1.56491 D17 2.73547 0.01398 0.00000 0.19147 0.19047 2.92594 D18 0.23105 0.00566 0.00000 0.05351 0.05269 0.28374 D19 1.31022 0.01054 0.00000 0.03616 0.03570 1.34592 D20 -0.53234 0.00551 0.00000 0.08575 0.08592 -0.44642 D21 -3.03675 -0.00282 0.00000 -0.05222 -0.05186 -3.08861 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07723 0.00039 0.00000 0.02159 0.01846 2.09569 D24 -2.09526 -0.00162 0.00000 -0.03095 -0.02812 -2.12338 D25 2.09526 0.00162 0.00000 0.03095 0.02812 2.12338 D26 -2.11070 0.00201 0.00000 0.05255 0.04658 -2.06412 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07723 -0.00039 0.00000 -0.02159 -0.01846 -2.09569 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.11070 -0.00201 0.00000 -0.05255 -0.04658 2.06412 D31 1.70516 -0.01902 0.00000 -0.14188 -0.14025 1.56491 D32 -1.31022 -0.01054 0.00000 -0.03616 -0.03570 -1.34592 D33 -0.23105 -0.00566 0.00000 -0.05351 -0.05269 -0.28374 D34 3.03675 0.00282 0.00000 0.05222 0.05186 3.08861 D35 -2.73547 -0.01398 0.00000 -0.19147 -0.19047 -2.92594 D36 0.53234 -0.00551 0.00000 -0.08575 -0.08592 0.44642 D37 -1.71565 0.01921 0.00000 0.14880 0.14771 -1.56794 D38 0.07507 0.00986 0.00000 0.11864 0.11867 0.19374 D39 2.85806 0.01036 0.00000 0.15549 0.15403 3.01209 D40 1.30001 0.01074 0.00000 0.04303 0.04286 1.34287 D41 3.09072 0.00139 0.00000 0.01287 0.01382 3.10454 D42 -0.40947 0.00189 0.00000 0.04972 0.04918 -0.36028 Item Value Threshold Converged? Maximum Force 0.020064 0.000450 NO RMS Force 0.008318 0.000300 NO Maximum Displacement 0.306650 0.001800 NO RMS Displacement 0.085487 0.001200 NO Predicted change in Energy=-2.524945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781600 2.770401 0.090767 2 6 0 -1.351971 1.520557 -0.088353 3 6 0 -0.999894 0.425685 0.690543 4 6 0 0.850411 -0.164997 -0.977675 5 6 0 0.497657 0.930091 -1.755961 6 6 0 1.057704 2.183231 -1.567533 7 1 0 -1.148043 3.642971 -0.441610 8 1 0 -1.930363 1.342826 -0.996290 9 1 0 -0.390884 0.851371 -2.384270 10 1 0 1.922552 2.292641 -0.918019 11 1 0 0.863617 3.000779 -2.255304 12 1 0 -0.171950 2.961280 0.970366 13 1 0 -1.590038 -0.487144 0.673634 14 1 0 -0.466284 0.590041 1.624759 15 1 0 1.761232 -0.121060 -0.383550 16 1 0 0.556376 -1.172354 -1.261553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385467 0.000000 3 C 2.430036 1.389021 0.000000 4 C 3.524427 2.912468 2.560368 0.000000 5 C 2.904074 2.559432 2.912468 1.389021 0.000000 6 C 2.545146 2.904074 3.524427 2.430036 1.385467 7 H 1.085856 2.161254 3.413890 4.333797 3.434468 8 H 2.130568 1.091089 2.133618 3.163317 2.577350 9 H 3.156128 2.577350 3.163317 2.133618 1.091089 10 H 2.925464 3.465107 3.822786 2.681983 2.142200 11 H 2.874693 3.434468 4.333797 3.413890 2.161254 12 H 1.087107 2.142200 2.681983 3.822786 3.465107 13 H 3.406597 2.160592 1.087112 2.964184 3.502850 14 H 2.684497 2.141274 1.088353 3.012711 3.531867 15 H 3.879629 3.531867 3.012711 1.088353 2.141274 16 H 4.377701 3.502850 2.964184 1.087112 2.160592 6 7 8 9 10 6 C 0.000000 7 H 2.874693 0.000000 8 H 3.156128 2.492059 0.000000 9 H 2.130568 3.484286 2.130260 0.000000 10 H 1.087107 3.388054 3.969034 3.095019 0.000000 11 H 1.085856 2.783643 3.484286 2.492059 1.846926 12 H 2.925464 1.846926 3.095019 3.969034 2.898278 13 H 4.377701 4.300811 2.500651 3.546881 4.753825 14 H 3.879629 3.749008 3.095175 4.018244 3.882152 15 H 2.684497 4.757644 4.018244 3.095175 2.477425 16 H 3.406597 5.173461 3.546881 2.500651 3.740407 11 12 13 14 15 11 H 0.000000 12 H 3.388054 0.000000 13 H 5.173461 3.740407 0.000000 14 H 4.757644 2.477425 1.824222 0.000000 15 H 3.749008 3.882152 3.533081 3.082336 0.000000 16 H 4.300811 4.753825 2.970110 3.533081 1.824222 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763430 0.965510 1.272573 2 6 0 -0.407743 0.225360 1.279716 3 6 0 -0.407743 -1.163662 1.280184 4 6 0 -0.407743 -1.163662 -1.280184 5 6 0 -0.407743 0.225360 -1.279716 6 6 0 0.763430 0.965510 -1.272573 7 1 0 0.753405 2.044752 1.391822 8 1 0 -1.345089 0.740928 1.065130 9 1 0 -1.345089 0.740928 -1.065130 10 1 0 1.713887 0.468261 -1.449139 11 1 0 0.753405 2.044752 -1.391822 12 1 0 1.713887 0.468261 1.449139 13 1 0 -1.316482 -1.724048 1.485055 14 1 0 0.506615 -1.693141 1.541168 15 1 0 0.506615 -1.693141 -1.541168 16 1 0 -1.316482 -1.724048 -1.485055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4130002 3.2393778 2.1705827 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5764667846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.99D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.000000 0.000000 0.014459 Ang= 1.66 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.517412054 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0103 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 -0.000442536 -0.003937544 -0.007318454 2 6 -0.006289913 0.006548945 0.020814859 3 6 -0.004042347 -0.000473805 -0.003046233 4 6 -0.002846766 -0.000855476 -0.004124158 5 6 0.022065401 -0.002503061 -0.004750036 6 6 -0.008185178 -0.001465822 -0.000337757 7 1 0.002036370 -0.000919853 -0.001859305 8 1 -0.006017110 0.002227098 0.006314811 9 1 0.006957197 -0.001914754 -0.005382707 10 1 -0.000443746 0.000663992 0.000085407 11 1 -0.002148297 0.000416039 0.001913552 12 1 0.000321583 0.000419673 -0.000604607 13 1 0.003645024 -0.001627549 -0.005607380 14 1 0.003945281 -0.000052235 -0.002523519 15 1 -0.002569460 0.002027498 0.003350112 16 1 -0.005985504 0.001446852 0.003075417 ------------------------------------------------------------------- Cartesian Forces: Max 0.022065401 RMS 0.005665193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010861510 RMS 0.004403561 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 --- -0.09737 0.00597 0.01769 0.01800 0.01945 Eigenvalues --- 0.02724 0.03540 0.04446 0.05154 0.05672 Eigenvalues --- 0.05748 0.05941 0.06367 0.07324 0.07462 Eigenvalues --- 0.07758 0.07800 0.07883 0.08001 0.08318 Eigenvalues --- 0.08414 0.09769 0.12816 0.14819 0.15527 Eigenvalues --- 0.15596 0.17551 0.31223 0.34428 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.38309 0.38781 0.39813 Eigenvalues --- 0.40748 0.469501000.000001000.000001000.00000 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: R7 R2 D17 D35 D20 1 0.61230 -0.55262 0.15271 -0.15271 0.14497 D36 D42 D4 D39 D3 1 -0.14497 -0.14195 0.14195 -0.13136 0.13136 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05369 0.12515 -0.00225 -0.09737 2 R2 -0.57602 -0.55262 0.00000 0.00597 3 R3 0.00396 -0.00186 0.00000 0.01769 4 R4 0.00290 -0.00110 -0.01823 0.01800 5 R5 -0.05481 -0.12387 0.00000 0.01945 6 R6 -0.00001 0.01693 0.01449 0.02724 7 R7 0.57947 0.61230 0.00000 0.03540 8 R8 -0.00420 -0.00247 0.00000 0.04446 9 R9 -0.00309 0.00002 -0.01227 0.05154 10 R10 -0.05481 -0.12387 0.00043 0.05672 11 R11 -0.00309 0.00002 0.00000 0.05748 12 R12 -0.00420 -0.00247 0.00000 0.05941 13 R13 0.05369 0.12515 0.00077 0.06367 14 R14 -0.00001 0.01693 0.00263 0.07324 15 R15 0.00290 -0.00110 0.00000 0.07462 16 R16 0.00396 -0.00186 0.00399 0.07758 17 A1 0.11186 0.10855 0.00000 0.07800 18 A2 -0.02004 -0.01282 0.00000 0.07883 19 A3 -0.00997 -0.02344 -0.00036 0.08001 20 A4 0.03639 -0.00044 0.00116 0.08318 21 A5 0.00001 0.02304 -0.00042 0.08414 22 A6 -0.01718 -0.00554 0.00000 0.09769 23 A7 -0.00054 -0.03381 0.00000 0.12816 24 A8 -0.00944 0.02705 -0.01003 0.14819 25 A9 0.00959 0.00448 0.00000 0.15527 26 A10 -0.10844 -0.11340 -0.00007 0.15596 27 A11 0.03017 0.02229 0.00000 0.17551 28 A12 0.01922 0.03243 0.01485 0.31223 29 A13 -0.03933 -0.02483 -0.00083 0.34428 30 A14 -0.00446 0.01488 0.00000 0.34436 31 A15 0.02424 0.00591 0.00000 0.34436 32 A16 -0.10844 -0.11340 0.00012 0.34437 33 A17 -0.00446 0.01488 0.00040 0.34440 34 A18 -0.03933 -0.02483 0.00000 0.34441 35 A19 0.01922 0.03243 0.00000 0.34441 36 A20 0.03017 0.02229 0.00065 0.34447 37 A21 0.02424 0.00591 0.00000 0.34598 38 A22 -0.00054 -0.03381 0.00945 0.38309 39 A23 0.00959 0.00448 0.00000 0.38781 40 A24 -0.00944 0.02705 0.00646 0.39813 41 A25 0.11186 0.10855 0.00000 0.40748 42 A26 0.00001 0.02304 -0.02302 0.46950 43 A27 0.03639 -0.00044 0.000001000.00000 44 A28 -0.00997 -0.02344 0.000001000.00000 45 A29 -0.02004 -0.01282 0.000001000.00000 46 A30 -0.01718 -0.00554 0.000001000.00000 47 D1 0.05759 0.06578 0.000001000.00000 48 D2 0.05839 0.07637 0.000001000.00000 49 D3 0.16789 0.13136 0.000001000.00000 50 D4 0.16870 0.14195 0.000001000.00000 51 D5 -0.00609 -0.02105 0.000001000.00000 52 D6 -0.00528 -0.01046 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01146 0.00056 0.000001000.00000 55 D9 -0.00261 0.00149 0.000001000.00000 56 D10 0.00261 -0.00149 0.000001000.00000 57 D11 -0.00885 -0.00093 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01146 -0.00056 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00885 0.00093 0.000001000.00000 62 D16 0.06379 0.05663 0.000001000.00000 63 D17 0.17279 0.15271 0.000001000.00000 64 D18 -0.00111 0.01329 0.000001000.00000 65 D19 0.06059 0.04889 0.000001000.00000 66 D20 0.16959 0.14497 0.000001000.00000 67 D21 -0.00432 0.00555 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01158 0.00350 0.000001000.00000 70 D24 -0.00186 0.00562 0.000001000.00000 71 D25 0.00186 -0.00562 0.000001000.00000 72 D26 -0.00972 -0.00212 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01158 -0.00350 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00972 0.00212 0.000001000.00000 77 D31 -0.06379 -0.05663 0.000001000.00000 78 D32 -0.06059 -0.04889 0.000001000.00000 79 D33 0.00111 -0.01329 0.000001000.00000 80 D34 0.00432 -0.00555 0.000001000.00000 81 D35 -0.17279 -0.15271 0.000001000.00000 82 D36 -0.16959 -0.14497 0.000001000.00000 83 D37 -0.05759 -0.06578 0.000001000.00000 84 D38 0.00609 0.02105 0.000001000.00000 85 D39 -0.16789 -0.13136 0.000001000.00000 86 D40 -0.05839 -0.07637 0.000001000.00000 87 D41 0.00528 0.01046 0.000001000.00000 88 D42 -0.16870 -0.14195 0.000001000.00000 RFO step: Lambda0=5.178222809D-05 Lambda=-1.87100327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.07621307 RMS(Int)= 0.00340329 Iteration 2 RMS(Cart)= 0.00437206 RMS(Int)= 0.00132525 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00132522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132522 ClnCor: largest displacement from symmetrization is 3.72D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61815 -0.00445 0.00000 0.00443 0.00444 2.62259 R2 4.80963 0.00622 0.00000 -0.12083 -0.12073 4.68890 R3 2.05197 -0.00051 0.00000 -0.00118 -0.00118 2.05079 R4 2.05433 -0.00024 0.00000 -0.00086 -0.00086 2.05347 R5 2.62487 -0.00367 0.00000 -0.00292 -0.00293 2.62194 R6 2.06186 -0.00243 0.00000 -0.00023 -0.00023 2.06163 R7 4.83840 0.00325 0.00000 -0.13057 -0.13066 4.70773 R8 2.05434 -0.00053 0.00000 -0.00262 -0.00262 2.05172 R9 2.05669 -0.00024 0.00000 -0.00266 -0.00266 2.05403 R10 2.62487 -0.00367 0.00000 -0.00292 -0.00293 2.62194 R11 2.05669 -0.00024 0.00000 -0.00266 -0.00266 2.05403 R12 2.05434 -0.00053 0.00000 -0.00262 -0.00262 2.05172 R13 2.61815 -0.00445 0.00000 0.00443 0.00444 2.62259 R14 2.06186 -0.00243 0.00000 -0.00023 -0.00023 2.06163 R15 2.05433 -0.00024 0.00000 -0.00086 -0.00086 2.05347 R16 2.05197 -0.00051 0.00000 -0.00118 -0.00118 2.05079 A1 1.57595 0.00560 0.00000 0.06574 0.06571 1.64166 A2 2.12069 -0.00045 0.00000 0.00381 0.00373 2.12442 A3 2.08734 -0.00001 0.00000 -0.00100 0.00013 2.08747 A4 1.68084 0.00179 0.00000 -0.01626 -0.01661 1.66423 A5 1.73394 -0.00779 0.00000 -0.05889 -0.05910 1.67484 A6 2.03181 0.00050 0.00000 -0.00052 -0.00160 2.03021 A7 2.13439 0.00807 0.00000 -0.00349 -0.00410 2.13029 A8 2.06322 -0.00439 0.00000 -0.00251 -0.00309 2.06014 A9 2.06303 -0.00438 0.00000 -0.00635 -0.00691 2.05612 A10 1.57046 0.00614 0.00000 0.06743 0.06762 1.63808 A11 2.11244 -0.00064 0.00000 0.00793 0.00844 2.12088 A12 2.07896 -0.00030 0.00000 0.00697 0.00824 2.08721 A13 1.76038 -0.00051 0.00000 -0.05997 -0.06075 1.69964 A14 1.81295 -0.00985 0.00000 -0.10485 -0.10545 1.70750 A15 1.98921 0.00271 0.00000 0.02941 0.02328 2.01249 A16 1.57046 0.00614 0.00000 0.06743 0.06762 1.63808 A17 1.81295 -0.00985 0.00000 -0.10485 -0.10545 1.70750 A18 1.76038 -0.00051 0.00000 -0.05997 -0.06075 1.69964 A19 2.07896 -0.00030 0.00000 0.00697 0.00824 2.08721 A20 2.11244 -0.00064 0.00000 0.00793 0.00844 2.12088 A21 1.98921 0.00271 0.00000 0.02941 0.02328 2.01249 A22 2.13439 0.00807 0.00000 -0.00349 -0.00410 2.13029 A23 2.06303 -0.00438 0.00000 -0.00635 -0.00691 2.05612 A24 2.06322 -0.00439 0.00000 -0.00251 -0.00309 2.06014 A25 1.57595 0.00560 0.00000 0.06574 0.06571 1.64166 A26 1.73394 -0.00779 0.00000 -0.05889 -0.05910 1.67484 A27 1.68084 0.00179 0.00000 -0.01626 -0.01661 1.66423 A28 2.08734 -0.00001 0.00000 -0.00100 0.00013 2.08747 A29 2.12069 -0.00045 0.00000 0.00381 0.00373 2.12442 A30 2.03181 0.00050 0.00000 -0.00052 -0.00160 2.03021 D1 1.56794 -0.01086 0.00000 -0.12129 -0.12144 1.44649 D2 -1.34287 -0.00666 0.00000 -0.05818 -0.05827 -1.40114 D3 -3.01209 -0.00533 0.00000 -0.09938 -0.09935 -3.11144 D4 0.36028 -0.00113 0.00000 -0.03628 -0.03617 0.32411 D5 -0.19374 -0.00510 0.00000 -0.09121 -0.09133 -0.28507 D6 -3.10454 -0.00090 0.00000 -0.02810 -0.02816 -3.13270 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09598 -0.00028 0.00000 -0.00572 -0.00458 -2.10057 D9 2.12511 0.00043 0.00000 0.01138 0.01145 2.13656 D10 -2.12511 -0.00043 0.00000 -0.01138 -0.01145 -2.13656 D11 2.06209 -0.00071 0.00000 -0.01710 -0.01603 2.04606 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09598 0.00028 0.00000 0.00572 0.00458 2.10057 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06209 0.00071 0.00000 0.01710 0.01603 -2.04606 D16 -1.56491 0.01053 0.00000 0.12036 0.12038 -1.44453 D17 2.92594 0.00743 0.00000 0.14817 0.14834 3.07427 D18 0.28374 0.00266 0.00000 0.03936 0.03913 0.32287 D19 1.34592 0.00633 0.00000 0.05775 0.05783 1.40375 D20 -0.44642 0.00322 0.00000 0.08556 0.08578 -0.36064 D21 -3.08861 -0.00155 0.00000 -0.02325 -0.02343 -3.11205 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09569 0.00004 0.00000 0.01153 0.00892 2.10460 D24 -2.12338 -0.00067 0.00000 -0.01624 -0.01436 -2.13774 D25 2.12338 0.00067 0.00000 0.01624 0.01436 2.13774 D26 -2.06412 0.00071 0.00000 0.02777 0.02328 -2.04084 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09569 -0.00004 0.00000 -0.01153 -0.00892 -2.10460 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06412 -0.00071 0.00000 -0.02777 -0.02328 2.04084 D31 1.56491 -0.01053 0.00000 -0.12036 -0.12038 1.44453 D32 -1.34592 -0.00633 0.00000 -0.05775 -0.05783 -1.40375 D33 -0.28374 -0.00266 0.00000 -0.03936 -0.03913 -0.32287 D34 3.08861 0.00155 0.00000 0.02325 0.02343 3.11205 D35 -2.92594 -0.00743 0.00000 -0.14817 -0.14834 -3.07427 D36 0.44642 -0.00322 0.00000 -0.08556 -0.08578 0.36064 D37 -1.56794 0.01086 0.00000 0.12129 0.12144 -1.44649 D38 0.19374 0.00510 0.00000 0.09121 0.09133 0.28507 D39 3.01209 0.00533 0.00000 0.09938 0.09935 3.11144 D40 1.34287 0.00666 0.00000 0.05818 0.05827 1.40114 D41 3.10454 0.00090 0.00000 0.02810 0.02816 3.13270 D42 -0.36028 0.00113 0.00000 0.03628 0.03617 -0.32411 Item Value Threshold Converged? Maximum Force 0.010862 0.000450 NO RMS Force 0.004404 0.000300 NO Maximum Displacement 0.220685 0.001800 NO RMS Displacement 0.076337 0.001200 NO Predicted change in Energy=-1.154634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760718 2.763782 0.067244 2 6 0 -1.394991 1.535000 -0.050352 3 6 0 -0.978688 0.420127 0.662972 4 6 0 0.821649 -0.154603 -0.960196 5 6 0 0.540174 0.917228 -1.795079 6 6 0 1.032415 2.191351 -1.549429 7 1 0 -1.107873 3.639046 -0.472315 8 1 0 -2.047144 1.374741 -0.910130 9 1 0 -0.293907 0.815046 -2.490834 10 1 0 1.857287 2.323378 -0.854474 11 1 0 0.831605 3.019896 -2.220931 12 1 0 -0.098955 2.947879 0.909257 13 1 0 -1.518330 -0.520591 0.611619 14 1 0 -0.351032 0.548402 1.541062 15 1 0 1.663400 -0.094675 -0.275132 16 1 0 0.483631 -1.159687 -1.193331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387817 0.000000 3 C 2.427986 1.387472 0.000000 4 C 3.475124 2.931905 2.491225 0.000000 5 C 2.927512 2.677793 2.931905 1.387472 0.000000 6 C 2.481257 2.927512 3.475124 2.427986 1.387817 7 H 1.085232 2.165063 3.415699 4.284023 3.445876 8 H 2.130631 1.090966 2.127801 3.251365 2.772484 9 H 3.249499 2.772484 3.251365 2.127801 1.090966 10 H 2.810243 3.441723 3.737347 2.687771 2.144011 11 H 2.799434 3.445876 4.284023 3.415699 2.165063 12 H 1.086649 2.144011 2.687771 3.737347 3.441723 13 H 3.414297 2.163070 1.085726 2.842543 3.478068 14 H 2.692190 2.143787 1.086945 2.850559 3.472768 15 H 3.763554 3.472768 2.850559 1.086945 2.143787 16 H 4.304771 3.478068 2.842543 1.085726 2.163070 6 7 8 9 10 6 C 0.000000 7 H 2.799434 0.000000 8 H 3.249499 2.490179 0.000000 9 H 2.130631 3.565380 2.426051 0.000000 10 H 1.086649 3.266374 4.018407 3.095218 0.000000 11 H 1.085232 2.683763 3.565380 2.490179 1.845093 12 H 2.810243 1.845093 3.095218 4.018407 2.706959 13 H 4.304771 4.318097 2.487498 3.592819 4.651062 14 H 3.763554 3.765444 3.093214 4.041107 3.710229 15 H 2.692190 4.653977 4.041107 3.093214 2.494034 16 H 3.414297 5.106915 3.592819 2.487498 3.759454 11 12 13 14 15 11 H 0.000000 12 H 3.266374 0.000000 13 H 5.106915 3.759454 0.000000 14 H 4.653977 2.494034 1.835536 0.000000 15 H 3.765444 3.710229 3.330336 2.787480 0.000000 16 H 4.318097 4.651062 2.770223 3.330336 1.835536 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759822 0.968142 1.240628 2 6 0 -0.407022 0.223257 1.338896 3 6 0 -0.407022 -1.161076 1.245613 4 6 0 -0.407022 -1.161076 -1.245613 5 6 0 -0.407022 0.223257 -1.338896 6 6 0 0.759822 0.968142 -1.240628 7 1 0 0.757228 2.048636 1.341881 8 1 0 -1.358575 0.741822 1.213025 9 1 0 -1.358575 0.741822 -1.213025 10 1 0 1.722000 0.475916 -1.353479 11 1 0 0.757228 2.048636 -1.341881 12 1 0 1.722000 0.475916 1.353479 13 1 0 -1.315291 -1.739339 1.385112 14 1 0 0.519974 -1.708968 1.393740 15 1 0 0.519974 -1.708968 -1.393740 16 1 0 -1.315291 -1.739339 -1.385112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4044750 3.2771142 2.1871326 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9113809599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001139 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529790138 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0104 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 0.001311999 -0.003919836 -0.007995534 2 6 0.000200904 0.004256762 0.012733839 3 6 0.000188952 -0.001994291 -0.005650850 4 6 -0.005994906 -0.000020188 -0.000075540 5 6 0.013402145 0.000042465 0.000831720 6 6 -0.008894984 -0.000661411 0.001206990 7 1 -0.000132653 -0.000426238 -0.000179536 8 1 -0.004380116 0.001856176 0.004455477 9 1 0.005009687 -0.001141377 -0.004010284 10 1 -0.000057562 0.000680799 0.000013652 11 1 -0.000305295 -0.000371125 -0.000023884 12 1 0.000242426 0.000585033 -0.000256815 13 1 0.000711051 -0.000117418 -0.002104729 14 1 0.001803524 -0.000222976 -0.000953246 15 1 -0.001052310 0.000688706 0.001621549 16 1 -0.002052863 0.000764919 0.000387191 ------------------------------------------------------------------- Cartesian Forces: Max 0.013402145 RMS 0.003816696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006953258 RMS 0.002746276 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 --- -0.09706 0.00581 0.01380 0.01696 0.01968 Eigenvalues --- 0.02626 0.03699 0.04671 0.05275 0.05577 Eigenvalues --- 0.05771 0.06037 0.06503 0.07181 0.07501 Eigenvalues --- 0.07788 0.07899 0.07929 0.07941 0.08593 Eigenvalues --- 0.08640 0.09276 0.13539 0.14691 0.15287 Eigenvalues --- 0.15345 0.17945 0.30892 0.34428 0.34436 Eigenvalues --- 0.34436 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34446 0.34598 0.38209 0.38805 0.39791 Eigenvalues --- 0.40762 0.465341000.000001000.000001000.00000 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: R7 R2 D17 D35 D42 1 0.62245 -0.54838 0.14492 -0.14492 -0.14328 D4 D20 D36 D39 D3 1 0.14328 0.14141 -0.14141 -0.13633 0.13633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.12465 -0.00235 -0.09706 2 R2 -0.57847 -0.54838 0.00000 0.00581 3 R3 0.00405 -0.00185 -0.01561 0.01380 4 R4 0.00297 -0.00108 0.00000 0.01696 5 R5 -0.05434 -0.12372 0.00000 0.01968 6 R6 0.00000 0.01697 0.00639 0.02626 7 R7 0.57880 0.62245 0.00000 0.03699 8 R8 -0.00414 -0.00239 0.00000 0.04671 9 R9 -0.00304 0.00012 -0.00525 0.05275 10 R10 -0.05434 -0.12372 0.00155 0.05577 11 R11 -0.00304 0.00012 0.00000 0.05771 12 R12 -0.00414 -0.00239 0.00000 0.06037 13 R13 0.05400 0.12465 0.00071 0.06503 14 R14 0.00000 0.01697 -0.00037 0.07181 15 R15 0.00297 -0.00108 0.00000 0.07501 16 R16 0.00405 -0.00185 0.00000 0.07788 17 A1 0.10991 0.10498 -0.00083 0.07899 18 A2 -0.02233 -0.01460 0.00000 0.07929 19 A3 -0.00814 -0.02159 -0.00003 0.07941 20 A4 0.03782 0.00073 0.00075 0.08593 21 A5 0.00090 0.02519 -0.00154 0.08640 22 A6 -0.01579 -0.00448 0.00000 0.09276 23 A7 -0.00018 -0.03188 0.00000 0.13539 24 A8 -0.00916 0.02554 -0.00581 0.14691 25 A9 0.00915 0.00428 0.00000 0.15287 26 A10 -0.10843 -0.11225 -0.00038 0.15345 27 A11 0.02673 0.01778 0.00000 0.17945 28 A12 0.01206 0.02589 0.00952 0.30892 29 A13 -0.03908 -0.02385 0.00007 0.34428 30 A14 -0.00266 0.01953 0.00000 0.34436 31 A15 0.01867 0.00159 0.00000 0.34436 32 A16 -0.10843 -0.11225 -0.00015 0.34437 33 A17 -0.00266 0.01953 0.00036 0.34439 34 A18 -0.03908 -0.02385 0.00000 0.34441 35 A19 0.01206 0.02589 0.00000 0.34441 36 A20 0.02673 0.01778 -0.00040 0.34446 37 A21 0.01867 0.00159 0.00000 0.34598 38 A22 -0.00018 -0.03188 0.00609 0.38209 39 A23 0.00915 0.00428 0.00000 0.38805 40 A24 -0.00916 0.02554 0.00275 0.39791 41 A25 0.10991 0.10498 0.00000 0.40762 42 A26 0.00090 0.02519 -0.01303 0.46534 43 A27 0.03782 0.00073 0.000001000.00000 44 A28 -0.00814 -0.02159 0.000001000.00000 45 A29 -0.02233 -0.01460 0.000001000.00000 46 A30 -0.01579 -0.00448 0.000001000.00000 47 D1 0.05865 0.07109 0.000001000.00000 48 D2 0.05794 0.07804 0.000001000.00000 49 D3 0.16978 0.13633 0.000001000.00000 50 D4 0.16907 0.14328 0.000001000.00000 51 D5 -0.00559 -0.01626 0.000001000.00000 52 D6 -0.00629 -0.00932 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00973 0.00125 0.000001000.00000 55 D9 -0.00007 0.00168 0.000001000.00000 56 D10 0.00007 -0.00168 0.000001000.00000 57 D11 -0.00966 -0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00973 -0.00125 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00966 0.00043 0.000001000.00000 62 D16 0.06129 0.04831 0.000001000.00000 63 D17 0.17186 0.14492 0.000001000.00000 64 D18 -0.00385 0.00926 0.000001000.00000 65 D19 0.05906 0.04481 0.000001000.00000 66 D20 0.16963 0.14141 0.000001000.00000 67 D21 -0.00608 0.00576 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00974 0.00717 0.000001000.00000 70 D24 0.00035 0.00776 0.000001000.00000 71 D25 -0.00035 -0.00776 0.000001000.00000 72 D26 -0.01010 -0.00059 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00974 -0.00717 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01010 0.00059 0.000001000.00000 77 D31 -0.06129 -0.04831 0.000001000.00000 78 D32 -0.05906 -0.04481 0.000001000.00000 79 D33 0.00385 -0.00926 0.000001000.00000 80 D34 0.00608 -0.00576 0.000001000.00000 81 D35 -0.17186 -0.14492 0.000001000.00000 82 D36 -0.16963 -0.14141 0.000001000.00000 83 D37 -0.05865 -0.07109 0.000001000.00000 84 D38 0.00559 0.01626 0.000001000.00000 85 D39 -0.16978 -0.13633 0.000001000.00000 86 D40 -0.05794 -0.07804 0.000001000.00000 87 D41 0.00629 0.00932 0.000001000.00000 88 D42 -0.16907 -0.14328 0.000001000.00000 RFO step: Lambda0=5.683711723D-05 Lambda=-1.19923482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.06823750 RMS(Int)= 0.00243433 Iteration 2 RMS(Cart)= 0.00340885 RMS(Int)= 0.00063686 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00063684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063684 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62259 -0.00335 0.00000 0.00134 0.00133 2.62393 R2 4.68890 0.00075 0.00000 -0.17492 -0.17495 4.51394 R3 2.05079 -0.00021 0.00000 -0.00089 -0.00089 2.04990 R4 2.05347 0.00004 0.00000 0.00004 0.00004 2.05351 R5 2.62194 -0.00183 0.00000 -0.00487 -0.00486 2.61708 R6 2.06163 -0.00117 0.00000 0.00167 0.00167 2.06330 R7 4.70773 -0.00068 0.00000 -0.15186 -0.15183 4.55591 R8 2.05172 -0.00015 0.00000 -0.00159 -0.00159 2.05014 R9 2.05403 0.00025 0.00000 -0.00020 -0.00020 2.05383 R10 2.62194 -0.00183 0.00000 -0.00487 -0.00486 2.61708 R11 2.05403 0.00025 0.00000 -0.00020 -0.00020 2.05383 R12 2.05172 -0.00015 0.00000 -0.00159 -0.00159 2.05014 R13 2.62259 -0.00335 0.00000 0.00134 0.00133 2.62393 R14 2.06163 -0.00117 0.00000 0.00167 0.00167 2.06330 R15 2.05347 0.00004 0.00000 0.00004 0.00004 2.05351 R16 2.05079 -0.00021 0.00000 -0.00089 -0.00089 2.04990 A1 1.64166 0.00320 0.00000 0.05970 0.05872 1.70039 A2 2.12442 -0.00074 0.00000 -0.00432 -0.00518 2.11924 A3 2.08747 0.00036 0.00000 0.00166 0.00257 2.09004 A4 1.66423 0.00246 0.00000 0.00938 0.00981 1.67405 A5 1.67484 -0.00507 0.00000 -0.05272 -0.05260 1.62223 A6 2.03021 0.00013 0.00000 -0.00321 -0.00340 2.02681 A7 2.13029 0.00546 0.00000 0.00532 0.00489 2.13518 A8 2.06014 -0.00318 0.00000 -0.00769 -0.00769 2.05245 A9 2.05612 -0.00263 0.00000 -0.00559 -0.00565 2.05047 A10 1.63808 0.00343 0.00000 0.05545 0.05457 1.69265 A11 2.12088 -0.00075 0.00000 -0.00105 -0.00099 2.11989 A12 2.08721 0.00020 0.00000 0.00723 0.00834 2.09555 A13 1.69964 0.00131 0.00000 -0.02182 -0.02159 1.67805 A14 1.70750 -0.00601 0.00000 -0.08487 -0.08474 1.62276 A15 2.01249 0.00093 0.00000 0.01150 0.00926 2.02176 A16 1.63808 0.00343 0.00000 0.05545 0.05457 1.69265 A17 1.70750 -0.00601 0.00000 -0.08487 -0.08474 1.62276 A18 1.69964 0.00131 0.00000 -0.02182 -0.02159 1.67805 A19 2.08721 0.00020 0.00000 0.00723 0.00834 2.09555 A20 2.12088 -0.00075 0.00000 -0.00105 -0.00099 2.11989 A21 2.01249 0.00093 0.00000 0.01150 0.00926 2.02176 A22 2.13029 0.00546 0.00000 0.00532 0.00489 2.13518 A23 2.05612 -0.00263 0.00000 -0.00559 -0.00565 2.05047 A24 2.06014 -0.00318 0.00000 -0.00769 -0.00769 2.05245 A25 1.64166 0.00320 0.00000 0.05970 0.05872 1.70039 A26 1.67484 -0.00507 0.00000 -0.05272 -0.05260 1.62223 A27 1.66423 0.00246 0.00000 0.00938 0.00981 1.67405 A28 2.08747 0.00036 0.00000 0.00166 0.00257 2.09004 A29 2.12442 -0.00074 0.00000 -0.00432 -0.00518 2.11924 A30 2.03021 0.00013 0.00000 -0.00321 -0.00340 2.02681 D1 1.44649 -0.00695 0.00000 -0.10495 -0.10529 1.34121 D2 -1.40114 -0.00509 0.00000 -0.07280 -0.07292 -1.47405 D3 -3.11144 -0.00211 0.00000 -0.05654 -0.05693 3.11481 D4 0.32411 -0.00025 0.00000 -0.02439 -0.02456 0.29955 D5 -0.28507 -0.00300 0.00000 -0.07902 -0.07914 -0.36421 D6 -3.13270 -0.00113 0.00000 -0.04687 -0.04677 3.10372 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10057 -0.00016 0.00000 -0.00383 -0.00284 -2.10341 D9 2.13656 0.00011 0.00000 0.00628 0.00716 2.14372 D10 -2.13656 -0.00011 0.00000 -0.00628 -0.00716 -2.14372 D11 2.04606 -0.00027 0.00000 -0.01011 -0.01001 2.03605 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10057 0.00016 0.00000 0.00383 0.00284 2.10341 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04606 0.00027 0.00000 0.01011 0.01001 -2.03605 D16 -1.44453 0.00681 0.00000 0.10725 0.10747 -1.33706 D17 3.07427 0.00320 0.00000 0.09799 0.09831 -3.11060 D18 0.32287 0.00189 0.00000 0.04260 0.04260 0.36547 D19 1.40375 0.00486 0.00000 0.07482 0.07480 1.47855 D20 -0.36064 0.00125 0.00000 0.06557 0.06565 -0.29499 D21 -3.11205 -0.00007 0.00000 0.01018 0.00994 -3.10211 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10460 -0.00007 0.00000 0.00492 0.00347 2.10807 D24 -2.13774 -0.00012 0.00000 -0.00628 -0.00592 -2.14366 D25 2.13774 0.00012 0.00000 0.00628 0.00592 2.14366 D26 -2.04084 0.00005 0.00000 0.01119 0.00938 -2.03146 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10460 0.00007 0.00000 -0.00492 -0.00347 -2.10807 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04084 -0.00005 0.00000 -0.01119 -0.00938 2.03146 D31 1.44453 -0.00681 0.00000 -0.10725 -0.10747 1.33706 D32 -1.40375 -0.00486 0.00000 -0.07482 -0.07480 -1.47855 D33 -0.32287 -0.00189 0.00000 -0.04260 -0.04260 -0.36547 D34 3.11205 0.00007 0.00000 -0.01018 -0.00994 3.10211 D35 -3.07427 -0.00320 0.00000 -0.09799 -0.09831 3.11060 D36 0.36064 -0.00125 0.00000 -0.06557 -0.06565 0.29499 D37 -1.44649 0.00695 0.00000 0.10495 0.10529 -1.34121 D38 0.28507 0.00300 0.00000 0.07902 0.07914 0.36421 D39 3.11144 0.00211 0.00000 0.05654 0.05693 -3.11481 D40 1.40114 0.00509 0.00000 0.07280 0.07292 1.47405 D41 3.13270 0.00113 0.00000 0.04687 0.04677 -3.10372 D42 -0.32411 0.00025 0.00000 0.02439 0.02456 -0.29955 Item Value Threshold Converged? Maximum Force 0.006953 0.000450 NO RMS Force 0.002746 0.000300 NO Maximum Displacement 0.192421 0.001800 NO RMS Displacement 0.068237 0.001200 NO Predicted change in Energy=-6.786627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729664 2.753990 0.034108 2 6 0 -1.409498 1.544326 -0.016215 3 6 0 -0.952485 0.410127 0.633921 4 6 0 0.789791 -0.146068 -0.936899 5 6 0 0.576077 0.910461 -1.806392 6 6 0 0.996563 2.202918 -1.522243 7 1 0 -1.088119 3.626873 -0.500948 8 1 0 -2.138173 1.406606 -0.817589 9 1 0 -0.192082 0.785346 -2.572167 10 1 0 1.784416 2.365285 -0.791639 11 1 0 0.799702 3.024215 -2.202991 12 1 0 -0.022565 2.942136 0.837520 13 1 0 -1.479977 -0.535137 0.561794 14 1 0 -0.254740 0.501200 1.462216 15 1 0 1.569125 -0.081041 -0.182163 16 1 0 0.430152 -1.144917 -1.160362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388522 0.000000 3 C 2.429633 1.384898 0.000000 4 C 3.414957 2.922664 2.410883 0.000000 5 C 2.913932 2.747549 2.922664 1.384898 0.000000 6 C 2.388675 2.913932 3.414957 2.429633 1.388522 7 H 1.084758 2.162234 3.413763 4.236942 3.442764 8 H 2.127141 1.091849 2.122665 3.316324 2.931049 9 H 3.310170 2.931049 3.316324 2.122665 1.091849 10 H 2.674612 3.387675 3.653148 2.705046 2.146234 11 H 2.723342 3.442764 4.236942 3.413763 2.162234 12 H 1.086673 2.146234 2.705046 3.653148 3.387675 13 H 3.414642 2.159451 1.084885 2.747599 3.453319 14 H 2.709264 2.146471 1.086838 2.695507 3.397286 15 H 3.656310 3.397286 2.695507 1.086838 2.146471 16 H 4.239506 3.453319 2.747599 1.084885 2.159451 6 7 8 9 10 6 C 0.000000 7 H 2.723342 0.000000 8 H 3.310170 2.476380 0.000000 9 H 2.127141 3.628651 2.692913 0.000000 10 H 1.086673 3.150803 4.038124 3.094032 0.000000 11 H 1.084758 2.612281 3.628651 2.476380 1.842760 12 H 2.674612 1.842760 3.094032 4.038124 2.500419 13 H 4.239506 4.313387 2.471090 3.636490 4.571706 14 H 3.656310 3.783962 3.092668 4.044863 3.565506 15 H 2.709264 4.572876 4.044863 3.092668 2.530281 16 H 3.414642 5.050738 3.636490 2.471090 3.780411 11 12 13 14 15 11 H 0.000000 12 H 3.150803 0.000000 13 H 5.050738 3.780411 0.000000 14 H 4.572876 2.530281 1.840099 0.000000 15 H 3.783962 3.565506 3.171230 2.523781 0.000000 16 H 4.313387 4.571706 2.643151 3.171230 1.840099 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195450 1.215462 1.194338 2 6 0 -0.450269 -0.000616 1.373775 3 6 0 0.195450 -1.214146 1.205441 4 6 0 0.195450 -1.214146 -1.205441 5 6 0 -0.450269 -0.000616 -1.373775 6 6 0 0.195450 1.215462 -1.194338 7 1 0 -0.331048 2.157269 1.306140 8 1 0 -1.541774 -0.002586 1.346457 9 1 0 -1.541774 -0.002586 -1.346457 10 1 0 1.279611 1.263729 -1.250209 11 1 0 -0.331048 2.157269 -1.306140 12 1 0 1.279611 1.263729 1.250209 13 1 0 -0.330126 -2.156090 1.321575 14 1 0 1.279556 -1.266525 1.261890 15 1 0 1.279556 -1.266525 -1.261890 16 1 0 -0.330126 -2.156090 -1.321575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112960 3.3713884 2.2222725 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0546776544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968728 0.000000 0.000000 -0.248126 Ang= -28.73 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536731236 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0103 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 0.003800111 -0.002521190 -0.007407727 2 6 -0.000380169 0.002134091 0.007064911 3 6 0.002511684 -0.002417075 -0.005500139 4 6 -0.006097332 0.000331224 0.002261672 5 6 0.007381679 -0.000343762 0.000066898 6 6 -0.007985806 0.001241286 0.003218349 7 1 -0.001243433 0.000373021 0.001030510 8 1 -0.002572781 0.001385839 0.003731206 9 1 0.004090356 -0.000741267 -0.002276218 10 1 0.000390858 0.000374092 -0.000593136 11 1 0.001150175 -0.000391102 -0.001127545 12 1 -0.000451225 0.000642914 0.000166079 13 1 -0.001085246 0.000292410 0.000493402 14 1 -0.000104400 -0.000041501 -0.000006083 15 1 -0.000014920 -0.000070066 -0.000086757 16 1 0.000610450 -0.000248915 -0.001035422 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985806 RMS 0.002887174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004503159 RMS 0.001749622 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09711 0.00575 0.01208 0.01611 0.01973 Eigenvalues --- 0.02565 0.03796 0.04883 0.05313 0.05594 Eigenvalues --- 0.05792 0.06061 0.06416 0.06951 0.07176 Eigenvalues --- 0.08029 0.08032 0.08069 0.08085 0.08776 Eigenvalues --- 0.08879 0.08894 0.14264 0.14689 0.15172 Eigenvalues --- 0.15210 0.18389 0.30695 0.34428 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.38133 0.38767 0.39739 Eigenvalues --- 0.40775 0.464521000.000001000.000001000.00000 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: R7 R2 D17 D35 D42 1 0.62301 -0.55349 0.14348 -0.14348 -0.14226 D4 D20 D36 D39 D3 1 0.14226 0.14048 -0.14048 -0.13552 0.13552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05420 0.12451 -0.00034 -0.09711 2 R2 -0.57965 -0.55349 0.00000 0.00575 3 R3 0.00417 -0.00180 -0.01089 0.01208 4 R4 0.00307 -0.00110 0.00000 0.01611 5 R5 -0.05366 -0.12332 0.00000 0.01973 6 R6 0.00000 0.01697 0.00278 0.02565 7 R7 0.58062 0.62301 0.00000 0.03796 8 R8 -0.00402 -0.00234 0.00000 0.04883 9 R9 -0.00295 0.00008 -0.00104 0.05313 10 R10 -0.05366 -0.12332 0.00078 0.05594 11 R11 -0.00295 0.00008 0.00000 0.05792 12 R12 -0.00402 -0.00234 0.00000 0.06061 13 R13 0.05420 0.12451 0.00051 0.06416 14 R14 0.00000 0.01697 -0.00141 0.06951 15 R15 0.00307 -0.00110 0.00000 0.07176 16 R16 0.00417 -0.00180 0.00000 0.08029 17 A1 0.10764 0.10595 0.00015 0.08032 18 A2 -0.02705 -0.01821 0.00000 0.08069 19 A3 -0.00759 -0.02093 -0.00020 0.08085 20 A4 0.04045 0.00255 -0.00123 0.08776 21 A5 0.00218 0.02351 0.00000 0.08879 22 A6 -0.01539 -0.00479 -0.00056 0.08894 23 A7 0.00026 -0.03023 0.00000 0.14264 24 A8 -0.00843 0.02454 -0.00528 0.14689 25 A9 0.00857 0.00345 0.00000 0.15172 26 A10 -0.11030 -0.10836 -0.00011 0.15210 27 A11 0.02664 0.01632 0.00000 0.18389 28 A12 0.00695 0.02221 0.00589 0.30695 29 A13 -0.03897 -0.02537 0.00021 0.34428 30 A14 0.00134 0.01915 0.00000 0.34436 31 A15 0.01522 -0.00028 0.00000 0.34436 32 A16 -0.11030 -0.10836 0.00009 0.34437 33 A17 0.00134 0.01915 -0.00027 0.34440 34 A18 -0.03897 -0.02537 0.00000 0.34441 35 A19 0.00695 0.02221 0.00000 0.34441 36 A20 0.02664 0.01632 0.00016 0.34447 37 A21 0.01522 -0.00028 0.00000 0.34598 38 A22 0.00026 -0.03023 0.00521 0.38133 39 A23 0.00857 0.00345 0.00000 0.38767 40 A24 -0.00843 0.02454 0.00283 0.39739 41 A25 0.10764 0.10595 0.00000 0.40775 42 A26 0.00218 0.02351 -0.00626 0.46452 43 A27 0.04045 0.00255 0.000001000.00000 44 A28 -0.00759 -0.02093 0.000001000.00000 45 A29 -0.02705 -0.01821 0.000001000.00000 46 A30 -0.01539 -0.00479 0.000001000.00000 47 D1 0.06086 0.06825 0.000001000.00000 48 D2 0.05795 0.07499 0.000001000.00000 49 D3 0.17243 0.13552 0.000001000.00000 50 D4 0.16952 0.14226 0.000001000.00000 51 D5 -0.00409 -0.01788 0.000001000.00000 52 D6 -0.00701 -0.01114 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00737 0.00256 0.000001000.00000 55 D9 0.00345 0.00379 0.000001000.00000 56 D10 -0.00345 -0.00379 0.000001000.00000 57 D11 -0.01082 -0.00123 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00737 -0.00256 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01082 0.00123 0.000001000.00000 62 D16 0.05591 0.04674 0.000001000.00000 63 D17 0.16762 0.14348 0.000001000.00000 64 D18 -0.00733 0.00860 0.000001000.00000 65 D19 0.05582 0.04373 0.000001000.00000 66 D20 0.16754 0.14048 0.000001000.00000 67 D21 -0.00742 0.00560 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00742 0.01143 0.000001000.00000 70 D24 0.00383 0.01112 0.000001000.00000 71 D25 -0.00383 -0.01112 0.000001000.00000 72 D26 -0.01125 0.00031 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00742 -0.01143 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01125 -0.00031 0.000001000.00000 77 D31 -0.05591 -0.04674 0.000001000.00000 78 D32 -0.05582 -0.04373 0.000001000.00000 79 D33 0.00733 -0.00860 0.000001000.00000 80 D34 0.00742 -0.00560 0.000001000.00000 81 D35 -0.16762 -0.14348 0.000001000.00000 82 D36 -0.16754 -0.14048 0.000001000.00000 83 D37 -0.06086 -0.06825 0.000001000.00000 84 D38 0.00409 0.01788 0.000001000.00000 85 D39 -0.17243 -0.13552 0.000001000.00000 86 D40 -0.05795 -0.07499 0.000001000.00000 87 D41 0.00701 0.01114 0.000001000.00000 88 D42 -0.16952 -0.14226 0.000001000.00000 RFO step: Lambda0=1.189988469D-06 Lambda=-6.99806330D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06154958 RMS(Int)= 0.00220237 Iteration 2 RMS(Cart)= 0.00306124 RMS(Int)= 0.00055212 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00055211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055211 ClnCor: largest displacement from symmetrization is 9.73D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00060 0.00000 0.00343 0.00342 2.62735 R2 4.51394 -0.00076 0.00000 -0.18549 -0.18553 4.32841 R3 2.04990 0.00020 0.00000 0.00064 0.00064 2.05054 R4 2.05351 -0.00006 0.00000 -0.00031 -0.00031 2.05321 R5 2.61708 -0.00013 0.00000 0.00152 0.00152 2.61860 R6 2.06330 -0.00120 0.00000 0.00043 0.00043 2.06372 R7 4.55591 0.00011 0.00000 -0.16881 -0.16877 4.38714 R8 2.05014 0.00024 0.00000 0.00020 0.00020 2.05034 R9 2.05383 -0.00007 0.00000 -0.00098 -0.00098 2.05285 R10 2.61708 -0.00013 0.00000 0.00152 0.00152 2.61860 R11 2.05383 -0.00007 0.00000 -0.00098 -0.00098 2.05285 R12 2.05014 0.00024 0.00000 0.00020 0.00020 2.05034 R13 2.62393 -0.00060 0.00000 0.00343 0.00342 2.62735 R14 2.06330 -0.00120 0.00000 0.00043 0.00043 2.06372 R15 2.05351 -0.00006 0.00000 -0.00031 -0.00031 2.05321 R16 2.04990 0.00020 0.00000 0.00064 0.00064 2.05054 A1 1.70039 0.00203 0.00000 0.05605 0.05500 1.75539 A2 2.11924 -0.00074 0.00000 -0.00765 -0.00941 2.10983 A3 2.09004 0.00019 0.00000 -0.00024 0.00017 2.09021 A4 1.67405 0.00263 0.00000 0.03027 0.03068 1.70473 A5 1.62223 -0.00294 0.00000 -0.04033 -0.04001 1.58223 A6 2.02681 -0.00005 0.00000 -0.00806 -0.00798 2.01883 A7 2.13518 0.00285 0.00000 0.00124 0.00079 2.13597 A8 2.05245 -0.00167 0.00000 -0.00561 -0.00550 2.04694 A9 2.05047 -0.00131 0.00000 -0.00178 -0.00173 2.04874 A10 1.69265 0.00184 0.00000 0.05303 0.05197 1.74461 A11 2.11989 -0.00066 0.00000 -0.00360 -0.00444 2.11545 A12 2.09555 0.00004 0.00000 0.00177 0.00275 2.09830 A13 1.67805 0.00247 0.00000 0.01430 0.01454 1.69259 A14 1.62276 -0.00318 0.00000 -0.06384 -0.06345 1.55931 A15 2.02176 0.00022 0.00000 -0.00043 -0.00051 2.02125 A16 1.69265 0.00184 0.00000 0.05303 0.05197 1.74461 A17 1.62276 -0.00318 0.00000 -0.06384 -0.06345 1.55931 A18 1.67805 0.00247 0.00000 0.01430 0.01454 1.69259 A19 2.09555 0.00004 0.00000 0.00177 0.00275 2.09830 A20 2.11989 -0.00066 0.00000 -0.00360 -0.00444 2.11545 A21 2.02176 0.00022 0.00000 -0.00043 -0.00051 2.02125 A22 2.13518 0.00285 0.00000 0.00124 0.00079 2.13597 A23 2.05047 -0.00131 0.00000 -0.00178 -0.00173 2.04874 A24 2.05245 -0.00167 0.00000 -0.00561 -0.00550 2.04694 A25 1.70039 0.00203 0.00000 0.05605 0.05500 1.75539 A26 1.62223 -0.00294 0.00000 -0.04033 -0.04001 1.58223 A27 1.67405 0.00263 0.00000 0.03027 0.03068 1.70473 A28 2.09004 0.00019 0.00000 -0.00024 0.00017 2.09021 A29 2.11924 -0.00074 0.00000 -0.00765 -0.00941 2.10983 A30 2.02681 -0.00005 0.00000 -0.00806 -0.00798 2.01883 D1 1.34121 -0.00442 0.00000 -0.10302 -0.10326 1.23795 D2 -1.47405 -0.00366 0.00000 -0.08103 -0.08106 -1.55511 D3 3.11481 -0.00013 0.00000 -0.03220 -0.03272 3.08210 D4 0.29955 0.00063 0.00000 -0.01021 -0.01052 0.28904 D5 -0.36421 -0.00222 0.00000 -0.08909 -0.08909 -0.45330 D6 3.10372 -0.00146 0.00000 -0.06709 -0.06689 3.03683 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10341 0.00006 0.00000 -0.00008 0.00078 -2.10264 D9 2.14372 0.00024 0.00000 0.01047 0.01191 2.15563 D10 -2.14372 -0.00024 0.00000 -0.01047 -0.01191 -2.15563 D11 2.03605 -0.00018 0.00000 -0.01055 -0.01113 2.02492 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10341 -0.00006 0.00000 0.00008 -0.00078 2.10264 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03605 0.00018 0.00000 0.01055 0.01113 -2.02492 D16 -1.33706 0.00450 0.00000 0.10453 0.10471 -1.23235 D17 -3.11060 0.00051 0.00000 0.05383 0.05416 -3.05644 D18 0.36547 0.00189 0.00000 0.06186 0.06188 0.42735 D19 1.47855 0.00368 0.00000 0.08188 0.08182 1.56037 D20 -0.29499 -0.00032 0.00000 0.03118 0.03128 -0.26372 D21 -3.10211 0.00106 0.00000 0.03920 0.03900 -3.06311 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10807 -0.00027 0.00000 -0.00219 -0.00314 2.10493 D24 -2.14366 -0.00024 0.00000 -0.01036 -0.01127 -2.15492 D25 2.14366 0.00024 0.00000 0.01036 0.01127 2.15492 D26 -2.03146 -0.00003 0.00000 0.00817 0.00813 -2.02333 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10807 0.00027 0.00000 0.00219 0.00314 -2.10493 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03146 0.00003 0.00000 -0.00817 -0.00813 2.02333 D31 1.33706 -0.00450 0.00000 -0.10453 -0.10471 1.23235 D32 -1.47855 -0.00368 0.00000 -0.08188 -0.08182 -1.56037 D33 -0.36547 -0.00189 0.00000 -0.06186 -0.06188 -0.42735 D34 3.10211 -0.00106 0.00000 -0.03920 -0.03900 3.06311 D35 3.11060 -0.00051 0.00000 -0.05383 -0.05416 3.05644 D36 0.29499 0.00032 0.00000 -0.03118 -0.03128 0.26372 D37 -1.34121 0.00442 0.00000 0.10302 0.10326 -1.23795 D38 0.36421 0.00222 0.00000 0.08909 0.08909 0.45330 D39 -3.11481 0.00013 0.00000 0.03220 0.03272 -3.08210 D40 1.47405 0.00366 0.00000 0.08103 0.08106 1.55511 D41 -3.10372 0.00146 0.00000 0.06709 0.06689 -3.03683 D42 -0.29955 -0.00063 0.00000 0.01021 0.01052 -0.28904 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.205992 0.001800 NO RMS Displacement 0.061409 0.001200 NO Predicted change in Energy=-4.052273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698161 2.742852 -0.002347 2 6 0 -1.416018 1.552298 0.014649 3 6 0 -0.924058 0.397378 0.601431 4 6 0 0.753678 -0.138214 -0.911200 5 6 0 0.608091 0.906132 -1.810269 6 6 0 0.957117 2.214430 -1.494731 7 1 0 -1.082649 3.617803 -0.516221 8 1 0 -2.218349 1.441061 -0.717825 9 1 0 -0.083075 0.759407 -2.642969 10 1 0 1.715283 2.403202 -0.739713 11 1 0 0.782052 3.022526 -2.197418 12 1 0 0.042055 2.937355 0.768855 13 1 0 -1.465039 -0.540843 0.535925 14 1 0 -0.177663 0.459011 1.388317 15 1 0 1.482034 -0.070822 -0.108051 16 1 0 0.403224 -1.137258 -1.148484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390333 0.000000 3 C 2.432452 1.385705 0.000000 4 C 3.351774 2.902173 2.321575 0.000000 5 C 2.889362 2.800870 2.902173 1.385705 0.000000 6 C 2.290498 2.889362 3.351774 2.432452 1.390333 7 H 1.085098 2.158534 3.412541 4.199496 3.447654 8 H 2.125451 1.092075 2.122475 3.371119 3.077067 9 H 3.359354 3.077067 3.371119 2.122475 1.092075 10 H 2.546327 3.331387 3.576047 2.722661 2.147832 11 H 2.662252 3.447654 4.199496 3.412541 2.158534 12 H 1.086510 2.147832 2.722661 3.576047 3.331387 13 H 3.414746 2.157631 1.084993 2.679363 3.449091 14 H 2.724113 2.148432 1.086321 2.551833 3.323895 15 H 3.561065 3.323895 2.551833 1.086321 2.148432 16 H 4.193081 3.449091 2.679363 1.084993 2.157631 6 7 8 9 10 6 C 0.000000 7 H 2.662252 0.000000 8 H 3.359354 2.463466 0.000000 9 H 2.125451 3.700355 2.954695 0.000000 10 H 1.086510 3.058370 4.049649 3.091688 0.000000 11 H 1.085098 2.580289 3.700355 2.463466 1.838311 12 H 2.546327 1.838311 3.091688 4.049649 2.315338 13 H 4.193081 4.306689 2.463191 3.702140 4.517643 14 H 3.561065 3.797924 3.092678 4.043569 3.448424 15 H 2.724113 4.511115 4.043569 3.092678 2.564019 16 H 3.414746 5.021771 3.702140 2.463191 3.797821 11 12 13 14 15 11 H 0.000000 12 H 3.058370 0.000000 13 H 5.021771 3.797821 0.000000 14 H 4.511115 2.564019 1.839461 0.000000 15 H 3.797924 3.448424 3.053009 2.296613 0.000000 16 H 4.306689 4.517643 2.585218 3.053009 1.839461 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188209 1.216635 1.145249 2 6 0 -0.433224 -0.000627 1.400435 3 6 0 0.188209 -1.215768 1.160787 4 6 0 0.188209 -1.215768 -1.160787 5 6 0 -0.433224 -0.000627 -1.400435 6 6 0 0.188209 1.216635 -1.145249 7 1 0 -0.340462 2.153091 1.290144 8 1 0 -1.522587 -0.000093 1.477347 9 1 0 -1.522587 -0.000093 -1.477347 10 1 0 1.272705 1.281580 -1.157669 11 1 0 -0.340462 2.153091 -1.290144 12 1 0 1.272705 1.281580 1.157669 13 1 0 -0.341233 -2.153598 1.292609 14 1 0 1.272411 -1.282423 1.148307 15 1 0 1.272411 -1.282423 -1.148307 16 1 0 -0.341233 -2.153598 -1.292609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4259336 3.4797169 2.2593399 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3332192149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000067 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540722317 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0102 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 0.004566703 -0.001116717 -0.006198882 2 6 -0.001076096 0.000043097 0.004344351 3 6 0.002061180 -0.001373087 -0.004818442 4 6 -0.005087204 0.000908927 0.001626476 5 6 0.004153423 -0.001626348 -0.000370536 6 6 -0.006413221 0.002388458 0.003700519 7 1 -0.001483583 0.000724606 0.001643930 8 1 -0.001012683 0.000641959 0.002548297 9 1 0.002658909 -0.000530142 -0.000761977 10 1 0.001083947 -0.000142202 -0.001264579 11 1 0.001855766 -0.000341431 -0.001366797 12 1 -0.001286538 0.000614540 0.000872630 13 1 -0.001762130 0.000531811 0.001845679 14 1 -0.001594961 0.000440771 0.001194262 15 1 0.001342620 -0.000497007 -0.001454234 16 1 0.001993868 -0.000667235 -0.001540695 ------------------------------------------------------------------- Cartesian Forces: Max 0.006413221 RMS 0.002389436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563755 RMS 0.001158325 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09746 0.00573 0.01178 0.01515 0.01976 Eigenvalues --- 0.02536 0.03875 0.05016 0.05178 0.05788 Eigenvalues --- 0.05983 0.06121 0.06329 0.06663 0.06816 Eigenvalues --- 0.08064 0.08129 0.08215 0.08231 0.08679 Eigenvalues --- 0.08939 0.09295 0.14775 0.15036 0.15089 Eigenvalues --- 0.15109 0.18825 0.30479 0.34428 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.38053 0.38722 0.39676 Eigenvalues --- 0.40792 0.463701000.000001000.000001000.00000 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: R7 R2 D17 D35 D36 1 0.60963 -0.57204 0.14604 -0.14604 -0.14167 D20 D42 D4 D39 D3 1 0.14167 -0.13941 0.13941 -0.13110 0.13110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.12456 0.00208 -0.09746 2 R2 -0.57951 -0.57204 0.00000 0.00573 3 R3 0.00422 -0.00173 -0.00596 0.01178 4 R4 0.00311 -0.00114 0.00000 0.01515 5 R5 -0.05314 -0.12277 0.00000 0.01976 6 R6 0.00000 0.01703 0.00115 0.02536 7 R7 0.58391 0.60963 0.00000 0.03875 8 R8 -0.00398 -0.00232 0.00000 0.05016 9 R9 -0.00291 -0.00003 0.00000 0.05178 10 R10 -0.05314 -0.12277 0.00252 0.05788 11 R11 -0.00291 -0.00003 0.00000 0.05983 12 R12 -0.00398 -0.00232 0.00000 0.06121 13 R13 0.05400 0.12456 0.00162 0.06329 14 R14 0.00000 0.01703 -0.00114 0.06663 15 R15 0.00311 -0.00114 0.00000 0.06816 16 R16 0.00422 -0.00173 0.00000 0.08064 17 A1 0.10635 0.11059 0.00098 0.08129 18 A2 -0.03383 -0.02426 -0.00045 0.08215 19 A3 -0.00867 -0.02183 0.00000 0.08231 20 A4 0.04223 0.00629 0.00000 0.08679 21 A5 0.00280 0.01975 0.00005 0.08939 22 A6 -0.01621 -0.00703 0.00019 0.09295 23 A7 0.00040 -0.02872 0.00424 0.14775 24 A8 -0.00749 0.02347 0.00000 0.15036 25 A9 0.00786 0.00240 0.00000 0.15089 26 A10 -0.11164 -0.10124 0.00042 0.15109 27 A11 0.03090 0.01776 0.00000 0.18825 28 A12 0.00472 0.02117 0.00359 0.30479 29 A13 -0.03969 -0.02597 0.00013 0.34428 30 A14 0.00403 0.01445 0.00000 0.34436 31 A15 0.01420 -0.00038 0.00000 0.34436 32 A16 -0.11164 -0.10124 -0.00012 0.34437 33 A17 0.00403 0.01445 -0.00051 0.34440 34 A18 -0.03969 -0.02597 0.00000 0.34441 35 A19 0.00472 0.02117 0.00000 0.34441 36 A20 0.03090 0.01776 0.00037 0.34447 37 A21 0.01420 -0.00038 0.00000 0.34598 38 A22 0.00040 -0.02872 -0.00345 0.38053 39 A23 0.00786 0.00240 0.00000 0.38722 40 A24 -0.00749 0.02347 0.00343 0.39676 41 A25 0.10635 0.11059 0.00000 0.40792 42 A26 0.00280 0.01975 -0.00321 0.46370 43 A27 0.04223 0.00629 0.000001000.00000 44 A28 -0.00867 -0.02183 0.000001000.00000 45 A29 -0.03383 -0.02426 0.000001000.00000 46 A30 -0.01621 -0.00703 0.000001000.00000 47 D1 0.06176 0.05772 0.000001000.00000 48 D2 0.05774 0.06603 0.000001000.00000 49 D3 0.17268 0.13110 0.000001000.00000 50 D4 0.16866 0.13941 0.000001000.00000 51 D5 -0.00298 -0.02617 0.000001000.00000 52 D6 -0.00700 -0.01786 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00484 0.00434 0.000001000.00000 55 D9 0.00782 0.00789 0.000001000.00000 56 D10 -0.00782 -0.00789 0.000001000.00000 57 D11 -0.01265 -0.00355 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00484 -0.00434 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01265 0.00355 0.000001000.00000 62 D16 0.05145 0.05248 0.000001000.00000 63 D17 0.16424 0.14604 0.000001000.00000 64 D18 -0.00976 0.01356 0.000001000.00000 65 D19 0.05259 0.04811 0.000001000.00000 66 D20 0.16538 0.14167 0.000001000.00000 67 D21 -0.00862 0.00919 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00450 0.01526 0.000001000.00000 70 D24 0.00850 0.01555 0.000001000.00000 71 D25 -0.00850 -0.01555 0.000001000.00000 72 D26 -0.01300 -0.00029 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00450 -0.01526 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01300 0.00029 0.000001000.00000 77 D31 -0.05145 -0.05248 0.000001000.00000 78 D32 -0.05259 -0.04811 0.000001000.00000 79 D33 0.00976 -0.01356 0.000001000.00000 80 D34 0.00862 -0.00919 0.000001000.00000 81 D35 -0.16424 -0.14604 0.000001000.00000 82 D36 -0.16538 -0.14167 0.000001000.00000 83 D37 -0.06176 -0.05772 0.000001000.00000 84 D38 0.00298 0.02617 0.000001000.00000 85 D39 -0.17268 -0.13110 0.000001000.00000 86 D40 -0.05774 -0.06603 0.000001000.00000 87 D41 0.00700 0.01786 0.000001000.00000 88 D42 -0.16866 -0.13941 0.000001000.00000 RFO step: Lambda0=4.422087176D-05 Lambda=-2.88983464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04187385 RMS(Int)= 0.00158395 Iteration 2 RMS(Cart)= 0.00189126 RMS(Int)= 0.00064236 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00064236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064236 ClnCor: largest displacement from symmetrization is 2.44D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 0.00110 0.00000 0.00287 0.00287 2.63022 R2 4.32841 -0.00034 0.00000 -0.13696 -0.13697 4.19145 R3 2.05054 0.00033 0.00000 0.00178 0.00178 2.05231 R4 2.05321 -0.00015 0.00000 -0.00073 -0.00073 2.05248 R5 2.61860 -0.00044 0.00000 0.00637 0.00637 2.62497 R6 2.06372 -0.00103 0.00000 -0.00027 -0.00027 2.06345 R7 4.38714 0.00254 0.00000 -0.16011 -0.16010 4.22704 R8 2.05034 0.00031 0.00000 0.00137 0.00137 2.05171 R9 2.05285 -0.00021 0.00000 -0.00145 -0.00145 2.05140 R10 2.61860 -0.00044 0.00000 0.00637 0.00637 2.62497 R11 2.05285 -0.00021 0.00000 -0.00145 -0.00145 2.05140 R12 2.05034 0.00031 0.00000 0.00137 0.00137 2.05171 R13 2.62735 0.00110 0.00000 0.00287 0.00287 2.63022 R14 2.06372 -0.00103 0.00000 -0.00027 -0.00027 2.06345 R15 2.05321 -0.00015 0.00000 -0.00073 -0.00073 2.05248 R16 2.05054 0.00033 0.00000 0.00178 0.00178 2.05231 A1 1.75539 0.00104 0.00000 0.04088 0.04019 1.79558 A2 2.10983 -0.00062 0.00000 -0.01015 -0.01215 2.09768 A3 2.09021 -0.00023 0.00000 -0.00645 -0.00704 2.08317 A4 1.70473 0.00209 0.00000 0.04133 0.04157 1.74630 A5 1.58223 -0.00064 0.00000 -0.00690 -0.00651 1.57571 A6 2.01883 -0.00011 0.00000 -0.01278 -0.01345 2.00538 A7 2.13597 0.00131 0.00000 -0.00386 -0.00418 2.13179 A8 2.04694 -0.00059 0.00000 -0.00136 -0.00129 2.04565 A9 2.04874 -0.00073 0.00000 0.00058 0.00066 2.04940 A10 1.74461 0.00059 0.00000 0.04520 0.04447 1.78909 A11 2.11545 -0.00057 0.00000 -0.00700 -0.00939 2.10606 A12 2.09830 -0.00036 0.00000 -0.00920 -0.00960 2.08870 A13 1.69259 0.00256 0.00000 0.04561 0.04570 1.73829 A14 1.55931 -0.00040 0.00000 -0.01712 -0.01662 1.54269 A15 2.02125 0.00002 0.00000 -0.00898 -0.00945 2.01180 A16 1.74461 0.00059 0.00000 0.04520 0.04447 1.78909 A17 1.55931 -0.00040 0.00000 -0.01712 -0.01662 1.54269 A18 1.69259 0.00256 0.00000 0.04561 0.04570 1.73829 A19 2.09830 -0.00036 0.00000 -0.00920 -0.00960 2.08870 A20 2.11545 -0.00057 0.00000 -0.00700 -0.00939 2.10606 A21 2.02125 0.00002 0.00000 -0.00898 -0.00945 2.01180 A22 2.13597 0.00131 0.00000 -0.00386 -0.00418 2.13179 A23 2.04874 -0.00073 0.00000 0.00058 0.00066 2.04940 A24 2.04694 -0.00059 0.00000 -0.00136 -0.00129 2.04565 A25 1.75539 0.00104 0.00000 0.04088 0.04019 1.79558 A26 1.58223 -0.00064 0.00000 -0.00690 -0.00651 1.57571 A27 1.70473 0.00209 0.00000 0.04133 0.04157 1.74630 A28 2.09021 -0.00023 0.00000 -0.00645 -0.00704 2.08317 A29 2.10983 -0.00062 0.00000 -0.01015 -0.01215 2.09768 A30 2.01883 -0.00011 0.00000 -0.01278 -0.01345 2.00538 D1 1.23795 -0.00205 0.00000 -0.08520 -0.08526 1.15269 D2 -1.55511 -0.00184 0.00000 -0.07017 -0.07011 -1.62522 D3 3.08210 0.00098 0.00000 -0.01091 -0.01145 3.07065 D4 0.28904 0.00118 0.00000 0.00412 0.00370 0.29274 D5 -0.45330 -0.00186 0.00000 -0.09986 -0.09961 -0.55291 D6 3.03683 -0.00165 0.00000 -0.08483 -0.08446 2.95236 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10264 0.00025 0.00000 0.00312 0.00358 -2.09906 D9 2.15563 0.00030 0.00000 0.01388 0.01490 2.17052 D10 -2.15563 -0.00030 0.00000 -0.01388 -0.01490 -2.17052 D11 2.02492 -0.00005 0.00000 -0.01076 -0.01132 2.01361 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10264 -0.00025 0.00000 -0.00312 -0.00358 2.09906 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02492 0.00005 0.00000 0.01076 0.01132 -2.01361 D16 -1.23235 0.00227 0.00000 0.08281 0.08294 -1.14941 D17 -3.05644 -0.00105 0.00000 -0.00067 -0.00016 -3.05660 D18 0.42735 0.00207 0.00000 0.08766 0.08743 0.51478 D19 1.56037 0.00209 0.00000 0.06741 0.06739 1.62776 D20 -0.26372 -0.00123 0.00000 -0.01608 -0.01571 -0.27942 D21 -3.06311 0.00189 0.00000 0.07225 0.07188 -2.99123 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10493 -0.00039 0.00000 -0.00866 -0.00931 2.09562 D24 -2.15492 -0.00031 0.00000 -0.01783 -0.01920 -2.17413 D25 2.15492 0.00031 0.00000 0.01783 0.01920 2.17413 D26 -2.02333 -0.00008 0.00000 0.00916 0.00990 -2.01344 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10493 0.00039 0.00000 0.00866 0.00931 -2.09562 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02333 0.00008 0.00000 -0.00916 -0.00990 2.01344 D31 1.23235 -0.00227 0.00000 -0.08281 -0.08294 1.14941 D32 -1.56037 -0.00209 0.00000 -0.06741 -0.06739 -1.62776 D33 -0.42735 -0.00207 0.00000 -0.08766 -0.08743 -0.51478 D34 3.06311 -0.00189 0.00000 -0.07225 -0.07188 2.99123 D35 3.05644 0.00105 0.00000 0.00067 0.00016 3.05660 D36 0.26372 0.00123 0.00000 0.01608 0.01571 0.27942 D37 -1.23795 0.00205 0.00000 0.08520 0.08526 -1.15269 D38 0.45330 0.00186 0.00000 0.09986 0.09961 0.55291 D39 -3.08210 -0.00098 0.00000 0.01091 0.01145 -3.07065 D40 1.55511 0.00184 0.00000 0.07017 0.07011 1.62522 D41 -3.03683 0.00165 0.00000 0.08483 0.08446 -2.95236 D42 -0.28904 -0.00118 0.00000 -0.00412 -0.00370 -0.29274 Item Value Threshold Converged? Maximum Force 0.002564 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.174614 0.001800 NO RMS Displacement 0.041663 0.001200 NO Predicted change in Energy=-1.662284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676826 2.733458 -0.030978 2 6 0 -1.419653 1.558388 0.037330 3 6 0 -0.899334 0.384958 0.568236 4 6 0 0.717176 -0.131088 -0.889194 5 6 0 0.631642 0.903543 -1.812099 6 6 0 0.926072 2.221757 -1.476137 7 1 0 -1.091521 3.614514 -0.511859 8 1 0 -2.277238 1.470212 -0.632810 9 1 0 0.009326 0.740261 -2.694356 10 1 0 1.679394 2.423017 -0.720049 11 1 0 0.785458 3.015316 -2.204126 12 1 0 0.068776 2.937182 0.732069 13 1 0 -1.471065 -0.537551 0.538548 14 1 0 -0.141581 0.435720 1.343904 15 1 0 1.430837 -0.066251 -0.073774 16 1 0 0.407060 -1.137114 -1.154753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391850 0.000000 3 C 2.433931 1.389076 0.000000 4 C 3.299303 2.877293 2.236853 0.000000 5 C 2.869332 2.838490 2.877293 1.389076 0.000000 6 C 2.218018 2.869332 3.299303 2.433931 1.391850 7 H 1.086037 2.153353 3.410802 4.176518 3.465441 8 H 2.125867 1.091932 2.125772 3.405350 3.189580 9 H 3.396648 3.189580 3.405350 2.125772 1.091932 10 H 2.474463 3.305344 3.530326 2.734580 2.144565 11 H 2.634443 3.465441 4.176518 3.410802 2.153353 12 H 1.086125 2.144565 2.734580 3.530326 3.305344 13 H 3.413894 2.155649 1.085717 2.644250 3.467517 14 H 2.730639 2.144992 1.085554 2.458753 3.282848 15 H 3.504632 3.282848 2.458753 1.085554 2.144992 16 H 4.173608 3.467517 2.644250 1.085717 2.155649 6 7 8 9 10 6 C 0.000000 7 H 2.634443 0.000000 8 H 3.396648 2.453280 0.000000 9 H 2.125867 3.773127 3.164044 0.000000 10 H 1.086125 3.023405 4.070674 3.085236 0.000000 11 H 1.086037 2.597279 3.773127 2.453280 1.830963 12 H 2.474463 1.830963 3.085236 4.070674 2.228700 13 H 4.173608 4.299657 2.460306 3.778363 4.502713 14 H 3.504632 3.801444 3.088463 4.052538 3.394879 15 H 2.730639 4.483552 4.052538 3.088463 2.583778 16 H 3.413894 5.023647 3.778363 2.460306 3.805566 11 12 13 14 15 11 H 0.000000 12 H 3.023405 0.000000 13 H 5.023647 3.805566 0.000000 14 H 4.483552 2.583778 1.833953 0.000000 15 H 3.801444 3.394879 3.003015 2.175841 0.000000 16 H 4.299657 4.502713 2.598865 3.003015 1.833953 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699802 1.011866 1.109009 2 6 0 -0.375621 0.184542 1.419245 3 6 0 -0.375621 -1.171571 1.118426 4 6 0 -0.375621 -1.171571 -1.118426 5 6 0 -0.375621 0.184542 -1.419245 6 6 0 0.699802 1.011866 -1.109009 7 1 0 0.639935 2.079543 1.298639 8 1 0 -1.343291 0.663532 1.582022 9 1 0 -1.343291 0.663532 -1.582022 10 1 0 1.705675 0.602160 -1.114350 11 1 0 0.639935 2.079543 -1.298639 12 1 0 1.705675 0.602160 1.114350 13 1 0 -1.257142 -1.778973 1.299432 14 1 0 0.563459 -1.715286 1.087921 15 1 0 0.563459 -1.715286 -1.087921 16 1 0 -1.257142 -1.778973 -1.299432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468442 3.5635342 2.2861272 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3158140753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973964 0.000000 0.000000 0.226701 Ang= 26.21 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542538062 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0101 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 0.002815439 0.000612685 -0.003475006 2 6 -0.001571516 -0.001020736 0.002198879 3 6 0.000366629 -0.000375678 -0.002520496 4 6 -0.002515185 0.000544297 0.000077720 5 6 0.001800314 -0.002097142 -0.000841132 6 6 -0.003193493 0.002530946 0.001942593 7 1 -0.000976652 0.000533846 0.001170100 8 1 0.000184480 -0.000088041 0.000998433 9 1 0.000902676 -0.000317314 0.000350914 10 1 0.000987975 -0.000184673 -0.000634804 11 1 0.001323382 -0.000200405 -0.000903590 12 1 -0.000703357 0.000355259 0.000890087 13 1 -0.001276408 0.000383032 0.001434218 14 1 -0.001691157 0.000510263 0.001875612 15 1 0.002011713 -0.000671822 -0.001462862 16 1 0.001535160 -0.000514518 -0.001100667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475006 RMS 0.001456077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003596121 RMS 0.000839368 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09752 0.00573 0.01118 0.01430 0.01978 Eigenvalues --- 0.02517 0.03958 0.04952 0.05100 0.05837 Eigenvalues --- 0.06277 0.06306 0.06311 0.06450 0.06520 Eigenvalues --- 0.07883 0.08087 0.08235 0.08329 0.08747 Eigenvalues --- 0.09136 0.09716 0.14892 0.15024 0.15030 Eigenvalues --- 0.15688 0.19161 0.30248 0.34429 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.37952 0.38694 0.39586 Eigenvalues --- 0.40811 0.462801000.000001000.000001000.00000 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: R2 R7 D17 D35 D36 1 0.59567 -0.58804 -0.14550 0.14550 0.13906 D20 D42 D4 D39 D3 1 -0.13906 0.13709 -0.13709 0.12655 -0.12655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05343 -0.12476 -0.00276 -0.09752 2 R2 -0.58123 0.59567 0.00000 0.00573 3 R3 0.00416 0.00154 -0.00221 0.01118 4 R4 0.00307 0.00119 0.00000 0.01430 5 R5 -0.05300 0.12176 0.00000 0.01978 6 R6 0.00000 -0.01711 0.00046 0.02517 7 R7 0.58493 -0.58804 0.00000 0.03958 8 R8 -0.00404 0.00218 0.00036 0.04952 9 R9 -0.00295 0.00016 0.00000 0.05100 10 R10 -0.05300 0.12176 0.00401 0.05837 11 R11 -0.00295 0.00016 0.00000 0.06277 12 R12 -0.00404 0.00218 0.00144 0.06306 13 R13 0.05343 -0.12476 0.00000 0.06311 14 R14 0.00000 -0.01711 0.00037 0.06450 15 R15 0.00307 0.00119 0.00000 0.06520 16 R16 0.00416 0.00154 0.00000 0.07883 17 A1 0.10759 -0.11634 -0.00132 0.08087 18 A2 -0.04137 0.03232 -0.00027 0.08235 19 A3 -0.01185 0.02563 0.00000 0.08329 20 A4 0.04303 -0.01260 0.00000 0.08747 21 A5 0.00142 -0.01830 0.00101 0.09136 22 A6 -0.01879 0.01203 0.00028 0.09716 23 A7 0.00018 0.02809 0.00192 0.14892 24 A8 -0.00674 -0.02273 0.00000 0.15024 25 A9 0.00702 -0.00168 0.00064 0.15030 26 A10 -0.11076 0.09341 0.00000 0.15688 27 A11 0.03930 -0.02154 0.00000 0.19161 28 A12 0.00769 -0.02236 0.00236 0.30248 29 A13 -0.04146 0.02179 0.00057 0.34429 30 A14 0.00239 -0.01144 0.00000 0.34436 31 A15 0.01654 -0.00077 0.00000 0.34436 32 A16 -0.11076 0.09341 0.00014 0.34437 33 A17 0.00239 -0.01144 0.00000 0.34440 34 A18 -0.04146 0.02179 0.00000 0.34441 35 A19 0.00769 -0.02236 0.00000 0.34441 36 A20 0.03930 -0.02154 -0.00030 0.34447 37 A21 0.01654 -0.00077 0.00000 0.34598 38 A22 0.00018 0.02809 -0.00231 0.37952 39 A23 0.00702 -0.00168 0.00000 0.38694 40 A24 -0.00674 -0.02273 0.00343 0.39586 41 A25 0.10759 -0.11634 0.00000 0.40811 42 A26 0.00142 -0.01830 -0.00087 0.46280 43 A27 0.04303 -0.01260 0.000001000.00000 44 A28 -0.01185 0.02563 0.000001000.00000 45 A29 -0.04137 0.03232 0.000001000.00000 46 A30 -0.01879 0.01203 0.000001000.00000 47 D1 0.05834 -0.04395 0.000001000.00000 48 D2 0.05552 -0.05450 0.000001000.00000 49 D3 0.16851 -0.12655 0.000001000.00000 50 D4 0.16569 -0.13709 0.000001000.00000 51 D5 -0.00411 0.03956 0.000001000.00000 52 D6 -0.00693 0.02902 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00308 -0.00544 0.000001000.00000 55 D9 0.01194 -0.01294 0.000001000.00000 56 D10 -0.01194 0.01294 0.000001000.00000 57 D11 -0.01502 0.00750 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00308 0.00544 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01502 -0.00750 0.000001000.00000 62 D16 0.05186 -0.06201 0.000001000.00000 63 D17 0.16422 -0.14550 0.000001000.00000 64 D18 -0.00887 -0.02633 0.000001000.00000 65 D19 0.05198 -0.05556 0.000001000.00000 66 D20 0.16434 -0.13906 0.000001000.00000 67 D21 -0.00875 -0.01988 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00214 -0.01679 0.000001000.00000 70 D24 0.01303 -0.01849 0.000001000.00000 71 D25 -0.01303 0.01849 0.000001000.00000 72 D26 -0.01517 0.00170 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00214 0.01679 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01517 -0.00170 0.000001000.00000 77 D31 -0.05186 0.06201 0.000001000.00000 78 D32 -0.05198 0.05556 0.000001000.00000 79 D33 0.00887 0.02633 0.000001000.00000 80 D34 0.00875 0.01988 0.000001000.00000 81 D35 -0.16422 0.14550 0.000001000.00000 82 D36 -0.16434 0.13906 0.000001000.00000 83 D37 -0.05834 0.04395 0.000001000.00000 84 D38 0.00411 -0.03956 0.000001000.00000 85 D39 -0.16851 0.12655 0.000001000.00000 86 D40 -0.05552 0.05450 0.000001000.00000 87 D41 0.00693 -0.02902 0.000001000.00000 88 D42 -0.16569 0.13709 0.000001000.00000 RFO step: Lambda0=7.779842273D-05 Lambda=-8.49870317D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01316597 RMS(Int)= 0.00040881 Iteration 2 RMS(Cart)= 0.00029315 RMS(Int)= 0.00031855 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031855 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 0.00203 0.00000 0.00222 0.00223 2.63244 R2 4.19145 0.00035 0.00000 -0.02573 -0.02570 4.16575 R3 2.05231 0.00029 0.00000 0.00148 0.00148 2.05379 R4 2.05248 0.00021 0.00000 0.00091 0.00091 2.05339 R5 2.62497 -0.00034 0.00000 0.00693 0.00693 2.63190 R6 2.06345 -0.00075 0.00000 -0.00096 -0.00096 2.06249 R7 4.22704 0.00360 0.00000 -0.06688 -0.06691 4.16013 R8 2.05171 0.00031 0.00000 0.00155 0.00155 2.05326 R9 2.05140 0.00018 0.00000 0.00062 0.00062 2.05202 R10 2.62497 -0.00034 0.00000 0.00693 0.00693 2.63190 R11 2.05140 0.00018 0.00000 0.00062 0.00062 2.05202 R12 2.05171 0.00031 0.00000 0.00155 0.00155 2.05326 R13 2.63022 0.00203 0.00000 0.00222 0.00223 2.63244 R14 2.06345 -0.00075 0.00000 -0.00096 -0.00096 2.06249 R15 2.05248 0.00021 0.00000 0.00091 0.00091 2.05339 R16 2.05231 0.00029 0.00000 0.00148 0.00148 2.05379 A1 1.79558 0.00020 0.00000 0.00904 0.00898 1.80456 A2 2.09768 -0.00036 0.00000 -0.00627 -0.00661 2.09108 A3 2.08317 -0.00029 0.00000 -0.00557 -0.00583 2.07734 A4 1.74630 0.00102 0.00000 0.02061 0.02067 1.76698 A5 1.57571 0.00044 0.00000 0.01319 0.01324 1.58896 A6 2.00538 -0.00010 0.00000 -0.00805 -0.00845 1.99694 A7 2.13179 0.00089 0.00000 -0.00097 -0.00104 2.13075 A8 2.04565 -0.00023 0.00000 -0.00001 0.00000 2.04566 A9 2.04940 -0.00064 0.00000 -0.00158 -0.00155 2.04784 A10 1.78909 -0.00023 0.00000 0.01668 0.01662 1.80570 A11 2.10606 -0.00043 0.00000 -0.00949 -0.01056 2.09550 A12 2.08870 -0.00047 0.00000 -0.01161 -0.01250 2.07621 A13 1.73829 0.00155 0.00000 0.03334 0.03348 1.77178 A14 1.54269 0.00124 0.00000 0.02631 0.02646 1.56915 A15 2.01180 -0.00012 0.00000 -0.01055 -0.01184 1.99996 A16 1.78909 -0.00023 0.00000 0.01668 0.01662 1.80570 A17 1.54269 0.00124 0.00000 0.02631 0.02646 1.56915 A18 1.73829 0.00155 0.00000 0.03334 0.03348 1.77178 A19 2.08870 -0.00047 0.00000 -0.01161 -0.01250 2.07621 A20 2.10606 -0.00043 0.00000 -0.00949 -0.01056 2.09550 A21 2.01180 -0.00012 0.00000 -0.01055 -0.01184 1.99996 A22 2.13179 0.00089 0.00000 -0.00097 -0.00104 2.13075 A23 2.04940 -0.00064 0.00000 -0.00158 -0.00155 2.04784 A24 2.04565 -0.00023 0.00000 -0.00001 0.00000 2.04566 A25 1.79558 0.00020 0.00000 0.00904 0.00898 1.80456 A26 1.57571 0.00044 0.00000 0.01319 0.01324 1.58896 A27 1.74630 0.00102 0.00000 0.02061 0.02067 1.76698 A28 2.08317 -0.00029 0.00000 -0.00557 -0.00583 2.07734 A29 2.09768 -0.00036 0.00000 -0.00627 -0.00661 2.09108 A30 2.00538 -0.00010 0.00000 -0.00805 -0.00845 1.99694 D1 1.15269 -0.00033 0.00000 -0.02820 -0.02822 1.12447 D2 -1.62522 -0.00024 0.00000 -0.01995 -0.01994 -1.64516 D3 3.07065 0.00091 0.00000 0.00091 0.00078 3.07143 D4 0.29274 0.00100 0.00000 0.00916 0.00906 0.30180 D5 -0.55291 -0.00089 0.00000 -0.04756 -0.04748 -0.60039 D6 2.95236 -0.00080 0.00000 -0.03931 -0.03920 2.91316 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09906 0.00016 0.00000 0.00098 0.00104 -2.09801 D9 2.17052 0.00008 0.00000 0.00472 0.00476 2.17528 D10 -2.17052 -0.00008 0.00000 -0.00472 -0.00476 -2.17528 D11 2.01361 0.00007 0.00000 -0.00374 -0.00371 2.00989 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09906 -0.00016 0.00000 -0.00098 -0.00104 2.09801 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01361 -0.00007 0.00000 0.00374 0.00371 -2.00989 D16 -1.14941 0.00055 0.00000 0.02431 0.02437 -1.12504 D17 -3.05660 -0.00102 0.00000 -0.02473 -0.02440 -3.08100 D18 0.51478 0.00175 0.00000 0.06214 0.06185 0.57663 D19 1.62776 0.00054 0.00000 0.01635 0.01638 1.64415 D20 -0.27942 -0.00103 0.00000 -0.03269 -0.03238 -0.31181 D21 -2.99123 0.00174 0.00000 0.05418 0.05386 -2.93737 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09562 -0.00021 0.00000 -0.00403 -0.00417 2.09145 D24 -2.17413 -0.00004 0.00000 -0.00854 -0.00860 -2.18272 D25 2.17413 0.00004 0.00000 0.00854 0.00860 2.18272 D26 -2.01344 -0.00017 0.00000 0.00450 0.00442 -2.00901 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09562 0.00021 0.00000 0.00403 0.00417 -2.09145 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01344 0.00017 0.00000 -0.00450 -0.00442 2.00901 D31 1.14941 -0.00055 0.00000 -0.02431 -0.02437 1.12504 D32 -1.62776 -0.00054 0.00000 -0.01635 -0.01638 -1.64415 D33 -0.51478 -0.00175 0.00000 -0.06214 -0.06185 -0.57663 D34 2.99123 -0.00174 0.00000 -0.05418 -0.05386 2.93737 D35 3.05660 0.00102 0.00000 0.02473 0.02440 3.08100 D36 0.27942 0.00103 0.00000 0.03269 0.03238 0.31181 D37 -1.15269 0.00033 0.00000 0.02820 0.02822 -1.12447 D38 0.55291 0.00089 0.00000 0.04756 0.04748 0.60039 D39 -3.07065 -0.00091 0.00000 -0.00091 -0.00078 -3.07143 D40 1.62522 0.00024 0.00000 0.01995 0.01994 1.64516 D41 -2.95236 0.00080 0.00000 0.03931 0.03920 -2.91316 D42 -0.29274 -0.00100 0.00000 -0.00916 -0.00906 -0.30180 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.049836 0.001800 NO RMS Displacement 0.013205 0.001200 NO Predicted change in Energy=-3.958095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673405 2.732917 -0.037427 2 6 0 -1.420909 1.560252 0.043937 3 6 0 -0.889649 0.378245 0.554185 4 6 0 0.701274 -0.129633 -0.880177 5 6 0 0.638541 0.902804 -1.812845 6 6 0 0.919667 2.224353 -1.473726 7 1 0 -1.103232 3.616493 -0.501884 8 1 0 -2.292214 1.477629 -0.608140 9 1 0 0.035698 0.734478 -2.706965 10 1 0 1.683758 2.426133 -0.727964 11 1 0 0.796033 3.010182 -2.214244 12 1 0 0.062168 2.943801 0.734047 13 1 0 -1.483543 -0.531612 0.550538 14 1 0 -0.152450 0.433453 1.349567 15 1 0 1.435897 -0.073603 -0.082473 16 1 0 0.420887 -1.139572 -1.166478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393028 0.000000 3 C 2.437467 1.392742 0.000000 4 C 3.285447 2.865896 2.201448 0.000000 5 C 2.867512 2.849774 2.865896 1.392742 0.000000 6 C 2.204420 2.867512 3.285447 2.437467 1.393028 7 H 1.086821 2.151038 3.412792 4.175262 3.480877 8 H 2.126501 1.091423 2.127635 3.408558 3.220414 9 H 3.409255 3.220414 3.408558 2.127635 1.091423 10 H 2.475312 3.314293 3.529897 2.742332 2.142424 11 H 2.640957 3.480877 4.175262 3.412792 2.151038 12 H 1.086605 2.142424 2.742332 3.529897 3.314293 13 H 3.414554 2.153245 1.086537 2.642340 3.485164 14 H 2.735449 2.140873 1.085883 2.453093 3.293449 15 H 3.511088 3.293449 2.453093 1.085883 2.140873 16 H 4.179522 3.485164 2.642340 1.086537 2.153245 6 7 8 9 10 6 C 0.000000 7 H 2.640957 0.000000 8 H 3.409255 2.449430 0.000000 9 H 2.126501 3.803361 3.221260 0.000000 10 H 1.086605 3.038977 4.089300 3.081273 0.000000 11 H 1.086821 2.628117 3.803361 2.449430 1.827073 12 H 2.475312 1.827073 3.081273 4.089300 2.243882 13 H 4.179522 4.296395 2.456325 3.810827 4.518254 14 H 3.511088 3.803104 3.082452 4.072034 3.414464 15 H 2.735449 4.498877 4.072034 3.082452 2.593603 16 H 3.414554 5.038332 3.810827 2.456325 3.808070 11 12 13 14 15 11 H 0.000000 12 H 3.038977 0.000000 13 H 5.038332 3.808070 0.000000 14 H 4.498877 2.593603 1.828006 0.000000 15 H 3.803104 3.414464 3.022186 2.197883 0.000000 16 H 4.296395 4.518254 2.635264 3.022186 1.828006 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692471 1.018396 1.102210 2 6 0 -0.372482 0.180374 1.424887 3 6 0 -0.372482 -1.174118 1.100724 4 6 0 -0.372482 -1.174118 -1.100724 5 6 0 -0.372482 0.180374 -1.424887 6 6 0 0.692471 1.018396 -1.102210 7 1 0 0.626185 2.082306 1.314059 8 1 0 -1.339446 0.651206 1.610630 9 1 0 -1.339446 0.651206 -1.610630 10 1 0 1.702652 0.618576 -1.121941 11 1 0 0.626185 2.082306 -1.314059 12 1 0 1.702652 0.618576 1.121941 13 1 0 -1.243956 -1.785712 1.317632 14 1 0 0.569515 -1.714286 1.098941 15 1 0 0.569515 -1.714286 -1.098941 16 1 0 -1.243956 -1.785712 -1.317632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464388 3.5810818 2.2886482 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3762914211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002972 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543008529 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0102 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 0.000201097 0.000369064 -0.000873520 2 6 -0.000752940 -0.000012445 0.000955009 3 6 -0.000033061 0.000034662 -0.000814458 4 6 -0.000753962 0.000264798 -0.000164501 5 6 0.000928712 -0.000549287 -0.000561154 6 6 -0.000708499 0.000659439 -0.000053437 7 1 -0.000436503 0.000135028 0.000472994 8 1 0.000357579 -0.000230647 0.000018691 9 1 -0.000075221 -0.000092483 0.000408900 10 1 -0.000160545 0.000018388 0.000452348 11 1 0.000509880 -0.000167090 -0.000380256 12 1 0.000439262 -0.000173091 -0.000088432 13 1 -0.000488988 0.000090564 0.000291175 14 1 -0.000328905 0.000119655 0.000978413 15 1 0.000975927 -0.000296893 -0.000198012 16 1 0.000326167 -0.000169661 -0.000443761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978413 RMS 0.000471741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248432 RMS 0.000302580 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09688 0.00575 0.01093 0.01401 0.01982 Eigenvalues --- 0.02523 0.04015 0.04849 0.05183 0.05721 Eigenvalues --- 0.06260 0.06340 0.06408 0.06509 0.06561 Eigenvalues --- 0.07814 0.07952 0.08193 0.08317 0.08748 Eigenvalues --- 0.09257 0.09887 0.14938 0.14989 0.14995 Eigenvalues --- 0.15889 0.19265 0.30140 0.34425 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.37895 0.38682 0.39547 Eigenvalues --- 0.40819 0.462401000.000001000.000001000.00000 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: R2 R7 D17 D35 D42 1 0.60840 -0.57421 -0.14238 0.14238 0.13632 D4 D36 D20 R13 R1 1 -0.13632 0.13458 -0.13458 -0.12485 -0.12485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.12485 -0.00089 -0.09688 2 R2 -0.58429 0.60840 0.00000 0.00575 3 R3 0.00409 0.00141 -0.00067 0.01093 4 R4 0.00300 0.00127 0.00000 0.01401 5 R5 -0.05310 0.12094 0.00000 0.01982 6 R6 0.00000 -0.01724 0.00046 0.02523 7 R7 0.58322 -0.57421 0.00000 0.04015 8 R8 -0.00412 0.00214 0.00093 0.04849 9 R9 -0.00303 0.00049 0.00000 0.05183 10 R10 -0.05310 0.12094 0.00102 0.05721 11 R11 -0.00303 0.00049 0.00024 0.06260 12 R12 -0.00412 0.00214 0.00000 0.06340 13 R13 0.05300 -0.12485 0.00000 0.06408 14 R14 0.00000 -0.01724 -0.00037 0.06509 15 R15 0.00300 0.00127 0.00000 0.06561 16 R16 0.00409 0.00141 0.00000 0.07814 17 A1 0.10965 -0.11918 -0.00032 0.07952 18 A2 -0.04472 0.03655 -0.00024 0.08193 19 A3 -0.01404 0.02884 0.00000 0.08317 20 A4 0.04346 -0.01657 0.00000 0.08748 21 A5 -0.00054 -0.02012 0.00002 0.09257 22 A6 -0.02066 0.01589 -0.00025 0.09887 23 A7 -0.00016 0.02834 0.00082 0.14938 24 A8 -0.00652 -0.02257 0.00000 0.14989 25 A9 0.00653 -0.00153 0.00045 0.14995 26 A10 -0.10874 0.08948 0.00000 0.15889 27 A11 0.04488 -0.02378 0.00000 0.19265 28 A12 0.01247 -0.02367 0.00092 0.30140 29 A13 -0.04295 0.01752 0.00070 0.34425 30 A14 -0.00062 -0.01296 0.00000 0.34436 31 A15 0.01985 -0.00124 0.00000 0.34436 32 A16 -0.10874 0.08948 0.00021 0.34437 33 A17 -0.00062 -0.01296 0.00024 0.34440 34 A18 -0.04295 0.01752 0.00000 0.34441 35 A19 0.01247 -0.02367 0.00000 0.34441 36 A20 0.04488 -0.02378 0.00021 0.34447 37 A21 0.01985 -0.00124 0.00000 0.34598 38 A22 -0.00016 0.02834 -0.00092 0.37895 39 A23 0.00653 -0.00153 0.00000 0.38682 40 A24 -0.00652 -0.02257 0.00091 0.39547 41 A25 0.10965 -0.11918 0.00000 0.40819 42 A26 -0.00054 -0.02012 -0.00051 0.46240 43 A27 0.04346 -0.01657 0.000001000.00000 44 A28 -0.01404 0.02884 0.000001000.00000 45 A29 -0.04472 0.03655 0.000001000.00000 46 A30 -0.02066 0.01589 0.000001000.00000 47 D1 0.05363 -0.03662 0.000001000.00000 48 D2 0.05275 -0.04863 0.000001000.00000 49 D3 0.16421 -0.12432 0.000001000.00000 50 D4 0.16333 -0.13632 0.000001000.00000 51 D5 -0.00676 0.04920 0.000001000.00000 52 D6 -0.00764 0.03719 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00275 -0.00522 0.000001000.00000 55 D9 0.01364 -0.01506 0.000001000.00000 56 D10 -0.01364 0.01506 0.000001000.00000 57 D11 -0.01639 0.00984 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00275 0.00522 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01639 -0.00984 0.000001000.00000 62 D16 0.05540 -0.06753 0.000001000.00000 63 D17 0.16570 -0.14238 0.000001000.00000 64 D18 -0.00553 -0.03757 0.000001000.00000 65 D19 0.05365 -0.05973 0.000001000.00000 66 D20 0.16395 -0.13458 0.000001000.00000 67 D21 -0.00728 -0.02977 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00195 -0.01600 0.000001000.00000 70 D24 0.01423 -0.01854 0.000001000.00000 71 D25 -0.01423 0.01854 0.000001000.00000 72 D26 -0.01618 0.00253 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00195 0.01600 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01618 -0.00253 0.000001000.00000 77 D31 -0.05540 0.06753 0.000001000.00000 78 D32 -0.05365 0.05973 0.000001000.00000 79 D33 0.00553 0.03757 0.000001000.00000 80 D34 0.00728 0.02977 0.000001000.00000 81 D35 -0.16570 0.14238 0.000001000.00000 82 D36 -0.16395 0.13458 0.000001000.00000 83 D37 -0.05363 0.03662 0.000001000.00000 84 D38 0.00676 -0.04920 0.000001000.00000 85 D39 -0.16421 0.12432 0.000001000.00000 86 D40 -0.05275 0.04863 0.000001000.00000 87 D41 0.00764 -0.03719 0.000001000.00000 88 D42 -0.16333 0.13632 0.000001000.00000 RFO step: Lambda0=8.101558069D-06 Lambda=-1.06053611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482750 RMS(Int)= 0.00005852 Iteration 2 RMS(Cart)= 0.00004192 RMS(Int)= 0.00004417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004417 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00046 0.00000 0.00026 0.00026 2.63271 R2 4.16575 0.00019 0.00000 -0.00500 -0.00499 4.16076 R3 2.05379 0.00008 0.00000 0.00049 0.00049 2.05428 R4 2.05339 0.00020 0.00000 0.00086 0.00086 2.05424 R5 2.63190 -0.00008 0.00000 0.00257 0.00256 2.63447 R6 2.06249 -0.00028 0.00000 -0.00069 -0.00069 2.06180 R7 4.16013 0.00125 0.00000 -0.02277 -0.02278 4.13735 R8 2.05326 0.00019 0.00000 0.00091 0.00091 2.05417 R9 2.05202 0.00050 0.00000 0.00190 0.00190 2.05392 R10 2.63190 -0.00008 0.00000 0.00257 0.00256 2.63447 R11 2.05202 0.00050 0.00000 0.00190 0.00190 2.05392 R12 2.05326 0.00019 0.00000 0.00091 0.00091 2.05417 R13 2.63244 0.00046 0.00000 0.00026 0.00026 2.63271 R14 2.06249 -0.00028 0.00000 -0.00069 -0.00069 2.06180 R15 2.05339 0.00020 0.00000 0.00086 0.00086 2.05424 R16 2.05379 0.00008 0.00000 0.00049 0.00049 2.05428 A1 1.80456 0.00009 0.00000 0.00324 0.00323 1.80779 A2 2.09108 -0.00019 0.00000 -0.00158 -0.00162 2.08946 A3 2.07734 0.00003 0.00000 -0.00155 -0.00155 2.07579 A4 1.76698 0.00042 0.00000 0.00840 0.00840 1.77538 A5 1.58896 -0.00033 0.00000 -0.00369 -0.00368 1.58528 A6 1.99694 0.00006 0.00000 -0.00109 -0.00109 1.99585 A7 2.13075 0.00036 0.00000 0.00029 0.00027 2.13102 A8 2.04566 -0.00011 0.00000 -0.00093 -0.00094 2.04471 A9 2.04784 -0.00028 0.00000 -0.00268 -0.00269 2.04515 A10 1.80570 -0.00006 0.00000 0.00651 0.00649 1.81220 A11 2.09550 -0.00026 0.00000 -0.00636 -0.00648 2.08902 A12 2.07621 -0.00009 0.00000 -0.00344 -0.00358 2.07262 A13 1.77178 0.00049 0.00000 0.01021 0.01026 1.78203 A14 1.56915 0.00042 0.00000 0.01238 0.01239 1.58154 A15 1.99996 -0.00004 0.00000 -0.00444 -0.00463 1.99533 A16 1.80570 -0.00006 0.00000 0.00651 0.00649 1.81220 A17 1.56915 0.00042 0.00000 0.01238 0.01239 1.58154 A18 1.77178 0.00049 0.00000 0.01021 0.01026 1.78203 A19 2.07621 -0.00009 0.00000 -0.00344 -0.00358 2.07262 A20 2.09550 -0.00026 0.00000 -0.00636 -0.00648 2.08902 A21 1.99996 -0.00004 0.00000 -0.00444 -0.00463 1.99533 A22 2.13075 0.00036 0.00000 0.00029 0.00027 2.13102 A23 2.04784 -0.00028 0.00000 -0.00268 -0.00269 2.04515 A24 2.04566 -0.00011 0.00000 -0.00093 -0.00094 2.04471 A25 1.80456 0.00009 0.00000 0.00324 0.00323 1.80779 A26 1.58896 -0.00033 0.00000 -0.00369 -0.00368 1.58528 A27 1.76698 0.00042 0.00000 0.00840 0.00840 1.77538 A28 2.07734 0.00003 0.00000 -0.00155 -0.00155 2.07579 A29 2.09108 -0.00019 0.00000 -0.00158 -0.00162 2.08946 A30 1.99694 0.00006 0.00000 -0.00109 -0.00109 1.99585 D1 1.12447 -0.00019 0.00000 -0.01130 -0.01130 1.11317 D2 -1.64516 -0.00001 0.00000 -0.00064 -0.00063 -1.64579 D3 3.07143 0.00031 0.00000 0.00074 0.00073 3.07216 D4 0.30180 0.00049 0.00000 0.01140 0.01139 0.31319 D5 -0.60039 0.00014 0.00000 -0.00834 -0.00834 -0.60874 D6 2.91316 0.00032 0.00000 0.00231 0.00232 2.91548 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09801 0.00005 0.00000 0.00215 0.00216 -2.09585 D9 2.17528 0.00001 0.00000 0.00315 0.00318 2.17846 D10 -2.17528 -0.00001 0.00000 -0.00315 -0.00318 -2.17846 D11 2.00989 0.00004 0.00000 -0.00100 -0.00102 2.00887 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09801 -0.00005 0.00000 -0.00215 -0.00216 2.09585 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00989 -0.00004 0.00000 0.00100 0.00102 -2.00887 D16 -1.12504 0.00027 0.00000 0.00967 0.00968 -1.11536 D17 -3.08100 -0.00017 0.00000 -0.00472 -0.00467 -3.08566 D18 0.57663 0.00070 0.00000 0.02709 0.02705 0.60368 D19 1.64415 0.00013 0.00000 -0.00064 -0.00063 1.64351 D20 -0.31181 -0.00031 0.00000 -0.01503 -0.01498 -0.32678 D21 -2.93737 0.00056 0.00000 0.01678 0.01674 -2.92063 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09145 0.00001 0.00000 0.00072 0.00071 2.09216 D24 -2.18272 0.00011 0.00000 -0.00011 -0.00010 -2.18282 D25 2.18272 -0.00011 0.00000 0.00011 0.00010 2.18282 D26 -2.00901 -0.00010 0.00000 0.00082 0.00081 -2.00820 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09145 -0.00001 0.00000 -0.00072 -0.00071 -2.09216 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00901 0.00010 0.00000 -0.00082 -0.00081 2.00820 D31 1.12504 -0.00027 0.00000 -0.00967 -0.00968 1.11536 D32 -1.64415 -0.00013 0.00000 0.00064 0.00063 -1.64351 D33 -0.57663 -0.00070 0.00000 -0.02709 -0.02705 -0.60368 D34 2.93737 -0.00056 0.00000 -0.01678 -0.01674 2.92063 D35 3.08100 0.00017 0.00000 0.00472 0.00467 3.08566 D36 0.31181 0.00031 0.00000 0.01503 0.01498 0.32678 D37 -1.12447 0.00019 0.00000 0.01130 0.01130 -1.11317 D38 0.60039 -0.00014 0.00000 0.00834 0.00834 0.60874 D39 -3.07143 -0.00031 0.00000 -0.00074 -0.00073 -3.07216 D40 1.64516 0.00001 0.00000 0.00064 0.00063 1.64579 D41 -2.91316 -0.00032 0.00000 -0.00231 -0.00232 -2.91548 D42 -0.30180 -0.00049 0.00000 -0.01140 -0.01139 -0.31319 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.011336 0.001800 NO RMS Displacement 0.004831 0.001200 NO Predicted change in Energy=-4.909284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673448 2.733475 -0.039701 2 6 0 -1.421470 1.561404 0.047644 3 6 0 -0.885740 0.376404 0.549921 4 6 0 0.696470 -0.128693 -0.876586 5 6 0 0.642442 0.902531 -1.813160 6 6 0 0.917713 2.225521 -1.474278 7 1 0 -1.109231 3.618035 -0.497294 8 1 0 -2.293784 1.477821 -0.602348 9 1 0 0.041286 0.732385 -2.707626 10 1 0 1.679312 2.429156 -0.725814 11 1 0 0.801136 3.008179 -2.219663 12 1 0 0.065398 2.944374 0.729276 13 1 0 -1.488079 -0.528469 0.552038 14 1 0 -0.158060 0.431705 1.355368 15 1 0 1.441028 -0.078780 -0.086355 16 1 0 0.423549 -1.138728 -1.171469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393167 0.000000 3 C 2.438956 1.394099 0.000000 4 C 3.281624 2.862918 2.189391 0.000000 5 C 2.868636 2.855947 2.862918 1.394099 0.000000 6 C 2.201777 2.868636 3.281624 2.438956 1.393167 7 H 1.087080 2.150391 3.413909 4.176408 3.489099 8 H 2.125729 1.091058 2.126836 3.405541 3.227761 9 H 3.410723 3.227761 3.405541 2.126836 1.091058 10 H 2.469583 3.311507 3.524313 2.744321 2.141962 11 H 2.646147 3.489099 4.176408 3.413909 2.150391 12 H 1.087060 2.141962 2.744321 3.524313 3.311507 13 H 3.413804 2.150911 1.087020 2.640652 3.490135 14 H 2.740436 2.140692 1.086886 2.454769 3.301825 15 H 3.518801 3.301825 2.454769 1.086886 2.140692 16 H 4.180700 3.490135 2.640652 1.087020 2.150911 6 7 8 9 10 6 C 0.000000 7 H 2.646147 0.000000 8 H 3.410723 2.448411 0.000000 9 H 2.125729 3.812641 3.231164 0.000000 10 H 1.087060 3.040004 4.087269 3.080542 0.000000 11 H 1.087080 2.643479 3.812641 2.448411 1.827032 12 H 2.469583 1.827032 3.080542 4.087269 2.233261 13 H 4.180700 4.293963 2.450911 3.814987 4.518055 14 H 3.518801 3.806544 3.080313 4.078979 3.420098 15 H 2.740436 4.509892 4.078979 3.080313 2.599121 16 H 3.413804 5.042887 3.814987 2.450911 3.808588 11 12 13 14 15 11 H 0.000000 12 H 3.040004 0.000000 13 H 5.042887 3.808588 0.000000 14 H 4.509892 2.599121 1.826534 0.000000 15 H 3.806544 3.420098 3.031408 2.212746 0.000000 16 H 4.293963 4.518055 2.645225 3.031408 1.826534 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370483 1.175162 1.100889 2 6 0 -0.370483 -0.179066 1.427973 3 6 0 0.688994 -1.021648 1.094696 4 6 0 0.688994 -1.021648 -1.094696 5 6 0 -0.370483 -0.179066 -1.427973 6 6 0 -0.370483 1.175162 -1.100889 7 1 0 -1.244347 1.782887 1.321739 8 1 0 -1.338565 -0.646001 1.615582 9 1 0 -1.338565 -0.646001 -1.615582 10 1 0 0.570046 1.720006 -1.116631 11 1 0 -1.244347 1.782887 -1.321739 12 1 0 0.570046 1.720006 1.116631 13 1 0 0.625437 -2.082605 1.322612 14 1 0 1.699264 -0.620974 1.106373 15 1 0 1.699264 -0.620974 -1.106373 16 1 0 0.625437 -2.082605 -1.322612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461370 3.5850148 2.2883649 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3737618605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900166 0.000000 0.000000 -0.435547 Ang= -51.64 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543068901 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0102 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 -0.000567592 0.000108660 0.000345700 2 6 0.000033055 0.000580829 -0.000201874 3 6 0.000290217 -0.000334816 0.000198229 4 6 0.000062117 -0.000261998 0.000403882 5 6 0.000002094 0.000590713 -0.000173960 6 6 0.000387047 -0.000196094 -0.000514993 7 1 -0.000145414 0.000006704 0.000206244 8 1 0.000046823 -0.000059250 -0.000125970 9 1 -0.000140468 0.000000540 0.000042890 10 1 -0.000336254 0.000009195 0.000222112 11 1 0.000202931 -0.000104500 -0.000107821 12 1 0.000227199 -0.000170679 -0.000285893 13 1 -0.000061763 -0.000010004 -0.000026792 14 1 -0.000134252 -0.000021930 0.000171407 15 1 0.000160080 -0.000115891 -0.000093961 16 1 -0.000025818 -0.000021479 -0.000059200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590713 RMS 0.000238800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480523 RMS 0.000130158 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09848 0.00575 0.01391 0.01406 0.01989 Eigenvalues --- 0.02481 0.04029 0.04557 0.05197 0.05707 Eigenvalues --- 0.06218 0.06325 0.06444 0.06513 0.06611 Eigenvalues --- 0.07792 0.07899 0.08179 0.08323 0.08759 Eigenvalues --- 0.09313 0.09941 0.14911 0.14943 0.14971 Eigenvalues --- 0.15963 0.19315 0.30064 0.34422 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34447 0.34598 0.37837 0.38686 0.39587 Eigenvalues --- 0.40828 0.462281000.000001000.000001000.00000 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: R2 R7 D35 D17 D36 1 0.60205 -0.58575 0.14254 -0.14254 0.14037 D20 D42 D4 R13 R1 1 -0.14037 0.12683 -0.12683 -0.12528 -0.12528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05285 -0.12528 0.00038 -0.09848 2 R2 -0.58548 0.60205 0.00000 0.00575 3 R3 0.00407 0.00146 0.00000 0.01391 4 R4 0.00298 0.00101 -0.00012 0.01406 5 R5 -0.05311 0.12393 0.00000 0.01989 6 R6 0.00000 -0.01685 0.00014 0.02481 7 R7 0.58261 -0.58575 0.00000 0.04029 8 R8 -0.00414 0.00266 0.00065 0.04557 9 R9 -0.00305 0.00118 0.00000 0.05197 10 R10 -0.05311 0.12393 0.00003 0.05707 11 R11 -0.00305 0.00118 0.00010 0.06218 12 R12 -0.00414 0.00266 0.00000 0.06325 13 R13 0.05285 -0.12528 0.00000 0.06444 14 R14 0.00000 -0.01685 -0.00012 0.06513 15 R15 0.00298 0.00101 0.00000 0.06611 16 R16 0.00407 0.00146 0.00000 0.07792 17 A1 0.11037 -0.11670 -0.00003 0.07899 18 A2 -0.04585 0.03581 -0.00008 0.08179 19 A3 -0.01409 0.02823 0.00000 0.08323 20 A4 0.04357 -0.00968 0.00000 0.08759 21 A5 -0.00121 -0.02353 -0.00013 0.09313 22 A6 -0.02093 0.01543 -0.00032 0.09941 23 A7 -0.00023 0.02876 0.00020 0.14911 24 A8 -0.00637 -0.02331 0.00000 0.14943 25 A9 0.00623 -0.00287 0.00008 0.14971 26 A10 -0.10808 0.09234 0.00000 0.15963 27 A11 0.04668 -0.02878 0.00000 0.19315 28 A12 0.01441 -0.02646 0.00046 0.30064 29 A13 -0.04367 0.02321 0.00007 0.34422 30 A14 -0.00137 -0.00404 0.00000 0.34436 31 A15 0.02116 -0.00539 0.00000 0.34436 32 A16 -0.10808 0.09234 0.00000 0.34437 33 A17 -0.00137 -0.00404 0.00000 0.34441 34 A18 -0.04367 0.02321 0.00000 0.34441 35 A19 0.01441 -0.02646 -0.00006 0.34443 36 A20 0.04668 -0.02878 -0.00013 0.34447 37 A21 0.02116 -0.00539 0.00000 0.34598 38 A22 -0.00023 0.02876 -0.00052 0.37837 39 A23 0.00623 -0.00287 0.00000 0.38686 40 A24 -0.00637 -0.02331 -0.00042 0.39587 41 A25 0.11037 -0.11670 0.00000 0.40828 42 A26 -0.00121 -0.02353 0.00007 0.46228 43 A27 0.04357 -0.00968 0.000001000.00000 44 A28 -0.01409 0.02823 0.000001000.00000 45 A29 -0.04585 0.03581 0.000001000.00000 46 A30 -0.02093 0.01543 0.000001000.00000 47 D1 0.05190 -0.04252 0.000001000.00000 48 D2 0.05170 -0.04891 0.000001000.00000 49 D3 0.16279 -0.12044 0.000001000.00000 50 D4 0.16259 -0.12683 0.000001000.00000 51 D5 -0.00781 0.04573 0.000001000.00000 52 D6 -0.00801 0.03934 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00228 -0.00433 0.000001000.00000 55 D9 0.01458 -0.01354 0.000001000.00000 56 D10 -0.01458 0.01354 0.000001000.00000 57 D11 -0.01686 0.00921 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00228 0.00433 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01686 -0.00921 0.000001000.00000 62 D16 0.05657 -0.06121 0.000001000.00000 63 D17 0.16594 -0.14254 0.000001000.00000 64 D18 -0.00422 -0.02015 0.000001000.00000 65 D19 0.05417 -0.05904 0.000001000.00000 66 D20 0.16354 -0.14037 0.000001000.00000 67 D21 -0.00662 -0.01797 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00202 -0.01453 0.000001000.00000 70 D24 0.01453 -0.01845 0.000001000.00000 71 D25 -0.01453 0.01845 0.000001000.00000 72 D26 -0.01654 0.00392 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00202 0.01453 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01654 -0.00392 0.000001000.00000 77 D31 -0.05657 0.06121 0.000001000.00000 78 D32 -0.05417 0.05904 0.000001000.00000 79 D33 0.00422 0.02015 0.000001000.00000 80 D34 0.00662 0.01797 0.000001000.00000 81 D35 -0.16594 0.14254 0.000001000.00000 82 D36 -0.16354 0.14037 0.000001000.00000 83 D37 -0.05190 0.04252 0.000001000.00000 84 D38 0.00781 -0.04573 0.000001000.00000 85 D39 -0.16279 0.12044 0.000001000.00000 86 D40 -0.05170 0.04891 0.000001000.00000 87 D41 0.00801 -0.03934 0.000001000.00000 88 D42 -0.16259 0.12683 0.000001000.00000 RFO step: Lambda0=1.484622108D-06 Lambda=-1.51059977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203975 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 -0.00023 0.00000 -0.00003 -0.00003 2.63267 R2 4.16076 0.00040 0.00000 -0.00115 -0.00115 4.15961 R3 2.05428 -0.00002 0.00000 -0.00008 -0.00008 2.05420 R4 2.05424 -0.00008 0.00000 -0.00026 -0.00026 2.05398 R5 2.63447 0.00048 0.00000 0.00081 0.00081 2.63527 R6 2.06180 0.00004 0.00000 0.00036 0.00036 2.06216 R7 4.13735 0.00003 0.00000 0.00105 0.00105 4.13840 R8 2.05417 0.00004 0.00000 0.00014 0.00014 2.05431 R9 2.05392 0.00004 0.00000 0.00017 0.00017 2.05409 R10 2.63447 0.00048 0.00000 0.00081 0.00081 2.63527 R11 2.05392 0.00004 0.00000 0.00017 0.00017 2.05409 R12 2.05417 0.00004 0.00000 0.00014 0.00014 2.05431 R13 2.63271 -0.00023 0.00000 -0.00003 -0.00003 2.63267 R14 2.06180 0.00004 0.00000 0.00036 0.00036 2.06216 R15 2.05424 -0.00008 0.00000 -0.00026 -0.00026 2.05398 R16 2.05428 -0.00002 0.00000 -0.00008 -0.00008 2.05420 A1 1.80779 -0.00005 0.00000 0.00028 0.00028 1.80806 A2 2.08946 -0.00006 0.00000 -0.00004 -0.00004 2.08942 A3 2.07579 0.00007 0.00000 -0.00030 -0.00031 2.07548 A4 1.77538 0.00018 0.00000 0.00297 0.00297 1.77835 A5 1.58528 -0.00021 0.00000 -0.00290 -0.00290 1.58237 A6 1.99585 0.00004 0.00000 0.00008 0.00008 1.99593 A7 2.13102 0.00017 0.00000 0.00045 0.00045 2.13147 A8 2.04471 -0.00011 0.00000 -0.00030 -0.00030 2.04441 A9 2.04515 -0.00005 0.00000 -0.00063 -0.00063 2.04452 A10 1.81220 -0.00004 0.00000 -0.00023 -0.00023 1.81197 A11 2.08902 -0.00005 0.00000 -0.00141 -0.00141 2.08762 A12 2.07262 0.00001 0.00000 0.00063 0.00063 2.07325 A13 1.78203 0.00003 0.00000 -0.00042 -0.00043 1.78161 A14 1.58154 0.00013 0.00000 0.00410 0.00410 1.58564 A15 1.99533 -0.00002 0.00000 -0.00087 -0.00087 1.99446 A16 1.81220 -0.00004 0.00000 -0.00023 -0.00023 1.81197 A17 1.58154 0.00013 0.00000 0.00410 0.00410 1.58564 A18 1.78203 0.00003 0.00000 -0.00042 -0.00043 1.78161 A19 2.07262 0.00001 0.00000 0.00063 0.00063 2.07325 A20 2.08902 -0.00005 0.00000 -0.00141 -0.00141 2.08762 A21 1.99533 -0.00002 0.00000 -0.00087 -0.00087 1.99446 A22 2.13102 0.00017 0.00000 0.00045 0.00045 2.13147 A23 2.04515 -0.00005 0.00000 -0.00063 -0.00063 2.04452 A24 2.04471 -0.00011 0.00000 -0.00030 -0.00030 2.04441 A25 1.80779 -0.00005 0.00000 0.00028 0.00028 1.80806 A26 1.58528 -0.00021 0.00000 -0.00290 -0.00290 1.58237 A27 1.77538 0.00018 0.00000 0.00297 0.00297 1.77835 A28 2.07579 0.00007 0.00000 -0.00030 -0.00031 2.07548 A29 2.08946 -0.00006 0.00000 -0.00004 -0.00004 2.08942 A30 1.99585 0.00004 0.00000 0.00008 0.00008 1.99593 D1 1.11317 0.00000 0.00000 -0.00018 -0.00018 1.11299 D2 -1.64579 -0.00001 0.00000 0.00136 0.00136 -1.64443 D3 3.07216 0.00016 0.00000 0.00371 0.00371 3.07587 D4 0.31319 0.00014 0.00000 0.00526 0.00526 0.31845 D5 -0.60874 0.00026 0.00000 0.00320 0.00320 -0.60553 D6 2.91548 0.00025 0.00000 0.00475 0.00475 2.92023 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09585 0.00000 0.00000 0.00111 0.00111 -2.09475 D9 2.17846 -0.00001 0.00000 0.00138 0.00138 2.17984 D10 -2.17846 0.00001 0.00000 -0.00138 -0.00138 -2.17984 D11 2.00887 0.00001 0.00000 -0.00027 -0.00027 2.00860 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09585 0.00000 0.00000 -0.00111 -0.00111 2.09475 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00887 -0.00001 0.00000 0.00027 0.00027 -2.00860 D16 -1.11536 -0.00001 0.00000 0.00044 0.00044 -1.11493 D17 -3.08566 0.00001 0.00000 0.00185 0.00185 -3.08381 D18 0.60368 0.00013 0.00000 0.00538 0.00538 0.60906 D19 1.64351 0.00000 0.00000 -0.00104 -0.00104 1.64247 D20 -0.32678 0.00001 0.00000 0.00037 0.00037 -0.32641 D21 -2.92063 0.00013 0.00000 0.00390 0.00390 -2.91672 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09216 0.00004 0.00000 0.00181 0.00182 2.09398 D24 -2.18282 0.00005 0.00000 0.00186 0.00186 -2.18096 D25 2.18282 -0.00005 0.00000 -0.00186 -0.00186 2.18096 D26 -2.00820 -0.00001 0.00000 -0.00005 -0.00005 -2.00825 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09216 -0.00004 0.00000 -0.00181 -0.00182 -2.09398 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00820 0.00001 0.00000 0.00005 0.00005 2.00825 D31 1.11536 0.00001 0.00000 -0.00044 -0.00044 1.11493 D32 -1.64351 0.00000 0.00000 0.00104 0.00104 -1.64247 D33 -0.60368 -0.00013 0.00000 -0.00538 -0.00538 -0.60906 D34 2.92063 -0.00013 0.00000 -0.00390 -0.00390 2.91672 D35 3.08566 -0.00001 0.00000 -0.00185 -0.00185 3.08381 D36 0.32678 -0.00001 0.00000 -0.00037 -0.00037 0.32641 D37 -1.11317 0.00000 0.00000 0.00018 0.00018 -1.11299 D38 0.60874 -0.00026 0.00000 -0.00320 -0.00320 0.60553 D39 -3.07216 -0.00016 0.00000 -0.00371 -0.00371 -3.07587 D40 1.64579 0.00001 0.00000 -0.00136 -0.00136 1.64443 D41 -2.91548 -0.00025 0.00000 -0.00475 -0.00475 -2.92023 D42 -0.31319 -0.00014 0.00000 -0.00526 -0.00526 -0.31845 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.007652 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-6.811491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673619 2.733942 -0.040524 2 6 0 -1.421258 1.561728 0.047865 3 6 0 -0.885366 0.376541 0.550712 4 6 0 0.697245 -0.128683 -0.876156 5 6 0 0.642748 0.902825 -1.813024 6 6 0 0.917102 2.226129 -1.474704 7 1 0 -1.111084 3.619047 -0.495345 8 1 0 -2.293055 1.477149 -0.603010 9 1 0 0.040406 0.732226 -2.706838 10 1 0 1.676339 2.430131 -0.724143 11 1 0 0.803391 3.007880 -2.221418 12 1 0 0.067429 2.943751 0.726436 13 1 0 -1.488421 -0.527947 0.551229 14 1 0 -0.161123 0.431202 1.359418 15 1 0 1.444810 -0.081468 -0.088477 16 1 0 0.422977 -1.138132 -1.172070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393149 0.000000 3 C 2.439618 1.394526 0.000000 4 C 3.282099 2.863452 2.189946 0.000000 5 C 2.868375 2.856079 2.863452 1.394526 0.000000 6 C 2.201168 2.868375 3.282099 2.439618 1.393149 7 H 1.087037 2.150314 3.414532 4.178583 3.491428 8 H 2.125675 1.091248 2.126970 3.405173 3.226907 9 H 3.409682 3.226907 3.405173 2.126970 1.091248 10 H 2.466159 3.308357 3.522048 2.743950 2.141643 11 H 2.648189 3.491428 4.178583 3.414532 2.150314 12 H 1.086922 2.141643 2.743950 3.522048 3.308357 13 H 3.413795 2.150494 1.087095 2.640828 3.489797 14 H 2.743192 2.141541 1.086978 2.459279 3.306513 15 H 3.523716 3.306513 2.459279 1.086978 2.141541 16 H 4.180416 3.489797 2.640828 1.087095 2.150494 6 7 8 9 10 6 C 0.000000 7 H 2.648189 0.000000 8 H 3.409682 2.448750 0.000000 9 H 2.125675 3.814494 3.228939 0.000000 10 H 1.086922 3.039012 4.083986 3.080623 0.000000 11 H 1.087037 2.649164 3.814494 2.448750 1.826928 12 H 2.466159 1.826928 3.080623 4.083986 2.226337 13 H 4.180416 4.293630 2.449513 3.813181 4.515806 14 H 3.523716 3.808533 3.080627 4.082360 3.422456 15 H 2.743192 4.515744 4.082360 3.080627 2.601116 16 H 3.413795 5.044011 3.813181 2.449513 3.808419 11 12 13 14 15 11 H 0.000000 12 H 3.039012 0.000000 13 H 5.044011 3.808419 0.000000 14 H 4.515744 2.601116 1.826159 0.000000 15 H 3.808533 3.422456 3.035195 2.222217 0.000000 16 H 4.293630 4.515806 2.644905 3.035195 1.826159 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176767 1.219765 1.100584 2 6 0 -0.411261 -0.000014 1.428039 3 6 0 0.176767 -1.219846 1.094973 4 6 0 0.176767 -1.219846 -1.094973 5 6 0 -0.411261 -0.000014 -1.428039 6 6 0 0.176767 1.219765 -1.100584 7 1 0 -0.344875 2.146784 1.324582 8 1 0 -1.486467 -0.000100 1.614469 9 1 0 -1.486467 -0.000100 -1.614469 10 1 0 1.260581 1.300923 -1.113168 11 1 0 -0.344875 2.146784 -1.324582 12 1 0 1.260581 1.300923 1.113168 13 1 0 -0.343521 -2.146846 1.322453 14 1 0 1.260651 -1.300192 1.111109 15 1 0 1.260651 -1.300192 -1.111109 16 1 0 -0.343521 -2.146846 -1.322453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444654 3.5847128 2.2877206 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3476385896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974823 0.000000 0.000000 0.222980 Ang= 25.77 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543089200 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0102 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 -0.000850458 -0.000012748 0.000620339 2 6 0.000269219 0.000452513 -0.000357596 3 6 0.000166259 -0.000249934 0.000067841 4 6 -0.000026852 -0.000188286 0.000241948 5 6 -0.000197850 0.000601618 0.000063509 6 6 0.000617786 -0.000481462 -0.000703417 7 1 -0.000079604 0.000002776 0.000054185 8 1 0.000070279 -0.000019905 0.000025613 9 1 0.000014355 -0.000002052 0.000076034 10 1 -0.000170302 0.000010524 0.000157759 11 1 0.000055496 -0.000040353 -0.000067620 12 1 0.000159654 -0.000094810 -0.000139726 13 1 -0.000028366 -0.000001719 -0.000015296 14 1 0.000011948 0.000013554 -0.000001950 15 1 0.000002151 0.000016682 0.000006882 16 1 -0.000013715 -0.000006396 -0.000028505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850458 RMS 0.000264476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605393 RMS 0.000111170 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10062 0.00575 0.01391 0.01940 0.01990 Eigenvalues --- 0.02562 0.03155 0.04029 0.05201 0.05898 Eigenvalues --- 0.06200 0.06324 0.06449 0.06568 0.06614 Eigenvalues --- 0.07788 0.07888 0.08176 0.08321 0.08759 Eigenvalues --- 0.09284 0.09792 0.14872 0.14937 0.14958 Eigenvalues --- 0.15964 0.19320 0.29923 0.34415 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34444 Eigenvalues --- 0.34445 0.34598 0.37633 0.38687 0.39494 Eigenvalues --- 0.40828 0.462671000.000001000.000001000.00000 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: R7 R2 D20 D36 R5 1 0.59973 -0.57796 0.14464 -0.14464 -0.13008 R10 R13 R1 D17 D35 1 -0.13008 0.12784 0.12784 0.11516 -0.11516 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05287 0.12784 -0.00076 -0.10062 2 R2 -0.58525 -0.57796 0.00000 0.00575 3 R3 0.00408 -0.00146 0.00000 0.01391 4 R4 0.00299 0.00031 0.00022 0.01940 5 R5 -0.05307 -0.13008 0.00000 0.01990 6 R6 0.00000 0.01485 0.00017 0.02562 7 R7 0.58294 0.59973 -0.00021 0.03155 8 R8 -0.00413 -0.00446 0.00000 0.04029 9 R9 -0.00304 -0.00358 0.00000 0.05201 10 R10 -0.05307 -0.13008 -0.00010 0.05898 11 R11 -0.00304 -0.00358 -0.00006 0.06200 12 R12 -0.00413 -0.00446 0.00000 0.06324 13 R13 0.05287 0.12784 0.00000 0.06449 14 R14 0.00000 0.01485 0.00006 0.06568 15 R15 0.00299 0.00031 0.00000 0.06614 16 R16 0.00408 -0.00146 0.00000 0.07788 17 A1 0.11013 0.10961 -0.00002 0.07888 18 A2 -0.04610 -0.03684 0.00000 0.08176 19 A3 -0.01394 -0.01906 0.00000 0.08321 20 A4 0.04358 -0.04100 0.00000 0.08759 21 A5 -0.00095 0.06626 -0.00010 0.09284 22 A6 -0.02091 -0.01421 0.00019 0.09792 23 A7 -0.00015 -0.03349 0.00005 0.14872 24 A8 -0.00633 0.02598 0.00000 0.14937 25 A9 0.00619 0.01544 0.00005 0.14958 26 A10 -0.10832 -0.09661 0.00000 0.15964 27 A11 0.04669 0.05481 0.00000 0.19320 28 A12 0.01475 0.01959 0.00019 0.29923 29 A13 -0.04384 -0.02207 0.00004 0.34415 30 A14 -0.00102 -0.06350 0.00000 0.34436 31 A15 0.02135 0.02144 0.00000 0.34436 32 A16 -0.10832 -0.09661 0.00000 0.34437 33 A17 -0.00102 -0.06350 0.00000 0.34441 34 A18 -0.04384 -0.02207 0.00000 0.34441 35 A19 0.01475 0.01959 -0.00001 0.34444 36 A20 0.04669 0.05481 0.00000 0.34445 37 A21 0.02135 0.02144 0.00000 0.34598 38 A22 -0.00015 -0.03349 -0.00034 0.37633 39 A23 0.00619 0.01544 0.00000 0.38687 40 A24 -0.00633 0.02598 -0.00031 0.39494 41 A25 0.11013 0.10961 0.00000 0.40828 42 A26 -0.00095 0.06626 -0.00028 0.46267 43 A27 0.04358 -0.04100 0.000001000.00000 44 A28 -0.01394 -0.01906 0.000001000.00000 45 A29 -0.04610 -0.03684 0.000001000.00000 46 A30 -0.02091 -0.01421 0.000001000.00000 47 D1 0.05233 0.05666 0.000001000.00000 48 D2 0.05191 0.02937 0.000001000.00000 49 D3 0.16308 0.06555 0.000001000.00000 50 D4 0.16265 0.03825 0.000001000.00000 51 D5 -0.00746 -0.08100 0.000001000.00000 52 D6 -0.00788 -0.10830 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00209 -0.01590 0.000001000.00000 55 D9 0.01478 -0.01250 0.000001000.00000 56 D10 -0.01478 0.01250 0.000001000.00000 57 D11 -0.01687 -0.00341 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00209 0.01590 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01687 0.00341 0.000001000.00000 62 D16 0.05606 0.04559 0.000001000.00000 63 D17 0.16553 0.11516 0.000001000.00000 64 D18 -0.00456 -0.08076 0.000001000.00000 65 D19 0.05389 0.07507 0.000001000.00000 66 D20 0.16336 0.14464 0.000001000.00000 67 D21 -0.00673 -0.05128 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00215 -0.01352 0.000001000.00000 70 D24 0.01447 -0.00947 0.000001000.00000 71 D25 -0.01447 0.00947 0.000001000.00000 72 D26 -0.01662 -0.00405 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00215 0.01352 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01662 0.00405 0.000001000.00000 77 D31 -0.05606 -0.04559 0.000001000.00000 78 D32 -0.05389 -0.07507 0.000001000.00000 79 D33 0.00456 0.08076 0.000001000.00000 80 D34 0.00673 0.05128 0.000001000.00000 81 D35 -0.16553 -0.11516 0.000001000.00000 82 D36 -0.16336 -0.14464 0.000001000.00000 83 D37 -0.05233 -0.05666 0.000001000.00000 84 D38 0.00746 0.08100 0.000001000.00000 85 D39 -0.16308 -0.06555 0.000001000.00000 86 D40 -0.05191 -0.02937 0.000001000.00000 87 D41 0.00788 0.10830 0.000001000.00000 88 D42 -0.16265 -0.03825 0.000001000.00000 RFO step: Lambda0=5.717113297D-06 Lambda=-6.51165794D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122884 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 -0.00039 0.00000 0.00008 0.00008 2.63275 R2 4.15961 0.00061 0.00000 0.00007 0.00007 4.15967 R3 2.05420 0.00001 0.00000 -0.00004 -0.00004 2.05416 R4 2.05398 -0.00001 0.00000 -0.00006 -0.00006 2.05393 R5 2.63527 0.00023 0.00000 -0.00087 -0.00087 2.63440 R6 2.06216 -0.00007 0.00000 0.00009 0.00009 2.06225 R7 4.13840 -0.00022 0.00000 0.00877 0.00877 4.14717 R8 2.05431 0.00002 0.00000 -0.00006 -0.00006 2.05425 R9 2.05409 0.00001 0.00000 -0.00007 -0.00007 2.05402 R10 2.63527 0.00023 0.00000 -0.00087 -0.00087 2.63440 R11 2.05409 0.00001 0.00000 -0.00007 -0.00007 2.05402 R12 2.05431 0.00002 0.00000 -0.00006 -0.00006 2.05425 R13 2.63267 -0.00039 0.00000 0.00008 0.00008 2.63275 R14 2.06216 -0.00007 0.00000 0.00009 0.00009 2.06225 R15 2.05398 -0.00001 0.00000 -0.00006 -0.00006 2.05393 R16 2.05420 0.00001 0.00000 -0.00004 -0.00004 2.05416 A1 1.80806 -0.00010 0.00000 -0.00042 -0.00042 1.80764 A2 2.08942 -0.00002 0.00000 0.00016 0.00017 2.08959 A3 2.07548 0.00005 0.00000 -0.00006 -0.00006 2.07542 A4 1.77835 0.00012 0.00000 0.00040 0.00040 1.77875 A5 1.58237 -0.00012 0.00000 -0.00082 -0.00082 1.58156 A6 1.99593 0.00003 0.00000 0.00032 0.00032 1.99625 A7 2.13147 0.00014 0.00000 0.00018 0.00018 2.13165 A8 2.04441 -0.00005 0.00000 0.00047 0.00047 2.04488 A9 2.04452 -0.00006 0.00000 -0.00010 -0.00010 2.04442 A10 1.81197 0.00001 0.00000 -0.00204 -0.00204 1.80993 A11 2.08762 -0.00002 0.00000 0.00054 0.00053 2.08815 A12 2.07325 0.00000 0.00000 0.00111 0.00111 2.07436 A13 1.78161 -0.00001 0.00000 -0.00257 -0.00257 1.77904 A14 1.58564 0.00001 0.00000 0.00008 0.00008 1.58572 A15 1.99446 0.00001 0.00000 0.00083 0.00083 1.99529 A16 1.81197 0.00001 0.00000 -0.00204 -0.00204 1.80993 A17 1.58564 0.00001 0.00000 0.00008 0.00008 1.58572 A18 1.78161 -0.00001 0.00000 -0.00257 -0.00257 1.77904 A19 2.07325 0.00000 0.00000 0.00111 0.00111 2.07436 A20 2.08762 -0.00002 0.00000 0.00054 0.00053 2.08815 A21 1.99446 0.00001 0.00000 0.00083 0.00083 1.99529 A22 2.13147 0.00014 0.00000 0.00018 0.00018 2.13165 A23 2.04452 -0.00006 0.00000 -0.00010 -0.00010 2.04442 A24 2.04441 -0.00005 0.00000 0.00047 0.00047 2.04488 A25 1.80806 -0.00010 0.00000 -0.00042 -0.00042 1.80764 A26 1.58237 -0.00012 0.00000 -0.00082 -0.00082 1.58156 A27 1.77835 0.00012 0.00000 0.00040 0.00040 1.77875 A28 2.07548 0.00005 0.00000 -0.00006 -0.00006 2.07542 A29 2.08942 -0.00002 0.00000 0.00016 0.00017 2.08959 A30 1.99593 0.00003 0.00000 0.00032 0.00032 1.99625 D1 1.11299 -0.00001 0.00000 0.00292 0.00292 1.11591 D2 -1.64443 -0.00006 0.00000 0.00132 0.00132 -1.64311 D3 3.07587 0.00006 0.00000 0.00320 0.00320 3.07908 D4 0.31845 0.00001 0.00000 0.00161 0.00161 0.32006 D5 -0.60553 0.00018 0.00000 0.00416 0.00416 -0.60137 D6 2.92023 0.00013 0.00000 0.00257 0.00257 2.92280 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09475 0.00000 0.00000 0.00036 0.00036 -2.09439 D9 2.17984 -0.00001 0.00000 0.00018 0.00018 2.18002 D10 -2.17984 0.00001 0.00000 -0.00018 -0.00018 -2.18002 D11 2.00860 0.00001 0.00000 0.00018 0.00018 2.00878 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09475 0.00000 0.00000 -0.00036 -0.00036 2.09439 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00860 -0.00001 0.00000 -0.00018 -0.00018 -2.00878 D16 -1.11493 -0.00004 0.00000 -0.00212 -0.00212 -1.11705 D17 -3.08381 -0.00003 0.00000 0.00230 0.00230 -3.08151 D18 0.60906 -0.00003 0.00000 -0.00287 -0.00287 0.60620 D19 1.64247 0.00001 0.00000 -0.00041 -0.00041 1.64206 D20 -0.32641 0.00002 0.00000 0.00401 0.00401 -0.32240 D21 -2.91672 0.00002 0.00000 -0.00116 -0.00116 -2.91788 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09398 0.00000 0.00000 0.00086 0.00086 2.09483 D24 -2.18096 0.00002 0.00000 0.00143 0.00143 -2.17953 D25 2.18096 -0.00002 0.00000 -0.00143 -0.00143 2.17953 D26 -2.00825 -0.00001 0.00000 -0.00057 -0.00057 -2.00882 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09398 0.00000 0.00000 -0.00086 -0.00086 -2.09483 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00825 0.00001 0.00000 0.00057 0.00057 2.00882 D31 1.11493 0.00004 0.00000 0.00212 0.00212 1.11705 D32 -1.64247 -0.00001 0.00000 0.00041 0.00041 -1.64206 D33 -0.60906 0.00003 0.00000 0.00287 0.00287 -0.60620 D34 2.91672 -0.00002 0.00000 0.00116 0.00116 2.91788 D35 3.08381 0.00003 0.00000 -0.00230 -0.00230 3.08151 D36 0.32641 -0.00002 0.00000 -0.00401 -0.00401 0.32240 D37 -1.11299 0.00001 0.00000 -0.00292 -0.00292 -1.11591 D38 0.60553 -0.00018 0.00000 -0.00416 -0.00416 0.60137 D39 -3.07587 -0.00006 0.00000 -0.00320 -0.00320 -3.07908 D40 1.64443 0.00006 0.00000 -0.00132 -0.00132 1.64311 D41 -2.92023 -0.00013 0.00000 -0.00257 -0.00257 -2.92280 D42 -0.31845 -0.00001 0.00000 -0.00161 -0.00161 -0.32006 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004018 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-3.951816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673657 2.734010 -0.040563 2 6 0 -1.421166 1.561615 0.047170 3 6 0 -0.886616 0.377448 0.552566 4 6 0 0.699349 -0.128848 -0.877326 5 6 0 0.642052 0.902964 -1.813008 6 6 0 0.917090 2.226188 -1.474766 7 1 0 -1.111094 3.619401 -0.494802 8 1 0 -2.292230 1.476194 -0.604659 9 1 0 0.038498 0.732145 -2.706023 10 1 0 1.675644 2.429742 -0.723437 11 1 0 0.804021 3.008030 -2.221453 12 1 0 0.067995 2.942959 0.726005 13 1 0 -1.488310 -0.527908 0.550695 14 1 0 -0.162473 0.432030 1.361318 15 1 0 1.446936 -0.081750 -0.089710 16 1 0 0.422482 -1.137899 -1.172058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393189 0.000000 3 C 2.439373 1.394066 0.000000 4 C 3.283485 2.865124 2.194587 0.000000 5 C 2.867993 2.854987 2.865124 1.394066 0.000000 6 C 2.201204 2.867993 3.283485 2.439373 1.393189 7 H 1.087015 2.150433 3.414328 4.180120 3.491450 8 H 2.126048 1.091297 2.126538 3.405885 3.224703 9 H 3.408710 3.224703 3.405885 2.126538 1.091297 10 H 2.465383 3.307221 3.522112 2.742848 2.141619 11 H 2.648566 3.491450 4.180120 3.414328 2.150433 12 H 1.086892 2.141619 2.742848 3.522112 3.307221 13 H 3.413701 2.150384 1.087064 2.642791 3.488973 14 H 2.743300 2.141788 1.086942 2.463503 3.308382 15 H 3.525313 3.308382 2.463503 1.086942 2.141788 16 H 4.180130 3.488973 2.642791 1.087064 2.150384 6 7 8 9 10 6 C 0.000000 7 H 2.648566 0.000000 8 H 3.408710 2.449589 0.000000 9 H 2.126048 3.814093 3.225156 0.000000 10 H 1.086892 3.038663 4.082571 3.081027 0.000000 11 H 1.087015 2.650050 3.814093 2.449589 1.827073 12 H 2.465383 1.827073 3.081027 4.082571 2.224592 13 H 4.180130 4.293661 2.448991 3.811179 4.514611 14 H 3.525313 3.808465 3.080781 4.083347 3.422825 15 H 2.743300 4.517315 4.083347 3.080781 2.600290 16 H 3.413701 5.044050 3.811179 2.448991 3.807852 11 12 13 14 15 11 H 0.000000 12 H 3.038663 0.000000 13 H 5.044050 3.807852 0.000000 14 H 4.517315 2.600290 1.826591 0.000000 15 H 3.808465 3.422825 3.037243 2.227027 0.000000 16 H 4.293661 4.514611 2.644068 3.037243 1.826591 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370816 1.175364 1.100602 2 6 0 -0.370816 -0.178932 1.427494 3 6 0 0.689637 -1.021444 1.097294 4 6 0 0.689637 -1.021444 -1.097294 5 6 0 -0.370816 -0.178932 -1.427494 6 6 0 -0.370816 1.175364 -1.100602 7 1 0 -1.243064 1.783986 1.325025 8 1 0 -1.339220 -0.646765 1.612578 9 1 0 -1.339220 -0.646765 -1.612578 10 1 0 0.570411 1.718770 -1.112296 11 1 0 -1.243064 1.783986 -1.325025 12 1 0 0.570411 1.718770 1.112296 13 1 0 0.623062 -2.082937 1.322034 14 1 0 1.700777 -0.622976 1.113513 15 1 0 1.700777 -0.622976 -1.113513 16 1 0 0.623062 -2.082937 -1.322034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443812 3.5821545 2.2870770 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3257867796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974841 0.000000 0.000000 -0.222903 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543076485 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0102 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 -0.000469889 0.000036620 0.000303908 2 6 0.000004937 0.000276993 -0.000121775 3 6 0.000050395 -0.000283465 0.000010224 4 6 -0.000087134 -0.000239561 0.000134219 5 6 -0.000022536 0.000285763 -0.000097006 6 6 0.000319320 -0.000215323 -0.000407636 7 1 -0.000052848 0.000010591 0.000033612 8 1 0.000128045 0.000039477 0.000024025 9 1 0.000030089 0.000070748 0.000112341 10 1 -0.000052758 -0.000004127 0.000065771 11 1 0.000037537 -0.000018263 -0.000047878 12 1 0.000062910 -0.000041052 -0.000038515 13 1 -0.000050511 0.000020795 0.000059358 14 1 0.000111434 0.000008844 -0.000076520 15 1 -0.000074071 0.000068064 0.000090730 16 1 0.000065081 -0.000016106 -0.000044859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469889 RMS 0.000150502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404747 RMS 0.000076803 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08811 0.00575 0.00643 0.01394 0.01989 Eigenvalues --- 0.02398 0.03361 0.04026 0.05202 0.05975 Eigenvalues --- 0.06258 0.06327 0.06446 0.06604 0.06665 Eigenvalues --- 0.07790 0.07900 0.08213 0.08317 0.08755 Eigenvalues --- 0.09232 0.09736 0.14901 0.14945 0.14971 Eigenvalues --- 0.15944 0.19309 0.29903 0.34412 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34444 Eigenvalues --- 0.34450 0.34598 0.37673 0.38688 0.39387 Eigenvalues --- 0.40826 0.463031000.000001000.000001000.00000 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: R2 R7 D41 D6 D5 1 0.62965 -0.52082 -0.16409 0.16409 0.15211 D38 R13 R1 A25 A1 1 -0.15211 -0.12881 -0.12881 -0.12756 -0.12756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05293 -0.12881 0.00047 -0.08811 2 R2 -0.58464 0.62965 0.00000 0.00575 3 R3 0.00409 -0.00034 0.00008 0.00643 4 R4 0.00300 -0.00200 0.00000 0.01394 5 R5 -0.05304 0.12048 0.00000 0.01989 6 R6 0.00000 -0.01126 -0.00002 0.02398 7 R7 0.58346 -0.52082 -0.00004 0.03361 8 R8 -0.00412 0.00292 0.00000 0.04026 9 R9 -0.00303 0.00146 0.00000 0.05202 10 R10 -0.05304 0.12048 -0.00011 0.05975 11 R11 -0.00303 0.00146 -0.00010 0.06258 12 R12 -0.00412 0.00292 0.00000 0.06327 13 R13 0.05293 -0.12881 0.00000 0.06446 14 R14 0.00000 -0.01126 0.00000 0.06604 15 R15 0.00300 -0.00200 0.00013 0.06665 16 R16 0.00409 -0.00034 0.00000 0.07790 17 A1 0.10968 -0.12756 -0.00001 0.07900 18 A2 -0.04605 0.04888 0.00007 0.08213 19 A3 -0.01389 0.02296 0.00000 0.08317 20 A4 0.04357 0.02610 0.00000 0.08755 21 A5 -0.00046 -0.08224 -0.00011 0.09232 22 A6 -0.02086 0.02331 0.00004 0.09736 23 A7 -0.00006 0.03572 0.00016 0.14901 24 A8 -0.00634 -0.02247 0.00000 0.14945 25 A9 0.00626 -0.01592 0.00002 0.14971 26 A10 -0.10877 0.07424 0.00000 0.15944 27 A11 0.04628 -0.04712 0.00000 0.19309 28 A12 0.01452 -0.00223 0.00017 0.29903 29 A13 -0.04379 -0.02066 0.00004 0.34412 30 A14 -0.00051 0.06197 0.00000 0.34436 31 A15 0.02117 -0.00968 0.00000 0.34436 32 A16 -0.10877 0.07424 0.00001 0.34437 33 A17 -0.00051 0.06197 0.00000 0.34441 34 A18 -0.04379 -0.02066 0.00000 0.34441 35 A19 0.01452 -0.00223 -0.00001 0.34444 36 A20 0.04628 -0.04712 0.00002 0.34450 37 A21 0.02117 -0.00968 0.00000 0.34598 38 A22 -0.00006 0.03572 -0.00041 0.37673 39 A23 0.00626 -0.01592 0.00000 0.38688 40 A24 -0.00634 -0.02247 -0.00006 0.39387 41 A25 0.10968 -0.12756 0.00000 0.40826 42 A26 -0.00046 -0.08224 -0.00011 0.46303 43 A27 0.04357 0.02610 0.000001000.00000 44 A28 -0.01389 0.02296 0.000001000.00000 45 A29 -0.04605 0.04888 0.000001000.00000 46 A30 -0.02086 0.02331 0.000001000.00000 47 D1 0.05330 -0.01386 0.000001000.00000 48 D2 0.05244 -0.00189 0.000001000.00000 49 D3 0.16377 -0.04836 0.000001000.00000 50 D4 0.16291 -0.03638 0.000001000.00000 51 D5 -0.00677 0.15211 0.000001000.00000 52 D6 -0.00763 0.16409 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00207 0.01892 0.000001000.00000 55 D9 0.01466 0.01165 0.000001000.00000 56 D10 -0.01466 -0.01165 0.000001000.00000 57 D11 -0.01674 0.00727 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00207 -0.01892 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01674 -0.00727 0.000001000.00000 62 D16 0.05520 -0.08634 0.000001000.00000 63 D17 0.16501 -0.09012 0.000001000.00000 64 D18 -0.00529 0.03076 0.000001000.00000 65 D19 0.05346 -0.09967 0.000001000.00000 66 D20 0.16327 -0.10345 0.000001000.00000 67 D21 -0.00703 0.01743 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00223 0.02741 0.000001000.00000 70 D24 0.01438 0.02995 0.000001000.00000 71 D25 -0.01438 -0.02995 0.000001000.00000 72 D26 -0.01660 -0.00255 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00223 -0.02741 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01660 0.00255 0.000001000.00000 77 D31 -0.05520 0.08634 0.000001000.00000 78 D32 -0.05346 0.09967 0.000001000.00000 79 D33 0.00529 -0.03076 0.000001000.00000 80 D34 0.00703 -0.01743 0.000001000.00000 81 D35 -0.16501 0.09012 0.000001000.00000 82 D36 -0.16327 0.10345 0.000001000.00000 83 D37 -0.05330 0.01386 0.000001000.00000 84 D38 0.00677 -0.15211 0.000001000.00000 85 D39 -0.16377 0.04836 0.000001000.00000 86 D40 -0.05244 0.00189 0.000001000.00000 87 D41 0.00763 -0.16409 0.000001000.00000 88 D42 -0.16291 0.03638 0.000001000.00000 RFO step: Lambda0=2.456720643D-06 Lambda=-2.51827728D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076563 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 -0.00017 0.00000 0.00042 0.00042 2.63317 R2 4.15967 0.00040 0.00000 -0.00046 -0.00046 4.15922 R3 2.05416 0.00002 0.00000 0.00002 0.00002 2.05418 R4 2.05393 0.00001 0.00000 0.00001 0.00001 2.05393 R5 2.63440 0.00023 0.00000 -0.00041 -0.00041 2.63400 R6 2.06225 -0.00012 0.00000 -0.00023 -0.00023 2.06202 R7 4.14717 -0.00011 0.00000 0.00724 0.00724 4.15441 R8 2.05425 0.00001 0.00000 -0.00007 -0.00007 2.05419 R9 2.05402 0.00002 0.00000 -0.00002 -0.00002 2.05400 R10 2.63440 0.00023 0.00000 -0.00041 -0.00041 2.63400 R11 2.05402 0.00002 0.00000 -0.00002 -0.00002 2.05400 R12 2.05425 0.00001 0.00000 -0.00007 -0.00007 2.05419 R13 2.63275 -0.00017 0.00000 0.00042 0.00042 2.63317 R14 2.06225 -0.00012 0.00000 -0.00023 -0.00023 2.06202 R15 2.05393 0.00001 0.00000 0.00001 0.00001 2.05393 R16 2.05416 0.00002 0.00000 0.00002 0.00002 2.05418 A1 1.80764 -0.00004 0.00000 0.00025 0.00025 1.80789 A2 2.08959 -0.00002 0.00000 -0.00004 -0.00004 2.08955 A3 2.07542 0.00001 0.00000 -0.00020 -0.00020 2.07522 A4 1.77875 0.00009 0.00000 0.00001 0.00001 1.77876 A5 1.58156 -0.00007 0.00000 0.00003 0.00003 1.58159 A6 1.99625 0.00002 0.00000 0.00009 0.00009 1.99633 A7 2.13165 0.00010 0.00000 -0.00001 -0.00001 2.13164 A8 2.04488 -0.00008 0.00000 -0.00017 -0.00017 2.04471 A9 2.04442 -0.00002 0.00000 0.00026 0.00026 2.04468 A10 1.80993 0.00002 0.00000 -0.00118 -0.00118 1.80875 A11 2.08815 -0.00002 0.00000 0.00109 0.00108 2.08924 A12 2.07436 0.00000 0.00000 0.00058 0.00058 2.07494 A13 1.77904 0.00005 0.00000 -0.00125 -0.00124 1.77780 A14 1.58572 -0.00010 0.00000 -0.00279 -0.00279 1.58292 A15 1.99529 0.00002 0.00000 0.00102 0.00102 1.99631 A16 1.80993 0.00002 0.00000 -0.00118 -0.00118 1.80875 A17 1.58572 -0.00010 0.00000 -0.00279 -0.00279 1.58292 A18 1.77904 0.00005 0.00000 -0.00125 -0.00124 1.77780 A19 2.07436 0.00000 0.00000 0.00058 0.00058 2.07494 A20 2.08815 -0.00002 0.00000 0.00109 0.00108 2.08924 A21 1.99529 0.00002 0.00000 0.00102 0.00102 1.99631 A22 2.13165 0.00010 0.00000 -0.00001 -0.00001 2.13164 A23 2.04442 -0.00002 0.00000 0.00026 0.00026 2.04468 A24 2.04488 -0.00008 0.00000 -0.00017 -0.00017 2.04471 A25 1.80764 -0.00004 0.00000 0.00025 0.00025 1.80789 A26 1.58156 -0.00007 0.00000 0.00003 0.00003 1.58159 A27 1.77875 0.00009 0.00000 0.00001 0.00001 1.77876 A28 2.07542 0.00001 0.00000 -0.00020 -0.00020 2.07522 A29 2.08959 -0.00002 0.00000 -0.00004 -0.00004 2.08955 A30 1.99625 0.00002 0.00000 0.00009 0.00009 1.99633 D1 1.11591 -0.00006 0.00000 0.00135 0.00135 1.11726 D2 -1.64311 -0.00007 0.00000 0.00108 0.00108 -1.64203 D3 3.07908 0.00002 0.00000 0.00153 0.00153 3.08060 D4 0.32006 0.00001 0.00000 0.00125 0.00125 0.32131 D5 -0.60137 0.00004 0.00000 0.00123 0.00123 -0.60014 D6 2.92280 0.00003 0.00000 0.00096 0.00096 2.92375 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09439 0.00001 0.00000 0.00017 0.00017 -2.09422 D9 2.18002 0.00000 0.00000 0.00007 0.00007 2.18009 D10 -2.18002 0.00000 0.00000 -0.00007 -0.00007 -2.18009 D11 2.00878 0.00001 0.00000 0.00010 0.00010 2.00888 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09439 -0.00001 0.00000 -0.00017 -0.00017 2.09422 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00878 -0.00001 0.00000 -0.00010 -0.00010 -2.00888 D16 -1.11705 0.00003 0.00000 -0.00064 -0.00064 -1.11769 D17 -3.08151 -0.00005 0.00000 0.00122 0.00122 -3.08028 D18 0.60620 -0.00007 0.00000 -0.00447 -0.00448 0.60172 D19 1.64206 0.00002 0.00000 -0.00046 -0.00046 1.64161 D20 -0.32240 -0.00005 0.00000 0.00141 0.00141 -0.32099 D21 -2.91788 -0.00007 0.00000 -0.00429 -0.00429 -2.92217 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09483 -0.00002 0.00000 -0.00039 -0.00039 2.09444 D24 -2.17953 -0.00002 0.00000 -0.00015 -0.00015 -2.17968 D25 2.17953 0.00002 0.00000 0.00015 0.00015 2.17968 D26 -2.00882 0.00000 0.00000 -0.00024 -0.00024 -2.00906 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09483 0.00002 0.00000 0.00039 0.00039 -2.09444 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00882 0.00000 0.00000 0.00024 0.00024 2.00906 D31 1.11705 -0.00003 0.00000 0.00064 0.00064 1.11769 D32 -1.64206 -0.00002 0.00000 0.00046 0.00046 -1.64161 D33 -0.60620 0.00007 0.00000 0.00447 0.00448 -0.60172 D34 2.91788 0.00007 0.00000 0.00429 0.00429 2.92217 D35 3.08151 0.00005 0.00000 -0.00122 -0.00122 3.08028 D36 0.32240 0.00005 0.00000 -0.00141 -0.00141 0.32099 D37 -1.11591 0.00006 0.00000 -0.00135 -0.00135 -1.11726 D38 0.60137 -0.00004 0.00000 -0.00123 -0.00123 0.60014 D39 -3.07908 -0.00002 0.00000 -0.00153 -0.00153 -3.08060 D40 1.64311 0.00007 0.00000 -0.00108 -0.00108 1.64203 D41 -2.92280 -0.00003 0.00000 -0.00096 -0.00096 -2.92375 D42 -0.32006 -0.00001 0.00000 -0.00125 -0.00125 -0.32131 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.002642 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-3.032472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673571 2.733945 -0.040629 2 6 0 -1.421600 1.561615 0.047100 3 6 0 -0.887987 0.377854 0.553842 4 6 0 0.700747 -0.129325 -0.878546 5 6 0 0.642006 0.902840 -1.813428 6 6 0 0.917001 2.226178 -1.474675 7 1 0 -1.110810 3.619531 -0.494697 8 1 0 -2.291977 1.476253 -0.605446 9 1 0 0.037765 0.732518 -2.705921 10 1 0 1.675568 2.429304 -0.723237 11 1 0 0.804151 3.008209 -2.221209 12 1 0 0.068041 2.942483 0.726094 13 1 0 -1.488587 -0.528184 0.551384 14 1 0 -0.161532 0.432404 1.360508 15 1 0 1.446255 -0.080858 -0.089059 16 1 0 0.423051 -1.138445 -1.172132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 2.439372 1.393851 0.000000 4 C 3.284687 2.867134 2.198418 0.000000 5 C 2.868187 2.855524 2.867134 1.393851 0.000000 6 C 2.200962 2.868187 3.284687 2.439372 1.393413 7 H 1.087023 2.150617 3.414317 4.181269 3.491680 8 H 2.126040 1.091174 2.126410 3.407178 3.224325 9 H 3.408150 3.224325 3.407178 2.126410 1.091174 10 H 2.465200 3.307378 3.522953 2.742441 2.141695 11 H 2.648360 3.491680 4.181269 3.414317 2.150617 12 H 1.086895 2.141695 2.742441 3.522953 3.307378 13 H 3.414120 2.150825 1.087028 2.645178 3.489927 14 H 2.742710 2.141945 1.086932 2.464229 3.307696 15 H 3.524078 3.307696 2.464229 1.086932 2.141945 16 H 4.180703 3.489927 2.645178 1.087028 2.150825 6 7 8 9 10 6 C 0.000000 7 H 2.648360 0.000000 8 H 3.408150 2.449707 0.000000 9 H 2.126040 3.813605 3.223791 0.000000 10 H 1.086895 3.038548 4.082106 3.080993 0.000000 11 H 1.087023 2.649837 3.813605 2.449707 1.827133 12 H 2.465200 1.827133 3.080993 4.082106 2.224423 13 H 4.180703 4.294245 2.449787 3.811713 4.514784 14 H 3.524078 3.807978 3.081135 4.082356 3.421190 15 H 2.742710 4.516194 4.082356 3.081135 2.599170 16 H 3.414120 5.044798 3.811713 2.449787 3.807774 11 12 13 14 15 11 H 0.000000 12 H 3.038548 0.000000 13 H 5.044798 3.807774 0.000000 14 H 4.516194 2.599170 1.827152 0.000000 15 H 3.807978 3.421190 3.037032 2.224783 0.000000 16 H 4.294245 4.514784 2.645238 3.037032 1.827152 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177100 1.219674 1.100481 2 6 0 -0.412008 0.000067 1.427762 3 6 0 0.177100 -1.219698 1.099209 4 6 0 0.177100 -1.219698 -1.099209 5 6 0 -0.412008 0.000067 -1.427762 6 6 0 0.177100 1.219674 -1.100481 7 1 0 -0.343542 2.147133 1.324919 8 1 0 -1.487533 0.000044 1.611896 9 1 0 -1.487533 0.000044 -1.611896 10 1 0 1.261002 1.299423 -1.112212 11 1 0 -0.343542 2.147133 -1.324919 12 1 0 1.261002 1.299423 1.112212 13 1 0 -0.344074 -2.147112 1.322619 14 1 0 1.261000 -1.299747 1.112392 15 1 0 1.261000 -1.299747 -1.112392 16 1 0 -0.344074 -2.147112 -1.322619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440480 3.5792385 2.2859917 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2930734187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974823 0.000000 0.000000 0.222979 Ang= 25.77 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543088649 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0102 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 -0.000345849 0.000061989 0.000200860 2 6 0.000296478 -0.000008436 -0.000065480 3 6 -0.000101925 -0.000013337 -0.000038198 4 6 -0.000035882 -0.000034420 -0.000097741 5 6 -0.000077672 0.000111006 0.000271850 6 6 0.000225217 -0.000120315 -0.000314008 7 1 -0.000049802 -0.000003685 0.000033209 8 1 -0.000005759 0.000014725 0.000070994 9 1 0.000072022 -0.000010105 0.000000867 10 1 -0.000021347 -0.000005183 0.000016486 11 1 0.000032261 -0.000029882 -0.000040779 12 1 0.000014747 -0.000016705 -0.000016057 13 1 -0.000077779 0.000051912 0.000092199 14 1 -0.000021303 0.000006496 -0.000014992 15 1 -0.000011004 0.000003208 -0.000024278 16 1 0.000107597 -0.000007267 -0.000074934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345849 RMS 0.000110997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288361 RMS 0.000061843 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07654 -0.00389 0.00574 0.01395 0.01989 Eigenvalues --- 0.02766 0.03264 0.04023 0.05197 0.06149 Eigenvalues --- 0.06235 0.06332 0.06442 0.06575 0.06597 Eigenvalues --- 0.07791 0.07915 0.08191 0.08319 0.08757 Eigenvalues --- 0.09195 0.09745 0.14838 0.14946 0.14977 Eigenvalues --- 0.15937 0.19305 0.29854 0.34420 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34458 0.34598 0.37569 0.38692 0.39418 Eigenvalues --- 0.40826 0.464261000.000001000.000001000.00000 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: R2 R7 D41 D6 D5 1 0.64384 -0.47426 -0.18958 0.18958 0.17955 D38 A25 A1 R13 R1 1 -0.17955 -0.13140 -0.13140 -0.12519 -0.12519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 -0.12519 0.00017 -0.07654 2 R2 -0.58420 0.64384 0.00009 -0.00389 3 R3 0.00410 -0.00108 0.00000 0.00574 4 R4 0.00301 -0.00277 0.00000 0.01395 5 R5 -0.05301 0.11875 0.00000 0.01989 6 R6 0.00000 -0.01027 -0.00001 0.02766 7 R7 0.58386 -0.47426 0.00005 0.03264 8 R8 -0.00411 0.00229 0.00000 0.04023 9 R9 -0.00302 0.00143 0.00000 0.05197 10 R10 -0.05301 0.11875 0.00007 0.06149 11 R11 -0.00302 0.00143 -0.00012 0.06235 12 R12 -0.00411 0.00229 0.00000 0.06332 13 R13 0.05298 -0.12519 0.00000 0.06442 14 R14 0.00000 -0.01027 0.00003 0.06575 15 R15 0.00301 -0.00277 0.00000 0.06597 16 R16 0.00410 -0.00108 0.00000 0.07791 17 A1 0.10934 -0.13140 -0.00005 0.07915 18 A2 -0.04604 0.05507 0.00001 0.08191 19 A3 -0.01394 0.02210 0.00000 0.08319 20 A4 0.04359 0.02038 0.00000 0.08757 21 A5 -0.00010 -0.08650 -0.00006 0.09195 22 A6 -0.02088 0.02493 -0.00002 0.09745 23 A7 -0.00001 0.02864 0.00008 0.14838 24 A8 -0.00633 -0.01943 0.00000 0.14946 25 A9 0.00630 -0.01157 0.00004 0.14977 26 A10 -0.10908 0.06459 0.00000 0.15937 27 A11 0.04602 -0.03769 0.00000 0.19305 28 A12 0.01412 0.00563 0.00029 0.29854 29 A13 -0.04365 -0.04839 -0.00002 0.34420 30 A14 -0.00017 0.05181 0.00000 0.34436 31 A15 0.02094 -0.00165 0.00000 0.34436 32 A16 -0.10908 0.06459 0.00000 0.34438 33 A17 -0.00017 0.05181 0.00000 0.34441 34 A18 -0.04365 -0.04839 0.00000 0.34441 35 A19 0.01412 0.00563 0.00002 0.34446 36 A20 0.04602 -0.03769 -0.00003 0.34458 37 A21 0.02094 -0.00165 0.00000 0.34598 38 A22 -0.00001 0.02864 -0.00013 0.37569 39 A23 0.00630 -0.01157 0.00000 0.38692 40 A24 -0.00633 -0.01943 0.00011 0.39418 41 A25 0.10934 -0.13140 0.00000 0.40826 42 A26 -0.00010 -0.08650 -0.00038 0.46426 43 A27 0.04359 0.02038 0.000001000.00000 44 A28 -0.01394 0.02210 0.000001000.00000 45 A29 -0.04604 0.05507 0.000001000.00000 46 A30 -0.02088 0.02493 0.000001000.00000 47 D1 0.05400 0.00599 0.000001000.00000 48 D2 0.05283 0.01602 0.000001000.00000 49 D3 0.16426 -0.03536 0.000001000.00000 50 D4 0.16309 -0.02533 0.000001000.00000 51 D5 -0.00626 0.17955 0.000001000.00000 52 D6 -0.00743 0.18958 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00209 0.02165 0.000001000.00000 55 D9 0.01457 0.01436 0.000001000.00000 56 D10 -0.01457 -0.01436 0.000001000.00000 57 D11 -0.01666 0.00729 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00209 -0.02165 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01666 -0.00729 0.000001000.00000 62 D16 0.05455 -0.10339 0.000001000.00000 63 D17 0.16465 -0.07026 0.000001000.00000 64 D18 -0.00584 -0.00160 0.000001000.00000 65 D19 0.05312 -0.11503 0.000001000.00000 66 D20 0.16322 -0.08190 0.000001000.00000 67 D21 -0.00727 -0.01325 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00217 0.03068 0.000001000.00000 70 D24 0.01443 0.03589 0.000001000.00000 71 D25 -0.01443 -0.03589 0.000001000.00000 72 D26 -0.01660 -0.00521 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00217 -0.03068 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01660 0.00521 0.000001000.00000 77 D31 -0.05455 0.10339 0.000001000.00000 78 D32 -0.05312 0.11503 0.000001000.00000 79 D33 0.00584 0.00160 0.000001000.00000 80 D34 0.00727 0.01325 0.000001000.00000 81 D35 -0.16465 0.07026 0.000001000.00000 82 D36 -0.16322 0.08190 0.000001000.00000 83 D37 -0.05400 -0.00599 0.000001000.00000 84 D38 0.00626 -0.17955 0.000001000.00000 85 D39 -0.16426 0.03536 0.000001000.00000 86 D40 -0.05283 -0.01602 0.000001000.00000 87 D41 0.00743 -0.18958 0.000001000.00000 88 D42 -0.16309 0.02533 0.000001000.00000 RFO step: Lambda0=3.948372966D-07 Lambda=-3.89401798D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.03150288 RMS(Int)= 0.00586116 Iteration 2 RMS(Cart)= 0.00797346 RMS(Int)= 0.00090944 Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.00090940 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090940 ClnCor: largest displacement from symmetrization is 8.16D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 -0.00012 0.00000 0.00020 0.00023 2.63340 R2 4.15922 0.00029 0.00000 0.07431 0.07444 4.23366 R3 2.05418 0.00000 0.00000 -0.00110 -0.00110 2.05307 R4 2.05393 0.00000 0.00000 -0.00107 -0.00107 2.05287 R5 2.63400 -0.00007 0.00000 -0.02330 -0.02333 2.61067 R6 2.06202 -0.00004 0.00000 -0.00029 -0.00029 2.06173 R7 4.15441 0.00011 0.00000 0.25315 0.25302 4.40743 R8 2.05419 0.00000 0.00000 -0.00295 -0.00295 2.05123 R9 2.05400 -0.00003 0.00000 -0.00411 -0.00411 2.04989 R10 2.63400 -0.00007 0.00000 -0.02330 -0.02333 2.61067 R11 2.05400 -0.00003 0.00000 -0.00411 -0.00411 2.04989 R12 2.05419 0.00000 0.00000 -0.00295 -0.00295 2.05123 R13 2.63317 -0.00012 0.00000 0.00020 0.00023 2.63340 R14 2.06202 -0.00004 0.00000 -0.00029 -0.00029 2.06173 R15 2.05393 0.00000 0.00000 -0.00107 -0.00107 2.05287 R16 2.05418 0.00000 0.00000 -0.00110 -0.00110 2.05307 A1 1.80789 -0.00006 0.00000 -0.02666 -0.02662 1.78127 A2 2.08955 -0.00002 0.00000 0.00828 0.00824 2.09778 A3 2.07522 0.00001 0.00000 -0.00545 -0.00567 2.06955 A4 1.77876 0.00009 0.00000 0.00735 0.00738 1.78614 A5 1.58159 -0.00002 0.00000 -0.00222 -0.00241 1.57918 A6 1.99633 0.00001 0.00000 0.00871 0.00868 2.00502 A7 2.13164 0.00019 0.00000 0.02006 0.01965 2.15128 A8 2.04471 -0.00007 0.00000 -0.00205 -0.00237 2.04233 A9 2.04468 -0.00009 0.00000 -0.00257 -0.00290 2.04178 A10 1.80875 -0.00003 0.00000 -0.05943 -0.05955 1.74920 A11 2.08924 -0.00004 0.00000 0.01754 0.01377 2.10301 A12 2.07494 0.00000 0.00000 0.02588 0.02268 2.09762 A13 1.77780 0.00011 0.00000 -0.03747 -0.03722 1.74058 A14 1.58292 -0.00001 0.00000 -0.03207 -0.03118 1.55174 A15 1.99631 0.00000 0.00000 0.02486 0.02223 2.01854 A16 1.80875 -0.00003 0.00000 -0.05943 -0.05955 1.74920 A17 1.58292 -0.00001 0.00000 -0.03207 -0.03118 1.55174 A18 1.77780 0.00011 0.00000 -0.03747 -0.03722 1.74058 A19 2.07494 0.00000 0.00000 0.02588 0.02268 2.09762 A20 2.08924 -0.00004 0.00000 0.01754 0.01377 2.10301 A21 1.99631 0.00000 0.00000 0.02486 0.02223 2.01854 A22 2.13164 0.00019 0.00000 0.02006 0.01965 2.15128 A23 2.04468 -0.00009 0.00000 -0.00257 -0.00290 2.04178 A24 2.04471 -0.00007 0.00000 -0.00205 -0.00237 2.04233 A25 1.80789 -0.00006 0.00000 -0.02666 -0.02662 1.78127 A26 1.58159 -0.00002 0.00000 -0.00222 -0.00241 1.57918 A27 1.77876 0.00009 0.00000 0.00735 0.00738 1.78614 A28 2.07522 0.00001 0.00000 -0.00545 -0.00567 2.06955 A29 2.08955 -0.00002 0.00000 0.00828 0.00824 2.09778 A30 1.99633 0.00001 0.00000 0.00871 0.00868 2.00502 D1 1.11726 -0.00003 0.00000 0.08830 0.08835 1.20561 D2 -1.64203 -0.00007 0.00000 0.04359 0.04364 -1.59839 D3 3.08060 0.00003 0.00000 0.08250 0.08248 -3.12010 D4 0.32131 -0.00001 0.00000 0.03779 0.03777 0.35908 D5 -0.60014 0.00003 0.00000 0.10854 0.10849 -0.49165 D6 2.92375 -0.00001 0.00000 0.06384 0.06378 2.98753 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09422 0.00001 0.00000 0.01035 0.01026 -2.08396 D9 2.18009 -0.00001 0.00000 0.00111 0.00108 2.18116 D10 -2.18009 0.00001 0.00000 -0.00111 -0.00108 -2.18116 D11 2.00888 0.00001 0.00000 0.00924 0.00918 2.01806 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09422 -0.00001 0.00000 -0.01035 -0.01026 2.08396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00888 -0.00001 0.00000 -0.00924 -0.00918 -2.01806 D16 -1.11769 0.00001 0.00000 -0.07202 -0.07179 -1.18948 D17 -3.08028 -0.00009 0.00000 0.00889 0.00961 -3.07068 D18 0.60172 -0.00001 0.00000 -0.13696 -0.13782 0.46390 D19 1.64161 0.00006 0.00000 -0.02721 -0.02699 1.61462 D20 -0.32099 -0.00004 0.00000 0.05370 0.05441 -0.26658 D21 -2.92217 0.00003 0.00000 -0.09214 -0.09302 -3.01519 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09444 -0.00001 0.00000 0.00856 0.00870 2.10314 D24 -2.17968 0.00000 0.00000 0.02231 0.02165 -2.15803 D25 2.17968 0.00000 0.00000 -0.02231 -0.02165 2.15803 D26 -2.00906 -0.00001 0.00000 -0.01375 -0.01295 -2.02201 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09444 0.00001 0.00000 -0.00856 -0.00870 -2.10314 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00906 0.00001 0.00000 0.01375 0.01295 2.02201 D31 1.11769 -0.00001 0.00000 0.07202 0.07179 1.18948 D32 -1.64161 -0.00006 0.00000 0.02721 0.02699 -1.61462 D33 -0.60172 0.00001 0.00000 0.13696 0.13782 -0.46390 D34 2.92217 -0.00003 0.00000 0.09214 0.09302 3.01519 D35 3.08028 0.00009 0.00000 -0.00889 -0.00961 3.07068 D36 0.32099 0.00004 0.00000 -0.05370 -0.05441 0.26658 D37 -1.11726 0.00003 0.00000 -0.08830 -0.08835 -1.20561 D38 0.60014 -0.00003 0.00000 -0.10854 -0.10849 0.49165 D39 -3.08060 -0.00003 0.00000 -0.08250 -0.08248 3.12010 D40 1.64203 0.00007 0.00000 -0.04359 -0.04364 1.59839 D41 -2.92375 0.00001 0.00000 -0.06384 -0.06378 -2.98753 D42 -0.32131 0.00001 0.00000 -0.03779 -0.03777 -0.35908 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.118092 0.001800 NO RMS Displacement 0.033450 0.001200 NO Predicted change in Energy=-4.775269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686932 2.742318 -0.028183 2 6 0 -1.415360 1.555793 0.030839 3 6 0 -0.929707 0.396294 0.603786 4 6 0 0.755786 -0.141774 -0.915839 5 6 0 0.624473 0.904607 -1.808255 6 6 0 0.932109 2.225464 -1.487896 7 1 0 -1.125522 3.631177 -0.473063 8 1 0 -2.252120 1.452977 -0.661680 9 1 0 -0.024726 0.741915 -2.669879 10 1 0 1.687735 2.414005 -0.730534 11 1 0 0.829061 3.007205 -2.235298 12 1 0 0.055527 2.935063 0.741050 13 1 0 -1.509240 -0.520787 0.567209 14 1 0 -0.179760 0.447038 1.385900 15 1 0 1.475859 -0.081493 -0.106791 16 1 0 0.441340 -1.143481 -1.191416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393533 0.000000 3 C 2.441753 1.381508 0.000000 4 C 3.344751 2.914070 2.332309 0.000000 5 C 2.875000 2.822628 2.914070 1.381508 0.000000 6 C 2.240355 2.875000 3.344751 2.441753 1.393533 7 H 1.086439 2.155259 3.415028 4.239166 3.504198 8 H 2.124508 1.091019 2.113471 3.413990 3.144859 9 H 3.379155 3.144859 3.413990 2.113471 1.091019 10 H 2.498024 3.308385 3.564067 2.726697 2.137824 11 H 2.690680 3.504198 4.239166 3.415028 2.155259 12 H 1.086331 2.137824 2.726697 3.564067 3.308385 13 H 3.417388 2.146786 1.085465 2.733757 3.496758 14 H 2.743204 2.142950 1.084757 2.553419 3.325476 15 H 3.557774 3.325476 2.553419 1.084757 2.142950 16 H 4.210171 3.496758 2.733757 1.085465 2.146786 6 7 8 9 10 6 C 0.000000 7 H 2.690680 0.000000 8 H 3.379155 2.459544 0.000000 9 H 2.124508 3.792833 3.082167 0.000000 10 H 1.086331 3.076071 4.055956 3.080498 0.000000 11 H 1.086439 2.704664 3.792833 2.459544 1.831263 12 H 2.498024 1.831263 3.080498 4.055956 2.258575 13 H 4.210171 4.297466 2.440857 3.778483 4.529657 14 H 3.557774 3.806435 3.082073 4.069438 3.440318 15 H 2.743204 4.548105 4.069438 3.082073 2.580980 16 H 3.417388 5.076262 3.778483 2.440857 3.797581 11 12 13 14 15 11 H 0.000000 12 H 3.076071 0.000000 13 H 5.076262 3.797581 0.000000 14 H 4.548105 2.580980 1.836970 0.000000 15 H 3.806435 3.440318 3.091613 2.290970 0.000000 16 H 4.297466 4.529657 2.699124 3.091613 1.836970 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181758 1.221882 1.120178 2 6 0 -0.420573 -0.000562 1.411314 3 6 0 0.181758 -1.219438 1.166154 4 6 0 0.181758 -1.219438 -1.166154 5 6 0 -0.420573 -0.000562 -1.411314 6 6 0 0.181758 1.221882 -1.120178 7 1 0 -0.329514 2.151965 1.352332 8 1 0 -1.503847 -0.000864 1.541084 9 1 0 -1.503847 -0.000864 -1.541084 10 1 0 1.266388 1.281981 -1.129287 11 1 0 -0.329514 2.151965 -1.352332 12 1 0 1.266388 1.281981 1.129287 13 1 0 -0.354090 -2.145430 1.349562 14 1 0 1.263400 -1.298946 1.145485 15 1 0 1.263400 -1.298946 -1.145485 16 1 0 -0.354090 -2.145430 -1.349562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4272615 3.4800572 2.2485002 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2666712224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.05D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000975 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542500532 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0101 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 0.007278004 0.000455723 -0.004137357 2 6 -0.004201302 -0.002370347 0.002181982 3 6 -0.001110148 0.000523788 -0.001589391 4 6 -0.001272696 0.000575679 -0.001442839 5 6 0.001451429 -0.004174896 -0.002914469 6 6 -0.004068198 0.004077827 0.006092277 7 1 0.000415997 -0.000319905 -0.000848237 8 1 -0.001269922 0.000553059 0.001287749 9 1 0.001453634 -0.000316395 -0.001167784 10 1 0.001412630 0.000491412 -0.000909478 11 1 -0.000923987 0.000107865 0.000359880 12 1 -0.000755488 0.001183551 0.001045278 13 1 -0.000233996 -0.000254180 0.000617457 14 1 0.000348459 0.000077757 0.001017326 15 1 0.000968453 -0.000120167 0.000458345 16 1 0.000507131 -0.000490774 -0.000050737 ------------------------------------------------------------------- Cartesian Forces: Max 0.007278004 RMS 0.002156938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004101019 RMS 0.001061395 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05679 0.00574 0.00889 0.01478 0.01960 Eigenvalues --- 0.02489 0.03078 0.03828 0.05144 0.05360 Eigenvalues --- 0.06000 0.06139 0.06332 0.06668 0.06679 Eigenvalues --- 0.07837 0.07927 0.08128 0.08227 0.08744 Eigenvalues --- 0.08781 0.09399 0.14179 0.15174 0.15217 Eigenvalues --- 0.15260 0.19046 0.28822 0.34419 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34465 0.34598 0.36910 0.38739 0.39447 Eigenvalues --- 0.40813 0.455421000.000001000.000001000.00000 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: R7 R2 D41 D6 D5 1 0.61329 -0.54185 0.15793 -0.15793 -0.13112 D38 R5 R10 R13 R1 1 0.13112 -0.12427 -0.12427 0.12041 0.12041 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05461 0.12041 0.00668 -0.05679 2 R2 -0.57471 -0.54185 0.00000 0.00574 3 R3 0.00442 0.00031 -0.00399 0.00889 4 R4 0.00334 0.00345 0.00000 0.01478 5 R5 -0.05192 -0.12427 0.00000 0.01960 6 R6 0.00004 0.00601 0.00044 0.02489 7 R7 0.59006 0.61329 -0.00080 0.03078 8 R8 -0.00376 -0.00401 0.00000 0.03828 9 R9 -0.00264 -0.00355 0.00000 0.05144 10 R10 -0.05192 -0.12427 0.00074 0.05360 11 R11 -0.00264 -0.00355 0.00001 0.06000 12 R12 -0.00376 -0.00401 0.00000 0.06139 13 R13 0.05461 0.12041 0.00000 0.06332 14 R14 0.00004 0.00601 -0.00055 0.06668 15 R15 0.00334 0.00345 0.00000 0.06679 16 R16 0.00442 0.00031 0.00000 0.07837 17 A1 0.10087 0.11244 -0.00091 0.07927 18 A2 -0.04427 -0.05353 -0.00004 0.08128 19 A3 -0.01282 -0.00236 0.00000 0.08227 20 A4 0.04356 -0.07004 0.00066 0.08744 21 A5 0.01018 0.09209 0.00000 0.08781 22 A6 -0.02046 -0.00840 0.00027 0.09399 23 A7 0.00106 -0.01764 0.00323 0.14179 24 A8 -0.00659 0.01401 0.00000 0.15174 25 A9 0.00780 0.01076 0.00005 0.15217 26 A10 -0.11754 -0.09373 0.00000 0.15260 27 A11 0.03644 0.04753 0.00000 0.19046 28 A12 0.00495 -0.00590 -0.00062 0.28822 29 A13 -0.04085 0.03492 0.00084 0.34419 30 A14 0.01141 -0.08122 0.00000 0.34436 31 A15 0.01571 0.01066 0.00000 0.34436 32 A16 -0.11754 -0.09373 -0.00008 0.34438 33 A17 0.01141 -0.08122 -0.00050 0.34441 34 A18 -0.04085 0.03492 0.00000 0.34441 35 A19 0.00495 -0.00590 0.00000 0.34441 36 A20 0.03644 0.04753 0.00126 0.34465 37 A21 0.01571 0.01066 0.00000 0.34598 38 A22 0.00106 -0.01765 0.00031 0.36910 39 A23 0.00780 0.01076 0.00000 0.38739 40 A24 -0.00659 0.01401 0.00316 0.39447 41 A25 0.10087 0.11244 0.00000 0.40813 42 A26 0.01018 0.09209 0.00348 0.45542 43 A27 0.04356 -0.07004 0.000001000.00000 44 A28 -0.01282 -0.00236 0.000001000.00000 45 A29 -0.04427 -0.05353 0.000001000.00000 46 A30 -0.02046 -0.00840 0.000001000.00000 47 D1 0.07187 0.04109 0.000001000.00000 48 D2 0.06274 0.01428 0.000001000.00000 49 D3 0.17768 0.00907 0.000001000.00000 50 D4 0.16855 -0.01773 0.000001000.00000 51 D5 0.00545 -0.13112 0.000001000.00000 52 D6 -0.00369 -0.15793 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00244 -0.03520 0.000001000.00000 55 D9 0.01115 -0.04126 0.000001000.00000 56 D10 -0.01115 0.04126 0.000001000.00000 57 D11 -0.01359 0.00606 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00244 0.03520 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01359 -0.00606 0.000001000.00000 62 D16 0.03808 0.06288 0.000001000.00000 63 D17 0.15365 0.06567 0.000001000.00000 64 D18 -0.01768 -0.09035 0.000001000.00000 65 D19 0.04463 0.09027 0.000001000.00000 66 D20 0.16020 0.09305 0.000001000.00000 67 D21 -0.01113 -0.06297 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00258 -0.02999 0.000001000.00000 70 D24 0.01294 -0.03172 0.000001000.00000 71 D25 -0.01294 0.03172 0.000001000.00000 72 D26 -0.01551 0.00173 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00258 0.02999 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01551 -0.00173 0.000001000.00000 77 D31 -0.03808 -0.06288 0.000001000.00000 78 D32 -0.04463 -0.09027 0.000001000.00000 79 D33 0.01768 0.09035 0.000001000.00000 80 D34 0.01113 0.06297 0.000001000.00000 81 D35 -0.15365 -0.06567 0.000001000.00000 82 D36 -0.16020 -0.09305 0.000001000.00000 83 D37 -0.07187 -0.04109 0.000001000.00000 84 D38 -0.00545 0.13112 0.000001000.00000 85 D39 -0.17768 -0.00907 0.000001000.00000 86 D40 -0.06274 -0.01428 0.000001000.00000 87 D41 0.00369 0.15793 0.000001000.00000 88 D42 -0.16855 0.01773 0.000001000.00000 RFO step: Lambda0=7.753112108D-04 Lambda=-1.69462175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02670756 RMS(Int)= 0.00193939 Iteration 2 RMS(Cart)= 0.00245426 RMS(Int)= 0.00065462 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00065462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065462 ClnCor: largest displacement from symmetrization is 9.99D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 0.00410 0.00000 -0.00118 -0.00116 2.63224 R2 4.23366 -0.00392 0.00000 -0.04869 -0.04861 4.18505 R3 2.05307 -0.00008 0.00000 0.00086 0.00086 2.05394 R4 2.05287 0.00044 0.00000 0.00102 0.00102 2.05389 R5 2.61067 -0.00005 0.00000 0.02166 0.02164 2.63231 R6 2.06173 0.00010 0.00000 0.00026 0.00026 2.06199 R7 4.40743 0.00327 0.00000 -0.21507 -0.21515 4.19227 R8 2.05123 0.00032 0.00000 0.00266 0.00266 2.05389 R9 2.04989 0.00098 0.00000 0.00388 0.00388 2.05377 R10 2.61067 -0.00005 0.00000 0.02166 0.02164 2.63231 R11 2.04989 0.00098 0.00000 0.00388 0.00388 2.05377 R12 2.05123 0.00032 0.00000 0.00266 0.00266 2.05389 R13 2.63340 0.00410 0.00000 -0.00118 -0.00116 2.63224 R14 2.06173 0.00010 0.00000 0.00026 0.00026 2.06199 R15 2.05287 0.00044 0.00000 0.00102 0.00102 2.05389 R16 2.05307 -0.00008 0.00000 0.00086 0.00086 2.05394 A1 1.78127 0.00145 0.00000 0.02027 0.02037 1.80164 A2 2.09778 -0.00040 0.00000 -0.00549 -0.00555 2.09224 A3 2.06955 0.00017 0.00000 0.00467 0.00458 2.07414 A4 1.78614 -0.00068 0.00000 -0.00357 -0.00362 1.78252 A5 1.57918 -0.00009 0.00000 -0.00121 -0.00131 1.57787 A6 2.00502 -0.00012 0.00000 -0.00713 -0.00715 1.99787 A7 2.15128 -0.00164 0.00000 -0.01646 -0.01669 2.13460 A8 2.04233 0.00074 0.00000 0.00242 0.00217 2.04450 A9 2.04178 0.00073 0.00000 0.00288 0.00264 2.04442 A10 1.74920 0.00040 0.00000 0.05110 0.05102 1.80022 A11 2.10301 0.00005 0.00000 -0.01004 -0.01271 2.09030 A12 2.09762 -0.00017 0.00000 -0.01594 -0.01825 2.07937 A13 1.74058 0.00081 0.00000 0.03141 0.03146 1.77203 A14 1.55174 -0.00064 0.00000 0.02654 0.02702 1.57876 A15 2.01854 -0.00012 0.00000 -0.01612 -0.01804 2.00050 A16 1.74920 0.00040 0.00000 0.05110 0.05102 1.80022 A17 1.55174 -0.00064 0.00000 0.02654 0.02702 1.57876 A18 1.74058 0.00081 0.00000 0.03141 0.03146 1.77203 A19 2.09762 -0.00017 0.00000 -0.01594 -0.01825 2.07937 A20 2.10301 0.00005 0.00000 -0.01004 -0.01271 2.09030 A21 2.01854 -0.00012 0.00000 -0.01612 -0.01804 2.00050 A22 2.15128 -0.00164 0.00000 -0.01646 -0.01669 2.13460 A23 2.04178 0.00073 0.00000 0.00288 0.00264 2.04442 A24 2.04233 0.00074 0.00000 0.00242 0.00217 2.04450 A25 1.78127 0.00145 0.00000 0.02027 0.02037 1.80164 A26 1.57918 -0.00009 0.00000 -0.00121 -0.00131 1.57787 A27 1.78614 -0.00068 0.00000 -0.00357 -0.00362 1.78252 A28 2.06955 0.00017 0.00000 0.00467 0.00458 2.07414 A29 2.09778 -0.00040 0.00000 -0.00549 -0.00555 2.09224 A30 2.00502 -0.00012 0.00000 -0.00713 -0.00715 1.99787 D1 1.20561 -0.00086 0.00000 -0.07384 -0.07376 1.13185 D2 -1.59839 -0.00045 0.00000 -0.03644 -0.03639 -1.63479 D3 -3.12010 -0.00086 0.00000 -0.06636 -0.06633 3.09675 D4 0.35908 -0.00044 0.00000 -0.02896 -0.02897 0.33011 D5 -0.49165 -0.00164 0.00000 -0.08543 -0.08545 -0.57710 D6 2.98753 -0.00123 0.00000 -0.04803 -0.04808 2.93945 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08396 -0.00034 0.00000 -0.00715 -0.00717 -2.09114 D9 2.18116 -0.00012 0.00000 0.00090 0.00090 2.18207 D10 -2.18116 0.00012 0.00000 -0.00090 -0.00090 -2.18207 D11 2.01806 -0.00022 0.00000 -0.00805 -0.00808 2.00998 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08396 0.00034 0.00000 0.00715 0.00717 2.09114 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01806 0.00022 0.00000 0.00805 0.00808 -2.00998 D16 -1.18948 0.00142 0.00000 0.05823 0.05834 -1.13114 D17 -3.07068 0.00014 0.00000 -0.01087 -0.01029 -3.08097 D18 0.46390 0.00087 0.00000 0.11647 0.11577 0.57967 D19 1.61462 0.00101 0.00000 0.02076 0.02089 1.63551 D20 -0.26658 -0.00028 0.00000 -0.04834 -0.04773 -0.31431 D21 -3.01519 0.00045 0.00000 0.07900 0.07832 -2.93687 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10314 -0.00027 0.00000 -0.00670 -0.00654 2.09660 D24 -2.15803 -0.00045 0.00000 -0.01633 -0.01678 -2.17481 D25 2.15803 0.00045 0.00000 0.01633 0.01678 2.17481 D26 -2.02201 0.00018 0.00000 0.00963 0.01024 -2.01177 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10314 0.00027 0.00000 0.00670 0.00654 -2.09660 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02201 -0.00018 0.00000 -0.00963 -0.01024 2.01177 D31 1.18948 -0.00142 0.00000 -0.05823 -0.05834 1.13114 D32 -1.61462 -0.00101 0.00000 -0.02076 -0.02089 -1.63551 D33 -0.46390 -0.00087 0.00000 -0.11647 -0.11577 -0.57967 D34 3.01519 -0.00045 0.00000 -0.07900 -0.07832 2.93687 D35 3.07068 -0.00014 0.00000 0.01087 0.01029 3.08097 D36 0.26658 0.00028 0.00000 0.04834 0.04773 0.31431 D37 -1.20561 0.00086 0.00000 0.07384 0.07376 -1.13185 D38 0.49165 0.00164 0.00000 0.08543 0.08545 0.57710 D39 3.12010 0.00086 0.00000 0.06636 0.06633 -3.09675 D40 1.59839 0.00045 0.00000 0.03644 0.03639 1.63479 D41 -2.98753 0.00123 0.00000 0.04803 0.04808 -2.93945 D42 -0.35908 0.00044 0.00000 0.02896 0.02897 -0.33011 Item Value Threshold Converged? Maximum Force 0.004101 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.097085 0.001800 NO RMS Displacement 0.027522 0.001200 NO Predicted change in Energy=-5.806765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678831 2.736409 -0.036847 2 6 0 -1.421892 1.561035 0.044289 3 6 0 -0.893652 0.380643 0.561947 4 6 0 0.709561 -0.131159 -0.883496 5 6 0 0.639178 0.903070 -1.813953 6 6 0 0.921619 2.225489 -1.479799 7 1 0 -1.116770 3.623869 -0.486255 8 1 0 -2.286393 1.472118 -0.615523 9 1 0 0.026649 0.733714 -2.700940 10 1 0 1.677107 2.425480 -0.724463 11 1 0 0.813813 3.007559 -2.226851 12 1 0 0.065543 2.939948 0.728508 13 1 0 -1.491328 -0.527108 0.553879 14 1 0 -0.163841 0.435098 1.365417 15 1 0 1.451879 -0.080697 -0.091302 16 1 0 0.425881 -1.139148 -1.174659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392919 0.000000 3 C 2.440150 1.392958 0.000000 4 C 3.296573 2.875308 2.218455 0.000000 5 C 2.873392 2.852015 2.875308 1.392958 0.000000 6 C 2.214630 2.873392 3.296573 2.440150 1.392919 7 H 1.086896 2.151710 3.415702 4.194463 3.499840 8 H 2.125453 1.091156 2.125436 3.408526 3.212322 9 H 3.406740 3.212322 3.408526 2.125436 1.091156 10 H 2.473850 3.307875 3.527749 2.738218 2.140564 11 H 2.664137 3.499840 4.194463 3.415702 2.151710 12 H 1.086872 2.140564 2.738218 3.527749 3.307875 13 H 3.414623 2.150546 1.086873 2.658333 3.491574 14 H 2.743646 2.143783 1.086809 2.478122 3.312436 15 H 3.532560 3.312436 2.478122 1.086809 2.143783 16 H 4.187475 3.491574 2.658333 1.086873 2.150546 6 7 8 9 10 6 C 0.000000 7 H 2.664137 0.000000 8 H 3.406740 2.452501 0.000000 9 H 2.125453 3.816442 3.200683 0.000000 10 H 1.086872 3.049365 4.078002 3.080998 0.000000 11 H 1.086896 2.671453 3.816442 2.452501 1.827911 12 H 2.473850 1.827911 3.080998 4.078002 2.230009 13 H 4.187475 4.295670 2.448782 3.806281 4.515630 14 H 3.532560 3.808546 3.082979 4.081755 3.423202 15 H 2.743646 4.525235 4.081755 3.082979 2.594715 16 H 3.414623 5.053712 3.806281 2.448782 3.804579 11 12 13 14 15 11 H 0.000000 12 H 3.049365 0.000000 13 H 5.053712 3.804579 0.000000 14 H 4.525235 2.594715 1.829386 0.000000 15 H 3.808546 3.423202 3.045983 2.235761 0.000000 16 H 4.295670 4.515630 2.652947 3.045983 1.829386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178070 1.220173 1.107315 2 6 0 -0.414162 0.000370 1.426007 3 6 0 0.178070 -1.219976 1.109227 4 6 0 0.178070 -1.219976 -1.109227 5 6 0 -0.414162 0.000370 -1.426007 6 6 0 0.178070 1.220173 -1.107315 7 1 0 -0.338391 2.148849 1.335727 8 1 0 -1.491301 0.000469 1.600341 9 1 0 -1.491301 0.000469 -1.600341 10 1 0 1.262377 1.294399 -1.115005 11 1 0 -0.338391 2.148849 -1.335727 12 1 0 1.262377 1.294399 1.115005 13 1 0 -0.346420 -2.146803 1.326473 14 1 0 1.261871 -1.300314 1.117881 15 1 0 1.261871 -1.300314 -1.117881 16 1 0 -0.346420 -2.146803 -1.326473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4392115 3.5564850 2.2772527 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0218715538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000632 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543062005 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0102 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 0.000489823 -0.000080351 -0.000004443 2 6 0.000135274 -0.000379491 0.000421965 3 6 -0.000171102 0.000207823 -0.000857063 4 6 -0.000730200 0.000386306 -0.000352985 5 6 0.000264813 -0.000420844 0.000305174 6 6 -0.000052778 0.000092866 0.000484761 7 1 0.000093134 -0.000127491 -0.000327967 8 1 -0.000245597 0.000081101 0.000389186 9 1 0.000404478 -0.000126426 -0.000196915 10 1 0.000149241 0.000103989 -0.000160886 11 1 -0.000355509 0.000015732 0.000076525 12 1 -0.000123478 0.000191050 0.000084995 13 1 -0.000000478 0.000032005 0.000234217 14 1 -0.000149092 0.000066260 0.000033430 15 1 0.000060212 -0.000000557 -0.000155276 16 1 0.000231259 -0.000041974 0.000025284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857063 RMS 0.000280419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549146 RMS 0.000151953 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04752 0.00574 0.00921 0.01409 0.01984 Eigenvalues --- 0.02951 0.03204 0.03990 0.04972 0.05191 Eigenvalues --- 0.05605 0.06351 0.06436 0.06550 0.06558 Eigenvalues --- 0.07788 0.07886 0.08102 0.08299 0.08751 Eigenvalues --- 0.08903 0.09689 0.14251 0.14984 0.15013 Eigenvalues --- 0.15820 0.19256 0.28705 0.34425 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34469 0.34598 0.36993 0.38703 0.39364 Eigenvalues --- 0.40823 0.455461000.000001000.000001000.00000 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: R7 R2 D41 D6 D5 1 0.64756 -0.54368 0.13858 -0.13858 -0.12100 D38 R13 R1 R5 R10 1 0.12100 0.11813 0.11813 -0.11697 -0.11697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.11813 0.00056 -0.04752 2 R2 -0.58299 -0.54368 0.00000 0.00574 3 R3 0.00413 0.00115 -0.00077 0.00921 4 R4 0.00304 0.00425 0.00000 0.01409 5 R5 -0.05298 -0.11697 0.00000 0.01984 6 R6 0.00000 0.00429 0.00001 0.02951 7 R7 0.58473 0.64756 -0.00032 0.03204 8 R8 -0.00408 -0.00268 0.00000 0.03990 9 R9 -0.00299 -0.00135 -0.00003 0.04972 10 R10 -0.05298 -0.11697 0.00000 0.05191 11 R11 -0.00299 -0.00135 -0.00005 0.05605 12 R12 -0.00408 -0.00268 0.00000 0.06351 13 R13 0.05316 0.11813 0.00000 0.06436 14 R14 0.00000 0.00429 0.00000 0.06550 15 R15 0.00304 0.00425 -0.00027 0.06558 16 R16 0.00413 0.00115 0.00000 0.07788 17 A1 0.10844 0.11592 0.00008 0.07886 18 A2 -0.04582 -0.05723 -0.00016 0.08102 19 A3 -0.01334 -0.01527 0.00000 0.08299 20 A4 0.04337 -0.02317 0.00000 0.08751 21 A5 0.00101 0.07810 -0.00007 0.08903 22 A6 -0.02063 -0.01380 0.00012 0.09689 23 A7 0.00018 -0.00668 0.00043 0.14251 24 A8 -0.00644 0.00720 0.00000 0.14984 25 A9 0.00650 0.00491 0.00016 0.15013 26 A10 -0.10992 -0.09556 0.00000 0.15820 27 A11 0.04460 0.03937 0.00000 0.19256 28 A12 0.01294 0.00816 0.00002 0.28705 29 A13 -0.04351 0.04703 -0.00010 0.34425 30 A14 0.00096 -0.07029 0.00000 0.34436 31 A15 0.02019 0.01117 0.00000 0.34436 32 A16 -0.10992 -0.09556 0.00004 0.34438 33 A17 0.00096 -0.07029 0.00000 0.34441 34 A18 -0.04351 0.04703 0.00000 0.34441 35 A19 0.01294 0.00816 0.00003 0.34442 36 A20 0.04460 0.03937 -0.00005 0.34469 37 A21 0.02019 0.01117 0.00000 0.34598 38 A22 0.00018 -0.00668 0.00022 0.36993 39 A23 0.00650 0.00491 0.00000 0.38703 40 A24 -0.00644 0.00720 0.00057 0.39364 41 A25 0.10844 0.11592 0.00000 0.40823 42 A26 0.00101 0.07810 -0.00055 0.45546 43 A27 0.04337 -0.02317 0.000001000.00000 44 A28 -0.01334 -0.01527 0.000001000.00000 45 A29 -0.04582 -0.05723 0.000001000.00000 46 A30 -0.02063 -0.01380 0.000001000.00000 47 D1 0.05591 0.03491 0.000001000.00000 48 D2 0.05388 0.01733 0.000001000.00000 49 D3 0.16577 0.06106 0.000001000.00000 50 D4 0.16375 0.04348 0.000001000.00000 51 D5 -0.00494 -0.12100 0.000001000.00000 52 D6 -0.00696 -0.13858 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00193 -0.02219 0.000001000.00000 55 D9 0.01433 -0.02429 0.000001000.00000 56 D10 -0.01433 0.02429 0.000001000.00000 57 D11 -0.01626 0.00209 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00193 0.02219 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01626 -0.00209 0.000001000.00000 62 D16 0.05296 0.07053 0.000001000.00000 63 D17 0.16377 0.06071 0.000001000.00000 64 D18 -0.00734 -0.06731 0.000001000.00000 65 D19 0.05238 0.08856 0.000001000.00000 66 D20 0.16319 0.07874 0.000001000.00000 67 D21 -0.00792 -0.04927 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00223 -0.02467 0.000001000.00000 70 D24 0.01413 -0.02439 0.000001000.00000 71 D25 -0.01413 0.02439 0.000001000.00000 72 D26 -0.01636 -0.00028 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00223 0.02467 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01636 0.00028 0.000001000.00000 77 D31 -0.05296 -0.07053 0.000001000.00000 78 D32 -0.05238 -0.08856 0.000001000.00000 79 D33 0.00734 0.06731 0.000001000.00000 80 D34 0.00792 0.04927 0.000001000.00000 81 D35 -0.16377 -0.06071 0.000001000.00000 82 D36 -0.16319 -0.07874 0.000001000.00000 83 D37 -0.05591 -0.03491 0.000001000.00000 84 D38 0.00494 0.12100 0.000001000.00000 85 D39 -0.16577 -0.06106 0.000001000.00000 86 D40 -0.05388 -0.01733 0.000001000.00000 87 D41 0.00696 0.13858 0.000001000.00000 88 D42 -0.16375 -0.04348 0.000001000.00000 RFO step: Lambda0=6.644173780D-06 Lambda=-7.20940431D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617410 RMS(Int)= 0.00004662 Iteration 2 RMS(Cart)= 0.00005503 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002664 ClnCor: largest displacement from symmetrization is 7.93D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00019 0.00000 0.00024 0.00024 2.63247 R2 4.18505 -0.00026 0.00000 -0.01994 -0.01995 4.16510 R3 2.05394 -0.00001 0.00000 0.00023 0.00023 2.05416 R4 2.05389 0.00001 0.00000 0.00007 0.00007 2.05396 R5 2.63231 -0.00055 0.00000 0.00130 0.00130 2.63361 R6 2.06199 -0.00005 0.00000 0.00005 0.00005 2.06204 R7 4.19227 0.00022 0.00000 -0.03885 -0.03885 4.15342 R8 2.05389 -0.00003 0.00000 0.00022 0.00022 2.05411 R9 2.05377 -0.00007 0.00000 -0.00005 -0.00005 2.05373 R10 2.63231 -0.00055 0.00000 0.00130 0.00130 2.63361 R11 2.05377 -0.00007 0.00000 -0.00005 -0.00005 2.05373 R12 2.05389 -0.00003 0.00000 0.00022 0.00022 2.05411 R13 2.63224 0.00019 0.00000 0.00024 0.00024 2.63247 R14 2.06199 -0.00005 0.00000 0.00005 0.00005 2.06204 R15 2.05389 0.00001 0.00000 0.00007 0.00007 2.05396 R16 2.05394 -0.00001 0.00000 0.00023 0.00023 2.05416 A1 1.80164 0.00013 0.00000 0.00543 0.00542 1.80706 A2 2.09224 -0.00007 0.00000 -0.00260 -0.00260 2.08964 A3 2.07414 0.00009 0.00000 0.00148 0.00147 2.07561 A4 1.78252 -0.00011 0.00000 -0.00239 -0.00238 1.78014 A5 1.57787 -0.00006 0.00000 0.00188 0.00187 1.57974 A6 1.99787 0.00001 0.00000 -0.00136 -0.00137 1.99651 A7 2.13460 -0.00006 0.00000 -0.00281 -0.00282 2.13178 A8 2.04450 0.00010 0.00000 0.00090 0.00090 2.04540 A9 2.04442 -0.00005 0.00000 0.00004 0.00004 2.04445 A10 1.80022 0.00010 0.00000 0.00902 0.00902 1.80924 A11 2.09030 0.00004 0.00000 -0.00139 -0.00151 2.08879 A12 2.07937 -0.00011 0.00000 -0.00542 -0.00549 2.07388 A13 1.77203 0.00017 0.00000 0.00791 0.00790 1.77993 A14 1.57876 -0.00007 0.00000 0.00459 0.00462 1.58338 A15 2.00050 -0.00003 0.00000 -0.00423 -0.00431 1.99620 A16 1.80022 0.00010 0.00000 0.00902 0.00902 1.80924 A17 1.57876 -0.00007 0.00000 0.00459 0.00462 1.58338 A18 1.77203 0.00017 0.00000 0.00791 0.00790 1.77993 A19 2.07937 -0.00011 0.00000 -0.00542 -0.00549 2.07388 A20 2.09030 0.00004 0.00000 -0.00139 -0.00151 2.08879 A21 2.00050 -0.00003 0.00000 -0.00423 -0.00431 1.99620 A22 2.13460 -0.00006 0.00000 -0.00281 -0.00282 2.13178 A23 2.04442 -0.00005 0.00000 0.00004 0.00004 2.04445 A24 2.04450 0.00010 0.00000 0.00090 0.00090 2.04540 A25 1.80164 0.00013 0.00000 0.00543 0.00542 1.80706 A26 1.57787 -0.00006 0.00000 0.00188 0.00187 1.57974 A27 1.78252 -0.00011 0.00000 -0.00239 -0.00238 1.78014 A28 2.07414 0.00009 0.00000 0.00148 0.00147 2.07561 A29 2.09224 -0.00007 0.00000 -0.00260 -0.00260 2.08964 A30 1.99787 0.00001 0.00000 -0.00136 -0.00137 1.99651 D1 1.13185 -0.00020 0.00000 -0.01463 -0.01463 1.11722 D2 -1.63479 -0.00016 0.00000 -0.00904 -0.00904 -1.64383 D3 3.09675 -0.00028 0.00000 -0.01500 -0.01501 3.08174 D4 0.33011 -0.00025 0.00000 -0.00942 -0.00942 0.32069 D5 -0.57710 -0.00023 0.00000 -0.02052 -0.02052 -0.59762 D6 2.93945 -0.00019 0.00000 -0.01493 -0.01494 2.92451 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09114 -0.00009 0.00000 -0.00283 -0.00284 -2.09397 D9 2.18207 -0.00007 0.00000 -0.00162 -0.00162 2.18044 D10 -2.18207 0.00007 0.00000 0.00162 0.00162 -2.18044 D11 2.00998 -0.00002 0.00000 -0.00121 -0.00122 2.00877 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09114 0.00009 0.00000 0.00283 0.00284 2.09397 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00998 0.00002 0.00000 0.00121 0.00122 -2.00877 D16 -1.13114 0.00021 0.00000 0.01283 0.01284 -1.11830 D17 -3.08097 -0.00009 0.00000 -0.00276 -0.00273 -3.08370 D18 0.57967 0.00015 0.00000 0.02195 0.02192 0.60159 D19 1.63551 0.00020 0.00000 0.00743 0.00743 1.64294 D20 -0.31431 -0.00009 0.00000 -0.00816 -0.00814 -0.32245 D21 -2.93687 0.00015 0.00000 0.01655 0.01651 -2.92035 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09660 -0.00012 0.00000 -0.00305 -0.00306 2.09355 D24 -2.17481 -0.00015 0.00000 -0.00551 -0.00553 -2.18034 D25 2.17481 0.00015 0.00000 0.00551 0.00553 2.18034 D26 -2.01177 0.00003 0.00000 0.00245 0.00248 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09660 0.00012 0.00000 0.00305 0.00306 -2.09355 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01177 -0.00003 0.00000 -0.00245 -0.00248 2.00930 D31 1.13114 -0.00021 0.00000 -0.01283 -0.01284 1.11830 D32 -1.63551 -0.00020 0.00000 -0.00743 -0.00743 -1.64294 D33 -0.57967 -0.00015 0.00000 -0.02195 -0.02192 -0.60159 D34 2.93687 -0.00015 0.00000 -0.01655 -0.01651 2.92035 D35 3.08097 0.00009 0.00000 0.00276 0.00273 3.08370 D36 0.31431 0.00009 0.00000 0.00816 0.00814 0.32245 D37 -1.13185 0.00020 0.00000 0.01463 0.01463 -1.11722 D38 0.57710 0.00023 0.00000 0.02052 0.02052 0.59762 D39 -3.09675 0.00028 0.00000 0.01500 0.01501 -3.08174 D40 1.63479 0.00016 0.00000 0.00904 0.00904 1.64383 D41 -2.93945 0.00019 0.00000 0.01493 0.01494 -2.92451 D42 -0.33011 0.00025 0.00000 0.00942 0.00942 -0.32069 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.023509 0.001800 NO RMS Displacement 0.006179 0.001200 NO Predicted change in Energy=-3.291299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674745 2.734098 -0.039596 2 6 0 -1.421945 1.561611 0.047252 3 6 0 -0.888050 0.377938 0.553342 4 6 0 0.700307 -0.129121 -0.878706 5 6 0 0.642163 0.902676 -1.813729 6 6 0 0.918077 2.225613 -1.475671 7 1 0 -1.112651 3.620053 -0.492285 8 1 0 -2.293242 1.476167 -0.604070 9 1 0 0.039090 0.731605 -2.706879 10 1 0 1.675200 2.428851 -0.722793 11 1 0 0.806678 3.007336 -2.222735 12 1 0 0.068325 2.941822 0.725952 13 1 0 -1.489734 -0.527334 0.552881 14 1 0 -0.161931 0.433446 1.360046 15 1 0 1.446186 -0.079921 -0.089818 16 1 0 0.424795 -1.138519 -1.173242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393045 0.000000 3 C 2.438968 1.393648 0.000000 4 C 3.285254 2.867041 2.197895 0.000000 5 C 2.869826 2.856220 2.867041 1.393648 0.000000 6 C 2.204076 2.869826 3.285254 2.438968 1.393045 7 H 1.087017 2.150336 3.413955 4.182396 3.494242 8 H 2.126159 1.091182 2.126093 3.407889 3.226262 9 H 3.410855 3.226262 3.407889 2.126093 1.091182 10 H 2.466207 3.307172 3.522075 2.741887 2.141616 11 H 2.652427 3.494242 4.182396 3.413955 2.150336 12 H 1.086907 2.141616 2.741887 3.522075 3.307172 13 H 3.413528 2.150337 1.086988 2.646562 3.491526 14 H 2.741346 2.140986 1.086785 2.464132 3.307506 15 H 3.524142 3.307506 2.464132 1.086785 2.140986 16 H 4.182260 3.491526 2.646562 1.086988 2.150337 6 7 8 9 10 6 C 0.000000 7 H 2.652427 0.000000 8 H 3.410855 2.450008 0.000000 9 H 2.126159 3.817599 3.227375 0.000000 10 H 1.086907 3.040430 4.082920 3.081249 0.000000 11 H 1.087017 2.655881 3.817599 2.450008 1.827239 12 H 2.466207 1.827239 3.081249 4.082920 2.223522 13 H 4.182260 4.293645 2.449117 3.814218 4.514774 14 H 3.524142 3.806503 3.080179 4.082791 3.419782 15 H 2.741346 4.516573 4.082791 3.080179 2.597507 16 H 3.413528 5.046925 3.814218 2.449117 3.806907 11 12 13 14 15 11 H 0.000000 12 H 3.040430 0.000000 13 H 5.046925 3.806907 0.000000 14 H 4.516573 2.597507 1.826931 0.000000 15 H 3.806503 3.419782 3.038563 2.225240 0.000000 16 H 4.293645 4.514774 2.649239 3.038563 1.826931 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370988 1.175117 1.102038 2 6 0 -0.370988 -0.179229 1.428110 3 6 0 0.689740 -1.021109 1.098948 4 6 0 0.689740 -1.021109 -1.098948 5 6 0 -0.370988 -0.179229 -1.428110 6 6 0 -0.370988 1.175117 -1.102038 7 1 0 -1.242721 1.783930 1.327940 8 1 0 -1.338978 -0.647453 1.613687 9 1 0 -1.338978 -0.647453 -1.613687 10 1 0 0.570492 1.718153 -1.111761 11 1 0 -1.242721 1.783930 -1.327940 12 1 0 0.570492 1.718153 1.111761 13 1 0 0.624565 -2.082414 1.324619 14 1 0 1.700056 -0.620890 1.112620 15 1 0 1.700056 -0.620890 -1.112620 16 1 0 0.624565 -2.082414 -1.324619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457441 3.5760945 2.2850388 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2791799872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974715 0.000000 0.000000 -0.223453 Ang= -25.82 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543078708 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0102 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 -0.000352106 0.000123289 0.000214067 2 6 -0.000026533 0.000287703 -0.000169116 3 6 0.000143307 -0.000349212 0.000031847 4 6 -0.000092830 -0.000273829 0.000244745 5 6 -0.000062146 0.000299072 -0.000137008 6 6 0.000258372 -0.000071597 -0.000336335 7 1 0.000012662 -0.000000365 -0.000033218 8 1 0.000046182 0.000089849 0.000005573 9 1 0.000033152 0.000094008 0.000017321 10 1 -0.000026157 -0.000023268 -0.000004368 11 1 -0.000031967 0.000013883 0.000007019 12 1 -0.000010707 -0.000028200 -0.000018297 13 1 -0.000020961 -0.000032105 0.000017628 14 1 0.000107553 -0.000058843 0.000042220 15 1 0.000015351 -0.000029409 0.000125348 16 1 0.000006828 -0.000040977 -0.000007427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352106 RMS 0.000140226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465763 RMS 0.000088844 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04167 0.00574 0.00933 0.01395 0.01987 Eigenvalues --- 0.02263 0.03477 0.03899 0.04018 0.05195 Eigenvalues --- 0.05552 0.06222 0.06337 0.06446 0.06597 Eigenvalues --- 0.07785 0.07924 0.07958 0.08318 0.08761 Eigenvalues --- 0.08949 0.09609 0.11247 0.14955 0.15033 Eigenvalues --- 0.15933 0.19303 0.27267 0.34429 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34448 Eigenvalues --- 0.34471 0.34598 0.36400 0.38511 0.38694 Eigenvalues --- 0.40826 0.446411000.000001000.000001000.00000 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: R7 R2 R10 R5 D41 1 0.62706 -0.56032 -0.12230 -0.12230 0.12180 D6 D39 D3 A10 A16 1 -0.12180 -0.10939 0.10939 -0.10896 -0.10896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.10800 -0.00039 -0.04167 2 R2 -0.58454 -0.56032 0.00000 0.00574 3 R3 0.00409 0.00053 0.00010 0.00933 4 R4 0.00300 0.00605 0.00000 0.01395 5 R5 -0.05305 -0.12230 0.00000 0.01987 6 R6 0.00000 0.00958 -0.00006 0.02263 7 R7 0.58350 0.62706 0.00000 0.03477 8 R8 -0.00412 -0.00359 0.00001 0.03899 9 R9 -0.00303 -0.00436 0.00000 0.04018 10 R10 -0.05305 -0.12230 0.00000 0.05195 11 R11 -0.00303 -0.00436 -0.00012 0.05552 12 R12 -0.00412 -0.00359 0.00006 0.06222 13 R13 0.05295 0.10800 0.00000 0.06337 14 R14 0.00000 0.00958 0.00000 0.06446 15 R15 0.00300 0.00605 0.00000 0.06597 16 R16 0.00409 0.00053 0.00000 0.07785 17 A1 0.10963 0.10185 0.00006 0.07924 18 A2 -0.04610 -0.04920 0.00008 0.07958 19 A3 -0.01373 -0.02760 0.00000 0.08318 20 A4 0.04353 -0.00313 0.00000 0.08761 21 A5 -0.00038 0.08763 0.00004 0.08949 22 A6 -0.02080 -0.01871 0.00005 0.09609 23 A7 -0.00005 -0.00820 -0.00001 0.11247 24 A8 -0.00637 0.01531 0.00000 0.14955 25 A9 0.00629 0.00301 0.00013 0.15033 26 A10 -0.10883 -0.10896 0.00000 0.15933 27 A11 0.04629 0.04253 0.00000 0.19303 28 A12 0.01427 0.01437 0.00033 0.27267 29 A13 -0.04369 0.02508 0.00007 0.34429 30 A14 -0.00053 -0.05829 0.00000 0.34436 31 A15 0.02108 0.01746 0.00000 0.34436 32 A16 -0.10883 -0.10896 0.00003 0.34438 33 A17 -0.00053 -0.05829 0.00000 0.34441 34 A18 -0.04369 0.02508 0.00000 0.34441 35 A19 0.01427 0.01437 -0.00010 0.34448 36 A20 0.04629 0.04253 0.00008 0.34471 37 A21 0.02108 0.01746 0.00000 0.34598 38 A22 -0.00005 -0.00820 -0.00027 0.36400 39 A23 0.00629 0.00301 -0.00041 0.38511 40 A24 -0.00637 0.01531 0.00000 0.38694 41 A25 0.10963 0.10185 0.00000 0.40826 42 A26 -0.00038 0.08763 0.00033 0.44641 43 A27 0.04353 -0.00313 0.000001000.00000 44 A28 -0.01373 -0.02760 0.000001000.00000 45 A29 -0.04610 -0.04920 0.000001000.00000 46 A30 -0.02080 -0.01871 0.000001000.00000 47 D1 0.05344 0.06464 0.000001000.00000 48 D2 0.05254 0.03375 0.000001000.00000 49 D3 0.16385 0.10939 0.000001000.00000 50 D4 0.16295 0.07850 0.000001000.00000 51 D5 -0.00670 -0.09091 0.000001000.00000 52 D6 -0.00760 -0.12180 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00198 -0.01132 0.000001000.00000 55 D9 0.01474 -0.01266 0.000001000.00000 56 D10 -0.01474 0.01266 0.000001000.00000 57 D11 -0.01672 0.00135 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00198 0.01132 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01672 -0.00135 0.000001000.00000 62 D16 0.05512 0.04010 0.000001000.00000 63 D17 0.16499 0.06562 0.000001000.00000 64 D18 -0.00536 -0.08902 0.000001000.00000 65 D19 0.05342 0.07350 0.000001000.00000 66 D20 0.16329 0.09902 0.000001000.00000 67 D21 -0.00706 -0.05562 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00212 -0.01866 0.000001000.00000 70 D24 0.01447 -0.01187 0.000001000.00000 71 D25 -0.01447 0.01187 0.000001000.00000 72 D26 -0.01659 -0.00679 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00212 0.01866 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01659 0.00679 0.000001000.00000 77 D31 -0.05512 -0.04010 0.000001000.00000 78 D32 -0.05342 -0.07350 0.000001000.00000 79 D33 0.00536 0.08902 0.000001000.00000 80 D34 0.00706 0.05562 0.000001000.00000 81 D35 -0.16499 -0.06562 0.000001000.00000 82 D36 -0.16329 -0.09902 0.000001000.00000 83 D37 -0.05344 -0.06464 0.000001000.00000 84 D38 0.00670 0.09091 0.000001000.00000 85 D39 -0.16385 -0.10939 0.000001000.00000 86 D40 -0.05254 -0.03375 0.000001000.00000 87 D41 0.00760 0.12180 0.000001000.00000 88 D42 -0.16295 -0.07850 0.000001000.00000 RFO step: Lambda0=3.664083600D-06 Lambda=-3.10441004D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106356 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 -0.00006 0.00000 0.00072 0.00072 2.63320 R2 4.16510 0.00027 0.00000 -0.00049 -0.00049 4.16461 R3 2.05416 0.00001 0.00000 0.00000 0.00000 2.05416 R4 2.05396 -0.00003 0.00000 -0.00001 -0.00001 2.05394 R5 2.63361 0.00047 0.00000 -0.00020 -0.00020 2.63341 R6 2.06204 -0.00005 0.00000 0.00001 0.00001 2.06205 R7 4.15342 -0.00013 0.00000 0.00934 0.00934 4.16276 R8 2.05411 0.00004 0.00000 0.00002 0.00002 2.05413 R9 2.05373 0.00010 0.00000 0.00019 0.00019 2.05392 R10 2.63361 0.00047 0.00000 -0.00020 -0.00020 2.63341 R11 2.05373 0.00010 0.00000 0.00019 0.00019 2.05392 R12 2.05411 0.00004 0.00000 0.00002 0.00002 2.05413 R13 2.63247 -0.00006 0.00000 0.00072 0.00072 2.63320 R14 2.06204 -0.00005 0.00000 0.00001 0.00001 2.06205 R15 2.05396 -0.00003 0.00000 -0.00001 -0.00001 2.05394 R16 2.05416 0.00001 0.00000 0.00000 0.00000 2.05416 A1 1.80706 -0.00005 0.00000 -0.00014 -0.00014 1.80692 A2 2.08964 0.00002 0.00000 -0.00007 -0.00007 2.08957 A3 2.07561 0.00000 0.00000 -0.00033 -0.00033 2.07527 A4 1.78014 0.00002 0.00000 0.00031 0.00031 1.78045 A5 1.57974 0.00000 0.00000 0.00058 0.00058 1.58032 A6 1.99651 0.00001 0.00000 0.00003 0.00003 1.99653 A7 2.13178 0.00016 0.00000 0.00073 0.00073 2.13251 A8 2.04540 -0.00015 0.00000 -0.00038 -0.00039 2.04501 A9 2.04445 0.00000 0.00000 0.00044 0.00044 2.04489 A10 1.80924 -0.00002 0.00000 -0.00198 -0.00198 1.80726 A11 2.08879 0.00000 0.00000 0.00076 0.00076 2.08955 A12 2.07388 0.00005 0.00000 0.00087 0.00086 2.07474 A13 1.77993 0.00001 0.00000 0.00000 0.00000 1.77993 A14 1.58338 -0.00003 0.00000 -0.00213 -0.00213 1.58124 A15 1.99620 -0.00002 0.00000 0.00051 0.00051 1.99671 A16 1.80924 -0.00002 0.00000 -0.00198 -0.00198 1.80726 A17 1.58338 -0.00003 0.00000 -0.00213 -0.00213 1.58124 A18 1.77993 0.00001 0.00000 0.00000 0.00000 1.77993 A19 2.07388 0.00005 0.00000 0.00087 0.00086 2.07474 A20 2.08879 0.00000 0.00000 0.00076 0.00076 2.08955 A21 1.99620 -0.00002 0.00000 0.00051 0.00051 1.99671 A22 2.13178 0.00016 0.00000 0.00073 0.00073 2.13251 A23 2.04445 0.00000 0.00000 0.00044 0.00044 2.04489 A24 2.04540 -0.00015 0.00000 -0.00038 -0.00039 2.04501 A25 1.80706 -0.00005 0.00000 -0.00014 -0.00014 1.80692 A26 1.57974 0.00000 0.00000 0.00058 0.00058 1.58032 A27 1.78014 0.00002 0.00000 0.00031 0.00031 1.78045 A28 2.07561 0.00000 0.00000 -0.00033 -0.00033 2.07527 A29 2.08964 0.00002 0.00000 -0.00007 -0.00007 2.08957 A30 1.99651 0.00001 0.00000 0.00003 0.00003 1.99653 D1 1.11722 -0.00002 0.00000 0.00229 0.00229 1.11951 D2 -1.64383 -0.00004 0.00000 -0.00012 -0.00012 -1.64396 D3 3.08174 -0.00003 0.00000 0.00254 0.00254 3.08429 D4 0.32069 -0.00005 0.00000 0.00013 0.00013 0.32082 D5 -0.59762 0.00002 0.00000 0.00179 0.00179 -0.59584 D6 2.92451 0.00000 0.00000 -0.00063 -0.00063 2.92389 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09397 0.00001 0.00000 0.00020 0.00020 -2.09377 D9 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 D10 -2.18044 0.00000 0.00000 0.00000 0.00000 -2.18044 D11 2.00877 0.00001 0.00000 0.00020 0.00020 2.00897 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09397 -0.00001 0.00000 -0.00020 -0.00020 2.09377 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00877 -0.00001 0.00000 -0.00020 -0.00020 -2.00897 D16 -1.11830 0.00000 0.00000 -0.00137 -0.00137 -1.11967 D17 -3.08370 0.00000 0.00000 -0.00034 -0.00034 -3.08404 D18 0.60159 -0.00004 0.00000 -0.00479 -0.00480 0.59679 D19 1.64294 -0.00001 0.00000 0.00087 0.00087 1.64381 D20 -0.32245 -0.00001 0.00000 0.00190 0.00190 -0.32055 D21 -2.92035 -0.00005 0.00000 -0.00255 -0.00255 -2.92291 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09355 0.00003 0.00000 -0.00002 -0.00002 2.09353 D24 -2.18034 0.00001 0.00000 0.00000 0.00000 -2.18034 D25 2.18034 -0.00001 0.00000 0.00000 0.00000 2.18034 D26 -2.00930 0.00003 0.00000 -0.00001 -0.00001 -2.00931 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09355 -0.00003 0.00000 0.00002 0.00002 -2.09353 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 -0.00003 0.00000 0.00001 0.00001 2.00931 D31 1.11830 0.00000 0.00000 0.00137 0.00137 1.11967 D32 -1.64294 0.00001 0.00000 -0.00087 -0.00087 -1.64381 D33 -0.60159 0.00004 0.00000 0.00479 0.00480 -0.59679 D34 2.92035 0.00005 0.00000 0.00255 0.00255 2.92291 D35 3.08370 0.00000 0.00000 0.00034 0.00034 3.08404 D36 0.32245 0.00001 0.00000 -0.00190 -0.00190 0.32055 D37 -1.11722 0.00002 0.00000 -0.00229 -0.00229 -1.11951 D38 0.59762 -0.00002 0.00000 -0.00179 -0.00179 0.59584 D39 -3.08174 0.00003 0.00000 -0.00254 -0.00254 -3.08429 D40 1.64383 0.00004 0.00000 0.00012 0.00012 1.64396 D41 -2.92451 0.00000 0.00000 0.00063 0.00063 -2.92389 D42 -0.32069 0.00005 0.00000 -0.00013 -0.00013 -0.32082 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003621 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy= 2.804102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674646 2.734381 -0.039787 2 6 0 -1.421988 1.561518 0.046887 3 6 0 -0.889795 0.378128 0.555133 4 6 0 0.702134 -0.130072 -0.880136 5 6 0 0.641789 0.902688 -1.813797 6 6 0 0.917988 2.225957 -1.475691 7 1 0 -1.112725 3.620402 -0.492180 8 1 0 -2.293234 1.476540 -0.604576 9 1 0 0.038737 0.732093 -2.707060 10 1 0 1.675548 2.428762 -0.723147 11 1 0 0.806897 3.007592 -2.222894 12 1 0 0.067946 2.941965 0.726253 13 1 0 -1.491399 -0.527211 0.554793 14 1 0 -0.161890 0.433278 1.360388 15 1 0 1.446450 -0.080160 -0.089677 16 1 0 0.426711 -1.139539 -1.174558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393428 0.000000 3 C 2.439703 1.393541 0.000000 4 C 3.287370 2.869275 2.202839 0.000000 5 C 2.869706 2.855763 2.869275 1.393541 0.000000 6 C 2.203815 2.869706 3.287370 2.439703 1.393428 7 H 1.087017 2.150637 3.414514 4.184528 3.494419 8 H 2.126260 1.091189 2.126282 3.410185 3.225816 9 H 3.410634 3.225816 3.410185 2.126282 1.091189 10 H 2.466535 3.307536 3.524214 2.742227 2.141746 11 H 2.652465 3.494419 4.184528 3.414514 2.150637 12 H 1.086899 2.141746 2.742227 3.524214 3.307536 13 H 3.414469 2.150716 1.086999 2.651100 3.493612 14 H 2.741985 2.141509 1.086887 2.466546 3.307824 15 H 3.524654 3.307824 2.466546 1.086887 2.141509 16 H 4.184251 3.493612 2.651100 1.086999 2.150716 6 7 8 9 10 6 C 0.000000 7 H 2.652465 0.000000 8 H 3.410634 2.449976 0.000000 9 H 2.126260 3.817576 3.226876 0.000000 10 H 1.086899 3.041023 4.083139 3.081193 0.000000 11 H 1.087017 2.656286 3.817576 2.449976 1.827249 12 H 2.466535 1.827249 3.081193 4.083139 2.224527 13 H 4.184251 4.294443 2.449917 3.816654 4.516688 14 H 3.524654 3.807079 3.080926 4.083341 3.420417 15 H 2.741985 4.517250 4.083341 3.080926 2.597780 16 H 3.414469 5.049014 3.816654 2.449917 3.807380 11 12 13 14 15 11 H 0.000000 12 H 3.041023 0.000000 13 H 5.049014 3.807380 0.000000 14 H 4.517250 2.597780 1.827325 0.000000 15 H 3.807079 3.420417 3.040750 2.225549 0.000000 16 H 4.294443 4.516688 2.654195 3.040750 1.827325 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371210 1.175409 1.101908 2 6 0 -0.371210 -0.179353 1.427881 3 6 0 0.690127 -1.021341 1.101419 4 6 0 0.690127 -1.021341 -1.101419 5 6 0 -0.371210 -0.179353 -1.427881 6 6 0 -0.371210 1.175409 -1.101908 7 1 0 -1.242885 1.784182 1.328143 8 1 0 -1.339389 -0.647211 1.613438 9 1 0 -1.339389 -0.647211 -1.613438 10 1 0 0.570368 1.718248 -1.112263 11 1 0 -1.242885 1.784182 -1.328143 12 1 0 0.570368 1.718248 1.112263 13 1 0 0.625187 -2.082670 1.327097 14 1 0 1.700470 -0.620839 1.112775 15 1 0 1.700470 -0.620839 -1.112775 16 1 0 0.625187 -2.082670 -1.327097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433723 3.5727370 2.2832309 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2157939216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078494 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0102 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 -0.000088151 -0.000037756 0.000024867 2 6 0.000002823 0.000037479 0.000101939 3 6 -0.000066482 0.000054636 0.000015587 4 6 0.000035856 0.000021967 -0.000076679 5 6 0.000108370 0.000003785 0.000006779 6 6 0.000014751 -0.000070606 -0.000067909 7 1 0.000016148 -0.000018867 -0.000045687 8 1 0.000055336 0.000032751 0.000023614 9 1 0.000030696 0.000040617 0.000045829 10 1 0.000004468 -0.000012868 -0.000024020 11 1 -0.000050034 0.000002261 0.000013982 12 1 -0.000027110 -0.000002787 0.000004450 13 1 -0.000002218 -0.000003479 -0.000025153 14 1 0.000030811 -0.000036808 -0.000028535 15 1 -0.000040517 -0.000014038 0.000035773 16 1 -0.000024748 0.000003713 -0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108370 RMS 0.000041429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090070 RMS 0.000028898 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00574 0.00933 0.01397 0.01985 Eigenvalues --- 0.02262 0.03216 0.03924 0.04012 0.05193 Eigenvalues --- 0.05680 0.06102 0.06342 0.06445 0.06589 Eigenvalues --- 0.07783 0.07886 0.07953 0.08316 0.08762 Eigenvalues --- 0.08939 0.09636 0.11257 0.14967 0.15016 Eigenvalues --- 0.15917 0.19298 0.27192 0.34428 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34482 0.34598 0.36352 0.38469 0.38696 Eigenvalues --- 0.40826 0.447441000.000001000.000001000.00000 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: R7 R2 D41 D6 R5 1 0.62228 -0.54776 0.12743 -0.12743 -0.12335 R10 D33 D18 A10 A16 1 -0.12335 0.10752 -0.10752 -0.10745 -0.10745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 0.09753 0.00000 -0.03909 2 R2 -0.58408 -0.54776 0.00000 0.00574 3 R3 0.00410 0.00026 0.00002 0.00933 4 R4 0.00301 0.00379 0.00000 0.01397 5 R5 -0.05301 -0.12335 0.00000 0.01985 6 R6 0.00000 0.00446 -0.00001 0.02262 7 R7 0.58396 0.62228 -0.00004 0.03216 8 R8 -0.00411 -0.00376 0.00002 0.03924 9 R9 -0.00302 -0.00547 0.00000 0.04012 10 R10 -0.05301 -0.12335 0.00000 0.05193 11 R11 -0.00302 -0.00547 -0.00009 0.05680 12 R12 -0.00411 -0.00376 -0.00002 0.06102 13 R13 0.05300 0.09753 0.00000 0.06342 14 R14 0.00000 0.00446 0.00000 0.06445 15 R15 0.00301 0.00379 0.00000 0.06589 16 R16 0.00410 0.00026 0.00000 0.07783 17 A1 0.10925 0.10087 0.00002 0.07886 18 A2 -0.04610 -0.04820 0.00004 0.07953 19 A3 -0.01381 -0.02850 0.00000 0.08316 20 A4 0.04358 -0.01651 0.00000 0.08762 21 A5 0.00001 0.09670 0.00001 0.08939 22 A6 -0.02084 -0.01589 0.00002 0.09636 23 A7 0.00000 -0.00308 0.00009 0.11257 24 A8 -0.00636 0.00570 0.00000 0.14967 25 A9 0.00635 0.00458 0.00004 0.15016 26 A10 -0.10917 -0.10745 0.00000 0.15917 27 A11 0.04610 0.04236 0.00000 0.19298 28 A12 0.01391 0.02601 0.00010 0.27192 29 A13 -0.04361 0.01492 0.00002 0.34428 30 A14 -0.00012 -0.08025 -0.00002 0.34434 31 A15 0.02089 0.02104 0.00000 0.34436 32 A16 -0.10917 -0.10745 0.00000 0.34436 33 A17 -0.00012 -0.08025 0.00000 0.34441 34 A18 -0.04361 0.01492 0.00000 0.34441 35 A19 0.01391 0.02601 -0.00001 0.34441 36 A20 0.04610 0.04236 -0.00002 0.34482 37 A21 0.02089 0.02104 0.00000 0.34598 38 A22 0.00000 -0.00308 -0.00011 0.36352 39 A23 0.00635 0.00458 -0.00004 0.38469 40 A24 -0.00636 0.00570 0.00000 0.38696 41 A25 0.10925 0.10087 0.00000 0.40826 42 A26 0.00001 0.09670 -0.00016 0.44744 43 A27 0.04358 -0.01651 0.000001000.00000 44 A28 -0.01381 -0.02850 0.000001000.00000 45 A29 -0.04610 -0.04820 0.000001000.00000 46 A30 -0.02084 -0.01589 0.000001000.00000 47 D1 0.05419 0.06053 0.000001000.00000 48 D2 0.05294 0.03796 0.000001000.00000 49 D3 0.16439 0.08827 0.000001000.00000 50 D4 0.16314 0.06571 0.000001000.00000 51 D5 -0.00614 -0.10487 0.000001000.00000 52 D6 -0.00739 -0.12743 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00200 -0.01286 0.000001000.00000 55 D9 0.01463 -0.01786 0.000001000.00000 56 D10 -0.01463 0.01786 0.000001000.00000 57 D11 -0.01663 0.00500 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00200 0.01286 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01663 -0.00500 0.000001000.00000 62 D16 0.05436 0.04299 0.000001000.00000 63 D17 0.16452 0.08035 0.000001000.00000 64 D18 -0.00598 -0.10752 0.000001000.00000 65 D19 0.05302 0.06578 0.000001000.00000 66 D20 0.16318 0.10314 0.000001000.00000 67 D21 -0.00732 -0.08473 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00205 -0.01197 0.000001000.00000 70 D24 0.01456 -0.00789 0.000001000.00000 71 D25 -0.01456 0.00788 0.000001000.00000 72 D26 -0.01661 -0.00409 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00205 0.01197 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01661 0.00409 0.000001000.00000 77 D31 -0.05436 -0.04299 0.000001000.00000 78 D32 -0.05302 -0.06578 0.000001000.00000 79 D33 0.00598 0.10752 0.000001000.00000 80 D34 0.00732 0.08473 0.000001000.00000 81 D35 -0.16452 -0.08035 0.000001000.00000 82 D36 -0.16318 -0.10314 0.000001000.00000 83 D37 -0.05419 -0.06053 0.000001000.00000 84 D38 0.00614 0.10487 0.000001000.00000 85 D39 -0.16439 -0.08827 0.000001000.00000 86 D40 -0.05294 -0.03796 0.000001000.00000 87 D41 0.00739 0.12743 0.000001000.00000 88 D42 -0.16314 -0.06571 0.000001000.00000 RFO step: Lambda0=3.448164670D-11 Lambda=-5.07975045D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029702 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 9.46D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 -0.00009 0.00000 -0.00025 -0.00025 2.63295 R2 4.16461 0.00006 0.00000 0.00114 0.00114 4.16575 R3 2.05416 0.00000 0.00000 -0.00001 -0.00001 2.05415 R4 2.05394 -0.00002 0.00000 -0.00006 -0.00006 2.05388 R5 2.63341 -0.00003 0.00000 -0.00004 -0.00004 2.63337 R6 2.06205 -0.00006 0.00000 -0.00013 -0.00013 2.06192 R7 4.16276 0.00005 0.00000 0.00046 0.00046 4.16322 R8 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R9 2.05392 0.00000 0.00000 -0.00004 -0.00004 2.05388 R10 2.63341 -0.00003 0.00000 -0.00004 -0.00004 2.63337 R11 2.05392 0.00000 0.00000 -0.00004 -0.00004 2.05388 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R13 2.63320 -0.00009 0.00000 -0.00025 -0.00025 2.63295 R14 2.06205 -0.00006 0.00000 -0.00013 -0.00013 2.06192 R15 2.05394 -0.00002 0.00000 -0.00006 -0.00006 2.05388 R16 2.05416 0.00000 0.00000 -0.00001 -0.00001 2.05415 A1 1.80692 0.00000 0.00000 -0.00009 -0.00009 1.80683 A2 2.08957 0.00000 0.00000 0.00007 0.00007 2.08963 A3 2.07527 0.00000 0.00000 0.00005 0.00005 2.07533 A4 1.78045 -0.00001 0.00000 -0.00046 -0.00046 1.77999 A5 1.58032 0.00000 0.00000 0.00002 0.00002 1.58035 A6 1.99653 0.00001 0.00000 0.00016 0.00016 1.99669 A7 2.13251 0.00005 0.00000 0.00009 0.00009 2.13260 A8 2.04501 -0.00005 0.00000 -0.00022 -0.00022 2.04479 A9 2.04489 -0.00001 0.00000 0.00008 0.00008 2.04497 A10 1.80726 0.00000 0.00000 0.00002 0.00002 1.80729 A11 2.08955 -0.00001 0.00000 0.00005 0.00005 2.08960 A12 2.07474 0.00003 0.00000 0.00036 0.00036 2.07510 A13 1.77993 0.00000 0.00000 -0.00032 -0.00032 1.77962 A14 1.58124 -0.00004 0.00000 -0.00083 -0.00083 1.58042 A15 1.99671 0.00000 0.00000 0.00016 0.00016 1.99687 A16 1.80726 0.00000 0.00000 0.00002 0.00002 1.80729 A17 1.58124 -0.00004 0.00000 -0.00083 -0.00083 1.58042 A18 1.77993 0.00000 0.00000 -0.00032 -0.00032 1.77962 A19 2.07474 0.00003 0.00000 0.00036 0.00036 2.07510 A20 2.08955 -0.00001 0.00000 0.00005 0.00005 2.08960 A21 1.99671 0.00000 0.00000 0.00016 0.00016 1.99687 A22 2.13251 0.00005 0.00000 0.00009 0.00009 2.13260 A23 2.04489 -0.00001 0.00000 0.00008 0.00008 2.04497 A24 2.04501 -0.00005 0.00000 -0.00022 -0.00022 2.04479 A25 1.80692 0.00000 0.00000 -0.00009 -0.00009 1.80683 A26 1.58032 0.00000 0.00000 0.00002 0.00002 1.58035 A27 1.78045 -0.00001 0.00000 -0.00046 -0.00046 1.77999 A28 2.07527 0.00000 0.00000 0.00005 0.00005 2.07533 A29 2.08957 0.00000 0.00000 0.00007 0.00007 2.08963 A30 1.99653 0.00001 0.00000 0.00016 0.00016 1.99669 D1 1.11951 -0.00004 0.00000 -0.00001 -0.00001 1.11950 D2 -1.64396 -0.00001 0.00000 0.00015 0.00015 -1.64381 D3 3.08429 -0.00005 0.00000 -0.00062 -0.00062 3.08367 D4 0.32082 -0.00002 0.00000 -0.00046 -0.00046 0.32037 D5 -0.59584 -0.00004 0.00000 0.00000 0.00000 -0.59584 D6 2.92389 -0.00001 0.00000 0.00016 0.00016 2.92404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09377 0.00000 0.00000 -0.00005 -0.00005 -2.09382 D9 2.18044 -0.00001 0.00000 -0.00017 -0.00017 2.18028 D10 -2.18044 0.00001 0.00000 0.00017 0.00017 -2.18028 D11 2.00897 0.00001 0.00000 0.00012 0.00012 2.00909 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09377 0.00000 0.00000 0.00005 0.00005 2.09382 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00897 -0.00001 0.00000 -0.00012 -0.00012 -2.00909 D16 -1.11967 0.00004 0.00000 -0.00005 -0.00005 -1.11973 D17 -3.08404 0.00004 0.00000 0.00031 0.00031 -3.08373 D18 0.59679 0.00000 0.00000 -0.00090 -0.00090 0.59589 D19 1.64381 0.00000 0.00000 -0.00027 -0.00027 1.64354 D20 -0.32055 0.00000 0.00000 0.00009 0.00009 -0.32046 D21 -2.92291 -0.00004 0.00000 -0.00112 -0.00112 -2.92403 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09353 0.00002 0.00000 0.00014 0.00014 2.09367 D24 -2.18034 0.00001 0.00000 0.00007 0.00007 -2.18027 D25 2.18034 -0.00001 0.00000 -0.00007 -0.00007 2.18027 D26 -2.00931 0.00001 0.00000 0.00007 0.00007 -2.00924 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09353 -0.00002 0.00000 -0.00014 -0.00014 -2.09367 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00931 -0.00001 0.00000 -0.00007 -0.00007 2.00924 D31 1.11967 -0.00004 0.00000 0.00005 0.00005 1.11973 D32 -1.64381 0.00000 0.00000 0.00027 0.00027 -1.64354 D33 -0.59679 0.00000 0.00000 0.00090 0.00090 -0.59589 D34 2.92291 0.00004 0.00000 0.00112 0.00112 2.92403 D35 3.08404 -0.00004 0.00000 -0.00031 -0.00031 3.08373 D36 0.32055 0.00000 0.00000 -0.00009 -0.00009 0.32046 D37 -1.11951 0.00004 0.00000 0.00001 0.00001 -1.11950 D38 0.59584 0.00004 0.00000 0.00000 0.00000 0.59584 D39 -3.08429 0.00005 0.00000 0.00062 0.00062 -3.08367 D40 1.64396 0.00001 0.00000 -0.00015 -0.00015 1.64381 D41 -2.92389 0.00001 0.00000 -0.00016 -0.00016 -2.92404 D42 -0.32082 0.00002 0.00000 0.00046 0.00046 -0.32037 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.539747D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2038 3.362 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0912 1.0919 1.0919 -DE/DX = -0.0001 ! ! R7 R(3,4) 2.2028 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3935 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0912 1.0919 1.0919 -DE/DX = -0.0001 ! ! R15 R(6,10) 1.0869 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5289 61.0378 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7233 121.8702 112.9112 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9045 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 102.0125 98.0318 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5459 111.9561 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.393 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.1839 125.2867 125.2867 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.1707 118.9816 115.7271 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.1636 115.7271 118.9816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5485 100.0 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7225 112.9112 121.8702 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.874 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9827 111.4155 98.0318 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5986 112.9151 111.9561 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4029 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5485 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5986 112.9151 111.9561 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9827 111.4155 98.0318 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.874 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7225 112.9112 121.8702 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4029 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.1839 125.2867 125.2867 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.1636 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1707 118.9816 115.7271 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.5289 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5459 111.9561 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 102.0125 98.0318 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9045 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7233 121.8702 112.9112 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.393 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1429 98.5417 118.5282 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.1918 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7165 179.564 -122.9796 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) 18.3818 0.3842 57.8168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.139 -0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5263 -179.8938 179.0159 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9643 -115.0587 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9302 122.0967 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9302 -122.0967 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1055 122.8446 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9643 115.0587 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1055 -122.8446 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1527 -118.5282 -98.5417 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.7024 122.9796 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.1936 1.7805 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.1835 60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.3663 -57.8168 -0.3842 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4703 -179.0159 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9506 120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9245 -119.5895 -122.0967 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9245 119.5895 122.0967 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1249 -120.009 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9506 -120.4014 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1249 120.009 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1527 118.5282 98.5417 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.1835 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.1936 -1.7805 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4703 179.0159 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.7024 -122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.3663 57.8168 0.3842 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1429 -98.5417 -118.5282 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.139 0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7165 -179.564 122.9796 -DE/DX = 0.0001 ! ! D40 D(9,5,6,1) 94.1918 80.6381 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5263 179.8938 -179.0159 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.3818 -0.3842 -57.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674646 2.734381 -0.039787 2 6 0 -1.421988 1.561518 0.046887 3 6 0 -0.889795 0.378128 0.555133 4 6 0 0.702134 -0.130072 -0.880136 5 6 0 0.641789 0.902688 -1.813797 6 6 0 0.917988 2.225957 -1.475691 7 1 0 -1.112725 3.620402 -0.492180 8 1 0 -2.293234 1.476540 -0.604576 9 1 0 0.038737 0.732093 -2.707060 10 1 0 1.675548 2.428762 -0.723147 11 1 0 0.806897 3.007592 -2.222894 12 1 0 0.067946 2.941965 0.726253 13 1 0 -1.491399 -0.527211 0.554793 14 1 0 -0.161890 0.433278 1.360388 15 1 0 1.446450 -0.080160 -0.089677 16 1 0 0.426711 -1.139539 -1.174558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393428 0.000000 3 C 2.439703 1.393541 0.000000 4 C 3.287370 2.869275 2.202839 0.000000 5 C 2.869706 2.855763 2.869275 1.393541 0.000000 6 C 2.203815 2.869706 3.287370 2.439703 1.393428 7 H 1.087017 2.150637 3.414514 4.184528 3.494419 8 H 2.126260 1.091189 2.126282 3.410185 3.225816 9 H 3.410634 3.225816 3.410185 2.126282 1.091189 10 H 2.466535 3.307536 3.524214 2.742227 2.141746 11 H 2.652465 3.494419 4.184528 3.414514 2.150637 12 H 1.086899 2.141746 2.742227 3.524214 3.307536 13 H 3.414469 2.150716 1.086999 2.651100 3.493612 14 H 2.741985 2.141509 1.086887 2.466546 3.307824 15 H 3.524654 3.307824 2.466546 1.086887 2.141509 16 H 4.184251 3.493612 2.651100 1.086999 2.150716 6 7 8 9 10 6 C 0.000000 7 H 2.652465 0.000000 8 H 3.410634 2.449976 0.000000 9 H 2.126260 3.817576 3.226876 0.000000 10 H 1.086899 3.041023 4.083139 3.081193 0.000000 11 H 1.087017 2.656286 3.817576 2.449976 1.827249 12 H 2.466535 1.827249 3.081193 4.083139 2.224527 13 H 4.184251 4.294443 2.449917 3.816654 4.516688 14 H 3.524654 3.807079 3.080926 4.083341 3.420417 15 H 2.741985 4.517250 4.083341 3.080926 2.597780 16 H 3.414469 5.049014 3.816654 2.449917 3.807380 11 12 13 14 15 11 H 0.000000 12 H 3.041023 0.000000 13 H 5.049014 3.807380 0.000000 14 H 4.517250 2.597780 1.827325 0.000000 15 H 3.807079 3.420417 3.040750 2.225549 0.000000 16 H 4.294443 4.516688 2.654195 3.040750 1.827325 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371210 1.175409 1.101908 2 6 0 -0.371210 -0.179353 1.427881 3 6 0 0.690127 -1.021341 1.101419 4 6 0 0.690127 -1.021341 -1.101419 5 6 0 -0.371210 -0.179353 -1.427881 6 6 0 -0.371210 1.175409 -1.101908 7 1 0 -1.242885 1.784182 1.328143 8 1 0 -1.339389 -0.647211 1.613438 9 1 0 -1.339389 -0.647211 -1.613438 10 1 0 0.570368 1.718248 -1.112263 11 1 0 -1.242885 1.784182 -1.328143 12 1 0 0.570368 1.718248 1.112263 13 1 0 0.625187 -2.082670 1.327097 14 1 0 1.700470 -0.620839 1.112775 15 1 0 1.700470 -0.620839 -1.112775 16 1 0 0.625187 -2.082670 -1.327097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433723 3.5727370 2.2832309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18446 -10.18446 -10.18442 -10.18442 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79559 -0.75746 -0.68447 -0.63872 Alpha occ. eigenvalues -- -0.56270 -0.52540 -0.47620 -0.44904 -0.43514 Alpha occ. eigenvalues -- -0.39863 -0.37902 -0.36770 -0.35417 -0.34052 Alpha occ. eigenvalues -- -0.33394 -0.22909 -0.21246 Alpha virt. eigenvalues -- 0.00137 0.00905 0.09665 0.11570 0.12934 Alpha virt. eigenvalues -- 0.13510 0.14049 0.17728 0.18721 0.19104 Alpha virt. eigenvalues -- 0.19586 0.23219 0.23478 0.26854 0.32816 Alpha virt. eigenvalues -- 0.36274 0.40835 0.48512 0.49977 0.54644 Alpha virt. eigenvalues -- 0.55128 0.55864 0.58262 0.60971 0.62026 Alpha virt. eigenvalues -- 0.64520 0.64797 0.67173 0.70502 0.72857 Alpha virt. eigenvalues -- 0.78159 0.79550 0.83958 0.85383 0.87094 Alpha virt. eigenvalues -- 0.87689 0.88149 0.89935 0.91143 0.92629 Alpha virt. eigenvalues -- 0.94173 0.95471 0.98040 1.01298 1.09455 Alpha virt. eigenvalues -- 1.13688 1.21521 1.21900 1.27694 1.42525 Alpha virt. eigenvalues -- 1.52984 1.53170 1.53271 1.60837 1.64558 Alpha virt. eigenvalues -- 1.73604 1.78064 1.81313 1.86653 1.89501 Alpha virt. eigenvalues -- 1.96364 2.01983 2.05514 2.05700 2.06617 Alpha virt. eigenvalues -- 2.07198 2.13817 2.17916 2.25894 2.25939 Alpha virt. eigenvalues -- 2.30180 2.31307 2.35446 2.50822 2.51866 Alpha virt. eigenvalues -- 2.56700 2.58140 2.76019 2.81140 2.84974 Alpha virt. eigenvalues -- 2.89234 4.11768 4.27106 4.29091 4.38750 Alpha virt. eigenvalues -- 4.42733 4.53548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092851 0.566575 -0.042798 -0.021279 -0.023492 0.107718 2 C 0.566575 4.724991 0.566237 -0.023531 -0.041840 -0.023492 3 C -0.042798 0.566237 5.092930 0.108130 -0.023531 -0.021279 4 C -0.021279 -0.023531 0.108130 5.092930 0.566237 -0.042798 5 C -0.023492 -0.041840 -0.023531 0.566237 4.724991 0.566575 6 C 0.107718 -0.023492 -0.021279 -0.042798 0.566575 5.092851 7 H 0.364812 -0.025885 0.005213 0.000208 0.000376 -0.007229 8 H -0.054197 0.377147 -0.054226 0.000342 -0.001140 0.000336 9 H 0.000336 -0.001140 0.000342 -0.054226 0.377147 -0.054197 10 H -0.013212 -0.001348 0.001191 -0.008943 -0.035410 0.370489 11 H -0.007229 0.000376 0.000208 0.005213 -0.025885 0.364812 12 H 0.370489 -0.035410 -0.008943 0.001191 -0.001348 -0.013212 13 H 0.005214 -0.025892 0.364827 -0.007270 0.000377 0.000208 14 H -0.008948 -0.035414 0.370482 -0.013220 -0.001345 0.001189 15 H 0.001189 -0.001345 -0.013220 0.370482 -0.035414 -0.008948 16 H 0.000208 0.000377 -0.007270 0.364827 -0.025892 0.005214 7 8 9 10 11 12 1 C 0.364812 -0.054197 0.000336 -0.013212 -0.007229 0.370489 2 C -0.025885 0.377147 -0.001140 -0.001348 0.000376 -0.035410 3 C 0.005213 -0.054226 0.000342 0.001191 0.000208 -0.008943 4 C 0.000208 0.000342 -0.054226 -0.008943 0.005213 0.001191 5 C 0.000376 -0.001140 0.377147 -0.035410 -0.025885 -0.001348 6 C -0.007229 0.000336 -0.054197 0.370489 0.364812 -0.013212 7 H 0.567591 -0.007017 0.000055 0.000870 -0.001485 -0.041535 8 H -0.007017 0.617537 -0.000318 -0.000052 0.000055 0.005745 9 H 0.000055 -0.000318 0.617537 0.005745 -0.007017 -0.000052 10 H 0.000870 -0.000052 0.005745 0.575721 -0.041535 -0.003899 11 H -0.001485 0.000055 -0.007017 -0.041535 0.567591 0.000870 12 H -0.041535 0.005745 -0.000052 -0.003899 0.000870 0.575721 13 H -0.000209 -0.007018 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005748 -0.000052 -0.000176 -0.000008 0.005011 15 H -0.000008 -0.000052 0.005748 0.005011 -0.000054 -0.000176 16 H -0.000002 0.000054 -0.007018 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008948 0.001189 0.000208 2 C -0.025892 -0.035414 -0.001345 0.000377 3 C 0.364827 0.370482 -0.013220 -0.007270 4 C -0.007270 -0.013220 0.370482 0.364827 5 C 0.000377 -0.001345 -0.035414 -0.025892 6 C 0.000208 0.001189 -0.008948 0.005214 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007018 0.005748 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005748 -0.007018 10 H -0.000008 -0.000176 0.005011 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005011 -0.000176 -0.000008 13 H 0.567570 -0.041509 0.000872 -0.001493 14 H -0.041509 0.575682 -0.003904 0.000872 15 H 0.000872 -0.003904 0.575682 -0.041509 16 H -0.001493 0.000872 -0.041509 0.567570 Mulliken charges: 1 1 C -0.338238 2 C -0.020408 3 C -0.338293 4 C -0.338293 5 C -0.020408 6 C -0.338238 7 H 0.144298 8 H 0.117055 9 H 0.117055 10 H 0.145609 11 H 0.144298 12 H 0.145609 13 H 0.144331 14 H 0.145646 15 H 0.145646 16 H 0.144331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048331 2 C 0.096648 3 C -0.048316 4 C -0.048316 5 C 0.096648 6 C -0.048331 Electronic spatial extent (au): = 605.0153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0567 Y= 0.0266 Z= 0.0000 Tot= 0.0626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6072 YY= -35.5775 ZZ= -42.4919 XY= -0.0154 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2850 YY= 2.3147 ZZ= -4.5997 XY= -0.0154 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0959 YYY= -1.5323 ZZZ= 0.0000 XYY= -0.3941 XXY= 1.3874 XXZ= 0.0000 XZZ= -2.2614 YZZ= -1.0918 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.4815 YYYY= -277.7620 ZZZZ= -435.4689 XXXY= 44.8471 XXXZ= 0.0000 YYYX= 42.9427 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0817 XXZZ= -86.5715 YYZZ= -111.6991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8271 N-N= 2.252157939216D+02 E-N=-9.925791254058D+02 KE= 2.321692503909D+02 Symmetry A' KE= 1.160476592489D+02 Symmetry A" KE= 1.161215911421D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C6H10|DD611|03-Dec- 2013|0||# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity||Title Card R equired||0,1|C,-0.6746459873,2.7343812875,-0.0397866908|C,-1.421988481 7,1.5615180508,0.0468866669|C,-0.8897949414,0.378127625,0.5551325071|C ,0.702133647,-0.1300715529,-0.8801359659|C,0.6417894631,0.9026880866,- 1.8137969347|C,0.9179883545,2.2259568085,-1.4756914646|H,-1.1127253654 ,3.6204020162,-0.4921798501|H,-2.2932344752,1.4765395207,-0.6045757241 |H,0.0387368158,0.7320928781,-2.7070600303|H,1.675548143,2.4287620546, -0.7231468448|H,0.8068969113,3.0075915737,-2.2228940001|H,0.0679461854 ,2.9419647191,0.7262525966|H,-1.4913994722,-0.5272113253,0.5547933324| H,-0.1618903955,0.4332782032,1.360388345|H,1.4464503918,-0.0801603215, -0.0896772186|H,0.4267111179,-1.1395391847,-1.1745578945||Version=EM64 W-G09RevD.01|State=1-A'|HF=-234.5430785|RMSD=6.883e-009|RMSF=4.143e-00 5|Dipole=0.0168558,0.0026507,0.017757|Quadrupole=-0.9762283,1.4517578, -0.4755295,0.8563147,2.4070574,-0.7751283|PG=CS [X(C6H10)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:45:50 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6746459873,2.7343812875,-0.0397866908 C,0,-1.4219884817,1.5615180508,0.0468866669 C,0,-0.8897949414,0.378127625,0.5551325071 C,0,0.702133647,-0.1300715529,-0.8801359659 C,0,0.6417894631,0.9026880866,-1.8137969347 C,0,0.9179883545,2.2259568085,-1.4756914646 H,0,-1.1127253654,3.6204020162,-0.4921798501 H,0,-2.2932344752,1.4765395207,-0.6045757241 H,0,0.0387368158,0.7320928781,-2.7070600303 H,0,1.675548143,2.4287620546,-0.7231468448 H,0,0.8068969113,3.0075915737,-2.2228940001 H,0,0.0679461854,2.9419647191,0.7262525966 H,0,-1.4913994722,-0.5272113253,0.5547933324 H,0,-0.1618903955,0.4332782032,1.360388345 H,0,1.4464503918,-0.0801603215,-0.0896772186 H,0,0.4267111179,-1.1395391847,-1.1745578945 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2038 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2028 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5289 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7233 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9045 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 102.0125 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5459 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.393 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.1839 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1707 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1636 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5485 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7225 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.874 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9827 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5986 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4029 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5485 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5986 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9827 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.874 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7225 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4029 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.1839 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1636 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1707 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5289 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5459 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 102.0125 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9045 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7233 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1429 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.1918 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7165 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.3818 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.139 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5263 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9643 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.9302 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9302 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1055 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9643 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1055 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1527 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.7024 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.1936 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.1835 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.3663 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.4703 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9506 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.9245 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9245 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1249 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9506 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1249 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1527 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.1835 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.1936 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.4703 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.7024 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.3663 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1429 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.139 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.7165 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.1918 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5263 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.3818 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.674646 2.734381 -0.039787 2 6 0 -1.421988 1.561518 0.046887 3 6 0 -0.889795 0.378128 0.555133 4 6 0 0.702134 -0.130072 -0.880136 5 6 0 0.641789 0.902688 -1.813797 6 6 0 0.917988 2.225957 -1.475691 7 1 0 -1.112725 3.620402 -0.492180 8 1 0 -2.293234 1.476540 -0.604576 9 1 0 0.038737 0.732093 -2.707060 10 1 0 1.675548 2.428762 -0.723147 11 1 0 0.806897 3.007592 -2.222894 12 1 0 0.067946 2.941965 0.726253 13 1 0 -1.491399 -0.527211 0.554793 14 1 0 -0.161890 0.433278 1.360388 15 1 0 1.446450 -0.080160 -0.089677 16 1 0 0.426711 -1.139539 -1.174558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393428 0.000000 3 C 2.439703 1.393541 0.000000 4 C 3.287370 2.869275 2.202839 0.000000 5 C 2.869706 2.855763 2.869275 1.393541 0.000000 6 C 2.203815 2.869706 3.287370 2.439703 1.393428 7 H 1.087017 2.150637 3.414514 4.184528 3.494419 8 H 2.126260 1.091189 2.126282 3.410185 3.225816 9 H 3.410634 3.225816 3.410185 2.126282 1.091189 10 H 2.466535 3.307536 3.524214 2.742227 2.141746 11 H 2.652465 3.494419 4.184528 3.414514 2.150637 12 H 1.086899 2.141746 2.742227 3.524214 3.307536 13 H 3.414469 2.150716 1.086999 2.651100 3.493612 14 H 2.741985 2.141509 1.086887 2.466546 3.307824 15 H 3.524654 3.307824 2.466546 1.086887 2.141509 16 H 4.184251 3.493612 2.651100 1.086999 2.150716 6 7 8 9 10 6 C 0.000000 7 H 2.652465 0.000000 8 H 3.410634 2.449976 0.000000 9 H 2.126260 3.817576 3.226876 0.000000 10 H 1.086899 3.041023 4.083139 3.081193 0.000000 11 H 1.087017 2.656286 3.817576 2.449976 1.827249 12 H 2.466535 1.827249 3.081193 4.083139 2.224527 13 H 4.184251 4.294443 2.449917 3.816654 4.516688 14 H 3.524654 3.807079 3.080926 4.083341 3.420417 15 H 2.741985 4.517250 4.083341 3.080926 2.597780 16 H 3.414469 5.049014 3.816654 2.449917 3.807380 11 12 13 14 15 11 H 0.000000 12 H 3.041023 0.000000 13 H 5.049014 3.807380 0.000000 14 H 4.517250 2.597780 1.827325 0.000000 15 H 3.807079 3.420417 3.040750 2.225549 0.000000 16 H 4.294443 4.516688 2.654195 3.040750 1.827325 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371210 1.175409 1.101908 2 6 0 -0.371210 -0.179353 1.427881 3 6 0 0.690127 -1.021341 1.101419 4 6 0 0.690127 -1.021341 -1.101419 5 6 0 -0.371210 -0.179353 -1.427881 6 6 0 -0.371210 1.175409 -1.101908 7 1 0 -1.242885 1.784182 1.328143 8 1 0 -1.339389 -0.647211 1.613438 9 1 0 -1.339389 -0.647211 -1.613438 10 1 0 0.570368 1.718248 -1.112263 11 1 0 -1.242885 1.784182 -1.328143 12 1 0 0.570368 1.718248 1.112263 13 1 0 0.625187 -2.082670 1.327097 14 1 0 1.700470 -0.620839 1.112775 15 1 0 1.700470 -0.620839 -1.112775 16 1 0 0.625187 -2.082670 -1.327097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433723 3.5727370 2.2832309 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2157939216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\reopt\boat\reopt qts2 boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078494 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.85D+01 1.00D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.31D-01 1.01D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.43D-03 8.51D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.57D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.51D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 69.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18446 -10.18446 -10.18442 -10.18442 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79559 -0.75746 -0.68447 -0.63872 Alpha occ. eigenvalues -- -0.56270 -0.52540 -0.47620 -0.44904 -0.43514 Alpha occ. eigenvalues -- -0.39863 -0.37902 -0.36770 -0.35417 -0.34052 Alpha occ. eigenvalues -- -0.33394 -0.22909 -0.21246 Alpha virt. eigenvalues -- 0.00137 0.00905 0.09665 0.11570 0.12934 Alpha virt. eigenvalues -- 0.13510 0.14049 0.17728 0.18721 0.19104 Alpha virt. eigenvalues -- 0.19586 0.23219 0.23478 0.26854 0.32816 Alpha virt. eigenvalues -- 0.36274 0.40835 0.48512 0.49977 0.54644 Alpha virt. eigenvalues -- 0.55128 0.55864 0.58262 0.60971 0.62026 Alpha virt. eigenvalues -- 0.64520 0.64797 0.67173 0.70502 0.72857 Alpha virt. eigenvalues -- 0.78159 0.79550 0.83958 0.85383 0.87094 Alpha virt. eigenvalues -- 0.87689 0.88149 0.89935 0.91143 0.92629 Alpha virt. eigenvalues -- 0.94173 0.95471 0.98040 1.01298 1.09455 Alpha virt. eigenvalues -- 1.13688 1.21521 1.21900 1.27694 1.42525 Alpha virt. eigenvalues -- 1.52984 1.53170 1.53271 1.60837 1.64558 Alpha virt. eigenvalues -- 1.73604 1.78064 1.81313 1.86653 1.89501 Alpha virt. eigenvalues -- 1.96364 2.01983 2.05514 2.05700 2.06617 Alpha virt. eigenvalues -- 2.07198 2.13817 2.17916 2.25894 2.25939 Alpha virt. eigenvalues -- 2.30180 2.31307 2.35446 2.50822 2.51866 Alpha virt. eigenvalues -- 2.56700 2.58140 2.76019 2.81140 2.84974 Alpha virt. eigenvalues -- 2.89234 4.11768 4.27106 4.29091 4.38750 Alpha virt. eigenvalues -- 4.42733 4.53548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092851 0.566575 -0.042798 -0.021279 -0.023492 0.107718 2 C 0.566575 4.724991 0.566237 -0.023531 -0.041840 -0.023492 3 C -0.042798 0.566237 5.092930 0.108130 -0.023531 -0.021279 4 C -0.021279 -0.023531 0.108130 5.092930 0.566237 -0.042798 5 C -0.023492 -0.041840 -0.023531 0.566237 4.724991 0.566575 6 C 0.107718 -0.023492 -0.021279 -0.042798 0.566575 5.092851 7 H 0.364812 -0.025885 0.005213 0.000208 0.000376 -0.007229 8 H -0.054197 0.377147 -0.054226 0.000342 -0.001140 0.000336 9 H 0.000336 -0.001140 0.000342 -0.054226 0.377147 -0.054197 10 H -0.013212 -0.001348 0.001191 -0.008943 -0.035410 0.370489 11 H -0.007229 0.000376 0.000208 0.005213 -0.025885 0.364812 12 H 0.370489 -0.035410 -0.008943 0.001191 -0.001348 -0.013212 13 H 0.005214 -0.025892 0.364827 -0.007270 0.000377 0.000208 14 H -0.008948 -0.035414 0.370482 -0.013220 -0.001345 0.001189 15 H 0.001189 -0.001345 -0.013220 0.370482 -0.035414 -0.008948 16 H 0.000208 0.000377 -0.007270 0.364827 -0.025892 0.005214 7 8 9 10 11 12 1 C 0.364812 -0.054197 0.000336 -0.013212 -0.007229 0.370489 2 C -0.025885 0.377147 -0.001140 -0.001348 0.000376 -0.035410 3 C 0.005213 -0.054226 0.000342 0.001191 0.000208 -0.008943 4 C 0.000208 0.000342 -0.054226 -0.008943 0.005213 0.001191 5 C 0.000376 -0.001140 0.377147 -0.035410 -0.025885 -0.001348 6 C -0.007229 0.000336 -0.054197 0.370489 0.364812 -0.013212 7 H 0.567592 -0.007017 0.000055 0.000870 -0.001485 -0.041535 8 H -0.007017 0.617537 -0.000318 -0.000052 0.000055 0.005745 9 H 0.000055 -0.000318 0.617537 0.005745 -0.007017 -0.000052 10 H 0.000870 -0.000052 0.005745 0.575721 -0.041535 -0.003899 11 H -0.001485 0.000055 -0.007017 -0.041535 0.567592 0.000870 12 H -0.041535 0.005745 -0.000052 -0.003899 0.000870 0.575721 13 H -0.000209 -0.007018 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005748 -0.000052 -0.000176 -0.000008 0.005011 15 H -0.000008 -0.000052 0.005748 0.005011 -0.000054 -0.000176 16 H -0.000002 0.000054 -0.007018 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008948 0.001189 0.000208 2 C -0.025892 -0.035414 -0.001345 0.000377 3 C 0.364827 0.370482 -0.013220 -0.007270 4 C -0.007270 -0.013220 0.370482 0.364827 5 C 0.000377 -0.001345 -0.035414 -0.025892 6 C 0.000208 0.001189 -0.008948 0.005214 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007018 0.005748 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005748 -0.007018 10 H -0.000008 -0.000176 0.005011 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005011 -0.000176 -0.000008 13 H 0.567570 -0.041509 0.000872 -0.001493 14 H -0.041509 0.575682 -0.003904 0.000872 15 H 0.000872 -0.003904 0.575682 -0.041509 16 H -0.001493 0.000872 -0.041509 0.567570 Mulliken charges: 1 1 C -0.338238 2 C -0.020407 3 C -0.338293 4 C -0.338293 5 C -0.020407 6 C -0.338238 7 H 0.144298 8 H 0.117055 9 H 0.117055 10 H 0.145609 11 H 0.144298 12 H 0.145609 13 H 0.144331 14 H 0.145646 15 H 0.145646 16 H 0.144331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048331 2 C 0.096648 3 C -0.048316 4 C -0.048316 5 C 0.096648 6 C -0.048331 APT charges: 1 1 C 0.081888 2 C -0.123209 3 C 0.082020 4 C 0.082020 5 C -0.123209 6 C 0.081888 7 H -0.008569 8 H 0.004435 9 H 0.004435 10 H -0.013932 11 H -0.008569 12 H -0.013932 13 H -0.008615 14 H -0.014018 15 H -0.014018 16 H -0.008615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059387 2 C -0.118774 3 C 0.059387 4 C 0.059387 5 C -0.118774 6 C 0.059387 Electronic spatial extent (au): = 605.0153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0567 Y= 0.0266 Z= 0.0000 Tot= 0.0626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6072 YY= -35.5775 ZZ= -42.4919 XY= -0.0154 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2850 YY= 2.3147 ZZ= -4.5997 XY= -0.0154 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0960 YYY= -1.5323 ZZZ= 0.0000 XYY= -0.3941 XXY= 1.3874 XXZ= 0.0000 XZZ= -2.2614 YZZ= -1.0918 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.4815 YYYY= -277.7620 ZZZZ= -435.4689 XXXY= 44.8471 XXXZ= 0.0000 YYYX= 42.9427 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0817 XXZZ= -86.5715 YYZZ= -111.6991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8271 N-N= 2.252157939216D+02 E-N=-9.925791216414D+02 KE= 2.321692493009D+02 Symmetry A' KE= 1.160476587140D+02 Symmetry A" KE= 1.161215905869D+02 Exact polarizability: 60.098 -10.039 76.050 0.000 0.000 72.703 Approx polarizability: 92.697 -22.787 128.927 0.000 0.000 124.696 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -534.6855 -16.2722 -3.9599 -0.0002 0.0004 0.0005 Low frequencies --- 15.2874 134.3051 259.3047 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6559588 1.0792555 4.6297815 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -534.6849 134.2533 259.3043 Red. masses -- 9.1879 2.2410 6.8231 Frc consts -- 1.5476 0.0238 0.2703 IR Inten -- 0.3178 0.0003 0.2990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.43 0.16 0.03 -0.01 0.01 0.02 0.35 2 6 -0.03 0.05 0.00 -0.02 0.04 0.00 -0.02 -0.01 0.14 3 6 0.02 -0.02 -0.43 -0.12 -0.11 0.01 0.02 -0.01 0.35 4 6 0.02 -0.02 0.43 0.12 0.11 0.01 0.02 -0.01 -0.35 5 6 -0.03 0.05 0.00 0.02 -0.04 0.00 -0.02 -0.01 -0.14 6 6 0.00 -0.03 -0.43 -0.16 -0.03 -0.01 0.01 0.02 -0.35 7 1 -0.03 0.00 0.20 0.28 0.18 0.05 0.00 0.02 0.28 8 1 -0.01 0.02 0.00 -0.08 0.17 0.00 -0.01 -0.01 0.19 9 1 -0.01 0.02 0.00 0.08 -0.17 0.00 -0.01 -0.01 -0.19 10 1 0.00 -0.04 0.15 -0.25 0.12 -0.12 0.02 -0.01 -0.14 11 1 -0.03 0.00 -0.20 -0.28 -0.18 0.05 0.00 0.02 -0.28 12 1 0.00 -0.04 -0.15 0.25 -0.12 -0.12 0.02 -0.01 0.14 13 1 0.01 0.02 -0.20 -0.31 -0.11 -0.05 0.02 -0.02 0.28 14 1 0.03 -0.02 0.15 -0.06 -0.27 0.11 0.00 0.02 0.14 15 1 0.03 -0.02 -0.15 0.06 0.27 0.11 0.00 0.02 -0.14 16 1 0.01 0.02 0.20 0.31 0.11 -0.05 0.02 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 339.3865 384.5226 400.7941 Red. masses -- 4.4922 2.0955 2.0902 Frc consts -- 0.3049 0.1826 0.1978 IR Inten -- 0.0000 5.7733 0.1553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.21 -0.08 -0.04 -0.07 -0.06 0.01 -0.04 2 6 -0.06 0.12 0.00 0.00 0.00 0.15 0.10 0.05 0.17 3 6 -0.11 0.12 -0.20 -0.08 -0.03 -0.08 -0.03 -0.05 -0.04 4 6 0.11 -0.12 -0.20 0.08 0.03 -0.08 -0.03 -0.05 0.04 5 6 0.06 -0.12 0.00 0.00 0.00 0.15 0.10 0.05 -0.17 6 6 0.03 -0.17 0.21 0.08 0.04 -0.07 -0.06 0.01 0.04 7 1 -0.03 0.15 0.24 -0.05 -0.02 -0.02 -0.08 -0.06 0.08 8 1 -0.07 0.15 -0.01 0.06 0.03 0.54 0.15 0.07 0.52 9 1 0.07 -0.15 -0.01 -0.06 -0.03 0.54 0.15 0.07 -0.52 10 1 0.03 -0.17 0.21 0.09 0.02 -0.26 -0.12 0.12 0.18 11 1 0.03 -0.15 0.24 0.05 0.02 -0.02 -0.08 -0.06 -0.08 12 1 -0.03 0.17 0.21 -0.09 -0.02 -0.26 -0.12 0.12 -0.18 13 1 -0.11 0.12 -0.24 -0.05 -0.02 -0.02 -0.10 -0.03 0.08 14 1 -0.11 0.13 -0.21 -0.07 -0.06 -0.26 0.02 -0.17 -0.18 15 1 0.11 -0.13 -0.21 0.07 0.06 -0.26 0.02 -0.17 0.18 16 1 0.11 -0.12 -0.24 0.05 0.02 -0.02 -0.10 -0.03 -0.08 7 8 9 A" A' A' Frequencies -- 404.1509 437.0701 747.3750 Red. masses -- 1.7308 1.8287 1.4171 Frc consts -- 0.1666 0.2058 0.4664 IR Inten -- 2.5842 0.0462 0.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.01 0.06 -0.07 -0.03 0.03 -0.02 0.00 2 6 -0.11 -0.05 0.02 -0.08 -0.04 0.10 0.00 0.00 0.13 3 6 -0.01 0.10 -0.01 -0.02 0.09 -0.03 0.00 0.03 0.00 4 6 0.01 -0.10 -0.01 -0.02 0.09 0.03 0.00 0.03 0.00 5 6 0.11 0.05 0.02 -0.08 -0.04 -0.10 0.00 0.00 -0.13 6 6 -0.07 0.06 -0.01 0.06 -0.07 0.03 0.03 -0.02 0.00 7 1 0.23 0.16 0.02 0.22 0.15 0.01 -0.11 -0.08 -0.38 8 1 -0.10 -0.05 0.07 -0.05 -0.03 0.26 -0.06 -0.03 -0.23 9 1 0.10 0.05 0.07 -0.05 -0.03 -0.26 -0.06 -0.03 0.23 10 1 -0.21 0.31 -0.06 0.18 -0.29 0.10 -0.03 0.08 -0.23 11 1 -0.23 -0.16 0.02 0.22 0.15 -0.01 -0.11 -0.08 0.38 12 1 0.21 -0.31 -0.06 0.18 -0.29 -0.10 -0.03 0.08 0.23 13 1 0.27 0.09 0.02 0.25 0.08 0.01 -0.12 -0.04 -0.37 14 1 -0.11 0.36 -0.07 -0.11 0.32 -0.09 0.03 -0.06 0.20 15 1 0.11 -0.36 -0.07 -0.11 0.32 0.09 0.03 -0.06 -0.20 16 1 -0.27 -0.09 0.02 0.25 0.08 -0.01 -0.12 -0.04 0.37 10 11 12 A" A' A' Frequencies -- 768.2156 783.8633 834.0915 Red. masses -- 1.4566 1.1068 1.0988 Frc consts -- 0.5065 0.4007 0.4504 IR Inten -- 40.7521 1.9645 23.2678 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 -0.02 0.00 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 -0.02 0.04 0.00 3 6 0.00 0.04 -0.03 0.03 0.03 0.02 0.03 -0.02 0.00 4 6 0.00 -0.04 -0.03 0.03 0.03 -0.02 0.03 -0.02 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 -0.02 0.04 0.00 6 6 -0.03 0.02 -0.03 -0.04 -0.01 0.02 0.00 -0.03 0.00 7 1 -0.06 -0.02 -0.39 0.14 0.14 0.27 -0.04 0.05 -0.38 8 1 -0.07 -0.03 -0.35 0.02 -0.05 -0.01 -0.03 0.06 0.00 9 1 0.07 0.03 -0.35 0.02 -0.05 0.01 -0.03 0.06 0.00 10 1 0.00 -0.03 0.14 0.06 -0.18 0.29 0.01 -0.06 0.31 11 1 0.06 0.02 -0.39 0.14 0.14 -0.27 -0.04 0.05 0.38 12 1 0.00 0.03 0.14 0.06 -0.18 -0.29 0.01 -0.06 -0.31 13 1 -0.05 -0.04 -0.39 -0.21 -0.03 -0.30 -0.02 0.06 0.37 14 1 0.03 -0.02 0.14 0.11 -0.16 0.30 0.04 -0.04 0.31 15 1 -0.03 0.02 0.14 0.11 -0.16 -0.30 0.04 -0.04 -0.31 16 1 0.05 0.04 -0.39 -0.21 -0.03 0.30 -0.02 0.06 -0.37 13 14 15 A" A" A' Frequencies -- 865.3270 962.7793 982.5508 Red. masses -- 1.1939 1.0607 1.2456 Frc consts -- 0.5267 0.5793 0.7085 IR Inten -- 0.0004 0.0002 2.4693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.03 0.00 -0.01 -0.02 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 3 6 0.04 0.05 0.00 -0.02 -0.03 0.01 0.00 -0.02 -0.04 4 6 -0.04 -0.05 0.00 0.02 0.03 0.01 0.00 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 6 6 0.06 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.04 7 1 0.12 0.15 0.30 -0.07 -0.22 0.21 0.08 0.03 0.34 8 1 0.05 -0.10 0.00 -0.10 0.20 0.00 -0.05 -0.03 -0.29 9 1 -0.05 0.10 0.00 0.10 -0.20 0.00 -0.05 -0.03 0.29 10 1 -0.03 0.17 -0.29 0.11 -0.25 -0.22 0.02 -0.03 -0.27 11 1 -0.12 -0.15 0.30 0.07 0.22 0.21 0.08 0.03 -0.34 12 1 0.03 -0.17 -0.29 -0.11 0.25 -0.22 0.02 -0.03 0.27 13 1 -0.19 0.00 -0.30 0.22 -0.08 -0.21 0.06 0.05 0.35 14 1 0.11 -0.13 0.29 -0.13 0.25 0.22 0.00 0.02 0.27 15 1 -0.11 0.13 0.29 0.13 -0.25 0.22 0.00 0.02 -0.27 16 1 0.19 0.00 -0.30 -0.22 0.08 -0.21 0.06 0.05 -0.35 16 17 18 A' A" A" Frequencies -- 991.9681 1013.8908 1021.9714 Red. masses -- 1.0817 1.3837 1.2404 Frc consts -- 0.6271 0.8381 0.7633 IR Inten -- 0.0933 0.3276 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.03 -0.02 -0.05 -0.01 0.01 0.00 3 6 -0.02 -0.03 0.01 0.03 -0.03 0.06 0.00 0.01 0.07 4 6 -0.02 -0.03 -0.01 -0.03 0.03 0.06 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.03 0.02 -0.05 0.01 -0.01 0.00 6 6 0.04 0.00 0.01 0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 -0.07 -0.22 0.16 -0.04 0.15 -0.39 0.05 -0.04 0.31 8 1 -0.12 0.25 -0.01 0.01 0.00 0.21 0.00 0.01 0.02 9 1 -0.12 0.25 0.01 -0.01 0.00 0.21 0.00 -0.01 0.02 10 1 -0.11 0.24 0.24 -0.01 -0.01 -0.26 -0.01 0.00 0.35 11 1 -0.07 -0.22 -0.16 0.04 -0.15 -0.39 -0.05 0.04 0.31 12 1 -0.11 0.24 -0.24 0.01 0.01 -0.26 0.01 0.00 0.35 13 1 0.23 -0.08 -0.15 0.09 -0.12 -0.35 0.00 -0.08 -0.35 14 1 -0.12 0.24 0.24 0.02 0.00 -0.23 0.00 -0.01 -0.37 15 1 -0.12 0.24 -0.24 -0.02 0.00 -0.23 0.00 0.01 -0.37 16 1 0.23 -0.08 0.15 -0.09 0.12 -0.35 0.00 0.08 -0.35 19 20 21 A' A" A' Frequencies -- 1037.2256 1040.1344 1080.1436 Red. masses -- 1.4052 1.4195 1.3620 Frc consts -- 0.8907 0.9048 0.9363 IR Inten -- 0.1444 42.2399 0.0392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.01 0.06 -0.06 0.01 -0.02 0.08 -0.01 2 6 0.00 0.00 0.05 -0.01 0.00 -0.06 -0.04 -0.02 -0.03 3 6 0.02 -0.08 0.01 -0.01 0.09 0.00 0.05 -0.07 -0.01 4 6 0.02 -0.08 -0.01 0.01 -0.09 0.00 0.05 -0.07 0.01 5 6 0.00 0.00 -0.05 0.01 0.00 -0.06 -0.04 -0.02 0.03 6 6 -0.05 0.07 -0.01 -0.06 0.06 0.01 -0.02 0.08 0.01 7 1 0.08 0.31 -0.12 -0.10 -0.25 -0.14 0.02 0.19 -0.13 8 1 -0.06 -0.03 -0.33 0.08 0.04 0.44 0.02 0.01 0.42 9 1 -0.06 -0.03 0.33 -0.08 -0.04 0.44 0.02 0.01 -0.42 10 1 0.03 -0.07 0.25 0.02 -0.07 0.19 0.04 -0.02 -0.31 11 1 0.08 0.31 0.12 0.10 0.25 -0.14 0.02 0.19 0.13 12 1 0.03 -0.07 -0.25 -0.02 0.07 0.19 0.04 -0.02 0.31 13 1 0.29 -0.13 -0.12 -0.26 0.08 -0.13 0.16 -0.10 -0.13 14 1 -0.03 0.07 -0.26 0.04 -0.06 0.21 0.01 0.04 0.32 15 1 -0.03 0.07 0.26 -0.04 0.06 0.21 0.01 0.04 -0.32 16 1 0.29 -0.13 0.12 0.26 -0.08 -0.13 0.16 -0.10 0.13 22 23 24 A" A' A" Frequencies -- 1081.9988 1284.5861 1287.3072 Red. masses -- 1.3250 1.3789 2.1730 Frc consts -- 0.9140 1.3406 2.1217 IR Inten -- 7.4643 0.8863 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.04 -0.03 -0.06 -0.01 -0.07 -0.07 0.03 2 6 0.01 0.00 0.00 -0.04 0.08 0.00 0.16 0.08 -0.05 3 6 -0.03 0.07 0.04 0.07 -0.02 0.01 -0.10 -0.01 0.03 4 6 0.03 -0.07 0.04 0.07 -0.02 -0.01 0.10 0.01 0.03 5 6 -0.01 0.00 0.00 -0.04 0.08 0.00 -0.16 -0.08 -0.05 6 6 -0.03 0.07 0.04 -0.03 -0.06 0.01 0.07 0.07 0.03 7 1 -0.06 -0.22 0.06 -0.02 -0.08 0.06 -0.03 0.02 -0.12 8 1 -0.03 -0.01 -0.28 -0.24 0.50 0.00 0.16 0.08 -0.06 9 1 0.03 0.01 -0.28 -0.24 0.50 0.00 -0.16 -0.08 -0.06 10 1 0.06 -0.07 -0.37 0.05 -0.20 -0.18 -0.13 0.41 0.04 11 1 0.06 0.22 0.06 -0.02 -0.08 -0.06 0.03 -0.02 -0.12 12 1 -0.06 0.07 -0.37 0.05 -0.20 0.18 0.13 -0.41 0.04 13 1 -0.21 0.09 0.06 0.08 -0.03 -0.06 0.00 -0.03 -0.12 14 1 0.02 -0.09 -0.37 0.13 -0.17 -0.18 -0.25 0.36 0.05 15 1 -0.02 0.09 -0.37 0.13 -0.17 0.18 0.25 -0.36 0.05 16 1 0.21 -0.09 0.06 0.08 -0.03 0.06 0.00 0.03 -0.12 25 26 27 A' A" A' Frequencies -- 1294.3066 1304.2301 1447.4031 Red. masses -- 2.0118 1.2606 1.3229 Frc consts -- 1.9857 1.2634 1.6329 IR Inten -- 0.5521 0.0008 3.9839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.02 -0.03 -0.05 0.02 0.03 0.01 -0.01 2 6 0.15 0.07 -0.04 -0.02 0.05 0.00 -0.05 0.10 0.00 3 6 -0.09 -0.02 0.02 0.06 -0.01 -0.02 -0.02 -0.02 0.01 4 6 -0.09 -0.02 -0.02 -0.06 0.01 -0.02 -0.02 -0.02 -0.01 5 6 0.15 0.07 0.04 0.02 -0.05 0.00 -0.05 0.10 0.00 6 6 -0.07 -0.06 -0.02 0.03 0.05 0.02 0.03 0.01 0.01 7 1 0.00 0.05 -0.09 -0.03 -0.05 -0.01 -0.16 -0.30 0.06 8 1 0.15 0.08 -0.04 -0.28 0.57 0.00 0.18 -0.37 0.00 9 1 0.15 0.08 0.04 0.28 -0.57 0.00 0.18 -0.37 0.00 10 1 0.13 -0.40 -0.16 -0.04 0.19 0.04 0.11 -0.17 0.02 11 1 0.00 0.05 0.09 0.03 0.05 -0.01 -0.16 -0.30 -0.06 12 1 0.13 -0.40 0.16 0.04 -0.19 0.04 0.11 -0.17 -0.02 13 1 0.04 -0.03 -0.09 0.06 -0.01 0.01 0.33 -0.06 -0.06 14 1 -0.23 0.34 0.16 0.13 -0.15 -0.04 0.06 -0.19 0.02 15 1 -0.23 0.34 -0.16 -0.13 0.15 -0.04 0.06 -0.19 -0.02 16 1 0.04 -0.03 0.09 -0.06 0.01 0.01 0.33 -0.06 0.06 28 29 30 A" A" A' Frequencies -- 1459.9048 1543.5284 1557.1529 Red. masses -- 1.1903 1.3372 1.2914 Frc consts -- 1.4947 1.8771 1.8449 IR Inten -- 0.0000 0.3557 5.5129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.01 -0.08 0.01 -0.01 -0.08 0.01 2 6 0.04 -0.08 0.00 0.03 0.02 -0.02 0.03 0.02 -0.02 3 6 0.03 0.00 0.01 -0.07 0.04 0.01 -0.06 0.04 0.01 4 6 -0.03 0.00 0.01 0.07 -0.04 0.01 -0.06 0.04 -0.01 5 6 -0.04 0.08 0.00 -0.03 -0.02 -0.02 0.03 0.02 0.02 6 6 0.02 0.02 -0.01 0.01 0.08 0.01 -0.01 -0.08 -0.01 7 1 0.20 0.31 -0.03 0.23 0.28 -0.03 0.23 0.28 -0.02 8 1 -0.11 0.22 0.00 0.04 0.02 0.00 0.04 0.01 0.00 9 1 0.11 -0.22 0.00 -0.04 -0.02 0.00 0.04 0.01 0.00 10 1 0.15 -0.24 0.05 0.20 -0.25 0.05 -0.20 0.26 -0.07 11 1 -0.20 -0.31 -0.03 -0.23 -0.28 -0.03 0.23 0.28 0.02 12 1 -0.15 0.24 0.05 -0.20 0.25 0.05 -0.20 0.26 0.07 13 1 -0.36 0.04 0.03 0.37 0.01 -0.03 0.36 0.00 -0.02 14 1 -0.09 0.26 -0.05 0.08 -0.31 0.05 0.08 -0.31 0.07 15 1 0.09 -0.26 -0.05 -0.08 0.31 0.05 0.08 -0.31 -0.07 16 1 0.36 -0.04 0.03 -0.37 -0.01 -0.03 0.36 0.00 0.02 31 32 33 A' A" A" Frequencies -- 1575.3717 1638.6017 3134.0821 Red. masses -- 1.8721 3.4401 1.0845 Frc consts -- 2.7374 5.4422 6.2764 IR Inten -- 0.1990 0.0000 8.6340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.01 -0.02 0.14 -0.02 -0.01 0.00 0.00 2 6 -0.06 0.13 0.00 0.11 -0.23 0.00 0.05 0.02 -0.01 3 6 0.07 -0.07 0.01 -0.10 0.11 0.02 0.00 -0.01 0.00 4 6 0.07 -0.07 -0.01 0.10 -0.11 0.02 0.00 0.01 0.00 5 6 -0.06 0.13 0.00 -0.11 0.23 0.00 -0.05 -0.02 -0.01 6 6 0.01 -0.09 0.01 0.02 -0.14 -0.02 0.01 0.00 0.00 7 1 0.21 0.16 0.05 -0.18 -0.08 -0.01 0.09 -0.06 -0.02 8 1 0.12 -0.24 0.00 -0.15 0.32 0.00 -0.61 -0.29 0.12 9 1 0.12 -0.24 0.00 0.15 -0.32 0.00 0.61 0.29 0.12 10 1 -0.19 0.27 -0.09 -0.20 0.22 -0.02 0.02 0.01 0.00 11 1 0.21 0.16 -0.05 0.18 0.08 -0.01 -0.09 0.06 -0.02 12 1 -0.19 0.27 0.09 0.20 -0.22 -0.02 -0.02 -0.01 0.00 13 1 -0.26 -0.06 -0.05 0.18 0.10 0.01 0.01 0.11 -0.02 14 1 -0.09 0.33 -0.09 0.05 -0.30 0.02 -0.02 -0.01 0.00 15 1 -0.09 0.33 0.09 -0.05 0.30 0.02 0.02 0.01 0.00 16 1 -0.26 -0.06 0.05 -0.18 -0.10 0.01 -0.01 -0.11 -0.02 34 35 36 A' A" A" Frequencies -- 3137.4323 3147.5414 3151.6913 Red. masses -- 1.0856 1.0583 1.0614 Frc consts -- 6.2963 6.1775 6.2115 IR Inten -- 33.3068 0.0832 10.5673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.04 0.00 0.01 0.03 0.00 2 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 4 6 0.00 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 5 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 7 1 -0.08 0.06 0.02 0.28 -0.18 -0.06 0.22 -0.15 -0.05 8 1 0.61 0.30 -0.12 0.01 0.01 0.00 0.11 0.05 -0.02 9 1 0.61 0.30 0.12 -0.01 -0.01 0.00 -0.11 -0.05 -0.02 10 1 0.01 0.00 0.00 0.37 0.20 0.00 0.31 0.17 0.01 11 1 -0.08 0.06 -0.02 -0.28 0.18 -0.06 -0.22 0.15 -0.05 12 1 0.01 0.00 0.00 -0.37 -0.20 0.00 -0.31 -0.17 0.01 13 1 -0.01 -0.10 0.02 -0.03 -0.28 0.05 0.03 0.32 -0.06 14 1 0.01 0.01 0.00 0.33 0.14 0.00 -0.39 -0.16 0.01 15 1 0.01 0.01 0.00 -0.33 -0.14 0.00 0.39 0.16 0.01 16 1 -0.01 -0.10 -0.02 0.03 0.28 0.05 -0.03 -0.32 -0.06 37 38 39 A' A' A" Frequencies -- 3156.8478 3162.6410 3225.6366 Red. masses -- 1.0553 1.0596 1.1164 Frc consts -- 6.1962 6.2444 6.8440 IR Inten -- 31.6061 5.3515 0.1167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.00 0.06 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.01 0.03 -0.02 0.00 -0.02 -0.03 0.00 4 6 -0.03 0.02 0.01 0.03 -0.02 0.00 0.02 0.03 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 0.00 -0.06 0.01 -0.01 7 1 0.29 -0.19 -0.07 0.26 -0.18 -0.06 -0.39 0.28 0.10 8 1 0.00 0.00 0.00 0.09 0.04 -0.02 -0.03 -0.01 0.01 9 1 0.00 0.00 0.00 0.09 0.04 0.02 0.03 0.01 0.01 10 1 -0.33 -0.18 0.00 -0.30 -0.17 -0.01 0.33 0.20 0.00 11 1 0.29 -0.19 0.07 0.26 -0.18 0.06 0.39 -0.28 0.10 12 1 -0.33 -0.18 0.00 -0.30 -0.17 0.01 -0.33 -0.20 0.00 13 1 -0.03 -0.32 0.06 0.03 0.34 -0.07 0.01 0.25 -0.05 14 1 0.33 0.14 0.00 -0.35 -0.14 0.01 0.19 0.07 0.00 15 1 0.33 0.14 0.00 -0.35 -0.14 -0.01 -0.19 -0.07 0.00 16 1 -0.03 -0.32 -0.06 0.03 0.34 0.07 -0.01 -0.25 -0.05 40 41 42 A" A' A' Frequencies -- 3227.0342 3237.0292 3240.9328 Red. masses -- 1.1157 1.1149 1.1143 Frc consts -- 6.8454 6.8828 6.8960 IR Inten -- 1.0730 14.9171 48.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 4 6 0.03 0.05 0.01 0.03 0.04 0.01 0.03 0.04 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.03 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 7 1 0.20 -0.14 -0.05 0.31 -0.22 -0.08 -0.26 0.18 0.06 8 1 0.09 0.04 -0.02 0.01 0.00 0.00 -0.09 -0.04 0.02 9 1 -0.09 -0.04 -0.02 0.01 0.00 0.00 -0.09 -0.04 -0.02 10 1 -0.17 -0.10 0.00 0.31 0.18 0.00 -0.27 -0.16 0.00 11 1 -0.20 0.14 -0.05 0.31 -0.22 0.08 -0.26 0.18 -0.06 12 1 0.17 0.10 0.00 0.31 0.18 0.00 -0.27 -0.16 0.00 13 1 0.03 0.47 -0.09 -0.02 -0.33 0.07 -0.02 -0.37 0.08 14 1 0.36 0.14 0.00 -0.29 -0.11 0.00 -0.34 -0.13 0.00 15 1 -0.36 -0.14 0.00 -0.29 -0.11 0.00 -0.34 -0.13 0.00 16 1 -0.03 -0.47 -0.09 -0.02 -0.33 -0.07 -0.02 -0.37 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.16475 505.14248 790.43308 X 0.00000 -0.43501 0.90043 Y 0.00000 0.90043 0.43501 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21325 0.17146 0.10958 Rotational constants (GHZ): 4.44337 3.57274 2.28323 1 imaginary frequencies ignored. Zero-point vibrational energy 369552.0 (Joules/Mol) 88.32506 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.16 373.08 488.30 553.24 576.65 (Kelvin) 581.48 628.85 1075.30 1105.29 1127.80 1200.07 1245.01 1385.22 1413.67 1427.22 1458.76 1470.39 1492.33 1496.52 1554.08 1556.75 1848.23 1852.15 1862.22 1876.49 2082.49 2100.47 2220.79 2240.39 2266.61 2357.58 4509.24 4514.06 4528.60 4534.58 4541.99 4550.33 4640.97 4642.98 4657.36 4662.97 Zero-point correction= 0.140755 (Hartree/Particle) Thermal correction to Energy= 0.147094 Thermal correction to Enthalpy= 0.148038 Thermal correction to Gibbs Free Energy= 0.111336 Sum of electronic and zero-point Energies= -234.402324 Sum of electronic and thermal Energies= -234.395984 Sum of electronic and thermal Enthalpies= -234.395040 Sum of electronic and thermal Free Energies= -234.431743 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.303 24.514 77.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.586 Vibrational 90.526 18.552 11.532 Vibration 1 0.613 1.919 2.884 Vibration 2 0.668 1.747 1.666 Vibration 3 0.719 1.597 1.215 Vibration 4 0.753 1.503 1.021 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.615555D-51 -51.210733 -117.917071 Total V=0 0.340336D+14 13.531908 31.158369 Vib (Bot) 0.146094D-63 -63.835368 -146.986366 Vib (Bot) 1 0.151687D+01 0.180948 0.416649 Vib (Bot) 2 0.749306D+00 -0.125341 -0.288608 Vib (Bot) 3 0.547332D+00 -0.261749 -0.602700 Vib (Bot) 4 0.468716D+00 -0.329091 -0.757759 Vib (Bot) 5 0.444449D+00 -0.352178 -0.810919 Vib (Bot) 6 0.439670D+00 -0.356873 -0.821730 Vib (Bot) 7 0.396443D+00 -0.401819 -0.925222 Vib (V=0) 0.807743D+01 0.907273 2.089074 Vib (V=0) 1 0.209715D+01 0.321630 0.740580 Vib (V=0) 2 0.140081D+01 0.146379 0.337051 Vib (V=0) 3 0.124133D+01 0.093888 0.216184 Vib (V=0) 4 0.118534D+01 0.073844 0.170032 Vib (V=0) 5 0.116898D+01 0.067807 0.156132 Vib (V=0) 6 0.116582D+01 0.066630 0.153421 Vib (V=0) 7 0.113810D+01 0.056179 0.129357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144157D+06 5.158837 11.878661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088145 -0.000037795 0.000024880 2 6 0.000002862 0.000037481 0.000101962 3 6 -0.000066500 0.000054690 0.000015577 4 6 0.000035864 0.000022011 -0.000076714 5 6 0.000108390 0.000003793 0.000006819 6 6 0.000014751 -0.000070643 -0.000067889 7 1 0.000016146 -0.000018863 -0.000045687 8 1 0.000055327 0.000032750 0.000023610 9 1 0.000030691 0.000040614 0.000045821 10 1 0.000004454 -0.000012868 -0.000024038 11 1 -0.000050033 0.000002263 0.000013979 12 1 -0.000027127 -0.000002787 0.000004434 13 1 -0.000002222 -0.000003490 -0.000025151 14 1 0.000030809 -0.000036813 -0.000028535 15 1 -0.000040518 -0.000014043 0.000035773 16 1 -0.000024750 0.000003701 -0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108390 RMS 0.000041437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090108 RMS 0.000028902 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03718 0.00228 0.00733 0.00796 0.01300 Eigenvalues --- 0.01452 0.02378 0.02478 0.02980 0.03105 Eigenvalues --- 0.03806 0.03901 0.04172 0.04855 0.05294 Eigenvalues --- 0.05344 0.05491 0.05497 0.05614 0.05889 Eigenvalues --- 0.06548 0.07011 0.07637 0.10521 0.10817 Eigenvalues --- 0.12075 0.13093 0.17849 0.34685 0.34933 Eigenvalues --- 0.35531 0.35672 0.35866 0.36068 0.36093 Eigenvalues --- 0.36137 0.36160 0.36379 0.37885 0.43269 Eigenvalues --- 0.43467 0.51459 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 -0.57788 0.57490 -0.11745 0.11745 0.11723 D21 D5 D38 D33 D18 1 -0.11723 -0.11573 0.11573 0.11435 -0.11435 Angle between quadratic step and forces= 46.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071693 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 -0.00009 0.00000 -0.00028 -0.00028 2.63292 R2 4.16461 0.00006 0.00000 0.00271 0.00271 4.16732 R3 2.05416 0.00000 0.00000 -0.00003 -0.00003 2.05413 R4 2.05394 -0.00002 0.00000 -0.00006 -0.00006 2.05388 R5 2.63341 -0.00003 0.00000 -0.00013 -0.00013 2.63328 R6 2.06205 -0.00006 0.00000 -0.00015 -0.00015 2.06190 R7 4.16276 0.00005 0.00000 0.00205 0.00205 4.16481 R8 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R9 2.05392 0.00000 0.00000 -0.00004 -0.00004 2.05388 R10 2.63341 -0.00003 0.00000 -0.00013 -0.00013 2.63328 R11 2.05392 0.00000 0.00000 -0.00004 -0.00004 2.05388 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R13 2.63320 -0.00009 0.00000 -0.00028 -0.00028 2.63292 R14 2.06205 -0.00006 0.00000 -0.00015 -0.00015 2.06190 R15 2.05394 -0.00002 0.00000 -0.00006 -0.00006 2.05388 R16 2.05416 0.00000 0.00000 -0.00003 -0.00003 2.05413 A1 1.80692 0.00000 0.00000 -0.00011 -0.00011 1.80681 A2 2.08957 0.00000 0.00000 -0.00006 -0.00006 2.08950 A3 2.07527 0.00000 0.00000 0.00042 0.00042 2.07569 A4 1.78045 -0.00001 0.00000 -0.00099 -0.00099 1.77946 A5 1.58032 0.00000 0.00000 -0.00016 -0.00016 1.58016 A6 1.99653 0.00001 0.00000 0.00033 0.00033 1.99686 A7 2.13251 0.00005 0.00000 0.00074 0.00074 2.13325 A8 2.04501 -0.00005 0.00000 -0.00052 -0.00052 2.04449 A9 2.04489 -0.00001 0.00000 -0.00021 -0.00021 2.04468 A10 1.80726 0.00000 0.00000 0.00000 0.00000 1.80726 A11 2.08955 -0.00001 0.00000 -0.00009 -0.00009 2.08946 A12 2.07474 0.00003 0.00000 0.00063 0.00063 2.07538 A13 1.77993 0.00000 0.00000 -0.00030 -0.00030 1.77963 A14 1.58124 -0.00004 0.00000 -0.00105 -0.00105 1.58019 A15 1.99671 0.00000 0.00000 0.00015 0.00015 1.99686 A16 1.80726 0.00000 0.00000 0.00000 0.00000 1.80726 A17 1.58124 -0.00004 0.00000 -0.00105 -0.00105 1.58019 A18 1.77993 0.00000 0.00000 -0.00030 -0.00030 1.77963 A19 2.07474 0.00003 0.00000 0.00063 0.00063 2.07538 A20 2.08955 -0.00001 0.00000 -0.00009 -0.00009 2.08946 A21 1.99671 0.00000 0.00000 0.00015 0.00015 1.99686 A22 2.13251 0.00005 0.00000 0.00074 0.00074 2.13325 A23 2.04489 -0.00001 0.00000 -0.00021 -0.00021 2.04468 A24 2.04501 -0.00005 0.00000 -0.00052 -0.00052 2.04449 A25 1.80692 0.00000 0.00000 -0.00011 -0.00011 1.80681 A26 1.58032 0.00000 0.00000 -0.00016 -0.00016 1.58016 A27 1.78045 -0.00001 0.00000 -0.00099 -0.00099 1.77946 A28 2.07527 0.00000 0.00000 0.00042 0.00042 2.07569 A29 2.08957 0.00000 0.00000 -0.00006 -0.00006 2.08950 A30 1.99653 0.00001 0.00000 0.00033 0.00033 1.99686 D1 1.11951 -0.00004 0.00000 -0.00033 -0.00033 1.11917 D2 -1.64396 -0.00001 0.00000 -0.00031 -0.00031 -1.64427 D3 3.08429 -0.00005 0.00000 -0.00169 -0.00169 3.08259 D4 0.32082 -0.00002 0.00000 -0.00167 -0.00167 0.31915 D5 -0.59584 -0.00004 0.00000 -0.00021 -0.00021 -0.59605 D6 2.92389 -0.00001 0.00000 -0.00019 -0.00019 2.92369 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09377 0.00000 0.00000 -0.00037 -0.00037 -2.09414 D9 2.18044 -0.00001 0.00000 -0.00056 -0.00056 2.17989 D10 -2.18044 0.00001 0.00000 0.00056 0.00056 -2.17989 D11 2.00897 0.00001 0.00000 0.00019 0.00019 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09377 0.00000 0.00000 0.00037 0.00037 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00897 -0.00001 0.00000 -0.00019 -0.00019 -2.00916 D16 -1.11967 0.00004 0.00000 0.00028 0.00028 -1.11940 D17 -3.08404 0.00004 0.00000 0.00070 0.00070 -3.08334 D18 0.59679 0.00000 0.00000 -0.00076 -0.00076 0.59603 D19 1.64381 0.00000 0.00000 0.00019 0.00019 1.64401 D20 -0.32055 0.00000 0.00000 0.00061 0.00061 -0.31994 D21 -2.92291 -0.00004 0.00000 -0.00085 -0.00085 -2.92375 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09353 0.00002 0.00000 0.00036 0.00036 2.09389 D24 -2.18034 0.00001 0.00000 0.00023 0.00023 -2.18011 D25 2.18034 -0.00001 0.00000 -0.00023 -0.00023 2.18011 D26 -2.00931 0.00001 0.00000 0.00013 0.00013 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09353 -0.00002 0.00000 -0.00036 -0.00036 -2.09389 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00931 -0.00001 0.00000 -0.00013 -0.00013 2.00918 D31 1.11967 -0.00004 0.00000 -0.00028 -0.00028 1.11940 D32 -1.64381 0.00000 0.00000 -0.00019 -0.00019 -1.64401 D33 -0.59679 0.00000 0.00000 0.00076 0.00076 -0.59603 D34 2.92291 0.00004 0.00000 0.00085 0.00085 2.92375 D35 3.08404 -0.00004 0.00000 -0.00070 -0.00070 3.08334 D36 0.32055 0.00000 0.00000 -0.00061 -0.00061 0.31994 D37 -1.11951 0.00004 0.00000 0.00033 0.00033 -1.11917 D38 0.59584 0.00004 0.00000 0.00021 0.00021 0.59605 D39 -3.08429 0.00005 0.00000 0.00169 0.00169 -3.08259 D40 1.64396 0.00001 0.00000 0.00031 0.00031 1.64427 D41 -2.92389 0.00001 0.00000 0.00019 0.00019 -2.92369 D42 -0.32082 0.00002 0.00000 0.00167 0.00167 -0.31915 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-5.658697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|DD611|03-Dec -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.6746459873,2.7343812875,-0.0397 866908|C,-1.4219884817,1.5615180508,0.0468866669|C,-0.8897949414,0.378 127625,0.5551325071|C,0.702133647,-0.1300715529,-0.8801359659|C,0.6417 894631,0.9026880866,-1.8137969347|C,0.9179883545,2.2259568085,-1.47569 14646|H,-1.1127253654,3.6204020162,-0.4921798501|H,-2.2932344752,1.476 5395207,-0.6045757241|H,0.0387368158,0.7320928781,-2.7070600303|H,1.67 5548143,2.4287620546,-0.7231468448|H,0.8068969113,3.0075915737,-2.2228 940001|H,0.0679461854,2.9419647191,0.7262525966|H,-1.4913994722,-0.527 2113253,0.5547933324|H,-0.1618903955,0.4332782032,1.360388345|H,1.4464 503918,-0.0801603215,-0.0896772186|H,0.4267111179,-1.1395391847,-1.174 5578945||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430785|RMSD=2.37 1e-009|RMSF=4.144e-005|ZeroPoint=0.1407549|Thermal=0.1470942|Dipole=0. 0168561,0.0026512,0.0177572|DipoleDeriv=0.0513478,-0.0023984,0.0923212 ,-0.03662,0.0616527,-0.0357149,-0.0890356,0.0098406,0.1326624,-0.07806 56,0.0462099,0.1752224,0.1035615,-0.0765301,-0.0569317,0.4022078,-0.07 76689,-0.2150311,0.0584982,0.0503462,0.0866015,-0.0069855,0.0819843,0. 0449118,-0.093956,0.0323964,0.105578,0.1268018,-0.0146956,-0.0879978,0 .0600258,0.0743947,0.0205741,0.0864023,0.0138018,0.044864,-0.2680517,0 .1179025,0.3881507,0.0605352,-0.0663197,-0.031432,0.1611709,-0.0106772 ,-0.0352554,0.1169227,-0.0387887,-0.0851685,-0.0220021,0.0619204,-0.01 11072,0.1023617,-0.0373247,0.0668198,0.020721,0.0900577,-0.0368319,0.0 514883,-0.0839045,0.0285186,-0.0196949,0.0044966,0.0374769,-0.055387,- 0.0152211,-0.0901078,-0.0353183,0.0324268,0.0107078,-0.1697374,0.01796 61,0.0362654,0.0563021,-0.0435653,-0.1615386,-0.0234277,0.026297,-0.00 93557,-0.0819233,-0.0166587,-0.069294,-0.0311414,-0.055528,-0.04723,-0 .0172178,0.0262101,0.0156155,-0.0870932,0.0005345,-0.0368654,0.0345837 ,-0.039526,0.0131866,-0.0162336,-0.0223304,0.0696185,0.0014589,0.11058 51,-0.0379599,-0.0180601,-0.0100933,-0.0889975,0.0103097,0.001585,0.00 03656,-0.0699236,-0.0496752,-0.0253214,-0.0086775,-0.1096714,0.0143247 ,-0.0666274,-0.0420053,0.024827,0.01499,0.047091,0.0248382,-0.0238972, -0.0273175,-0.0848921,-0.0341295,0.0278221,-0.0099614,-0.0502376,0.035 2682,-0.0459789,-0.0232073,0.0327179,-0.0738743,-0.0192655,0.0038413,- 0.0270785,-0.0877106,-0.0070951,-0.0226879,0.0413106,0.0195711,-0.0131 685,-0.0080931,-0.1070445,-0.0335577,-0.0192796,-0.0728804,0.0398894|P olar=64.5669018,-0.7157508,80.1002261,-8.7705072,-3.4131506,64.18352|P G=CS [X(C6H10)]|NImag=1||0.40393033,0.08506976,0.67570773,0.27610281,- 0.08375387,0.33064848,-0.16276415,-0.14664803,-0.03043887,0.53986937,- 0.08824323,-0.29092074,-0.00925388,0.06905422,0.65447547,-0.04287347,0 .01182158,-0.06229059,0.21935294,-0.10615104,0.34616846,0.04855394,0.0 0656802,-0.01250434,-0.13011282,0.03367399,-0.06450808,0.40780278,-0.0 3087141,-0.05317970,0.03643723,0.09188707,-0.26625104,0.10125039,0.104 75986,0.64133814,-0.00655926,-0.00073566,0.00820526,-0.07791092,0.1223 5637,-0.11948800,0.26472542,-0.14198039,0.36296121,-0.02349872,-0.0133 6133,0.01553976,-0.00814207,0.04565761,-0.00274428,0.03179041,-0.03203 198,-0.02488217,0.27953389,-0.01395885,-0.00656085,0.01213462,0.001945 67,0.00825152,-0.00563378,0.00664723,-0.02318352,-0.00267109,0.0711861 0,0.67584597,0.04414339,0.01796374,-0.02556084,0.00482985,-0.06338869, 0.00774389,-0.06564337,0.04521413,0.01891574,0.27055090,-0.07665202,0. 45672227,-0.00414265,0.00446728,0.00442833,-0.00794373,-0.00021522,0.0 1998503,-0.01469877,0.00620252,0.01091607,-0.06150616,0.00815513,-0.05 222985,0.29372862,0.06414408,0.01171440,-0.04503803,-0.00326228,-0.062 72779,0.01265960,-0.05250789,0.03889864,0.02506065,0.03278928,-0.24623 022,0.09520941,0.08704804,0.66807139,-0.00495676,-0.00414825,-0.000115 66,0.00816627,0.01368536,-0.00913123,0.02380086,-0.01605870,-0.0163465 3,-0.05374308,0.15355947,-0.20811548,0.20134849,-0.04578239,0.57871329 ,0.03065921,0.00688593,-0.03155886,-0.01524940,-0.03462818,0.01774630, -0.01608917,0.01858055,0.00457998,0.01383049,0.00979015,-0.01528634,-0 .08054467,-0.09852836,-0.04359116,0.29088965,-0.04882930,-0.02500042,0 .03400857,0.01006555,0.04259069,-0.01324648,0.03257884,-0.03236939,-0. 01295810,-0.02908066,-0.05124129,0.04418493,-0.07360293,-0.31933498,-0 .07747047,0.13611009,0.65464010,-0.05675196,-0.00818126,0.02361677,0.0 1366640,0.04426177,-0.01988519,0.02801554,-0.02331793,-0.00716186,-0.0 0883444,0.00859965,0.04099029,-0.04417140,-0.01926135,-0.11609584,0.25 268789,-0.08976122,0.46475680,-0.09474005,0.09710749,-0.06608637,0.011 22926,-0.01940885,0.00902998,-0.00157459,-0.00235429,-0.00213147,0.000 63258,0.00076461,-0.00090709,-0.00029746,-0.00124942,0.00000370,-0.003 68470,0.00441881,-0.00054732,0.09527020,0.08770273,-0.24250873,0.10329 998,0.01486923,-0.01551149,0.01011648,-0.00448512,-0.00330776,0.000284 21,-0.00074155,-0.00005050,0.00060467,0.00029723,0.00068990,-0.0001797 8,0.00094122,-0.00192172,0.00020069,-0.09665795,0.25492662,-0.06362029 ,0.09621558,-0.08923349,-0.00108154,0.00493893,-0.00123241,0.00111047, -0.00082310,0.00332001,-0.00187042,-0.00133837,0.00222298,0.00084930,0 .00289503,-0.00013298,0.00488217,-0.00769912,-0.00116131,0.06362319,-0 .11026511,0.09376629,-0.01191483,-0.00186053,-0.01264935,-0.21913802,- 0.01835413,-0.13112914,-0.00785412,-0.00153691,-0.00906351,0.00092004, 0.00029804,-0.00035559,0.00078027,-0.00019088,-0.00040724,0.00084541,- 0.00051545,-0.00012047,-0.00050289,0.00052540,0.00267596,0.23365485,-0 .02220955,-0.00101147,-0.01911939,-0.02058232,-0.05892425,-0.00967919, 0.02238756,0.00406468,0.01994152,-0.00016116,0.00022351,-0.00040676,-0 .00044182,-0.00026547,0.00016808,-0.00029462,0.00056690,0.00026243,0.0 0131635,0.00078404,-0.00123094,0.02256597,0.06095328,0.00193580,0.0017 9047,0.00367681,-0.13997989,-0.00886979,-0.14380680,-0.00957321,-0.002 27178,-0.00553295,-0.00075288,-0.00016696,0.00018089,-0.00134368,0.000 23950,0.00010790,-0.00071824,0.00012928,-0.00005242,0.00234119,-0.0009 7424,-0.00230594,0.15204178,0.00626572,0.14100613,0.00018840,0.0000142 8,-0.00085867,0.00027848,-0.00040545,-0.00138028,0.00005137,-0.0003689 3,-0.00072036,0.00154973,-0.00159367,-0.00063750,-0.12840187,-0.027352 88,-0.13329416,-0.00151052,0.00030099,-0.00554299,-0.00004734,-0.00005 283,0.00005324,-0.00031122,0.00020076,0.00071342,0.12280888,0.00028604 ,0.00027938,0.00016367,-0.00015331,-0.00023794,0.00036300,-0.00040599, 0.00060312,0.00018046,0.01586674,0.00520612,0.02042416,-0.02511796,-0. 06385061,-0.03101436,-0.02070317,-0.00324270,-0.02574069,0.00004864,-0 .00005000,-0.00002350,0.00017653,0.00007623,-0.00016610,0.03080621,0.0 6698854,-0.00043532,-0.00024954,0.00089212,-0.00044426,0.00029025,0.00 058216,-0.00014736,0.00049110,0.00066996,-0.01478134,-0.00326460,-0.01 607824,-0.12444579,-0.03183123,-0.22961660,-0.00548583,-0.00078365,-0. 00449626,0.00011433,-0.00004532,-0.00013563,0.00050742,-0.00012219,-0. 00019371,0.14388523,0.03334386,0.24581683,-0.01463629,-0.00125876,0.00 220108,0.00167428,0.00535457,-0.00111187,0.00300660,-0.00347482,-0.000 49560,-0.00377882,-0.00028307,0.00553714,-0.00090065,0.00854075,-0.004 37528,-0.17503356,-0.04863239,-0.15806840,-0.00024894,0.00016194,0.000 51642,0.00014200,0.00026128,-0.00007018,0.00520545,-0.00113298,-0.0020 4537,0.18420555,0.00313155,0.00010649,-0.00099051,-0.00037843,-0.00086 350,0.00025239,-0.00062585,0.00068450,-0.00007851,0.00118134,0.0017429 7,-0.00225534,-0.02279060,-0.00298563,-0.02330601,-0.03834271,-0.06374 015,-0.02705199,0.00016192,0.00001903,-0.00000887,-0.00000345,-0.00002 350,0.00011036,-0.00236771,-0.00518523,-0.00057212,0.04196596,0.063504 79,0.01190210,0.00070096,-0.00429817,-0.00070681,-0.00471298,0.0015484 1,-0.00289359,0.00292606,0.00026477,0.00459154,0.00192234,-0.00439543, -0.00682811,-0.00879408,-0.00467754,-0.14841691,-0.02367627,-0.1790468 3,0.00042215,-0.00028974,-0.00016893,-0.00016262,0.00006572,0.00035576 ,-0.00357197,-0.00133384,0.00274017,0.15669831,0.03874816,0.19794867,- 0.00386667,-0.00523322,0.00705981,0.00078918,0.00305121,-0.00007447,0. 00185274,-0.00255292,-0.00117138,0.00254848,-0.00270807,0.00067612,0.0 0166643,0.00090883,0.00340959,-0.04094258,0.01004900,-0.03358210,0.000 57715,-0.00005797,-0.00060788,-0.00015450,0.00001941,0.00002260,-0.002 88888,0.00083342,0.00245413,-0.00013739,0.01601056,-0.01377582,0.03997 469,0.00109888,0.00112776,-0.00231754,-0.00033208,-0.00059285,0.000099 80,-0.00020616,0.00071331,-0.00014485,-0.00231827,-0.00430674,-0.00375 239,0.00365001,-0.01744148,0.02477822,0.01739882,-0.19775571,0.1408249 0,-0.00009638,0.00062569,0.00011732,0.00003255,-0.00005700,-0.00006216 ,0.00109392,0.00099987,-0.00083612,-0.00065583,0.00611459,-0.00547612, -0.01980998,0.21149673,0.00061960,0.00241620,-0.00402881,-0.00026976,- 0.00093789,0.00006314,-0.00050569,0.00086584,0.00023902,-0.00194936,-0 .00071403,0.00019592,0.00041334,-0.01110417,0.01026041,-0.03532056,0.1 5018853,-0.18778398,0.00035649,-0.00022518,0.00059479,0.00011497,0.000 01399,-0.00002146,0.00230718,0.00000892,-0.00013579,-0.00021946,0.0144 7347,-0.01174671,0.03379949,-0.15411467,0.19249169,-0.16801095,-0.0339 6365,-0.14963554,-0.01388063,-0.00969196,-0.01207953,-0.00425414,0.005 32195,0.00310297,0.00141394,0.00170781,-0.00379516,-0.00011780,-0.0052 0351,0.00091695,-0.00453875,0.00631999,0.01125037,-0.00655383,-0.00343 189,-0.00719490,0.00155278,-0.00483019,-0.00287268,0.00037439,-0.00012 837,-0.00010741,0.00056231,0.00091022,0.00241267,-0.00028611,-0.000034 70,0.00049001,0.19292667,-0.04159742,-0.06809958,-0.02883088,-0.017891 11,0.00259360,-0.02152799,0.00145096,-0.00008398,-0.00158455,-0.000830 80,-0.00074224,0.00161801,0.00021612,0.00249983,-0.00041553,0.00114795 ,-0.00270873,-0.00499723,0.01691459,0.00736611,0.01773199,-0.00346754, -0.00328160,0.00173489,-0.00001857,0.00008203,0.00006899,-0.00014973,0 .00071697,0.00003162,0.00025815,0.00005487,-0.00007650,0.04316639,0.06 184958,-0.16022743,-0.03515239,-0.18171000,0.00437024,0.00780535,0.002 72321,0.00490069,-0.00309298,-0.00209316,-0.00150706,-0.00173078,0.003 28417,0.00062285,0.00489740,-0.00002284,0.00182614,-0.00582165,-0.0115 8049,-0.00674404,-0.00337127,-0.00658179,-0.00139138,0.00235473,0.0044 8921,0.00003989,0.00028548,0.00001783,0.00048760,-0.00030947,0.0007911 0,0.00048060,-0.00012042,-0.00016761,0.15668545,0.03515987,0.19088276, -0.00051451,0.00073199,-0.00263250,0.01141061,0.01597810,-0.00101376,- 0.13692597,-0.14396405,-0.01455899,-0.00430084,-0.00348390,0.00137194, -0.00009421,0.00112889,-0.00057396,0.00050183,-0.00114993,-0.00043449, 0.00030512,0.00062166,-0.00017091,-0.00053525,0.00022073,0.00258236,-0 .00003461,0.00001459,0.00012125,-0.00002601,0.00007370,0.00002954,-0.0 0013124,0.00006240,0.00013478,-0.00018043,0.00015451,-0.00000608,0.139 26880,0.00417959,-0.00249330,0.00303735,-0.01877129,-0.01899727,-0.001 27192,-0.13423679,-0.24802707,0.00262772,0.00253660,0.00169069,-0.0017 3481,0.00003041,-0.00083746,0.00054444,-0.00018988,0.00099816,0.000244 92,-0.00087626,-0.00109522,0.00013596,0.00109211,0.00084701,-0.0012095 5,0.00007193,-0.00005692,-0.00002055,0.00010785,-0.00001646,-0.0000442 4,0.00007722,-0.00001725,-0.00005184,0.00006079,0.00032620,0.00004568, 0.14513218,0.26581149,-0.00064505,0.00365988,0.00142910,0.00725791,0.0 0409825,0.00207890,-0.01565899,0.00961543,-0.04169020,0.00572755,0.005 28986,-0.00417295,0.00037795,-0.00269148,0.00120051,-0.00164580,0.0023 8697,0.00130747,0.00027145,0.00083782,0.00071728,0.00255927,-0.0010222 2,-0.00231661,0.00001798,-0.00003040,-0.00014332,0.00033950,-0.0000432 0,-0.00020164,0.00022843,-0.00005209,-0.00009308,0.00039199,0.00057465 ,0.00033700,0.01263134,-0.00295972,0.03898131,-0.00493261,-0.00216826, 0.00507235,-0.00903998,0.00632172,-0.01220366,-0.16501388,-0.02270829, -0.15019929,-0.00509604,0.00059268,0.01289990,0.00082526,0.00510755,-0 .00167443,0.00099538,-0.00359316,-0.00254209,-0.00019147,0.00017365,0. 00026054,0.00258860,0.00181664,-0.00442051,0.00038675,-0.00000948,-0.0 0014656,-0.00058779,-0.00000533,0.00062394,-0.00023310,0.00001946,0.00 002448,0.00173214,0.00009119,-0.00047010,-0.00907023,0.00087142,-0.011 81714,0.18744042,0.00210028,0.00159075,-0.00112335,0.01994803,0.004297 04,0.02172621,-0.02058508,-0.05642885,-0.00889366,0.00070551,-0.000223 63,-0.00331245,-0.00004694,-0.00082066,0.00067585,-0.00008886,0.000805 94,0.00041366,-0.00007658,0.00006182,-0.00048679,0.00128577,-0.0039657 4,0.00330993,-0.00004485,-0.00008436,0.00000947,0.00002645,-0.00008438 ,0.00002448,0.00007017,-0.00002542,-0.00006381,-0.00059324,-0.00024787 ,-0.00064603,-0.01591022,0.00113500,-0.01936129,0.01272683,0.05322664, 0.00511444,0.00023407,-0.00309768,-0.00669684,-0.00963316,-0.00387152, -0.16226355,-0.00047737,-0.19678072,0.00247289,-0.00075398,-0.01338522 ,-0.00026523,-0.00475257,0.00236233,-0.00120124,0.00351660,0.00219577, 0.00005203,0.00009279,0.00061262,-0.00259329,0.00238834,0.00411201,-0. 00000860,-0.00023058,0.00017389,0.00074815,0.00004943,-0.00052785,0.00 033253,-0.00004627,0.00001778,-0.00009869,0.00073233,0.00000994,0.0017 4308,0.00046289,0.00222527,0.16168904,0.00832803,0.20542916,0.00348455 ,0.00224319,-0.00190933,0.00073145,-0.00530652,0.00159264,-0.01384594, 0.00450005,0.00071578,-0.17031637,-0.01251158,-0.16537282,0.00122612,- 0.00807312,0.00371008,-0.00328523,0.00372733,0.00461620,-0.00003838,0. 00007008,0.00034176,0.00008347,-0.00028435,0.00006186,0.00524812,-0.00 150897,-0.00147803,0.00004308,0.00047176,-0.00055562,0.00041152,-0.000 02089,0.00006082,-0.00051328,0.00041859,0.00061283,-0.00025771,0.00016 155,0.00049269,0.00046644,0.00041850,0.00044870,0.17976933,-0.00161100 ,-0.00082498,0.00086758,0.00015997,0.00244738,-0.00052667,0.00520833,- 0.00201675,-0.00096417,-0.01713100,-0.06024628,-0.00563775,0.01774612, 0.00854907,0.01567642,0.00179201,-0.00036080,-0.00117394,-0.00004669,- 0.00002412,-0.00011578,-0.00009443,0.00005012,0.00007492,-0.00111027,- 0.00241022,0.00376538,-0.00083461,-0.00012017,0.00008503,-0.00046624,0 .00018686,-0.00024527,0.00035296,-0.00033154,-0.00028779,0.00011105,0. 00007192,-0.00022291,0.00044156,0.00072678,0.00018254,0.01493564,0.052 59815,-0.00312629,-0.00184728,0.00133752,0.00007297,0.00455569,-0.0008 1190,0.01085205,-0.00443337,-0.00284221,-0.15242471,-0.01128537,-0.187 66080,-0.01576361,0.00328474,-0.01838965,0.00374796,-0.00511925,-0.002 79350,0.00005710,-0.00006003,-0.00017824,-0.00013082,0.00014354,0.0003 4268,-0.00325846,0.00483357,-0.00010303,-0.00022213,0.00091476,0.00157 131,0.00051561,-0.00005336,-0.00011542,0.00050060,-0.00027519,-0.00035 521,0.00046053,0.00006898,-0.00020865,0.00251822,-0.00045733,0.0006857 1,0.16054439,0.00890989,0.21372875,0.00220500,0.00140583,-0.00213031,0 .00028817,-0.00283790,0.00141163,-0.00268844,0.00861161,0.00365272,-0. 05558055,-0.06654828,-0.03578153,0.00042127,-0.00329908,0.00126013,0.0 0315662,0.00183321,0.00035926,-0.00013466,0.00006417,0.00023289,-0.000 15661,0.00001530,0.00003226,-0.00289713,0.00112807,0.00243491,0.000510 19,0.00060706,0.00023120,0.00082028,0.00011826,-0.00005635,-0.00022632 ,0.00013672,0.00031981,0.00058466,-0.00024742,-0.00052906,-0.00026989, 0.00006425,0.00052657,-0.00320718,-0.01945341,-0.00434344,0.05717457,- 0.00039215,0.00007327,0.00047844,0.00008908,0.00037118,-0.00025238,-0. 00022190,-0.00145433,-0.00043995,-0.07426643,-0.30017551,-0.06807883,- 0.00559740,-0.01592896,-0.01071234,0.00012905,-0.00192590,0.00467759,0 .00003401,-0.00000367,-0.00004321,0.00004696,-0.00003674,0.00006549,0. 00082707,0.00088267,-0.00024372,0.00000339,0.00012967,-0.00017710,-0.0 0044957,-0.00112323,-0.00043360,0.00003739,0.00000633,-0.00001573,0.00 027831,0.00066049,-0.00007957,0.00032184,0.00003693,-0.00009311,0.0007 5873,0.00170457,0.00082001,0.07840162,0.31678324,-0.00062231,-0.000734 22,0.00052919,-0.00018771,0.00095546,-0.00039051,0.00029314,-0.0043445 7,-0.00264033,-0.03539291,-0.07729495,-0.07088719,0.00610630,0.0250089 6,0.00999991,-0.00224550,0.00212133,-0.00280943,0.00014467,-0.00002596 ,-0.00010324,0.00010402,-0.00002339,-0.00004149,0.00225604,-0.00106368 ,0.00000961,0.00008007,0.00006743,-0.00015709,0.00023274,0.00115577,0. 00023013,0.00003293,0.00005552,-0.00002412,0.00031587,0.00012469,0.000 54962,0.00038532,-0.00014294,-0.00016148,-0.00388196,-0.02038747,-0.00 420736,0.03237929,0.07452802,0.07010379||0.00008814,0.00003780,-0.0000 2488,-0.00000286,-0.00003748,-0.00010196,0.00006650,-0.00005469,-0.000 01558,-0.00003586,-0.00002201,0.00007671,-0.00010839,-0.00000379,-0.00 000682,-0.00001475,0.00007064,0.00006789,-0.00001615,0.00001886,0.0000 4569,-0.00005533,-0.00003275,-0.00002361,-0.00003069,-0.00004061,-0.00 004582,-0.00000445,0.00001287,0.00002404,0.00005003,-0.00000226,-0.000 01398,0.00002713,0.00000279,-0.00000443,0.00000222,0.00000349,0.000025 15,-0.00003081,0.00003681,0.00002853,0.00004052,0.00001404,-0.00003577 ,0.00002475,-0.00000370,0.00000484|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:46:51 2013.