Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2304. 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. 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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 22-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,modredundant) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,14=-1,18=120,26=4,27=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4,27=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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4,27=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 -1.14098 -2.7888 -0.12949 C -1.13373 -1.54219 0.34395 C -0.59392 -0.34007 -0.38137 C 0.52671 0.0845 0.59879 C 0.36504 -0.97436 1.65485 C 1.29426 -1.86618 2.00048 H -1.54034 -3.61916 0.44691 H -1.53519 -1.3529 1.34154 H -0.60522 -1.00057 2.15493 H 2.27545 -1.88067 1.52941 H 1.11475 -2.61324 2.76918 H -0.75048 -3.02709 -1.11721 H -1.34196 0.45642 -0.50554 H -0.21705 -0.577 -1.38505 H 1.52265 0.08211 0.13657 H 0.36014 1.10129 0.9832 The following ModRedundant input section has been read: ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.74252 -1.88839 -0.32022 C -1.90419 -2.94725 0.73585 C -0.97498 -3.83907 1.08147 C -3.41021 -4.76169 -1.0485 C -3.40297 -3.51509 -0.57505 C -2.86316 -2.31296 -1.30038 H -1.90909 -0.8716 0.06419 H -2.87445 -2.97346 1.23593 H -3.80442 -3.32579 0.42254 H -2.48628 -2.54989 -2.30405 H -3.6112 -1.51647 -1.42454 H -0.74659 -1.89078 -0.78244 H -1.15448 -4.58613 1.85017 H 0.00621 -3.85356 0.6104 H -3.01972 -4.99998 -2.03621 H -3.80958 -5.59205 -0.47209 The following ModRedundant input section has been read: Iteration 1 RMS(Cart)= 0.09412826 RMS(Int)= 0.90978778 Iteration 2 RMS(Cart)= 0.05295094 RMS(Int)= 0.90413472 Iteration 3 RMS(Cart)= 0.04844815 RMS(Int)= 0.90233620 Iteration 4 RMS(Cart)= 0.04409104 RMS(Int)= 0.90317128 Iteration 5 RMS(Cart)= 0.03917789 RMS(Int)= 0.90597275 Iteration 6 RMS(Cart)= 0.03515696 RMS(Int)= 0.91013394 Iteration 7 RMS(Cart)= 0.03334213 RMS(Int)= 0.91347577 Iteration 8 RMS(Cart)= 0.01779510 RMS(Int)= 0.91573713 Iteration 9 RMS(Cart)= 0.00219807 RMS(Int)= 0.91663984 Iteration 10 RMS(Cart)= 0.00094193 RMS(Int)= 0.91698704 Iteration 11 RMS(Cart)= 0.00046741 RMS(Int)= 0.91712600 Iteration 12 RMS(Cart)= 0.00026176 RMS(Int)= 0.91718539 Iteration 13 RMS(Cart)= 0.00015786 RMS(Int)= 0.91721291 Iteration 14 RMS(Cart)= 0.00009842 RMS(Int)= 0.91722678 Iteration 15 RMS(Cart)= 0.00006216 RMS(Int)= 0.91723433 Iteration 16 RMS(Cart)= 0.00003946 RMS(Int)= 0.91723867 Iteration 17 RMS(Cart)= 0.00002509 RMS(Int)= 0.91724128 Iteration 18 RMS(Cart)= 0.00001597 RMS(Int)= 0.91724288 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724388 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724450 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724490 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724515 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724532 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724542 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724548 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724552 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724555 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724557 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724558 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724558 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724559 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724559 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724559 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724559 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9615 2 6.3576 4.6780 -1.7160 -1.6796 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 0.9647 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6052 1.7160 1.6796 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 0.9647 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6750 0.1613 0.1551 0.9615 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 1.0643 1.3995 0.3405 0.3352 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0701 19 2.1233 2.0948 -0.0751 -0.0285 0.3794 20 1.7110 1.7312 0.1168 0.0202 0.1730 21 1.9550 1.8684 0.0079 -0.0866 22 2.0329 2.0221 -0.0857 -0.0108 0.1262 23 2.1869 2.1881 0.0000 0.0012 24 2.0765 2.0482 -0.0284 -0.0283 0.9966 25 2.0197 2.0469 0.0284 0.0272 0.9574 26 1.7453 1.4140 -0.3405 -0.3313 0.9731 27 1.9705 2.0940 0.0782 0.1235 1.5791 28 1.9731 2.0677 0.0751 0.0946 1.2595 29 1.9447 1.8976 -0.1168 -0.0471 0.4029 30 1.9708 2.0452 -0.0079 0.0743 31 1.8614 1.8987 0.0857 0.0373 0.4347 32 1.7453 1.4140 -0.3405 -0.3313 0.9731 33 1.9708 2.0452 -0.0079 0.0743 34 1.9447 1.8976 -0.1168 -0.0471 0.4029 35 1.9731 2.0677 0.0751 0.0946 1.2595 36 1.9705 2.0940 0.0782 0.1235 1.5791 37 1.8614 1.8987 0.0857 0.0373 0.4347 38 2.1869 2.1881 0.0000 0.0012 39 2.0197 2.0469 0.0284 0.0272 0.9574 40 2.0765 2.0482 -0.0284 -0.0283 0.9966 41 1.0643 1.3995 0.3405 0.3352 0.9843 42 1.9550 1.8684 0.0079 -0.0866 43 1.7110 1.7312 0.1168 0.0202 0.1730 44 2.1233 2.0948 -0.0751 -0.0285 0.3794 45 2.1270 2.1215 -0.0782 -0.0055 0.0701 46 2.0329 2.0221 -0.0857 -0.0108 0.1262 47 1.7208 1.8935 0.1746 0.1727 0.9892 48 -1.4069 -1.2440 0.1744 0.1629 0.9340 49 3.1343 -2.7348 -2.6397 -5.8691 2.2234 50 0.0066 0.4109 0.5017 0.4043 0.8058 51 -0.0122 0.0765 -0.0089 0.0887 52 -3.1399 -3.0610 3.1325 0.0789 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0077 -2.0693 -0.0469 -0.0616 1.3125 55 2.1311 2.1059 -0.0220 -0.0251 1.1438 56 -2.1311 -2.1059 0.0220 0.0251 1.1438 57 2.1444 2.1080 -0.0250 -0.0365 1.4610 58 0.0000 0.0000 0.0000 0.0000 59 2.0077 2.0693 0.0469 0.0616 1.3125 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1080 0.0250 0.0365 1.4610 62 -2.0700 -1.9006 0.1746 0.1694 0.9701 63 2.1451 2.5238 -2.6397 0.3787 -0.1435 64 0.0300 0.1262 -0.0089 0.0962 65 1.0581 1.2369 0.1744 0.1788 1.0253 66 -1.0100 -0.6219 0.5017 0.3882 0.7737 67 -3.1251 -3.0195 3.1325 0.1056 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1016 2.0503 -0.0469 -0.0512 1.0914 70 -2.0871 -2.0721 -0.0220 0.0150 -0.6822 71 2.0871 2.0721 0.0220 -0.0150 -0.6822 72 -2.0945 -2.1607 -0.0250 -0.0662 2.6534 73 0.0000 0.0000 0.0000 0.0000 74 -2.1016 -2.0503 0.0469 0.0512 1.0914 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1607 0.0250 0.0662 2.6534 77 2.0700 1.9006 -0.1746 -0.1694 0.9701 78 -1.0581 -1.2369 -0.1744 -0.1788 1.0253 79 -0.0300 -0.1262 0.0089 -0.0962 80 3.1251 3.0195 -3.1325 -0.1056 0.0337 81 -2.1451 -2.5238 2.6397 -0.3787 -0.1435 82 1.0100 0.6219 -0.5017 -0.3882 0.7737 83 -1.7208 -1.8935 -0.1746 -0.1727 0.9892 84 0.0122 -0.0765 0.0089 -0.0887 85 -3.1343 2.7348 2.6397 5.8691 2.2234 86 1.4069 1.2440 -0.1744 -0.1629 0.9340 87 3.1399 3.0610 -3.1325 -0.0789 0.0252 88 -0.0066 -0.4109 -0.5017 -0.4043 0.8058 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) 2.4755 3.3643 1.5482 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) 2.4369 1.5482 3.3643 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) 80.1852 60.9821 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5511 121.8653 112.9024 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0255 121.659 113.049 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1905 98.0324 111.4216 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0521 112.0147 112.9208 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8553 116.4752 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3675 125.2997 125.2997 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3535 118.9768 115.7191 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2786 115.7191 118.9768 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0163 100.0 60.9821 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9791 112.9024 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4713 113.049 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7244 111.4216 98.0324 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1802 112.9208 112.0147 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7873 106.6521 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0163 100.0 60.9821 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1802 112.9208 112.0147 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7244 111.4216 98.0324 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4713 113.049 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9791 112.9024 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7873 106.6521 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3675 125.2997 125.2997 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2786 115.7191 118.9768 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3535 118.9768 115.7191 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1852 60.9821 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0521 112.0147 112.9208 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1905 98.0324 111.4216 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0255 121.659 113.049 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5511 121.8653 112.9024 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8553 116.4752 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4895 98.5948 118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2756 -80.6075 -60.6259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.693 179.5813 -122.9048 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5419 0.3789 57.8697 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.382 -0.7016 -1.7185 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3831 -179.904 179.0561 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5618 -115.0321 -120.4109 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6603 122.1007 119.582 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6603 -122.1007 -119.582 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7778 122.8672 120.0071 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5618 115.0321 120.4109 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7778 -122.8672 -120.0071 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8961 -118.5996 -98.5948 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6046 122.9048 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2306 1.7185 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8692 60.6259 80.6075 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6301 -57.8697 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0042 -179.0561 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4756 120.4109 115.0321 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7229 -119.582 -122.1007 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7229 119.582 122.1007 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8015 -120.0071 -122.8672 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4756 -120.4109 -115.0321 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8015 120.0071 122.8672 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8961 118.5996 98.5948 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8692 -60.6259 -80.6075 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2306 -1.7185 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.0042 179.0561 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6046 -122.9048 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6301 57.8697 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4895 -98.5948 -118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.382 0.7016 1.7185 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.693 -179.5813 122.9048 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2756 80.6075 60.6259 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3831 179.904 -179.0561 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5419 -0.3789 -57.8697 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 -0.760993 -2.792528 0.139594 2 6 0 -1.104708 -1.431805 0.324291 3 6 0 -0.950883 -0.404934 -0.647076 4 6 0 0.813103 0.263377 0.895787 5 6 0 0.337847 -0.885273 1.586016 6 6 0 1.030895 -2.113646 1.706861 7 1 0 -1.222526 -3.585016 0.734746 8 1 0 -1.518665 -1.145997 1.293380 9 1 0 -0.644015 -0.814623 2.058389 10 1 0 1.982294 -2.258303 1.188127 11 1 0 0.822152 -2.810361 2.523115 12 1 0 -0.273702 -3.113018 -0.785071 13 1 0 -1.686045 0.401783 -0.710331 14 1 0 -0.648795 -0.686169 -1.659411 15 1 0 1.838147 0.256044 0.515783 16 1 0 0.586026 1.262589 1.276927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415563 0.000000 3 C 2.521014 1.421858 0.000000 4 C 3.519682 2.622642 2.436948 0.000000 5 C 2.633858 1.992890 2.622642 1.421858 0.000000 6 C 2.475494 2.633858 3.519682 2.521014 1.415563 7 H 1.093278 2.195148 3.477951 4.356587 3.232342 8 H 2.148570 1.091870 2.153351 2.753463 1.897432 9 H 2.758181 1.897432 2.753463 2.153351 1.091870 10 H 2.985036 3.310422 3.925108 2.794877 2.178929 11 H 2.861440 3.232342 4.356587 3.477951 2.195148 12 H 1.093239 2.178929 2.794877 3.925108 3.310422 13 H 3.432450 2.184134 1.093278 2.973972 3.320521 14 H 2.772319 2.167695 1.093239 3.093190 3.397926 15 H 4.023784 3.397926 3.093190 1.093239 2.167695 16 H 4.421760 3.320521 2.973972 1.093278 2.184134 6 7 8 9 10 6 C 0.000000 7 H 2.861440 0.000000 8 H 2.758181 2.519640 0.000000 9 H 2.148570 3.124385 1.208330 0.000000 10 H 1.093239 3.498084 3.674917 3.120747 0.000000 11 H 1.093278 2.824723 3.124385 2.519640 1.852807 12 H 2.985036 1.852807 3.120747 3.674917 3.116659 13 H 4.421760 4.265873 2.537419 3.198637 4.912932 14 H 4.023784 3.803218 3.112409 3.720022 4.183623 15 H 2.772319 4.916239 3.720022 3.112409 2.606677 16 H 3.432450 5.202317 3.198637 2.537419 3.788684 11 12 13 14 15 11 H 0.000000 12 H 3.498084 0.000000 13 H 5.202317 3.788684 0.000000 14 H 4.916239 2.606677 1.777718 0.000000 15 H 3.803218 4.183623 3.734236 3.435712 0.000000 16 H 4.265873 4.912932 3.138867 3.734236 1.777718 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 0.718615 1.047427 1.237747 2 6 0 -0.373506 0.179749 0.996445 3 6 0 -0.373506 -1.224667 1.218474 4 6 0 -0.373506 -1.224667 -1.218474 5 6 0 -0.373506 0.179749 -0.996445 6 6 0 0.718615 1.047427 -1.237747 7 1 0 0.572024 2.116669 1.412362 8 1 0 -1.290352 0.624370 0.604165 9 1 0 -1.290352 0.624370 -0.604165 10 1 0 1.680910 0.639524 -1.558329 11 1 0 0.572024 2.116669 -1.412362 12 1 0 1.680910 0.639524 1.558329 13 1 0 -1.281517 -1.722261 1.569433 14 1 0 0.489318 -1.673358 1.717856 15 1 0 0.489318 -1.673358 -1.717856 16 1 0 -1.281517 -1.722261 -1.569433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2844202 3.7897429 2.3162090 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 226.5234067410 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -234.392464860 A.U. after 15 cycles NFock= 15 Conv=0.28D-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 -- -10.19135 -10.19132 -10.18606 -10.18605 -10.18343 Alpha occ. eigenvalues -- -10.18342 -0.82217 -0.74140 -0.67665 -0.64185 Alpha occ. eigenvalues -- -0.61141 -0.51458 -0.48455 -0.43758 -0.43395 Alpha occ. eigenvalues -- -0.40322 -0.39098 -0.37873 -0.36141 -0.35146 Alpha occ. eigenvalues -- -0.30422 -0.20225 -0.17834 Alpha virt. eigenvalues -- -0.03813 -0.03286 0.07068 0.11840 0.12668 Alpha virt. eigenvalues -- 0.14038 0.16683 0.16878 0.17397 0.18021 Alpha virt. eigenvalues -- 0.18036 0.21044 0.27998 0.28697 0.33396 Alpha virt. eigenvalues -- 0.36274 0.40256 0.46516 0.47345 0.53243 Alpha virt. eigenvalues -- 0.54550 0.56428 0.59106 0.60166 0.62187 Alpha virt. eigenvalues -- 0.62732 0.64110 0.64583 0.72326 0.75929 Alpha virt. eigenvalues -- 0.78432 0.80228 0.81931 0.84819 0.85699 Alpha virt. eigenvalues -- 0.86368 0.87483 0.88708 0.92240 0.92652 Alpha virt. eigenvalues -- 0.93374 0.96770 0.98371 0.99980 1.13143 Alpha virt. eigenvalues -- 1.13721 1.22714 1.25774 1.28961 1.36752 Alpha virt. eigenvalues -- 1.37420 1.45558 1.57687 1.60527 1.72582 Alpha virt. eigenvalues -- 1.72591 1.78157 1.84325 1.85438 1.90539 Alpha virt. eigenvalues -- 1.93635 1.97058 1.97769 2.00082 2.03914 Alpha virt. eigenvalues -- 2.09319 2.14897 2.17013 2.26761 2.28504 Alpha virt. eigenvalues -- 2.29532 2.37033 2.37180 2.41504 2.50103 Alpha virt. eigenvalues -- 2.54660 2.56278 2.75779 2.76408 2.81614 Alpha virt. eigenvalues -- 2.87583 4.14817 4.22036 4.25329 4.33430 Alpha virt. eigenvalues -- 4.42933 4.68409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141252 0.603180 -0.038162 -0.005028 -0.050896 -0.003478 2 C 0.603180 4.997810 0.567058 -0.047912 -0.210815 -0.050896 3 C -0.038162 0.567058 5.133175 0.042816 -0.047912 -0.005028 4 C -0.005028 -0.047912 0.042816 5.133175 0.567058 -0.038162 5 C -0.050896 -0.210815 -0.047912 0.567058 4.997810 0.603180 6 C -0.003478 -0.050896 -0.005028 -0.038162 0.603180 5.141252 7 H 0.365208 -0.027047 0.004080 -0.000058 -0.000213 0.001444 8 H -0.058017 0.414262 -0.058557 0.004110 -0.071186 0.002169 9 H 0.002169 -0.071186 0.004110 -0.058557 0.414262 -0.058017 10 H -0.000101 -0.000121 0.000490 -0.008674 -0.033669 0.369466 11 H 0.001444 -0.000213 -0.000058 0.004080 -0.027047 0.365208 12 H 0.369466 -0.033669 -0.008674 0.000490 -0.000121 -0.000101 13 H 0.003949 -0.026338 0.365221 -0.000509 -0.000012 -0.000011 14 H -0.009109 -0.035655 0.368695 0.000833 0.000564 0.000480 15 H 0.000480 0.000564 0.000833 0.368695 -0.035655 -0.009109 16 H -0.000011 -0.000012 -0.000509 0.365221 -0.026338 0.003949 7 8 9 10 11 12 1 C 0.365208 -0.058017 0.002169 -0.000101 0.001444 0.369466 2 C -0.027047 0.414262 -0.071186 -0.000121 -0.000213 -0.033669 3 C 0.004080 -0.058557 0.004110 0.000490 -0.000058 -0.008674 4 C -0.000058 0.004110 -0.058557 -0.008674 0.004080 0.000490 5 C -0.000213 -0.071186 0.414262 -0.033669 -0.027047 -0.000121 6 C 0.001444 0.002169 -0.058017 0.369466 0.365208 -0.000101 7 H 0.553689 -0.005731 0.000901 0.000293 -0.001011 -0.040491 8 H -0.005731 0.678984 -0.059155 -0.000437 0.000901 0.005577 9 H 0.000901 -0.059155 0.678984 0.005577 -0.005731 -0.000437 10 H 0.000293 -0.000437 0.005577 0.557413 -0.040491 -0.000970 11 H -0.001011 0.000901 -0.005731 -0.040491 0.553689 0.000293 12 H -0.040491 0.005577 -0.000437 -0.000970 0.000293 0.557413 13 H -0.000196 -0.006219 0.000677 0.000003 -0.000001 -0.000023 14 H 0.000015 0.005773 -0.000441 -0.000071 0.000005 0.005400 15 H 0.000005 -0.000441 0.005773 0.005400 0.000015 -0.000071 16 H -0.000001 0.000677 -0.006219 -0.000023 -0.000196 0.000003 13 14 15 16 1 C 0.003949 -0.009109 0.000480 -0.000011 2 C -0.026338 -0.035655 0.000564 -0.000012 3 C 0.365221 0.368695 0.000833 -0.000509 4 C -0.000509 0.000833 0.368695 0.365221 5 C -0.000012 0.000564 -0.035655 -0.026338 6 C -0.000011 0.000480 -0.009109 0.003949 7 H -0.000196 0.000015 0.000005 -0.000001 8 H -0.006219 0.005773 -0.000441 0.000677 9 H 0.000677 -0.000441 0.005773 -0.006219 10 H 0.000003 -0.000071 0.005400 -0.000023 11 H -0.000001 0.000005 0.000015 -0.000196 12 H -0.000023 0.005400 -0.000071 0.000003 13 H 0.565118 -0.048110 0.000210 -0.000709 14 H -0.048110 0.572420 -0.000675 0.000210 15 H 0.000210 -0.000675 0.572420 -0.048110 16 H -0.000709 0.000210 -0.048110 0.565118 Mulliken charges: 1 1 C -0.322348 2 C -0.079010 3 C -0.327576 4 C -0.327576 5 C -0.079010 6 C -0.322348 7 H 0.149113 8 H 0.147289 9 H 0.147289 10 H 0.145915 11 H 0.149113 12 H 0.145915 13 H 0.146950 14 H 0.139666 15 H 0.139666 16 H 0.146950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027320 2 C 0.068279 3 C -0.040960 4 C -0.040960 5 C 0.068279 6 C -0.027320 Electronic spatial extent (au): = 603.1200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2660 Y= 0.5662 Z= 0.0000 Tot= 0.6256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0369 YY= -36.9495 ZZ= -41.2607 XY= -0.1069 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0455 YY= 1.1328 ZZ= -3.1784 XY= -0.1069 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7268 YYY= 6.3675 ZZZ= 0.0000 XYY= -0.8161 XXY= -1.1915 XXZ= 0.0000 XZZ= 3.3266 YZZ= -4.1299 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.9504 YYYY= -293.8382 ZZZZ= -412.3782 XXXY= -48.2219 XXXZ= 0.0000 YYYX= -47.0734 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.9482 XXZZ= -83.0227 YYZZ= -102.7376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.5752 N-N= 2.265234067410D+02 E-N=-9.948589112901D+02 KE= 2.321786447226D+02 Symmetry A' KE= 1.156911463678D+02 Symmetry A" KE= 1.164874983549D+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 -0.019648253 0.032358075 -0.008468593 2 6 -0.078335704 -0.050387801 -0.093287242 3 6 -0.014495588 -0.024433163 0.003687833 4 6 0.007014936 -0.016283600 0.022501926 5 6 0.109261945 0.020686193 0.070794290 6 6 -0.004143274 0.038232353 0.005092775 7 1 0.007832514 0.006241314 0.004191669 8 1 -0.041755865 -0.018072282 -0.042513810 9 1 0.048142357 0.015986917 0.036115309 10 1 -0.004444577 0.001653118 0.000953244 11 1 -0.006695160 0.000737301 -0.008514903 12 1 -0.001317041 0.002838029 0.003688731 13 1 0.008844456 0.004796649 0.014120300 14 1 0.009769737 -0.002254338 0.005659291 15 1 -0.004760218 -0.007759214 -0.007049276 16 1 -0.015270265 -0.004339550 -0.006971544 ------------------------------------------------------------------- Cartesian Forces: Max 0.109261945 RMS 0.031725032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095434288 RMS 0.029455488 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 0.01764 0.01841 0.01841 0.03172 Eigenvalues --- 0.03227 0.03673 0.03856 0.04860 0.04875 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08235 0.08392 0.08835 Eigenvalues --- 0.08842 0.10063 0.10231 0.12577 0.15996 Eigenvalues --- 0.16000 0.17477 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38111 0.40748 Eigenvalues --- 0.41721 0.428861000.000001000.000001000.00000 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 0.23035 0.22309 0.22216 0.22216 0.22134 D11 D12 D27 D23 D28 1 0.22134 0.21960 0.21397 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 0.05476 -0.05476 0.00817 0.05096 2 R2 -0.58250 0.58250 0.00000 0.01764 3 R3 0.00413 -0.00413 0.02979 0.01841 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05476 0.05476 -0.05605 0.03172 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58250 -0.58250 0.00000 0.03673 8 R8 -0.00413 0.00413 0.06283 0.03856 9 R9 -0.00303 0.00303 0.00107 0.04860 10 R10 -0.05476 0.05476 0.00000 0.04875 11 R11 -0.00303 0.00303 0.00000 0.05069 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05476 -0.05476 -0.00490 0.05180 14 R14 0.00000 0.00000 -0.00174 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00413 -0.00413 -0.00840 0.07466 17 A1 0.11365 -0.11365 -0.01112 0.07727 18 A2 -0.01402 0.01402 0.00000 0.08235 19 A3 -0.01326 0.01326 -0.00032 0.08392 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00573 0.00573 0.00062 0.08842 22 A6 -0.01877 0.01877 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.06818 0.10231 24 A8 -0.00979 0.00979 0.00000 0.12577 25 A9 0.00942 -0.00942 0.00079 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03651 -0.03651 0.00000 0.17477 28 A12 0.03440 -0.03440 0.05570 0.21943 29 A13 -0.03827 0.03827 -0.00145 0.34434 30 A14 0.00307 -0.00307 0.00000 0.34437 31 A15 0.03172 -0.03172 -0.00439 0.34437 32 A16 -0.11335 0.11335 0.00000 0.34437 33 A17 0.00307 -0.00307 -0.00094 0.34440 34 A18 -0.03827 0.03827 0.00000 0.34441 35 A19 0.03440 -0.03440 -0.00325 0.34441 36 A20 0.03651 -0.03651 0.00000 0.34441 37 A21 0.03172 -0.03172 -0.00001 0.34597 38 A22 0.00038 -0.00038 -0.01883 0.34597 39 A23 0.00942 -0.00942 0.00000 0.38111 40 A24 -0.00979 0.00979 0.00000 0.40748 41 A25 0.11365 -0.11365 -0.01650 0.41721 42 A26 -0.00573 0.00573 -0.04960 0.42886 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01326 0.01326 0.000001000.00000 45 A29 -0.01402 0.01402 0.000001000.00000 46 A30 -0.01877 0.01877 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05512 -0.05512 0.000001000.00000 49 D3 0.16694 -0.16694 0.000001000.00000 50 D4 0.16662 -0.16662 0.000001000.00000 51 D5 -0.00117 0.00117 0.000001000.00000 52 D6 -0.00149 0.00149 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01529 0.01529 0.000001000.00000 55 D9 -0.00825 0.00825 0.000001000.00000 56 D10 0.00825 -0.00825 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01529 -0.01529 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05563 -0.05563 0.000001000.00000 63 D17 0.16248 -0.16248 0.000001000.00000 64 D18 0.00256 -0.00256 0.000001000.00000 65 D19 0.05591 -0.05591 0.000001000.00000 66 D20 0.16276 -0.16276 0.000001000.00000 67 D21 0.00283 -0.00283 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01722 0.01722 0.000001000.00000 70 D24 -0.00436 0.00436 0.000001000.00000 71 D25 0.00436 -0.00436 0.000001000.00000 72 D26 -0.01287 0.01287 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01722 -0.01722 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01287 -0.01287 0.000001000.00000 77 D31 -0.05563 0.05563 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00256 0.00256 0.000001000.00000 80 D34 -0.00283 0.00283 0.000001000.00000 81 D35 -0.16248 0.16248 0.000001000.00000 82 D36 -0.16276 0.16276 0.000001000.00000 83 D37 -0.05544 0.05544 0.000001000.00000 84 D38 0.00117 -0.00117 0.000001000.00000 85 D39 -0.16694 0.16694 0.000001000.00000 86 D40 -0.05512 0.05512 0.000001000.00000 87 D41 0.00149 -0.00149 0.000001000.00000 88 D42 -0.16662 0.16662 0.000001000.00000 RFO step: Lambda0=5.223909924D-02 Lambda=-9.99154087D-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)= 0.03486573 RMS(Int)= 0.00183265 Iteration 2 RMS(Cart)= 0.00266785 RMS(Int)= 0.00022933 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00022933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022933 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67503 -0.05921 0.00000 0.01583 0.01584 2.69086 R2 4.67800 0.09543 0.00000 -0.18225 -0.18229 4.49572 R3 2.06600 -0.00555 0.00000 0.00108 0.00108 2.06708 R4 2.06592 -0.00454 0.00000 0.00077 0.00077 2.06669 R5 2.68692 -0.04435 0.00000 -0.02111 -0.02112 2.66581 R6 2.06333 -0.02663 0.00000 -0.00160 -0.00160 2.06173 R7 4.60516 0.08293 0.00000 0.21686 0.21689 4.82206 R8 2.06600 -0.00322 0.00000 -0.00161 -0.00161 2.06438 R9 2.06592 -0.00196 0.00000 -0.00116 -0.00116 2.06476 R10 2.68692 -0.04435 0.00000 -0.02111 -0.02112 2.66581 R11 2.06592 -0.00196 0.00000 -0.00116 -0.00116 2.06476 R12 2.06600 -0.00322 0.00000 -0.00161 -0.00161 2.06438 R13 2.67503 -0.05921 0.00000 0.01583 0.01584 2.69086 R14 2.06333 -0.02663 0.00000 -0.00160 -0.00160 2.06173 R15 2.06592 -0.00454 0.00000 0.00077 0.00077 2.06669 R16 2.06600 -0.00555 0.00000 0.00108 0.00108 2.06708 A1 1.39950 0.03590 0.00000 0.04419 0.04412 1.44362 A2 2.12147 -0.00274 0.00000 -0.00528 -0.00621 2.11526 A3 2.09484 -0.00531 0.00000 -0.00504 -0.00536 2.08948 A4 1.73120 0.01247 0.00000 0.01376 0.01399 1.74519 A5 1.86841 -0.04337 0.00000 -0.00722 -0.00721 1.86120 A6 2.02206 0.00592 0.00000 -0.00606 -0.00633 2.01572 A7 2.18808 0.05174 0.00000 0.00374 0.00375 2.19182 A8 2.04821 -0.02664 0.00000 -0.00526 -0.00526 2.04294 A9 2.04690 -0.02516 0.00000 0.00151 0.00150 2.04840 A10 1.41400 0.03921 0.00000 -0.03356 -0.03359 1.38041 A11 2.09403 -0.00777 0.00000 0.01177 0.01115 2.10518 A12 2.06771 -0.01095 0.00000 0.01057 0.01013 2.07785 A13 1.89760 0.00963 0.00000 -0.01207 -0.01188 1.88572 A14 2.04518 -0.04644 0.00000 -0.00474 -0.00461 2.04057 A15 1.89870 0.01491 0.00000 0.01229 0.01195 1.91065 A16 1.41400 0.03921 0.00000 -0.03356 -0.03359 1.38041 A17 2.04518 -0.04644 0.00000 -0.00474 -0.00461 2.04057 A18 1.89760 0.00963 0.00000 -0.01207 -0.01188 1.88572 A19 2.06771 -0.01095 0.00000 0.01057 0.01013 2.07785 A20 2.09403 -0.00777 0.00000 0.01177 0.01115 2.10518 A21 1.89870 0.01491 0.00000 0.01229 0.01195 1.91065 A22 2.18808 0.05174 0.00000 0.00374 0.00375 2.19182 A23 2.04690 -0.02516 0.00000 0.00151 0.00150 2.04840 A24 2.04821 -0.02664 0.00000 -0.00526 -0.00526 2.04294 A25 1.39950 0.03590 0.00000 0.04419 0.04412 1.44362 A26 1.86841 -0.04337 0.00000 -0.00722 -0.00721 1.86120 A27 1.73120 0.01247 0.00000 0.01376 0.01399 1.74519 A28 2.09484 -0.00531 0.00000 -0.00504 -0.00536 2.08948 A29 2.12147 -0.00274 0.00000 -0.00528 -0.00621 2.11526 A30 2.02206 0.00592 0.00000 -0.00606 -0.00633 2.01572 D1 1.89350 -0.05806 0.00000 0.00943 0.00943 1.90293 D2 -1.24399 -0.04001 0.00000 0.01223 0.01223 -1.23176 D3 -2.73481 -0.02141 0.00000 0.05290 0.05276 -2.68204 D4 0.41088 -0.00336 0.00000 0.05569 0.05556 0.46645 D5 0.07648 -0.02795 0.00000 -0.00680 -0.00675 0.06973 D6 -3.06101 -0.00991 0.00000 -0.00400 -0.00395 -3.06496 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06929 -0.00491 0.00000 -0.00622 -0.00604 -2.07533 D9 2.10592 -0.00104 0.00000 -0.00304 -0.00262 2.10330 D10 -2.10592 0.00104 0.00000 0.00304 0.00262 -2.10330 D11 2.10797 -0.00387 0.00000 -0.00317 -0.00341 2.10456 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06929 0.00491 0.00000 0.00622 0.00604 2.07533 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10797 0.00387 0.00000 0.00317 0.00341 -2.10456 D16 -1.90060 0.05675 0.00000 0.02862 0.02856 -1.87204 D17 2.52383 0.02393 0.00000 0.06110 0.06127 2.58509 D18 0.12620 0.02341 0.00000 0.00649 0.00635 0.13255 D19 1.23690 0.03872 0.00000 0.02581 0.02573 1.26264 D20 -0.62186 0.00589 0.00000 0.05829 0.05844 -0.56342 D21 -3.01949 0.00537 0.00000 0.00368 0.00353 -3.01597 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05034 0.00300 0.00000 -0.00516 -0.00517 2.04517 D24 -2.07211 -0.00361 0.00000 -0.00230 -0.00246 -2.07457 D25 2.07211 0.00361 0.00000 0.00230 0.00246 2.07457 D26 -2.16074 0.00661 0.00000 -0.00287 -0.00271 -2.16345 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05034 -0.00300 0.00000 0.00516 0.00517 -2.04517 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16074 -0.00661 0.00000 0.00287 0.00271 2.16345 D31 1.90060 -0.05675 0.00000 -0.02862 -0.02856 1.87204 D32 -1.23690 -0.03872 0.00000 -0.02581 -0.02573 -1.26264 D33 -0.12620 -0.02341 0.00000 -0.00649 -0.00635 -0.13255 D34 3.01949 -0.00537 0.00000 -0.00368 -0.00353 3.01597 D35 -2.52383 -0.02393 0.00000 -0.06110 -0.06127 -2.58509 D36 0.62186 -0.00589 0.00000 -0.05829 -0.05844 0.56342 D37 -1.89350 0.05806 0.00000 -0.00943 -0.00943 -1.90293 D38 -0.07648 0.02795 0.00000 0.00680 0.00675 -0.06973 D39 2.73481 0.02141 0.00000 -0.05290 -0.05276 2.68204 D40 1.24399 0.04001 0.00000 -0.01223 -0.01223 1.23176 D41 3.06101 0.00991 0.00000 0.00400 0.00395 3.06496 D42 -0.41088 0.00336 0.00000 -0.05569 -0.05556 -0.46645 Item Value Threshold Converged? Maximum Force 0.095434 0.000450 NO RMS Force 0.029455 0.000300 NO Maximum Displacement 0.090178 0.001800 NO RMS Displacement 0.036537 0.001200 NO Predicted change in Energy=-4.879572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720803 -2.784564 0.166376 2 6 0 -1.114591 -1.423979 0.312514 3 6 0 -0.997129 -0.424717 -0.676277 4 6 0 0.849937 0.275070 0.939252 5 6 0 0.346007 -0.870611 1.590021 6 6 0 1.001260 -2.132136 1.672571 7 1 0 -1.194775 -3.577597 0.752003 8 1 0 -1.537419 -1.130374 1.274460 9 1 0 -0.631977 -0.787335 2.066401 10 1 0 1.949441 -2.285818 1.149698 11 1 0 0.802059 -2.821069 2.498526 12 1 0 -0.225981 -3.110007 -0.753026 13 1 0 -1.723131 0.389561 -0.733399 14 1 0 -0.689841 -0.710158 -1.685200 15 1 0 1.873275 0.260915 0.556620 16 1 0 0.613799 1.274940 1.310587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423944 0.000000 3 C 2.520971 1.410684 0.000000 4 C 3.525042 2.671880 2.551723 0.000000 5 C 2.613057 2.017817 2.671880 1.410684 0.000000 6 C 2.379030 2.613057 3.525042 2.520971 1.423944 7 H 1.093851 2.199466 3.466944 4.365656 3.225532 8 H 2.151989 1.091021 2.143651 2.790539 1.927265 9 H 2.758062 1.927265 2.790539 2.143651 1.091021 10 H 2.888922 3.291190 3.934483 2.794878 2.183505 11 H 2.785564 3.225532 4.365656 3.466944 2.199466 12 H 1.093646 2.183505 2.794878 3.934483 3.291190 13 H 3.448090 2.180180 1.092424 3.071083 3.356731 14 H 2.780729 2.163519 1.092624 3.198334 3.438866 15 H 4.019511 3.438866 3.198334 1.092624 2.163519 16 H 4.423794 3.356731 3.071083 1.092424 2.180180 6 7 8 9 10 6 C 0.000000 7 H 2.785564 0.000000 8 H 2.758062 2.525721 0.000000 9 H 2.151989 3.135274 1.250868 0.000000 10 H 1.093646 3.422418 3.675433 3.122421 0.000000 11 H 1.093851 2.758627 3.135274 2.525721 1.849950 12 H 2.888922 1.849950 3.122421 3.675433 3.005347 13 H 4.423794 4.268949 2.525112 3.227163 4.918485 14 H 4.019511 3.796989 3.107178 3.752840 4.181526 15 H 2.780729 4.917853 3.752840 3.107178 2.615988 16 H 3.448090 5.208653 3.227163 2.525112 3.806418 11 12 13 14 15 11 H 0.000000 12 H 3.422418 0.000000 13 H 5.208653 3.806418 0.000000 14 H 4.917853 2.615988 1.784094 0.000000 15 H 3.796989 4.181526 3.822935 3.540946 0.000000 16 H 4.268949 4.918485 3.228470 3.822935 1.784094 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 0.727692 1.048108 1.189515 2 6 0 -0.378225 0.169504 1.008909 3 6 0 -0.378225 -1.215692 1.275861 4 6 0 -0.378225 -1.215692 -1.275861 5 6 0 -0.378225 0.169504 -1.008909 6 6 0 0.727692 1.048108 -1.189515 7 1 0 0.578592 2.114999 1.379314 8 1 0 -1.301516 0.606317 0.625434 9 1 0 -1.301516 0.606317 -0.625434 10 1 0 1.694893 0.644976 -1.502673 11 1 0 0.578592 2.114999 -1.379314 12 1 0 1.694893 0.644976 1.502673 13 1 0 -1.287885 -1.717102 1.614235 14 1 0 0.488461 -1.660712 1.770473 15 1 0 0.488461 -1.660712 -1.770473 16 1 0 -1.287885 -1.717102 -1.614235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2865148 3.7495537 2.3022195 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 226.1140547312 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001019 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.403643608 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 -0.004144212 0.024758924 -0.000289444 2 6 -0.075487863 -0.031369767 -0.093867477 3 6 -0.025124825 -0.035489827 0.002669122 4 6 0.012847697 -0.021103406 0.035881636 5 6 0.102106777 0.035914447 0.061464962 6 6 -0.009365882 0.022780621 -0.004856556 7 1 0.005932226 0.006847080 0.002836197 8 1 -0.037104999 -0.016702435 -0.037910237 9 1 0.043156191 0.013705639 0.032289891 10 1 -0.004507824 0.002103338 0.001444644 11 1 -0.005602231 0.002477090 -0.007252369 12 1 -0.001943153 0.003074999 0.003687823 13 1 0.010066355 0.006063844 0.014164642 14 1 0.009428619 -0.002031924 0.005170660 15 1 -0.004384315 -0.007265147 -0.006910767 16 1 -0.015872560 -0.003763476 -0.008522726 ------------------------------------------------------------------- Cartesian Forces: Max 0.102106777 RMS 0.030062535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087502345 RMS 0.027044778 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 --- -0.06755 0.00726 0.01770 0.01840 0.01841 Eigenvalues --- 0.03218 0.03229 0.03750 0.03887 0.04707 Eigenvalues --- 0.04718 0.05250 0.05373 0.05999 0.07393 Eigenvalues --- 0.07462 0.07774 0.08135 0.08307 0.08699 Eigenvalues --- 0.08777 0.10065 0.10127 0.12506 0.15963 Eigenvalues --- 0.16000 0.17511 0.21735 0.34434 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34543 0.34597 0.38005 0.38181 Eigenvalues --- 0.40706 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 0.57639 -0.57539 0.17169 -0.17169 -0.17137 D39 D35 D17 D36 D20 1 0.17137 0.16913 -0.16913 0.16874 -0.16874 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 -0.05435 -0.01301 -0.06755 2 R2 -0.57639 0.57639 0.00000 0.00726 3 R3 0.00407 -0.00407 0.00000 0.01770 4 R4 0.00299 -0.00299 0.02586 0.01840 5 R5 -0.05430 0.05430 0.00000 0.01841 6 R6 0.00005 -0.00005 0.00000 0.03218 7 R7 0.57539 -0.57539 -0.04857 0.03229 8 R8 -0.00406 0.00406 0.00000 0.03750 9 R9 -0.00298 0.00298 0.06078 0.03887 10 R10 -0.05430 0.05430 -0.00263 0.04707 11 R11 -0.00298 0.00298 0.00000 0.04718 12 R12 -0.00406 0.00406 0.00000 0.05250 13 R13 0.05435 -0.05435 -0.00835 0.05373 14 R14 0.00005 -0.00005 -0.00446 0.05999 15 R15 0.00299 -0.00299 -0.00081 0.07393 16 R16 0.00407 -0.00407 0.00000 0.07462 17 A1 0.11198 -0.11198 -0.00455 0.07774 18 A2 -0.01951 0.01951 0.00000 0.08135 19 A3 -0.01604 0.01604 -0.00457 0.08307 20 A4 0.04179 -0.04179 0.00066 0.08699 21 A5 0.00147 -0.00147 0.00000 0.08777 22 A6 -0.02320 0.02320 0.00000 0.10065 23 A7 -0.00018 0.00018 -0.06366 0.10127 24 A8 -0.00940 0.00940 0.00000 0.12506 25 A9 0.00958 -0.00958 0.00169 0.15963 26 A10 -0.11238 0.11238 0.00000 0.16000 27 A11 0.03326 -0.03326 0.00000 0.17511 28 A12 0.03266 -0.03266 0.04817 0.21735 29 A13 -0.04279 0.04279 -0.00285 0.34434 30 A14 -0.00279 0.00279 -0.00337 0.34435 31 A15 0.03523 -0.03523 0.00000 0.34437 32 A16 -0.11238 0.11238 0.00000 0.34437 33 A17 -0.00279 0.00279 -0.00095 0.34440 34 A18 -0.04279 0.04279 -0.00212 0.34441 35 A19 0.03266 -0.03266 0.00000 0.34441 36 A20 0.03326 -0.03326 0.00000 0.34441 37 A21 0.03523 -0.03523 -0.01545 0.34543 38 A22 -0.00018 0.00018 0.00000 0.34597 39 A23 0.00958 -0.00958 -0.01496 0.38005 40 A24 -0.00940 0.00940 0.00000 0.38181 41 A25 0.11198 -0.11198 0.00000 0.40706 42 A26 0.00147 -0.00147 -0.04822 0.42664 43 A27 0.04179 -0.04179 0.000001000.00000 44 A28 -0.01604 0.01604 0.000001000.00000 45 A29 -0.01951 0.01951 0.000001000.00000 46 A30 -0.02320 0.02320 0.000001000.00000 47 D1 0.05494 -0.05494 0.000001000.00000 48 D2 0.05526 -0.05526 0.000001000.00000 49 D3 0.17137 -0.17137 0.000001000.00000 50 D4 0.17169 -0.17169 0.000001000.00000 51 D5 -0.00875 0.00875 0.000001000.00000 52 D6 -0.00843 0.00843 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01360 0.01360 0.000001000.00000 55 D9 -0.00724 0.00724 0.000001000.00000 56 D10 0.00724 -0.00724 0.000001000.00000 57 D11 -0.00637 0.00637 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01360 -0.01360 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00637 -0.00637 0.000001000.00000 62 D16 0.05480 -0.05480 0.000001000.00000 63 D17 0.16913 -0.16913 0.000001000.00000 64 D18 -0.00569 0.00569 0.000001000.00000 65 D19 0.05441 -0.05441 0.000001000.00000 66 D20 0.16874 -0.16874 0.000001000.00000 67 D21 -0.00608 0.00608 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01649 0.01649 0.000001000.00000 70 D24 -0.00688 0.00688 0.000001000.00000 71 D25 0.00688 -0.00688 0.000001000.00000 72 D26 -0.00961 0.00961 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01649 -0.01649 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00961 -0.00961 0.000001000.00000 77 D31 -0.05480 0.05480 0.000001000.00000 78 D32 -0.05441 0.05441 0.000001000.00000 79 D33 0.00569 -0.00569 0.000001000.00000 80 D34 0.00608 -0.00608 0.000001000.00000 81 D35 -0.16913 0.16913 0.000001000.00000 82 D36 -0.16874 0.16874 0.000001000.00000 83 D37 -0.05494 0.05494 0.000001000.00000 84 D38 0.00875 -0.00875 0.000001000.00000 85 D39 -0.17137 0.17137 0.000001000.00000 86 D40 -0.05526 0.05526 0.000001000.00000 87 D41 0.00843 -0.00843 0.000001000.00000 88 D42 -0.17169 0.17169 0.000001000.00000 RFO step: Lambda0=2.419358003D-03 Lambda=-8.96063239D-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)= 0.06929377 RMS(Int)= 0.00338925 Iteration 2 RMS(Cart)= 0.00460286 RMS(Int)= 0.00043856 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00043853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043853 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69086 -0.04347 0.00000 -0.03130 -0.03131 2.65955 R2 4.49572 0.07604 0.00000 0.22281 0.22299 4.71871 R3 2.06708 -0.00602 0.00000 -0.00390 -0.00390 2.06318 R4 2.06669 -0.00490 0.00000 -0.00314 -0.00314 2.06355 R5 2.66581 -0.05473 0.00000 -0.01799 -0.01797 2.64784 R6 2.06173 -0.02354 0.00000 -0.01443 -0.01443 2.04730 R7 4.82206 0.08750 0.00000 0.10448 0.10430 4.92636 R8 2.06438 -0.00291 0.00000 -0.00126 -0.00126 2.06312 R9 2.06476 -0.00159 0.00000 -0.00064 -0.00064 2.06412 R10 2.66581 -0.05473 0.00000 -0.01799 -0.01797 2.64784 R11 2.06476 -0.00159 0.00000 -0.00064 -0.00064 2.06412 R12 2.06438 -0.00291 0.00000 -0.00126 -0.00126 2.06312 R13 2.69086 -0.04347 0.00000 -0.03130 -0.03131 2.65955 R14 2.06173 -0.02354 0.00000 -0.01443 -0.01443 2.04730 R15 2.06669 -0.00490 0.00000 -0.00314 -0.00314 2.06355 R16 2.06708 -0.00602 0.00000 -0.00390 -0.00390 2.06318 A1 1.44362 0.03575 0.00000 0.03760 0.03695 1.48057 A2 2.11526 -0.00375 0.00000 -0.00327 -0.00371 2.11155 A3 2.08948 -0.00548 0.00000 -0.00377 -0.00315 2.08633 A4 1.74519 0.01099 0.00000 0.01207 0.01240 1.75759 A5 1.86120 -0.03996 0.00000 -0.04801 -0.04787 1.81333 A6 2.01572 0.00607 0.00000 0.00588 0.00576 2.02149 A7 2.19182 0.04595 0.00000 0.03240 0.03253 2.22435 A8 2.04294 -0.02190 0.00000 -0.01481 -0.01504 2.02790 A9 2.04840 -0.02415 0.00000 -0.01775 -0.01797 2.03043 A10 1.38041 0.03241 0.00000 0.06116 0.06031 1.44072 A11 2.10518 -0.00567 0.00000 -0.00980 -0.01072 2.09446 A12 2.07785 -0.00898 0.00000 -0.01419 -0.01291 2.06494 A13 1.88572 0.00870 0.00000 0.01317 0.01379 1.89951 A14 2.04057 -0.04227 0.00000 -0.05453 -0.05450 1.98606 A15 1.91065 0.01356 0.00000 0.00983 0.00941 1.92006 A16 1.38041 0.03241 0.00000 0.06116 0.06031 1.44072 A17 2.04057 -0.04227 0.00000 -0.05453 -0.05450 1.98606 A18 1.88572 0.00870 0.00000 0.01317 0.01379 1.89951 A19 2.07785 -0.00898 0.00000 -0.01419 -0.01291 2.06494 A20 2.10518 -0.00567 0.00000 -0.00980 -0.01072 2.09446 A21 1.91065 0.01356 0.00000 0.00983 0.00941 1.92006 A22 2.19182 0.04595 0.00000 0.03240 0.03253 2.22435 A23 2.04840 -0.02415 0.00000 -0.01775 -0.01797 2.03043 A24 2.04294 -0.02190 0.00000 -0.01481 -0.01504 2.02790 A25 1.44362 0.03575 0.00000 0.03760 0.03695 1.48057 A26 1.86120 -0.03996 0.00000 -0.04801 -0.04787 1.81333 A27 1.74519 0.01099 0.00000 0.01207 0.01240 1.75759 A28 2.08948 -0.00548 0.00000 -0.00377 -0.00315 2.08633 A29 2.11526 -0.00375 0.00000 -0.00327 -0.00371 2.11155 A30 2.01572 0.00607 0.00000 0.00588 0.00576 2.02149 D1 1.90293 -0.05281 0.00000 -0.09649 -0.09663 1.80630 D2 -1.23176 -0.03538 0.00000 -0.06809 -0.06801 -1.29977 D3 -2.68204 -0.01852 0.00000 -0.05987 -0.06014 -2.74218 D4 0.46645 -0.00108 0.00000 -0.03146 -0.03151 0.43494 D5 0.06973 -0.02658 0.00000 -0.06206 -0.06210 0.00763 D6 -3.06496 -0.00915 0.00000 -0.03366 -0.03348 -3.09844 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07533 -0.00321 0.00000 -0.00533 -0.00475 -2.08009 D9 2.10330 0.00032 0.00000 0.00100 0.00145 2.10475 D10 -2.10330 -0.00032 0.00000 -0.00100 -0.00145 -2.10475 D11 2.10456 -0.00352 0.00000 -0.00633 -0.00620 2.09835 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07533 0.00321 0.00000 0.00533 0.00475 2.08009 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10456 0.00352 0.00000 0.00633 0.00620 -2.09835 D16 -1.87204 0.05324 0.00000 0.08466 0.08492 -1.78712 D17 2.58509 0.02467 0.00000 0.03457 0.03505 2.62014 D18 0.13255 0.02139 0.00000 0.05357 0.05359 0.18614 D19 1.26264 0.03576 0.00000 0.05619 0.05627 1.31891 D20 -0.56342 0.00720 0.00000 0.00610 0.00640 -0.55702 D21 -3.01597 0.00392 0.00000 0.02510 0.02494 -2.99102 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04517 0.00335 0.00000 0.01053 0.00934 2.05451 D24 -2.07457 -0.00229 0.00000 -0.00541 -0.00629 -2.08085 D25 2.07457 0.00229 0.00000 0.00541 0.00629 2.08085 D26 -2.16345 0.00565 0.00000 0.01593 0.01563 -2.14782 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04517 -0.00335 0.00000 -0.01053 -0.00934 -2.05451 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16345 -0.00565 0.00000 -0.01593 -0.01563 2.14782 D31 1.87204 -0.05324 0.00000 -0.08466 -0.08492 1.78712 D32 -1.26264 -0.03576 0.00000 -0.05619 -0.05627 -1.31891 D33 -0.13255 -0.02139 0.00000 -0.05357 -0.05359 -0.18614 D34 3.01597 -0.00392 0.00000 -0.02510 -0.02494 2.99102 D35 -2.58509 -0.02467 0.00000 -0.03457 -0.03505 -2.62014 D36 0.56342 -0.00720 0.00000 -0.00610 -0.00640 0.55702 D37 -1.90293 0.05281 0.00000 0.09649 0.09663 -1.80630 D38 -0.06973 0.02658 0.00000 0.06206 0.06210 -0.00763 D39 2.68204 0.01852 0.00000 0.05987 0.06014 2.74218 D40 1.23176 0.03538 0.00000 0.06809 0.06801 1.29977 D41 3.06496 0.00915 0.00000 0.03366 0.03348 3.09844 D42 -0.46645 0.00108 0.00000 0.03146 0.03151 -0.43494 Item Value Threshold Converged? Maximum Force 0.087502 0.000450 NO RMS Force 0.027045 0.000300 NO Maximum Displacement 0.286270 0.001800 NO RMS Displacement 0.071869 0.001200 NO Predicted change in Energy=-8.879403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767527 -2.797359 0.132146 2 6 0 -1.194763 -1.460909 0.242004 3 6 0 -1.019421 -0.430961 -0.691674 4 6 0 0.867598 0.283962 0.958799 5 6 0 0.429138 -0.845671 1.662342 6 6 0 1.039952 -2.112571 1.713050 7 1 0 -1.249727 -3.590607 0.706812 8 1 0 -1.688907 -1.191440 1.167711 9 1 0 -0.502632 -0.742003 2.205281 10 1 0 1.959962 -2.289501 1.152061 11 1 0 0.851279 -2.794612 2.544448 12 1 0 -0.227189 -3.118134 -0.760922 13 1 0 -1.752539 0.375195 -0.759371 14 1 0 -0.657391 -0.691660 -1.688697 15 1 0 1.867582 0.264961 0.519759 16 1 0 0.644717 1.283429 1.337379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407374 0.000000 3 C 2.518327 1.401175 0.000000 4 C 3.584903 2.794942 2.606917 0.000000 5 C 2.753651 2.243420 2.794942 1.401175 0.000000 6 C 2.497034 2.753651 3.584903 2.518327 1.407374 7 H 1.091788 2.180524 3.462971 4.422539 3.356531 8 H 2.121394 1.083386 2.117510 2.959082 2.202346 9 H 2.931305 2.202346 2.959082 2.117510 1.083386 10 H 2.955900 3.386305 3.966139 2.802378 2.165284 11 H 2.905123 3.356531 4.422539 3.462971 2.180524 12 H 1.091985 2.165284 2.802378 3.966139 3.386305 13 H 3.439499 2.164519 1.091756 3.134573 3.480650 14 H 2.785960 2.146653 1.092284 3.207283 3.526150 15 H 4.058553 3.526150 3.207283 1.092284 2.146653 16 H 4.483286 3.480650 3.134573 1.091756 2.164519 6 7 8 9 10 6 C 0.000000 7 H 2.905123 0.000000 8 H 2.931305 2.482199 0.000000 9 H 2.121394 3.304256 1.638839 0.000000 10 H 1.091985 3.491881 3.810542 3.093282 0.000000 11 H 1.091788 2.902541 3.304256 2.482199 1.850151 12 H 2.955900 1.850151 3.093282 3.810542 3.021551 13 H 4.483286 4.257945 2.484358 3.405813 4.953468 14 H 4.058553 3.806997 3.077803 3.897378 4.180137 15 H 2.785960 4.961654 3.897378 3.077803 2.633176 16 H 3.439499 5.267140 3.405813 2.484358 3.811829 11 12 13 14 15 11 H 0.000000 12 H 3.491881 0.000000 13 H 5.267140 3.811829 0.000000 14 H 4.961654 2.633176 1.789183 0.000000 15 H 3.806997 4.180137 3.841042 3.488250 0.000000 16 H 4.257945 4.953468 3.311810 3.841042 1.789183 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 0.717312 1.050748 1.248517 2 6 0 -0.373997 0.171166 1.121710 3 6 0 -0.373997 -1.218172 1.303459 4 6 0 -0.373997 -1.218172 -1.303459 5 6 0 -0.373997 0.171166 -1.121710 6 6 0 0.717312 1.050748 -1.248517 7 1 0 0.562904 2.112374 1.451270 8 1 0 -1.314305 0.616325 0.819420 9 1 0 -1.314305 0.616325 -0.819420 10 1 0 1.700486 0.654490 -1.510776 11 1 0 0.562904 2.112374 -1.451270 12 1 0 1.700486 0.654490 1.510776 13 1 0 -1.275777 -1.722658 1.655905 14 1 0 0.510789 -1.682984 1.744125 15 1 0 0.510789 -1.682984 -1.744125 16 1 0 -1.275777 -1.722658 -1.655905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2848267 3.4389670 2.1833001 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 222.4818094600 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002587 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.466564976 A.U. after 15 cycles NFock= 15 Conv=0.92D-09 -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 -0.000953105 0.021117035 -0.002307584 2 6 -0.041026546 -0.021474876 -0.052571970 3 6 -0.013600279 -0.024902265 -0.001905189 4 6 0.012284608 -0.015095414 0.020734923 5 6 0.058677196 0.016299282 0.034633508 6 6 -0.006223155 0.019120403 -0.006917012 7 1 0.006318718 0.005484143 0.003799922 8 1 -0.016076893 -0.005214019 -0.009873186 9 1 0.011889815 0.005381560 0.014587783 10 1 -0.002879196 0.000634219 0.001384098 11 1 -0.005962950 0.000831061 -0.006942190 12 1 -0.001382434 0.001201288 0.002693235 13 1 0.009078877 0.005611302 0.013219950 14 1 0.009092977 -0.000215957 0.004481910 15 1 -0.004457926 -0.005349906 -0.007370332 16 1 -0.014779708 -0.003427857 -0.007647865 ------------------------------------------------------------------- Cartesian Forces: Max 0.058677196 RMS 0.017125420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034816209 RMS 0.012509087 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 --- -0.08214 0.00670 0.01800 0.01844 0.02045 Eigenvalues --- 0.03152 0.03183 0.04116 0.04900 0.05113 Eigenvalues --- 0.05430 0.05537 0.05986 0.06639 0.07382 Eigenvalues --- 0.07637 0.07911 0.07972 0.08293 0.08379 Eigenvalues --- 0.08483 0.10193 0.12211 0.15577 0.15965 Eigenvalues --- 0.15991 0.17719 0.31708 0.34431 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.37529 0.38465 0.39866 Eigenvalues --- 0.40865 0.487301000.000001000.000001000.00000 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 0.58061 -0.57780 -0.16970 0.16970 0.16949 D4 D35 D17 D36 D20 1 -0.16949 0.16580 -0.16580 0.16569 -0.16569 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05467 -0.05467 -0.00525 -0.08214 2 R2 -0.58061 0.58061 0.00000 0.00670 3 R3 0.00411 -0.00411 0.00000 0.01800 4 R4 0.00302 -0.00302 0.00000 0.01844 5 R5 -0.05437 0.05437 0.00293 0.02045 6 R6 0.00012 -0.00012 0.00000 0.03152 7 R7 0.57780 -0.57780 -0.01146 0.03183 8 R8 -0.00407 0.00407 0.00000 0.04116 9 R9 -0.00299 0.00299 0.01073 0.04900 10 R10 -0.05437 0.05437 0.00000 0.05113 11 R11 -0.00299 0.00299 0.00000 0.05430 12 R12 -0.00407 0.00407 0.00429 0.05537 13 R13 0.05467 -0.05467 0.00414 0.05986 14 R14 0.00012 -0.00012 0.00604 0.06639 15 R15 0.00302 -0.00302 0.00000 0.07382 16 R16 0.00411 -0.00411 -0.00360 0.07637 17 A1 0.11170 -0.11170 0.00047 0.07911 18 A2 -0.02248 0.02248 0.00000 0.07972 19 A3 -0.01394 0.01394 0.00263 0.08293 20 A4 0.04202 -0.04202 0.00000 0.08379 21 A5 -0.00088 0.00088 0.00902 0.08483 22 A6 -0.02188 0.02188 0.00000 0.10193 23 A7 -0.00041 0.00041 0.00000 0.12211 24 A8 -0.00920 0.00920 -0.02078 0.15577 25 A9 0.00962 -0.00962 0.00332 0.15965 26 A10 -0.11248 0.11248 0.00000 0.15991 27 A11 0.03821 -0.03821 0.00000 0.17719 28 A12 0.03115 -0.03115 0.01598 0.31708 29 A13 -0.04385 0.04385 -0.00416 0.34431 30 A14 -0.00030 0.00030 -0.00101 0.34434 31 A15 0.03423 -0.03423 0.00000 0.34437 32 A16 -0.11248 0.11248 0.00000 0.34437 33 A17 -0.00030 0.00030 -0.00046 0.34440 34 A18 -0.04385 0.04385 -0.00066 0.34441 35 A19 0.03115 -0.03115 0.00000 0.34441 36 A20 0.03821 -0.03821 0.00000 0.34441 37 A21 0.03423 -0.03423 0.00000 0.34597 38 A22 -0.00041 0.00041 0.00206 0.37529 39 A23 0.00962 -0.00962 0.00000 0.38465 40 A24 -0.00920 0.00920 -0.00039 0.39866 41 A25 0.11170 -0.11170 0.00000 0.40865 42 A26 -0.00088 0.00088 -0.04781 0.48730 43 A27 0.04202 -0.04202 0.000001000.00000 44 A28 -0.01394 0.01394 0.000001000.00000 45 A29 -0.02248 0.02248 0.000001000.00000 46 A30 -0.02188 0.02188 0.000001000.00000 47 D1 0.05455 -0.05455 0.000001000.00000 48 D2 0.05434 -0.05434 0.000001000.00000 49 D3 0.16970 -0.16970 0.000001000.00000 50 D4 0.16949 -0.16949 0.000001000.00000 51 D5 -0.00652 0.00652 0.000001000.00000 52 D6 -0.00674 0.00674 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01161 0.01161 0.000001000.00000 55 D9 -0.00405 0.00405 0.000001000.00000 56 D10 0.00405 -0.00405 0.000001000.00000 57 D11 -0.00756 0.00756 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01161 -0.01161 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00756 -0.00756 0.000001000.00000 62 D16 0.05338 -0.05338 0.000001000.00000 63 D17 0.16580 -0.16580 0.000001000.00000 64 D18 -0.00385 0.00385 0.000001000.00000 65 D19 0.05326 -0.05326 0.000001000.00000 66 D20 0.16569 -0.16569 0.000001000.00000 67 D21 -0.00396 0.00396 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01418 0.01418 0.000001000.00000 70 D24 -0.00288 0.00288 0.000001000.00000 71 D25 0.00288 -0.00288 0.000001000.00000 72 D26 -0.01130 0.01130 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01418 -0.01418 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01130 -0.01130 0.000001000.00000 77 D31 -0.05338 0.05338 0.000001000.00000 78 D32 -0.05326 0.05326 0.000001000.00000 79 D33 0.00385 -0.00385 0.000001000.00000 80 D34 0.00396 -0.00396 0.000001000.00000 81 D35 -0.16580 0.16580 0.000001000.00000 82 D36 -0.16569 0.16569 0.000001000.00000 83 D37 -0.05455 0.05455 0.000001000.00000 84 D38 0.00652 -0.00652 0.000001000.00000 85 D39 -0.16970 0.16970 0.000001000.00000 86 D40 -0.05434 0.05434 0.000001000.00000 87 D41 0.00674 -0.00674 0.000001000.00000 88 D42 -0.16949 0.16949 0.000001000.00000 RFO step: Lambda0=3.336575454D-04 Lambda=-1.48128211D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04504200 RMS(Int)= 0.00196309 Iteration 2 RMS(Cart)= 0.00202778 RMS(Int)= 0.00081302 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00081301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081301 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65955 -0.02842 0.00000 -0.02864 -0.02864 2.63091 R2 4.71871 0.03225 0.00000 0.08704 0.08702 4.80573 R3 2.06318 -0.00478 0.00000 -0.00744 -0.00744 2.05574 R4 2.06355 -0.00324 0.00000 -0.00429 -0.00429 2.05927 R5 2.64784 -0.02881 0.00000 -0.01807 -0.01807 2.62976 R6 2.04730 -0.00240 0.00000 0.01707 0.01707 2.06437 R7 4.92636 0.03482 0.00000 -0.01336 -0.01334 4.91302 R8 2.06312 -0.00277 0.00000 -0.00421 -0.00421 2.05891 R9 2.06412 -0.00103 0.00000 -0.00087 -0.00087 2.06324 R10 2.64784 -0.02881 0.00000 -0.01807 -0.01807 2.62976 R11 2.06412 -0.00103 0.00000 -0.00087 -0.00087 2.06324 R12 2.06312 -0.00277 0.00000 -0.00421 -0.00421 2.05891 R13 2.65955 -0.02842 0.00000 -0.02864 -0.02864 2.63091 R14 2.04730 -0.00240 0.00000 0.01707 0.01707 2.06437 R15 2.06355 -0.00324 0.00000 -0.00429 -0.00429 2.05927 R16 2.06318 -0.00478 0.00000 -0.00744 -0.00744 2.05574 A1 1.48057 0.01423 0.00000 0.02582 0.02786 1.50844 A2 2.11155 -0.00198 0.00000 -0.00003 -0.00001 2.11154 A3 2.08633 -0.00132 0.00000 0.00428 0.00413 2.09046 A4 1.75759 0.00328 0.00000 -0.03525 -0.03615 1.72144 A5 1.81333 -0.01752 0.00000 -0.01980 -0.02061 1.79273 A6 2.02149 0.00305 0.00000 0.00677 0.00626 2.02775 A7 2.22435 0.01054 0.00000 -0.03853 -0.03993 2.18442 A8 2.02790 -0.00550 0.00000 0.01715 0.01621 2.04411 A9 2.03043 -0.00537 0.00000 0.01882 0.01781 2.04824 A10 1.44072 0.01342 0.00000 0.04526 0.04724 1.48795 A11 2.09446 -0.00256 0.00000 0.00257 0.00289 2.09736 A12 2.06494 -0.00242 0.00000 0.00781 0.00822 2.07316 A13 1.89951 0.00022 0.00000 -0.05087 -0.05259 1.84692 A14 1.98606 -0.02150 0.00000 -0.05455 -0.05540 1.93066 A15 1.92006 0.00918 0.00000 0.02896 0.02661 1.94666 A16 1.44072 0.01342 0.00000 0.04526 0.04724 1.48795 A17 1.98606 -0.02150 0.00000 -0.05455 -0.05540 1.93066 A18 1.89951 0.00022 0.00000 -0.05087 -0.05259 1.84692 A19 2.06494 -0.00242 0.00000 0.00781 0.00822 2.07316 A20 2.09446 -0.00256 0.00000 0.00257 0.00289 2.09736 A21 1.92006 0.00918 0.00000 0.02896 0.02661 1.94666 A22 2.22435 0.01054 0.00000 -0.03853 -0.03993 2.18442 A23 2.03043 -0.00537 0.00000 0.01882 0.01781 2.04824 A24 2.02790 -0.00550 0.00000 0.01715 0.01621 2.04411 A25 1.48057 0.01423 0.00000 0.02582 0.02786 1.50844 A26 1.81333 -0.01752 0.00000 -0.01980 -0.02061 1.79273 A27 1.75759 0.00328 0.00000 -0.03525 -0.03615 1.72144 A28 2.08633 -0.00132 0.00000 0.00428 0.00413 2.09046 A29 2.11155 -0.00198 0.00000 -0.00003 -0.00001 2.11154 A30 2.02149 0.00305 0.00000 0.00677 0.00626 2.02775 D1 1.80630 -0.02590 0.00000 -0.08993 -0.08960 1.71670 D2 -1.29977 -0.01415 0.00000 0.00016 0.00003 -1.29974 D3 -2.74218 -0.01365 0.00000 -0.11572 -0.11517 -2.85735 D4 0.43494 -0.00190 0.00000 -0.02563 -0.02555 0.40939 D5 0.00763 -0.01369 0.00000 -0.08181 -0.08186 -0.07423 D6 -3.09844 -0.00193 0.00000 0.00829 0.00777 -3.09067 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08009 -0.00135 0.00000 -0.00974 -0.00967 -2.08976 D9 2.10475 0.00037 0.00000 0.00402 0.00380 2.10855 D10 -2.10475 -0.00037 0.00000 -0.00402 -0.00380 -2.10855 D11 2.09835 -0.00172 0.00000 -0.01376 -0.01347 2.08488 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08009 0.00135 0.00000 0.00974 0.00967 2.08976 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09835 0.00172 0.00000 0.01376 0.01347 -2.08488 D16 -1.78712 0.02615 0.00000 0.08188 0.08094 -1.70618 D17 2.62014 0.01845 0.00000 0.11502 0.11459 2.73473 D18 0.18614 0.00856 0.00000 0.04440 0.04413 0.23026 D19 1.31891 0.01438 0.00000 -0.00836 -0.00891 1.31000 D20 -0.55702 0.00667 0.00000 0.02478 0.02474 -0.53228 D21 -2.99102 -0.00321 0.00000 -0.04584 -0.04572 -3.03674 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05451 0.00131 0.00000 0.02341 0.02263 2.07714 D24 -2.08085 -0.00157 0.00000 -0.01501 -0.01425 -2.09511 D25 2.08085 0.00157 0.00000 0.01501 0.01425 2.09511 D26 -2.14782 0.00288 0.00000 0.03843 0.03689 -2.11094 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05451 -0.00131 0.00000 -0.02341 -0.02263 -2.07714 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14782 -0.00288 0.00000 -0.03843 -0.03689 2.11094 D31 1.78712 -0.02615 0.00000 -0.08188 -0.08094 1.70618 D32 -1.31891 -0.01438 0.00000 0.00836 0.00891 -1.31000 D33 -0.18614 -0.00856 0.00000 -0.04440 -0.04413 -0.23026 D34 2.99102 0.00321 0.00000 0.04584 0.04572 3.03674 D35 -2.62014 -0.01845 0.00000 -0.11502 -0.11459 -2.73473 D36 0.55702 -0.00667 0.00000 -0.02478 -0.02474 0.53228 D37 -1.80630 0.02590 0.00000 0.08993 0.08960 -1.71670 D38 -0.00763 0.01369 0.00000 0.08181 0.08186 0.07423 D39 2.74218 0.01365 0.00000 0.11572 0.11517 2.85735 D40 1.29977 0.01415 0.00000 -0.00016 -0.00003 1.29974 D41 3.09844 0.00193 0.00000 -0.00829 -0.00777 3.09067 D42 -0.43494 0.00190 0.00000 0.02563 0.02555 -0.40939 Item Value Threshold Converged? Maximum Force 0.034816 0.000450 NO RMS Force 0.012509 0.000300 NO Maximum Displacement 0.157356 0.001800 NO RMS Displacement 0.046032 0.001200 NO Predicted change in Energy=-2.276517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787226 -2.783261 0.112195 2 6 0 -1.261468 -1.479317 0.226629 3 6 0 -1.014569 -0.454232 -0.681568 4 6 0 0.867341 0.258756 0.964437 5 6 0 0.453735 -0.829488 1.726825 6 6 0 1.053585 -2.085844 1.722253 7 1 0 -1.220427 -3.590238 0.699175 8 1 0 -1.772176 -1.214894 1.155410 9 1 0 -0.478056 -0.724598 2.287307 10 1 0 1.958530 -2.251311 1.138148 11 1 0 0.856728 -2.803278 2.515950 12 1 0 -0.229530 -3.080288 -0.775630 13 1 0 -1.692234 0.396581 -0.744486 14 1 0 -0.596159 -0.706412 -1.657996 15 1 0 1.842365 0.217457 0.474849 16 1 0 0.619693 1.272487 1.277632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392218 0.000000 3 C 2.471056 1.391611 0.000000 4 C 3.566199 2.845538 2.599860 0.000000 5 C 2.822098 2.369554 2.845538 1.391611 0.000000 6 C 2.543081 2.822098 3.566199 2.471056 1.392218 7 H 1.087851 2.163555 3.432689 4.386786 3.388306 8 H 2.125606 1.092417 2.127689 3.029053 2.330178 9 H 3.010779 2.330178 3.029053 2.127689 1.092417 10 H 2.979047 3.434418 3.921757 2.742499 2.152331 11 H 2.912219 3.388306 4.386786 3.432689 2.163555 12 H 1.089717 2.152331 2.742499 3.921757 3.434418 13 H 3.415309 2.155834 1.089528 3.080720 3.495111 14 H 2.735577 2.142856 1.091822 3.154448 3.546045 15 H 4.006316 3.546045 3.154448 1.091822 2.142856 16 H 4.448230 3.495111 3.080720 1.089528 2.155834 6 7 8 9 10 6 C 0.000000 7 H 2.912219 0.000000 8 H 3.010779 2.480894 0.000000 9 H 2.125606 3.359340 1.787827 0.000000 10 H 1.089717 3.477238 3.872031 3.096509 0.000000 11 H 1.087851 2.869590 3.359340 2.480894 1.848506 12 H 2.979047 1.848506 3.096509 3.872031 3.022805 13 H 4.448230 4.266319 2.492558 3.452975 4.887097 14 H 4.006316 3.776561 3.091411 3.947113 4.090424 15 H 2.735577 4.891784 3.947113 3.091411 2.558959 16 H 3.415309 5.231324 3.452975 2.492558 3.772147 11 12 13 14 15 11 H 0.000000 12 H 3.477238 0.000000 13 H 5.231324 3.772147 0.000000 14 H 4.891784 2.558959 1.803462 0.000000 15 H 3.776561 4.090424 3.743294 3.368823 0.000000 16 H 4.266319 4.887097 3.193928 3.743294 1.803462 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 0.738861 1.007823 1.271541 2 6 0 -0.388955 0.196175 1.184777 3 6 0 -0.388955 -1.190663 1.299930 4 6 0 -0.388955 -1.190663 -1.299930 5 6 0 -0.388955 0.196175 -1.184777 6 6 0 0.738861 1.007823 -1.271541 7 1 0 0.646427 2.079375 1.434795 8 1 0 -1.326401 0.675725 0.893914 9 1 0 -1.326401 0.675725 -0.893914 10 1 0 1.705952 0.566592 -1.511403 11 1 0 0.646427 2.079375 -1.434795 12 1 0 1.705952 0.566592 1.511403 13 1 0 -1.296398 -1.715439 1.596964 14 1 0 0.504707 -1.686262 1.684411 15 1 0 0.504707 -1.686262 -1.684411 16 1 0 -1.296398 -1.715439 -1.596964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3647317 3.3268618 2.1744014 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 222.0981703014 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.000000 0.000000 0.013230 Ang= 1.52 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.491670178 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 -0.000663318 0.011475921 0.001943655 2 6 -0.026188224 -0.015199753 -0.032512527 3 6 -0.009139560 -0.009745916 -0.002475446 4 6 0.006576168 -0.003791792 0.011270253 5 6 0.037089153 0.008773767 0.022832777 6 6 -0.006305846 0.009338171 -0.002991560 7 1 0.004696325 0.002606796 0.003467827 8 1 -0.010087962 -0.004721671 -0.011200267 9 1 0.012623704 0.003882961 0.008664400 10 1 -0.001700546 0.000134505 0.000763052 11 1 -0.004438460 -0.000854045 -0.004521876 12 1 -0.000671294 0.000524452 0.001663283 13 1 0.007216796 0.004554620 0.010026976 14 1 0.006856883 -0.000095199 0.004613593 15 1 -0.004519411 -0.004405267 -0.005336637 16 1 -0.011344407 -0.002477551 -0.006207506 ------------------------------------------------------------------- Cartesian Forces: Max 0.037089153 RMS 0.010859003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020032025 RMS 0.008323445 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 --- -0.09835 0.00636 0.01589 0.01808 0.01889 Eigenvalues --- 0.02470 0.03274 0.04227 0.04879 0.05496 Eigenvalues --- 0.05566 0.05685 0.06024 0.07126 0.07333 Eigenvalues --- 0.07726 0.07914 0.08010 0.08169 0.08192 Eigenvalues --- 0.08308 0.10164 0.12243 0.14920 0.15870 Eigenvalues --- 0.15909 0.17526 0.31548 0.34428 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34448 0.34597 0.38360 0.38616 0.39809 Eigenvalues --- 0.40806 0.477331000.000001000.000001000.00000 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 D35 D17 D36 1 0.60874 -0.55488 -0.15803 0.15803 -0.14445 D20 D42 D4 R1 R13 1 0.14445 -0.13928 0.13928 0.12557 0.12557 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05402 0.12557 0.00089 -0.09835 2 R2 -0.57757 -0.55488 0.00000 0.00636 3 R3 0.00403 -0.00187 -0.02883 0.01589 4 R4 0.00297 -0.00115 0.00000 0.01808 5 R5 -0.05465 -0.12377 0.00000 0.01889 6 R6 0.00001 0.01702 0.01601 0.02470 7 R7 0.58011 0.60874 0.00000 0.03274 8 R8 -0.00413 -0.00258 0.00000 0.04227 9 R9 -0.00302 -0.00007 0.01771 0.04879 10 R10 -0.05465 -0.12377 0.00000 0.05496 11 R11 -0.00302 -0.00007 0.00000 0.05566 12 R12 -0.00413 -0.00258 0.00083 0.05685 13 R13 0.05402 0.12557 -0.00329 0.06024 14 R14 0.00001 0.01702 0.01032 0.07126 15 R15 0.00297 -0.00115 0.00000 0.07333 16 R16 0.00403 -0.00187 -0.00835 0.07726 17 A1 0.11241 0.11228 0.00000 0.07914 18 A2 -0.02038 -0.01302 0.00026 0.08010 19 A3 -0.01258 -0.02601 -0.00537 0.08169 20 A4 0.03916 0.00045 0.00000 0.08192 21 A5 -0.00133 0.01857 -0.00526 0.08308 22 A6 -0.01973 -0.00728 0.00000 0.10164 23 A7 -0.00003 -0.03606 0.00000 0.12243 24 A8 -0.00933 0.03014 -0.02705 0.14920 25 A9 0.00929 0.00428 0.00000 0.15870 26 A10 -0.11125 -0.11640 0.00034 0.15909 27 A11 0.03512 0.02832 0.00000 0.17526 28 A12 0.02732 0.04043 0.02074 0.31548 29 A13 -0.04103 -0.02708 -0.00375 0.34428 30 A14 -0.00148 0.01327 0.00000 0.34437 31 A15 0.03041 0.01140 0.00000 0.34437 32 A16 -0.11125 -0.11640 0.00096 0.34437 33 A17 -0.00148 0.01327 0.00032 0.34440 34 A18 -0.04103 -0.02708 0.00000 0.34441 35 A19 0.02732 0.04043 0.00000 0.34441 36 A20 0.03512 0.02832 -0.00247 0.34448 37 A21 0.03041 0.01140 0.00000 0.34597 38 A22 -0.00003 -0.03606 0.01254 0.38360 39 A23 0.00929 0.00428 0.00000 0.38616 40 A24 -0.00933 0.03014 0.00713 0.39809 41 A25 0.11241 0.11228 0.00000 0.40806 42 A26 -0.00133 0.01857 -0.05531 0.47733 43 A27 0.03916 0.00045 0.000001000.00000 44 A28 -0.01258 -0.02601 0.000001000.00000 45 A29 -0.02038 -0.01302 0.000001000.00000 46 A30 -0.01973 -0.00728 0.000001000.00000 47 D1 0.05627 0.05672 0.000001000.00000 48 D2 0.05638 0.07193 0.000001000.00000 49 D3 0.16870 0.12407 0.000001000.00000 50 D4 0.16882 0.13928 0.000001000.00000 51 D5 -0.00572 -0.02731 0.000001000.00000 52 D6 -0.00560 -0.01209 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01221 0.00048 0.000001000.00000 55 D9 -0.00424 0.00250 0.000001000.00000 56 D10 0.00424 -0.00250 0.000001000.00000 57 D11 -0.00798 -0.00202 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01221 -0.00048 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00798 0.00202 0.000001000.00000 62 D16 0.05864 0.06124 0.000001000.00000 63 D17 0.16810 0.15803 0.000001000.00000 64 D18 -0.00165 0.01660 0.000001000.00000 65 D19 0.05732 0.04766 0.000001000.00000 66 D20 0.16677 0.14445 0.000001000.00000 67 D21 -0.00297 0.00302 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01356 0.00023 0.000001000.00000 70 D24 -0.00272 0.00485 0.000001000.00000 71 D25 0.00272 -0.00485 0.000001000.00000 72 D26 -0.01084 -0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01356 -0.00023 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01084 0.00463 0.000001000.00000 77 D31 -0.05864 -0.06124 0.000001000.00000 78 D32 -0.05732 -0.04766 0.000001000.00000 79 D33 0.00165 -0.01660 0.000001000.00000 80 D34 0.00297 -0.00302 0.000001000.00000 81 D35 -0.16810 -0.15803 0.000001000.00000 82 D36 -0.16677 -0.14445 0.000001000.00000 83 D37 -0.05627 -0.05672 0.000001000.00000 84 D38 0.00572 0.02731 0.000001000.00000 85 D39 -0.16870 -0.12407 0.000001000.00000 86 D40 -0.05638 -0.07193 0.000001000.00000 87 D41 0.00560 0.01209 0.000001000.00000 88 D42 -0.16882 -0.13928 0.000001000.00000 RFO step: Lambda0=8.022121057D-06 Lambda=-3.72448355D-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)= 0.08382681 RMS(Int)= 0.00574865 Iteration 2 RMS(Cart)= 0.00625973 RMS(Int)= 0.00225046 Iteration 3 RMS(Cart)= 0.00004865 RMS(Int)= 0.00225016 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00225016 ClnCor: largest displacement from symmetrization is 4.77D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63091 -0.01437 0.00000 -0.01262 -0.01262 2.61829 R2 4.80573 0.02003 0.00000 0.00504 0.00531 4.81104 R3 2.05574 -0.00193 0.00000 -0.00376 -0.00376 2.05198 R4 2.05927 -0.00184 0.00000 -0.00487 -0.00487 2.05440 R5 2.62976 -0.01250 0.00000 -0.00482 -0.00482 2.62495 R6 2.06437 -0.00595 0.00000 -0.00251 -0.00251 2.06186 R7 4.91302 0.01862 0.00000 -0.07215 -0.07242 4.84061 R8 2.05891 -0.00151 0.00000 -0.00461 -0.00461 2.05430 R9 2.06324 -0.00148 0.00000 -0.00657 -0.00657 2.05667 R10 2.62976 -0.01250 0.00000 -0.00482 -0.00482 2.62495 R11 2.06324 -0.00148 0.00000 -0.00657 -0.00657 2.05667 R12 2.05891 -0.00151 0.00000 -0.00461 -0.00461 2.05430 R13 2.63091 -0.01437 0.00000 -0.01262 -0.01262 2.61829 R14 2.06437 -0.00595 0.00000 -0.00251 -0.00251 2.06186 R15 2.05927 -0.00184 0.00000 -0.00487 -0.00487 2.05440 R16 2.05574 -0.00193 0.00000 -0.00376 -0.00376 2.05198 A1 1.50844 0.01034 0.00000 0.06253 0.06705 1.57549 A2 2.11154 -0.00074 0.00000 0.00863 0.00886 2.12040 A3 2.09046 -0.00094 0.00000 -0.00328 -0.00274 2.08772 A4 1.72144 0.00232 0.00000 -0.03795 -0.04066 1.68078 A5 1.79273 -0.01318 0.00000 -0.05678 -0.05821 1.73452 A6 2.02775 0.00173 0.00000 0.00563 0.00396 2.03171 A7 2.18442 0.00773 0.00000 -0.04825 -0.04986 2.13456 A8 2.04411 -0.00419 0.00000 0.02055 0.01891 2.06302 A9 2.04824 -0.00437 0.00000 0.01666 0.01500 2.06324 A10 1.48795 0.01057 0.00000 0.07753 0.08189 1.56984 A11 2.09736 -0.00123 0.00000 0.01444 0.01520 2.11255 A12 2.07316 -0.00166 0.00000 0.00445 0.00571 2.07888 A13 1.84692 -0.00087 0.00000 -0.08256 -0.08649 1.76043 A14 1.93066 -0.01661 0.00000 -0.11523 -0.11731 1.81335 A15 1.94666 0.00644 0.00000 0.05128 0.04262 1.98928 A16 1.48795 0.01057 0.00000 0.07753 0.08189 1.56984 A17 1.93066 -0.01661 0.00000 -0.11523 -0.11731 1.81335 A18 1.84692 -0.00087 0.00000 -0.08256 -0.08649 1.76043 A19 2.07316 -0.00166 0.00000 0.00445 0.00571 2.07888 A20 2.09736 -0.00123 0.00000 0.01444 0.01520 2.11255 A21 1.94666 0.00644 0.00000 0.05128 0.04262 1.98928 A22 2.18442 0.00773 0.00000 -0.04825 -0.04986 2.13456 A23 2.04824 -0.00437 0.00000 0.01666 0.01500 2.06324 A24 2.04411 -0.00419 0.00000 0.02055 0.01891 2.06302 A25 1.50844 0.01034 0.00000 0.06253 0.06705 1.57549 A26 1.79273 -0.01318 0.00000 -0.05678 -0.05821 1.73452 A27 1.72144 0.00232 0.00000 -0.03795 -0.04066 1.68078 A28 2.09046 -0.00094 0.00000 -0.00328 -0.00274 2.08772 A29 2.11154 -0.00074 0.00000 0.00863 0.00886 2.12040 A30 2.02775 0.00173 0.00000 0.00563 0.00396 2.03171 D1 1.71670 -0.01922 0.00000 -0.14884 -0.14775 1.56896 D2 -1.29974 -0.01076 0.00000 -0.04320 -0.04305 -1.34279 D3 -2.85735 -0.01035 0.00000 -0.15556 -0.15410 -3.01146 D4 0.40939 -0.00190 0.00000 -0.04993 -0.04941 0.35998 D5 -0.07423 -0.00987 0.00000 -0.11890 -0.11893 -0.19316 D6 -3.09067 -0.00141 0.00000 -0.01327 -0.01423 -3.10491 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08976 -0.00060 0.00000 -0.00742 -0.00659 -2.09634 D9 2.10855 0.00074 0.00000 0.01678 0.01619 2.12474 D10 -2.10855 -0.00074 0.00000 -0.01678 -0.01619 -2.12474 D11 2.08488 -0.00133 0.00000 -0.02420 -0.02278 2.06210 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08976 0.00060 0.00000 0.00742 0.00659 2.09634 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08488 0.00133 0.00000 0.02420 0.02278 -2.06210 D16 -1.70618 0.01902 0.00000 0.14197 0.14033 -1.56585 D17 2.73473 0.01399 0.00000 0.19159 0.19059 2.92532 D18 0.23026 0.00565 0.00000 0.05344 0.05262 0.28289 D19 1.31000 0.01056 0.00000 0.03635 0.03588 1.34587 D20 -0.53228 0.00552 0.00000 0.08597 0.08613 -0.44615 D21 -3.03674 -0.00281 0.00000 -0.05218 -0.05183 -3.08858 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07714 0.00039 0.00000 0.02147 0.01833 2.09548 D24 -2.09511 -0.00162 0.00000 -0.03109 -0.02825 -2.12336 D25 2.09511 0.00162 0.00000 0.03109 0.02825 2.12336 D26 -2.11094 0.00201 0.00000 0.05255 0.04659 -2.06435 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07714 -0.00039 0.00000 -0.02147 -0.01833 -2.09548 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.11094 -0.00201 0.00000 -0.05255 -0.04659 2.06435 D31 1.70618 -0.01902 0.00000 -0.14197 -0.14033 1.56585 D32 -1.31000 -0.01056 0.00000 -0.03635 -0.03588 -1.34587 D33 -0.23026 -0.00565 0.00000 -0.05344 -0.05262 -0.28289 D34 3.03674 0.00281 0.00000 0.05218 0.05183 3.08858 D35 -2.73473 -0.01399 0.00000 -0.19159 -0.19059 -2.92532 D36 0.53228 -0.00552 0.00000 -0.08597 -0.08613 0.44615 D37 -1.71670 0.01922 0.00000 0.14884 0.14775 -1.56896 D38 0.07423 0.00987 0.00000 0.11890 0.11893 0.19316 D39 2.85735 0.01035 0.00000 0.15556 0.15410 3.01146 D40 1.29974 0.01076 0.00000 0.04320 0.04305 1.34279 D41 3.09067 0.00141 0.00000 0.01327 0.01423 3.10491 D42 -0.40939 0.00190 0.00000 0.04993 0.04941 -0.35998 Item Value Threshold Converged? Maximum Force 0.020032 0.000450 NO RMS Force 0.008323 0.000300 NO Maximum Displacement 0.307127 0.001800 NO RMS Displacement 0.085500 0.001200 NO Predicted change in Energy=-2.526308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792815 -2.766653 0.109170 2 6 0 -1.357708 -1.504627 0.198094 3 6 0 -1.002362 -0.470309 -0.658297 4 6 0 0.851810 0.232170 0.963447 5 6 0 0.494550 -0.802874 1.818163 6 6 0 1.050032 -2.068465 1.721008 7 1 0 -1.162710 -3.596803 0.703413 8 1 0 -1.934701 -1.259718 1.091166 9 1 0 -0.393588 -0.675846 2.439094 10 1 0 1.914603 -2.228100 1.081551 11 1 0 0.852683 -2.833243 2.466169 12 1 0 -0.184766 -3.023476 -0.754653 13 1 0 -1.588993 0.443605 -0.707121 14 1 0 -0.470164 -0.703933 -1.578447 15 1 0 1.762432 0.141917 0.374283 16 1 0 0.561830 1.258475 1.174088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385540 0.000000 3 C 2.430250 1.389061 0.000000 4 C 3.525268 2.912765 2.561539 0.000000 5 C 2.904203 2.558895 2.912765 1.389061 0.000000 6 C 2.545893 2.904203 3.525268 2.430250 1.385540 7 H 1.085862 2.161150 3.413932 4.334390 3.434417 8 H 2.130510 1.091091 2.133786 3.163334 2.576526 9 H 3.155852 2.576526 3.163334 2.133786 1.091091 10 H 2.926717 3.465823 3.824341 2.682612 2.142526 11 H 2.875333 3.434417 4.334390 3.413932 2.161150 12 H 1.087139 2.142526 2.682612 3.824341 3.465823 13 H 3.406757 2.160675 1.087088 2.965303 3.503131 14 H 2.684580 2.141248 1.088343 3.014155 3.532340 15 H 3.880638 3.532340 3.014155 1.088343 2.141248 16 H 4.378443 3.503131 2.965303 1.087088 2.160675 6 7 8 9 10 6 C 0.000000 7 H 2.875333 0.000000 8 H 3.155852 2.491643 0.000000 9 H 2.130510 3.483694 2.129048 0.000000 10 H 1.087139 3.389128 3.969256 3.095183 0.000000 11 H 1.085862 2.784267 3.483694 2.491643 1.846899 12 H 2.926717 1.846899 3.095183 3.969256 2.900279 13 H 4.378443 4.300724 2.500932 3.546947 4.755265 14 H 3.880638 3.749027 3.095254 4.018369 3.884043 15 H 2.684580 4.758446 4.018369 3.095254 2.477976 16 H 3.406757 5.173905 3.546947 2.500932 3.740958 11 12 13 14 15 11 H 0.000000 12 H 3.389128 0.000000 13 H 5.173905 3.740958 0.000000 14 H 4.758446 2.477976 1.824235 0.000000 15 H 3.749027 3.884043 3.534474 3.084332 0.000000 16 H 4.300724 4.755265 2.971363 3.534474 1.824235 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 0.763401 0.965639 1.272946 2 6 0 -0.407712 0.225252 1.279447 3 6 0 -0.407712 -1.163808 1.280769 4 6 0 -0.407712 -1.163808 -1.280769 5 6 0 -0.407712 0.225252 -1.279447 6 6 0 0.763401 0.965639 -1.272946 7 1 0 0.752804 2.044888 1.392134 8 1 0 -1.344945 0.740890 1.064524 9 1 0 -1.344945 0.740890 -1.064524 10 1 0 1.714058 0.468924 -1.450140 11 1 0 0.752804 2.044888 -1.392134 12 1 0 1.714058 0.468924 1.450140 13 1 0 -1.316435 -1.724160 1.485681 14 1 0 0.506660 -1.693040 1.542166 15 1 0 0.506660 -1.693040 -1.542166 16 1 0 -1.316435 -1.724160 -1.485681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4125554 3.2382479 2.1699155 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 221.5576441601 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.000000 0.000000 0.014449 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.517329125 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.000440484 0.004503342 0.007049762 2 6 -0.006338615 -0.008021837 -0.020482448 3 6 -0.004038973 0.000614487 0.003090488 4 6 -0.002883031 0.001052432 0.004101528 5 6 0.022261929 0.002813879 0.004532903 6 6 -0.008228324 0.001552810 0.000238159 7 1 0.002055891 0.001029764 0.001777285 8 1 -0.006058897 -0.002652302 -0.006140590 9 1 0.006971564 0.002284470 0.005256451 10 1 -0.000479964 -0.000651347 -0.000012342 11 1 -0.002136338 -0.000558521 -0.001889432 12 1 0.000292909 -0.000358534 0.000663648 13 1 0.003663591 0.002029901 0.005495886 14 1 0.003953635 0.000236871 0.002501340 15 1 -0.002576124 -0.002237019 -0.003209887 16 1 -0.006018768 -0.001638396 -0.002972751 ------------------------------------------------------------------- Cartesian Forces: Max 0.022261929 RMS 0.005703498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010908566 RMS 0.004426421 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 --- -0.09789 0.00598 0.01769 0.01799 0.01945 Eigenvalues --- 0.02710 0.03539 0.04444 0.05153 0.05673 Eigenvalues --- 0.05747 0.05939 0.06364 0.07321 0.07462 Eigenvalues --- 0.07759 0.07802 0.07885 0.08003 0.08316 Eigenvalues --- 0.08408 0.09773 0.12810 0.14808 0.15531 Eigenvalues --- 0.15600 0.17548 0.31238 0.34428 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34597 0.38315 0.38782 0.39827 Eigenvalues --- 0.40750 0.469881000.000001000.000001000.00000 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 D35 D17 D36 1 0.61313 -0.55174 -0.15247 0.15247 -0.14488 D20 D42 D4 D39 D3 1 0.14488 -0.14199 0.14199 -0.13153 0.13153 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05364 0.12521 -0.00230 -0.09789 2 R2 -0.57610 -0.55174 0.00000 0.00598 3 R3 0.00396 -0.00184 0.00000 0.01769 4 R4 0.00290 -0.00110 -0.01833 0.01799 5 R5 -0.05474 -0.12369 0.00000 0.01945 6 R6 -0.00001 0.01702 0.01453 0.02710 7 R7 0.57949 0.61313 0.00000 0.03539 8 R8 -0.00420 -0.00248 0.00000 0.04444 9 R9 -0.00309 0.00007 -0.01230 0.05153 10 R10 -0.05474 -0.12369 0.00039 0.05673 11 R11 -0.00309 0.00007 0.00000 0.05747 12 R12 -0.00420 -0.00248 0.00000 0.05939 13 R13 0.05364 0.12521 0.00074 0.06364 14 R14 -0.00001 0.01702 0.00262 0.07321 15 R15 0.00290 -0.00110 0.00000 0.07462 16 R16 0.00396 -0.00184 0.00402 0.07759 17 A1 0.11184 0.10844 0.00000 0.07802 18 A2 -0.02001 -0.01301 0.00000 0.07885 19 A3 -0.00993 -0.02322 -0.00037 0.08003 20 A4 0.03640 -0.00034 0.00115 0.08316 21 A5 -0.00014 0.02284 -0.00043 0.08408 22 A6 -0.01721 -0.00552 0.00000 0.09773 23 A7 -0.00054 -0.03437 0.00000 0.12810 24 A8 -0.00945 0.02750 -0.01005 0.14808 25 A9 0.00959 0.00461 0.00000 0.15531 26 A10 -0.10848 -0.11354 -0.00002 0.15600 27 A11 0.03014 0.02223 0.00000 0.17548 28 A12 0.01915 0.03238 0.01487 0.31238 29 A13 -0.03928 -0.02468 -0.00082 0.34428 30 A14 -0.00430 0.01529 0.00000 0.34437 31 A15 0.02423 0.00580 0.00000 0.34437 32 A16 -0.10848 -0.11354 0.00008 0.34437 33 A17 -0.00430 0.01529 0.00035 0.34440 34 A18 -0.03928 -0.02468 0.00000 0.34441 35 A19 0.01915 0.03238 0.00000 0.34441 36 A20 0.03014 0.02223 -0.00070 0.34447 37 A21 0.02423 0.00580 0.00000 0.34597 38 A22 -0.00054 -0.03437 0.00942 0.38315 39 A23 0.00959 0.00461 0.00000 0.38782 40 A24 -0.00945 0.02750 0.00642 0.39827 41 A25 0.11184 0.10844 0.00000 0.40750 42 A26 -0.00014 0.02284 -0.02328 0.46988 43 A27 0.03640 -0.00034 0.000001000.00000 44 A28 -0.00993 -0.02322 0.000001000.00000 45 A29 -0.02001 -0.01301 0.000001000.00000 46 A30 -0.01721 -0.00552 0.000001000.00000 47 D1 0.05764 0.06597 0.000001000.00000 48 D2 0.05842 0.07643 0.000001000.00000 49 D3 0.16790 0.13153 0.000001000.00000 50 D4 0.16868 0.14199 0.000001000.00000 51 D5 -0.00592 -0.02066 0.000001000.00000 52 D6 -0.00515 -0.01020 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01153 0.00033 0.000001000.00000 55 D9 -0.00265 0.00125 0.000001000.00000 56 D10 0.00265 -0.00125 0.000001000.00000 57 D11 -0.00888 -0.00092 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01153 -0.00033 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00888 0.00092 0.000001000.00000 62 D16 0.06373 0.05644 0.000001000.00000 63 D17 0.17273 0.15247 0.000001000.00000 64 D18 -0.00100 0.01350 0.000001000.00000 65 D19 0.06057 0.04885 0.000001000.00000 66 D20 0.16956 0.14488 0.000001000.00000 67 D21 -0.00416 0.00591 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01165 0.00345 0.000001000.00000 70 D24 -0.00188 0.00564 0.000001000.00000 71 D25 0.00188 -0.00564 0.000001000.00000 72 D26 -0.00977 -0.00219 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01165 -0.00345 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00977 0.00219 0.000001000.00000 77 D31 -0.06373 -0.05644 0.000001000.00000 78 D32 -0.06057 -0.04885 0.000001000.00000 79 D33 0.00100 -0.01350 0.000001000.00000 80 D34 0.00416 -0.00591 0.000001000.00000 81 D35 -0.17273 -0.15247 0.000001000.00000 82 D36 -0.16956 -0.14488 0.000001000.00000 83 D37 -0.05764 -0.06597 0.000001000.00000 84 D38 0.00592 0.02066 0.000001000.00000 85 D39 -0.16790 -0.13153 0.000001000.00000 86 D40 -0.05842 -0.07643 0.000001000.00000 87 D41 0.00515 0.01020 0.000001000.00000 88 D42 -0.16868 -0.14199 0.000001000.00000 RFO step: Lambda0=5.380257815D-05 Lambda=-1.88380769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.07620434 RMS(Int)= 0.00340811 Iteration 2 RMS(Cart)= 0.00437693 RMS(Int)= 0.00132964 Iteration 3 RMS(Cart)= 0.00001491 RMS(Int)= 0.00132961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132961 ClnCor: largest displacement from symmetrization is 2.38D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61829 -0.00452 0.00000 0.00440 0.00441 2.62270 R2 4.81104 0.00628 0.00000 -0.12098 -0.12088 4.69016 R3 2.05198 -0.00051 0.00000 -0.00118 -0.00118 2.05081 R4 2.05440 -0.00028 0.00000 -0.00104 -0.00104 2.05336 R5 2.62495 -0.00378 0.00000 -0.00331 -0.00332 2.62163 R6 2.06186 -0.00242 0.00000 -0.00004 -0.00004 2.06182 R7 4.84061 0.00327 0.00000 -0.12998 -0.13008 4.71053 R8 2.05430 -0.00052 0.00000 -0.00261 -0.00261 2.05169 R9 2.05667 -0.00023 0.00000 -0.00263 -0.00263 2.05404 R10 2.62495 -0.00378 0.00000 -0.00331 -0.00332 2.62163 R11 2.05667 -0.00023 0.00000 -0.00263 -0.00263 2.05404 R12 2.05430 -0.00052 0.00000 -0.00261 -0.00261 2.05169 R13 2.61829 -0.00452 0.00000 0.00440 0.00441 2.62270 R14 2.06186 -0.00242 0.00000 -0.00004 -0.00004 2.06182 R15 2.05440 -0.00028 0.00000 -0.00104 -0.00104 2.05336 R16 2.05198 -0.00051 0.00000 -0.00118 -0.00118 2.05081 A1 1.57549 0.00562 0.00000 0.06592 0.06589 1.64138 A2 2.12040 -0.00043 0.00000 0.00399 0.00390 2.12430 A3 2.08772 -0.00002 0.00000 -0.00119 -0.00005 2.08767 A4 1.68078 0.00180 0.00000 -0.01610 -0.01646 1.66432 A5 1.73452 -0.00782 0.00000 -0.05891 -0.05912 1.67539 A6 2.03171 0.00049 0.00000 -0.00061 -0.00168 2.03003 A7 2.13456 0.00813 0.00000 -0.00341 -0.00402 2.13054 A8 2.06302 -0.00442 0.00000 -0.00263 -0.00321 2.05981 A9 2.06324 -0.00441 0.00000 -0.00637 -0.00694 2.05630 A10 1.56984 0.00617 0.00000 0.06747 0.06767 1.63751 A11 2.11255 -0.00065 0.00000 0.00778 0.00830 2.12085 A12 2.07888 -0.00029 0.00000 0.00721 0.00849 2.08736 A13 1.76043 -0.00051 0.00000 -0.06016 -0.06094 1.69949 A14 1.81335 -0.00989 0.00000 -0.10485 -0.10547 1.70788 A15 1.98928 0.00271 0.00000 0.02938 0.02323 2.01251 A16 1.56984 0.00617 0.00000 0.06747 0.06767 1.63751 A17 1.81335 -0.00989 0.00000 -0.10485 -0.10547 1.70788 A18 1.76043 -0.00051 0.00000 -0.06016 -0.06094 1.69949 A19 2.07888 -0.00029 0.00000 0.00721 0.00849 2.08736 A20 2.11255 -0.00065 0.00000 0.00778 0.00830 2.12085 A21 1.98928 0.00271 0.00000 0.02938 0.02323 2.01251 A22 2.13456 0.00813 0.00000 -0.00341 -0.00402 2.13054 A23 2.06324 -0.00441 0.00000 -0.00637 -0.00694 2.05630 A24 2.06302 -0.00442 0.00000 -0.00263 -0.00321 2.05981 A25 1.57549 0.00562 0.00000 0.06592 0.06589 1.64138 A26 1.73452 -0.00782 0.00000 -0.05891 -0.05912 1.67539 A27 1.68078 0.00180 0.00000 -0.01610 -0.01646 1.66432 A28 2.08772 -0.00002 0.00000 -0.00119 -0.00005 2.08767 A29 2.12040 -0.00043 0.00000 0.00399 0.00390 2.12430 A30 2.03171 0.00049 0.00000 -0.00061 -0.00168 2.03003 D1 1.56896 -0.01091 0.00000 -0.12148 -0.12164 1.44732 D2 -1.34279 -0.00669 0.00000 -0.05788 -0.05797 -1.40076 D3 -3.01146 -0.00535 0.00000 -0.09929 -0.09926 -3.11071 D4 0.35998 -0.00113 0.00000 -0.03570 -0.03559 0.32439 D5 -0.19316 -0.00513 0.00000 -0.09147 -0.09159 -0.28475 D6 -3.10491 -0.00090 0.00000 -0.02787 -0.02793 -3.13283 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09634 -0.00027 0.00000 -0.00560 -0.00446 -2.10081 D9 2.12474 0.00044 0.00000 0.01159 0.01166 2.13640 D10 -2.12474 -0.00044 0.00000 -0.01159 -0.01166 -2.13640 D11 2.06210 -0.00072 0.00000 -0.01718 -0.01612 2.04598 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09634 0.00027 0.00000 0.00560 0.00446 2.10081 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06210 0.00072 0.00000 0.01718 0.01612 -2.04598 D16 -1.56585 0.01058 0.00000 0.12063 0.12065 -1.44520 D17 2.92532 0.00746 0.00000 0.14866 0.14883 3.07415 D18 0.28289 0.00268 0.00000 0.03967 0.03944 0.32233 D19 1.34587 0.00635 0.00000 0.05750 0.05757 1.40345 D20 -0.44615 0.00323 0.00000 0.08553 0.08576 -0.36039 D21 -3.08858 -0.00155 0.00000 -0.02346 -0.02364 -3.11222 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09548 0.00006 0.00000 0.01185 0.00923 2.10471 D24 -2.12336 -0.00066 0.00000 -0.01610 -0.01421 -2.13757 D25 2.12336 0.00066 0.00000 0.01610 0.01421 2.13757 D26 -2.06435 0.00072 0.00000 0.02795 0.02344 -2.04091 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09548 -0.00006 0.00000 -0.01185 -0.00923 -2.10471 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06435 -0.00072 0.00000 -0.02795 -0.02344 2.04091 D31 1.56585 -0.01058 0.00000 -0.12063 -0.12065 1.44520 D32 -1.34587 -0.00635 0.00000 -0.05750 -0.05757 -1.40345 D33 -0.28289 -0.00268 0.00000 -0.03967 -0.03944 -0.32233 D34 3.08858 0.00155 0.00000 0.02346 0.02364 3.11222 D35 -2.92532 -0.00746 0.00000 -0.14866 -0.14883 -3.07415 D36 0.44615 -0.00323 0.00000 -0.08553 -0.08576 0.36039 D37 -1.56896 0.01091 0.00000 0.12148 0.12164 -1.44732 D38 0.19316 0.00513 0.00000 0.09147 0.09159 0.28475 D39 3.01146 0.00535 0.00000 0.09929 0.09926 3.11071 D40 1.34279 0.00669 0.00000 0.05788 0.05797 1.40076 D41 3.10491 0.00090 0.00000 0.02787 0.02793 3.13283 D42 -0.35998 0.00113 0.00000 0.03570 0.03559 -0.32439 Item Value Threshold Converged? Maximum Force 0.010909 0.000450 NO RMS Force 0.004426 0.000300 NO Maximum Displacement 0.221083 0.001800 NO RMS Displacement 0.076327 0.001200 NO Predicted change in Energy=-1.162408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771904 -2.758409 0.132210 2 6 0 -1.400941 -1.521612 0.161077 3 6 0 -0.981188 -0.463041 -0.631291 4 6 0 0.823157 0.220561 0.946872 5 6 0 0.537292 -0.787285 1.856346 6 6 0 1.024639 -2.077764 1.703550 7 1 0 -1.122531 -3.590940 0.733624 8 1 0 -2.051692 -1.297197 1.007593 9 1 0 -0.296503 -0.632219 2.542763 10 1 0 1.849062 -2.263013 1.020403 11 1 0 0.820741 -2.854704 2.433299 12 1 0 -0.111719 -3.005882 -0.694586 13 1 0 -1.517103 0.481043 -0.647593 14 1 0 -0.354759 -0.656778 -1.498192 15 1 0 1.664622 0.108293 0.268051 16 1 0 0.488960 1.241068 1.107002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387871 0.000000 3 C 2.428055 1.387305 0.000000 4 C 3.475940 2.932449 2.492704 0.000000 5 C 2.927792 2.677671 2.932449 1.387305 0.000000 6 C 2.481925 2.927792 3.475940 2.428055 1.387871 7 H 1.085240 2.165049 3.415659 4.284707 3.446157 8 H 2.130562 1.091068 2.127848 3.251467 2.771864 9 H 3.249224 2.771864 3.251467 2.127848 1.091068 10 H 2.811364 3.442476 3.738758 2.688127 2.144134 11 H 2.800142 3.446157 4.284707 3.415659 2.165049 12 H 1.086591 2.144134 2.688127 3.738758 3.442476 13 H 3.414303 2.162885 1.085709 2.843763 3.478348 14 H 2.692411 2.143737 1.086952 2.852289 3.473573 15 H 3.764716 3.473573 2.852289 1.086952 2.143737 16 H 4.305324 3.478348 2.843763 1.085709 2.162885 6 7 8 9 10 6 C 0.000000 7 H 2.800142 0.000000 8 H 3.249224 2.489911 0.000000 9 H 2.130562 3.565016 2.424796 0.000000 10 H 1.086591 3.267414 4.018563 3.095241 0.000000 11 H 1.085240 2.684631 3.565016 2.489911 1.844943 12 H 2.811364 1.844943 3.095241 4.018563 2.708819 13 H 4.305324 4.317927 2.487481 3.592713 4.652217 14 H 3.764716 3.765605 3.093328 4.041450 3.712161 15 H 2.692411 4.655030 4.041450 3.093328 2.494623 16 H 3.414303 5.107310 3.592713 2.487481 3.759782 11 12 13 14 15 11 H 0.000000 12 H 3.267414 0.000000 13 H 5.107310 3.759782 0.000000 14 H 4.655030 2.494623 1.835538 0.000000 15 H 3.765605 3.712161 3.331775 2.789776 0.000000 16 H 4.317927 4.652217 2.771377 3.331775 1.835538 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 0.759815 0.968211 1.240963 2 6 0 -0.406992 0.223114 1.338835 3 6 0 -0.406992 -1.161104 1.246352 4 6 0 -0.406992 -1.161104 -1.246352 5 6 0 -0.406992 0.223114 -1.338835 6 6 0 0.759815 0.968211 -1.240963 7 1 0 0.756902 2.048703 1.342315 8 1 0 -1.358495 0.741848 1.212398 9 1 0 -1.358495 0.741848 -1.212398 10 1 0 1.722071 0.476406 -1.354410 11 1 0 0.756902 2.048703 -1.342315 12 1 0 1.722071 0.476406 1.354410 13 1 0 -1.315363 -1.739215 1.385689 14 1 0 0.519904 -1.709069 1.394888 15 1 0 0.519904 -1.709069 -1.394888 16 1 0 -1.315363 -1.739215 -1.385689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4043772 3.2755976 2.1863793 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 221.8934025662 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001108 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.529736383 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.001275178 0.004421427 0.007723079 2 6 0.000215382 -0.005132716 -0.012243885 3 6 0.000113859 0.002360894 0.005374272 4 6 -0.005868611 0.000094351 0.000141729 5 6 0.013249702 -0.000194481 -0.000843468 6 6 -0.008895150 0.000568256 -0.001172358 7 1 -0.000133423 0.000447198 0.000148462 8 1 -0.004339756 -0.002149407 -0.004371183 9 1 0.005067760 0.001414762 0.003857063 10 1 -0.000049447 -0.000670873 -0.000017804 11 1 -0.000307227 0.000381350 -0.000003555 12 1 0.000285037 -0.000544149 0.000274751 13 1 0.000713766 0.000284829 0.002077847 14 1 0.001793609 0.000282998 0.000949879 15 1 -0.001068925 -0.000801513 -0.001553824 16 1 -0.002051754 -0.000762928 -0.000341004 ------------------------------------------------------------------- Cartesian Forces: Max 0.013249702 RMS 0.003785693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006911126 RMS 0.002737148 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 --- -0.09756 0.00581 0.01403 0.01697 0.01968 Eigenvalues --- 0.02628 0.03698 0.04670 0.05275 0.05578 Eigenvalues --- 0.05771 0.06036 0.06502 0.07182 0.07503 Eigenvalues --- 0.07788 0.07899 0.07928 0.07941 0.08592 Eigenvalues --- 0.08637 0.09279 0.13533 0.14686 0.15289 Eigenvalues --- 0.15347 0.17944 0.30919 0.34428 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34597 0.38214 0.38806 0.39805 Eigenvalues --- 0.40764 0.465841000.000001000.000001000.00000 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 D35 D17 D42 1 0.62288 -0.54789 -0.14491 0.14491 -0.14324 D4 D36 D20 D39 D3 1 0.14324 -0.14149 0.14149 -0.13634 0.13634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05396 0.12470 -0.00227 -0.09756 2 R2 -0.57853 -0.54789 0.00000 0.00581 3 R3 0.00405 -0.00183 -0.01542 0.01403 4 R4 0.00297 -0.00108 0.00000 0.01697 5 R5 -0.05427 -0.12354 0.00000 0.01968 6 R6 0.00000 0.01706 0.00653 0.02628 7 R7 0.57883 0.62288 0.00000 0.03698 8 R8 -0.00413 -0.00240 0.00000 0.04670 9 R9 -0.00304 0.00017 -0.00529 0.05275 10 R10 -0.05427 -0.12354 0.00155 0.05578 11 R11 -0.00304 0.00017 0.00000 0.05771 12 R12 -0.00413 -0.00240 0.00000 0.06036 13 R13 0.05396 0.12470 0.00070 0.06502 14 R14 0.00000 0.01706 -0.00038 0.07182 15 R15 0.00297 -0.00108 0.00000 0.07503 16 R16 0.00405 -0.00183 0.00000 0.07788 17 A1 0.10986 0.10508 -0.00084 0.07899 18 A2 -0.02234 -0.01484 0.00000 0.07928 19 A3 -0.00812 -0.02137 -0.00003 0.07941 20 A4 0.03784 0.00081 0.00071 0.08592 21 A5 0.00081 0.02483 -0.00154 0.08637 22 A6 -0.01582 -0.00447 0.00000 0.09279 23 A7 -0.00017 -0.03240 0.00000 0.13533 24 A8 -0.00916 0.02595 -0.00576 0.14686 25 A9 0.00915 0.00440 0.00000 0.15289 26 A10 -0.10851 -0.11218 -0.00035 0.15347 27 A11 0.02667 0.01772 0.00000 0.17944 28 A12 0.01198 0.02585 0.00943 0.30919 29 A13 -0.03902 -0.02380 0.00010 0.34428 30 A14 -0.00243 0.01968 0.00000 0.34437 31 A15 0.01867 0.00154 0.00000 0.34437 32 A16 -0.10851 -0.11218 -0.00014 0.34437 33 A17 -0.00243 0.01968 0.00037 0.34440 34 A18 -0.03902 -0.02380 0.00000 0.34441 35 A19 0.01198 0.02585 0.00000 0.34441 36 A20 0.02667 0.01772 -0.00037 0.34447 37 A21 0.01867 0.00154 0.00000 0.34597 38 A22 -0.00017 -0.03240 0.00618 0.38214 39 A23 0.00915 0.00440 0.00000 0.38806 40 A24 -0.00916 0.02595 0.00274 0.39805 41 A25 0.10986 0.10508 0.00000 0.40764 42 A26 0.00081 0.02483 -0.01307 0.46584 43 A27 0.03784 0.00081 0.000001000.00000 44 A28 -0.00812 -0.02137 0.000001000.00000 45 A29 -0.02234 -0.01484 0.000001000.00000 46 A30 -0.01582 -0.00447 0.000001000.00000 47 D1 0.05876 0.07099 0.000001000.00000 48 D2 0.05799 0.07789 0.000001000.00000 49 D3 0.16986 0.13634 0.000001000.00000 50 D4 0.16909 0.14324 0.000001000.00000 51 D5 -0.00537 -0.01608 0.000001000.00000 52 D6 -0.00615 -0.00918 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00979 0.00100 0.000001000.00000 55 D9 -0.00010 0.00145 0.000001000.00000 56 D10 0.00010 -0.00145 0.000001000.00000 57 D11 -0.00969 -0.00045 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00979 -0.00100 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00969 0.00045 0.000001000.00000 62 D16 0.06117 0.04842 0.000001000.00000 63 D17 0.17172 0.14491 0.000001000.00000 64 D18 -0.00378 0.00955 0.000001000.00000 65 D19 0.05901 0.04499 0.000001000.00000 66 D20 0.16957 0.14149 0.000001000.00000 67 D21 -0.00594 0.00613 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00981 0.00715 0.000001000.00000 70 D24 0.00033 0.00773 0.000001000.00000 71 D25 -0.00033 -0.00773 0.000001000.00000 72 D26 -0.01014 -0.00058 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00982 -0.00715 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01014 0.00058 0.000001000.00000 77 D31 -0.06117 -0.04842 0.000001000.00000 78 D32 -0.05901 -0.04499 0.000001000.00000 79 D33 0.00378 -0.00955 0.000001000.00000 80 D34 0.00594 -0.00613 0.000001000.00000 81 D35 -0.17172 -0.14491 0.000001000.00000 82 D36 -0.16957 -0.14149 0.000001000.00000 83 D37 -0.05876 -0.07099 0.000001000.00000 84 D38 0.00537 0.01608 0.000001000.00000 85 D39 -0.16986 -0.13634 0.000001000.00000 86 D40 -0.05799 -0.07789 0.000001000.00000 87 D41 0.00615 0.00918 0.000001000.00000 88 D42 -0.16909 -0.14324 0.000001000.00000 RFO step: Lambda0=5.289392629D-05 Lambda=-1.17998804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.06825022 RMS(Int)= 0.00243174 Iteration 2 RMS(Cart)= 0.00340069 RMS(Int)= 0.00063565 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00063564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063564 ClnCor: largest displacement from symmetrization is 2.31D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62270 -0.00333 0.00000 0.00124 0.00124 2.62394 R2 4.69016 0.00071 0.00000 -0.17496 -0.17500 4.51516 R3 2.05081 -0.00022 0.00000 -0.00093 -0.00093 2.04988 R4 2.05336 0.00009 0.00000 0.00021 0.00021 2.05357 R5 2.62163 -0.00181 0.00000 -0.00477 -0.00476 2.61686 R6 2.06182 -0.00125 0.00000 0.00137 0.00137 2.06319 R7 4.71053 -0.00061 0.00000 -0.15210 -0.15207 4.55846 R8 2.05169 -0.00014 0.00000 -0.00151 -0.00151 2.05018 R9 2.05404 0.00023 0.00000 -0.00029 -0.00029 2.05376 R10 2.62163 -0.00181 0.00000 -0.00477 -0.00476 2.61686 R11 2.05404 0.00023 0.00000 -0.00029 -0.00029 2.05376 R12 2.05169 -0.00014 0.00000 -0.00151 -0.00151 2.05018 R13 2.62270 -0.00333 0.00000 0.00124 0.00124 2.62394 R14 2.06182 -0.00125 0.00000 0.00137 0.00137 2.06319 R15 2.05336 0.00009 0.00000 0.00021 0.00021 2.05357 R16 2.05081 -0.00022 0.00000 -0.00093 -0.00093 2.04988 A1 1.64138 0.00319 0.00000 0.05944 0.05846 1.69984 A2 2.12430 -0.00073 0.00000 -0.00419 -0.00503 2.11927 A3 2.08767 0.00035 0.00000 0.00150 0.00242 2.09009 A4 1.66432 0.00245 0.00000 0.00923 0.00966 1.67398 A5 1.67539 -0.00507 0.00000 -0.05296 -0.05284 1.62256 A6 2.03003 0.00014 0.00000 -0.00299 -0.00319 2.02684 A7 2.13054 0.00549 0.00000 0.00564 0.00522 2.13575 A8 2.05981 -0.00317 0.00000 -0.00767 -0.00767 2.05215 A9 2.05630 -0.00265 0.00000 -0.00570 -0.00576 2.05054 A10 1.63751 0.00340 0.00000 0.05523 0.05434 1.69185 A11 2.12085 -0.00074 0.00000 -0.00098 -0.00092 2.11993 A12 2.08736 0.00020 0.00000 0.00722 0.00833 2.09569 A13 1.69949 0.00132 0.00000 -0.02174 -0.02150 1.67799 A14 1.70788 -0.00599 0.00000 -0.08484 -0.08471 1.62317 A15 2.01251 0.00092 0.00000 0.01146 0.00923 2.02174 A16 1.63751 0.00340 0.00000 0.05523 0.05434 1.69185 A17 1.70788 -0.00599 0.00000 -0.08484 -0.08471 1.62317 A18 1.69949 0.00132 0.00000 -0.02174 -0.02150 1.67799 A19 2.08736 0.00020 0.00000 0.00722 0.00833 2.09569 A20 2.12085 -0.00074 0.00000 -0.00098 -0.00092 2.11993 A21 2.01251 0.00092 0.00000 0.01146 0.00923 2.02174 A22 2.13054 0.00549 0.00000 0.00564 0.00522 2.13575 A23 2.05630 -0.00265 0.00000 -0.00570 -0.00576 2.05054 A24 2.05981 -0.00317 0.00000 -0.00767 -0.00767 2.05215 A25 1.64138 0.00319 0.00000 0.05944 0.05846 1.69984 A26 1.67539 -0.00507 0.00000 -0.05296 -0.05284 1.62256 A27 1.66432 0.00245 0.00000 0.00923 0.00966 1.67398 A28 2.08767 0.00035 0.00000 0.00150 0.00242 2.09009 A29 2.12430 -0.00073 0.00000 -0.00419 -0.00503 2.11927 A30 2.03003 0.00014 0.00000 -0.00299 -0.00319 2.02684 D1 1.44732 -0.00691 0.00000 -0.10459 -0.10493 1.34239 D2 -1.40076 -0.00507 0.00000 -0.07322 -0.07333 -1.47410 D3 -3.11071 -0.00209 0.00000 -0.05651 -0.05690 3.11557 D4 0.32439 -0.00025 0.00000 -0.02514 -0.02530 0.29909 D5 -0.28475 -0.00296 0.00000 -0.07821 -0.07833 -0.36308 D6 -3.13283 -0.00112 0.00000 -0.04684 -0.04673 3.10362 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10081 -0.00015 0.00000 -0.00362 -0.00264 -2.10345 D9 2.13640 0.00011 0.00000 0.00634 0.00721 2.14362 D10 -2.13640 -0.00011 0.00000 -0.00634 -0.00721 -2.14362 D11 2.04598 -0.00026 0.00000 -0.00996 -0.00985 2.03612 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10081 0.00015 0.00000 0.00362 0.00264 2.10345 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04598 0.00026 0.00000 0.00996 0.00985 -2.03612 D16 -1.44520 0.00678 0.00000 0.10686 0.10709 -1.33811 D17 3.07415 0.00319 0.00000 0.09763 0.09796 -3.11107 D18 0.32233 0.00186 0.00000 0.04211 0.04212 0.36444 D19 1.40345 0.00486 0.00000 0.07522 0.07521 1.47866 D20 -0.36039 0.00126 0.00000 0.06600 0.06609 -0.29431 D21 -3.11222 -0.00006 0.00000 0.01048 0.01024 -3.10197 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10471 -0.00007 0.00000 0.00491 0.00347 2.10817 D24 -2.13757 -0.00012 0.00000 -0.00631 -0.00595 -2.14352 D25 2.13757 0.00012 0.00000 0.00631 0.00595 2.14352 D26 -2.04091 0.00005 0.00000 0.01122 0.00942 -2.03149 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10471 0.00007 0.00000 -0.00491 -0.00347 -2.10817 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04091 -0.00005 0.00000 -0.01122 -0.00942 2.03149 D31 1.44520 -0.00678 0.00000 -0.10686 -0.10709 1.33811 D32 -1.40345 -0.00486 0.00000 -0.07522 -0.07521 -1.47866 D33 -0.32233 -0.00186 0.00000 -0.04211 -0.04212 -0.36444 D34 3.11222 0.00006 0.00000 -0.01048 -0.01024 3.10197 D35 -3.07415 -0.00319 0.00000 -0.09763 -0.09796 3.11107 D36 0.36039 -0.00126 0.00000 -0.06600 -0.06609 0.29431 D37 -1.44732 0.00691 0.00000 0.10459 0.10493 -1.34239 D38 0.28475 0.00296 0.00000 0.07821 0.07833 0.36308 D39 3.11071 0.00209 0.00000 0.05651 0.05690 -3.11557 D40 1.40076 0.00507 0.00000 0.07322 0.07333 1.47410 D41 3.13283 0.00112 0.00000 0.04684 0.04673 -3.10362 D42 -0.32439 0.00025 0.00000 0.02514 0.02530 -0.29909 Item Value Threshold Converged? Maximum Force 0.006911 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.192710 0.001800 NO RMS Displacement 0.068256 0.001200 NO Predicted change in Energy=-6.700357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740829 -2.746485 0.164651 2 6 0 -1.415217 -1.533283 0.127954 3 6 0 -0.954887 -0.450982 -0.603036 4 6 0 0.791211 0.210552 0.924182 5 6 0 0.572970 -0.780030 1.866913 6 6 0 0.988683 -2.091236 1.677361 7 1 0 -1.102643 -3.576856 0.761520 8 1 0 -2.142738 -1.335285 0.917590 9 1 0 -0.194525 -0.597177 2.621587 10 1 0 1.775854 -2.309134 0.960562 11 1 0 0.788628 -2.860322 2.415712 12 1 0 -0.035051 -2.995221 -0.623340 13 1 0 -1.478719 0.499078 -0.598995 14 1 0 -0.258239 -0.604255 -1.422991 15 1 0 1.570218 0.088481 0.176262 16 1 0 0.435417 1.224276 1.075197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.429918 1.384783 0.000000 4 C 3.415860 2.922886 2.412235 0.000000 5 C 2.913882 2.746681 2.922886 1.384783 0.000000 6 C 2.389321 2.913882 3.415860 2.429918 1.388527 7 H 1.084748 2.162245 3.413933 4.237641 3.442645 8 H 2.126912 1.091795 2.122566 3.316280 2.929947 9 H 3.309760 2.929947 3.316280 2.122566 1.091795 10 H 2.675527 3.387937 3.654383 2.705488 2.146291 11 H 2.723871 3.442645 4.237641 3.413933 2.162245 12 H 1.086702 2.146291 2.705488 3.654383 3.387937 13 H 3.414867 2.159393 1.084910 2.748799 3.453440 14 H 2.709732 2.146420 1.086801 2.697124 3.397834 15 H 3.657609 3.397834 2.697124 1.086801 2.146420 16 H 4.240235 3.453440 2.748799 1.084910 2.159393 6 7 8 9 10 6 C 0.000000 7 H 2.723871 0.000000 8 H 3.309760 2.476045 0.000000 9 H 2.126912 3.628087 2.691457 0.000000 10 H 1.086702 3.151584 4.038019 3.093897 0.000000 11 H 1.084748 2.612791 3.628087 2.476045 1.842794 12 H 2.675527 1.842794 3.093897 4.038019 2.501767 13 H 4.240235 4.313430 2.471000 3.636355 4.572802 14 H 3.657609 3.784371 3.092582 4.045086 3.567278 15 H 2.709732 4.573993 4.045086 3.092582 2.531003 16 H 3.414867 5.051226 3.636355 2.471000 3.780860 11 12 13 14 15 11 H 0.000000 12 H 3.151584 0.000000 13 H 5.051226 3.780860 0.000000 14 H 4.573993 2.531003 1.840077 0.000000 15 H 3.784371 3.567278 3.172637 2.526014 0.000000 16 H 4.313430 4.572802 2.644380 3.172637 1.840077 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 0.195430 1.215613 1.194660 2 6 0 -0.450153 -0.000653 1.373340 3 6 0 0.195430 -1.214278 1.206117 4 6 0 0.195430 -1.214278 -1.206117 5 6 0 -0.450153 -0.000653 -1.373340 6 6 0 0.195430 1.215613 -1.194660 7 1 0 -0.331304 2.157285 1.306395 8 1 0 -1.541597 -0.002447 1.345729 9 1 0 -1.541597 -0.002447 -1.345729 10 1 0 1.279593 1.264079 -1.250883 11 1 0 -0.331304 2.157285 -1.306395 12 1 0 1.279593 1.264079 1.250883 13 1 0 -0.330401 -2.156116 1.322190 14 1 0 1.279465 -1.266895 1.263007 15 1 0 1.279465 -1.266895 -1.263007 16 1 0 -0.330401 -2.156116 -1.322190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106526 3.3706029 2.2216934 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 223.0410482981 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968735 0.000000 0.000000 -0.248098 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.536667395 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.003860015 0.002963180 0.007192028 2 6 -0.000386562 -0.002697049 -0.006943937 3 6 0.002465407 0.002882756 0.005247704 4 6 -0.006072478 -0.000351941 -0.002219923 5 6 0.007453828 0.000273393 -0.000086371 6 6 -0.007953324 -0.001512469 -0.003140462 7 1 -0.001246354 -0.000420952 -0.000982224 8 1 -0.002627737 -0.001605673 -0.003574461 9 1 0.004039605 0.000920343 0.002257104 10 1 0.000333991 -0.000309456 0.000590832 11 1 0.001127117 0.000478271 0.001093722 12 1 -0.000434677 -0.000600677 -0.000081480 13 1 -0.001072289 -0.000345226 -0.000438371 14 1 -0.000046896 0.000017206 0.000027604 15 1 -0.000029885 0.000023651 0.000042483 16 1 0.000590238 0.000284645 0.001015751 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953324 RMS 0.002886392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532742 RMS 0.001755281 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 --- -0.09761 0.00575 0.01182 0.01612 0.01972 Eigenvalues --- 0.02557 0.03792 0.04882 0.05310 0.05580 Eigenvalues --- 0.05790 0.06060 0.06416 0.06949 0.07181 Eigenvalues --- 0.08028 0.08031 0.08067 0.08084 0.08770 Eigenvalues --- 0.08883 0.08890 0.14254 0.14670 0.15178 Eigenvalues --- 0.15217 0.18387 0.30712 0.34429 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34597 0.38128 0.38767 0.39750 Eigenvalues --- 0.40777 0.464941000.000001000.000001000.00000 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 D35 D17 D42 1 0.62352 -0.55291 -0.14346 0.14346 -0.14223 D4 D36 D20 D39 D3 1 0.14223 -0.14054 0.14054 -0.13554 0.13554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.12456 -0.00031 -0.09761 2 R2 -0.57968 -0.55291 0.00000 0.00575 3 R3 0.00417 -0.00179 -0.01098 0.01182 4 R4 0.00307 -0.00110 0.00000 0.01612 5 R5 -0.05359 -0.12314 0.00000 0.01972 6 R6 0.00000 0.01708 0.00276 0.02557 7 R7 0.58068 0.62352 0.00000 0.03792 8 R8 -0.00402 -0.00236 0.00000 0.04882 9 R9 -0.00295 0.00014 -0.00109 0.05310 10 R10 -0.05359 -0.12314 0.00077 0.05580 11 R11 -0.00295 0.00014 0.00000 0.05790 12 R12 -0.00402 -0.00236 0.00000 0.06060 13 R13 0.05415 0.12456 0.00049 0.06416 14 R14 0.00000 0.01708 -0.00142 0.06949 15 R15 0.00307 -0.00110 0.00000 0.07181 16 R16 0.00417 -0.00179 0.00000 0.08028 17 A1 0.10762 0.10606 0.00017 0.08031 18 A2 -0.02701 -0.01841 0.00000 0.08067 19 A3 -0.00752 -0.02067 -0.00022 0.08084 20 A4 0.04044 0.00261 -0.00122 0.08770 21 A5 0.00207 0.02314 0.00000 0.08883 22 A6 -0.01540 -0.00474 -0.00056 0.08890 23 A7 0.00026 -0.03073 0.00000 0.14254 24 A8 -0.00843 0.02496 -0.00532 0.14670 25 A9 0.00858 0.00354 0.00000 0.15178 26 A10 -0.11037 -0.10830 -0.00006 0.15217 27 A11 0.02658 0.01625 0.00000 0.18387 28 A12 0.00687 0.02217 0.00594 0.30712 29 A13 -0.03892 -0.02534 0.00018 0.34429 30 A14 0.00156 0.01930 0.00000 0.34437 31 A15 0.01522 -0.00031 0.00000 0.34437 32 A16 -0.11037 -0.10830 0.00008 0.34437 33 A17 0.00156 0.01930 -0.00028 0.34440 34 A18 -0.03892 -0.02534 0.00000 0.34441 35 A19 0.00687 0.02217 0.00000 0.34441 36 A20 0.02658 0.01625 0.00013 0.34447 37 A21 0.01522 -0.00031 0.00000 0.34597 38 A22 0.00026 -0.03073 0.00519 0.38128 39 A23 0.00858 0.00354 0.00000 0.38767 40 A24 -0.00843 0.02496 0.00276 0.39750 41 A25 0.10762 0.10606 0.00000 0.40777 42 A26 0.00207 0.02314 -0.00621 0.46494 43 A27 0.04044 0.00261 0.000001000.00000 44 A28 -0.00752 -0.02067 0.000001000.00000 45 A29 -0.02701 -0.01841 0.000001000.00000 46 A30 -0.01540 -0.00474 0.000001000.00000 47 D1 0.06093 0.06818 0.000001000.00000 48 D2 0.05798 0.07487 0.000001000.00000 49 D3 0.17249 0.13554 0.000001000.00000 50 D4 0.16953 0.14223 0.000001000.00000 51 D5 -0.00389 -0.01765 0.000001000.00000 52 D6 -0.00685 -0.01096 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00742 0.00235 0.000001000.00000 55 D9 0.00341 0.00357 0.000001000.00000 56 D10 -0.00341 -0.00357 0.000001000.00000 57 D11 -0.01083 -0.00122 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00742 -0.00235 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01083 0.00122 0.000001000.00000 62 D16 0.05581 0.04679 0.000001000.00000 63 D17 0.16752 0.14346 0.000001000.00000 64 D18 -0.00724 0.00884 0.000001000.00000 65 D19 0.05578 0.04387 0.000001000.00000 66 D20 0.16748 0.14054 0.000001000.00000 67 D21 -0.00727 0.00592 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00749 0.01140 0.000001000.00000 70 D24 0.00379 0.01108 0.000001000.00000 71 D25 -0.00379 -0.01108 0.000001000.00000 72 D26 -0.01128 0.00033 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00749 -0.01140 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01128 -0.00033 0.000001000.00000 77 D31 -0.05581 -0.04679 0.000001000.00000 78 D32 -0.05578 -0.04387 0.000001000.00000 79 D33 0.00724 -0.00884 0.000001000.00000 80 D34 0.00727 -0.00592 0.000001000.00000 81 D35 -0.16752 -0.14346 0.000001000.00000 82 D36 -0.16748 -0.14054 0.000001000.00000 83 D37 -0.06093 -0.06818 0.000001000.00000 84 D38 0.00389 0.01765 0.000001000.00000 85 D39 -0.17249 -0.13554 0.000001000.00000 86 D40 -0.05798 -0.07487 0.000001000.00000 87 D41 0.00685 0.01096 0.000001000.00000 88 D42 -0.16953 -0.14223 0.000001000.00000 RFO step: Lambda0=1.000034513D-06 Lambda=-7.13936298D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.06173865 RMS(Int)= 0.00220305 Iteration 2 RMS(Cart)= 0.00306167 RMS(Int)= 0.00054946 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00054945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054945 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.00058 0.00000 0.00347 0.00347 2.62740 R2 4.51516 -0.00081 0.00000 -0.18519 -0.18523 4.32993 R3 2.04988 0.00020 0.00000 0.00060 0.00060 2.05048 R4 2.05357 -0.00009 0.00000 -0.00040 -0.00040 2.05317 R5 2.61686 -0.00010 0.00000 0.00165 0.00166 2.61852 R6 2.06319 -0.00113 0.00000 0.00068 0.00068 2.06387 R7 4.55846 0.00010 0.00000 -0.16842 -0.16838 4.39008 R8 2.05018 0.00021 0.00000 0.00009 0.00009 2.05028 R9 2.05376 -0.00005 0.00000 -0.00090 -0.00090 2.05286 R10 2.61686 -0.00010 0.00000 0.00165 0.00166 2.61852 R11 2.05376 -0.00005 0.00000 -0.00090 -0.00090 2.05286 R12 2.05018 0.00021 0.00000 0.00009 0.00009 2.05028 R13 2.62394 -0.00058 0.00000 0.00347 0.00347 2.62740 R14 2.06319 -0.00113 0.00000 0.00068 0.00068 2.06387 R15 2.05357 -0.00009 0.00000 -0.00040 -0.00040 2.05317 R16 2.04988 0.00020 0.00000 0.00060 0.00060 2.05048 A1 1.69984 0.00205 0.00000 0.05604 0.05499 1.75483 A2 2.11927 -0.00074 0.00000 -0.00755 -0.00927 2.10999 A3 2.09009 0.00018 0.00000 -0.00044 0.00000 2.09009 A4 1.67398 0.00263 0.00000 0.02985 0.03025 1.70423 A5 1.62256 -0.00299 0.00000 -0.04122 -0.04089 1.58166 A6 2.02684 -0.00003 0.00000 -0.00752 -0.00743 2.01942 A7 2.13575 0.00284 0.00000 0.00126 0.00081 2.13657 A8 2.05215 -0.00165 0.00000 -0.00539 -0.00528 2.04686 A9 2.05054 -0.00133 0.00000 -0.00204 -0.00199 2.04855 A10 1.69185 0.00185 0.00000 0.05300 0.05194 1.74379 A11 2.11993 -0.00066 0.00000 -0.00354 -0.00437 2.11557 A12 2.09569 0.00003 0.00000 0.00155 0.00253 2.09822 A13 1.67799 0.00247 0.00000 0.01407 0.01432 1.69231 A14 1.62317 -0.00323 0.00000 -0.06464 -0.06425 1.55892 A15 2.02174 0.00024 0.00000 0.00007 -0.00001 2.02172 A16 1.69185 0.00185 0.00000 0.05300 0.05194 1.74379 A17 1.62317 -0.00323 0.00000 -0.06464 -0.06425 1.55892 A18 1.67799 0.00247 0.00000 0.01407 0.01432 1.69231 A19 2.09569 0.00003 0.00000 0.00155 0.00253 2.09822 A20 2.11993 -0.00066 0.00000 -0.00354 -0.00437 2.11557 A21 2.02174 0.00024 0.00000 0.00007 -0.00001 2.02172 A22 2.13575 0.00284 0.00000 0.00126 0.00081 2.13657 A23 2.05054 -0.00133 0.00000 -0.00204 -0.00199 2.04855 A24 2.05215 -0.00165 0.00000 -0.00539 -0.00528 2.04686 A25 1.69984 0.00205 0.00000 0.05604 0.05499 1.75483 A26 1.62256 -0.00299 0.00000 -0.04122 -0.04089 1.58166 A27 1.67398 0.00263 0.00000 0.02985 0.03025 1.70423 A28 2.09009 0.00018 0.00000 -0.00044 0.00000 2.09009 A29 2.11927 -0.00074 0.00000 -0.00755 -0.00927 2.10999 A30 2.02684 -0.00003 0.00000 -0.00752 -0.00743 2.01942 D1 1.34239 -0.00445 0.00000 -0.10300 -0.10324 1.23915 D2 -1.47410 -0.00367 0.00000 -0.08082 -0.08086 -1.55495 D3 3.11557 -0.00015 0.00000 -0.03269 -0.03320 3.08238 D4 0.29909 0.00063 0.00000 -0.01051 -0.01081 0.28827 D5 -0.36308 -0.00221 0.00000 -0.08797 -0.08798 -0.45106 D6 3.10362 -0.00143 0.00000 -0.06579 -0.06560 3.03802 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10345 0.00007 0.00000 0.00026 0.00113 -2.10232 D9 2.14362 0.00024 0.00000 0.01043 0.01186 2.15548 D10 -2.14362 -0.00024 0.00000 -0.01043 -0.01186 -2.15548 D11 2.03612 -0.00017 0.00000 -0.01017 -0.01073 2.02539 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10345 -0.00007 0.00000 -0.00026 -0.00113 2.10232 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03612 0.00017 0.00000 0.01017 0.01073 -2.02539 D16 -1.33811 0.00453 0.00000 0.10452 0.10469 -1.23342 D17 -3.11107 0.00053 0.00000 0.05411 0.05444 -3.05664 D18 0.36444 0.00187 0.00000 0.06085 0.06087 0.42532 D19 1.47866 0.00370 0.00000 0.08177 0.08171 1.56037 D20 -0.29431 -0.00030 0.00000 0.03136 0.03145 -0.26285 D21 -3.10197 0.00103 0.00000 0.03810 0.03789 -3.06408 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10817 -0.00028 0.00000 -0.00252 -0.00347 2.10470 D24 -2.14352 -0.00023 0.00000 -0.01032 -0.01122 -2.15474 D25 2.14352 0.00023 0.00000 0.01032 0.01122 2.15474 D26 -2.03149 -0.00005 0.00000 0.00780 0.00775 -2.02375 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10817 0.00028 0.00000 0.00252 0.00347 -2.10470 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03149 0.00005 0.00000 -0.00780 -0.00775 2.02375 D31 1.33811 -0.00453 0.00000 -0.10452 -0.10469 1.23342 D32 -1.47866 -0.00370 0.00000 -0.08177 -0.08171 -1.56037 D33 -0.36444 -0.00187 0.00000 -0.06085 -0.06087 -0.42532 D34 3.10197 -0.00103 0.00000 -0.03810 -0.03789 3.06408 D35 3.11107 -0.00053 0.00000 -0.05411 -0.05444 3.05664 D36 0.29431 0.00030 0.00000 -0.03136 -0.03145 0.26285 D37 -1.34239 0.00445 0.00000 0.10300 0.10324 -1.23915 D38 0.36308 0.00221 0.00000 0.08797 0.08798 0.45106 D39 -3.11557 0.00015 0.00000 0.03269 0.03320 -3.08238 D40 1.47410 0.00367 0.00000 0.08082 0.08086 1.55495 D41 -3.10362 0.00143 0.00000 0.06579 0.06560 -3.03802 D42 -0.29909 -0.00063 0.00000 0.01051 0.01081 -0.28827 Item Value Threshold Converged? Maximum Force 0.004533 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.205792 0.001800 NO RMS Displacement 0.061596 0.001200 NO Predicted change in Energy=-4.109555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709279 -2.732965 0.200134 2 6 0 -1.421884 -1.543502 0.097775 3 6 0 -0.926459 -0.436032 -0.571644 4 6 0 0.755141 0.201066 0.899161 5 6 0 0.605007 -0.775586 1.870587 6 6 0 0.949281 -2.104597 1.650786 7 1 0 -1.096786 -3.566757 0.776329 8 1 0 -2.223226 -1.376312 0.820755 9 1 0 -0.085625 -0.566452 2.690400 10 1 0 1.705913 -2.350288 0.910785 11 1 0 0.770764 -2.859210 2.409774 12 1 0 0.030262 -2.985132 -0.554816 13 1 0 -1.463628 0.506614 -0.573527 14 1 0 -0.180314 -0.557295 -1.351818 15 1 0 1.482605 0.072725 0.102648 16 1 0 0.408360 1.215843 1.063800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390362 0.000000 3 C 2.432840 1.385662 0.000000 4 C 3.352865 2.902615 2.323131 0.000000 5 C 2.889480 2.800151 2.902615 1.385662 0.000000 6 C 2.291301 2.889480 3.352865 2.432840 1.390362 7 H 1.085067 2.158631 3.412841 4.200144 3.447337 8 H 2.125491 1.092155 2.122383 3.371192 3.076023 9 H 3.359189 3.076023 3.371192 2.122383 1.092155 10 H 2.546492 3.330917 3.576500 2.722776 2.147767 11 H 2.662513 3.447337 4.200144 3.412841 2.158631 12 H 1.086489 2.147767 2.722776 3.576500 3.330917 13 H 3.415036 2.157630 1.084959 2.680505 3.449201 14 H 2.724317 2.148353 1.086328 2.552859 3.323894 15 H 3.561707 3.323894 2.552859 1.086328 2.148353 16 H 4.193820 3.449201 2.680505 1.084959 2.157630 6 7 8 9 10 6 C 0.000000 7 H 2.662513 0.000000 8 H 3.359189 2.463512 0.000000 9 H 2.125491 3.699722 2.953097 0.000000 10 H 1.086489 3.058266 4.049058 3.091716 0.000000 11 H 1.085067 2.580021 3.699722 2.463512 1.838606 12 H 2.546492 1.838606 3.091716 4.049058 2.314912 13 H 4.193820 4.306860 2.463011 3.701835 4.517861 14 H 3.561707 3.798130 3.092629 4.043337 3.448485 15 H 2.724317 4.511423 4.043337 3.092629 2.563971 16 H 3.415036 5.022088 3.701835 2.463011 3.797941 11 12 13 14 15 11 H 0.000000 12 H 3.058266 0.000000 13 H 5.022088 3.797941 0.000000 14 H 4.511423 2.563971 1.839710 0.000000 15 H 3.798130 3.448485 3.053811 2.297323 0.000000 16 H 4.306860 4.517861 2.586153 3.053811 1.839710 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 0.188228 1.216835 1.145650 2 6 0 -0.433187 -0.000628 1.400075 3 6 0 0.188228 -1.215953 1.161565 4 6 0 0.188228 -1.215953 -1.161565 5 6 0 -0.433187 -0.000628 -1.400075 6 6 0 0.188228 1.216835 -1.145650 7 1 0 -0.340673 2.153209 1.290010 8 1 0 -1.522661 -0.000161 1.476549 9 1 0 -1.522661 -0.000161 -1.476549 10 1 0 1.272726 1.281517 -1.157456 11 1 0 -0.340673 2.153209 -1.290010 12 1 0 1.272726 1.281517 1.157456 13 1 0 -0.341456 -2.153650 1.293076 14 1 0 1.272443 -1.282439 1.148662 15 1 0 1.272443 -1.282439 -1.148662 16 1 0 -0.341456 -2.153650 -1.293076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4249783 3.4787633 2.2587074 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 224.3151748273 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000064 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.540702898 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.004605124 0.001613859 0.006115957 2 6 -0.001125107 -0.000352540 -0.004321629 3 6 0.002079059 0.001652413 0.004694587 4 6 -0.005058531 -0.001051763 -0.001548277 5 6 0.004154906 0.001647867 0.000296513 6 6 -0.006467041 -0.002580985 -0.003568268 7 1 -0.001491904 -0.000827937 -0.001594686 8 1 -0.001014027 -0.000850961 -0.002554243 9 1 0.002727553 0.000566589 0.000718314 10 1 0.001090536 0.000210706 0.001267557 11 1 0.001861821 0.000442669 0.001338636 12 1 -0.001297703 -0.000694111 -0.000821306 13 1 -0.001758299 -0.000655229 -0.001784715 14 1 -0.001602171 -0.000493582 -0.001137797 15 1 0.001315594 0.000611854 0.001414215 16 1 0.001980190 0.000761151 0.001485140 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467041 RMS 0.002395811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565595 RMS 0.001165813 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 --- -0.09794 0.00573 0.01179 0.01516 0.01975 Eigenvalues --- 0.02530 0.03871 0.05014 0.05183 0.05785 Eigenvalues --- 0.05977 0.06118 0.06327 0.06663 0.06824 Eigenvalues --- 0.08065 0.08130 0.08214 0.08231 0.08683 Eigenvalues --- 0.08931 0.09288 0.14759 0.15025 0.15095 Eigenvalues --- 0.15115 0.18823 0.30499 0.34429 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34597 0.38050 0.38722 0.39691 Eigenvalues --- 0.40794 0.464131000.000001000.000001000.00000 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 D35 D17 D36 1 0.61007 -0.57155 -0.14615 0.14615 -0.14186 D20 D42 D4 D39 D3 1 0.14186 -0.13933 0.13933 -0.13104 0.13104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05395 0.12458 0.00209 -0.09794 2 R2 -0.57952 -0.57155 0.00000 0.00573 3 R3 0.00422 -0.00173 -0.00602 0.01179 4 R4 0.00311 -0.00115 0.00000 0.01516 5 R5 -0.05307 -0.12260 0.00000 0.01975 6 R6 0.00000 0.01714 0.00116 0.02530 7 R7 0.58399 0.61007 0.00000 0.03871 8 R8 -0.00397 -0.00234 0.00000 0.05014 9 R9 -0.00291 0.00004 -0.00001 0.05183 10 R10 -0.05307 -0.12260 0.00250 0.05785 11 R11 -0.00291 0.00004 0.00000 0.05977 12 R12 -0.00397 -0.00234 0.00000 0.06118 13 R13 0.05395 0.12458 0.00163 0.06327 14 R14 0.00000 0.01714 -0.00109 0.06663 15 R15 0.00311 -0.00115 0.00000 0.06824 16 R16 0.00422 -0.00173 0.00000 0.08065 17 A1 0.10633 0.11073 0.00094 0.08130 18 A2 -0.03372 -0.02438 -0.00043 0.08214 19 A3 -0.00849 -0.02147 0.00000 0.08231 20 A4 0.04221 0.00627 0.00000 0.08683 21 A5 0.00271 0.01929 0.00004 0.08931 22 A6 -0.01616 -0.00687 0.00018 0.09288 23 A7 0.00040 -0.02920 0.00430 0.14759 24 A8 -0.00749 0.02388 0.00000 0.15025 25 A9 0.00788 0.00247 0.00000 0.15095 26 A10 -0.11169 -0.10114 0.00041 0.15115 27 A11 0.03079 0.01766 0.00000 0.18823 28 A12 0.00455 0.02107 0.00354 0.30499 29 A13 -0.03964 -0.02605 0.00009 0.34429 30 A14 0.00423 0.01445 0.00000 0.34437 31 A15 0.01416 -0.00040 0.00000 0.34437 32 A16 -0.11169 -0.10114 0.00016 0.34437 33 A17 0.00423 0.01445 -0.00049 0.34440 34 A18 -0.03964 -0.02605 0.00000 0.34441 35 A19 0.00455 0.02107 0.00000 0.34441 36 A20 0.03079 0.01766 0.00039 0.34447 37 A21 0.01416 -0.00040 0.00000 0.34597 38 A22 0.00040 -0.02920 -0.00349 0.38050 39 A23 0.00788 0.00247 0.00000 0.38722 40 A24 -0.00749 0.02388 0.00341 0.39691 41 A25 0.10633 0.11073 0.00000 0.40794 42 A26 0.00271 0.01929 -0.00333 0.46413 43 A27 0.04221 0.00627 0.000001000.00000 44 A28 -0.00849 -0.02147 0.000001000.00000 45 A29 -0.03372 -0.02438 0.000001000.00000 46 A30 -0.01616 -0.00687 0.000001000.00000 47 D1 0.06182 0.05764 0.000001000.00000 48 D2 0.05777 0.06592 0.000001000.00000 49 D3 0.17274 0.13104 0.000001000.00000 50 D4 0.16869 0.13933 0.000001000.00000 51 D5 -0.00279 -0.02585 0.000001000.00000 52 D6 -0.00684 -0.01757 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00488 0.00419 0.000001000.00000 55 D9 0.00778 0.00767 0.000001000.00000 56 D10 -0.00778 -0.00767 0.000001000.00000 57 D11 -0.01265 -0.00348 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00488 -0.00419 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01265 0.00348 0.000001000.00000 62 D16 0.05137 0.05256 0.000001000.00000 63 D17 0.16415 0.14615 0.000001000.00000 64 D18 -0.00964 0.01368 0.000001000.00000 65 D19 0.05254 0.04826 0.000001000.00000 66 D20 0.16533 0.14186 0.000001000.00000 67 D21 -0.00847 0.00939 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00453 0.01525 0.000001000.00000 70 D24 0.00847 0.01552 0.000001000.00000 71 D25 -0.00847 -0.01552 0.000001000.00000 72 D26 -0.01300 -0.00027 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00453 -0.01525 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01300 0.00027 0.000001000.00000 77 D31 -0.05137 -0.05256 0.000001000.00000 78 D32 -0.05254 -0.04826 0.000001000.00000 79 D33 0.00964 -0.01368 0.000001000.00000 80 D34 0.00847 -0.00939 0.000001000.00000 81 D35 -0.16415 -0.14615 0.000001000.00000 82 D36 -0.16533 -0.14186 0.000001000.00000 83 D37 -0.06182 -0.05764 0.000001000.00000 84 D38 0.00279 0.02585 0.000001000.00000 85 D39 -0.17274 -0.13104 0.000001000.00000 86 D40 -0.05777 -0.06592 0.000001000.00000 87 D41 0.00684 0.01757 0.000001000.00000 88 D42 -0.16869 -0.13933 0.000001000.00000 RFO step: Lambda0=4.442041758D-05 Lambda=-2.93121266D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04247972 RMS(Int)= 0.00161417 Iteration 2 RMS(Cart)= 0.00193494 RMS(Int)= 0.00064599 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00064599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064599 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62740 0.00106 0.00000 0.00278 0.00278 2.63018 R2 4.32993 -0.00034 0.00000 -0.13793 -0.13794 4.19199 R3 2.05048 0.00032 0.00000 0.00172 0.00172 2.05220 R4 2.05317 -0.00015 0.00000 -0.00077 -0.00077 2.05239 R5 2.61852 -0.00047 0.00000 0.00633 0.00634 2.62486 R6 2.06387 -0.00108 0.00000 -0.00042 -0.00042 2.06345 R7 4.39008 0.00255 0.00000 -0.16104 -0.16103 4.22905 R8 2.05028 0.00030 0.00000 0.00132 0.00132 2.05160 R9 2.05286 -0.00023 0.00000 -0.00156 -0.00156 2.05130 R10 2.61852 -0.00047 0.00000 0.00633 0.00634 2.62486 R11 2.05286 -0.00023 0.00000 -0.00156 -0.00156 2.05130 R12 2.05028 0.00030 0.00000 0.00132 0.00132 2.05160 R13 2.62740 0.00106 0.00000 0.00278 0.00278 2.63018 R14 2.06387 -0.00108 0.00000 -0.00042 -0.00042 2.06345 R15 2.05317 -0.00015 0.00000 -0.00077 -0.00077 2.05239 R16 2.05048 0.00032 0.00000 0.00172 0.00172 2.05220 A1 1.75483 0.00106 0.00000 0.04134 0.04065 1.79548 A2 2.10999 -0.00063 0.00000 -0.01034 -0.01237 2.09763 A3 2.09009 -0.00021 0.00000 -0.00616 -0.00674 2.08335 A4 1.70423 0.00211 0.00000 0.04149 0.04173 1.74597 A5 1.58166 -0.00066 0.00000 -0.00744 -0.00706 1.57461 A6 2.01942 -0.00012 0.00000 -0.01277 -0.01344 2.00598 A7 2.13657 0.00129 0.00000 -0.00417 -0.00449 2.13208 A8 2.04686 -0.00059 0.00000 -0.00122 -0.00115 2.04572 A9 2.04855 -0.00071 0.00000 0.00079 0.00086 2.04942 A10 1.74379 0.00061 0.00000 0.04565 0.04492 1.78871 A11 2.11557 -0.00057 0.00000 -0.00708 -0.00948 2.10609 A12 2.09822 -0.00034 0.00000 -0.00886 -0.00922 2.08900 A13 1.69231 0.00257 0.00000 0.04553 0.04562 1.73792 A14 1.55892 -0.00044 0.00000 -0.01821 -0.01770 1.54122 A15 2.02172 0.00001 0.00000 -0.00889 -0.00932 2.01240 A16 1.74379 0.00061 0.00000 0.04565 0.04492 1.78871 A17 1.55892 -0.00044 0.00000 -0.01821 -0.01770 1.54122 A18 1.69231 0.00257 0.00000 0.04553 0.04562 1.73792 A19 2.09822 -0.00034 0.00000 -0.00886 -0.00922 2.08900 A20 2.11557 -0.00057 0.00000 -0.00708 -0.00948 2.10609 A21 2.02172 0.00001 0.00000 -0.00889 -0.00932 2.01240 A22 2.13657 0.00129 0.00000 -0.00417 -0.00449 2.13208 A23 2.04855 -0.00071 0.00000 0.00079 0.00086 2.04942 A24 2.04686 -0.00059 0.00000 -0.00122 -0.00115 2.04572 A25 1.75483 0.00106 0.00000 0.04134 0.04065 1.79548 A26 1.58166 -0.00066 0.00000 -0.00744 -0.00706 1.57461 A27 1.70423 0.00211 0.00000 0.04149 0.04173 1.74597 A28 2.09009 -0.00021 0.00000 -0.00616 -0.00674 2.08335 A29 2.10999 -0.00063 0.00000 -0.01034 -0.01237 2.09763 A30 2.01942 -0.00012 0.00000 -0.01277 -0.01344 2.00598 D1 1.23915 -0.00208 0.00000 -0.08599 -0.08604 1.15311 D2 -1.55495 -0.00187 0.00000 -0.07108 -0.07101 -1.62597 D3 3.08238 0.00097 0.00000 -0.01128 -0.01182 3.07055 D4 0.28827 0.00118 0.00000 0.00363 0.00321 0.29148 D5 -0.45106 -0.00188 0.00000 -0.10035 -0.10011 -0.55117 D6 3.03802 -0.00167 0.00000 -0.08544 -0.08508 2.95294 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10232 0.00024 0.00000 0.00292 0.00339 -2.09893 D9 2.15548 0.00029 0.00000 0.01377 0.01481 2.17029 D10 -2.15548 -0.00029 0.00000 -0.01377 -0.01481 -2.17029 D11 2.02539 -0.00006 0.00000 -0.01086 -0.01142 2.01397 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10232 -0.00024 0.00000 -0.00292 -0.00339 2.09893 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02539 0.00006 0.00000 0.01086 0.01142 -2.01397 D16 -1.23342 0.00230 0.00000 0.08361 0.08373 -1.14969 D17 -3.05664 -0.00104 0.00000 -0.00003 0.00048 -3.05616 D18 0.42532 0.00208 0.00000 0.08753 0.08730 0.51262 D19 1.56037 0.00212 0.00000 0.06831 0.06829 1.62866 D20 -0.26285 -0.00122 0.00000 -0.01533 -0.01496 -0.27781 D21 -3.06408 0.00189 0.00000 0.07223 0.07186 -2.99222 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10470 -0.00038 0.00000 -0.00851 -0.00916 2.09554 D24 -2.15474 -0.00030 0.00000 -0.01774 -0.01914 -2.17388 D25 2.15474 0.00030 0.00000 0.01774 0.01914 2.17388 D26 -2.02375 -0.00008 0.00000 0.00923 0.00997 -2.01377 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10470 0.00038 0.00000 0.00851 0.00916 -2.09554 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02375 0.00008 0.00000 -0.00923 -0.00997 2.01377 D31 1.23342 -0.00230 0.00000 -0.08361 -0.08373 1.14969 D32 -1.56037 -0.00212 0.00000 -0.06831 -0.06829 -1.62866 D33 -0.42532 -0.00208 0.00000 -0.08753 -0.08730 -0.51262 D34 3.06408 -0.00189 0.00000 -0.07223 -0.07186 2.99222 D35 3.05664 0.00104 0.00000 0.00003 -0.00048 3.05616 D36 0.26285 0.00122 0.00000 0.01533 0.01496 0.27781 D37 -1.23915 0.00208 0.00000 0.08599 0.08604 -1.15311 D38 0.45106 0.00188 0.00000 0.10035 0.10011 0.55117 D39 -3.08238 -0.00097 0.00000 0.01128 0.01182 -3.07055 D40 1.55495 0.00187 0.00000 0.07108 0.07101 1.62597 D41 -3.03802 0.00167 0.00000 0.08544 0.08508 -2.95294 D42 -0.28827 -0.00118 0.00000 -0.00363 -0.00321 -0.29148 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.177125 0.001800 NO RMS Displacement 0.042267 0.001200 NO Predicted change in Energy=-1.689502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687735 -2.721405 0.228141 2 6 0 -1.425799 -1.551312 0.075349 3 6 0 -0.901479 -0.421391 -0.539247 4 6 0 0.718437 0.192337 0.877607 5 6 0 0.628850 -0.772880 1.872439 6 6 0 0.917989 -2.113054 1.632581 7 1 0 -1.105641 -3.563522 0.771777 8 1 0 -2.283162 -1.411790 0.736993 9 1 0 0.008106 -0.543710 2.741041 10 1 0 1.669292 -2.371586 0.892124 11 1 0 0.774077 -2.851365 2.415865 12 1 0 0.057577 -2.982207 -0.517556 13 1 0 -1.469433 0.503140 -0.575624 14 1 0 -0.143162 -0.530589 -1.308237 15 1 0 1.430278 0.065530 0.067966 16 1 0 0.411939 1.215924 1.069911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391833 0.000000 3 C 2.434057 1.389015 0.000000 4 C 3.299852 2.877791 2.237915 0.000000 5 C 2.869471 2.838498 2.877791 1.389015 0.000000 6 C 2.218308 2.869471 3.299852 2.434057 1.391833 7 H 1.085978 2.153254 3.410785 4.176715 3.465199 8 H 2.125891 1.091930 2.125730 3.406258 3.190182 9 H 3.397237 3.190182 3.406258 2.125730 1.091930 10 H 2.473625 3.304475 3.530007 2.734600 2.144621 11 H 2.634373 3.465199 4.176715 3.410785 2.153254 12 H 1.086080 2.144621 2.734600 3.530007 3.304475 13 H 3.413910 2.155561 1.085657 2.644854 3.467568 14 H 2.730694 2.145073 1.085502 2.458229 3.281982 15 H 3.504089 3.281982 2.458229 1.085502 2.145073 16 H 4.173778 3.467568 2.644854 1.085657 2.155561 6 7 8 9 10 6 C 0.000000 7 H 2.634373 0.000000 8 H 3.397237 2.453104 0.000000 9 H 2.125891 3.773288 3.165388 0.000000 10 H 1.086080 3.022490 4.070279 3.085314 0.000000 11 H 1.085978 2.596831 3.773288 2.453104 1.831224 12 H 2.473625 1.831224 3.085314 4.070279 2.226585 13 H 4.173778 4.299485 2.460096 3.778794 4.502214 14 H 3.504089 3.801514 3.088540 4.052124 3.393501 15 H 2.730694 4.482885 4.052124 3.088540 2.583777 16 H 3.413910 5.023449 3.778794 2.460096 3.805624 11 12 13 14 15 11 H 0.000000 12 H 3.022490 0.000000 13 H 5.023449 3.805624 0.000000 14 H 4.482885 2.583777 1.834206 0.000000 15 H 3.801514 3.393501 3.002338 2.173708 0.000000 16 H 4.299485 4.502214 2.599116 3.002338 1.834206 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 0.699777 1.011956 1.109154 2 6 0 -0.375571 0.184508 1.419249 3 6 0 -0.375571 -1.171658 1.118958 4 6 0 -0.375571 -1.171658 -1.118958 5 6 0 -0.375571 0.184508 -1.419249 6 6 0 0.699777 1.011956 -1.109154 7 1 0 0.639548 2.079617 1.298416 8 1 0 -1.343181 0.663392 1.582694 9 1 0 -1.343181 0.663392 -1.582694 10 1 0 1.705604 0.602242 -1.113293 11 1 0 0.639548 2.079617 -1.298416 12 1 0 1.705604 0.602242 1.113293 13 1 0 -1.257250 -1.778845 1.299558 14 1 0 0.563471 -1.715243 1.086854 15 1 0 0.563471 -1.715243 -1.086854 16 1 0 -1.257250 -1.778845 -1.299558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466867 3.5628036 2.2857479 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 225.3095591648 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973970 0.000000 0.000000 0.226676 Ang= 26.20 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.542529202 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.002894595 -0.000287434 0.003590432 2 6 -0.001555619 0.000911066 -0.002346976 3 6 0.000286498 0.000472875 0.002544452 4 6 -0.002533608 -0.000595562 0.000077857 5 6 0.001863975 0.002206627 0.000643958 6 6 -0.003315432 -0.002640190 -0.001841143 7 1 -0.000974582 -0.000658978 -0.001150642 8 1 0.000181574 -0.000006603 -0.000993131 9 1 0.000904183 0.000267167 -0.000361103 10 1 0.001061620 0.000239805 0.000686578 11 1 0.001362959 0.000226632 0.000893879 12 1 -0.000775369 -0.000456164 -0.000920136 13 1 -0.001280441 -0.000455651 -0.001441993 14 1 -0.001748695 -0.000645108 -0.001881488 15 1 0.002064411 0.000799540 0.001453630 16 1 0.001563931 0.000621979 0.001045826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590432 RMS 0.001489052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003735722 RMS 0.000857359 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 --- -0.09800 0.00573 0.01125 0.01431 0.01978 Eigenvalues --- 0.02512 0.03954 0.04955 0.05097 0.05847 Eigenvalues --- 0.06273 0.06302 0.06308 0.06448 0.06523 Eigenvalues --- 0.07884 0.08092 0.08236 0.08331 0.08750 Eigenvalues --- 0.09130 0.09712 0.14878 0.15030 0.15037 Eigenvalues --- 0.15684 0.19161 0.30267 0.34429 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34597 0.37949 0.38695 0.39603 Eigenvalues --- 0.40813 0.463201000.000001000.000001000.00000 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 D20 1 0.59575 -0.58783 0.14570 -0.14570 -0.13932 D36 D42 D4 D39 D3 1 0.13932 0.13692 -0.13692 0.12638 -0.12638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05338 -0.12478 -0.00286 -0.09800 2 R2 -0.58121 0.59575 0.00000 0.00573 3 R3 0.00416 0.00154 -0.00222 0.01125 4 R4 0.00307 0.00120 0.00000 0.01431 5 R5 -0.05294 0.12155 0.00000 0.01978 6 R6 0.00000 -0.01722 0.00046 0.02512 7 R7 0.58504 -0.58783 0.00000 0.03954 8 R8 -0.00403 0.00221 0.00031 0.04955 9 R9 -0.00295 0.00011 0.00000 0.05097 10 R10 -0.05294 0.12155 0.00416 0.05847 11 R11 -0.00295 0.00011 0.00000 0.06273 12 R12 -0.00403 0.00221 0.00152 0.06302 13 R13 0.05338 -0.12478 0.00000 0.06308 14 R14 0.00000 -0.01722 0.00050 0.06448 15 R15 0.00307 0.00120 0.00000 0.06523 16 R16 0.00416 0.00154 0.00000 0.07884 17 A1 0.10755 -0.11666 -0.00134 0.08092 18 A2 -0.04128 0.03253 -0.00026 0.08236 19 A3 -0.01166 0.02524 0.00000 0.08331 20 A4 0.04301 -0.01272 0.00000 0.08750 21 A5 0.00132 -0.01776 0.00114 0.09130 22 A6 -0.01872 0.01190 0.00032 0.09712 23 A7 0.00019 0.02859 0.00192 0.14878 24 A8 -0.00674 -0.02315 0.00000 0.15030 25 A9 0.00703 -0.00177 0.00060 0.15037 26 A10 -0.11082 0.09310 0.00000 0.15684 27 A11 0.03918 -0.02140 0.00000 0.19161 28 A12 0.00743 -0.02223 0.00236 0.30267 29 A13 -0.04141 0.02177 0.00059 0.34429 30 A14 0.00263 -0.01127 0.00000 0.34437 31 A15 0.01644 -0.00070 0.00000 0.34437 32 A16 -0.11082 0.09310 0.00013 0.34437 33 A17 0.00263 -0.01127 -0.00004 0.34440 34 A18 -0.04141 0.02177 0.00000 0.34441 35 A19 0.00743 -0.02223 0.00000 0.34441 36 A20 0.03918 -0.02140 0.00033 0.34447 37 A21 0.01644 -0.00070 0.00000 0.34597 38 A22 0.00019 0.02859 -0.00229 0.37949 39 A23 0.00703 -0.00177 0.00000 0.38695 40 A24 -0.00674 -0.02315 0.00346 0.39603 41 A25 0.10755 -0.11666 0.00000 0.40813 42 A26 0.00132 -0.01776 -0.00094 0.46320 43 A27 0.04301 -0.01272 0.000001000.00000 44 A28 -0.01166 0.02524 0.000001000.00000 45 A29 -0.04128 0.03253 0.000001000.00000 46 A30 -0.01872 0.01190 0.000001000.00000 47 D1 0.05845 -0.04354 0.000001000.00000 48 D2 0.05558 -0.05407 0.000001000.00000 49 D3 0.16858 -0.12638 0.000001000.00000 50 D4 0.16572 -0.13692 0.000001000.00000 51 D5 -0.00391 0.03964 0.000001000.00000 52 D6 -0.00678 0.02910 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00309 -0.00532 0.000001000.00000 55 D9 0.01194 -0.01281 0.000001000.00000 56 D10 -0.01194 0.01281 0.000001000.00000 57 D11 -0.01503 0.00749 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00309 0.00532 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01503 -0.00749 0.000001000.00000 62 D16 0.05176 -0.06241 0.000001000.00000 63 D17 0.16413 -0.14570 0.000001000.00000 64 D18 -0.00879 -0.02666 0.000001000.00000 65 D19 0.05192 -0.05602 0.000001000.00000 66 D20 0.16429 -0.13932 0.000001000.00000 67 D21 -0.00863 -0.02027 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00214 -0.01681 0.000001000.00000 70 D24 0.01304 -0.01843 0.000001000.00000 71 D25 -0.01304 0.01843 0.000001000.00000 72 D26 -0.01519 0.00163 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00214 0.01681 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01519 -0.00163 0.000001000.00000 77 D31 -0.05176 0.06241 0.000001000.00000 78 D32 -0.05192 0.05602 0.000001000.00000 79 D33 0.00879 0.02666 0.000001000.00000 80 D34 0.00863 0.02027 0.000001000.00000 81 D35 -0.16413 0.14570 0.000001000.00000 82 D36 -0.16429 0.13932 0.000001000.00000 83 D37 -0.05845 0.04354 0.000001000.00000 84 D38 0.00391 -0.03964 0.000001000.00000 85 D39 -0.16858 0.12638 0.000001000.00000 86 D40 -0.05558 0.05407 0.000001000.00000 87 D41 0.00678 -0.02910 0.000001000.00000 88 D42 -0.16572 0.13692 0.000001000.00000 RFO step: Lambda0=8.346656214D-05 Lambda=-8.78445731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01320096 RMS(Int)= 0.00041488 Iteration 2 RMS(Cart)= 0.00029380 RMS(Int)= 0.00032463 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00032463 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63018 0.00203 0.00000 0.00201 0.00202 2.63220 R2 4.19199 0.00037 0.00000 -0.02370 -0.02367 4.16833 R3 2.05220 0.00031 0.00000 0.00156 0.00156 2.05376 R4 2.05239 0.00021 0.00000 0.00088 0.00088 2.05328 R5 2.62486 -0.00039 0.00000 0.00692 0.00692 2.63178 R6 2.06345 -0.00075 0.00000 -0.00092 -0.00092 2.06253 R7 4.22905 0.00374 0.00000 -0.06586 -0.06589 4.16316 R8 2.05160 0.00033 0.00000 0.00161 0.00161 2.05321 R9 2.05130 0.00018 0.00000 0.00060 0.00060 2.05191 R10 2.62486 -0.00039 0.00000 0.00692 0.00692 2.63178 R11 2.05130 0.00018 0.00000 0.00060 0.00060 2.05191 R12 2.05160 0.00033 0.00000 0.00161 0.00161 2.05321 R13 2.63018 0.00203 0.00000 0.00201 0.00202 2.63220 R14 2.06345 -0.00075 0.00000 -0.00092 -0.00092 2.06253 R15 2.05239 0.00021 0.00000 0.00088 0.00088 2.05328 R16 2.05220 0.00031 0.00000 0.00156 0.00156 2.05376 A1 1.79548 0.00020 0.00000 0.00861 0.00856 1.80404 A2 2.09763 -0.00035 0.00000 -0.00609 -0.00643 2.09120 A3 2.08335 -0.00031 0.00000 -0.00564 -0.00591 2.07744 A4 1.74597 0.00101 0.00000 0.02033 0.02039 1.76636 A5 1.57461 0.00051 0.00000 0.01459 0.01464 1.58925 A6 2.00598 -0.00012 0.00000 -0.00839 -0.00881 1.99717 A7 2.13208 0.00088 0.00000 -0.00115 -0.00122 2.13086 A8 2.04572 -0.00024 0.00000 -0.00007 -0.00006 2.04565 A9 2.04942 -0.00062 0.00000 -0.00124 -0.00122 2.04819 A10 1.78871 -0.00025 0.00000 0.01643 0.01638 1.80508 A11 2.10609 -0.00041 0.00000 -0.00902 -0.01009 2.09599 A12 2.08900 -0.00050 0.00000 -0.01190 -0.01281 2.07619 A13 1.73792 0.00154 0.00000 0.03344 0.03358 1.77150 A14 1.54122 0.00130 0.00000 0.02724 0.02740 1.56861 A15 2.01240 -0.00014 0.00000 -0.01089 -0.01222 2.00018 A16 1.78871 -0.00025 0.00000 0.01643 0.01638 1.80508 A17 1.54122 0.00130 0.00000 0.02724 0.02740 1.56861 A18 1.73792 0.00154 0.00000 0.03344 0.03358 1.77150 A19 2.08900 -0.00050 0.00000 -0.01190 -0.01281 2.07619 A20 2.10609 -0.00041 0.00000 -0.00902 -0.01009 2.09599 A21 2.01240 -0.00014 0.00000 -0.01089 -0.01222 2.00018 A22 2.13208 0.00088 0.00000 -0.00115 -0.00122 2.13086 A23 2.04942 -0.00062 0.00000 -0.00124 -0.00122 2.04819 A24 2.04572 -0.00024 0.00000 -0.00007 -0.00006 2.04565 A25 1.79548 0.00020 0.00000 0.00861 0.00856 1.80404 A26 1.57461 0.00051 0.00000 0.01459 0.01464 1.58925 A27 1.74597 0.00101 0.00000 0.02033 0.02039 1.76636 A28 2.08335 -0.00031 0.00000 -0.00564 -0.00591 2.07744 A29 2.09763 -0.00035 0.00000 -0.00609 -0.00643 2.09120 A30 2.00598 -0.00012 0.00000 -0.00839 -0.00881 1.99717 D1 1.15311 -0.00030 0.00000 -0.02745 -0.02747 1.12564 D2 -1.62597 -0.00022 0.00000 -0.01950 -0.01949 -1.64545 D3 3.07055 0.00093 0.00000 0.00109 0.00096 3.07152 D4 0.29148 0.00102 0.00000 0.00904 0.00894 0.30042 D5 -0.55117 -0.00094 0.00000 -0.04820 -0.04812 -0.59929 D6 2.95294 -0.00085 0.00000 -0.04025 -0.04014 2.91280 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09893 0.00016 0.00000 0.00076 0.00081 -2.09812 D9 2.17029 0.00009 0.00000 0.00463 0.00465 2.17494 D10 -2.17029 -0.00009 0.00000 -0.00463 -0.00465 -2.17494 D11 2.01397 0.00006 0.00000 -0.00387 -0.00384 2.01013 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09893 -0.00016 0.00000 -0.00076 -0.00081 2.09812 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01397 -0.00006 0.00000 0.00387 0.00384 -2.01013 D16 -1.14969 0.00052 0.00000 0.02347 0.02353 -1.12616 D17 -3.05616 -0.00104 0.00000 -0.02573 -0.02540 -3.08156 D18 0.51262 0.00178 0.00000 0.06218 0.06188 0.57450 D19 1.62866 0.00051 0.00000 0.01573 0.01576 1.64442 D20 -0.27781 -0.00105 0.00000 -0.03347 -0.03317 -0.31098 D21 -2.99222 0.00177 0.00000 0.05444 0.05412 -2.93810 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09554 -0.00022 0.00000 -0.00419 -0.00433 2.09120 D24 -2.17388 -0.00007 0.00000 -0.00896 -0.00901 -2.18289 D25 2.17388 0.00007 0.00000 0.00896 0.00901 2.18289 D26 -2.01377 -0.00016 0.00000 0.00477 0.00468 -2.00909 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09554 0.00022 0.00000 0.00419 0.00433 -2.09120 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01377 0.00016 0.00000 -0.00477 -0.00468 2.00909 D31 1.14969 -0.00052 0.00000 -0.02347 -0.02353 1.12616 D32 -1.62866 -0.00051 0.00000 -0.01573 -0.01576 -1.64442 D33 -0.51262 -0.00178 0.00000 -0.06218 -0.06188 -0.57450 D34 2.99222 -0.00177 0.00000 -0.05444 -0.05412 2.93810 D35 3.05616 0.00104 0.00000 0.02573 0.02540 3.08156 D36 0.27781 0.00105 0.00000 0.03347 0.03317 0.31098 D37 -1.15311 0.00030 0.00000 0.02745 0.02747 -1.12564 D38 0.55117 0.00094 0.00000 0.04820 0.04812 0.59929 D39 -3.07055 -0.00093 0.00000 -0.00109 -0.00096 -3.07152 D40 1.62597 0.00022 0.00000 0.01950 0.01949 1.64545 D41 -2.95294 0.00085 0.00000 0.04025 0.04014 -2.91280 D42 -0.29148 -0.00102 0.00000 -0.00904 -0.00894 -0.30042 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.048393 0.001800 NO RMS Displacement 0.013243 0.001200 NO Predicted change in Energy=-4.074964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684655 -2.720404 0.234077 2 6 0 -1.427261 -1.553563 0.069176 3 6 0 -0.892002 -0.413819 -0.525825 4 6 0 0.702676 0.190347 0.868954 5 6 0 0.635472 -0.772068 1.873337 6 6 0 0.912003 -2.115487 1.630587 7 1 0 -1.117363 -3.566317 0.761652 8 1 0 -2.297973 -1.420910 0.713777 9 1 0 0.033715 -0.537517 2.753178 10 1 0 1.675156 -2.373300 0.901399 11 1 0 0.785028 -2.845570 2.425570 12 1 0 0.049475 -2.989212 -0.520496 13 1 0 -1.481903 0.496499 -0.587828 14 1 0 -0.154920 -0.529446 -1.314717 15 1 0 1.436327 0.073420 0.077061 16 1 0 0.426359 1.219470 1.081225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392901 0.000000 3 C 2.437370 1.392675 0.000000 4 C 3.286369 2.866618 2.203048 0.000000 5 C 2.868086 2.849666 2.866618 1.392675 0.000000 6 C 2.205783 2.868086 3.286369 2.437370 1.392901 7 H 1.086804 2.150986 3.412716 4.175713 3.480819 8 H 2.126403 1.091442 2.127816 3.409416 3.220352 9 H 3.409827 3.220352 3.409416 2.127816 1.091442 10 H 2.476794 3.315050 3.530841 2.742090 2.142324 11 H 2.641643 3.480819 4.175713 3.412716 2.150986 12 H 1.086547 2.142324 2.742090 3.530841 3.315050 13 H 3.414615 2.153461 1.086511 2.643544 3.485666 14 H 2.734899 2.140753 1.085822 2.453974 3.293520 15 H 3.511220 3.293520 2.453974 1.085822 2.140753 16 H 4.180265 3.485666 2.643544 1.086511 2.153461 6 7 8 9 10 6 C 0.000000 7 H 2.641643 0.000000 8 H 3.409827 2.449266 0.000000 9 H 2.126403 3.803260 3.221227 0.000000 10 H 1.086547 3.039898 4.089988 3.081155 0.000000 11 H 1.086804 2.628153 3.803260 2.449266 1.827146 12 H 2.476794 1.827146 3.081155 4.089988 2.245879 13 H 4.180265 4.296564 2.456950 3.811641 4.518912 14 H 3.511220 3.802655 3.082559 4.072275 3.414696 15 H 2.734899 4.498631 4.072275 3.082559 2.592877 16 H 3.414615 5.038747 3.811641 2.456950 3.807865 11 12 13 14 15 11 H 0.000000 12 H 3.039898 0.000000 13 H 5.038747 3.807865 0.000000 14 H 4.498631 2.592877 1.828062 0.000000 15 H 3.802655 3.414696 3.022769 2.198308 0.000000 16 H 4.296564 4.518912 2.636264 3.022769 1.828062 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 0.692723 1.018144 1.102892 2 6 0 -0.372631 0.180560 1.424833 3 6 0 -0.372631 -1.174068 1.101524 4 6 0 -0.372631 -1.174068 -1.101524 5 6 0 -0.372631 0.180560 -1.424833 6 6 0 0.692723 1.018144 -1.102892 7 1 0 0.626534 2.082176 1.314077 8 1 0 -1.339418 0.651789 1.610614 9 1 0 -1.339418 0.651789 -1.610614 10 1 0 1.702711 0.618013 -1.122940 11 1 0 0.626534 2.082176 -1.314077 12 1 0 1.702711 0.618013 1.122940 13 1 0 -1.244032 -1.785825 1.318132 14 1 0 0.569444 -1.713972 1.099154 15 1 0 0.569444 -1.713972 -1.099154 16 1 0 -1.244032 -1.785825 -1.318132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464701 3.5787999 2.2878735 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 225.3542213940 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002859 Ang= -0.33 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.543006409 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000261715 -0.000339193 0.000974069 2 6 -0.000755029 0.000038846 -0.000984417 3 6 -0.000139204 -0.000024572 0.000797200 4 6 -0.000714254 -0.000242438 0.000294235 5 6 0.000923034 0.000674604 0.000483294 6 6 -0.000770666 -0.000730326 0.000071101 7 1 -0.000438892 -0.000175917 -0.000476267 8 1 0.000369207 0.000233900 -0.000038672 9 1 -0.000075110 0.000065564 -0.000427292 10 1 -0.000148373 -0.000063227 -0.000477426 11 1 0.000527401 0.000190176 0.000368897 12 1 0.000469801 0.000170977 0.000063258 13 1 -0.000501253 -0.000111055 -0.000265454 14 1 -0.000306836 -0.000187191 -0.000979779 15 1 0.000987046 0.000303015 0.000151910 16 1 0.000311415 0.000196836 0.000445342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987046 RMS 0.000485137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307542 RMS 0.000312780 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 --- -0.09725 0.00575 0.01101 0.01402 0.01981 Eigenvalues --- 0.02518 0.04013 0.04855 0.05182 0.05729 Eigenvalues --- 0.06257 0.06342 0.06406 0.06511 0.06558 Eigenvalues --- 0.07815 0.07954 0.08192 0.08315 0.08746 Eigenvalues --- 0.09254 0.09881 0.14926 0.14996 0.15002 Eigenvalues --- 0.15880 0.19259 0.30161 0.34426 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34448 0.34597 0.37893 0.38683 0.39561 Eigenvalues --- 0.40820 0.462791000.000001000.000001000.00000 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 D42 1 0.60943 -0.57248 0.14220 -0.14220 0.13632 D4 D20 D36 R1 R13 1 -0.13632 -0.13429 0.13429 -0.12486 -0.12486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 -0.12486 -0.00100 -0.09725 2 R2 -0.58431 0.60943 0.00000 0.00575 3 R3 0.00408 0.00138 -0.00066 0.01101 4 R4 0.00300 0.00129 0.00000 0.01402 5 R5 -0.05305 0.12062 0.00000 0.01981 6 R6 0.00000 -0.01736 0.00046 0.02518 7 R7 0.58324 -0.57248 0.00000 0.04013 8 R8 -0.00411 0.00214 0.00093 0.04855 9 R9 -0.00303 0.00045 0.00000 0.05182 10 R10 -0.05305 0.12062 0.00101 0.05729 11 R11 -0.00303 0.00045 0.00023 0.06257 12 R12 -0.00411 0.00214 0.00000 0.06342 13 R13 0.05295 -0.12486 0.00000 0.06406 14 R14 0.00000 -0.01736 -0.00038 0.06511 15 R15 0.00300 0.00129 0.00000 0.06558 16 R16 0.00408 0.00138 0.00000 0.07815 17 A1 0.10966 -0.11980 -0.00033 0.07954 18 A2 -0.04461 0.03693 -0.00026 0.08192 19 A3 -0.01393 0.02867 0.00000 0.08315 20 A4 0.04341 -0.01711 0.00000 0.08746 21 A5 -0.00069 -0.01999 -0.00002 0.09254 22 A6 -0.02063 0.01606 -0.00025 0.09881 23 A7 -0.00016 0.02898 0.00082 0.14926 24 A8 -0.00654 -0.02300 0.00000 0.14996 25 A9 0.00656 -0.00169 0.00039 0.15002 26 A10 -0.10875 0.08879 0.00000 0.15880 27 A11 0.04479 -0.02352 0.00000 0.19259 28 A12 0.01229 -0.02330 0.00095 0.30161 29 A13 -0.04286 0.01679 0.00073 0.34426 30 A14 -0.00049 -0.01327 0.00000 0.34437 31 A15 0.01979 -0.00086 0.00000 0.34437 32 A16 -0.10875 0.08879 0.00023 0.34437 33 A17 -0.00049 -0.01327 0.00027 0.34441 34 A18 -0.04286 0.01679 0.00000 0.34441 35 A19 0.01229 -0.02330 0.00000 0.34441 36 A20 0.04479 -0.02352 0.00024 0.34448 37 A21 0.01979 -0.00086 0.00000 0.34597 38 A22 -0.00016 0.02898 -0.00092 0.37893 39 A23 0.00656 -0.00169 0.00000 0.38683 40 A24 -0.00654 -0.02300 0.00103 0.39561 41 A25 0.10966 -0.11980 0.00000 0.40820 42 A26 -0.00069 -0.01999 -0.00053 0.46279 43 A27 0.04341 -0.01711 0.000001000.00000 44 A28 -0.01393 0.02867 0.000001000.00000 45 A29 -0.04461 0.03693 0.000001000.00000 46 A30 -0.02063 0.01606 0.000001000.00000 47 D1 0.05365 -0.03557 0.000001000.00000 48 D2 0.05278 -0.04772 0.000001000.00000 49 D3 0.16421 -0.12417 0.000001000.00000 50 D4 0.16334 -0.13632 0.000001000.00000 51 D5 -0.00661 0.05054 0.000001000.00000 52 D6 -0.00749 0.03839 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00283 -0.00498 0.000001000.00000 55 D9 0.01357 -0.01497 0.000001000.00000 56 D10 -0.01357 0.01497 0.000001000.00000 57 D11 -0.01639 0.00998 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00283 0.00498 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01639 -0.00998 0.000001000.00000 62 D16 0.05543 -0.06859 0.000001000.00000 63 D17 0.16572 -0.14220 0.000001000.00000 64 D18 -0.00538 -0.03929 0.000001000.00000 65 D19 0.05367 -0.06068 0.000001000.00000 66 D20 0.16397 -0.13429 0.000001000.00000 67 D21 -0.00713 -0.03138 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00199 -0.01587 0.000001000.00000 70 D24 0.01420 -0.01816 0.000001000.00000 71 D25 -0.01420 0.01816 0.000001000.00000 72 D26 -0.01619 0.00229 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00199 0.01587 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00229 0.000001000.00000 77 D31 -0.05543 0.06859 0.000001000.00000 78 D32 -0.05367 0.06068 0.000001000.00000 79 D33 0.00538 0.03929 0.000001000.00000 80 D34 0.00713 0.03138 0.000001000.00000 81 D35 -0.16572 0.14220 0.000001000.00000 82 D36 -0.16397 0.13429 0.000001000.00000 83 D37 -0.05365 0.03557 0.000001000.00000 84 D38 0.00661 -0.05054 0.000001000.00000 85 D39 -0.16421 0.12417 0.000001000.00000 86 D40 -0.05278 0.04772 0.000001000.00000 87 D41 0.00749 -0.03839 0.000001000.00000 88 D42 -0.16334 0.13632 0.000001000.00000 RFO step: Lambda0=1.032547283D-05 Lambda=-1.04785236D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471927 RMS(Int)= 0.00005683 Iteration 2 RMS(Cart)= 0.00004080 RMS(Int)= 0.00004285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004285 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00054 0.00000 0.00025 0.00025 2.63245 R2 4.16833 0.00013 0.00000 -0.00391 -0.00390 4.16443 R3 2.05376 0.00008 0.00000 0.00050 0.00050 2.05426 R4 2.05328 0.00023 0.00000 0.00095 0.00095 2.05422 R5 2.63178 -0.00013 0.00000 0.00254 0.00254 2.63431 R6 2.06253 -0.00029 0.00000 -0.00075 -0.00075 2.06177 R7 4.16316 0.00131 0.00000 -0.02301 -0.02302 4.14013 R8 2.05321 0.00019 0.00000 0.00091 0.00091 2.05412 R9 2.05191 0.00052 0.00000 0.00198 0.00198 2.05388 R10 2.63178 -0.00013 0.00000 0.00254 0.00254 2.63431 R11 2.05191 0.00052 0.00000 0.00198 0.00198 2.05388 R12 2.05321 0.00019 0.00000 0.00091 0.00091 2.05412 R13 2.63220 0.00054 0.00000 0.00025 0.00025 2.63245 R14 2.06253 -0.00029 0.00000 -0.00075 -0.00075 2.06177 R15 2.05328 0.00023 0.00000 0.00095 0.00095 2.05422 R16 2.05376 0.00008 0.00000 0.00050 0.00050 2.05426 A1 1.80404 0.00009 0.00000 0.00288 0.00286 1.80690 A2 2.09120 -0.00019 0.00000 -0.00146 -0.00149 2.08971 A3 2.07744 0.00004 0.00000 -0.00134 -0.00135 2.07610 A4 1.76636 0.00043 0.00000 0.00814 0.00814 1.77450 A5 1.58925 -0.00034 0.00000 -0.00378 -0.00377 1.58548 A6 1.99717 0.00006 0.00000 -0.00103 -0.00103 1.99614 A7 2.13086 0.00039 0.00000 0.00057 0.00055 2.13141 A8 2.04565 -0.00012 0.00000 -0.00103 -0.00105 2.04461 A9 2.04819 -0.00031 0.00000 -0.00282 -0.00282 2.04537 A10 1.80508 -0.00008 0.00000 0.00640 0.00639 1.81147 A11 2.09599 -0.00027 0.00000 -0.00631 -0.00643 2.08957 A12 2.07619 -0.00009 0.00000 -0.00338 -0.00352 2.07267 A13 1.77150 0.00050 0.00000 0.01014 0.01018 1.78169 A14 1.56861 0.00042 0.00000 0.01212 0.01213 1.58075 A15 2.00018 -0.00004 0.00000 -0.00429 -0.00447 1.99571 A16 1.80508 -0.00008 0.00000 0.00640 0.00639 1.81147 A17 1.56861 0.00042 0.00000 0.01212 0.01213 1.58075 A18 1.77150 0.00050 0.00000 0.01014 0.01018 1.78169 A19 2.07619 -0.00009 0.00000 -0.00338 -0.00352 2.07267 A20 2.09599 -0.00027 0.00000 -0.00631 -0.00643 2.08957 A21 2.00018 -0.00004 0.00000 -0.00429 -0.00447 1.99571 A22 2.13086 0.00039 0.00000 0.00057 0.00055 2.13141 A23 2.04819 -0.00031 0.00000 -0.00282 -0.00282 2.04537 A24 2.04565 -0.00012 0.00000 -0.00103 -0.00105 2.04461 A25 1.80404 0.00009 0.00000 0.00288 0.00286 1.80690 A26 1.58925 -0.00034 0.00000 -0.00378 -0.00377 1.58548 A27 1.76636 0.00043 0.00000 0.00814 0.00814 1.77450 A28 2.07744 0.00004 0.00000 -0.00134 -0.00135 2.07610 A29 2.09120 -0.00019 0.00000 -0.00146 -0.00149 2.08971 A30 1.99717 0.00006 0.00000 -0.00103 -0.00103 1.99614 D1 1.12564 -0.00019 0.00000 -0.01101 -0.01101 1.11463 D2 -1.64545 -0.00001 0.00000 -0.00042 -0.00042 -1.64587 D3 3.07152 0.00032 0.00000 0.00049 0.00048 3.07199 D4 0.30042 0.00050 0.00000 0.01108 0.01107 0.31150 D5 -0.59929 0.00015 0.00000 -0.00780 -0.00780 -0.60709 D6 2.91280 0.00033 0.00000 0.00279 0.00280 2.91560 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09812 0.00004 0.00000 0.00202 0.00203 -2.09609 D9 2.17494 0.00001 0.00000 0.00301 0.00303 2.17798 D10 -2.17494 -0.00001 0.00000 -0.00301 -0.00303 -2.17798 D11 2.01013 0.00003 0.00000 -0.00100 -0.00101 2.00912 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09812 -0.00004 0.00000 -0.00202 -0.00203 2.09609 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01013 -0.00003 0.00000 0.00100 0.00101 -2.00912 D16 -1.12616 0.00028 0.00000 0.00926 0.00926 -1.11690 D17 -3.08156 -0.00016 0.00000 -0.00500 -0.00494 -3.08651 D18 0.57450 0.00070 0.00000 0.02633 0.02629 0.60079 D19 1.64442 0.00013 0.00000 -0.00099 -0.00098 1.64344 D20 -0.31098 -0.00030 0.00000 -0.01524 -0.01519 -0.32617 D21 -2.93810 0.00056 0.00000 0.01609 0.01605 -2.92206 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09120 0.00001 0.00000 0.00067 0.00067 2.09187 D24 -2.18289 0.00011 0.00000 -0.00007 -0.00006 -2.18295 D25 2.18289 -0.00011 0.00000 0.00007 0.00006 2.18295 D26 -2.00909 -0.00010 0.00000 0.00075 0.00073 -2.00836 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09120 -0.00001 0.00000 -0.00067 -0.00067 -2.09187 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00909 0.00010 0.00000 -0.00075 -0.00073 2.00836 D31 1.12616 -0.00028 0.00000 -0.00926 -0.00926 1.11690 D32 -1.64442 -0.00013 0.00000 0.00099 0.00098 -1.64344 D33 -0.57450 -0.00070 0.00000 -0.02633 -0.02629 -0.60079 D34 2.93810 -0.00056 0.00000 -0.01609 -0.01605 2.92206 D35 3.08156 0.00016 0.00000 0.00500 0.00494 3.08651 D36 0.31098 0.00030 0.00000 0.01524 0.01519 0.32617 D37 -1.12564 0.00019 0.00000 0.01101 0.01101 -1.11463 D38 0.59929 -0.00015 0.00000 0.00780 0.00780 0.60709 D39 -3.07152 -0.00032 0.00000 -0.00049 -0.00048 -3.07199 D40 1.64545 0.00001 0.00000 0.00042 0.00042 1.64587 D41 -2.91280 -0.00033 0.00000 -0.00279 -0.00280 -2.91560 D42 -0.30042 -0.00050 0.00000 -0.01108 -0.01107 -0.31150 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.011495 0.001800 NO RMS Displacement 0.004723 0.001200 NO Predicted change in Energy=-4.734379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684856 -2.720958 0.236175 2 6 0 -1.427656 -1.554890 0.065656 3 6 0 -0.888062 -0.411577 -0.521680 4 6 0 0.697797 0.189248 0.865385 5 6 0 0.639243 -0.771816 1.873461 6 6 0 0.910310 -2.116607 1.631380 7 1 0 -1.123446 -3.568194 0.757272 8 1 0 -2.299107 -1.421307 0.708389 9 1 0 0.038866 -0.535534 2.753287 10 1 0 1.670930 -2.376643 0.899593 11 1 0 0.790079 -2.843229 2.430929 12 1 0 0.052660 -2.989747 -0.515820 13 1 0 -1.486435 0.493398 -0.588947 14 1 0 -0.160269 -0.527902 -1.320472 15 1 0 1.441245 0.078854 0.080285 16 1 0 0.428833 1.219024 1.086235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393034 0.000000 3 C 2.439032 1.394019 0.000000 4 C 3.282824 2.863413 2.190864 0.000000 5 C 2.869338 2.855422 2.863413 1.394019 0.000000 6 C 2.203722 2.869338 3.282824 2.439032 1.393034 7 H 1.087066 2.150412 3.413994 4.176959 3.488937 8 H 2.125532 1.091044 2.126893 3.405873 3.226939 9 H 3.411116 3.226939 3.405873 2.126893 1.091044 10 H 2.471518 3.312395 3.525611 2.744440 2.142024 11 H 2.647136 3.488937 4.176959 3.413994 2.150412 12 H 1.087048 2.142024 2.744440 3.525611 3.312395 13 H 3.414006 2.151149 1.086994 2.641677 3.490377 14 H 2.740043 2.140637 1.086869 2.455311 3.301503 15 H 3.519027 3.301503 2.455311 1.086869 2.140637 16 H 4.181670 3.490377 2.641677 1.086994 2.151149 6 7 8 9 10 6 C 0.000000 7 H 2.647136 0.000000 8 H 3.411116 2.448202 0.000000 9 H 2.125532 3.812096 3.229910 0.000000 10 H 1.087048 3.041148 4.087837 3.080503 0.000000 11 H 1.087066 2.643535 3.812096 2.448202 1.827181 12 H 2.471518 1.827181 3.080503 4.087837 2.235639 13 H 4.181670 4.294252 2.451451 3.815203 4.519052 14 H 3.519027 3.806325 3.080435 4.078631 3.420499 15 H 2.740043 4.509646 4.078631 3.080435 2.598746 16 H 3.414006 5.043336 3.815203 2.451451 3.808734 11 12 13 14 15 11 H 0.000000 12 H 3.041148 0.000000 13 H 5.043336 3.808734 0.000000 14 H 4.509646 2.598746 1.826719 0.000000 15 H 3.806325 3.420499 3.031671 2.212492 0.000000 16 H 4.294252 4.519052 2.645944 3.031671 1.826719 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 0.176883 1.219444 1.101861 2 6 0 -0.411686 -0.000373 1.427711 3 6 0 0.176883 -1.219580 1.095432 4 6 0 0.176883 -1.219580 -1.095432 5 6 0 -0.411686 -0.000373 -1.427711 6 6 0 0.176883 1.219444 -1.101861 7 1 0 -0.346595 2.146442 1.321768 8 1 0 -1.486543 -0.000242 1.614955 9 1 0 -1.486543 -0.000242 -1.614955 10 1 0 1.260698 1.301689 -1.117820 11 1 0 -0.346595 2.146442 -1.321768 12 1 0 1.260698 1.301689 1.117820 13 1 0 -0.340975 -2.147806 1.322972 14 1 0 1.260935 -1.297031 1.106246 15 1 0 1.260935 -1.297031 -1.106246 16 1 0 -0.340975 -2.147806 -1.322972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456343 3.5829092 2.2875378 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 225.3491640617 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974554 0.000000 0.000000 -0.224153 Ang= -25.91 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) = -234.543067139 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 -0.000634255 -0.000170235 -0.000374401 2 6 0.000036087 -0.000587348 0.000224216 3 6 0.000368466 0.000303959 -0.000174522 4 6 0.000021625 0.000172553 -0.000477884 5 6 0.000025952 -0.000591188 0.000215351 6 6 0.000441140 0.000237193 0.000566189 7 1 -0.000153787 -0.000016333 -0.000219877 8 1 0.000026279 0.000105550 0.000110682 9 1 -0.000144611 0.000040806 -0.000038787 10 1 -0.000386728 -0.000026029 -0.000262282 11 1 0.000215384 0.000123532 0.000103017 12 1 0.000269263 0.000222502 0.000311478 13 1 -0.000070825 0.000004611 0.000028781 14 1 -0.000189553 0.000005327 -0.000211016 15 1 0.000200377 0.000153058 0.000130035 16 1 -0.000024816 0.000022042 0.000069022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634255 RMS 0.000260475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456907 RMS 0.000139439 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 --- -0.09914 0.00575 0.01348 0.01393 0.01988 Eigenvalues --- 0.02474 0.04027 0.04530 0.05197 0.05723 Eigenvalues --- 0.06217 0.06328 0.06441 0.06514 0.06605 Eigenvalues --- 0.07793 0.07903 0.08177 0.08320 0.08757 Eigenvalues --- 0.09305 0.09933 0.14900 0.14951 0.14961 Eigenvalues --- 0.15951 0.19309 0.30076 0.34423 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34447 0.34597 0.37832 0.38686 0.39602 Eigenvalues --- 0.40829 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: R2 R7 D35 D17 D20 1 0.60369 -0.58401 0.14226 -0.14226 -0.14015 D36 D42 D4 R1 R13 1 0.14015 0.12593 -0.12593 -0.12540 -0.12540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05280 -0.12540 0.00041 -0.09914 2 R2 -0.58557 0.60369 0.00000 0.00575 3 R3 0.00406 0.00136 0.00023 0.01348 4 R4 0.00298 0.00096 0.00000 0.01393 5 R5 -0.05306 0.12380 0.00000 0.01988 6 R6 0.00000 -0.01677 0.00016 0.02474 7 R7 0.58256 -0.58401 0.00000 0.04027 8 R8 -0.00413 0.00271 0.00075 0.04530 9 R9 -0.00305 0.00114 0.00000 0.05197 10 R10 -0.05306 0.12380 -0.00001 0.05723 11 R11 -0.00305 0.00114 0.00010 0.06217 12 R12 -0.00413 0.00271 0.00000 0.06328 13 R13 0.05280 -0.12540 0.00000 0.06441 14 R14 0.00000 -0.01677 -0.00016 0.06514 15 R15 0.00298 0.00096 0.00000 0.06605 16 R16 0.00406 0.00136 0.00000 0.07793 17 A1 0.11044 -0.11731 -0.00002 0.07903 18 A2 -0.04568 0.03612 -0.00010 0.08177 19 A3 -0.01393 0.02814 0.00000 0.08320 20 A4 0.04351 -0.00963 0.00000 0.08757 21 A5 -0.00144 -0.02450 -0.00011 0.09305 22 A6 -0.02088 0.01572 -0.00034 0.09933 23 A7 -0.00024 0.02938 0.00025 0.14900 24 A8 -0.00640 -0.02341 0.00000 0.14951 25 A9 0.00625 -0.00342 0.00010 0.14961 26 A10 -0.10804 0.09177 0.00000 0.15951 27 A11 0.04656 -0.02893 0.00000 0.19309 28 A12 0.01420 -0.02606 0.00047 0.30076 29 A13 -0.04359 0.02258 0.00006 0.34423 30 A14 -0.00129 -0.00318 0.00000 0.34437 31 A15 0.02108 -0.00519 0.00000 0.34437 32 A16 -0.10804 0.09177 0.00000 0.34438 33 A17 -0.00129 -0.00318 0.00000 0.34441 34 A18 -0.04359 0.02258 0.00000 0.34441 35 A19 0.01420 -0.02606 -0.00006 0.34444 36 A20 0.04656 -0.02893 -0.00013 0.34447 37 A21 0.02108 -0.00519 0.00000 0.34597 38 A22 -0.00024 0.02938 -0.00049 0.37832 39 A23 0.00625 -0.00342 0.00000 0.38686 40 A24 -0.00640 -0.02341 -0.00040 0.39602 41 A25 0.11044 -0.11731 0.00000 0.40829 42 A26 -0.00144 -0.02450 0.00003 0.46267 43 A27 0.04351 -0.00963 0.000001000.00000 44 A28 -0.01393 0.02814 0.000001000.00000 45 A29 -0.04568 0.03612 0.000001000.00000 46 A30 -0.02088 0.01572 0.000001000.00000 47 D1 0.05181 -0.04160 0.000001000.00000 48 D2 0.05166 -0.04783 0.000001000.00000 49 D3 0.16273 -0.11971 0.000001000.00000 50 D4 0.16258 -0.12593 0.000001000.00000 51 D5 -0.00776 0.04824 0.000001000.00000 52 D6 -0.00791 0.04202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00237 -0.00390 0.000001000.00000 55 D9 0.01450 -0.01320 0.000001000.00000 56 D10 -0.01450 0.01320 0.000001000.00000 57 D11 -0.01687 0.00930 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00237 0.00390 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01687 -0.00930 0.000001000.00000 62 D16 0.05671 -0.06217 0.000001000.00000 63 D17 0.16606 -0.14226 0.000001000.00000 64 D18 -0.00400 -0.02029 0.000001000.00000 65 D19 0.05425 -0.06005 0.000001000.00000 66 D20 0.16360 -0.14015 0.000001000.00000 67 D21 -0.00646 -0.01818 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00205 -0.01406 0.000001000.00000 70 D24 0.01448 -0.01766 0.000001000.00000 71 D25 -0.01448 0.01766 0.000001000.00000 72 D26 -0.01653 0.00359 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00205 0.01406 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01653 -0.00359 0.000001000.00000 77 D31 -0.05671 0.06217 0.000001000.00000 78 D32 -0.05425 0.06005 0.000001000.00000 79 D33 0.00400 0.02029 0.000001000.00000 80 D34 0.00646 0.01818 0.000001000.00000 81 D35 -0.16606 0.14226 0.000001000.00000 82 D36 -0.16360 0.14015 0.000001000.00000 83 D37 -0.05181 0.04160 0.000001000.00000 84 D38 0.00776 -0.04824 0.000001000.00000 85 D39 -0.16273 0.11971 0.000001000.00000 86 D40 -0.05166 0.04783 0.000001000.00000 87 D41 0.00791 -0.04202 0.000001000.00000 88 D42 -0.16258 0.12593 0.000001000.00000 RFO step: Lambda0=1.699327995D-06 Lambda=-2.16076826D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264106 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 -0.00024 0.00000 0.00004 0.00004 2.63250 R2 4.16443 0.00045 0.00000 -0.00245 -0.00245 4.16198 R3 2.05426 -0.00003 0.00000 -0.00010 -0.00010 2.05416 R4 2.05422 -0.00009 0.00000 -0.00028 -0.00028 2.05395 R5 2.63431 0.00046 0.00000 0.00091 0.00091 2.63523 R6 2.06177 0.00006 0.00000 0.00047 0.00047 2.06224 R7 4.14013 0.00003 0.00000 -0.00090 -0.00090 4.13924 R8 2.05412 0.00004 0.00000 0.00019 0.00019 2.05431 R9 2.05388 0.00003 0.00000 0.00020 0.00020 2.05408 R10 2.63431 0.00046 0.00000 0.00091 0.00091 2.63523 R11 2.05388 0.00003 0.00000 0.00020 0.00020 2.05408 R12 2.05412 0.00004 0.00000 0.00019 0.00019 2.05431 R13 2.63245 -0.00024 0.00000 0.00004 0.00004 2.63250 R14 2.06177 0.00006 0.00000 0.00047 0.00047 2.06224 R15 2.05422 -0.00009 0.00000 -0.00028 -0.00028 2.05395 R16 2.05426 -0.00003 0.00000 -0.00010 -0.00010 2.05416 A1 1.80690 -0.00005 0.00000 0.00076 0.00076 1.80766 A2 2.08971 -0.00006 0.00000 -0.00006 -0.00006 2.08965 A3 2.07610 0.00007 0.00000 -0.00054 -0.00054 2.07556 A4 1.77450 0.00019 0.00000 0.00402 0.00402 1.77852 A5 1.58548 -0.00025 0.00000 -0.00393 -0.00393 1.58154 A6 1.99614 0.00005 0.00000 0.00003 0.00003 1.99617 A7 2.13141 0.00015 0.00000 0.00031 0.00031 2.13172 A8 2.04461 -0.00007 0.00000 -0.00003 -0.00003 2.04458 A9 2.04537 -0.00007 0.00000 -0.00099 -0.00099 2.04438 A10 1.81147 -0.00003 0.00000 0.00037 0.00037 1.81185 A11 2.08957 -0.00006 0.00000 -0.00219 -0.00219 2.08737 A12 2.07267 0.00001 0.00000 0.00053 0.00052 2.07319 A13 1.78169 0.00004 0.00000 0.00012 0.00012 1.78180 A14 1.58075 0.00016 0.00000 0.00571 0.00570 1.58645 A15 1.99571 -0.00003 0.00000 -0.00137 -0.00138 1.99433 A16 1.81147 -0.00003 0.00000 0.00037 0.00037 1.81185 A17 1.58075 0.00016 0.00000 0.00571 0.00570 1.58645 A18 1.78169 0.00004 0.00000 0.00012 0.00012 1.78180 A19 2.07267 0.00001 0.00000 0.00053 0.00052 2.07319 A20 2.08957 -0.00006 0.00000 -0.00219 -0.00219 2.08737 A21 1.99571 -0.00003 0.00000 -0.00137 -0.00138 1.99433 A22 2.13141 0.00015 0.00000 0.00031 0.00031 2.13172 A23 2.04537 -0.00007 0.00000 -0.00099 -0.00099 2.04438 A24 2.04461 -0.00007 0.00000 -0.00003 -0.00003 2.04458 A25 1.80690 -0.00005 0.00000 0.00076 0.00076 1.80766 A26 1.58548 -0.00025 0.00000 -0.00393 -0.00393 1.58154 A27 1.77450 0.00019 0.00000 0.00402 0.00402 1.77852 A28 2.07610 0.00007 0.00000 -0.00054 -0.00054 2.07556 A29 2.08971 -0.00006 0.00000 -0.00006 -0.00006 2.08965 A30 1.99614 0.00005 0.00000 0.00003 0.00003 1.99617 D1 1.11463 -0.00001 0.00000 -0.00129 -0.00129 1.11334 D2 -1.64587 -0.00002 0.00000 0.00102 0.00102 -1.64485 D3 3.07199 0.00016 0.00000 0.00426 0.00426 3.07626 D4 0.31150 0.00016 0.00000 0.00657 0.00657 0.31807 D5 -0.60709 0.00030 0.00000 0.00311 0.00311 -0.60398 D6 2.91560 0.00029 0.00000 0.00542 0.00542 2.92101 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09609 0.00000 0.00000 0.00157 0.00157 -2.09452 D9 2.17798 0.00000 0.00000 0.00201 0.00201 2.17999 D10 -2.17798 0.00000 0.00000 -0.00201 -0.00201 -2.17999 D11 2.00912 0.00001 0.00000 -0.00044 -0.00045 2.00867 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09609 0.00000 0.00000 -0.00157 -0.00157 2.09452 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00912 -0.00001 0.00000 0.00044 0.00045 -2.00867 D16 -1.11690 0.00000 0.00000 0.00148 0.00148 -1.11542 D17 -3.08651 0.00000 0.00000 0.00218 0.00218 -3.08433 D18 0.60079 0.00017 0.00000 0.00865 0.00865 0.60944 D19 1.64344 0.00001 0.00000 -0.00063 -0.00063 1.64281 D20 -0.32617 0.00001 0.00000 0.00007 0.00007 -0.32610 D21 -2.92206 0.00018 0.00000 0.00654 0.00654 -2.91551 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09187 0.00005 0.00000 0.00226 0.00226 2.09413 D24 -2.18295 0.00006 0.00000 0.00224 0.00224 -2.18072 D25 2.18295 -0.00006 0.00000 -0.00224 -0.00224 2.18072 D26 -2.00836 -0.00002 0.00000 0.00002 0.00002 -2.00834 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09187 -0.00005 0.00000 -0.00226 -0.00226 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00836 0.00002 0.00000 -0.00002 -0.00002 2.00834 D31 1.11690 0.00000 0.00000 -0.00148 -0.00148 1.11542 D32 -1.64344 -0.00001 0.00000 0.00063 0.00063 -1.64281 D33 -0.60079 -0.00017 0.00000 -0.00865 -0.00865 -0.60944 D34 2.92206 -0.00018 0.00000 -0.00654 -0.00654 2.91551 D35 3.08651 0.00000 0.00000 -0.00218 -0.00218 3.08433 D36 0.32617 -0.00001 0.00000 -0.00007 -0.00007 0.32610 D37 -1.11463 0.00001 0.00000 0.00129 0.00129 -1.11334 D38 0.60709 -0.00030 0.00000 -0.00311 -0.00311 0.60398 D39 -3.07199 -0.00016 0.00000 -0.00426 -0.00426 -3.07626 D40 1.64587 0.00002 0.00000 -0.00102 -0.00102 1.64485 D41 -2.91560 -0.00029 0.00000 -0.00542 -0.00542 -2.92101 D42 -0.31150 -0.00016 0.00000 -0.00657 -0.00657 -0.31807 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.009451 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-9.965496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684940 -2.721354 0.237467 2 6 0 -1.427528 -1.555392 0.065123 3 6 0 -0.887242 -0.411785 -0.522151 4 6 0 0.698273 0.188909 0.864613 5 6 0 0.639925 -0.772109 1.873413 6 6 0 0.909286 -2.117359 1.631850 7 1 0 -1.125761 -3.569653 0.754834 8 1 0 -2.298911 -1.420442 0.708083 9 1 0 0.038793 -0.534770 2.752747 10 1 0 1.666730 -2.378086 0.897238 11 1 0 0.793004 -2.842702 2.433074 12 1 0 0.055593 -2.988488 -0.511937 13 1 0 -1.486960 0.492535 -0.587824 14 1 0 -0.164224 -0.527660 -1.325474 15 1 0 1.445922 0.082367 0.082835 16 1 0 0.428172 1.218110 1.087238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.439683 1.394502 0.000000 4 C 3.282715 2.863704 2.190390 0.000000 5 C 2.868997 2.856187 2.863704 1.394502 0.000000 6 C 2.202424 2.868997 3.282715 2.439683 1.393057 7 H 1.087016 2.150352 3.414632 4.179227 3.492151 8 H 2.125736 1.091292 2.126893 3.405528 3.227241 9 H 3.410509 3.227241 3.405528 2.126893 1.091292 10 H 2.466472 3.308122 3.521900 2.743800 2.141590 11 H 2.649478 3.492151 4.179227 3.414632 2.150352 12 H 1.086902 2.141590 2.743800 3.521900 3.308122 13 H 3.413712 2.150320 1.087092 2.641402 3.490079 14 H 2.743396 2.141478 1.086972 2.460457 3.307459 15 H 3.524959 3.307459 2.460457 1.086972 2.141478 16 H 4.180969 3.490079 2.641402 1.087092 2.150320 6 7 8 9 10 6 C 0.000000 7 H 2.649478 0.000000 8 H 3.410509 2.448995 0.000000 9 H 2.125736 3.815541 3.229539 0.000000 10 H 1.086902 3.039427 4.084014 3.080731 0.000000 11 H 1.087016 2.650775 3.815541 2.448995 1.827035 12 H 2.466472 1.827035 3.080731 4.084014 2.225787 13 H 4.180969 4.293550 2.449106 3.813488 4.515710 14 H 3.524959 3.808669 3.080471 4.083276 3.422999 15 H 2.743396 4.516900 4.083276 3.080471 2.601123 16 H 3.413712 5.044588 3.813488 2.449106 3.808248 11 12 13 14 15 11 H 0.000000 12 H 3.039427 0.000000 13 H 5.044588 3.808248 0.000000 14 H 4.516900 2.601123 1.826076 0.000000 15 H 3.808669 3.422999 3.036415 2.224418 0.000000 16 H 4.293550 4.515710 2.645755 3.036415 1.826076 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 -0.370459 1.175571 1.101212 2 6 0 -0.370459 -0.178592 1.428093 3 6 0 0.688945 -1.022083 1.095195 4 6 0 0.688945 -1.022083 -1.095195 5 6 0 -0.370459 -0.178592 -1.428093 6 6 0 -0.370459 1.175571 -1.101212 7 1 0 -1.242767 1.784198 1.325387 8 1 0 -1.338882 -0.645740 1.614769 9 1 0 -1.338882 -0.645740 -1.614769 10 1 0 0.570701 1.719111 -1.112894 11 1 0 -1.242767 1.784198 -1.325387 12 1 0 0.570701 1.719111 1.112894 13 1 0 0.622555 -2.082989 1.322878 14 1 0 1.700239 -0.623959 1.112209 15 1 0 1.700239 -0.623959 -1.112209 16 1 0 0.622555 -2.082989 -1.322878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443435 3.5831676 2.2870593 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 225.3297984325 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974934 0.000000 0.000000 -0.222494 Ang= -25.71 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) = -234.543077500 A.U. after 9 cycles NFock= 9 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 -0.000868104 -0.000009119 -0.000652053 2 6 0.000140662 -0.000523663 0.000434317 3 6 0.000271262 0.000347332 -0.000096222 4 6 -0.000062703 0.000220805 -0.000388323 5 6 -0.000196913 -0.000651558 0.000139058 6 6 0.000642864 0.000563333 0.000669509 7 1 -0.000066066 -0.000008092 -0.000033670 8 1 0.000117466 0.000005272 -0.000006469 9 1 -0.000001792 -0.000039911 -0.000110778 10 1 -0.000167230 -0.000017552 -0.000155537 11 1 0.000037240 0.000031047 0.000056686 12 1 0.000157541 0.000105492 0.000128523 13 1 -0.000007844 0.000022016 0.000025439 14 1 0.000073021 -0.000008215 0.000040897 15 1 -0.000037722 -0.000050171 -0.000055964 16 1 -0.000031682 0.000012985 0.000004590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868104 RMS 0.000284689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614850 RMS 0.000122836 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 --- -0.10236 0.00575 0.01392 0.01989 0.02108 Eigenvalues --- 0.02430 0.03420 0.04028 0.05201 0.06021 Eigenvalues --- 0.06202 0.06325 0.06449 0.06562 0.06613 Eigenvalues --- 0.07788 0.07890 0.08179 0.08320 0.08759 Eigenvalues --- 0.09304 0.09840 0.14866 0.14942 0.14951 Eigenvalues --- 0.15959 0.19318 0.30017 0.34418 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34446 0.34597 0.37728 0.38688 0.39592 Eigenvalues --- 0.40830 0.462701000.000001000.000001000.00000 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 0.61744 -0.56608 0.14873 -0.14873 -0.13052 R10 R1 R13 D17 D35 1 -0.13052 0.12576 0.12576 0.12107 -0.12107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05281 0.12576 -0.00085 -0.10236 2 R2 -0.58536 -0.56608 0.00000 0.00575 3 R3 0.00407 -0.00160 0.00000 0.01392 4 R4 0.00298 -0.00021 0.00000 0.01989 5 R5 -0.05302 -0.13052 -0.00020 0.02108 6 R6 0.00000 0.01551 0.00000 0.02430 7 R7 0.58292 0.61744 0.00027 0.03420 8 R8 -0.00413 -0.00454 0.00000 0.04028 9 R9 -0.00304 -0.00352 0.00000 0.05201 10 R10 -0.05302 -0.13052 -0.00020 0.06021 11 R11 -0.00304 -0.00352 0.00006 0.06202 12 R12 -0.00413 -0.00454 0.00000 0.06325 13 R13 0.05281 0.12576 0.00000 0.06449 14 R14 0.00000 0.01551 0.00011 0.06562 15 R15 0.00298 -0.00021 0.00000 0.06613 16 R16 0.00407 -0.00160 0.00000 0.07788 17 A1 0.11019 0.10565 0.00000 0.07890 18 A2 -0.04606 -0.03578 0.00003 0.08179 19 A3 -0.01376 -0.01914 0.00000 0.08320 20 A4 0.04352 -0.03402 0.00000 0.08759 21 A5 -0.00115 0.05996 -0.00011 0.09304 22 A6 -0.02086 -0.01344 -0.00021 0.09840 23 A7 -0.00015 -0.03038 0.00006 0.14866 24 A8 -0.00635 0.02386 0.00000 0.14942 25 A9 0.00619 0.01399 0.00001 0.14951 26 A10 -0.10829 -0.10189 0.00000 0.15959 27 A11 0.04670 0.05311 0.00000 0.19318 28 A12 0.01475 0.02380 0.00009 0.30017 29 A13 -0.04384 -0.02924 0.00006 0.34418 30 A14 -0.00092 -0.05377 0.00000 0.34437 31 A15 0.02139 0.02110 0.00000 0.34437 32 A16 -0.10829 -0.10189 0.00001 0.34438 33 A17 -0.00092 -0.05377 0.00000 0.34441 34 A18 -0.04384 -0.02924 0.00000 0.34441 35 A19 0.01475 0.02380 0.00000 0.34445 36 A20 0.04670 0.05311 0.00000 0.34446 37 A21 0.02139 0.02110 0.00000 0.34597 38 A22 -0.00015 -0.03038 -0.00039 0.37728 39 A23 0.00619 0.01399 0.00000 0.38688 40 A24 -0.00635 0.02386 -0.00044 0.39592 41 A25 0.11019 0.10565 0.00000 0.40830 42 A26 -0.00115 0.05996 -0.00013 0.46270 43 A27 0.04352 -0.03402 0.000001000.00000 44 A28 -0.01376 -0.01914 0.000001000.00000 45 A29 -0.04606 -0.03578 0.000001000.00000 46 A30 -0.02086 -0.01344 0.000001000.00000 47 D1 0.05222 0.06501 0.000001000.00000 48 D2 0.05185 0.03939 0.000001000.00000 49 D3 0.16299 0.08037 0.000001000.00000 50 D4 0.16262 0.05475 0.000001000.00000 51 D5 -0.00740 -0.06276 0.000001000.00000 52 D6 -0.00777 -0.08838 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00210 -0.01322 0.000001000.00000 55 D9 0.01481 -0.00990 0.000001000.00000 56 D10 -0.01481 0.00990 0.000001000.00000 57 D11 -0.01690 -0.00332 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00210 0.01322 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01690 0.00332 0.000001000.00000 62 D16 0.05618 0.03787 0.000001000.00000 63 D17 0.16556 0.12107 0.000001000.00000 64 D18 -0.00432 -0.07864 0.000001000.00000 65 D19 0.05396 0.06553 0.000001000.00000 66 D20 0.16334 0.14873 0.000001000.00000 67 D21 -0.00654 -0.05098 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00221 -0.00724 0.000001000.00000 70 D24 0.01443 -0.00206 0.000001000.00000 71 D25 -0.01443 0.00206 0.000001000.00000 72 D26 -0.01665 -0.00518 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00221 0.00724 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01665 0.00518 0.000001000.00000 77 D31 -0.05618 -0.03787 0.000001000.00000 78 D32 -0.05396 -0.06553 0.000001000.00000 79 D33 0.00432 0.07864 0.000001000.00000 80 D34 0.00654 0.05098 0.000001000.00000 81 D35 -0.16556 -0.12107 0.000001000.00000 82 D36 -0.16334 -0.14873 0.000001000.00000 83 D37 -0.05222 -0.06501 0.000001000.00000 84 D38 0.00740 0.06276 0.000001000.00000 85 D39 -0.16299 -0.08037 0.000001000.00000 86 D40 -0.05185 -0.03939 0.000001000.00000 87 D41 0.00777 0.08838 0.000001000.00000 88 D42 -0.16262 -0.05475 0.000001000.00000 RFO step: Lambda0=7.072003641D-06 Lambda=-6.42498131D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093795 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 2.50D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 -0.00041 0.00000 0.00017 0.00017 2.63266 R2 4.16198 0.00061 0.00000 0.00001 0.00001 4.16199 R3 2.05416 0.00002 0.00000 -0.00003 -0.00003 2.05413 R4 2.05395 -0.00001 0.00000 -0.00005 -0.00005 2.05390 R5 2.63523 0.00035 0.00000 -0.00068 -0.00068 2.63454 R6 2.06224 -0.00010 0.00000 -0.00004 -0.00004 2.06221 R7 4.13924 -0.00036 0.00000 0.00809 0.00809 4.14733 R8 2.05431 0.00002 0.00000 -0.00007 -0.00007 2.05424 R9 2.05408 0.00002 0.00000 -0.00007 -0.00007 2.05401 R10 2.63523 0.00035 0.00000 -0.00068 -0.00068 2.63454 R11 2.05408 0.00002 0.00000 -0.00007 -0.00007 2.05401 R12 2.05431 0.00002 0.00000 -0.00007 -0.00007 2.05424 R13 2.63250 -0.00041 0.00000 0.00017 0.00017 2.63266 R14 2.06224 -0.00010 0.00000 -0.00004 -0.00004 2.06221 R15 2.05395 -0.00001 0.00000 -0.00005 -0.00005 2.05390 R16 2.05416 0.00002 0.00000 -0.00003 -0.00003 2.05413 A1 1.80766 -0.00009 0.00000 -0.00024 -0.00024 1.80741 A2 2.08965 -0.00001 0.00000 0.00019 0.00019 2.08984 A3 2.07556 0.00004 0.00000 -0.00003 -0.00003 2.07553 A4 1.77852 0.00010 0.00000 -0.00026 -0.00026 1.77826 A5 1.58154 -0.00012 0.00000 -0.00040 -0.00040 1.58114 A6 1.99617 0.00003 0.00000 0.00030 0.00030 1.99647 A7 2.13172 0.00008 0.00000 -0.00005 -0.00005 2.13167 A8 2.04458 -0.00004 0.00000 0.00028 0.00028 2.04486 A9 2.04438 -0.00002 0.00000 0.00013 0.00013 2.04451 A10 1.81185 0.00003 0.00000 -0.00174 -0.00174 1.81010 A11 2.08737 0.00000 0.00000 0.00095 0.00094 2.08831 A12 2.07319 0.00001 0.00000 0.00101 0.00100 2.07420 A13 1.78180 -0.00004 0.00000 -0.00256 -0.00256 1.77924 A14 1.58645 -0.00003 0.00000 -0.00126 -0.00126 1.58519 A15 1.99433 0.00002 0.00000 0.00102 0.00102 1.99535 A16 1.81185 0.00003 0.00000 -0.00174 -0.00174 1.81010 A17 1.58645 -0.00003 0.00000 -0.00126 -0.00126 1.58519 A18 1.78180 -0.00004 0.00000 -0.00256 -0.00256 1.77924 A19 2.07319 0.00001 0.00000 0.00101 0.00100 2.07420 A20 2.08737 0.00000 0.00000 0.00095 0.00094 2.08831 A21 1.99433 0.00002 0.00000 0.00102 0.00102 1.99535 A22 2.13172 0.00008 0.00000 -0.00005 -0.00005 2.13167 A23 2.04438 -0.00002 0.00000 0.00013 0.00013 2.04451 A24 2.04458 -0.00004 0.00000 0.00028 0.00028 2.04486 A25 1.80766 -0.00009 0.00000 -0.00024 -0.00024 1.80741 A26 1.58154 -0.00012 0.00000 -0.00040 -0.00040 1.58114 A27 1.77852 0.00010 0.00000 -0.00026 -0.00026 1.77826 A28 2.07556 0.00004 0.00000 -0.00003 -0.00003 2.07553 A29 2.08965 -0.00001 0.00000 0.00019 0.00019 2.08984 A30 1.99617 0.00003 0.00000 0.00030 0.00030 1.99647 D1 1.11334 -0.00001 0.00000 0.00252 0.00252 1.11586 D2 -1.64485 -0.00005 0.00000 0.00141 0.00141 -1.64344 D3 3.07626 0.00004 0.00000 0.00211 0.00211 3.07837 D4 0.31807 0.00000 0.00000 0.00100 0.00100 0.31907 D5 -0.60398 0.00017 0.00000 0.00315 0.00315 -0.60083 D6 2.92101 0.00013 0.00000 0.00204 0.00204 2.92305 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09452 0.00000 0.00000 0.00018 0.00018 -2.09434 D9 2.17999 -0.00001 0.00000 0.00000 0.00000 2.17999 D10 -2.17999 0.00001 0.00000 0.00000 0.00000 -2.17999 D11 2.00867 0.00001 0.00000 0.00018 0.00018 2.00885 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09452 0.00000 0.00000 -0.00018 -0.00018 2.09434 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00867 -0.00001 0.00000 -0.00018 -0.00018 -2.00885 D16 -1.11542 -0.00005 0.00000 -0.00178 -0.00177 -1.11719 D17 -3.08433 -0.00002 0.00000 0.00221 0.00222 -3.08211 D18 0.60944 -0.00007 0.00000 -0.00397 -0.00397 0.60547 D19 1.64281 -0.00001 0.00000 -0.00063 -0.00063 1.64218 D20 -0.32610 0.00002 0.00000 0.00336 0.00336 -0.32274 D21 -2.91551 -0.00004 0.00000 -0.00283 -0.00283 -2.91834 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00040 0.00040 2.09454 D24 -2.18072 0.00001 0.00000 0.00085 0.00085 -2.17987 D25 2.18072 -0.00001 0.00000 -0.00085 -0.00085 2.17987 D26 -2.00834 -0.00001 0.00000 -0.00044 -0.00044 -2.00878 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 -0.00040 -0.00040 -2.09454 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00834 0.00001 0.00000 0.00044 0.00044 2.00878 D31 1.11542 0.00005 0.00000 0.00178 0.00177 1.11719 D32 -1.64281 0.00001 0.00000 0.00063 0.00063 -1.64218 D33 -0.60944 0.00007 0.00000 0.00397 0.00397 -0.60547 D34 2.91551 0.00004 0.00000 0.00283 0.00283 2.91834 D35 3.08433 0.00002 0.00000 -0.00221 -0.00222 3.08211 D36 0.32610 -0.00002 0.00000 -0.00336 -0.00336 0.32274 D37 -1.11334 0.00001 0.00000 -0.00252 -0.00252 -1.11586 D38 0.60398 -0.00017 0.00000 -0.00315 -0.00315 0.60083 D39 -3.07626 -0.00004 0.00000 -0.00211 -0.00211 -3.07837 D40 1.64485 0.00005 0.00000 -0.00141 -0.00141 1.64344 D41 -2.92101 -0.00013 0.00000 -0.00204 -0.00204 -2.92305 D42 -0.31807 0.00000 0.00000 -0.00100 -0.00100 -0.31907 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.003481 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy= 3.251644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684920 -2.721324 0.237427 2 6 0 -1.427652 -1.555259 0.065691 3 6 0 -0.888500 -0.412656 -0.523718 4 6 0 0.700115 0.189213 0.865758 5 6 0 0.639358 -0.772143 1.873592 6 6 0 0.909310 -2.117328 1.631814 7 1 0 -1.125285 -3.569831 0.754808 8 1 0 -2.298196 -1.419731 0.709633 9 1 0 0.037056 -0.534988 2.752152 10 1 0 1.666404 -2.377594 0.896713 11 1 0 0.793076 -2.843033 2.432695 12 1 0 0.055894 -2.987758 -0.511913 13 1 0 -1.486576 0.492847 -0.587475 14 1 0 -0.164464 -0.528424 -1.326091 15 1 0 1.446803 0.082027 0.083197 16 1 0 0.427709 1.218101 1.086847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393145 0.000000 3 C 2.439413 1.394141 0.000000 4 C 3.283953 2.865429 2.194673 0.000000 5 C 2.868807 2.855575 2.865429 1.394141 0.000000 6 C 2.202430 2.868807 3.283953 2.439413 1.393145 7 H 1.087000 2.150537 3.414447 4.180288 3.491805 8 H 2.125978 1.091273 2.126640 3.406310 3.225429 9 H 3.409568 3.225429 3.406310 2.126640 1.091273 10 H 2.466076 3.307569 3.522235 2.742840 2.141632 11 H 2.649242 3.491805 4.180288 3.414447 2.150537 12 H 1.086877 2.141632 2.742840 3.522235 3.307569 13 H 3.413797 2.150543 1.087058 2.643046 3.489506 14 H 2.743041 2.141749 1.086937 2.463067 3.308096 15 H 3.525167 3.308096 2.463067 1.086937 2.141749 16 H 4.180733 3.489506 2.643046 1.087058 2.150543 6 7 8 9 10 6 C 0.000000 7 H 2.649242 0.000000 8 H 3.409568 2.449630 0.000000 9 H 2.125978 3.814537 3.226152 0.000000 10 H 1.086877 3.038930 4.082958 3.081010 0.000000 11 H 1.087000 2.650217 3.814537 2.449630 1.827177 12 H 2.466076 1.827177 3.081010 4.082958 2.224920 13 H 4.180733 4.293903 2.449321 3.811956 4.514812 14 H 3.525167 3.808343 3.080814 4.083223 3.422333 15 H 2.743041 4.516942 4.083223 3.080814 2.599955 16 H 3.413797 5.044436 3.811956 2.449321 3.807825 11 12 13 14 15 11 H 0.000000 12 H 3.038930 0.000000 13 H 5.044436 3.807825 0.000000 14 H 4.516942 2.599955 1.826616 0.000000 15 H 3.808343 3.422333 3.036986 2.225965 0.000000 16 H 4.293903 4.514812 2.644586 3.036986 1.826616 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 -0.370831 1.175370 1.101215 2 6 0 -0.370831 -0.178958 1.427788 3 6 0 0.689639 -1.021475 1.097336 4 6 0 0.689639 -1.021475 -1.097336 5 6 0 -0.370831 -0.178958 -1.427788 6 6 0 -0.370831 1.175370 -1.101215 7 1 0 -1.243176 1.784019 1.325108 8 1 0 -1.339197 -0.646730 1.613076 9 1 0 -1.339197 -0.646730 -1.613076 10 1 0 0.570410 1.718731 -1.112460 11 1 0 -1.243176 1.784019 -1.325108 12 1 0 0.570410 1.718731 1.112460 13 1 0 0.623434 -2.082939 1.322293 14 1 0 1.700662 -0.622700 1.112983 15 1 0 1.700662 -0.622700 -1.112983 16 1 0 0.623434 -2.082939 -1.322293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442880 3.5806850 2.2864472 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 225.3084819414 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000225 Ang= -0.03 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) = -234.543076536 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.000615153 -0.000046867 -0.000404025 2 6 0.000135636 -0.000309405 0.000231284 3 6 0.000135921 0.000276180 -0.000003233 4 6 -0.000113199 0.000181797 -0.000221124 5 6 -0.000095646 -0.000397029 0.000028995 6 6 0.000418398 0.000344708 0.000499966 7 1 -0.000064725 -0.000011003 -0.000040041 8 1 0.000097239 -0.000017367 -0.000030557 9 1 0.000030243 -0.000042750 -0.000089155 10 1 -0.000083296 -0.000002299 -0.000083993 11 1 0.000044170 0.000030253 0.000055203 12 1 0.000081889 0.000060284 0.000060485 13 1 -0.000049173 -0.000024652 -0.000049798 14 1 0.000056674 -0.000011159 0.000041982 15 1 -0.000036764 -0.000046560 -0.000039743 16 1 0.000057786 0.000015871 0.000043754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615153 RMS 0.000187909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480703 RMS 0.000086341 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 --- -0.08149 0.00575 0.00584 0.01394 0.01988 Eigenvalues --- 0.02501 0.02981 0.04025 0.05200 0.05807 Eigenvalues --- 0.06242 0.06328 0.06444 0.06603 0.06649 Eigenvalues --- 0.07791 0.07902 0.08205 0.08318 0.08756 Eigenvalues --- 0.09237 0.09738 0.14836 0.14946 0.14952 Eigenvalues --- 0.15944 0.19309 0.29982 0.34415 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34450 0.34597 0.37624 0.38690 0.39431 Eigenvalues --- 0.40828 0.463061000.000001000.000001000.00000 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 0.62447 -0.51375 -0.18457 0.18457 0.16188 D38 R13 R1 A1 A25 1 -0.16188 -0.12413 -0.12413 -0.12281 -0.12281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05287 -0.12413 0.00061 -0.08149 2 R2 -0.58482 0.62447 0.00000 0.00575 3 R3 0.00408 -0.00051 0.00006 0.00584 4 R4 0.00299 -0.00186 0.00000 0.01394 5 R5 -0.05299 0.12025 0.00000 0.01988 6 R6 0.00000 -0.01236 -0.00005 0.02501 7 R7 0.58337 -0.51375 0.00003 0.02981 8 R8 -0.00412 0.00290 0.00000 0.04025 9 R9 -0.00303 0.00185 0.00000 0.05200 10 R10 -0.05299 0.12025 -0.00007 0.05807 11 R11 -0.00303 0.00185 -0.00008 0.06242 12 R12 -0.00412 0.00290 0.00000 0.06328 13 R13 0.05287 -0.12413 0.00000 0.06444 14 R14 0.00000 -0.01236 0.00000 0.06603 15 R15 0.00299 -0.00186 0.00011 0.06649 16 R16 0.00408 -0.00051 0.00000 0.07791 17 A1 0.10980 -0.12281 -0.00003 0.07902 18 A2 -0.04597 0.05331 0.00005 0.08205 19 A3 -0.01373 0.01933 0.00000 0.08318 20 A4 0.04350 0.02751 0.00000 0.08756 21 A5 -0.00073 -0.09550 -0.00011 0.09237 22 A6 -0.02081 0.02527 0.00007 0.09738 23 A7 -0.00008 0.03014 0.00009 0.14836 24 A8 -0.00636 -0.01978 0.00000 0.14946 25 A9 0.00626 -0.01664 0.00001 0.14952 26 A10 -0.10867 0.07704 0.00000 0.15944 27 A11 0.04630 -0.04828 0.00000 0.19309 28 A12 0.01442 0.00196 0.00019 0.29982 29 A13 -0.04374 -0.03077 0.00003 0.34415 30 A14 -0.00048 0.05804 0.00000 0.34437 31 A15 0.02116 -0.00669 0.00000 0.34437 32 A16 -0.10867 0.07704 0.00001 0.34438 33 A17 -0.00048 0.05804 0.00000 0.34441 34 A18 -0.04374 -0.03077 0.00000 0.34441 35 A19 0.01442 0.00196 0.00001 0.34445 36 A20 0.04630 -0.04828 0.00001 0.34450 37 A21 0.02116 -0.00669 0.00000 0.34597 38 A22 -0.00008 0.03014 -0.00036 0.37624 39 A23 0.00626 -0.01664 0.00000 0.38690 40 A24 -0.00636 -0.01978 -0.00015 0.39431 41 A25 0.10980 -0.12281 0.00000 0.40828 42 A26 -0.00073 -0.09550 -0.00020 0.46306 43 A27 0.04350 0.02751 0.000001000.00000 44 A28 -0.01373 0.01933 0.000001000.00000 45 A29 -0.04597 0.05331 0.000001000.00000 46 A30 -0.02081 0.02527 0.000001000.00000 47 D1 0.05308 -0.01820 0.000001000.00000 48 D2 0.05233 0.00448 0.000001000.00000 49 D3 0.16361 -0.04535 0.000001000.00000 50 D4 0.16286 -0.02266 0.000001000.00000 51 D5 -0.00679 0.16188 0.000001000.00000 52 D6 -0.00755 0.18457 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00211 0.02562 0.000001000.00000 55 D9 0.01467 0.01928 0.000001000.00000 56 D10 -0.01467 -0.01928 0.000001000.00000 57 D11 -0.01678 0.00634 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00211 -0.02562 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01678 -0.00634 0.000001000.00000 62 D16 0.05543 -0.08104 0.000001000.00000 63 D17 0.16515 -0.07355 0.000001000.00000 64 D18 -0.00497 0.03440 0.000001000.00000 65 D19 0.05358 -0.10437 0.000001000.00000 66 D20 0.16330 -0.09688 0.000001000.00000 67 D21 -0.00682 0.01107 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00225 0.03101 0.000001000.00000 70 D24 0.01437 0.03454 0.000001000.00000 71 D25 -0.01437 -0.03454 0.000001000.00000 72 D26 -0.01662 -0.00353 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00225 -0.03101 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01662 0.00353 0.000001000.00000 77 D31 -0.05543 0.08104 0.000001000.00000 78 D32 -0.05358 0.10437 0.000001000.00000 79 D33 0.00497 -0.03440 0.000001000.00000 80 D34 0.00682 -0.01107 0.000001000.00000 81 D35 -0.16515 0.07355 0.000001000.00000 82 D36 -0.16330 0.09688 0.000001000.00000 83 D37 -0.05308 0.01820 0.000001000.00000 84 D38 0.00679 -0.16188 0.000001000.00000 85 D39 -0.16361 0.04535 0.000001000.00000 86 D40 -0.05233 -0.00448 0.000001000.00000 87 D41 0.00755 -0.18457 0.000001000.00000 88 D42 -0.16286 0.02266 0.000001000.00000 RFO step: Lambda0=4.506954534D-06 Lambda=-1.97696113D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077303 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 8.80D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 -0.00025 0.00000 0.00046 0.00046 2.63313 R2 4.16199 0.00048 0.00000 -0.00213 -0.00213 4.15986 R3 2.05413 0.00002 0.00000 0.00001 0.00001 2.05415 R4 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R5 2.63454 0.00021 0.00000 -0.00077 -0.00077 2.63377 R6 2.06221 -0.00010 0.00000 -0.00009 -0.00009 2.06212 R7 4.14733 -0.00017 0.00000 0.00793 0.00793 4.15526 R8 2.05424 0.00001 0.00000 -0.00006 -0.00006 2.05418 R9 2.05401 0.00001 0.00000 -0.00006 -0.00006 2.05396 R10 2.63454 0.00021 0.00000 -0.00077 -0.00077 2.63377 R11 2.05401 0.00001 0.00000 -0.00006 -0.00006 2.05396 R12 2.05424 0.00001 0.00000 -0.00006 -0.00006 2.05418 R13 2.63266 -0.00025 0.00000 0.00046 0.00046 2.63313 R14 2.06221 -0.00010 0.00000 -0.00009 -0.00009 2.06212 R15 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R16 2.05413 0.00002 0.00000 0.00001 0.00001 2.05415 A1 1.80741 -0.00007 0.00000 0.00018 0.00018 1.80759 A2 2.08984 -0.00002 0.00000 -0.00033 -0.00033 2.08951 A3 2.07553 0.00002 0.00000 -0.00018 -0.00018 2.07535 A4 1.77826 0.00010 0.00000 0.00017 0.00017 1.77842 A5 1.58114 -0.00007 0.00000 0.00068 0.00068 1.58183 A6 1.99647 0.00002 0.00000 0.00000 0.00000 1.99647 A7 2.13167 0.00013 0.00000 0.00021 0.00021 2.13188 A8 2.04486 -0.00007 0.00000 0.00008 0.00008 2.04494 A9 2.04451 -0.00005 0.00000 0.00022 0.00022 2.04473 A10 1.81010 0.00001 0.00000 -0.00167 -0.00167 1.80843 A11 2.08831 -0.00002 0.00000 0.00099 0.00098 2.08929 A12 2.07420 0.00000 0.00000 0.00048 0.00048 2.07467 A13 1.77924 0.00004 0.00000 -0.00088 -0.00088 1.77837 A14 1.58519 -0.00004 0.00000 -0.00191 -0.00191 1.58328 A15 1.99535 0.00001 0.00000 0.00086 0.00085 1.99620 A16 1.81010 0.00001 0.00000 -0.00167 -0.00167 1.80843 A17 1.58519 -0.00004 0.00000 -0.00191 -0.00191 1.58328 A18 1.77924 0.00004 0.00000 -0.00088 -0.00088 1.77837 A19 2.07420 0.00000 0.00000 0.00048 0.00048 2.07467 A20 2.08831 -0.00002 0.00000 0.00099 0.00098 2.08929 A21 1.99535 0.00001 0.00000 0.00086 0.00085 1.99620 A22 2.13167 0.00013 0.00000 0.00021 0.00021 2.13188 A23 2.04451 -0.00005 0.00000 0.00022 0.00022 2.04473 A24 2.04486 -0.00007 0.00000 0.00008 0.00008 2.04494 A25 1.80741 -0.00007 0.00000 0.00018 0.00018 1.80759 A26 1.58114 -0.00007 0.00000 0.00068 0.00068 1.58183 A27 1.77826 0.00010 0.00000 0.00017 0.00017 1.77842 A28 2.07553 0.00002 0.00000 -0.00018 -0.00018 2.07535 A29 2.08984 -0.00002 0.00000 -0.00033 -0.00033 2.08951 A30 1.99647 0.00002 0.00000 0.00000 0.00000 1.99647 D1 1.11586 -0.00003 0.00000 0.00193 0.00193 1.11778 D2 -1.64344 -0.00007 0.00000 0.00037 0.00037 -1.64308 D3 3.07837 0.00004 0.00000 0.00210 0.00210 3.08047 D4 0.31907 0.00001 0.00000 0.00054 0.00054 0.31961 D5 -0.60083 0.00009 0.00000 0.00107 0.00107 -0.59977 D6 2.92305 0.00005 0.00000 -0.00049 -0.00049 2.92256 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09434 0.00001 0.00000 -0.00003 -0.00003 -2.09437 D9 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17977 D10 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17977 D11 2.00885 0.00001 0.00000 0.00018 0.00018 2.00904 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09434 -0.00001 0.00000 0.00003 0.00003 2.09437 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00885 -0.00001 0.00000 -0.00018 -0.00018 -2.00904 D16 -1.11719 -0.00001 0.00000 -0.00101 -0.00101 -1.11820 D17 -3.08211 -0.00006 0.00000 0.00080 0.00080 -3.08131 D18 0.60547 -0.00005 0.00000 -0.00411 -0.00411 0.60136 D19 1.64218 0.00002 0.00000 0.00052 0.00052 1.64270 D20 -0.32274 -0.00003 0.00000 0.00233 0.00233 -0.32041 D21 -2.91834 -0.00003 0.00000 -0.00258 -0.00258 -2.92093 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09454 -0.00001 0.00000 -0.00032 -0.00031 2.09422 D24 -2.17987 0.00000 0.00000 0.00001 0.00001 -2.17986 D25 2.17987 0.00000 0.00000 -0.00001 -0.00001 2.17986 D26 -2.00878 -0.00001 0.00000 -0.00032 -0.00032 -2.00910 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09454 0.00001 0.00000 0.00032 0.00031 -2.09422 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00878 0.00001 0.00000 0.00032 0.00032 2.00910 D31 1.11719 0.00001 0.00000 0.00101 0.00101 1.11820 D32 -1.64218 -0.00002 0.00000 -0.00052 -0.00052 -1.64270 D33 -0.60547 0.00005 0.00000 0.00411 0.00411 -0.60136 D34 2.91834 0.00003 0.00000 0.00258 0.00258 2.92093 D35 3.08211 0.00006 0.00000 -0.00080 -0.00080 3.08131 D36 0.32274 0.00003 0.00000 -0.00233 -0.00233 0.32041 D37 -1.11586 0.00003 0.00000 -0.00193 -0.00193 -1.11778 D38 0.60083 -0.00009 0.00000 -0.00107 -0.00107 0.59977 D39 -3.07837 -0.00004 0.00000 -0.00210 -0.00210 -3.08047 D40 1.64344 0.00007 0.00000 -0.00037 -0.00037 1.64308 D41 -2.92305 -0.00005 0.00000 0.00049 0.00049 -2.92256 D42 -0.31907 -0.00001 0.00000 -0.00054 -0.00054 -0.31961 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy= 1.265554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684446 -2.721159 0.237703 2 6 0 -1.427680 -1.555106 0.066071 3 6 0 -0.890005 -0.413204 -0.525076 4 6 0 0.701649 0.189817 0.867057 5 6 0 0.638950 -0.772134 1.873641 6 6 0 0.908969 -2.117472 1.631377 7 1 0 -1.124890 -3.569733 0.754921 8 1 0 -2.298023 -1.419679 0.710230 9 1 0 0.036480 -0.535220 2.752094 10 1 0 1.666585 -2.377283 0.896654 11 1 0 0.792914 -2.843146 2.432320 12 1 0 0.055816 -2.987545 -0.512199 13 1 0 -1.487337 0.492778 -0.588405 14 1 0 -0.164389 -0.528963 -1.325981 15 1 0 1.446913 0.081501 0.083338 16 1 0 0.428626 1.218668 1.087384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393390 0.000000 3 C 2.439415 1.393733 0.000000 4 C 3.284985 2.867120 2.198871 0.000000 5 C 2.868164 2.855050 2.867120 1.393733 0.000000 6 C 2.201303 2.868164 3.284985 2.439415 1.393390 7 H 1.087007 2.150563 3.414271 4.181272 3.491307 8 H 2.126209 1.091228 2.126380 3.407801 3.224693 9 H 3.408845 3.224693 3.407801 2.126380 1.091228 10 H 2.465728 3.307616 3.523503 2.742622 2.141738 11 H 2.648361 3.491307 4.181272 3.414271 2.150563 12 H 1.086877 2.141738 2.742622 3.523503 3.307616 13 H 3.414159 2.150750 1.087023 2.646095 3.490383 14 H 2.742497 2.141654 1.086907 2.464971 3.307879 15 H 3.524403 3.307879 2.464971 1.086907 2.141654 16 H 4.181282 3.490383 2.646095 1.087023 2.150750 6 7 8 9 10 6 C 0.000000 7 H 2.648361 0.000000 8 H 3.408845 2.449688 0.000000 9 H 2.126209 3.813889 3.225116 0.000000 10 H 1.086877 3.038809 4.082876 3.081087 0.000000 11 H 1.087007 2.649447 3.813889 2.449688 1.827184 12 H 2.465728 1.827184 3.081087 4.082876 2.225278 13 H 4.181282 4.294170 2.449726 3.812838 4.515515 14 H 3.524403 3.807755 3.080897 4.083023 3.421821 15 H 2.742497 4.516271 4.083023 3.080897 2.599106 16 H 3.414159 5.045069 3.812838 2.449726 3.807858 11 12 13 14 15 11 H 0.000000 12 H 3.038809 0.000000 13 H 5.045069 3.807858 0.000000 14 H 4.516271 2.599106 1.827065 0.000000 15 H 3.807755 3.421821 3.038126 2.226014 0.000000 16 H 4.294170 4.515515 2.646904 3.038126 1.827065 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 0.177109 1.219700 1.100651 2 6 0 -0.412028 0.000025 1.427525 3 6 0 0.177109 -1.219715 1.099435 4 6 0 0.177109 -1.219715 -1.099435 5 6 0 -0.412028 0.000025 -1.427525 6 6 0 0.177109 1.219700 -1.100651 7 1 0 -0.343854 2.147047 1.324723 8 1 0 -1.487454 -0.000114 1.612558 9 1 0 -1.487454 -0.000114 -1.612558 10 1 0 1.260978 1.299617 -1.112639 11 1 0 -0.343854 2.147047 -1.324723 12 1 0 1.260978 1.299617 1.112639 13 1 0 -0.343805 -2.147122 1.323452 14 1 0 1.260999 -1.299490 1.113007 15 1 0 1.260999 -1.299490 -1.113007 16 1 0 -0.343805 -2.147122 -1.323452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439866 3.5788043 2.2857988 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 225.2882622511 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974826 0.000000 0.000000 0.222967 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) = -234.543075610 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000331912 -0.000069940 -0.000154123 2 6 0.000090421 -0.000072030 0.000025303 3 6 -0.000066199 0.000063855 -0.000041921 4 6 0.000016244 0.000095090 0.000030187 5 6 0.000001073 -0.000105881 -0.000052845 6 6 0.000184935 0.000125875 0.000297935 7 1 -0.000048293 -0.000013279 -0.000044514 8 1 0.000077066 -0.000014127 -0.000017399 9 1 0.000017863 -0.000036557 -0.000069181 10 1 -0.000045549 0.000007544 -0.000050402 11 1 0.000048386 0.000023349 0.000040046 12 1 0.000045384 0.000041995 0.000029132 13 1 -0.000059737 -0.000040829 -0.000053838 14 1 0.000043996 0.000009914 0.000039334 15 1 -0.000042097 -0.000022703 -0.000035967 16 1 0.000068419 0.000007724 0.000058253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331912 RMS 0.000089058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276095 RMS 0.000051352 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 --- -0.06262 -0.00560 0.00575 0.01395 0.01987 Eigenvalues --- 0.02471 0.03078 0.04022 0.05198 0.05775 Eigenvalues --- 0.06175 0.06332 0.06442 0.06573 0.06596 Eigenvalues --- 0.07791 0.07893 0.08190 0.08317 0.08755 Eigenvalues --- 0.09195 0.09767 0.14773 0.14954 0.14956 Eigenvalues --- 0.15932 0.19303 0.29868 0.34416 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34455 0.34597 0.37441 0.38691 0.39441 Eigenvalues --- 0.40827 0.462991000.000001000.000001000.00000 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 0.63516 -0.46211 -0.20382 0.20382 0.19806 D38 A25 A1 R13 R1 1 -0.19806 -0.13156 -0.13156 -0.11961 -0.11961 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 -0.11961 0.00021 -0.06262 2 R2 -0.58428 0.63516 0.00010 -0.00560 3 R3 0.00409 -0.00176 0.00000 0.00575 4 R4 0.00301 -0.00285 0.00000 0.01395 5 R5 -0.05296 0.11365 0.00000 0.01987 6 R6 0.00000 -0.00829 0.00002 0.02471 7 R7 0.58386 -0.46211 0.00000 0.03078 8 R8 -0.00410 0.00220 0.00000 0.04022 9 R9 -0.00302 0.00097 0.00000 0.05198 10 R10 -0.05296 0.11365 -0.00001 0.05775 11 R11 -0.00302 0.00097 -0.00007 0.06175 12 R12 -0.00410 0.00220 0.00000 0.06332 13 R13 0.05292 -0.11961 0.00000 0.06442 14 R14 0.00000 -0.00829 0.00004 0.06573 15 R15 0.00301 -0.00285 0.00000 0.06596 16 R16 0.00409 -0.00176 0.00000 0.07791 17 A1 0.10939 -0.13156 -0.00002 0.07893 18 A2 -0.04598 0.06005 0.00004 0.08190 19 A3 -0.01385 0.01910 0.00000 0.08317 20 A4 0.04356 0.02079 0.00000 0.08755 21 A5 -0.00029 -0.09489 -0.00007 0.09195 22 A6 -0.02086 0.02662 -0.00002 0.09767 23 A7 -0.00002 0.02329 0.00012 0.14773 24 A8 -0.00635 -0.01152 0.00000 0.14954 25 A9 0.00632 -0.01266 0.00001 0.14956 26 A10 -0.10907 0.06137 0.00000 0.15932 27 A11 0.04606 -0.03843 0.00000 0.19303 28 A12 0.01406 0.00856 0.00021 0.29868 29 A13 -0.04362 -0.06298 0.00000 0.34416 30 A14 -0.00007 0.06245 0.00000 0.34437 31 A15 0.02097 0.00043 0.00000 0.34437 32 A16 -0.10907 0.06137 0.00000 0.34438 33 A17 -0.00007 0.06245 0.00000 0.34441 34 A18 -0.04362 -0.06298 0.00000 0.34441 35 A19 0.01406 0.00856 0.00001 0.34444 36 A20 0.04606 -0.03843 0.00000 0.34455 37 A21 0.02097 0.00043 0.00000 0.34597 38 A22 -0.00002 0.02329 -0.00021 0.37441 39 A23 0.00632 -0.01266 0.00000 0.38691 40 A24 -0.00635 -0.01152 0.00005 0.39441 41 A25 0.10939 -0.13156 0.00000 0.40827 42 A26 -0.00029 -0.09489 -0.00023 0.46299 43 A27 0.04356 0.02079 0.000001000.00000 44 A28 -0.01385 0.01910 0.000001000.00000 45 A29 -0.04598 0.06005 0.000001000.00000 46 A30 -0.02086 0.02662 0.000001000.00000 47 D1 0.05394 0.01344 0.000001000.00000 48 D2 0.05280 0.01920 0.000001000.00000 49 D3 0.16420 -0.02502 0.000001000.00000 50 D4 0.16306 -0.01926 0.000001000.00000 51 D5 -0.00617 0.19806 0.000001000.00000 52 D6 -0.00731 0.20382 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00215 0.02719 0.000001000.00000 55 D9 0.01454 0.02008 0.000001000.00000 56 D10 -0.01454 -0.02008 0.000001000.00000 57 D11 -0.01669 0.00711 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00215 -0.02719 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01669 -0.00711 0.000001000.00000 62 D16 0.05462 -0.10931 0.000001000.00000 63 D17 0.16466 -0.05519 0.000001000.00000 64 D18 -0.00563 0.00412 0.000001000.00000 65 D19 0.05315 -0.11483 0.000001000.00000 66 D20 0.16320 -0.06071 0.000001000.00000 67 D21 -0.00709 -0.00140 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00221 0.03628 0.000001000.00000 70 D24 0.01443 0.04452 0.000001000.00000 71 D25 -0.01443 -0.04452 0.000001000.00000 72 D26 -0.01663 -0.00824 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00221 -0.03628 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01663 0.00824 0.000001000.00000 77 D31 -0.05462 0.10931 0.000001000.00000 78 D32 -0.05315 0.11483 0.000001000.00000 79 D33 0.00563 -0.00412 0.000001000.00000 80 D34 0.00709 0.00140 0.000001000.00000 81 D35 -0.16466 0.05519 0.000001000.00000 82 D36 -0.16320 0.06071 0.000001000.00000 83 D37 -0.05394 -0.01344 0.000001000.00000 84 D38 0.00617 -0.19806 0.000001000.00000 85 D39 -0.16420 0.02502 0.000001000.00000 86 D40 -0.05280 -0.01920 0.000001000.00000 87 D41 0.00731 -0.20382 0.000001000.00000 88 D42 -0.16306 0.01926 0.000001000.00000 RFO step: Lambda0=7.235218504D-07 Lambda=-5.60595844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.02887405 RMS(Int)= 0.00570013 Iteration 2 RMS(Cart)= 0.00775618 RMS(Int)= 0.00114766 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00114764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114764 ClnCor: largest displacement from symmetrization is 2.30D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00010 0.00000 0.00227 0.00230 2.63543 R2 4.15986 0.00028 0.00000 0.05970 0.05986 4.21971 R3 2.05415 0.00001 0.00000 -0.00061 -0.00061 2.05354 R4 2.05390 0.00000 0.00000 -0.00103 -0.00103 2.05287 R5 2.63377 0.00004 0.00000 -0.01864 -0.01867 2.61511 R6 2.06212 -0.00007 0.00000 -0.00351 -0.00351 2.05862 R7 4.15526 0.00007 0.00000 0.25184 0.25169 4.40695 R8 2.05418 0.00000 0.00000 -0.00292 -0.00292 2.05126 R9 2.05396 0.00000 0.00000 -0.00289 -0.00289 2.05107 R10 2.63377 0.00004 0.00000 -0.01864 -0.01867 2.61511 R11 2.05396 0.00000 0.00000 -0.00289 -0.00289 2.05107 R12 2.05418 0.00000 0.00000 -0.00292 -0.00292 2.05126 R13 2.63313 -0.00010 0.00000 0.00227 0.00230 2.63543 R14 2.06212 -0.00007 0.00000 -0.00351 -0.00351 2.05862 R15 2.05390 0.00000 0.00000 -0.00103 -0.00103 2.05287 R16 2.05415 0.00001 0.00000 -0.00061 -0.00061 2.05354 A1 1.80759 -0.00003 0.00000 -0.01813 -0.01820 1.78939 A2 2.08951 -0.00001 0.00000 0.00937 0.00940 2.09891 A3 2.07535 0.00000 0.00000 -0.00925 -0.00944 2.06590 A4 1.77842 0.00008 0.00000 0.00837 0.00846 1.78688 A5 1.58183 -0.00005 0.00000 -0.00698 -0.00718 1.57465 A6 1.99647 0.00001 0.00000 0.00845 0.00846 2.00493 A7 2.13188 0.00012 0.00000 0.01419 0.01392 2.14580 A8 2.04494 -0.00007 0.00000 -0.00473 -0.00482 2.04012 A9 2.04473 -0.00005 0.00000 0.00012 0.00005 2.04478 A10 1.80843 0.00000 0.00000 -0.05374 -0.05386 1.75457 A11 2.08929 -0.00003 0.00000 0.01895 0.01460 2.10389 A12 2.07467 0.00002 0.00000 0.03057 0.02641 2.10108 A13 1.77837 0.00008 0.00000 -0.04546 -0.04500 1.73337 A14 1.58328 -0.00005 0.00000 -0.04910 -0.04803 1.53525 A15 1.99620 0.00001 0.00000 0.02846 0.02454 2.02074 A16 1.80843 0.00000 0.00000 -0.05374 -0.05386 1.75457 A17 1.58328 -0.00005 0.00000 -0.04910 -0.04803 1.53525 A18 1.77837 0.00008 0.00000 -0.04546 -0.04500 1.73337 A19 2.07467 0.00002 0.00000 0.03057 0.02641 2.10108 A20 2.08929 -0.00003 0.00000 0.01895 0.01460 2.10389 A21 1.99620 0.00001 0.00000 0.02846 0.02454 2.02074 A22 2.13188 0.00012 0.00000 0.01419 0.01392 2.14580 A23 2.04473 -0.00005 0.00000 0.00012 0.00005 2.04478 A24 2.04494 -0.00007 0.00000 -0.00473 -0.00482 2.04012 A25 1.80759 -0.00003 0.00000 -0.01813 -0.01820 1.78939 A26 1.58183 -0.00005 0.00000 -0.00698 -0.00718 1.57465 A27 1.77842 0.00008 0.00000 0.00837 0.00846 1.78688 A28 2.07535 0.00000 0.00000 -0.00925 -0.00944 2.06590 A29 2.08951 -0.00001 0.00000 0.00937 0.00940 2.09891 A30 1.99647 0.00001 0.00000 0.00845 0.00846 2.00493 D1 1.11778 -0.00004 0.00000 0.07724 0.07719 1.19498 D2 -1.64308 -0.00005 0.00000 0.04903 0.04909 -1.59399 D3 3.08047 0.00003 0.00000 0.07938 0.07929 -3.12342 D4 0.31961 0.00002 0.00000 0.05118 0.05119 0.37080 D5 -0.59977 0.00004 0.00000 0.09931 0.09919 -0.50058 D6 2.92256 0.00003 0.00000 0.07111 0.07109 2.99365 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09437 0.00002 0.00000 0.01437 0.01428 -2.08010 D9 2.17977 0.00001 0.00000 0.00641 0.00638 2.18615 D10 -2.17977 -0.00001 0.00000 -0.00641 -0.00638 -2.18615 D11 2.00904 0.00001 0.00000 0.00796 0.00790 2.01694 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09437 -0.00002 0.00000 -0.01437 -0.01428 2.08010 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00904 -0.00001 0.00000 -0.00796 -0.00790 -2.01694 D16 -1.11820 0.00003 0.00000 -0.05955 -0.05923 -1.17743 D17 -3.08131 -0.00005 0.00000 0.02661 0.02751 -3.05380 D18 0.60136 -0.00003 0.00000 -0.13978 -0.14087 0.46049 D19 1.64270 0.00003 0.00000 -0.03234 -0.03205 1.61066 D20 -0.32041 -0.00004 0.00000 0.05381 0.05469 -0.26571 D21 -2.92093 -0.00003 0.00000 -0.11257 -0.11368 -3.03461 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09422 0.00000 0.00000 0.00944 0.00962 2.10384 D24 -2.17986 0.00001 0.00000 0.02188 0.02154 -2.15832 D25 2.17986 -0.00001 0.00000 -0.02188 -0.02154 2.15832 D26 -2.00910 0.00000 0.00000 -0.01244 -0.01192 -2.02102 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09422 0.00000 0.00000 -0.00944 -0.00962 -2.10384 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00910 0.00000 0.00000 0.01244 0.01192 2.02102 D31 1.11820 -0.00003 0.00000 0.05955 0.05923 1.17743 D32 -1.64270 -0.00003 0.00000 0.03234 0.03205 -1.61066 D33 -0.60136 0.00003 0.00000 0.13978 0.14087 -0.46049 D34 2.92093 0.00003 0.00000 0.11257 0.11368 3.03461 D35 3.08131 0.00005 0.00000 -0.02661 -0.02751 3.05380 D36 0.32041 0.00004 0.00000 -0.05381 -0.05469 0.26571 D37 -1.11778 0.00004 0.00000 -0.07724 -0.07719 -1.19498 D38 0.59977 -0.00004 0.00000 -0.09931 -0.09919 0.50058 D39 -3.08047 -0.00003 0.00000 -0.07938 -0.07929 3.12342 D40 1.64308 0.00005 0.00000 -0.04903 -0.04909 1.59399 D41 -2.92256 -0.00003 0.00000 -0.07111 -0.07109 -2.99365 D42 -0.31961 -0.00002 0.00000 -0.05118 -0.05119 -0.37080 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.109016 0.001800 NO RMS Displacement 0.030056 0.001200 NO Predicted change in Energy=-6.988654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696797 -2.728508 0.229993 2 6 0 -1.427737 -1.550591 0.077769 3 6 0 -0.930887 -0.435449 -0.573884 4 6 0 0.757175 0.204097 0.902572 5 6 0 0.626439 -0.772338 1.874445 6 6 0 0.919545 -2.116134 1.643720 7 1 0 -1.136361 -3.584306 0.735243 8 1 0 -2.261905 -1.396553 0.761265 9 1 0 -0.021209 -0.547634 2.721081 10 1 0 1.670396 -2.359889 0.897448 11 1 0 0.817285 -2.844140 2.443993 12 1 0 0.048000 -2.974557 -0.521574 13 1 0 -1.500867 0.487981 -0.599718 14 1 0 -0.168356 -0.541070 -1.339024 15 1 0 1.463864 0.077320 0.088591 16 1 0 0.441548 1.223892 1.099207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394609 0.000000 3 C 2.441134 1.383855 0.000000 4 C 3.341642 2.921143 2.332058 0.000000 5 C 2.877807 2.837844 2.921143 1.383855 0.000000 6 C 2.232977 2.877807 3.341642 2.441134 1.394609 7 H 1.086685 2.157120 3.416334 4.238570 3.508904 8 H 2.122715 1.089372 2.116118 3.420073 3.157744 9 H 3.379075 3.157744 3.420073 2.116118 1.089372 10 H 2.486961 3.305339 3.554569 2.721768 2.136513 11 H 2.684699 3.508904 4.238570 3.416334 2.157120 12 H 1.086331 2.136513 2.721768 3.554569 3.305339 13 H 3.417711 2.149445 1.085481 2.726944 3.497902 14 H 2.743347 2.147668 1.085379 2.537053 3.318368 15 H 3.544167 3.318368 2.537053 1.085379 2.147668 16 H 4.203906 3.497902 2.726944 1.085481 2.149445 6 7 8 9 10 6 C 0.000000 7 H 2.684699 0.000000 8 H 3.379075 2.460445 0.000000 9 H 2.122715 3.795852 3.095523 0.000000 10 H 1.086331 3.066495 4.050871 3.077570 0.000000 11 H 1.086685 2.698964 3.795852 2.460445 1.831419 12 H 2.486961 1.831419 3.077570 4.050871 2.241340 13 H 4.203906 4.300989 2.446001 3.780158 4.517608 14 H 3.544167 3.808006 3.086424 4.062776 3.419199 15 H 2.743347 4.537272 4.062776 3.086424 2.576217 16 H 3.417711 5.073562 3.780158 2.446001 3.793977 11 12 13 14 15 11 H 0.000000 12 H 3.066495 0.000000 13 H 5.073562 3.793977 0.000000 14 H 4.537272 2.576217 1.838778 0.000000 15 H 3.808006 3.419199 3.071163 2.254913 0.000000 16 H 4.300989 4.517608 2.683447 3.071163 1.838778 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 0.181547 1.221178 1.116488 2 6 0 -0.421041 0.000377 1.418922 3 6 0 0.181547 -1.219453 1.166029 4 6 0 0.181547 -1.219453 -1.166029 5 6 0 -0.421041 0.000377 -1.418922 6 6 0 0.181547 1.221178 -1.116488 7 1 0 -0.324458 2.154215 1.349482 8 1 0 -1.502764 0.003385 1.547761 9 1 0 -1.502764 0.003385 -1.547761 10 1 0 1.266469 1.276325 -1.120670 11 1 0 -0.324458 2.154215 -1.349482 12 1 0 1.266469 1.276325 1.120670 13 1 0 -0.354819 -2.146659 1.341724 14 1 0 1.263254 -1.299881 1.127457 15 1 0 1.263254 -1.299881 -1.127457 16 1 0 -0.354819 -2.146659 -1.341724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4288660 3.4760671 2.2471094 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 224.2126253040 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001415 Ang= 0.16 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.542573677 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.007612623 -0.000274998 0.004025115 2 6 -0.000927222 0.004058579 -0.002801174 3 6 -0.001841286 -0.001807356 0.002904271 4 6 -0.001856146 -0.001812986 0.002891274 5 6 0.001000539 0.004788939 -0.001115066 6 6 -0.003944868 -0.004653715 -0.006083598 7 1 0.000399643 0.000510284 0.000711679 8 1 -0.002407078 -0.000198372 -0.001097623 9 1 0.001200139 0.001168272 0.002057415 10 1 0.001647787 -0.000560154 0.001238894 11 1 -0.000874038 0.000027732 -0.000402341 12 1 -0.000992088 -0.001560308 -0.001070063 13 1 -0.000415960 0.000016771 -0.001029207 14 1 -0.000792253 -0.000503498 -0.001086392 15 1 0.001233605 0.000264027 0.000685516 16 1 0.000956603 0.000536785 0.000171299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007612623 RMS 0.002330252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502893 RMS 0.001159539 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 --- -0.04877 0.00572 0.00994 0.01467 0.01971 Eigenvalues --- 0.02407 0.02903 0.03840 0.05102 0.05244 Eigenvalues --- 0.05570 0.06154 0.06316 0.06666 0.06672 Eigenvalues --- 0.07852 0.07957 0.08157 0.08268 0.08791 Eigenvalues --- 0.08804 0.09461 0.14130 0.15097 0.15114 Eigenvalues --- 0.15362 0.19073 0.29398 0.34412 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34456 0.34597 0.36927 0.38762 0.39534 Eigenvalues --- 0.40823 0.458311000.000001000.000001000.00000 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 0.62989 -0.52189 0.16217 -0.16217 -0.12479 D38 R5 R10 R13 R1 1 0.12479 -0.12025 -0.12025 0.11433 0.11433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05459 0.11433 0.00743 -0.04877 2 R2 -0.57384 -0.52189 0.00000 0.00572 3 R3 0.00444 0.00101 -0.00440 0.00994 4 R4 0.00336 0.00390 0.00000 0.01467 5 R5 -0.05183 -0.12025 0.00000 0.01971 6 R6 0.00012 0.00464 -0.00013 0.02407 7 R7 0.59100 0.62989 -0.00022 0.02903 8 R8 -0.00372 -0.00395 0.00000 0.03840 9 R9 -0.00263 -0.00408 0.00000 0.05102 10 R10 -0.05183 -0.12025 0.00218 0.05244 11 R11 -0.00263 -0.00408 0.00009 0.05570 12 R12 -0.00372 -0.00395 0.00000 0.06154 13 R13 0.05459 0.11433 0.00000 0.06316 14 R14 0.00012 0.00464 0.00000 0.06666 15 R15 0.00336 0.00390 -0.00078 0.06672 16 R16 0.00444 0.00101 0.00000 0.07852 17 A1 0.09987 0.10638 -0.00087 0.07957 18 A2 -0.04496 -0.05760 -0.00094 0.08157 19 A3 -0.01285 -0.00658 0.00000 0.08268 20 A4 0.04342 -0.04413 0.00066 0.08791 21 A5 0.01133 0.09739 0.00000 0.08804 22 A6 -0.02059 -0.01308 0.00008 0.09461 23 A7 0.00133 -0.00744 0.00154 0.14130 24 A8 -0.00632 0.00715 0.00000 0.15097 25 A9 0.00770 0.01107 0.00101 0.15114 26 A10 -0.11831 -0.09935 0.00000 0.15362 27 A11 0.03565 0.04495 0.00000 0.19073 28 A12 0.00325 -0.00601 -0.00008 0.29398 29 A13 -0.04027 0.05182 0.00026 0.34412 30 A14 0.01301 -0.09022 0.00000 0.34437 31 A15 0.01482 0.00988 0.00000 0.34437 32 A16 -0.11831 -0.09935 0.00017 0.34438 33 A17 0.01301 -0.09022 0.00000 0.34441 34 A18 -0.04027 0.05182 0.00000 0.34441 35 A19 0.00325 -0.00601 -0.00045 0.34441 36 A20 0.03565 0.04495 0.00053 0.34456 37 A21 0.01482 0.00988 0.00000 0.34597 38 A22 0.00133 -0.00744 0.00321 0.36927 39 A23 0.00770 0.01107 0.00000 0.38762 40 A24 -0.00632 0.00715 0.00449 0.39534 41 A25 0.09987 0.10638 0.00000 0.40823 42 A26 0.01133 0.09739 0.00135 0.45831 43 A27 0.04342 -0.04413 0.000001000.00000 44 A28 -0.01285 -0.00658 0.000001000.00000 45 A29 -0.04496 -0.05760 0.000001000.00000 46 A30 -0.02059 -0.01308 0.000001000.00000 47 D1 0.07365 0.04841 0.000001000.00000 48 D2 0.06342 0.01103 0.000001000.00000 49 D3 0.17872 0.04227 0.000001000.00000 50 D4 0.16850 0.00488 0.000001000.00000 51 D5 0.00697 -0.12479 0.000001000.00000 52 D6 -0.00326 -0.16217 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00247 -0.03186 0.000001000.00000 55 D9 0.01121 -0.03745 0.000001000.00000 56 D10 -0.01121 0.03745 0.000001000.00000 57 D11 -0.01368 0.00559 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00247 0.03186 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01368 -0.00559 0.000001000.00000 62 D16 0.03643 0.05541 0.000001000.00000 63 D17 0.15219 0.04225 0.000001000.00000 64 D18 -0.01848 -0.11211 0.000001000.00000 65 D19 0.04404 0.09214 0.000001000.00000 66 D20 0.15981 0.07898 0.000001000.00000 67 D21 -0.01086 -0.07539 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00224 -0.03049 0.000001000.00000 70 D24 0.01333 -0.03330 0.000001000.00000 71 D25 -0.01333 0.03330 0.000001000.00000 72 D26 -0.01557 0.00280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00224 0.03049 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01557 -0.00280 0.000001000.00000 77 D31 -0.03643 -0.05541 0.000001000.00000 78 D32 -0.04404 -0.09214 0.000001000.00000 79 D33 0.01848 0.11211 0.000001000.00000 80 D34 0.01086 0.07539 0.000001000.00000 81 D35 -0.15219 -0.04225 0.000001000.00000 82 D36 -0.15981 -0.07898 0.000001000.00000 83 D37 -0.07365 -0.04841 0.000001000.00000 84 D38 -0.00697 0.12479 0.000001000.00000 85 D39 -0.17872 -0.04227 0.000001000.00000 86 D40 -0.06342 -0.01103 0.000001000.00000 87 D41 0.00326 0.16217 0.000001000.00000 88 D42 -0.16850 -0.00488 0.000001000.00000 RFO step: Lambda0=1.106985417D-03 Lambda=-1.86799106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02364203 RMS(Int)= 0.00208084 Iteration 2 RMS(Cart)= 0.00258378 RMS(Int)= 0.00083510 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00083510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083510 ClnCor: largest displacement from symmetrization is 3.88D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 0.00422 0.00000 -0.00318 -0.00316 2.63227 R2 4.21971 -0.00450 0.00000 -0.03510 -0.03502 4.18470 R3 2.05354 -0.00023 0.00000 0.00035 0.00035 2.05389 R4 2.05287 0.00041 0.00000 0.00095 0.00095 2.05382 R5 2.61511 -0.00265 0.00000 0.01726 0.01724 2.63235 R6 2.05862 0.00113 0.00000 0.00331 0.00331 2.06192 R7 4.40695 0.00362 0.00000 -0.21671 -0.21679 4.19016 R8 2.05126 0.00026 0.00000 0.00261 0.00261 2.05387 R9 2.05107 0.00026 0.00000 0.00261 0.00261 2.05368 R10 2.61511 -0.00265 0.00000 0.01726 0.01724 2.63235 R11 2.05107 0.00026 0.00000 0.00261 0.00261 2.05368 R12 2.05126 0.00026 0.00000 0.00261 0.00261 2.05387 R13 2.63543 0.00422 0.00000 -0.00318 -0.00316 2.63227 R14 2.05862 0.00113 0.00000 0.00331 0.00331 2.06192 R15 2.05287 0.00041 0.00000 0.00095 0.00095 2.05382 R16 2.05354 -0.00023 0.00000 0.00035 0.00035 2.05389 A1 1.78939 0.00101 0.00000 0.01248 0.01250 1.80189 A2 2.09891 -0.00043 0.00000 -0.00609 -0.00608 2.09283 A3 2.06590 0.00029 0.00000 0.00838 0.00831 2.07422 A4 1.78688 -0.00064 0.00000 -0.00633 -0.00632 1.78056 A5 1.57465 0.00043 0.00000 0.00281 0.00270 1.57735 A6 2.00493 -0.00025 0.00000 -0.00663 -0.00662 1.99831 A7 2.14580 -0.00084 0.00000 -0.01171 -0.01185 2.13395 A8 2.04012 0.00088 0.00000 0.00462 0.00453 2.04465 A9 2.04478 -0.00006 0.00000 -0.00041 -0.00048 2.04429 A10 1.75457 -0.00002 0.00000 0.04631 0.04624 1.80081 A11 2.10389 0.00015 0.00000 -0.00986 -0.01290 2.09099 A12 2.10108 -0.00047 0.00000 -0.01866 -0.02175 2.07934 A13 1.73337 0.00107 0.00000 0.03657 0.03670 1.77007 A14 1.53525 0.00024 0.00000 0.04277 0.04331 1.57856 A15 2.02074 -0.00015 0.00000 -0.01726 -0.02015 2.00058 A16 1.75457 -0.00002 0.00000 0.04631 0.04624 1.80081 A17 1.53525 0.00024 0.00000 0.04277 0.04331 1.57856 A18 1.73337 0.00107 0.00000 0.03657 0.03670 1.77007 A19 2.10108 -0.00047 0.00000 -0.01866 -0.02175 2.07934 A20 2.10389 0.00015 0.00000 -0.00986 -0.01290 2.09099 A21 2.02074 -0.00015 0.00000 -0.01726 -0.02015 2.00058 A22 2.14580 -0.00084 0.00000 -0.01171 -0.01185 2.13395 A23 2.04478 -0.00006 0.00000 -0.00041 -0.00048 2.04429 A24 2.04012 0.00088 0.00000 0.00462 0.00453 2.04465 A25 1.78939 0.00101 0.00000 0.01248 0.01250 1.80189 A26 1.57465 0.00043 0.00000 0.00281 0.00270 1.57735 A27 1.78688 -0.00064 0.00000 -0.00633 -0.00632 1.78056 A28 2.06590 0.00029 0.00000 0.00838 0.00831 2.07422 A29 2.09891 -0.00043 0.00000 -0.00609 -0.00608 2.09283 A30 2.00493 -0.00025 0.00000 -0.00663 -0.00662 1.99831 D1 1.19498 -0.00036 0.00000 -0.06375 -0.06375 1.13123 D2 -1.59399 -0.00032 0.00000 -0.03957 -0.03952 -1.63350 D3 -3.12342 -0.00063 0.00000 -0.06560 -0.06562 3.09414 D4 0.37080 -0.00059 0.00000 -0.04141 -0.04139 0.32941 D5 -0.50058 -0.00153 0.00000 -0.07664 -0.07670 -0.57728 D6 2.99365 -0.00149 0.00000 -0.05245 -0.05247 2.94118 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08010 -0.00054 0.00000 -0.01098 -0.01101 -2.09111 D9 2.18615 -0.00032 0.00000 -0.00415 -0.00417 2.18198 D10 -2.18615 0.00032 0.00000 0.00415 0.00417 -2.18198 D11 2.01694 -0.00022 0.00000 -0.00683 -0.00684 2.01010 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08010 0.00054 0.00000 0.01098 0.01101 2.09111 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01694 0.00022 0.00000 0.00683 0.00684 -2.01010 D16 -1.17743 0.00089 0.00000 0.04655 0.04674 -1.13069 D17 -3.05380 -0.00046 0.00000 -0.02575 -0.02501 -3.07881 D18 0.46049 0.00105 0.00000 0.12065 0.11974 0.58023 D19 1.61066 0.00103 0.00000 0.02324 0.02345 1.63411 D20 -0.26571 -0.00032 0.00000 -0.04906 -0.04830 -0.31401 D21 -3.03461 0.00118 0.00000 0.09734 0.09645 -2.93816 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10384 -0.00044 0.00000 -0.00752 -0.00724 2.09660 D24 -2.15832 -0.00051 0.00000 -0.01651 -0.01666 -2.17498 D25 2.15832 0.00051 0.00000 0.01651 0.01666 2.17498 D26 -2.02102 0.00007 0.00000 0.00899 0.00942 -2.01160 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10384 0.00044 0.00000 0.00752 0.00724 -2.09660 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02102 -0.00007 0.00000 -0.00899 -0.00942 2.01160 D31 1.17743 -0.00089 0.00000 -0.04655 -0.04674 1.13069 D32 -1.61066 -0.00103 0.00000 -0.02324 -0.02345 -1.63411 D33 -0.46049 -0.00105 0.00000 -0.12065 -0.11974 -0.58023 D34 3.03461 -0.00118 0.00000 -0.09734 -0.09645 2.93816 D35 3.05380 0.00046 0.00000 0.02575 0.02501 3.07881 D36 0.26571 0.00032 0.00000 0.04906 0.04830 0.31401 D37 -1.19498 0.00036 0.00000 0.06375 0.06375 -1.13123 D38 0.50058 0.00153 0.00000 0.07664 0.07670 0.57728 D39 3.12342 0.00063 0.00000 0.06560 0.06562 -3.09414 D40 1.59399 0.00032 0.00000 0.03957 0.03952 1.63350 D41 -2.99365 0.00149 0.00000 0.05245 0.05247 -2.94118 D42 -0.37080 0.00059 0.00000 0.04141 0.04139 -0.32941 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.089129 0.001800 NO RMS Displacement 0.024438 0.001200 NO Predicted change in Energy=-5.064320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689542 -2.723657 0.234233 2 6 0 -1.428363 -1.554482 0.068577 3 6 0 -0.895012 -0.416637 -0.532450 4 6 0 0.710010 0.191448 0.871377 5 6 0 0.636438 -0.772203 1.874547 6 6 0 0.913386 -2.116365 1.636227 7 1 0 -1.129318 -3.574438 0.748095 8 1 0 -2.291561 -1.414312 0.721103 9 1 0 0.024074 -0.537002 2.746464 10 1 0 1.667314 -2.373260 0.896767 11 1 0 0.801251 -2.843015 2.436660 12 1 0 0.054080 -2.984456 -0.514242 13 1 0 -1.487561 0.492749 -0.588714 14 1 0 -0.165618 -0.531902 -1.329784 15 1 0 1.451624 0.080813 0.084730 16 1 0 0.428931 1.218839 1.087538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392935 0.000000 3 C 2.439746 1.392978 0.000000 4 C 3.295836 2.874961 2.217340 0.000000 5 C 2.873504 2.852524 2.874961 1.392978 0.000000 6 C 2.214446 2.873504 3.295836 2.439746 1.392935 7 H 1.086870 2.152068 3.415612 4.192878 3.498473 8 H 2.125533 1.091123 2.125347 3.407416 3.211840 9 H 3.406173 3.211840 3.407416 2.125347 1.091123 10 H 2.473157 3.307494 3.526549 2.737663 2.140594 11 H 2.662216 3.498473 4.192878 3.415612 2.152068 12 H 1.086833 2.140594 2.737663 3.526549 3.307494 13 H 3.414578 2.150975 1.086860 2.655554 3.489862 14 H 2.743071 2.143737 1.086758 2.476907 3.311914 15 H 3.531571 3.311914 2.476907 1.086758 2.143737 16 H 4.185975 3.489862 2.655554 1.086860 2.150975 6 7 8 9 10 6 C 0.000000 7 H 2.662216 0.000000 8 H 3.406173 2.453096 0.000000 9 H 2.125533 3.814422 3.199051 0.000000 10 H 1.086833 3.047309 4.077148 3.081146 0.000000 11 H 1.086870 2.667082 3.814422 2.453096 1.828116 12 H 2.473157 1.828116 3.081146 4.077148 2.228683 13 H 4.185975 4.296209 2.449269 3.803793 4.513746 14 H 3.531571 3.808324 3.082924 4.080662 3.421661 15 H 2.743071 4.523514 4.080662 3.082924 2.593916 16 H 3.414578 5.051621 3.803793 2.449269 3.804361 11 12 13 14 15 11 H 0.000000 12 H 3.047309 0.000000 13 H 5.051621 3.804361 0.000000 14 H 4.523514 2.593916 1.829379 0.000000 15 H 3.808324 3.421661 3.043358 2.234220 0.000000 16 H 4.296209 4.513746 2.647635 3.043358 1.829379 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 0.178124 1.220002 1.107223 2 6 0 -0.414255 0.000343 1.426262 3 6 0 0.178124 -1.219743 1.108670 4 6 0 0.178124 -1.219743 -1.108670 5 6 0 -0.414255 0.000343 -1.426262 6 6 0 0.178124 1.220002 -1.107223 7 1 0 -0.338487 2.149077 1.333541 8 1 0 -1.491533 0.000259 1.599525 9 1 0 -1.491533 0.000259 -1.599525 10 1 0 1.262409 1.294038 -1.114342 11 1 0 -0.338487 2.149077 -1.333541 12 1 0 1.262409 1.294038 1.114342 13 1 0 -0.346241 -2.147114 1.323817 14 1 0 1.261891 -1.299876 1.117110 15 1 0 1.261891 -1.299876 -1.117110 16 1 0 -0.346241 -2.147114 -1.323817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4399474 3.5577493 2.2780533 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 225.0462689271 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001059 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.543048905 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000469198 0.000104540 0.000032313 2 6 0.000210124 0.000313873 -0.000324211 3 6 -0.000083977 -0.000022372 0.000871186 4 6 -0.000785587 -0.000288186 0.000257526 5 6 0.000162476 0.000295821 -0.000365887 6 6 -0.000093605 -0.000108685 -0.000459940 7 1 0.000037790 0.000129308 0.000236350 8 1 -0.000265241 -0.000124397 -0.000363314 9 1 0.000395097 0.000125782 0.000214248 10 1 0.000185539 -0.000088798 0.000190571 11 1 -0.000269777 0.000012782 -0.000032663 12 1 -0.000148306 -0.000215280 -0.000101425 13 1 -0.000071121 -0.000103597 -0.000287601 14 1 -0.000162191 -0.000087276 -0.000075300 15 1 0.000111439 0.000016393 0.000164029 16 1 0.000308141 0.000040092 0.000044119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871186 RMS 0.000270415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462511 RMS 0.000139956 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 --- -0.04228 0.00574 0.01032 0.01409 0.01985 Eigenvalues --- 0.02713 0.03063 0.03994 0.04856 0.05188 Eigenvalues --- 0.05432 0.06349 0.06430 0.06549 0.06555 Eigenvalues --- 0.07794 0.07881 0.08112 0.08302 0.08750 Eigenvalues --- 0.08962 0.09708 0.14183 0.14974 0.14979 Eigenvalues --- 0.15826 0.19256 0.29224 0.34414 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34456 0.34597 0.36937 0.38703 0.39446 Eigenvalues --- 0.40825 0.458011000.000001000.000001000.00000 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 0.64750 -0.52805 0.14270 -0.14270 -0.11512 D38 R5 R10 R13 R1 1 0.11512 -0.11431 -0.11431 0.11220 0.11220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.11220 0.00047 -0.04228 2 R2 -0.58308 -0.52805 0.00000 0.00574 3 R3 0.00412 0.00151 -0.00080 0.01032 4 R4 0.00303 0.00427 0.00000 0.01409 5 R5 -0.05293 -0.11431 0.00000 0.01985 6 R6 0.00000 0.00317 -0.00013 0.02713 7 R7 0.58467 0.64750 -0.00021 0.03063 8 R8 -0.00408 -0.00279 0.00000 0.03994 9 R9 -0.00299 -0.00315 0.00010 0.04856 10 R10 -0.05293 -0.11431 0.00000 0.05188 11 R11 -0.00299 -0.00315 -0.00016 0.05432 12 R12 -0.00408 -0.00279 0.00000 0.06349 13 R13 0.05309 0.11220 0.00000 0.06430 14 R14 0.00000 0.00317 0.00000 0.06549 15 R15 0.00303 0.00427 -0.00020 0.06555 16 R16 0.00412 0.00151 0.00000 0.07794 17 A1 0.10852 0.10819 0.00000 0.07881 18 A2 -0.04563 -0.05768 -0.00015 0.08112 19 A3 -0.01317 -0.01635 0.00000 0.08302 20 A4 0.04327 -0.01389 0.00000 0.08750 21 A5 0.00080 0.08563 0.00002 0.08962 22 A6 -0.02054 -0.01622 0.00009 0.09708 23 A7 0.00017 -0.00046 0.00036 0.14183 24 A8 -0.00645 0.00306 0.00000 0.14974 25 A9 0.00649 0.00614 0.00015 0.14979 26 A10 -0.10987 -0.10098 0.00000 0.15826 27 A11 0.04444 0.04264 0.00000 0.19256 28 A12 0.01283 0.01032 0.00011 0.29224 29 A13 -0.04341 0.05067 -0.00010 0.34414 30 A14 0.00103 -0.08434 0.00000 0.34437 31 A15 0.02012 0.01320 0.00000 0.34437 32 A16 -0.10987 -0.10098 0.00000 0.34438 33 A17 0.00103 -0.08434 0.00000 0.34441 34 A18 -0.04341 0.05067 0.00000 0.34441 35 A19 0.01283 0.01032 -0.00001 0.34441 36 A20 0.04444 0.04264 0.00001 0.34456 37 A21 0.02012 0.01320 0.00000 0.34597 38 A22 0.00017 -0.00046 0.00018 0.36937 39 A23 0.00649 0.00614 0.00000 0.38703 40 A24 -0.00645 0.00306 0.00049 0.39446 41 A25 0.10852 0.10819 0.00000 0.40825 42 A26 0.00080 0.08563 -0.00050 0.45801 43 A27 0.04327 -0.01389 0.000001000.00000 44 A28 -0.01317 -0.01635 0.000001000.00000 45 A29 -0.04563 -0.05768 0.000001000.00000 46 A30 -0.02054 -0.01622 0.000001000.00000 47 D1 0.05580 0.04481 0.000001000.00000 48 D2 0.05383 0.01723 0.000001000.00000 49 D3 0.16572 0.07685 0.000001000.00000 50 D4 0.16375 0.04927 0.000001000.00000 51 D5 -0.00489 -0.11512 0.000001000.00000 52 D6 -0.00686 -0.14270 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00201 -0.02199 0.000001000.00000 55 D9 0.01426 -0.02423 0.000001000.00000 56 D10 -0.01426 0.02423 0.000001000.00000 57 D11 -0.01628 0.00224 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00201 0.02199 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01628 -0.00224 0.000001000.00000 62 D16 0.05313 0.05952 0.000001000.00000 63 D17 0.16391 0.04746 0.000001000.00000 64 D18 -0.00709 -0.09756 0.000001000.00000 65 D19 0.05247 0.08647 0.000001000.00000 66 D20 0.16326 0.07441 0.000001000.00000 67 D21 -0.00774 -0.07061 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00233 -0.02714 0.000001000.00000 70 D24 0.01402 -0.02748 0.000001000.00000 71 D25 -0.01402 0.02748 0.000001000.00000 72 D26 -0.01635 0.00034 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00233 0.02714 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01635 -0.00034 0.000001000.00000 77 D31 -0.05313 -0.05952 0.000001000.00000 78 D32 -0.05247 -0.08647 0.000001000.00000 79 D33 0.00709 0.09756 0.000001000.00000 80 D34 0.00774 0.07061 0.000001000.00000 81 D35 -0.16391 -0.04746 0.000001000.00000 82 D36 -0.16326 -0.07441 0.000001000.00000 83 D37 -0.05580 -0.04481 0.000001000.00000 84 D38 0.00489 0.11512 0.000001000.00000 85 D39 -0.16572 -0.07685 0.000001000.00000 86 D40 -0.05383 -0.01723 0.000001000.00000 87 D41 0.00686 0.14270 0.000001000.00000 88 D42 -0.16375 -0.04927 0.000001000.00000 RFO step: Lambda0=5.291163680D-06 Lambda=-6.70272563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550730 RMS(Int)= 0.00004139 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002563 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00015 0.00000 0.00028 0.00028 2.63255 R2 4.18470 -0.00021 0.00000 -0.01810 -0.01810 4.16659 R3 2.05389 0.00000 0.00000 0.00023 0.00023 2.05411 R4 2.05382 0.00002 0.00000 0.00012 0.00012 2.05394 R5 2.63235 -0.00046 0.00000 0.00111 0.00111 2.63345 R6 2.06192 -0.00002 0.00000 0.00018 0.00018 2.06210 R7 4.19016 0.00023 0.00000 -0.03290 -0.03290 4.15727 R8 2.05387 -0.00003 0.00000 0.00019 0.00019 2.05405 R9 2.05368 -0.00004 0.00000 0.00011 0.00011 2.05378 R10 2.63235 -0.00046 0.00000 0.00111 0.00111 2.63345 R11 2.05368 -0.00004 0.00000 0.00011 0.00011 2.05378 R12 2.05387 -0.00003 0.00000 0.00019 0.00019 2.05405 R13 2.63227 0.00015 0.00000 0.00028 0.00028 2.63255 R14 2.06192 -0.00002 0.00000 0.00018 0.00018 2.06210 R15 2.05382 0.00002 0.00000 0.00012 0.00012 2.05394 R16 2.05389 0.00000 0.00000 0.00023 0.00023 2.05411 A1 1.80189 0.00009 0.00000 0.00467 0.00467 1.80655 A2 2.09283 -0.00009 0.00000 -0.00302 -0.00302 2.08981 A3 2.07422 0.00008 0.00000 0.00142 0.00140 2.07562 A4 1.78056 -0.00005 0.00000 -0.00123 -0.00122 1.77934 A5 1.57735 -0.00001 0.00000 0.00293 0.00292 1.58027 A6 1.99831 0.00000 0.00000 -0.00156 -0.00156 1.99675 A7 2.13395 0.00001 0.00000 -0.00197 -0.00198 2.13197 A8 2.04465 0.00005 0.00000 0.00066 0.00066 2.04530 A9 2.04429 -0.00006 0.00000 0.00033 0.00033 2.04462 A10 1.80081 0.00006 0.00000 0.00749 0.00748 1.80829 A11 2.09099 0.00000 0.00000 -0.00158 -0.00170 2.08930 A12 2.07934 -0.00012 0.00000 -0.00518 -0.00525 2.07409 A13 1.77007 0.00024 0.00000 0.00924 0.00923 1.77930 A14 1.57856 -0.00002 0.00000 0.00452 0.00455 1.58311 A15 2.00058 -0.00003 0.00000 -0.00405 -0.00413 1.99646 A16 1.80081 0.00006 0.00000 0.00749 0.00748 1.80829 A17 1.57856 -0.00002 0.00000 0.00452 0.00455 1.58311 A18 1.77007 0.00024 0.00000 0.00924 0.00923 1.77930 A19 2.07934 -0.00012 0.00000 -0.00518 -0.00525 2.07409 A20 2.09099 0.00000 0.00000 -0.00158 -0.00170 2.08930 A21 2.00058 -0.00003 0.00000 -0.00405 -0.00413 1.99646 A22 2.13395 0.00001 0.00000 -0.00197 -0.00198 2.13197 A23 2.04429 -0.00006 0.00000 0.00033 0.00033 2.04462 A24 2.04465 0.00005 0.00000 0.00066 0.00066 2.04530 A25 1.80189 0.00009 0.00000 0.00467 0.00467 1.80655 A26 1.57735 -0.00001 0.00000 0.00293 0.00292 1.58027 A27 1.78056 -0.00005 0.00000 -0.00123 -0.00122 1.77934 A28 2.07422 0.00008 0.00000 0.00142 0.00140 2.07562 A29 2.09283 -0.00009 0.00000 -0.00302 -0.00302 2.08981 A30 1.99831 0.00000 0.00000 -0.00156 -0.00156 1.99675 D1 1.13123 -0.00016 0.00000 -0.01247 -0.01247 1.11876 D2 -1.63350 -0.00017 0.00000 -0.00962 -0.00961 -1.64312 D3 3.09414 -0.00020 0.00000 -0.01213 -0.01213 3.08201 D4 0.32941 -0.00021 0.00000 -0.00928 -0.00928 0.32013 D5 -0.57728 -0.00023 0.00000 -0.01913 -0.01913 -0.59641 D6 2.94118 -0.00023 0.00000 -0.01628 -0.01628 2.92490 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09111 -0.00009 0.00000 -0.00294 -0.00295 -2.09406 D9 2.18198 -0.00008 0.00000 -0.00190 -0.00191 2.18007 D10 -2.18198 0.00008 0.00000 0.00190 0.00191 -2.18007 D11 2.01010 -0.00001 0.00000 -0.00104 -0.00104 2.00905 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09111 0.00009 0.00000 0.00294 0.00295 2.09406 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01010 0.00001 0.00000 0.00104 0.00104 -2.00905 D16 -1.13069 0.00018 0.00000 0.01106 0.01107 -1.11962 D17 -3.07881 -0.00017 0.00000 -0.00501 -0.00499 -3.08380 D18 0.58023 0.00015 0.00000 0.01926 0.01923 0.59946 D19 1.63411 0.00021 0.00000 0.00828 0.00828 1.64239 D20 -0.31401 -0.00013 0.00000 -0.00780 -0.00778 -0.32179 D21 -2.93816 0.00018 0.00000 0.01647 0.01644 -2.92171 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09660 -0.00012 0.00000 -0.00305 -0.00306 2.09354 D24 -2.17498 -0.00013 0.00000 -0.00521 -0.00524 -2.18022 D25 2.17498 0.00013 0.00000 0.00521 0.00524 2.18022 D26 -2.01160 0.00001 0.00000 0.00216 0.00218 -2.00943 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09660 0.00012 0.00000 0.00305 0.00306 -2.09354 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01160 -0.00001 0.00000 -0.00216 -0.00218 2.00943 D31 1.13069 -0.00018 0.00000 -0.01106 -0.01107 1.11962 D32 -1.63411 -0.00021 0.00000 -0.00828 -0.00828 -1.64239 D33 -0.58023 -0.00015 0.00000 -0.01926 -0.01923 -0.59946 D34 2.93816 -0.00018 0.00000 -0.01647 -0.01644 2.92171 D35 3.07881 0.00017 0.00000 0.00501 0.00499 3.08380 D36 0.31401 0.00013 0.00000 0.00780 0.00778 0.32179 D37 -1.13123 0.00016 0.00000 0.01247 0.01247 -1.11876 D38 0.57728 0.00023 0.00000 0.01913 0.01913 0.59641 D39 -3.09414 0.00020 0.00000 0.01213 0.01213 -3.08201 D40 1.63350 0.00017 0.00000 0.00962 0.00961 1.64312 D41 -2.94118 0.00023 0.00000 0.01628 0.01628 -2.92490 D42 -0.32941 0.00021 0.00000 0.00928 0.00928 -0.32013 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.022742 0.001800 NO RMS Displacement 0.005510 0.001200 NO Predicted change in Energy=-3.100939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685762 -2.721473 0.236529 2 6 0 -1.428162 -1.555074 0.066126 3 6 0 -0.890492 -0.413487 -0.525234 4 6 0 0.701930 0.189825 0.867571 5 6 0 0.638910 -0.771935 1.874082 6 6 0 0.910233 -2.116808 1.632459 7 1 0 -1.126461 -3.570528 0.752704 8 1 0 -2.298290 -1.419292 0.710482 9 1 0 0.036108 -0.534872 2.752254 10 1 0 1.666625 -2.376490 0.896402 11 1 0 0.795337 -2.842428 2.433597 12 1 0 0.055731 -2.986800 -0.512561 13 1 0 -1.488087 0.492167 -0.589662 14 1 0 -0.164670 -0.530108 -1.325702 15 1 0 1.447125 0.080543 0.084048 16 1 0 0.430056 1.218883 1.088034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393083 0.000000 3 C 2.439057 1.393563 0.000000 4 C 3.286268 2.867800 2.199932 0.000000 5 C 2.870023 2.855661 2.867800 1.393563 0.000000 6 C 2.204867 2.870023 3.286268 2.439057 1.393083 7 H 1.086990 2.150457 3.414047 4.182877 3.493729 8 H 2.126160 1.091217 2.126154 3.408116 3.224932 9 H 3.410453 3.224932 3.408116 2.126154 1.091217 10 H 2.467422 3.307838 3.523249 2.741795 2.141647 11 H 2.652431 3.493729 4.182877 3.414047 2.150457 12 H 1.086897 2.141647 2.741795 3.523249 3.307838 13 H 3.413767 2.150546 1.086959 2.647851 3.491720 14 H 2.741201 2.141063 1.086815 2.465714 3.307996 15 H 3.524734 3.307996 2.465714 1.086815 2.141063 16 H 4.182884 3.491720 2.647851 1.086959 2.150546 6 7 8 9 10 6 C 0.000000 7 H 2.652431 0.000000 8 H 3.410453 2.450058 0.000000 9 H 2.126160 3.816408 3.224973 0.000000 10 H 1.086897 3.041004 4.083057 3.081287 0.000000 11 H 1.086990 2.654964 3.816408 2.450058 1.827351 12 H 2.467422 1.827351 3.081287 4.083057 2.225452 13 H 4.182884 4.293974 2.449588 3.813972 4.515506 14 H 3.524734 3.806437 3.080426 4.082898 3.420601 15 H 2.741201 4.516720 4.082898 3.080426 2.597135 16 H 3.413767 5.047142 3.813972 2.449588 3.806906 11 12 13 14 15 11 H 0.000000 12 H 3.041004 0.000000 13 H 5.047142 3.806906 0.000000 14 H 4.516720 2.597135 1.827084 0.000000 15 H 3.806437 3.420601 3.039538 2.226695 0.000000 16 H 4.293974 4.515506 2.649916 3.039538 1.827084 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 -0.371183 1.175110 1.102434 2 6 0 -0.371183 -0.179437 1.427831 3 6 0 0.690145 -1.020926 1.099966 4 6 0 0.690145 -1.020926 -1.099966 5 6 0 -0.371183 -0.179437 -1.427831 6 6 0 -0.371183 1.175110 -1.102434 7 1 0 -1.243268 1.783689 1.327482 8 1 0 -1.339303 -0.647840 1.612486 9 1 0 -1.339303 -0.647840 -1.612486 10 1 0 0.570238 1.718216 -1.112726 11 1 0 -1.243268 1.783689 -1.327482 12 1 0 0.570238 1.718216 1.112726 13 1 0 0.625368 -2.082369 1.324958 14 1 0 1.700289 -0.620179 1.113348 15 1 0 1.700289 -0.620179 -1.113348 16 1 0 0.625368 -2.082369 -1.324958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450438 3.5744157 2.2844103 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 225.2554267562 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974688 0.000000 0.000000 -0.223568 Ang= -25.84 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.543077852 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000376401 -0.000124494 -0.000201878 2 6 0.000021286 -0.000224859 0.000163583 3 6 0.000145608 0.000252309 -0.000037237 4 6 -0.000073019 0.000169479 -0.000228458 5 6 -0.000061680 -0.000256292 0.000091016 6 6 0.000252497 0.000113773 0.000348184 7 1 -0.000002179 -0.000001460 0.000022817 8 1 0.000043703 -0.000063705 -0.000039972 9 1 0.000059834 -0.000057594 -0.000025863 10 1 -0.000053928 0.000015864 -0.000019631 11 1 -0.000020229 -0.000008299 0.000007030 12 1 0.000014279 0.000041705 0.000040026 13 1 -0.000036077 0.000025216 -0.000017746 14 1 0.000075150 0.000051858 -0.000029853 15 1 0.000003172 0.000024588 -0.000092808 16 1 0.000007983 0.000041909 0.000020791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376401 RMS 0.000126668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348616 RMS 0.000074826 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 --- -0.04243 0.00574 0.01047 0.01396 0.01987 Eigenvalues --- 0.02625 0.02819 0.03959 0.04017 0.05069 Eigenvalues --- 0.05195 0.06313 0.06338 0.06444 0.06592 Eigenvalues --- 0.07787 0.07870 0.08047 0.08316 0.08758 Eigenvalues --- 0.08998 0.09702 0.11880 0.14958 0.14959 Eigenvalues --- 0.15922 0.19297 0.27788 0.34415 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34459 0.34597 0.36433 0.38681 0.38695 Eigenvalues --- 0.40827 0.447111000.000001000.000001000.00000 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 0.62203 -0.54788 0.12047 -0.12047 -0.11473 R10 D5 D38 D33 D18 1 -0.11473 -0.10904 0.10904 0.10823 -0.10823 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.10595 -0.00036 -0.04243 2 R2 -0.58447 -0.54788 0.00000 0.00574 3 R3 0.00409 0.00089 0.00008 0.01047 4 R4 0.00300 0.00466 0.00000 0.01396 5 R5 -0.05299 -0.11473 0.00000 0.01987 6 R6 0.00000 0.00468 -0.00004 0.02625 7 R7 0.58362 0.62203 0.00004 0.02819 8 R8 -0.00411 -0.00397 -0.00003 0.03959 9 R9 -0.00302 -0.00422 0.00000 0.04017 10 R10 -0.05299 -0.11473 -0.00013 0.05069 11 R11 -0.00302 -0.00422 0.00000 0.05195 12 R12 -0.00411 -0.00397 0.00004 0.06313 13 R13 0.05291 0.10595 0.00000 0.06338 14 R14 0.00000 0.00468 0.00000 0.06444 15 R15 0.00300 0.00466 0.00000 0.06592 16 R16 0.00409 0.00089 0.00000 0.07787 17 A1 0.10956 0.10197 0.00004 0.07870 18 A2 -0.04597 -0.04932 0.00008 0.08047 19 A3 -0.01365 -0.02482 0.00000 0.08316 20 A4 0.04349 -0.02094 0.00000 0.08758 21 A5 -0.00045 0.09865 -0.00006 0.08998 22 A6 -0.02078 -0.01735 -0.00006 0.09702 23 A7 -0.00005 -0.00723 0.00003 0.11880 24 A8 -0.00638 0.00425 0.00008 0.14958 25 A9 0.00632 0.00632 0.00000 0.14959 26 A10 -0.10891 -0.10635 0.00000 0.15922 27 A11 0.04614 0.04804 0.00000 0.19297 28 A12 0.01408 0.02177 0.00032 0.27788 29 A13 -0.04361 0.01101 0.00012 0.34415 30 A14 -0.00031 -0.08025 0.00000 0.34437 31 A15 0.02100 0.02108 0.00000 0.34437 32 A16 -0.10891 -0.10635 0.00000 0.34437 33 A17 -0.00031 -0.08025 0.00002 0.34441 34 A18 -0.04361 0.01101 0.00000 0.34441 35 A19 0.01408 0.02177 0.00000 0.34441 36 A20 0.04614 0.04804 0.00000 0.34459 37 A21 0.02100 0.02108 0.00000 0.34597 38 A22 -0.00005 -0.00723 -0.00031 0.36433 39 A23 0.00632 0.00632 -0.00028 0.38681 40 A24 -0.00638 0.00425 0.00000 0.38695 41 A25 0.10956 0.10197 0.00000 0.40827 42 A26 -0.00045 0.09865 0.00016 0.44711 43 A27 0.04349 -0.02094 0.000001000.00000 44 A28 -0.01365 -0.02482 0.000001000.00000 45 A29 -0.04597 -0.04932 0.000001000.00000 46 A30 -0.02078 -0.01735 0.000001000.00000 47 D1 0.05363 0.06057 0.000001000.00000 48 D2 0.05265 0.04915 0.000001000.00000 49 D3 0.16398 0.08301 0.000001000.00000 50 D4 0.16300 0.07159 0.000001000.00000 51 D5 -0.00643 -0.10904 0.000001000.00000 52 D6 -0.00741 -0.12047 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00207 -0.01735 0.000001000.00000 55 D9 0.01463 -0.02071 0.000001000.00000 56 D10 -0.01463 0.02071 0.000001000.00000 57 D11 -0.01670 0.00336 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00207 0.01735 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01670 -0.00336 0.000001000.00000 62 D16 0.05499 0.04299 0.000001000.00000 63 D17 0.16491 0.08159 0.000001000.00000 64 D18 -0.00534 -0.10823 0.000001000.00000 65 D19 0.05336 0.05398 0.000001000.00000 66 D20 0.16328 0.09258 0.000001000.00000 67 D21 -0.00697 -0.09724 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00218 -0.01668 0.000001000.00000 70 D24 0.01442 -0.01298 0.000001000.00000 71 D25 -0.01442 0.01298 0.000001000.00000 72 D26 -0.01660 -0.00371 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00218 0.01668 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01660 0.00371 0.000001000.00000 77 D31 -0.05499 -0.04299 0.000001000.00000 78 D32 -0.05336 -0.05398 0.000001000.00000 79 D33 0.00534 0.10823 0.000001000.00000 80 D34 0.00697 0.09724 0.000001000.00000 81 D35 -0.16491 -0.08159 0.000001000.00000 82 D36 -0.16328 -0.09258 0.000001000.00000 83 D37 -0.05363 -0.06057 0.000001000.00000 84 D38 0.00643 0.10904 0.000001000.00000 85 D39 -0.16398 -0.08301 0.000001000.00000 86 D40 -0.05265 -0.04915 0.000001000.00000 87 D41 0.00741 0.12047 0.000001000.00000 88 D42 -0.16300 -0.07159 0.000001000.00000 RFO step: Lambda0=3.001684369D-06 Lambda=-2.18284355D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077802 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00008 0.00000 0.00060 0.00060 2.63315 R2 4.16659 0.00028 0.00000 -0.00134 -0.00134 4.16525 R3 2.05411 0.00001 0.00000 0.00002 0.00002 2.05413 R4 2.05394 -0.00003 0.00000 -0.00003 -0.00003 2.05391 R5 2.63345 0.00035 0.00000 -0.00023 -0.00023 2.63322 R6 2.06210 -0.00007 0.00000 -0.00008 -0.00008 2.06202 R7 4.15727 -0.00012 0.00000 0.00732 0.00732 4.16459 R8 2.05405 0.00004 0.00000 0.00005 0.00005 2.05410 R9 2.05378 0.00007 0.00000 0.00010 0.00010 2.05389 R10 2.63345 0.00035 0.00000 -0.00023 -0.00023 2.63322 R11 2.05378 0.00007 0.00000 0.00010 0.00010 2.05389 R12 2.05405 0.00004 0.00000 0.00005 0.00005 2.05410 R13 2.63255 -0.00008 0.00000 0.00060 0.00060 2.63315 R14 2.06210 -0.00007 0.00000 -0.00008 -0.00008 2.06202 R15 2.05394 -0.00003 0.00000 -0.00003 -0.00003 2.05391 R16 2.05411 0.00001 0.00000 0.00002 0.00002 2.05413 A1 1.80655 -0.00005 0.00000 0.00010 0.00010 1.80665 A2 2.08981 0.00001 0.00000 -0.00007 -0.00007 2.08975 A3 2.07562 0.00000 0.00000 -0.00038 -0.00038 2.07524 A4 1.77934 0.00004 0.00000 0.00036 0.00036 1.77970 A5 1.58027 -0.00004 0.00000 0.00039 0.00039 1.58065 A6 1.99675 0.00001 0.00000 0.00001 0.00001 1.99676 A7 2.13197 0.00016 0.00000 0.00065 0.00065 2.13262 A8 2.04530 -0.00012 0.00000 -0.00039 -0.00039 2.04491 A9 2.04462 -0.00003 0.00000 0.00019 0.00019 2.04481 A10 1.80829 -0.00001 0.00000 -0.00152 -0.00152 1.80678 A11 2.08930 -0.00002 0.00000 0.00052 0.00051 2.08981 A12 2.07409 0.00005 0.00000 0.00098 0.00098 2.07507 A13 1.77930 0.00003 0.00000 -0.00032 -0.00032 1.77898 A14 1.58311 -0.00004 0.00000 -0.00203 -0.00202 1.58108 A15 1.99646 -0.00001 0.00000 0.00051 0.00051 1.99696 A16 1.80829 -0.00001 0.00000 -0.00152 -0.00152 1.80678 A17 1.58311 -0.00004 0.00000 -0.00203 -0.00202 1.58108 A18 1.77930 0.00003 0.00000 -0.00032 -0.00032 1.77898 A19 2.07409 0.00005 0.00000 0.00098 0.00098 2.07507 A20 2.08930 -0.00002 0.00000 0.00052 0.00051 2.08981 A21 1.99646 -0.00001 0.00000 0.00051 0.00051 1.99696 A22 2.13197 0.00016 0.00000 0.00065 0.00065 2.13262 A23 2.04462 -0.00003 0.00000 0.00019 0.00019 2.04481 A24 2.04530 -0.00012 0.00000 -0.00039 -0.00039 2.04491 A25 1.80655 -0.00005 0.00000 0.00010 0.00010 1.80665 A26 1.58027 -0.00004 0.00000 0.00039 0.00039 1.58065 A27 1.77934 0.00004 0.00000 0.00036 0.00036 1.77970 A28 2.07562 0.00000 0.00000 -0.00038 -0.00038 2.07524 A29 2.08981 0.00001 0.00000 -0.00007 -0.00007 2.08975 A30 1.99675 0.00001 0.00000 0.00001 0.00001 1.99676 D1 1.11876 -0.00004 0.00000 0.00154 0.00154 1.12030 D2 -1.64312 -0.00006 0.00000 0.00019 0.00019 -1.64293 D3 3.08201 -0.00002 0.00000 0.00203 0.00203 3.08403 D4 0.32013 -0.00004 0.00000 0.00068 0.00068 0.32081 D5 -0.59641 0.00003 0.00000 0.00114 0.00114 -0.59527 D6 2.92490 0.00002 0.00000 -0.00020 -0.00020 2.92470 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09406 0.00002 0.00000 0.00027 0.00027 -2.09379 D9 2.18007 0.00001 0.00000 0.00012 0.00012 2.18020 D10 -2.18007 -0.00001 0.00000 -0.00012 -0.00012 -2.18020 D11 2.00905 0.00001 0.00000 0.00014 0.00014 2.00920 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09406 -0.00002 0.00000 -0.00027 -0.00027 2.09379 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00905 -0.00001 0.00000 -0.00014 -0.00014 -2.00920 D16 -1.11962 0.00002 0.00000 -0.00074 -0.00074 -1.12036 D17 -3.08380 0.00000 0.00000 0.00050 0.00050 -3.08330 D18 0.59946 -0.00002 0.00000 -0.00372 -0.00372 0.59574 D19 1.64239 0.00002 0.00000 0.00049 0.00049 1.64288 D20 -0.32179 0.00000 0.00000 0.00172 0.00173 -0.32006 D21 -2.92171 -0.00002 0.00000 -0.00249 -0.00249 -2.92421 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09354 0.00004 0.00000 0.00021 0.00021 2.09375 D24 -2.18022 0.00002 0.00000 0.00021 0.00022 -2.18000 D25 2.18022 -0.00002 0.00000 -0.00021 -0.00022 2.18000 D26 -2.00943 0.00002 0.00000 0.00000 0.00000 -2.00943 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09354 -0.00004 0.00000 -0.00021 -0.00021 -2.09375 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00943 -0.00002 0.00000 0.00000 0.00000 2.00943 D31 1.11962 -0.00002 0.00000 0.00074 0.00074 1.12036 D32 -1.64239 -0.00002 0.00000 -0.00049 -0.00049 -1.64288 D33 -0.59946 0.00002 0.00000 0.00372 0.00372 -0.59574 D34 2.92171 0.00002 0.00000 0.00249 0.00249 2.92421 D35 3.08380 0.00000 0.00000 -0.00050 -0.00050 3.08330 D36 0.32179 0.00000 0.00000 -0.00172 -0.00173 0.32006 D37 -1.11876 0.00004 0.00000 -0.00154 -0.00154 -1.12030 D38 0.59641 -0.00003 0.00000 -0.00114 -0.00114 0.59527 D39 -3.08201 0.00002 0.00000 -0.00203 -0.00203 -3.08403 D40 1.64312 0.00006 0.00000 -0.00019 -0.00019 1.64293 D41 -2.92490 -0.00002 0.00000 0.00020 0.00020 -2.92470 D42 -0.32013 0.00004 0.00000 -0.00068 -0.00068 -0.32081 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.002821 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy= 4.096340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685541 -2.721664 0.236919 2 6 0 -1.428111 -1.555027 0.066278 3 6 0 -0.891804 -0.413771 -0.526671 4 6 0 0.703422 0.190603 0.868587 5 6 0 0.638749 -0.771968 1.874050 6 6 0 0.909940 -2.117194 1.632400 7 1 0 -1.126489 -3.570782 0.752799 8 1 0 -2.298054 -1.419461 0.710860 9 1 0 0.035818 -0.535241 2.752172 10 1 0 1.666619 -2.376595 0.896559 11 1 0 0.795352 -2.842666 2.433730 12 1 0 0.055629 -2.986941 -0.512487 13 1 0 -1.489282 0.492015 -0.590762 14 1 0 -0.164356 -0.529651 -1.325844 15 1 0 1.447059 0.080856 0.083574 16 1 0 0.431182 1.219609 1.088965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393403 0.000000 3 C 2.439669 1.393442 0.000000 4 C 3.287784 2.869557 2.203806 0.000000 5 C 2.869713 2.855369 2.869557 1.393442 0.000000 6 C 2.204158 2.869713 3.287784 2.439669 1.393403 7 H 1.087000 2.150710 3.414504 4.184495 3.493798 8 H 2.126159 1.091175 2.126132 3.409699 3.224449 9 H 3.409882 3.224449 3.409699 2.126132 1.091175 10 H 2.467154 3.307823 3.524740 2.742086 2.141689 11 H 2.652105 3.493798 4.184495 3.414504 2.150710 12 H 1.086882 2.141689 2.742086 3.524740 3.307823 13 H 3.414497 2.150773 1.086985 2.651132 3.493060 14 H 2.742040 2.141606 1.086869 2.467252 3.308023 15 H 3.524999 3.308023 2.467252 1.086869 2.141606 16 H 4.184100 3.493060 2.651132 1.086985 2.150773 6 7 8 9 10 6 C 0.000000 7 H 2.652105 0.000000 8 H 3.409882 2.450001 0.000000 9 H 2.126159 3.816144 3.224246 0.000000 10 H 1.086882 3.041085 4.082796 3.081135 0.000000 11 H 1.087000 2.655024 3.816144 2.450001 1.827354 12 H 2.467154 1.827354 3.081135 4.082796 2.225583 13 H 4.184100 4.294542 2.449912 3.815284 4.516720 14 H 3.524999 3.807221 3.081005 4.082929 3.420928 15 H 2.742040 4.517242 4.082929 3.081005 2.597733 16 H 3.414497 5.048484 3.815284 2.449912 3.807363 11 12 13 14 15 11 H 0.000000 12 H 3.041085 0.000000 13 H 5.048484 3.807363 0.000000 14 H 4.517242 2.597733 1.827451 0.000000 15 H 3.807221 3.420928 3.040703 2.226170 0.000000 16 H 4.294542 4.516720 2.653122 3.040703 1.827451 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 -0.371275 1.175393 1.102079 2 6 0 -0.371275 -0.179433 1.427684 3 6 0 0.690319 -1.021197 1.101903 4 6 0 0.690319 -1.021197 -1.101903 5 6 0 -0.371275 -0.179433 -1.427684 6 6 0 -0.371275 1.175393 -1.102079 7 1 0 -1.243226 1.784039 1.327512 8 1 0 -1.339567 -0.647467 1.612123 9 1 0 -1.339567 -0.647467 -1.612123 10 1 0 0.570275 1.718239 -1.112792 11 1 0 -1.243226 1.784039 -1.327512 12 1 0 0.570275 1.718239 1.112792 13 1 0 0.625267 -2.082720 1.326561 14 1 0 1.700636 -0.620672 1.113085 15 1 0 1.700636 -0.620672 -1.113085 16 1 0 0.625267 -2.082720 -1.326561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431881 3.5723290 2.2831404 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 225.2126722185 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) = -234.543077519 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000126035 -0.000006444 -0.000057412 2 6 0.000064813 -0.000006177 -0.000051618 3 6 -0.000058221 -0.000049187 0.000010257 4 6 0.000012917 -0.000022236 0.000072477 5 6 0.000046658 -0.000013056 -0.000067497 6 6 0.000061220 0.000064500 0.000106369 7 1 0.000003042 0.000018813 0.000028783 8 1 0.000012711 -0.000022555 -0.000050611 9 1 0.000054733 -0.000006634 -0.000013856 10 1 -0.000010474 0.000004412 0.000007349 11 1 -0.000033996 0.000004781 -0.000003613 12 1 -0.000007985 0.000005355 0.000009526 13 1 -0.000016922 -0.000008956 -0.000003365 14 1 0.000004992 0.000022322 0.000006329 15 1 -0.000014903 0.000014785 -0.000011071 16 1 0.000007451 0.000000278 0.000017953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126035 RMS 0.000039575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096588 RMS 0.000026838 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 --- -0.03919 0.00574 0.00982 0.01398 0.01986 Eigenvalues --- 0.02365 0.02781 0.03847 0.04012 0.05050 Eigenvalues --- 0.05194 0.06274 0.06342 0.06442 0.06586 Eigenvalues --- 0.07786 0.07853 0.08035 0.08315 0.08759 Eigenvalues --- 0.08985 0.09702 0.11603 0.14963 0.14966 Eigenvalues --- 0.15911 0.19295 0.27394 0.34414 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34461 0.34597 0.36271 0.38653 0.38696 Eigenvalues --- 0.40827 0.446481000.000001000.000001000.00000 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 R10 1 0.63822 -0.52507 0.12261 -0.12261 -0.11751 R5 D38 D5 D33 D18 1 -0.11751 0.11452 -0.11452 0.11042 -0.11042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.09796 -0.00001 -0.03919 2 R2 -0.58404 -0.52507 0.00000 0.00574 3 R3 0.00410 0.00057 0.00002 0.00982 4 R4 0.00301 0.00264 0.00000 0.01398 5 R5 -0.05295 -0.11751 0.00000 0.01986 6 R6 0.00000 0.00035 -0.00002 0.02365 7 R7 0.58406 0.63822 0.00001 0.02781 8 R8 -0.00410 -0.00363 -0.00001 0.03847 9 R9 -0.00301 -0.00514 0.00000 0.04012 10 R10 -0.05295 -0.11751 -0.00003 0.05050 11 R11 -0.00301 -0.00514 0.00000 0.05194 12 R12 -0.00410 -0.00363 0.00000 0.06274 13 R13 0.05295 0.09796 0.00000 0.06342 14 R14 0.00000 0.00035 0.00000 0.06442 15 R15 0.00301 0.00264 0.00000 0.06586 16 R16 0.00410 0.00057 0.00000 0.07786 17 A1 0.10922 0.10450 0.00002 0.07853 18 A2 -0.04600 -0.05038 0.00002 0.08035 19 A3 -0.01373 -0.02603 0.00000 0.08315 20 A4 0.04354 -0.01956 0.00000 0.08759 21 A5 -0.00009 0.09326 0.00001 0.08985 22 A6 -0.02082 -0.01454 0.00002 0.09702 23 A7 0.00001 0.00044 0.00010 0.11603 24 A8 -0.00636 -0.00209 -0.00001 0.14963 25 A9 0.00636 0.00408 0.00000 0.14966 26 A10 -0.10924 -0.10301 0.00000 0.15911 27 A11 0.04595 0.03995 0.00000 0.19295 28 A12 0.01375 0.03187 0.00013 0.27394 29 A13 -0.04355 0.01760 0.00000 0.34414 30 A14 0.00010 -0.09523 0.00000 0.34437 31 A15 0.02082 0.02112 0.00000 0.34437 32 A16 -0.10924 -0.10301 0.00000 0.34437 33 A17 0.00010 -0.09523 0.00000 0.34441 34 A18 -0.04355 0.01760 0.00000 0.34441 35 A19 0.01375 0.03187 0.00000 0.34441 36 A20 0.04595 0.03995 -0.00002 0.34461 37 A21 0.02082 0.02112 0.00000 0.34597 38 A22 0.00001 0.00044 -0.00009 0.36271 39 A23 0.00636 0.00408 0.00002 0.38653 40 A24 -0.00636 -0.00209 0.00000 0.38696 41 A25 0.10922 0.10450 0.00000 0.40827 42 A26 -0.00009 0.09326 -0.00016 0.44648 43 A27 0.04354 -0.01956 0.000001000.00000 44 A28 -0.01373 -0.02603 0.000001000.00000 45 A29 -0.04600 -0.05038 0.000001000.00000 46 A30 -0.02082 -0.01454 0.000001000.00000 47 D1 0.05431 0.04974 0.000001000.00000 48 D2 0.05301 0.04165 0.000001000.00000 49 D3 0.16447 0.07519 0.000001000.00000 50 D4 0.16317 0.06710 0.000001000.00000 51 D5 -0.00591 -0.11452 0.000001000.00000 52 D6 -0.00721 -0.12261 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00208 -0.01501 0.000001000.00000 55 D9 0.01455 -0.02017 0.000001000.00000 56 D10 -0.01455 0.02017 0.000001000.00000 57 D11 -0.01663 0.00516 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00208 0.01501 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01663 -0.00516 0.000001000.00000 62 D16 0.05428 0.05340 0.000001000.00000 63 D17 0.16447 0.08542 0.000001000.00000 64 D18 -0.00592 -0.11042 0.000001000.00000 65 D19 0.05298 0.06023 0.000001000.00000 66 D20 0.16317 0.09226 0.000001000.00000 67 D21 -0.00721 -0.10358 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00211 -0.00937 0.000001000.00000 70 D24 0.01451 -0.00840 0.000001000.00000 71 D25 -0.01451 0.00840 0.000001000.00000 72 D26 -0.01662 -0.00098 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00211 0.00937 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01662 0.00098 0.000001000.00000 77 D31 -0.05428 -0.05340 0.000001000.00000 78 D32 -0.05298 -0.06023 0.000001000.00000 79 D33 0.00592 0.11042 0.000001000.00000 80 D34 0.00721 0.10358 0.000001000.00000 81 D35 -0.16447 -0.08542 0.000001000.00000 82 D36 -0.16317 -0.09226 0.000001000.00000 83 D37 -0.05431 -0.04974 0.000001000.00000 84 D38 0.00591 0.11452 0.000001000.00000 85 D39 -0.16447 -0.07519 0.000001000.00000 86 D40 -0.05301 -0.04165 0.000001000.00000 87 D41 0.00721 0.12261 0.000001000.00000 88 D42 -0.16317 -0.06710 0.000001000.00000 RFO step: Lambda0=1.472877181D-09 Lambda=-3.25201452D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025660 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.00D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00006 0.00000 -0.00015 -0.00015 2.63300 R2 4.16525 0.00010 0.00000 0.00124 0.00124 4.16649 R3 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 R4 2.05391 -0.00001 0.00000 -0.00004 -0.00004 2.05387 R5 2.63322 -0.00005 0.00000 -0.00011 -0.00011 2.63312 R6 2.06202 -0.00004 0.00000 -0.00005 -0.00005 2.06197 R7 4.16459 0.00007 0.00000 0.00108 0.00108 4.16567 R8 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R9 2.05389 0.00000 0.00000 -0.00003 -0.00003 2.05385 R10 2.63322 -0.00005 0.00000 -0.00011 -0.00011 2.63312 R11 2.05389 0.00000 0.00000 -0.00003 -0.00003 2.05385 R12 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.63315 -0.00006 0.00000 -0.00015 -0.00015 2.63300 R14 2.06202 -0.00004 0.00000 -0.00005 -0.00005 2.06197 R15 2.05391 -0.00001 0.00000 -0.00004 -0.00004 2.05387 R16 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05412 A1 1.80665 0.00000 0.00000 -0.00011 -0.00011 1.80654 A2 2.08975 0.00000 0.00000 0.00004 0.00004 2.08979 A3 2.07524 0.00000 0.00000 0.00003 0.00003 2.07527 A4 1.77970 0.00001 0.00000 -0.00001 -0.00001 1.77969 A5 1.58065 -0.00002 0.00000 -0.00026 -0.00026 1.58040 A6 1.99676 0.00001 0.00000 0.00012 0.00012 1.99688 A7 2.13262 0.00006 0.00000 0.00014 0.00014 2.13276 A8 2.04491 -0.00004 0.00000 -0.00004 -0.00004 2.04487 A9 2.04481 -0.00003 0.00000 0.00004 0.00004 2.04485 A10 1.80678 0.00000 0.00000 -0.00009 -0.00009 1.80669 A11 2.08981 -0.00002 0.00000 -0.00007 -0.00007 2.08974 A12 2.07507 0.00002 0.00000 0.00025 0.00025 2.07532 A13 1.77898 0.00003 0.00000 0.00014 0.00014 1.77911 A14 1.58108 -0.00003 0.00000 -0.00058 -0.00058 1.58050 A15 1.99696 0.00000 0.00000 0.00009 0.00009 1.99705 A16 1.80678 0.00000 0.00000 -0.00009 -0.00009 1.80669 A17 1.58108 -0.00003 0.00000 -0.00058 -0.00058 1.58050 A18 1.77898 0.00003 0.00000 0.00014 0.00014 1.77911 A19 2.07507 0.00002 0.00000 0.00025 0.00025 2.07532 A20 2.08981 -0.00002 0.00000 -0.00007 -0.00007 2.08974 A21 1.99696 0.00000 0.00000 0.00009 0.00009 1.99705 A22 2.13262 0.00006 0.00000 0.00014 0.00014 2.13276 A23 2.04481 -0.00003 0.00000 0.00004 0.00004 2.04485 A24 2.04491 -0.00004 0.00000 -0.00004 -0.00004 2.04487 A25 1.80665 0.00000 0.00000 -0.00011 -0.00011 1.80654 A26 1.58065 -0.00002 0.00000 -0.00026 -0.00026 1.58040 A27 1.77970 0.00001 0.00000 -0.00001 -0.00001 1.77969 A28 2.07524 0.00000 0.00000 0.00003 0.00003 2.07527 A29 2.08975 0.00000 0.00000 0.00004 0.00004 2.08979 A30 1.99676 0.00001 0.00000 0.00012 0.00012 1.99688 D1 1.12030 -0.00004 0.00000 0.00013 0.00013 1.12042 D2 -1.64293 -0.00003 0.00000 -0.00032 -0.00032 -1.64325 D3 3.08403 -0.00003 0.00000 0.00005 0.00005 3.08408 D4 0.32081 -0.00002 0.00000 -0.00039 -0.00039 0.32042 D5 -0.59527 -0.00001 0.00000 0.00049 0.00049 -0.59478 D6 2.92470 0.00000 0.00000 0.00004 0.00004 2.92474 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09379 0.00000 0.00000 0.00006 0.00006 -2.09373 D9 2.18020 0.00000 0.00000 0.00000 0.00000 2.18019 D10 -2.18020 0.00000 0.00000 0.00000 0.00000 -2.18019 D11 2.00920 0.00000 0.00000 0.00007 0.00007 2.00926 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09379 0.00000 0.00000 -0.00006 -0.00006 2.09373 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00920 0.00000 0.00000 -0.00007 -0.00007 -2.00926 D16 -1.12036 0.00004 0.00000 -0.00014 -0.00014 -1.12050 D17 -3.08330 0.00001 0.00000 -0.00021 -0.00021 -3.08352 D18 0.59574 0.00001 0.00000 -0.00080 -0.00080 0.59494 D19 1.64288 0.00003 0.00000 0.00029 0.00029 1.64318 D20 -0.32006 0.00000 0.00000 0.00022 0.00022 -0.31985 D21 -2.92421 0.00000 0.00000 -0.00037 -0.00037 -2.92457 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09375 0.00001 0.00000 0.00008 0.00008 2.09384 D24 -2.18000 0.00001 0.00000 0.00005 0.00005 -2.17995 D25 2.18000 -0.00001 0.00000 -0.00005 -0.00005 2.17995 D26 -2.00943 0.00000 0.00000 0.00003 0.00003 -2.00940 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09375 -0.00001 0.00000 -0.00008 -0.00008 -2.09384 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00943 0.00000 0.00000 -0.00003 -0.00003 2.00940 D31 1.12036 -0.00004 0.00000 0.00014 0.00014 1.12050 D32 -1.64288 -0.00003 0.00000 -0.00029 -0.00029 -1.64318 D33 -0.59574 -0.00001 0.00000 0.00080 0.00080 -0.59494 D34 2.92421 0.00000 0.00000 0.00037 0.00037 2.92457 D35 3.08330 -0.00001 0.00000 0.00021 0.00021 3.08352 D36 0.32006 0.00000 0.00000 -0.00022 -0.00022 0.31985 D37 -1.12030 0.00004 0.00000 -0.00013 -0.00013 -1.12042 D38 0.59527 0.00001 0.00000 -0.00049 -0.00049 0.59478 D39 -3.08403 0.00003 0.00000 -0.00005 -0.00005 -3.08408 D40 1.64293 0.00003 0.00000 0.00032 0.00032 1.64325 D41 -2.92470 0.00000 0.00000 -0.00004 -0.00004 -2.92474 D42 -0.32081 0.00002 0.00000 0.00039 0.00039 -0.32042 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.618657D-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) 2.2042 3.3643 1.5482 -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) 1.3934 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0912 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2038 1.5482 3.3643 -DE/DX = 0.0001 ! ! 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) 1.3934 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 = 0.0 ! ! 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) 103.5136 60.9821 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7336 121.8653 112.9024 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9026 121.659 113.049 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9695 98.0324 111.4216 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5647 112.0147 112.9208 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4059 116.4752 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.1903 125.2997 125.2997 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.1646 118.9768 115.7191 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.159 115.7191 118.9768 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5207 100.0 60.9821 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7373 112.9024 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8926 113.049 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9279 111.4216 98.0324 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5895 112.9208 112.0147 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4177 106.6521 116.4752 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5207 100.0 60.9821 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5895 112.9208 112.0147 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9279 111.4216 98.0324 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8926 113.049 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7373 112.9024 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4177 106.6521 116.4752 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.1903 125.2997 125.2997 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.159 115.7191 118.9768 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1646 118.9768 115.7191 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5136 60.9821 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5647 112.0147 112.9208 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9695 98.0324 111.4216 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9026 121.659 113.049 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7336 121.8653 112.9024 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4059 116.4752 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1883 98.5948 118.5996 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.1327 -80.6075 -60.6259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.702 179.5813 -122.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.381 0.3789 57.8697 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.1063 -0.7016 -1.7185 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5727 -179.904 179.0561 -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) -119.9654 -115.0321 -120.4109 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9161 122.1007 119.582 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9161 -122.1007 -119.582 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1185 122.8672 120.0071 -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) 119.9654 115.0321 120.4109 -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) -115.1185 -122.8672 -120.0071 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1918 -118.5996 -98.5948 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6602 122.9048 -179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.1332 1.7185 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.1303 60.6259 80.6075 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.3381 -57.8697 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5447 -179.0561 179.904 -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) 119.9631 120.4109 115.0321 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.905 -119.582 -122.1007 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.905 119.582 122.1007 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1319 -120.0071 -122.8672 -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) -119.9631 -120.4109 -115.0321 -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) 115.1319 120.0071 122.8672 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1918 118.5996 98.5948 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.1303 -60.6259 -80.6075 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.1332 -1.7185 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5447 179.0561 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6602 -122.9048 179.5813 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.3381 57.8697 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1883 -98.5948 -118.5996 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.1063 0.7016 1.7185 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.702 -179.5813 122.9048 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.1327 80.6075 60.6259 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5727 179.904 -179.0561 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.381 -0.3789 -57.8697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685541 -2.721664 0.236919 2 6 0 -1.428111 -1.555027 0.066278 3 6 0 -0.891804 -0.413771 -0.526671 4 6 0 0.703422 0.190603 0.868587 5 6 0 0.638749 -0.771968 1.874050 6 6 0 0.909940 -2.117194 1.632400 7 1 0 -1.126489 -3.570782 0.752799 8 1 0 -2.298054 -1.419461 0.710860 9 1 0 0.035818 -0.535241 2.752172 10 1 0 1.666619 -2.376595 0.896559 11 1 0 0.795352 -2.842666 2.433730 12 1 0 0.055629 -2.986941 -0.512487 13 1 0 -1.489282 0.492015 -0.590762 14 1 0 -0.164356 -0.529651 -1.325844 15 1 0 1.447059 0.080856 0.083574 16 1 0 0.431182 1.219609 1.088965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393403 0.000000 3 C 2.439669 1.393442 0.000000 4 C 3.287784 2.869557 2.203806 0.000000 5 C 2.869713 2.855369 2.869557 1.393442 0.000000 6 C 2.204158 2.869713 3.287784 2.439669 1.393403 7 H 1.087000 2.150710 3.414504 4.184495 3.493798 8 H 2.126159 1.091175 2.126132 3.409699 3.224449 9 H 3.409882 3.224449 3.409699 2.126132 1.091175 10 H 2.467154 3.307823 3.524740 2.742086 2.141689 11 H 2.652105 3.493798 4.184495 3.414504 2.150710 12 H 1.086882 2.141689 2.742086 3.524740 3.307823 13 H 3.414497 2.150773 1.086985 2.651132 3.493060 14 H 2.742040 2.141606 1.086869 2.467252 3.308023 15 H 3.524999 3.308023 2.467252 1.086869 2.141606 16 H 4.184100 3.493060 2.651132 1.086985 2.150773 6 7 8 9 10 6 C 0.000000 7 H 2.652105 0.000000 8 H 3.409882 2.450001 0.000000 9 H 2.126159 3.816144 3.224246 0.000000 10 H 1.086882 3.041085 4.082796 3.081135 0.000000 11 H 1.087000 2.655024 3.816144 2.450001 1.827354 12 H 2.467154 1.827354 3.081135 4.082796 2.225583 13 H 4.184100 4.294542 2.449912 3.815284 4.516720 14 H 3.524999 3.807221 3.081005 4.082929 3.420928 15 H 2.742040 4.517242 4.082929 3.081005 2.597733 16 H 3.414497 5.048484 3.815284 2.449912 3.807363 11 12 13 14 15 11 H 0.000000 12 H 3.041085 0.000000 13 H 5.048484 3.807363 0.000000 14 H 4.517242 2.597733 1.827451 0.000000 15 H 3.807221 3.420928 3.040703 2.226170 0.000000 16 H 4.294542 4.516720 2.653122 3.040703 1.827451 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 -0.371275 1.175393 1.102079 2 6 0 -0.371275 -0.179433 1.427684 3 6 0 0.690319 -1.021197 1.101903 4 6 0 0.690319 -1.021197 -1.101903 5 6 0 -0.371275 -0.179433 -1.427684 6 6 0 -0.371275 1.175393 -1.102079 7 1 0 -1.243226 1.784039 1.327512 8 1 0 -1.339567 -0.647467 1.612123 9 1 0 -1.339567 -0.647467 -1.612123 10 1 0 0.570275 1.718239 -1.112792 11 1 0 -1.243226 1.784039 -1.327512 12 1 0 0.570275 1.718239 1.112792 13 1 0 0.625267 -2.082720 1.326561 14 1 0 1.700636 -0.620672 1.113085 15 1 0 1.700636 -0.620672 -1.113085 16 1 0 0.625267 -2.082720 -1.326561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431881 3.5723290 2.2831404 ********************************************************************** 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 -- -10.18444 -10.18444 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79559 -0.75748 -0.68446 -0.63873 Alpha occ. eigenvalues -- -0.56269 -0.52542 -0.47622 -0.44906 -0.43514 Alpha occ. eigenvalues -- -0.39869 -0.37906 -0.36765 -0.35421 -0.34054 Alpha occ. eigenvalues -- -0.33396 -0.22897 -0.21252 Alpha virt. eigenvalues -- 0.00146 0.00893 0.09661 0.11570 0.12933 Alpha virt. eigenvalues -- 0.13508 0.14051 0.17727 0.18718 0.19098 Alpha virt. eigenvalues -- 0.19588 0.23222 0.23477 0.26857 0.32823 Alpha virt. eigenvalues -- 0.36271 0.40837 0.48505 0.49978 0.54636 Alpha virt. eigenvalues -- 0.55133 0.55861 0.58257 0.60960 0.62022 Alpha virt. eigenvalues -- 0.64514 0.64790 0.67164 0.70512 0.72840 Alpha virt. eigenvalues -- 0.78171 0.79569 0.83964 0.85387 0.87099 Alpha virt. eigenvalues -- 0.87683 0.88156 0.89946 0.91144 0.92628 Alpha virt. eigenvalues -- 0.94173 0.95475 0.98044 1.01320 1.09427 Alpha virt. eigenvalues -- 1.13679 1.21516 1.21947 1.27683 1.42523 Alpha virt. eigenvalues -- 1.53001 1.53175 1.53305 1.60843 1.64586 Alpha virt. eigenvalues -- 1.73598 1.78085 1.81269 1.86648 1.89469 Alpha virt. eigenvalues -- 1.96364 2.01960 2.05499 2.05724 2.06571 Alpha virt. eigenvalues -- 2.07175 2.13807 2.17931 2.25908 2.25951 Alpha virt. eigenvalues -- 2.30187 2.31308 2.35458 2.50832 2.51875 Alpha virt. eigenvalues -- 2.56695 2.58135 2.76027 2.81146 2.84997 Alpha virt. eigenvalues -- 2.89254 4.11780 4.27105 4.29098 4.38754 Alpha virt. eigenvalues -- 4.42733 4.53573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092888 0.566510 -0.042804 -0.021288 -0.023478 0.107819 2 C 0.566510 4.724694 0.566400 -0.023500 -0.041824 -0.023478 3 C -0.042804 0.566400 5.092958 0.107902 -0.023500 -0.021288 4 C -0.021288 -0.023500 0.107902 5.092958 0.566400 -0.042804 5 C -0.023478 -0.041824 -0.023500 0.566400 4.724694 0.566510 6 C 0.107819 -0.023478 -0.021288 -0.042804 0.566510 5.092888 7 H 0.364828 -0.025880 0.005213 0.000208 0.000375 -0.007245 8 H -0.054211 0.377148 -0.054225 0.000341 -0.001139 0.000337 9 H 0.000337 -0.001139 0.000341 -0.054225 0.377148 -0.054211 10 H -0.013178 -0.001343 0.001189 -0.008946 -0.035413 0.370473 11 H -0.007245 0.000375 0.000208 0.005213 -0.025880 0.364828 12 H 0.370473 -0.035413 -0.008946 0.001189 -0.001343 -0.013178 13 H 0.005213 -0.025884 0.364834 -0.007267 0.000375 0.000208 14 H -0.008948 -0.035409 0.370478 -0.013167 -0.001341 0.001187 15 H 0.001187 -0.001341 -0.013167 0.370478 -0.035409 -0.008948 16 H 0.000208 0.000375 -0.007267 0.364834 -0.025884 0.005213 7 8 9 10 11 12 1 C 0.364828 -0.054211 0.000337 -0.013178 -0.007245 0.370473 2 C -0.025880 0.377148 -0.001139 -0.001343 0.000375 -0.035413 3 C 0.005213 -0.054225 0.000341 0.001189 0.000208 -0.008946 4 C 0.000208 0.000341 -0.054225 -0.008946 0.005213 0.001189 5 C 0.000375 -0.001139 0.377148 -0.035413 -0.025880 -0.001343 6 C -0.007245 0.000337 -0.054211 0.370473 0.364828 -0.013178 7 H 0.567556 -0.007016 0.000055 0.000868 -0.001485 -0.041523 8 H -0.007016 0.617560 -0.000317 -0.000052 0.000055 0.005747 9 H 0.000055 -0.000317 0.617560 0.005747 -0.007016 -0.000052 10 H 0.000868 -0.000052 0.005747 0.575680 -0.041523 -0.003884 11 H -0.001485 0.000055 -0.007016 -0.041523 0.567556 0.000868 12 H -0.041523 0.005747 -0.000052 -0.003884 0.000868 0.575680 13 H -0.000209 -0.007018 0.000055 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005747 -0.000052 -0.000175 -0.000008 0.005015 15 H -0.000008 -0.000052 0.005747 0.005015 -0.000054 -0.000175 16 H -0.000002 0.000055 -0.007018 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008948 0.001187 0.000208 2 C -0.025884 -0.035409 -0.001341 0.000375 3 C 0.364834 0.370478 -0.013167 -0.007267 4 C -0.007267 -0.013167 0.370478 0.364834 5 C 0.000375 -0.001341 -0.035409 -0.025884 6 C 0.000208 0.001187 -0.008948 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007018 0.005747 -0.000052 0.000055 9 H 0.000055 -0.000052 0.005747 -0.007018 10 H -0.000008 -0.000175 0.005015 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005015 -0.000175 -0.000008 13 H 0.567546 -0.041509 0.000868 -0.001489 14 H -0.041509 0.575627 -0.003886 0.000868 15 H 0.000868 -0.003886 0.575627 -0.041509 16 H -0.001489 0.000868 -0.041509 0.567546 Mulliken charges: 1 1 C -0.338312 2 C -0.020290 3 C -0.338328 4 C -0.338328 5 C -0.020290 6 C -0.338312 7 H 0.144319 8 H 0.117040 9 H 0.117040 10 H 0.145604 11 H 0.144319 12 H 0.145604 13 H 0.144340 14 H 0.145626 15 H 0.145626 16 H 0.144340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048389 2 C 0.096750 3 C -0.048362 4 C -0.048362 5 C 0.096750 6 C -0.048389 Electronic spatial extent (au): = 605.0305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0265 Z= 0.0000 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6043 YY= -35.5763 ZZ= -42.4991 XY= -0.0156 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2889 YY= 2.3170 ZZ= -4.6059 XY= -0.0156 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0931 YYY= -1.5389 ZZZ= 0.0000 XYY= -0.3956 XXY= 1.3890 XXZ= 0.0000 XZZ= -2.2529 YZZ= -1.0836 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.5077 YYYY= -277.7288 ZZZZ= -435.5218 XXXY= 44.8476 XXXZ= 0.0000 YYYX= 42.9435 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0794 XXZZ= -86.5895 YYZZ= -111.7170 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8369 N-N= 2.252126722185D+02 E-N=-9.925729944204D+02 KE= 2.321696018637D+02 Symmetry A' KE= 1.160477519494D+02 Symmetry A" KE= 1.161218499142D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|AL1913|22-Oct -2015|0||# opt=(qst2,modredundant) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,-0.6855405935,- 2.7216643394,0.2369192068|C,-1.4281113311,-1.5550273117,0.0662784439|C ,-0.891803915,-0.4137709235,-0.5266712998|C,0.7034224454,0.1906029008, 0.8685870385|C,0.6387492813,-0.7719682528,1.8740497891|C,0.909940425,- 2.1171940343,1.6324002808|H,-1.1264890492,-3.5707820238,0.7527991582|H ,-2.2980543117,-1.4194614953,0.7108596515|H,0.0358178751,-0.5352413659 ,2.7521715994|H,1.6666185816,-2.3765951999,0.8965590625|H,0.7953520805 ,-2.8426656247,2.4337297945|H,0.0556285372,-2.9869413164,-0.5124869188 |H,-1.4892823992,0.492014538,-0.5907617154|H,-0.1643561483,-0.52965092 5,-1.3258438455|H,1.4470585303,0.0808560701,0.0835735404|H,0.431181934 6,1.2196093187,1.0889647119||Version=EM64W-G09RevD.01|State=1-A'|HF=-2 34.5430775|RMSD=3.491e-009|RMSF=3.957e-005|Dipole=0.0167119,-0.0040082 ,-0.0173709|Quadrupole=-0.986251,1.3396628,-0.3534118,-1.0196851,-2.34 58777,-0.8977817|PG=CS [X(C6H10)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:12:25 2015. 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=-5,75=-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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6855405935,-2.7216643394,0.2369192068 C,0,-1.4281113311,-1.5550273117,0.0662784439 C,0,-0.891803915,-0.4137709235,-0.5266712998 C,0,0.7034224454,0.1906029008,0.8685870385 C,0,0.6387492813,-0.7719682528,1.8740497891 C,0,0.909940425,-2.1171940343,1.6324002808 H,0,-1.1264890492,-3.5707820238,0.7527991582 H,0,-2.2980543117,-1.4194614953,0.7108596515 H,0,0.0358178751,-0.5352413659,2.7521715994 H,0,1.6666185816,-2.3765951999,0.8965590625 H,0,0.7953520805,-2.8426656247,2.4337297945 H,0,0.0556285372,-2.9869413164,-0.5124869188 H,0,-1.4892823992,0.492014538,-0.5907617154 H,0,-0.1643561483,-0.529650925,-1.3258438455 H,0,1.4470585303,0.0808560701,0.0835735404 H,0,0.4311819346,1.2196093187,1.0889647119 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) 2.2042 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) 1.3934 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2038 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) 1.3934 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) 103.5136 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7336 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9026 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9695 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5647 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.1903 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1646 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.159 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5207 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7373 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8926 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9279 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5895 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4177 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5207 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5895 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9279 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8926 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7373 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4177 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.1903 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.159 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1646 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5136 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5647 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9695 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9026 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7336 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4059 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1883 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.1327 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.702 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.381 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.1063 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5727 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9654 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.9161 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9161 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1185 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9654 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1185 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1918 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6602 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.1332 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.1303 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.3381 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5447 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9631 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.905 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.905 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1319 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9631 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1319 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1918 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.1303 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.1332 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5447 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6602 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.3381 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1883 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.1063 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.702 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.1327 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5727 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.381 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 -0.685541 -2.721664 0.236919 2 6 0 -1.428111 -1.555027 0.066278 3 6 0 -0.891804 -0.413771 -0.526671 4 6 0 0.703422 0.190603 0.868587 5 6 0 0.638749 -0.771968 1.874050 6 6 0 0.909940 -2.117194 1.632400 7 1 0 -1.126489 -3.570782 0.752799 8 1 0 -2.298054 -1.419461 0.710860 9 1 0 0.035818 -0.535241 2.752172 10 1 0 1.666619 -2.376595 0.896559 11 1 0 0.795352 -2.842666 2.433730 12 1 0 0.055629 -2.986941 -0.512487 13 1 0 -1.489282 0.492015 -0.590762 14 1 0 -0.164356 -0.529651 -1.325844 15 1 0 1.447059 0.080856 0.083574 16 1 0 0.431182 1.219609 1.088965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393403 0.000000 3 C 2.439669 1.393442 0.000000 4 C 3.287784 2.869557 2.203806 0.000000 5 C 2.869713 2.855369 2.869557 1.393442 0.000000 6 C 2.204158 2.869713 3.287784 2.439669 1.393403 7 H 1.087000 2.150710 3.414504 4.184495 3.493798 8 H 2.126159 1.091175 2.126132 3.409699 3.224449 9 H 3.409882 3.224449 3.409699 2.126132 1.091175 10 H 2.467154 3.307823 3.524740 2.742086 2.141689 11 H 2.652105 3.493798 4.184495 3.414504 2.150710 12 H 1.086882 2.141689 2.742086 3.524740 3.307823 13 H 3.414497 2.150773 1.086985 2.651132 3.493060 14 H 2.742040 2.141606 1.086869 2.467252 3.308023 15 H 3.524999 3.308023 2.467252 1.086869 2.141606 16 H 4.184100 3.493060 2.651132 1.086985 2.150773 6 7 8 9 10 6 C 0.000000 7 H 2.652105 0.000000 8 H 3.409882 2.450001 0.000000 9 H 2.126159 3.816144 3.224246 0.000000 10 H 1.086882 3.041085 4.082796 3.081135 0.000000 11 H 1.087000 2.655024 3.816144 2.450001 1.827354 12 H 2.467154 1.827354 3.081135 4.082796 2.225583 13 H 4.184100 4.294542 2.449912 3.815284 4.516720 14 H 3.524999 3.807221 3.081005 4.082929 3.420928 15 H 2.742040 4.517242 4.082929 3.081005 2.597733 16 H 3.414497 5.048484 3.815284 2.449912 3.807363 11 12 13 14 15 11 H 0.000000 12 H 3.041085 0.000000 13 H 5.048484 3.807363 0.000000 14 H 4.517242 2.597733 1.827451 0.000000 15 H 3.807221 3.420928 3.040703 2.226170 0.000000 16 H 4.294542 4.516720 2.653122 3.040703 1.827451 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 -0.371275 1.175393 1.102079 2 6 0 -0.371275 -0.179433 1.427684 3 6 0 0.690319 -1.021197 1.101903 4 6 0 0.690319 -1.021197 -1.101903 5 6 0 -0.371275 -0.179433 -1.427684 6 6 0 -0.371275 1.175393 -1.102079 7 1 0 -1.243226 1.784039 1.327512 8 1 0 -1.339567 -0.647467 1.612123 9 1 0 -1.339567 -0.647467 -1.612123 10 1 0 0.570275 1.718239 -1.112792 11 1 0 -1.243226 1.784039 -1.327512 12 1 0 0.570275 1.718239 1.112792 13 1 0 0.625267 -2.082720 1.326561 14 1 0 1.700636 -0.620672 1.113085 15 1 0 1.700636 -0.620672 -1.113085 16 1 0 0.625267 -2.082720 -1.326561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431881 3.5723290 2.2831404 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 225.2126722185 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: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\boat_QTS2_work_2_631Gd.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) = -234.543077519 A.U. after 1 cycles NFock= 1 Conv=0.19D-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=27979634. 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 8.36D+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= 7.54D-06 3.20D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D-08 1.56D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.55D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.13D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 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 -- -10.18444 -10.18444 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79559 -0.75748 -0.68446 -0.63873 Alpha occ. eigenvalues -- -0.56269 -0.52542 -0.47622 -0.44906 -0.43514 Alpha occ. eigenvalues -- -0.39869 -0.37906 -0.36765 -0.35421 -0.34054 Alpha occ. eigenvalues -- -0.33396 -0.22897 -0.21252 Alpha virt. eigenvalues -- 0.00146 0.00893 0.09661 0.11570 0.12933 Alpha virt. eigenvalues -- 0.13508 0.14051 0.17727 0.18718 0.19098 Alpha virt. eigenvalues -- 0.19588 0.23222 0.23477 0.26857 0.32823 Alpha virt. eigenvalues -- 0.36271 0.40837 0.48505 0.49978 0.54636 Alpha virt. eigenvalues -- 0.55133 0.55861 0.58257 0.60960 0.62022 Alpha virt. eigenvalues -- 0.64514 0.64790 0.67164 0.70512 0.72840 Alpha virt. eigenvalues -- 0.78171 0.79569 0.83964 0.85387 0.87099 Alpha virt. eigenvalues -- 0.87683 0.88156 0.89946 0.91144 0.92628 Alpha virt. eigenvalues -- 0.94173 0.95475 0.98044 1.01320 1.09427 Alpha virt. eigenvalues -- 1.13679 1.21516 1.21947 1.27683 1.42523 Alpha virt. eigenvalues -- 1.53001 1.53175 1.53305 1.60843 1.64586 Alpha virt. eigenvalues -- 1.73598 1.78085 1.81269 1.86648 1.89469 Alpha virt. eigenvalues -- 1.96364 2.01960 2.05499 2.05724 2.06571 Alpha virt. eigenvalues -- 2.07175 2.13807 2.17931 2.25908 2.25951 Alpha virt. eigenvalues -- 2.30187 2.31308 2.35458 2.50832 2.51875 Alpha virt. eigenvalues -- 2.56695 2.58135 2.76027 2.81146 2.84997 Alpha virt. eigenvalues -- 2.89254 4.11780 4.27105 4.29098 4.38754 Alpha virt. eigenvalues -- 4.42733 4.53573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092888 0.566510 -0.042804 -0.021288 -0.023478 0.107819 2 C 0.566510 4.724694 0.566400 -0.023500 -0.041824 -0.023478 3 C -0.042804 0.566400 5.092958 0.107902 -0.023500 -0.021288 4 C -0.021288 -0.023500 0.107902 5.092958 0.566400 -0.042804 5 C -0.023478 -0.041824 -0.023500 0.566400 4.724694 0.566510 6 C 0.107819 -0.023478 -0.021288 -0.042804 0.566510 5.092888 7 H 0.364828 -0.025880 0.005213 0.000208 0.000375 -0.007245 8 H -0.054211 0.377148 -0.054225 0.000341 -0.001139 0.000337 9 H 0.000337 -0.001139 0.000341 -0.054225 0.377148 -0.054211 10 H -0.013178 -0.001343 0.001189 -0.008946 -0.035413 0.370473 11 H -0.007245 0.000375 0.000208 0.005213 -0.025880 0.364828 12 H 0.370473 -0.035413 -0.008946 0.001189 -0.001343 -0.013178 13 H 0.005213 -0.025884 0.364834 -0.007267 0.000375 0.000208 14 H -0.008948 -0.035409 0.370478 -0.013167 -0.001341 0.001187 15 H 0.001187 -0.001341 -0.013167 0.370478 -0.035409 -0.008948 16 H 0.000208 0.000375 -0.007267 0.364834 -0.025884 0.005213 7 8 9 10 11 12 1 C 0.364828 -0.054211 0.000337 -0.013178 -0.007245 0.370473 2 C -0.025880 0.377148 -0.001139 -0.001343 0.000375 -0.035413 3 C 0.005213 -0.054225 0.000341 0.001189 0.000208 -0.008946 4 C 0.000208 0.000341 -0.054225 -0.008946 0.005213 0.001189 5 C 0.000375 -0.001139 0.377148 -0.035413 -0.025880 -0.001343 6 C -0.007245 0.000337 -0.054211 0.370473 0.364828 -0.013178 7 H 0.567556 -0.007016 0.000055 0.000868 -0.001485 -0.041523 8 H -0.007016 0.617560 -0.000317 -0.000052 0.000055 0.005747 9 H 0.000055 -0.000317 0.617560 0.005747 -0.007016 -0.000052 10 H 0.000868 -0.000052 0.005747 0.575680 -0.041523 -0.003884 11 H -0.001485 0.000055 -0.007016 -0.041523 0.567556 0.000868 12 H -0.041523 0.005747 -0.000052 -0.003884 0.000868 0.575680 13 H -0.000209 -0.007018 0.000055 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005747 -0.000052 -0.000175 -0.000008 0.005015 15 H -0.000008 -0.000052 0.005747 0.005015 -0.000054 -0.000175 16 H -0.000002 0.000055 -0.007018 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008948 0.001187 0.000208 2 C -0.025884 -0.035409 -0.001341 0.000375 3 C 0.364834 0.370478 -0.013167 -0.007267 4 C -0.007267 -0.013167 0.370478 0.364834 5 C 0.000375 -0.001341 -0.035409 -0.025884 6 C 0.000208 0.001187 -0.008948 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007018 0.005747 -0.000052 0.000055 9 H 0.000055 -0.000052 0.005747 -0.007018 10 H -0.000008 -0.000175 0.005015 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005015 -0.000175 -0.000008 13 H 0.567546 -0.041509 0.000868 -0.001489 14 H -0.041509 0.575627 -0.003886 0.000868 15 H 0.000868 -0.003886 0.575627 -0.041509 16 H -0.001489 0.000868 -0.041509 0.567546 Mulliken charges: 1 1 C -0.338312 2 C -0.020290 3 C -0.338328 4 C -0.338328 5 C -0.020290 6 C -0.338312 7 H 0.144319 8 H 0.117040 9 H 0.117040 10 H 0.145604 11 H 0.144319 12 H 0.145604 13 H 0.144340 14 H 0.145626 15 H 0.145626 16 H 0.144340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048389 2 C 0.096750 3 C -0.048362 4 C -0.048362 5 C 0.096750 6 C -0.048389 APT charges: 1 1 C 0.081803 2 C -0.123038 3 C 0.081767 4 C 0.081767 5 C -0.123038 6 C 0.081803 7 H -0.008555 8 H 0.004415 9 H 0.004415 10 H -0.013936 11 H -0.008555 12 H -0.013936 13 H -0.008537 14 H -0.013921 15 H -0.013921 16 H -0.008537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059313 2 C -0.118623 3 C 0.059310 4 C 0.059310 5 C -0.118623 6 C 0.059313 Electronic spatial extent (au): = 605.0305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0562 Y= 0.0265 Z= 0.0000 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6043 YY= -35.5763 ZZ= -42.4991 XY= -0.0156 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2889 YY= 2.3170 ZZ= -4.6059 XY= -0.0156 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0931 YYY= -1.5389 ZZZ= 0.0000 XYY= -0.3956 XXY= 1.3890 XXZ= 0.0000 XZZ= -2.2529 YZZ= -1.0836 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.5077 YYYY= -277.7288 ZZZZ= -435.5217 XXXY= 44.8476 XXXZ= 0.0000 YYYX= 42.9435 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0794 XXZZ= -86.5895 YYZZ= -111.7170 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8369 N-N= 2.252126722185D+02 E-N=-9.925729986826D+02 KE= 2.321696031917D+02 Symmetry A' KE= 1.160477526274D+02 Symmetry A" KE= 1.161218505643D+02 Exact polarizability: 60.109 -10.046 76.050 0.000 0.000 72.705 Approx polarizability: 92.735 -22.817 128.945 0.000 0.000 124.714 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 --- -533.4836 -11.7497 -0.0009 -0.0004 -0.0001 2.4077 Low frequencies --- 4.7520 133.8495 260.5719 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6527668 1.0758399 4.6231623 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 -- -533.4835 133.8490 260.5719 Red. masses -- 9.2110 2.2386 6.8072 Frc consts -- 1.5445 0.0236 0.2723 IR Inten -- 0.3147 0.0000 0.2965 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 0.04 0.00 0.02 0.28 8 1 -0.01 0.01 0.00 -0.08 0.17 0.00 -0.01 -0.01 0.20 9 1 -0.01 0.01 0.00 0.08 -0.17 0.00 -0.01 -0.01 -0.20 10 1 0.00 -0.04 0.15 -0.25 0.12 -0.11 0.02 -0.01 -0.14 11 1 -0.03 0.00 -0.20 -0.28 -0.18 0.04 0.00 0.02 -0.28 12 1 0.00 -0.04 -0.15 0.25 -0.12 -0.11 0.02 -0.01 0.14 13 1 0.01 0.02 -0.20 -0.31 -0.11 -0.04 0.02 -0.02 0.28 14 1 0.03 -0.02 0.15 -0.06 -0.28 0.11 0.00 0.02 0.14 15 1 0.03 -0.02 -0.15 0.06 0.28 0.11 0.00 0.02 -0.14 16 1 0.01 0.02 0.20 0.31 0.11 -0.04 0.02 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 339.5853 383.4579 401.1583 Red. masses -- 4.4937 2.0929 2.0870 Frc consts -- 0.3053 0.1813 0.1979 IR Inten -- 0.0000 5.6717 0.1542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 0.20 -0.07 -0.04 -0.08 -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 -0.21 -0.08 -0.03 -0.07 -0.03 -0.05 -0.04 4 6 0.11 -0.12 -0.21 0.08 0.03 -0.07 -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 -0.16 0.20 0.07 0.04 -0.08 -0.06 0.01 0.04 7 1 -0.02 0.16 0.24 -0.05 -0.02 -0.02 -0.08 -0.06 0.07 8 1 -0.07 0.15 0.00 0.06 0.03 0.54 0.15 0.07 0.52 9 1 0.07 -0.15 0.00 -0.06 -0.03 0.54 0.15 0.07 -0.52 10 1 0.03 -0.16 0.21 0.09 0.02 -0.26 -0.12 0.12 0.18 11 1 0.02 -0.16 0.24 0.05 0.02 -0.02 -0.08 -0.06 -0.07 12 1 -0.03 0.16 0.21 -0.09 -0.02 -0.26 -0.12 0.12 -0.18 13 1 -0.10 0.12 -0.24 -0.05 -0.02 -0.02 -0.10 -0.03 0.07 14 1 -0.11 0.13 -0.21 -0.07 -0.05 -0.26 0.02 -0.17 -0.18 15 1 0.11 -0.13 -0.21 0.07 0.05 -0.26 0.02 -0.17 0.18 16 1 0.10 -0.12 -0.24 0.05 0.02 -0.02 -0.10 -0.03 -0.07 7 8 9 A" A' A' Frequencies -- 404.3535 437.0048 747.6894 Red. masses -- 1.7301 1.8296 1.4163 Frc consts -- 0.1667 0.2059 0.4665 IR Inten -- 2.6586 0.0468 0.0105 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 0.09 -0.01 -0.02 0.09 -0.03 0.00 0.03 0.00 4 6 0.01 -0.09 -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 0.24 0.16 0.02 0.22 0.14 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 0.07 -0.21 11 1 -0.24 -0.16 0.02 0.22 0.14 -0.01 -0.11 -0.08 0.38 12 1 0.21 -0.31 -0.06 0.18 -0.29 -0.10 -0.03 0.07 0.21 13 1 0.27 0.09 0.02 0.25 0.08 0.01 -0.13 -0.04 -0.38 14 1 -0.11 0.36 -0.06 -0.11 0.32 -0.10 0.04 -0.07 0.21 15 1 0.11 -0.36 -0.06 -0.11 0.32 0.10 0.04 -0.07 -0.21 16 1 -0.27 -0.09 0.02 0.25 0.08 -0.01 -0.13 -0.04 0.38 10 11 12 A" A' A' Frequencies -- 768.3911 784.9615 834.5726 Red. masses -- 1.4578 1.1044 1.1014 Frc consts -- 0.5071 0.4010 0.4520 IR Inten -- 40.6431 2.4261 22.6786 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 -0.01 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.00 0.00 -0.02 0.04 0.00 3 6 0.00 0.04 -0.03 0.03 0.03 0.02 0.03 -0.01 0.00 4 6 0.00 -0.04 -0.03 0.03 0.03 -0.02 0.03 -0.01 0.00 5 6 -0.01 0.00 0.13 0.00 0.00 0.00 -0.02 0.04 0.00 6 6 -0.03 0.02 -0.03 -0.04 -0.01 0.02 -0.01 -0.03 0.00 7 1 -0.06 -0.02 -0.39 0.15 0.14 0.30 -0.03 0.05 -0.37 8 1 -0.07 -0.03 -0.35 0.03 -0.05 0.00 -0.03 0.06 0.00 9 1 0.07 0.03 -0.35 0.03 -0.05 0.00 -0.03 0.06 0.00 10 1 0.00 -0.03 0.14 0.06 -0.18 0.28 0.01 -0.07 0.32 11 1 0.06 0.02 -0.39 0.15 0.14 -0.30 -0.03 0.05 0.37 12 1 0.00 0.03 0.14 0.06 -0.18 -0.28 0.01 -0.07 -0.32 13 1 -0.05 -0.03 -0.39 -0.21 -0.03 -0.30 -0.02 0.06 0.37 14 1 0.03 -0.02 0.14 0.10 -0.16 0.28 0.05 -0.05 0.32 15 1 -0.03 0.02 0.14 0.10 -0.16 -0.28 0.05 -0.05 -0.32 16 1 0.05 0.03 -0.39 -0.21 -0.03 0.30 -0.02 0.06 -0.37 13 14 15 A" A" A' Frequencies -- 864.9053 961.9922 982.2265 Red. masses -- 1.1945 1.0604 1.2503 Frc consts -- 0.5265 0.5782 0.7107 IR Inten -- 0.0000 0.0001 2.4774 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 0.01 0.00 0.08 3 6 0.04 0.05 0.00 -0.02 -0.02 0.01 0.00 -0.02 -0.04 4 6 -0.04 -0.05 0.00 0.02 0.02 0.01 0.00 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 0.35 8 1 0.05 -0.11 0.00 -0.10 0.20 0.00 -0.06 -0.03 -0.29 9 1 -0.05 0.11 0.00 0.10 -0.20 0.00 -0.06 -0.03 0.29 10 1 -0.03 0.17 -0.29 0.11 -0.25 -0.22 0.02 -0.02 -0.27 11 1 -0.12 -0.15 0.30 0.07 0.22 0.21 0.08 0.03 -0.35 12 1 0.03 -0.17 -0.29 -0.11 0.25 -0.22 0.02 -0.02 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 -0.01 0.02 0.26 15 1 -0.11 0.13 0.29 0.13 -0.25 0.22 -0.01 0.02 -0.26 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 -- 991.4597 1013.8410 1021.8075 Red. masses -- 1.0813 1.3836 1.2404 Frc consts -- 0.6262 0.8379 0.7630 IR Inten -- 0.0949 0.2761 0.0049 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 0.07 -0.01 0.01 0.07 4 6 -0.02 -0.03 -0.01 -0.03 0.03 0.07 0.01 -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 -0.37 0.06 -0.04 0.33 8 1 -0.12 0.25 0.00 0.01 0.00 0.20 0.00 0.00 -0.01 9 1 -0.12 0.25 0.00 -0.01 0.00 0.20 0.00 0.00 -0.01 10 1 -0.11 0.24 0.24 -0.01 -0.01 -0.24 -0.01 0.01 0.36 11 1 -0.07 -0.22 -0.16 0.04 -0.15 -0.37 -0.06 0.04 0.33 12 1 -0.11 0.24 -0.24 0.01 0.01 -0.24 0.01 -0.01 0.36 13 1 0.22 -0.08 -0.16 0.09 -0.12 -0.37 0.00 -0.07 -0.33 14 1 -0.12 0.24 0.25 0.01 0.00 -0.25 0.00 -0.01 -0.36 15 1 -0.12 0.24 -0.25 -0.01 0.00 -0.25 0.00 0.01 -0.36 16 1 0.22 -0.08 0.16 -0.09 0.12 -0.37 0.00 0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.6917 1039.9108 1080.0662 Red. masses -- 1.4056 1.4113 1.3582 Frc consts -- 0.8918 0.8992 0.9335 IR Inten -- 0.1357 42.6132 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.01 0.06 -0.06 0.00 -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 0.01 0.04 -0.07 -0.01 4 6 0.02 -0.08 -0.01 0.01 -0.09 0.01 0.04 -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 0.00 -0.02 0.08 0.01 7 1 0.08 0.31 -0.13 -0.10 -0.25 -0.13 0.02 0.19 -0.13 8 1 -0.06 -0.03 -0.32 0.08 0.04 0.44 0.02 0.01 0.41 9 1 -0.06 -0.03 0.32 -0.08 -0.04 0.44 0.02 0.01 -0.41 10 1 0.03 -0.07 0.25 0.02 -0.07 0.21 0.04 -0.02 -0.32 11 1 0.08 0.31 0.13 0.10 0.25 -0.13 0.02 0.19 0.13 12 1 0.03 -0.07 -0.25 -0.02 0.07 0.21 0.04 -0.02 0.32 13 1 0.29 -0.13 -0.13 -0.26 0.08 -0.14 0.16 -0.10 -0.13 14 1 -0.03 0.07 -0.25 0.04 -0.06 0.20 0.01 0.04 0.32 15 1 -0.03 0.07 0.25 -0.04 0.06 0.20 0.01 0.04 -0.32 16 1 0.29 -0.13 0.13 0.26 -0.08 -0.14 0.16 -0.10 0.13 22 23 24 A" A' A" Frequencies -- 1081.3560 1284.5625 1287.6357 Red. masses -- 1.3324 1.3797 2.1706 Frc consts -- 0.9180 1.3414 2.1204 IR Inten -- 7.1406 0.8965 0.2136 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 -0.07 -0.23 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 -0.21 -0.18 -0.13 0.42 0.05 11 1 0.07 0.23 0.06 -0.02 -0.08 -0.06 0.03 -0.02 -0.12 12 1 -0.06 0.07 -0.37 0.05 -0.21 0.18 0.13 -0.42 0.05 13 1 -0.22 0.09 0.06 0.08 -0.04 -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 0.22 -0.09 0.06 0.08 -0.04 0.06 0.00 0.03 -0.12 25 26 27 A' A" A' Frequencies -- 1294.4569 1304.0781 1447.4661 Red. masses -- 2.0115 1.2599 1.3236 Frc consts -- 1.9858 1.2624 1.6339 IR Inten -- 0.5588 0.0000 3.9759 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 -0.01 0.05 -0.09 -0.03 -0.05 -0.01 -0.16 -0.30 0.06 8 1 0.16 0.07 -0.03 -0.28 0.57 0.00 0.18 -0.37 0.00 9 1 0.16 0.07 0.03 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 -0.01 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 0.03 -0.03 -0.09 0.06 -0.01 0.01 0.33 -0.06 -0.06 14 1 -0.23 0.35 0.16 0.13 -0.15 -0.04 0.06 -0.19 0.02 15 1 -0.23 0.35 -0.16 -0.13 0.15 -0.04 0.06 -0.19 -0.02 16 1 0.03 -0.03 0.09 -0.06 0.01 0.01 0.33 -0.06 0.06 28 29 30 A" A" A' Frequencies -- 1459.4185 1543.2834 1557.1478 Red. masses -- 1.1892 1.3387 1.2919 Frc consts -- 1.4924 1.8785 1.8457 IR Inten -- 0.0000 0.3499 5.4974 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 -0.07 0.00 0.03 0.02 -0.02 0.03 0.01 -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 0.07 0.00 -0.03 -0.02 -0.02 0.03 0.01 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 0.02 0.00 9 1 0.11 -0.22 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 10 1 0.15 -0.23 0.05 0.20 -0.25 0.05 -0.19 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 0.23 0.05 -0.20 0.25 0.05 -0.19 0.26 0.07 13 1 -0.36 0.04 0.03 0.37 0.01 -0.03 0.37 0.01 -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 0.37 0.01 0.02 31 32 33 A' A" A" Frequencies -- 1574.7925 1638.0596 3133.3332 Red. masses -- 1.8679 3.4552 1.0846 Frc consts -- 2.7293 5.4624 6.2738 IR Inten -- 0.1973 0.0000 8.6863 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -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 -0.10 0.01 0.02 -0.14 -0.02 0.01 0.00 0.00 7 1 0.21 0.16 0.05 -0.19 -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 -0.20 0.27 -0.09 -0.20 0.22 -0.02 0.02 0.01 0.00 11 1 0.21 0.16 -0.05 0.19 0.08 -0.01 -0.09 0.06 -0.02 12 1 -0.20 0.27 0.09 0.20 -0.22 -0.02 -0.02 -0.01 0.00 13 1 -0.26 -0.06 -0.05 0.17 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 -0.17 -0.10 0.01 -0.01 -0.11 -0.02 34 35 36 A' A" A" Frequencies -- 3136.7192 3147.1662 3151.2530 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2937 6.1754 6.2093 IR Inten -- 33.3031 0.0015 10.5817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.03 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 -0.01 0.00 4 6 0.00 0.01 0.00 0.03 -0.01 0.00 -0.03 0.01 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 -0.03 0.00 -0.01 -0.03 0.00 7 1 -0.08 0.06 0.02 0.26 -0.17 -0.06 0.24 -0.16 -0.06 8 1 0.61 0.30 -0.12 0.00 0.00 0.00 0.10 0.05 -0.02 9 1 0.61 0.30 0.12 0.00 0.00 0.00 -0.10 -0.05 -0.02 10 1 0.01 0.00 0.00 0.34 0.19 0.00 0.34 0.19 0.01 11 1 -0.08 0.06 -0.02 -0.26 0.17 -0.06 -0.24 0.16 -0.06 12 1 0.01 0.00 0.00 -0.34 -0.19 0.00 -0.34 -0.19 0.01 13 1 -0.01 -0.10 0.02 -0.03 -0.30 0.06 0.03 0.30 -0.06 14 1 0.01 0.01 0.00 0.35 0.15 0.00 -0.36 -0.15 0.01 15 1 0.01 0.01 0.00 -0.35 -0.15 0.00 0.36 0.15 0.01 16 1 -0.01 -0.10 -0.02 0.03 0.30 0.06 -0.03 -0.30 -0.06 37 38 39 A' A' A" Frequencies -- 3156.3836 3162.0957 3225.4326 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1942 6.2420 6.8438 IR Inten -- 31.5965 5.3655 0.0060 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 0.05 -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 -0.04 0.01 4 6 -0.03 0.02 0.01 0.03 -0.02 0.00 0.02 0.04 0.01 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 -0.05 0.01 -0.01 7 1 0.28 -0.18 -0.07 0.27 -0.18 -0.06 -0.33 0.23 0.08 8 1 0.00 0.00 0.00 0.09 0.04 -0.02 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.09 0.04 0.02 0.01 0.00 0.00 10 1 -0.32 -0.18 0.00 -0.31 -0.18 -0.01 0.29 0.17 0.00 11 1 0.28 -0.18 0.07 0.27 -0.18 0.06 0.33 -0.23 0.08 12 1 -0.32 -0.18 0.00 -0.31 -0.18 0.01 -0.29 -0.17 0.00 13 1 -0.03 -0.33 0.07 0.03 0.33 -0.07 0.02 0.35 -0.07 14 1 0.34 0.14 0.00 -0.34 -0.14 0.01 0.27 0.10 0.00 15 1 0.34 0.14 0.00 -0.34 -0.14 -0.01 -0.27 -0.10 0.00 16 1 -0.03 -0.33 -0.07 0.03 0.33 0.07 -0.02 -0.35 -0.07 40 41 42 A" A' A' Frequencies -- 3226.5722 3236.6190 3240.4139 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8429 6.8811 6.8939 IR Inten -- 1.1618 14.6488 48.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.05 0.00 0.01 0.05 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 -0.04 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 4 6 0.03 0.04 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 0.04 -0.01 0.01 -0.05 0.00 -0.01 0.05 0.00 0.01 7 1 0.28 -0.20 -0.07 0.30 -0.21 -0.08 -0.28 0.20 0.07 8 1 0.09 0.05 -0.02 0.00 0.00 0.00 -0.09 -0.04 0.02 9 1 -0.09 -0.05 -0.02 0.00 0.00 0.00 -0.09 -0.04 -0.02 10 1 -0.25 -0.15 0.00 0.30 0.17 0.00 -0.29 -0.17 0.00 11 1 -0.28 0.20 -0.07 0.30 -0.21 0.08 -0.28 0.20 -0.07 12 1 0.25 0.15 0.00 0.30 0.17 0.00 -0.29 -0.17 0.00 13 1 0.02 0.40 -0.08 -0.02 -0.35 0.07 -0.02 -0.35 0.07 14 1 0.31 0.12 0.00 -0.31 -0.12 0.00 -0.33 -0.13 0.00 15 1 -0.31 -0.12 0.00 -0.31 -0.12 0.00 -0.33 -0.13 0.00 16 1 -0.02 -0.40 -0.08 -0.02 -0.35 -0.07 -0.02 -0.35 -0.07 ------------------- - 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 -- 406.18159 505.20016 790.46440 X 0.00000 -0.43512 0.90037 Y 0.00000 0.90037 0.43512 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21324 0.17144 0.10957 Rotational constants (GHZ): 4.44319 3.57233 2.28314 1 imaginary frequencies ignored. Zero-point vibrational energy 369513.0 (Joules/Mol) 88.31572 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.58 374.90 488.59 551.71 577.18 (Kelvin) 581.77 628.75 1075.76 1105.54 1129.38 1200.76 1244.40 1384.09 1413.20 1426.49 1458.69 1470.15 1493.00 1496.20 1553.97 1555.83 1848.20 1852.62 1862.43 1876.28 2082.58 2099.78 2220.44 2240.39 2265.77 2356.80 4508.16 4513.03 4528.06 4533.94 4541.33 4549.54 4640.67 4642.31 4656.77 4662.23 Zero-point correction= 0.140740 (Hartree/Particle) Thermal correction to Energy= 0.147078 Thermal correction to Enthalpy= 0.148023 Thermal correction to Gibbs Free Energy= 0.111321 Sum of electronic and zero-point Energies= -234.402337 Sum of electronic and thermal Energies= -234.395999 Sum of electronic and thermal Enthalpies= -234.395055 Sum of electronic and thermal Free Energies= -234.431757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.293 24.513 77.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.586 Vibrational 90.516 18.551 11.530 Vibration 1 0.613 1.920 2.890 Vibration 2 0.669 1.745 1.658 Vibration 3 0.719 1.596 1.214 Vibration 4 0.753 1.505 1.025 Vibration 5 0.767 1.468 0.958 Vibration 6 0.770 1.461 0.947 Vibration 7 0.797 1.390 0.836 Q Log10(Q) Ln(Q) Total Bot 0.625342D-51 -51.203883 -117.901297 Total V=0 0.340337D+14 13.531909 31.158372 Vib (Bot) 0.148402D-63 -63.828560 -146.970690 Vib (Bot) 1 0.152161D+01 0.182303 0.419769 Vib (Bot) 2 0.745196D+00 -0.127730 -0.294109 Vib (Bot) 3 0.546943D+00 -0.262058 -0.603411 Vib (Bot) 4 0.470370D+00 -0.327560 -0.754235 Vib (Bot) 5 0.443927D+00 -0.352688 -0.812094 Vib (Bot) 6 0.439384D+00 -0.357155 -0.822381 Vib (Bot) 7 0.396523D+00 -0.401731 -0.925021 Vib (V=0) 0.807667D+01 0.907232 2.088980 Vib (V=0) 1 0.210165D+01 0.322561 0.742725 Vib (V=0) 2 0.139739D+01 0.145319 0.334609 Vib (V=0) 3 0.124104D+01 0.093787 0.215953 Vib (V=0) 4 0.118648D+01 0.074259 0.170987 Vib (V=0) 5 0.116863D+01 0.067679 0.155836 Vib (V=0) 6 0.116563D+01 0.066559 0.153259 Vib (V=0) 7 0.113815D+01 0.056198 0.129401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144172D+06 5.158879 11.878759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126006 -0.000006482 -0.000057407 2 6 0.000064780 -0.000006171 -0.000051605 3 6 -0.000058214 -0.000049154 0.000010245 4 6 0.000012914 -0.000022207 0.000072457 5 6 0.000046644 -0.000013042 -0.000067467 6 6 0.000061229 0.000064454 0.000106357 7 1 0.000003041 0.000018817 0.000028785 8 1 0.000012710 -0.000022555 -0.000050610 9 1 0.000054733 -0.000006634 -0.000013855 10 1 -0.000010476 0.000004415 0.000007348 11 1 -0.000033999 0.000004784 -0.000003612 12 1 -0.000007986 0.000005358 0.000009526 13 1 -0.000016922 -0.000008958 -0.000003362 14 1 0.000004999 0.000022318 0.000006325 15 1 -0.000014897 0.000014780 -0.000011078 16 1 0.000007449 0.000000275 0.000017953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126006 RMS 0.000039566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096581 RMS 0.000026834 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 --- -0.03699 0.00226 0.00733 0.00807 0.01302 Eigenvalues --- 0.01449 0.02378 0.02480 0.02979 0.03110 Eigenvalues --- 0.03795 0.03902 0.04171 0.04872 0.05297 Eigenvalues --- 0.05338 0.05494 0.05505 0.05611 0.05886 Eigenvalues --- 0.06549 0.07002 0.07633 0.10548 0.10805 Eigenvalues --- 0.12073 0.13114 0.17833 0.34668 0.34916 Eigenvalues --- 0.35527 0.35664 0.35854 0.36056 0.36084 Eigenvalues --- 0.36125 0.36150 0.36367 0.37862 0.43267 Eigenvalues --- 0.43526 0.51485 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 -0.57664 0.57571 -0.11762 0.11762 0.11757 D21 D38 D5 D33 D18 1 -0.11757 0.11552 -0.11552 0.11508 -0.11508 Angle between quadratic step and forces= 53.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102660 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00006 0.00000 -0.00022 -0.00022 2.63293 R2 4.16525 0.00010 0.00000 0.00395 0.00395 4.16921 R3 2.05413 0.00000 0.00000 -0.00005 -0.00005 2.05409 R4 2.05391 -0.00001 0.00000 -0.00007 -0.00007 2.05384 R5 2.63322 -0.00005 0.00000 -0.00033 -0.00033 2.63289 R6 2.06202 -0.00004 0.00000 -0.00011 -0.00011 2.06192 R7 4.16459 0.00007 0.00000 0.00468 0.00468 4.16927 R8 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R9 2.05389 0.00000 0.00000 -0.00006 -0.00006 2.05383 R10 2.63322 -0.00005 0.00000 -0.00033 -0.00033 2.63289 R11 2.05389 0.00000 0.00000 -0.00006 -0.00006 2.05383 R12 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R13 2.63315 -0.00006 0.00000 -0.00022 -0.00022 2.63293 R14 2.06202 -0.00004 0.00000 -0.00011 -0.00011 2.06192 R15 2.05391 -0.00001 0.00000 -0.00007 -0.00007 2.05384 R16 2.05413 0.00000 0.00000 -0.00005 -0.00005 2.05409 A1 1.80665 0.00000 0.00000 -0.00025 -0.00025 1.80641 A2 2.08975 0.00000 0.00000 0.00001 0.00001 2.08976 A3 2.07524 0.00000 0.00000 0.00041 0.00041 2.07565 A4 1.77970 0.00001 0.00000 -0.00047 -0.00047 1.77923 A5 1.58065 -0.00002 0.00000 -0.00085 -0.00085 1.57980 A6 1.99676 0.00001 0.00000 0.00039 0.00039 1.99715 A7 2.13262 0.00006 0.00000 0.00098 0.00098 2.13360 A8 2.04491 -0.00004 0.00000 -0.00023 -0.00023 2.04468 A9 2.04481 -0.00003 0.00000 -0.00015 -0.00015 2.04466 A10 1.80678 0.00000 0.00000 -0.00038 -0.00038 1.80640 A11 2.08981 -0.00002 0.00000 -0.00009 -0.00009 2.08972 A12 2.07507 0.00002 0.00000 0.00065 0.00065 2.07572 A13 1.77898 0.00003 0.00000 0.00024 0.00024 1.77922 A14 1.58108 -0.00003 0.00000 -0.00132 -0.00132 1.57976 A15 1.99696 0.00000 0.00000 0.00020 0.00020 1.99716 A16 1.80678 0.00000 0.00000 -0.00038 -0.00038 1.80640 A17 1.58108 -0.00003 0.00000 -0.00132 -0.00132 1.57976 A18 1.77898 0.00003 0.00000 0.00024 0.00024 1.77922 A19 2.07507 0.00002 0.00000 0.00065 0.00065 2.07572 A20 2.08981 -0.00002 0.00000 -0.00009 -0.00009 2.08972 A21 1.99696 0.00000 0.00000 0.00020 0.00020 1.99716 A22 2.13262 0.00006 0.00000 0.00098 0.00098 2.13360 A23 2.04481 -0.00003 0.00000 -0.00015 -0.00015 2.04466 A24 2.04491 -0.00004 0.00000 -0.00023 -0.00023 2.04468 A25 1.80665 0.00000 0.00000 -0.00025 -0.00025 1.80641 A26 1.58065 -0.00002 0.00000 -0.00085 -0.00085 1.57980 A27 1.77970 0.00001 0.00000 -0.00047 -0.00047 1.77923 A28 2.07524 0.00000 0.00000 0.00041 0.00041 2.07565 A29 2.08975 0.00000 0.00000 0.00001 0.00001 2.08976 A30 1.99676 0.00001 0.00000 0.00039 0.00039 1.99715 D1 1.12030 -0.00004 0.00000 0.00014 0.00014 1.12044 D2 -1.64293 -0.00003 0.00000 -0.00161 -0.00161 -1.64454 D3 3.08403 -0.00003 0.00000 -0.00062 -0.00062 3.08341 D4 0.32081 -0.00002 0.00000 -0.00237 -0.00237 0.31844 D5 -0.59527 -0.00001 0.00000 0.00116 0.00116 -0.59411 D6 2.92470 0.00000 0.00000 -0.00059 -0.00059 2.92410 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09379 0.00000 0.00000 -0.00015 -0.00015 -2.09394 D9 2.18020 0.00000 0.00000 -0.00030 -0.00030 2.17990 D10 -2.18020 0.00000 0.00000 0.00030 0.00030 -2.17990 D11 2.00920 0.00000 0.00000 0.00015 0.00015 2.00935 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09379 0.00000 0.00000 0.00015 0.00015 2.09394 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00920 0.00000 0.00000 -0.00015 -0.00015 -2.00935 D16 -1.12036 0.00004 0.00000 -0.00007 -0.00007 -1.12043 D17 -3.08330 0.00001 0.00000 -0.00006 -0.00006 -3.08336 D18 0.59574 0.00001 0.00000 -0.00166 -0.00166 0.59408 D19 1.64288 0.00003 0.00000 0.00166 0.00166 1.64455 D20 -0.32006 0.00000 0.00000 0.00168 0.00168 -0.31838 D21 -2.92421 0.00000 0.00000 0.00008 0.00008 -2.92413 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09375 0.00001 0.00000 0.00024 0.00024 2.09399 D24 -2.18000 0.00001 0.00000 0.00016 0.00016 -2.17985 D25 2.18000 -0.00001 0.00000 -0.00016 -0.00016 2.17985 D26 -2.00943 0.00000 0.00000 0.00009 0.00009 -2.00934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09375 -0.00001 0.00000 -0.00024 -0.00024 -2.09399 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00943 0.00000 0.00000 -0.00009 -0.00009 2.00934 D31 1.12036 -0.00004 0.00000 0.00007 0.00007 1.12043 D32 -1.64288 -0.00003 0.00000 -0.00166 -0.00166 -1.64455 D33 -0.59574 -0.00001 0.00000 0.00166 0.00166 -0.59408 D34 2.92421 0.00000 0.00000 -0.00008 -0.00008 2.92413 D35 3.08330 -0.00001 0.00000 0.00006 0.00006 3.08336 D36 0.32006 0.00000 0.00000 -0.00168 -0.00168 0.31838 D37 -1.12030 0.00004 0.00000 -0.00014 -0.00014 -1.12044 D38 0.59527 0.00001 0.00000 -0.00116 -0.00116 0.59411 D39 -3.08403 0.00003 0.00000 0.00062 0.00062 -3.08341 D40 1.64293 0.00003 0.00000 0.00161 0.00161 1.64454 D41 -2.92470 0.00000 0.00000 0.00059 0.00059 -2.92410 D42 -0.32081 0.00002 0.00000 0.00237 0.00237 -0.31844 Item Value Threshold Converged? 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 11:14:09 2015.