Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4. chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95512 0.10731 0.6445 C 1.8296 0.661 0.19189 C 0.67747 -0.08783 -0.42004 C -0.44161 0.2701 0.5881 C 0.3329 1.13971 1.54021 C 0.52327 0.88512 2.83527 H 3.12621 -0.96623 0.58898 H 3.75126 0.70276 1.08362 H 1.70321 1.74265 0.27094 H 0.4311 0.25998 -1.4338 H 0.85747 -1.16847 -0.49323 H -0.8798 -0.61281 1.07183 H -1.26863 0.80363 0.09744 H 0.77453 2.03968 1.10755 H 0.10448 0.00025 3.31115 H 1.09985 1.5508 3.47218 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44161 0.2701 0.5881 C 0.3329 1.13971 1.54021 C 0.52327 0.88512 2.83527 C 2.95512 0.10731 0.6445 C 1.8296 0.661 0.19189 C 0.67747 -0.08783 -0.42004 H -0.8798 -0.61281 1.07183 H -1.26863 0.80363 0.09744 H 0.77453 2.03968 1.10755 H 1.09985 1.5508 3.47218 H 0.10448 0.00025 3.31115 H 3.12621 -0.96623 0.58898 H 3.75126 0.70276 1.08362 H 1.70321 1.74265 0.27094 H 0.85747 -1.16847 -0.49323 H 0.4311 0.25998 -1.4338 Iteration 1 RMS(Cart)= 0.09412825 RMS(Int)= 0.90978778 Iteration 2 RMS(Cart)= 0.05295090 RMS(Int)= 0.90413473 Iteration 3 RMS(Cart)= 0.04844814 RMS(Int)= 0.90233621 Iteration 4 RMS(Cart)= 0.04409106 RMS(Int)= 0.90317129 Iteration 5 RMS(Cart)= 0.03917791 RMS(Int)= 0.90597275 Iteration 6 RMS(Cart)= 0.03515697 RMS(Int)= 0.91013395 Iteration 7 RMS(Cart)= 0.03334213 RMS(Int)= 0.91347578 Iteration 8 RMS(Cart)= 0.01779522 RMS(Int)= 0.91573714 Iteration 9 RMS(Cart)= 0.00219808 RMS(Int)= 0.91663985 Iteration 10 RMS(Cart)= 0.00094193 RMS(Int)= 0.91698706 Iteration 11 RMS(Cart)= 0.00046742 RMS(Int)= 0.91712602 Iteration 12 RMS(Cart)= 0.00026177 RMS(Int)= 0.91718541 Iteration 13 RMS(Cart)= 0.00015786 RMS(Int)= 0.91721293 Iteration 14 RMS(Cart)= 0.00009842 RMS(Int)= 0.91722680 Iteration 15 RMS(Cart)= 0.00006216 RMS(Int)= 0.91723434 Iteration 16 RMS(Cart)= 0.00003946 RMS(Int)= 0.91723869 Iteration 17 RMS(Cart)= 0.00002509 RMS(Int)= 0.91724129 Iteration 18 RMS(Cart)= 0.00001597 RMS(Int)= 0.91724290 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724389 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724452 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724492 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724517 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724533 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724544 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724550 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724554 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724557 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724559 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724560 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724560 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724561 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724561 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724561 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724561 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 2.0570 2.0659 0.0089 0.0089 4 2.0538 2.0660 0.0122 0.0122 1.0000 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 2.1233 2.0948 -0.0751 -0.0285 0.3794 19 2.1270 2.1215 -0.0782 -0.0055 0.0701 20 1.9550 1.8684 0.0079 -0.0866 21 1.7110 1.7312 0.1168 0.0202 0.1730 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 0.0122 -0.0765 0.0089 -0.0887 50 3.1399 3.0610 -3.1325 -0.0789 0.0252 51 -3.1343 2.7348 2.6397 5.8691 2.2234 52 -0.0066 -0.4109 -0.5017 -0.4043 0.8058 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 -2.0077 -2.0693 -0.0469 -0.0616 1.3125 57 0.0000 0.0000 0.0000 0.0000 58 2.1444 2.1080 -0.0250 -0.0365 1.4610 59 2.1311 2.1059 -0.0220 -0.0251 1.1438 60 -2.1444 -2.1080 0.0250 0.0365 1.4610 61 0.0000 0.0000 0.0000 0.0000 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) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,8) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4369 1.5482 3.3643 estimate D2E/DX2 ! ! R8 R(3,10) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,11) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,16) 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) 120.0255 121.659 113.049 estimate D2E/DX2 ! ! A3 A(2,1,8) 121.5511 121.8653 112.9023 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.0521 112.0147 112.9209 estimate D2E/DX2 ! ! A5 A(6,1,8) 99.1905 98.0324 111.4217 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.8552 116.4752 106.652 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3674 125.2996 125.2996 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.3536 118.9768 115.7192 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.2786 115.7192 118.9768 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0162 100.0 60.9821 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.9791 112.9023 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,11) 118.4713 113.049 121.659 estimate D2E/DX2 ! ! A13 A(4,3,10) 108.7244 111.4217 98.0324 estimate D2E/DX2 ! ! A14 A(4,3,11) 117.1803 112.9209 112.0147 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.7873 106.652 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0162 100.0 60.9821 estimate D2E/DX2 ! ! A17 A(3,4,12) 117.1803 112.9209 112.0147 estimate D2E/DX2 ! ! A18 A(3,4,13) 108.7244 111.4217 98.0324 estimate D2E/DX2 ! ! A19 A(5,4,12) 118.4713 113.049 121.659 estimate D2E/DX2 ! ! A20 A(5,4,13) 119.9791 112.9023 121.8653 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.7873 106.652 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3674 125.2996 125.2996 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.2786 115.7192 118.9768 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3536 118.9768 115.7192 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1852 60.9821 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 107.0521 112.0147 112.9209 estimate D2E/DX2 ! ! A27 A(1,6,16) 99.1905 98.0324 111.4217 estimate D2E/DX2 ! ! A28 A(5,6,15) 120.0255 121.659 113.049 estimate D2E/DX2 ! ! A29 A(5,6,16) 121.5511 121.8653 112.9023 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.8552 116.4752 106.652 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -108.4895 -98.5948 -118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 71.2757 80.6076 60.6259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -4.382 0.7016 1.7185 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 175.3832 179.904 -179.056 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 156.6929 -179.5813 122.9047 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -23.5419 -0.3789 -57.8698 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 118.5618 115.0321 120.4109 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -120.6603 -122.1007 -119.582 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.5618 -115.0321 -120.4109 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 120.7779 122.8672 120.0071 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 120.6603 122.1007 119.582 estimate D2E/DX2 ! ! D14 D(8,1,6,15) -120.7779 -122.8672 -120.0071 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 108.8961 118.5996 98.5948 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -144.6046 -122.9047 179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,11) -7.2305 -1.7185 -0.7016 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -70.8692 -60.6259 -80.6076 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 35.6301 57.8698 0.3789 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 173.0041 179.056 -179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -117.4756 -120.4109 -115.0321 estimate D2E/DX2 ! ! D24 D(2,3,4,13) 118.7229 119.582 122.1007 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -118.7229 -119.582 -122.1007 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 123.8015 120.0071 122.8672 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 117.4756 120.4109 115.0321 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) -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(3,4,5,14) 70.8692 60.6259 80.6076 estimate D2E/DX2 ! ! D33 D(12,4,5,6) 7.2305 1.7185 0.7016 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -173.0041 -179.056 179.904 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 144.6046 122.9047 -179.5813 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -35.6301 -57.8698 -0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 108.4895 98.5948 118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 4.382 -0.7016 -1.7185 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -156.6929 179.5813 -122.9047 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -71.2757 -80.6076 -60.6259 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -175.3832 -179.904 179.056 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 23.5419 0.3789 57.8698 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709851 0.156443 1.037232 2 6 0 1.726124 0.642893 0.143102 3 6 0 0.967039 -0.153226 -0.757823 4 6 0 -0.794495 0.410189 0.829083 5 6 0 0.285575 1.103643 1.440843 6 6 0 0.920453 0.728770 2.649238 7 1 0 2.886996 -0.918905 1.123357 8 1 0 3.503814 0.802679 1.420975 9 1 0 1.531232 1.717218 0.147742 10 1 0 0.694406 0.242385 -1.739872 11 1 0 1.224756 -1.210407 -0.863285 12 1 0 -1.258730 -0.416080 1.374002 13 1 0 -1.574509 0.968082 0.304115 14 1 0 0.657797 1.996580 0.934589 15 1 0 0.634135 -0.198342 3.152881 16 1 0 1.461976 1.455748 3.260397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415563 0.000000 3 C 2.521013 1.421858 0.000000 4 C 3.519681 2.622641 2.436947 0.000000 5 C 2.633857 1.992889 2.622641 1.421858 0.000000 6 C 2.475493 2.633857 3.519681 2.521013 1.415563 7 H 1.093239 2.178929 2.794876 3.925107 3.310421 8 H 1.093278 2.195147 3.477950 4.356587 3.232342 9 H 2.148570 1.091869 2.153351 2.753462 1.897431 10 H 3.432449 2.184133 1.093278 2.973973 3.320520 11 H 2.772318 2.167695 1.093239 3.093189 3.397925 12 H 4.023783 3.397925 3.093189 1.093239 2.167695 13 H 4.421759 3.320520 2.973973 1.093278 2.184133 14 H 2.758181 1.897431 2.753462 2.153351 1.091869 15 H 2.985036 3.310421 3.925107 2.794876 2.178929 16 H 2.861441 3.232342 4.356587 3.477950 2.195147 6 7 8 9 10 6 C 0.000000 7 H 2.985036 0.000000 8 H 2.861441 1.852806 0.000000 9 H 2.758181 3.120747 2.519640 0.000000 10 H 4.421759 3.788683 4.265871 2.537419 0.000000 11 H 4.023783 2.606675 3.803217 3.112409 1.777717 12 H 2.772318 4.183623 4.916239 3.720021 3.734237 13 H 3.432449 4.912932 5.202316 3.198637 3.138868 14 H 2.148570 3.674916 3.124385 1.208329 3.198637 15 H 1.093239 3.116659 3.498085 3.674916 4.912932 16 H 1.093278 3.498085 2.824725 3.124385 5.202316 11 12 13 14 15 11 H 0.000000 12 H 3.435712 0.000000 13 H 3.734237 1.777717 0.000000 14 H 3.720021 3.112409 2.537419 0.000000 15 H 4.183623 2.606675 3.788683 3.120747 0.000000 16 H 4.916239 3.803217 4.265871 2.519640 1.852806 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 1.237746 2 6 0 0.373506 0.179749 0.996444 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 -0.996444 6 6 0 -0.718615 1.047427 -1.237746 7 1 0 -1.680910 0.639523 1.558329 8 1 0 -0.572024 2.116668 1.412363 9 1 0 1.290352 0.624370 0.604164 10 1 0 1.281517 -1.722260 1.569434 11 1 0 -0.489318 -1.673357 1.717856 12 1 0 -0.489318 -1.673357 -1.717856 13 1 0 1.281517 -1.722260 -1.569434 14 1 0 1.290352 0.624370 -0.604164 15 1 0 -1.680910 0.639523 -1.558329 16 1 0 -0.572024 2.116668 -1.412363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2844222 3.7897446 2.3162104 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5234514195 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411384369 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17941 -11.17859 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10927 -1.01576 -0.92388 -0.87927 Alpha occ. eigenvalues -- -0.82565 -0.71033 -0.66474 -0.60733 -0.60328 Alpha occ. eigenvalues -- -0.56704 -0.54275 -0.53081 -0.51106 -0.48719 Alpha occ. eigenvalues -- -0.44001 -0.26578 -0.25408 Alpha virt. eigenvalues -- 0.09310 0.11016 0.23610 0.29126 0.30395 Alpha virt. eigenvalues -- 0.31685 0.34754 0.34793 0.35535 0.35719 Alpha virt. eigenvalues -- 0.36966 0.39224 0.48990 0.50361 0.54016 Alpha virt. eigenvalues -- 0.58128 0.62256 0.83010 0.86550 0.94698 Alpha virt. eigenvalues -- 0.97199 0.97884 1.02560 1.02867 1.03980 Alpha virt. eigenvalues -- 1.05831 1.05931 1.10871 1.15467 1.21391 Alpha virt. eigenvalues -- 1.21422 1.25349 1.27519 1.30767 1.30990 Alpha virt. eigenvalues -- 1.34694 1.34784 1.35599 1.36003 1.37081 Alpha virt. eigenvalues -- 1.43268 1.45618 1.59819 1.62257 1.67274 Alpha virt. eigenvalues -- 1.77104 1.82381 2.06215 2.11019 2.31740 Alpha virt. eigenvalues -- 2.95060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271439 0.495529 -0.070653 -0.003614 -0.056299 -0.005830 2 C 0.495529 5.861478 0.432490 -0.054419 -0.506540 -0.056299 3 C -0.070653 0.432490 5.249167 0.074908 -0.054419 -0.003614 4 C -0.003614 -0.054419 0.074908 5.249167 0.432490 -0.070653 5 C -0.056299 -0.506540 -0.054419 0.432490 5.861478 0.495529 6 C -0.005830 -0.056299 -0.003614 -0.070653 0.495529 5.271439 7 H 0.393132 -0.051631 0.000592 0.000133 0.000986 -0.000913 8 H 0.389422 -0.047073 0.001756 -0.000027 0.000844 -0.000662 9 H -0.045477 0.423698 -0.045113 0.003000 -0.054316 0.001734 10 H 0.002009 -0.047782 0.387872 -0.001745 0.000581 -0.000011 11 H -0.000226 -0.052824 0.391243 -0.000160 0.001132 0.000104 12 H 0.000104 0.001132 -0.000160 0.391243 -0.052824 -0.000226 13 H -0.000011 0.000581 -0.001745 0.387872 -0.047782 0.002009 14 H 0.001734 -0.054316 0.003000 -0.045113 0.423698 -0.045477 15 H -0.000913 0.000986 0.000133 0.000592 -0.051631 0.393132 16 H -0.000662 0.000844 -0.000027 0.001756 -0.047073 0.389422 7 8 9 10 11 12 1 C 0.393132 0.389422 -0.045477 0.002009 -0.000226 0.000104 2 C -0.051631 -0.047073 0.423698 -0.047782 -0.052824 0.001132 3 C 0.000592 0.001756 -0.045113 0.387872 0.391243 -0.000160 4 C 0.000133 -0.000027 0.003000 -0.001745 -0.000160 0.391243 5 C 0.000986 0.000844 -0.054316 0.000581 0.001132 -0.052824 6 C -0.000913 -0.000662 0.001734 -0.000011 0.000104 -0.000226 7 H 0.466334 -0.022384 0.001980 -0.000010 0.001587 -0.000015 8 H -0.022384 0.463185 -0.000760 -0.000049 0.000027 0.000001 9 H 0.001980 -0.000760 0.505311 -0.002142 0.002256 -0.000117 10 H -0.000010 -0.000049 -0.002142 0.482626 -0.032475 0.000011 11 H 0.001587 0.000027 0.002256 -0.032475 0.486132 -0.000137 12 H -0.000015 0.000001 -0.000117 0.000011 -0.000137 0.486132 13 H 0.000001 0.000000 0.000156 -0.000108 0.000011 -0.032475 14 H -0.000097 0.000117 -0.030543 0.000156 -0.000117 0.002256 15 H -0.000165 0.000005 -0.000097 0.000001 -0.000015 0.001587 16 H 0.000005 -0.000069 0.000117 0.000000 0.000001 0.000027 13 14 15 16 1 C -0.000011 0.001734 -0.000913 -0.000662 2 C 0.000581 -0.054316 0.000986 0.000844 3 C -0.001745 0.003000 0.000133 -0.000027 4 C 0.387872 -0.045113 0.000592 0.001756 5 C -0.047782 0.423698 -0.051631 -0.047073 6 C 0.002009 -0.045477 0.393132 0.389422 7 H 0.000001 -0.000097 -0.000165 0.000005 8 H 0.000000 0.000117 0.000005 -0.000069 9 H 0.000156 -0.030543 -0.000097 0.000117 10 H -0.000108 0.000156 0.000001 0.000000 11 H 0.000011 -0.000117 -0.000015 0.000001 12 H -0.032475 0.002256 0.001587 0.000027 13 H 0.482626 -0.002142 -0.000010 -0.000049 14 H -0.002142 0.505311 0.001980 -0.000760 15 H -0.000010 0.001980 0.466334 -0.022384 16 H -0.000049 -0.000760 -0.022384 0.463185 Mulliken charges: 1 1 C -0.369684 2 C -0.345856 3 C -0.365432 4 C -0.365432 5 C -0.345856 6 C -0.369684 7 H 0.210463 8 H 0.215666 9 H 0.240314 10 H 0.211068 11 H 0.203461 12 H 0.203461 13 H 0.211068 14 H 0.240314 15 H 0.210463 16 H 0.215666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056446 2 C -0.105542 3 C 0.049096 4 C 0.049096 5 C -0.105542 6 C 0.056446 Electronic spatial extent (au): = 605.1263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1819 Y= 0.4972 Z= 0.0000 Tot= 0.5294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7780 YY= -37.4059 ZZ= -42.7620 XY= -0.2096 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2040 YY= 1.5761 ZZ= -3.7801 XY= -0.2096 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2792 YYY= 6.6043 ZZZ= 0.0000 XYY= 0.6085 XXY= -1.1449 XXZ= 0.0000 XZZ= -4.6349 YZZ= -5.6245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2632 YYYY= -291.7057 ZZZZ= -427.0125 XXXY= 48.7057 XXXZ= 0.0000 YYYX= 46.4775 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1353 XXZZ= -82.8195 YYZZ= -100.7374 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.3482 N-N= 2.265234514195D+02 E-N=-9.906917074008D+02 KE= 2.308283035861D+02 Symmetry A' KE= 1.149078227383D+02 Symmetry A" KE= 1.159204808478D+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 -0.024008036 0.007633259 -0.048835886 2 6 0.134974046 -0.053166771 -0.083166717 3 6 0.024137686 0.006939793 0.011150484 4 6 0.011730340 0.010908202 0.022327833 5 6 -0.102139742 0.022672535 0.130440909 6 6 -0.042342808 0.013497517 -0.032318723 7 1 -0.004970636 0.013619591 -0.001400745 8 1 -0.019610461 -0.003689652 0.002754295 9 1 0.053839818 -0.033624749 -0.045477956 10 1 -0.011262433 0.007264871 0.020251569 11 1 -0.007877107 0.008575064 0.013898681 12 1 0.016305064 0.000840553 -0.007886203 13 1 0.022000209 -0.003373969 -0.009713597 14 1 -0.056475545 0.001658903 0.053901346 15 1 0.003457250 0.010923986 -0.008993137 16 1 0.002242356 -0.010679134 -0.016932153 ------------------------------------------------------------------- Cartesian Forces: Max 0.134974046 RMS 0.040502133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112834596 RMS 0.036733148 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 D11 D30 D26 D14 1 0.23035 0.22309 0.22216 0.22216 0.22134 D12 D15 D27 D28 D23 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 0.01907 0.05096 2 R2 -0.58250 0.58250 0.00000 0.01764 3 R3 0.00303 -0.00303 -0.03454 0.01841 4 R4 0.00413 -0.00413 0.00000 0.01841 5 R5 -0.05476 0.05476 0.06981 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 0.07077 0.03856 9 R9 -0.00303 0.00303 -0.00211 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 -0.00612 0.05180 14 R14 0.00000 0.00000 0.00149 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07411 16 R16 0.00413 -0.00413 0.01036 0.07466 17 A1 0.11365 -0.11365 0.01313 0.07727 18 A2 -0.01326 0.01326 0.00000 0.08235 19 A3 -0.01402 0.01402 0.00079 0.08392 20 A4 -0.00573 0.00573 0.00000 0.08835 21 A5 0.03511 -0.03511 0.00070 0.08842 22 A6 -0.01877 0.01877 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.08353 0.10231 24 A8 -0.00979 0.00979 0.00000 0.12577 25 A9 0.00942 -0.00942 0.00088 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 0.06568 0.21943 29 A13 -0.03827 0.03827 -0.00165 0.34434 30 A14 0.00307 -0.00307 0.00000 0.34437 31 A15 0.03172 -0.03172 -0.01410 0.34437 32 A16 -0.11335 0.11335 0.00000 0.34437 33 A17 0.00307 -0.00307 0.00099 0.34440 34 A18 -0.03827 0.03827 0.00000 0.34441 35 A19 0.03440 -0.03440 -0.01290 0.34441 36 A20 0.03651 -0.03651 0.00000 0.34441 37 A21 0.03172 -0.03172 -0.03033 0.34597 38 A22 0.00038 -0.00038 0.00000 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 -0.01923 0.41721 42 A26 -0.00573 0.00573 -0.07242 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 0.00117 -0.00117 0.000001000.00000 50 D4 0.00149 -0.00149 0.000001000.00000 51 D5 -0.16694 0.16694 0.000001000.00000 52 D6 -0.16662 0.16662 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 -0.01529 0.01529 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00703 0.00703 0.000001000.00000 59 D13 -0.00825 0.00825 0.000001000.00000 60 D14 0.00703 -0.00703 0.000001000.00000 61 D15 0.00000 0.00000 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=5.730728269D-02 Lambda=-1.26699369D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03524093 RMS(Int)= 0.00317760 Iteration 2 RMS(Cart)= 0.00446105 RMS(Int)= 0.00025467 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025466 ClnCor: largest displacement from symmetrization is 6.93D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67503 -0.08903 0.00000 0.00964 0.00965 2.68468 R2 4.67800 0.11283 0.00000 -0.16181 -0.16189 4.51612 R3 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R4 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R5 2.68692 -0.05788 0.00000 -0.02456 -0.02457 2.66235 R6 2.06333 -0.04289 0.00000 -0.00511 -0.00511 2.05823 R7 4.60516 0.08807 0.00000 0.23022 0.23030 4.83546 R8 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R10 2.68692 -0.05788 0.00000 -0.02456 -0.02457 2.66235 R11 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R12 2.06600 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67503 -0.08903 0.00000 0.00964 0.00965 2.68468 R14 2.06333 -0.04289 0.00000 -0.00511 -0.00511 2.05823 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.39950 0.04230 0.00000 0.04987 0.04976 1.44926 A2 2.09484 -0.00629 0.00000 -0.00563 -0.00583 2.08901 A3 2.12147 -0.00341 0.00000 -0.00581 -0.00695 2.11452 A4 1.86841 -0.05301 0.00000 -0.01401 -0.01402 1.85439 A5 1.73120 0.01527 0.00000 0.01577 0.01611 1.74731 A6 2.02206 0.00758 0.00000 -0.00530 -0.00557 2.01649 A7 2.18807 0.06038 0.00000 0.00842 0.00843 2.19651 A8 2.04821 -0.03098 0.00000 -0.00765 -0.00766 2.04054 A9 2.04690 -0.02949 0.00000 -0.00080 -0.00081 2.04608 A10 1.41400 0.04899 0.00000 -0.02639 -0.02646 1.38754 A11 2.09403 -0.00989 0.00000 0.01055 0.01009 2.10412 A12 2.06771 -0.01341 0.00000 0.00889 0.00841 2.07613 A13 1.89760 0.01092 0.00000 -0.01071 -0.01060 1.88699 A14 2.04518 -0.05667 0.00000 -0.01215 -0.01200 2.03318 A15 1.89870 0.01841 0.00000 0.01418 0.01384 1.91254 A16 1.41400 0.04899 0.00000 -0.02639 -0.02646 1.38754 A17 2.04518 -0.05667 0.00000 -0.01215 -0.01200 2.03318 A18 1.89760 0.01092 0.00000 -0.01071 -0.01060 1.88699 A19 2.06771 -0.01341 0.00000 0.00889 0.00841 2.07613 A20 2.09403 -0.00989 0.00000 0.01055 0.01009 2.10412 A21 1.89870 0.01841 0.00000 0.01418 0.01384 1.91254 A22 2.18807 0.06038 0.00000 0.00842 0.00843 2.19651 A23 2.04690 -0.02949 0.00000 -0.00080 -0.00081 2.04608 A24 2.04821 -0.03098 0.00000 -0.00765 -0.00766 2.04054 A25 1.39950 0.04230 0.00000 0.04987 0.04976 1.44926 A26 1.86841 -0.05301 0.00000 -0.01401 -0.01402 1.85439 A27 1.73120 0.01527 0.00000 0.01577 0.01611 1.74731 A28 2.09484 -0.00629 0.00000 -0.00563 -0.00583 2.08901 A29 2.12147 -0.00341 0.00000 -0.00581 -0.00695 2.11452 A30 2.02206 0.00758 0.00000 -0.00530 -0.00557 2.01649 D1 -1.89350 0.07225 0.00000 0.00246 0.00251 -1.89099 D2 1.24399 0.04830 0.00000 -0.00456 -0.00452 1.23948 D3 -0.07648 0.03458 0.00000 0.01401 0.01397 -0.06251 D4 3.06101 0.01063 0.00000 0.00699 0.00695 3.06796 D5 2.73481 0.02838 0.00000 -0.04686 -0.04668 2.68812 D6 -0.41088 0.00442 0.00000 -0.05388 -0.05371 -0.46459 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06929 0.00580 0.00000 0.00724 0.00692 2.07622 D9 -2.10592 0.00146 0.00000 0.00331 0.00271 -2.10320 D10 -2.06929 -0.00580 0.00000 -0.00724 -0.00692 -2.07622 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10797 -0.00433 0.00000 -0.00393 -0.00421 2.10376 D13 2.10592 -0.00146 0.00000 -0.00331 -0.00271 2.10320 D14 -2.10797 0.00433 0.00000 0.00393 0.00421 -2.10376 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.90060 -0.06933 0.00000 -0.03980 -0.03971 1.86089 D17 -2.52383 -0.02961 0.00000 -0.06675 -0.06689 -2.59072 D18 -0.12620 -0.02925 0.00000 -0.01284 -0.01269 -0.13889 D19 -1.23690 -0.04539 0.00000 -0.03277 -0.03265 -1.26955 D20 0.62186 -0.00567 0.00000 -0.05971 -0.05983 0.56203 D21 3.01949 -0.00531 0.00000 -0.00581 -0.00563 3.01386 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05034 -0.00417 0.00000 0.00416 0.00410 -2.04624 D24 2.07211 0.00431 0.00000 0.00316 0.00322 2.07532 D25 -2.07211 -0.00431 0.00000 -0.00316 -0.00322 -2.07532 D26 2.16074 -0.00848 0.00000 0.00100 0.00088 2.16163 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05034 0.00417 0.00000 -0.00416 -0.00410 2.04624 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16074 0.00848 0.00000 -0.00100 -0.00088 -2.16163 D31 -1.90060 0.06933 0.00000 0.03980 0.03971 -1.86089 D32 1.23690 0.04539 0.00000 0.03277 0.03265 1.26955 D33 0.12620 0.02925 0.00000 0.01284 0.01269 0.13889 D34 -3.01949 0.00531 0.00000 0.00581 0.00563 -3.01386 D35 2.52383 0.02961 0.00000 0.06675 0.06689 2.59072 D36 -0.62186 0.00567 0.00000 0.05971 0.05983 -0.56203 D37 1.89350 -0.07225 0.00000 -0.00246 -0.00251 1.89099 D38 0.07648 -0.03458 0.00000 -0.01401 -0.01397 0.06251 D39 -2.73481 -0.02838 0.00000 0.04686 0.04668 -2.68812 D40 -1.24399 -0.04830 0.00000 0.00456 0.00452 -1.23948 D41 -3.06101 -0.01063 0.00000 -0.00699 -0.00695 -3.06796 D42 0.41088 -0.00442 0.00000 0.05388 0.05371 0.46459 Item Value Threshold Converged? Maximum Force 0.112835 0.000450 NO RMS Force 0.036733 0.000300 NO Maximum Displacement 0.092483 0.001800 NO RMS Displacement 0.038415 0.001200 NO Predicted change in Energy=-1.889869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.680544 0.160628 1.068992 2 6 0 1.737498 0.635023 0.118245 3 6 0 1.015979 -0.158740 -0.795115 4 6 0 -0.833648 0.432851 0.871151 5 6 0 0.259032 1.107901 1.450143 6 6 0 0.953070 0.713150 2.625213 7 1 0 2.852252 -0.913803 1.171467 8 1 0 3.483946 0.803483 1.437812 9 1 0 1.550115 1.707839 0.102706 10 1 0 0.732470 0.237849 -1.771953 11 1 0 1.266919 -1.217349 -0.888744 12 1 0 -1.286915 -0.400522 1.411917 13 1 0 -1.607940 0.986413 0.336441 14 1 0 0.611415 2.008076 0.948348 15 1 0 0.682696 -0.219884 3.125946 16 1 0 1.478989 1.444756 3.244008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420671 0.000000 3 C 2.519457 1.408856 0.000000 4 C 3.530268 2.686733 2.558817 0.000000 5 C 2.627988 2.045343 2.686733 1.408856 0.000000 6 C 2.389826 2.627988 3.530268 2.519457 1.420671 7 H 1.092881 2.179637 2.794542 3.935674 3.299961 8 H 1.093044 2.195385 3.464490 4.370365 3.239273 9 H 2.146028 1.089168 2.139042 2.810414 1.960206 10 H 3.445565 2.177309 1.091729 3.078433 3.370911 11 H 2.780267 2.160267 1.091967 3.198871 3.448626 12 H 4.021594 3.448626 3.198871 1.091967 2.160267 13 H 4.428277 3.370911 3.078433 1.091729 2.177309 14 H 2.776492 1.960206 2.810414 2.139042 1.089168 15 H 2.892619 3.299961 3.935674 2.794542 2.179637 16 H 2.797036 3.239273 4.370365 3.464490 2.195385 6 7 8 9 10 6 C 0.000000 7 H 2.892619 0.000000 8 H 2.797036 1.849067 0.000000 9 H 2.776492 3.116218 2.517949 0.000000 10 H 4.428277 3.805719 4.265343 2.518682 0.000000 11 H 4.021594 2.617230 3.796292 3.101596 1.784179 12 H 2.780267 4.177796 4.920510 3.769345 3.823933 13 H 3.445565 4.919492 5.212847 3.247829 3.237776 14 H 2.146028 3.688971 3.153102 1.298619 3.247829 15 H 1.092881 3.001414 3.426963 3.688971 4.919492 16 H 1.093044 3.426963 2.773702 3.153102 5.212847 11 12 13 14 15 11 H 0.000000 12 H 3.533032 0.000000 13 H 3.823933 1.784179 0.000000 14 H 3.769345 3.101596 2.518682 0.000000 15 H 4.177796 2.617230 3.805719 3.116218 0.000000 16 H 4.920510 3.796292 4.265343 2.517949 1.849067 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 -0.725917 1.047910 1.194913 2 6 0 0.377488 0.169766 1.022672 3 6 0 0.377488 -1.215500 1.279408 4 6 0 0.377488 -1.215500 -1.279408 5 6 0 0.377488 0.169766 -1.022672 6 6 0 -0.725917 1.047910 -1.194913 7 1 0 -1.695087 0.645931 1.500707 8 1 0 -0.575978 2.113472 1.386851 9 1 0 1.302321 0.607453 0.649309 10 1 0 1.285813 -1.717069 1.618888 11 1 0 -0.491421 -1.662841 1.766516 12 1 0 -0.491421 -1.662841 -1.766516 13 1 0 1.285813 -1.717069 -1.618888 14 1 0 1.302321 0.607453 -0.649309 15 1 0 -1.695087 0.645931 -1.500707 16 1 0 -0.575978 2.113472 -1.386851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2904042 3.7138687 2.2899087 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7658286363 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000673 Ang= -0.08 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.438183006 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 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 -0.028539705 0.003703369 -0.008246488 2 6 0.091262781 -0.052016059 -0.101315539 3 6 0.056760001 0.014244659 0.008627076 4 6 0.010328036 0.029095622 0.050456030 5 6 -0.116873247 0.014554898 0.086187023 6 6 -0.005240984 -0.003748575 -0.029235501 7 1 -0.004030458 0.013550400 -0.002622467 8 1 -0.017339660 -0.003822502 -0.001115581 9 1 0.043143309 -0.027964856 -0.035219293 10 1 -0.014967108 0.006830828 0.020513348 11 1 -0.008125739 0.007680358 0.012929598 12 1 0.015104902 0.000250188 -0.007998085 13 1 0.022268321 -0.005078682 -0.013030765 14 1 -0.044444705 0.000049602 0.043685725 15 1 0.002241662 0.011544303 -0.008272804 16 1 -0.001547406 -0.008873552 -0.015342277 ------------------------------------------------------------------- Cartesian Forces: Max 0.116873247 RMS 0.035989215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091559116 RMS 0.030702049 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 --- -0.15718 0.00718 0.01775 0.01841 0.01973 Eigenvalues --- 0.03208 0.03439 0.03797 0.04751 0.04765 Eigenvalues --- 0.05226 0.05277 0.05595 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08112 0.08258 0.08666 Eigenvalues --- 0.08724 0.10089 0.11349 0.12454 0.15980 Eigenvalues --- 0.15999 0.17539 0.21958 0.34401 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34597 0.37541 0.38213 Eigenvalues --- 0.40723 0.428181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D6 D42 D5 1 0.57711 -0.57520 0.17154 -0.17154 0.17137 D39 D35 D17 D36 D20 1 -0.17137 -0.16873 0.16873 -0.16846 0.16846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 -0.05453 -0.02185 -0.15718 2 R2 -0.57711 0.57711 0.00000 0.00718 3 R3 0.00303 -0.00303 0.00000 0.01775 4 R4 0.00411 -0.00411 0.00000 0.01841 5 R5 -0.05422 0.05422 -0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57520 -0.57520 -0.01404 0.03439 8 R8 -0.00402 0.00402 0.00000 0.03797 9 R9 -0.00295 0.00295 -0.00998 0.04751 10 R10 -0.05422 0.05422 0.00000 0.04765 11 R11 -0.00295 0.00295 0.03732 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05277 13 R13 0.05453 -0.05453 0.04863 0.05595 14 R14 0.00014 -0.00014 -0.00658 0.06013 15 R15 0.00303 -0.00303 0.00247 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11182 -0.11182 0.00427 0.07822 18 A2 -0.01579 0.01579 0.00000 0.08112 19 A3 -0.02001 0.02001 -0.00340 0.08258 20 A4 0.00146 -0.00146 0.00222 0.08666 21 A5 0.04191 -0.04191 0.00000 0.08724 22 A6 -0.02313 0.02313 0.00000 0.10089 23 A7 -0.00033 0.00033 -0.08585 0.11349 24 A8 -0.00931 0.00931 0.00000 0.12454 25 A9 0.00964 -0.00964 0.00014 0.15980 26 A10 -0.11256 0.11256 0.00000 0.15999 27 A11 0.03384 -0.03384 0.00000 0.17539 28 A12 0.03244 -0.03244 0.05674 0.21958 29 A13 -0.04303 0.04303 -0.00979 0.34401 30 A14 -0.00244 0.00244 0.00018 0.34434 31 A15 0.03511 -0.03511 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.00244 0.00244 -0.00066 0.34439 34 A18 -0.04303 0.04303 -0.00255 0.34441 35 A19 0.03244 -0.03244 0.00000 0.34441 36 A20 0.03384 -0.03384 0.00000 0.34441 37 A21 0.03511 -0.03511 -0.02922 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34597 39 A23 0.00964 -0.00964 -0.01990 0.37541 40 A24 -0.00931 0.00931 0.00000 0.38213 41 A25 0.11182 -0.11182 0.00000 0.40723 42 A26 0.00146 -0.00146 -0.06707 0.42818 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01579 0.01579 0.000001000.00000 45 A29 -0.02001 0.02001 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 -0.05515 0.05515 0.000001000.00000 48 D2 -0.05532 0.05532 0.000001000.00000 49 D3 0.00848 -0.00848 0.000001000.00000 50 D4 0.00831 -0.00831 0.000001000.00000 51 D5 -0.17137 0.17137 0.000001000.00000 52 D6 -0.17154 0.17154 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01327 -0.01327 0.000001000.00000 55 D9 0.00678 -0.00678 0.000001000.00000 56 D10 -0.01327 0.01327 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00649 0.00649 0.000001000.00000 59 D13 -0.00678 0.00678 0.000001000.00000 60 D14 0.00649 -0.00649 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05437 0.05437 0.000001000.00000 63 D17 -0.16873 0.16873 0.000001000.00000 64 D18 0.00576 -0.00576 0.000001000.00000 65 D19 -0.05409 0.05409 0.000001000.00000 66 D20 -0.16846 0.16846 0.000001000.00000 67 D21 0.00603 -0.00603 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01620 -0.01620 0.000001000.00000 70 D24 0.00641 -0.00641 0.000001000.00000 71 D25 -0.00641 0.00641 0.000001000.00000 72 D26 0.00979 -0.00979 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01620 0.01620 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00979 0.00979 0.000001000.00000 77 D31 0.05437 -0.05437 0.000001000.00000 78 D32 0.05409 -0.05409 0.000001000.00000 79 D33 -0.00576 0.00576 0.000001000.00000 80 D34 -0.00603 0.00603 0.000001000.00000 81 D35 0.16873 -0.16873 0.000001000.00000 82 D36 0.16846 -0.16846 0.000001000.00000 83 D37 0.05515 -0.05515 0.000001000.00000 84 D38 -0.00848 0.00848 0.000001000.00000 85 D39 0.17137 -0.17137 0.000001000.00000 86 D40 0.05532 -0.05532 0.000001000.00000 87 D41 -0.00831 0.00831 0.000001000.00000 88 D42 0.17154 -0.17154 0.000001000.00000 RFO step: Lambda0=2.981815485D-03 Lambda=-8.82921804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07126164 RMS(Int)= 0.00248266 Iteration 2 RMS(Cart)= 0.00323742 RMS(Int)= 0.00048777 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048773 ClnCor: largest displacement from symmetrization is 2.72D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68468 -0.05435 0.00000 -0.03245 -0.03245 2.65223 R2 4.51612 0.07191 0.00000 0.20525 0.20525 4.72137 R3 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R4 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R5 2.66235 -0.07740 0.00000 -0.04138 -0.04138 2.62097 R6 2.05823 -0.03447 0.00000 -0.02209 -0.02209 2.03614 R7 4.83546 0.09156 0.00000 0.09989 0.09989 4.93535 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66235 -0.07740 0.00000 -0.04138 -0.04138 2.62097 R11 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68468 -0.05435 0.00000 -0.03245 -0.03245 2.65223 R14 2.05823 -0.03447 0.00000 -0.02209 -0.02209 2.03614 R15 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44926 0.03984 0.00000 0.04333 0.04240 1.49166 A2 2.08901 -0.00598 0.00000 -0.00605 -0.00527 2.08375 A3 2.11452 -0.00474 0.00000 -0.00397 -0.00441 2.11011 A4 1.85439 -0.04367 0.00000 -0.05116 -0.05099 1.80340 A5 1.74731 0.01123 0.00000 0.00956 0.01006 1.75738 A6 2.01649 0.00723 0.00000 0.00865 0.00843 2.02492 A7 2.19651 0.04573 0.00000 0.03240 0.03245 2.22896 A8 2.04054 -0.02187 0.00000 -0.01363 -0.01395 2.02659 A9 2.04608 -0.02406 0.00000 -0.01911 -0.01942 2.02666 A10 1.38754 0.03393 0.00000 0.06285 0.06214 1.44969 A11 2.10412 -0.00571 0.00000 -0.00962 -0.01056 2.09356 A12 2.07613 -0.00887 0.00000 -0.01292 -0.01142 2.06470 A13 1.88699 0.00876 0.00000 0.01285 0.01332 1.90031 A14 2.03318 -0.04734 0.00000 -0.06390 -0.06392 1.96926 A15 1.91254 0.01559 0.00000 0.01331 0.01287 1.92541 A16 1.38754 0.03393 0.00000 0.06285 0.06214 1.44969 A17 2.03318 -0.04734 0.00000 -0.06390 -0.06392 1.96926 A18 1.88699 0.00876 0.00000 0.01285 0.01332 1.90031 A19 2.07613 -0.00887 0.00000 -0.01292 -0.01142 2.06470 A20 2.10412 -0.00571 0.00000 -0.00962 -0.01056 2.09356 A21 1.91254 0.01559 0.00000 0.01331 0.01287 1.92541 A22 2.19651 0.04573 0.00000 0.03240 0.03245 2.22896 A23 2.04608 -0.02406 0.00000 -0.01911 -0.01942 2.02666 A24 2.04054 -0.02187 0.00000 -0.01363 -0.01395 2.02659 A25 1.44926 0.03984 0.00000 0.04333 0.04240 1.49166 A26 1.85439 -0.04367 0.00000 -0.05116 -0.05099 1.80340 A27 1.74731 0.01123 0.00000 0.00956 0.01006 1.75738 A28 2.08901 -0.00598 0.00000 -0.00605 -0.00527 2.08375 A29 2.11452 -0.00474 0.00000 -0.00397 -0.00441 2.11011 A30 2.01649 0.00723 0.00000 0.00865 0.00843 2.02492 D1 -1.89099 0.05879 0.00000 0.10373 0.10401 -1.78698 D2 1.23948 0.03695 0.00000 0.06551 0.06552 1.30500 D3 -0.06251 0.03057 0.00000 0.06883 0.06888 0.00637 D4 3.06796 0.00873 0.00000 0.03061 0.03039 3.09835 D5 2.68812 0.02181 0.00000 0.06667 0.06706 2.75518 D6 -0.46459 -0.00003 0.00000 0.02845 0.02857 -0.43602 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07622 0.00340 0.00000 0.00409 0.00338 2.07959 D9 -2.10320 -0.00015 0.00000 -0.00147 -0.00195 -2.10515 D10 -2.07622 -0.00340 0.00000 -0.00409 -0.00338 -2.07959 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10376 -0.00355 0.00000 -0.00556 -0.00532 2.09844 D13 2.10320 0.00015 0.00000 0.00147 0.00195 2.10515 D14 -2.10376 0.00355 0.00000 0.00556 0.00532 -2.09844 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.86089 -0.06054 0.00000 -0.09393 -0.09408 1.76681 D17 -2.59072 -0.03111 0.00000 -0.04337 -0.04378 -2.63450 D18 -0.13889 -0.02371 0.00000 -0.05311 -0.05315 -0.19204 D19 -1.26955 -0.03865 0.00000 -0.05564 -0.05562 -1.32517 D20 0.56203 -0.00923 0.00000 -0.00508 -0.00532 0.55671 D21 3.01386 -0.00182 0.00000 -0.01482 -0.01469 2.99916 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.04624 -0.00358 0.00000 -0.01171 -0.01037 -2.05660 D24 2.07532 0.00292 0.00000 0.00654 0.00750 2.08282 D25 -2.07532 -0.00292 0.00000 -0.00654 -0.00750 -2.08282 D26 2.16163 -0.00650 0.00000 -0.01824 -0.01786 2.14376 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.04624 0.00358 0.00000 0.01171 0.01037 2.05660 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16163 0.00650 0.00000 0.01824 0.01786 -2.14376 D31 -1.86089 0.06054 0.00000 0.09393 0.09408 -1.76681 D32 1.26955 0.03865 0.00000 0.05564 0.05562 1.32517 D33 0.13889 0.02371 0.00000 0.05311 0.05315 0.19204 D34 -3.01386 0.00182 0.00000 0.01482 0.01469 -2.99916 D35 2.59072 0.03111 0.00000 0.04337 0.04378 2.63450 D36 -0.56203 0.00923 0.00000 0.00508 0.00532 -0.55671 D37 1.89099 -0.05879 0.00000 -0.10373 -0.10401 1.78698 D38 0.06251 -0.03057 0.00000 -0.06883 -0.06888 -0.00637 D39 -2.68812 -0.02181 0.00000 -0.06667 -0.06706 -2.75518 D40 -1.23948 -0.03695 0.00000 -0.06551 -0.06552 -1.30500 D41 -3.06796 -0.00873 0.00000 -0.03061 -0.03039 -3.09835 D42 0.46459 0.00003 0.00000 -0.02845 -0.02857 0.43602 Item Value Threshold Converged? Maximum Force 0.091559 0.000450 NO RMS Force 0.030702 0.000300 NO Maximum Displacement 0.279636 0.001800 NO RMS Displacement 0.072324 0.001200 NO Predicted change in Energy=-1.021282D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715841 0.152134 1.027791 2 6 0 1.822498 0.606391 0.045242 3 6 0 1.040711 -0.157213 -0.808790 4 6 0 -0.847125 0.446599 0.891896 5 6 0 0.176910 1.132721 1.527695 6 6 0 0.909855 0.729767 2.654741 7 1 0 2.851218 -0.917325 1.172740 8 1 0 3.521635 0.787935 1.386766 9 1 0 1.698092 1.674329 -0.025392 10 1 0 0.769072 0.229986 -1.788297 11 1 0 1.231974 -1.227277 -0.865124 12 1 0 -1.266425 -0.428181 1.385597 13 1 0 -1.627602 0.996546 0.370784 14 1 0 0.472961 2.066179 1.078286 15 1 0 0.682764 -0.223759 3.126226 16 1 0 1.424041 1.458837 3.276417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403500 0.000000 3 C 2.504952 1.386958 0.000000 4 C 3.577695 2.805217 2.611675 0.000000 5 C 2.767241 2.276543 2.805217 1.386958 0.000000 6 C 2.498441 2.767241 3.577695 2.504952 1.403500 7 H 1.087695 2.156670 2.789653 3.951822 3.388304 8 H 1.087387 2.172490 3.445106 4.409928 3.365401 9 H 2.112365 1.077477 2.097714 2.971004 2.240404 10 H 3.424371 2.147848 1.087725 3.137267 3.487318 11 H 2.772682 2.130686 1.088482 3.195565 3.522547 12 H 4.040202 3.522547 3.195565 1.088482 2.130686 13 H 4.473274 3.487318 3.137267 1.087725 2.147848 14 H 2.949005 2.240404 2.971004 2.097714 1.077477 15 H 2.945866 3.388304 3.951822 2.789653 2.156670 16 H 2.903883 3.365401 4.409928 3.445106 2.172490 6 7 8 9 10 6 C 0.000000 7 H 2.945866 0.000000 8 H 2.903883 1.844771 0.000000 9 H 2.949005 3.079268 2.470870 0.000000 10 H 4.473274 3.797288 4.238978 2.461105 0.000000 11 H 4.040202 2.621243 3.791391 3.056425 1.786096 12 H 2.772682 4.152054 4.940087 3.898692 3.827536 13 H 3.424371 4.936179 5.252655 3.417101 3.315613 14 H 2.112365 3.816585 3.320163 1.694874 3.417101 15 H 1.087695 2.999888 3.479717 3.816585 4.936179 16 H 1.087387 3.479717 2.901860 3.320163 5.252655 11 12 13 14 15 11 H 0.000000 12 H 3.456342 0.000000 13 H 3.827536 1.786096 0.000000 14 H 3.898692 3.056425 2.461105 0.000000 15 H 4.152054 2.621243 3.797288 3.079268 0.000000 16 H 4.940087 3.791391 4.238978 2.470870 1.844771 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 -0.715508 1.045984 1.249221 2 6 0 0.373566 0.167678 1.138272 3 6 0 0.373566 -1.209120 1.305837 4 6 0 0.373566 -1.209120 -1.305837 5 6 0 0.373566 0.167678 -1.138272 6 6 0 -0.715508 1.045984 -1.249221 7 1 0 -1.697099 0.650136 1.499944 8 1 0 -0.561834 2.103391 1.450930 9 1 0 1.311975 0.610128 0.847437 10 1 0 1.270781 -1.713369 1.657806 11 1 0 -0.513569 -1.677541 1.728171 12 1 0 -0.513569 -1.677541 -1.728171 13 1 0 1.270781 -1.713369 -1.657806 14 1 0 1.311975 0.610128 -0.847437 15 1 0 -1.697099 0.650136 -1.499944 16 1 0 -0.561834 2.103391 -1.450930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264664 3.4177821 2.1834161 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9144710816 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002031 Ang= 0.23 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509900474 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 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 -0.027213163 0.000782136 -0.007867014 2 6 0.053846116 -0.024344593 -0.044303901 3 6 0.033825348 -0.001152872 0.003603483 4 6 0.001484573 0.009191115 0.032738171 5 6 -0.052268764 0.009595562 0.051291331 6 6 -0.005919841 -0.006028395 -0.027049433 7 1 -0.001566277 0.009832738 -0.001176166 8 1 -0.014743651 -0.002273341 0.001571892 9 1 0.016008648 -0.007155393 -0.012534746 10 1 -0.014327703 0.006779675 0.017263931 11 1 -0.008821314 0.005694880 0.010103289 12 1 0.011811861 -0.000904507 -0.008484426 13 1 0.019163402 -0.003932237 -0.012907050 14 1 -0.014912524 0.002734543 0.015321071 15 1 0.002249728 0.008612214 -0.004613874 16 1 0.001383561 -0.007431525 -0.012956557 ------------------------------------------------------------------- Cartesian Forces: Max 0.053846116 RMS 0.019330642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037319599 RMS 0.013795282 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 --- -0.18114 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02501 0.03147 0.04191 0.04781 0.05185 Eigenvalues --- 0.05479 0.05587 0.05939 0.06793 0.07367 Eigenvalues --- 0.07710 0.07937 0.07945 0.08261 0.08316 Eigenvalues --- 0.08407 0.10195 0.12184 0.15349 0.15971 Eigenvalues --- 0.15982 0.17762 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.36933 0.38495 0.39959 Eigenvalues --- 0.40872 0.529421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D5 D39 D6 1 0.58068 -0.57719 0.17002 -0.17002 0.16957 D42 D35 D17 D36 D20 1 -0.16957 -0.16579 0.16579 -0.16579 0.16579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05473 -0.05473 -0.01048 -0.18114 2 R2 -0.58068 0.58068 0.00000 0.00660 3 R3 0.00310 -0.00310 0.00000 0.01802 4 R4 0.00419 -0.00419 0.00000 0.01848 5 R5 -0.05402 0.05402 -0.00124 0.02000 6 R6 0.00025 -0.00025 0.02016 0.02501 7 R7 0.57719 -0.57719 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 0.01075 0.04781 10 R10 -0.05402 0.05402 0.00000 0.05185 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 -0.00337 0.05587 13 R13 0.05473 -0.05473 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 0.00372 0.07710 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.01375 0.01375 -0.00075 0.07945 19 A3 -0.02319 0.02319 0.00403 0.08261 20 A4 -0.00051 0.00051 0.00000 0.08316 21 A5 0.04219 -0.04219 0.01117 0.08407 22 A6 -0.02186 0.02186 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01977 0.15349 25 A9 0.00964 -0.00964 0.00100 0.15971 26 A10 -0.11298 0.11298 0.00000 0.15982 27 A11 0.03877 -0.03877 0.00000 0.17762 28 A12 0.03029 -0.03029 0.00639 0.32046 29 A13 -0.04404 0.04404 -0.01263 0.34347 30 A14 -0.00006 0.00006 -0.00030 0.34434 31 A15 0.03381 -0.03381 0.00000 0.34437 32 A16 -0.11298 0.11298 0.00000 0.34437 33 A17 -0.00006 0.00006 0.00018 0.34439 34 A18 -0.04404 0.04404 -0.00071 0.34440 35 A19 0.03029 -0.03029 0.00000 0.34441 36 A20 0.03877 -0.03877 0.00000 0.34441 37 A21 0.03381 -0.03381 0.00000 0.34597 38 A22 -0.00055 0.00055 0.00356 0.36933 39 A23 0.00964 -0.00964 0.00000 0.38495 40 A24 -0.00909 0.00909 -0.01028 0.39959 41 A25 0.11189 -0.11189 0.00000 0.40872 42 A26 -0.00051 0.00051 -0.05244 0.52942 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01375 0.01375 0.000001000.00000 45 A29 -0.02319 0.02319 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 -0.05494 0.05494 0.000001000.00000 48 D2 -0.05450 0.05450 0.000001000.00000 49 D3 0.00644 -0.00644 0.000001000.00000 50 D4 0.00689 -0.00689 0.000001000.00000 51 D5 -0.17002 0.17002 0.000001000.00000 52 D6 -0.16957 0.16957 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01124 -0.01124 0.000001000.00000 55 D9 0.00348 -0.00348 0.000001000.00000 56 D10 -0.01124 0.01124 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00776 0.00776 0.000001000.00000 59 D13 -0.00348 0.00348 0.000001000.00000 60 D14 0.00776 -0.00776 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05317 0.05317 0.000001000.00000 63 D17 -0.16579 0.16579 0.000001000.00000 64 D18 0.00432 -0.00432 0.000001000.00000 65 D19 -0.05316 0.05316 0.000001000.00000 66 D20 -0.16579 0.16579 0.000001000.00000 67 D21 0.00432 -0.00432 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01357 -0.01357 0.000001000.00000 70 D24 0.00212 -0.00212 0.000001000.00000 71 D25 -0.00212 0.00212 0.000001000.00000 72 D26 0.01145 -0.01145 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01357 0.01357 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01145 0.01145 0.000001000.00000 77 D31 0.05317 -0.05317 0.000001000.00000 78 D32 0.05316 -0.05316 0.000001000.00000 79 D33 -0.00432 0.00432 0.000001000.00000 80 D34 -0.00432 0.00432 0.000001000.00000 81 D35 0.16579 -0.16579 0.000001000.00000 82 D36 0.16579 -0.16579 0.000001000.00000 83 D37 0.05494 -0.05494 0.000001000.00000 84 D38 -0.00644 0.00644 0.000001000.00000 85 D39 0.17002 -0.17002 0.000001000.00000 86 D40 0.05450 -0.05450 0.000001000.00000 87 D41 -0.00689 0.00689 0.000001000.00000 88 D42 0.16957 -0.16957 0.000001000.00000 RFO step: Lambda0=6.038119390D-04 Lambda=-2.04999607D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06535026 RMS(Int)= 0.00391893 Iteration 2 RMS(Cart)= 0.00401329 RMS(Int)= 0.00156119 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00156110 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156110 ClnCor: largest displacement from symmetrization is 4.19D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65223 -0.03732 0.00000 -0.03249 -0.03249 2.61975 R2 4.72137 0.02133 0.00000 0.00520 0.00509 4.72646 R3 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R4 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R5 2.62097 -0.03493 0.00000 -0.02708 -0.02708 2.59389 R6 2.03614 -0.00812 0.00000 0.01292 0.01292 2.04906 R7 4.93535 0.02986 0.00000 -0.08994 -0.08984 4.84551 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04582 R10 2.62097 -0.03493 0.00000 -0.02708 -0.02708 2.59389 R11 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04582 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65223 -0.03732 0.00000 -0.03249 -0.03249 2.61975 R14 2.03614 -0.00812 0.00000 0.01292 0.01292 2.04906 R15 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 A1 1.49166 0.01491 0.00000 0.03536 0.03952 1.53118 A2 2.08375 -0.00108 0.00000 0.00528 0.00488 2.08862 A3 2.11011 -0.00238 0.00000 -0.00093 -0.00087 2.10924 A4 1.80340 -0.01825 0.00000 -0.02058 -0.02207 1.78133 A5 1.75738 0.00279 0.00000 -0.05164 -0.05353 1.70384 A6 2.02492 0.00342 0.00000 0.00959 0.00881 2.03374 A7 2.22896 0.00534 0.00000 -0.06488 -0.06671 2.16225 A8 2.02659 -0.00357 0.00000 0.02786 0.02675 2.05335 A9 2.02666 -0.00229 0.00000 0.03307 0.03181 2.05847 A10 1.44969 0.01302 0.00000 0.05395 0.05812 1.50780 A11 2.09356 -0.00190 0.00000 0.00953 0.00972 2.10328 A12 2.06470 -0.00148 0.00000 0.01768 0.01804 2.08274 A13 1.90031 -0.00129 0.00000 -0.06785 -0.07129 1.82902 A14 1.96926 -0.02357 0.00000 -0.07374 -0.07543 1.89383 A15 1.92541 0.01019 0.00000 0.03110 0.02638 1.95178 A16 1.44969 0.01302 0.00000 0.05395 0.05812 1.50780 A17 1.96926 -0.02357 0.00000 -0.07374 -0.07543 1.89383 A18 1.90031 -0.00129 0.00000 -0.06785 -0.07129 1.82902 A19 2.06470 -0.00148 0.00000 0.01768 0.01804 2.08274 A20 2.09356 -0.00190 0.00000 0.00953 0.00972 2.10328 A21 1.92541 0.01019 0.00000 0.03110 0.02638 1.95178 A22 2.22896 0.00534 0.00000 -0.06488 -0.06671 2.16225 A23 2.02666 -0.00229 0.00000 0.03307 0.03181 2.05847 A24 2.02659 -0.00357 0.00000 0.02786 0.02675 2.05335 A25 1.49166 0.01491 0.00000 0.03536 0.03952 1.53118 A26 1.80340 -0.01825 0.00000 -0.02058 -0.02207 1.78133 A27 1.75738 0.00279 0.00000 -0.05164 -0.05353 1.70384 A28 2.08375 -0.00108 0.00000 0.00528 0.00488 2.08862 A29 2.11011 -0.00238 0.00000 -0.00093 -0.00087 2.10924 A30 2.02492 0.00342 0.00000 0.00959 0.00881 2.03374 D1 -1.78698 0.02750 0.00000 0.11442 0.11349 -1.67349 D2 1.30500 0.01410 0.00000 0.01496 0.01512 1.32012 D3 0.00637 0.01482 0.00000 0.11081 0.11082 0.11719 D4 3.09835 0.00142 0.00000 0.01136 0.01245 3.11080 D5 2.75518 0.01545 0.00000 0.15363 0.15238 2.90756 D6 -0.43602 0.00205 0.00000 0.05418 0.05401 -0.38201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.07959 0.00152 0.00000 0.01261 0.01260 2.09220 D9 -2.10515 -0.00020 0.00000 -0.00414 -0.00371 -2.10886 D10 -2.07959 -0.00152 0.00000 -0.01261 -0.01260 -2.09220 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09844 -0.00172 0.00000 -0.01674 -0.01631 2.08213 D13 2.10515 0.00020 0.00000 0.00414 0.00371 2.10886 D14 -2.09844 0.00172 0.00000 0.01674 0.01631 -2.08213 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.76681 -0.02839 0.00000 -0.10760 -0.10572 1.66109 D17 -2.63450 -0.02262 0.00000 -0.15492 -0.15396 -2.78846 D18 -0.19204 -0.00833 0.00000 -0.05386 -0.05334 -0.24538 D19 -1.32517 -0.01495 0.00000 -0.00802 -0.00695 -1.33212 D20 0.55671 -0.00919 0.00000 -0.05534 -0.05519 0.50151 D21 2.99916 0.00510 0.00000 0.04572 0.04543 3.04460 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05660 -0.00175 0.00000 -0.03522 -0.03376 -2.09036 D24 2.08282 0.00214 0.00000 0.02399 0.02255 2.10537 D25 -2.08282 -0.00214 0.00000 -0.02399 -0.02255 -2.10537 D26 2.14376 -0.00389 0.00000 -0.05920 -0.05630 2.08746 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05660 0.00175 0.00000 0.03522 0.03376 2.09036 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.14376 0.00389 0.00000 0.05920 0.05630 -2.08746 D31 -1.76681 0.02839 0.00000 0.10760 0.10572 -1.66109 D32 1.32517 0.01495 0.00000 0.00802 0.00695 1.33212 D33 0.19204 0.00833 0.00000 0.05386 0.05334 0.24538 D34 -2.99916 -0.00510 0.00000 -0.04572 -0.04543 -3.04460 D35 2.63450 0.02262 0.00000 0.15492 0.15396 2.78846 D36 -0.55671 0.00919 0.00000 0.05534 0.05519 -0.50151 D37 1.78698 -0.02750 0.00000 -0.11442 -0.11349 1.67349 D38 -0.00637 -0.01482 0.00000 -0.11081 -0.11082 -0.11719 D39 -2.75518 -0.01545 0.00000 -0.15363 -0.15238 -2.90756 D40 -1.30500 -0.01410 0.00000 -0.01496 -0.01512 -1.32012 D41 -3.09835 -0.00142 0.00000 -0.01136 -0.01245 -3.11080 D42 0.43602 -0.00205 0.00000 -0.05418 -0.05401 0.38201 Item Value Threshold Converged? Maximum Force 0.037320 0.000450 NO RMS Force 0.013795 0.000300 NO Maximum Displacement 0.198005 0.001800 NO RMS Displacement 0.067087 0.001200 NO Predicted change in Energy=-3.182520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695843 0.148588 1.004781 2 6 0 1.873526 0.638961 0.002193 3 6 0 1.050358 -0.146867 -0.765251 4 6 0 -0.803113 0.445953 0.904477 5 6 0 0.144972 1.191827 1.559387 6 6 0 0.887909 0.726844 2.633487 7 1 0 2.791815 -0.917844 1.143448 8 1 0 3.473151 0.761035 1.430714 9 1 0 1.778502 1.715229 -0.089203 10 1 0 0.686602 0.207328 -1.718221 11 1 0 1.186707 -1.220835 -0.760344 12 1 0 -1.163593 -0.469107 1.356960 13 1 0 -1.565493 0.927646 0.310614 14 1 0 0.422940 2.148796 1.131977 15 1 0 0.657688 -0.235258 3.066009 16 1 0 1.458605 1.405374 3.245549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386310 0.000000 3 C 2.434734 1.372626 0.000000 4 C 3.513002 2.831213 2.564134 0.000000 5 C 2.811206 2.391321 2.831213 1.372626 0.000000 6 C 2.501138 2.811206 3.513002 2.434734 1.386310 7 H 1.079684 2.137606 2.696333 3.852345 3.410204 8 H 1.077366 2.148110 3.393593 4.320028 3.358409 9 H 2.119594 1.084313 2.110601 3.043550 2.379121 10 H 3.384559 2.134225 1.079779 3.025680 3.464869 11 H 2.696012 2.124152 1.082599 3.083699 3.505325 12 H 3.924389 3.505325 3.083699 1.082599 2.124152 13 H 4.387229 3.464869 3.025680 1.079779 2.134225 14 H 3.030363 2.379121 3.043550 2.110601 1.084313 15 H 2.924051 3.410204 3.852345 2.696333 2.137606 16 H 2.851545 3.358409 4.320028 3.393593 2.148110 6 7 8 9 10 6 C 0.000000 7 H 2.924051 0.000000 8 H 2.851545 1.834496 0.000000 9 H 3.030363 3.078848 2.468292 0.000000 10 H 4.387229 3.726537 4.241136 2.473805 0.000000 11 H 3.924389 2.508506 3.735823 3.069385 1.790888 12 H 2.696012 3.986503 4.797717 3.939370 3.652058 13 H 3.384559 4.804745 5.164331 3.458677 3.115600 14 H 2.119594 3.875047 3.364360 1.875316 3.458677 15 H 1.079684 2.952399 3.404941 3.875047 4.804745 16 H 1.077366 3.404941 2.786970 3.364360 5.164331 11 12 13 14 15 11 H 0.000000 12 H 3.251459 0.000000 13 H 3.652058 1.790888 0.000000 14 H 3.939370 3.069385 2.473805 0.000000 15 H 3.986503 2.508506 3.726537 3.078848 0.000000 16 H 4.797717 3.735823 4.241136 2.468292 1.834496 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 -0.749686 0.981458 1.250569 2 6 0 0.396445 0.203498 1.195660 3 6 0 0.396445 -1.166406 1.282067 4 6 0 0.396445 -1.166406 -1.282067 5 6 0 0.396445 0.203498 -1.195660 6 6 0 -0.749686 0.981458 -1.250569 7 1 0 -1.699010 0.519297 1.476200 8 1 0 -0.687497 2.047491 1.393485 9 1 0 1.327200 0.696311 0.937658 10 1 0 1.294777 -1.698284 1.557800 11 1 0 -0.494685 -1.676117 1.625729 12 1 0 -0.494685 -1.676117 -1.625729 13 1 0 1.294777 -1.698284 -1.557800 14 1 0 1.327200 0.696311 -0.937658 15 1 0 -1.699010 0.519297 -1.476200 16 1 0 -0.687497 2.047491 -1.393485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552597 3.3809079 2.2250116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0902402109 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.000000 0.000000 -0.020302 Ang= -2.33 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544170042 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 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 -0.018814824 0.008505126 -0.000865607 2 6 0.038016104 -0.016756383 -0.021321087 3 6 0.008537404 -0.000473955 -0.004775440 4 6 -0.005038338 0.003868158 0.007454477 5 6 -0.027383669 0.004161310 0.037595311 6 6 0.002874698 0.001567873 -0.020404949 7 1 -0.000779784 0.004665272 0.000071999 8 1 -0.006881505 -0.000402698 0.002373060 9 1 0.011405913 -0.010534386 -0.008637047 10 1 -0.010457581 0.005877366 0.010908204 11 1 -0.005541750 0.004167209 0.008296937 12 1 0.009453120 -0.000628802 -0.005211424 13 1 0.012704260 -0.001530798 -0.009957499 14 1 -0.012165407 -0.002995253 0.012597542 15 1 0.001662196 0.003884220 -0.002127897 16 1 0.002409164 -0.003374258 -0.005996582 ------------------------------------------------------------------- Cartesian Forces: Max 0.038016104 RMS 0.012032236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020324565 RMS 0.008779410 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 --- -0.23444 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06153 0.07311 0.07327 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12370 0.15583 0.15807 Eigenvalues --- 0.15906 0.17467 0.32048 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34466 0.34597 0.38583 0.39311 0.40711 Eigenvalues --- 0.41675 0.524261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58919 -0.53509 -0.17122 -0.17122 0.16924 R1 D17 D35 D20 D36 1 0.16924 -0.14799 0.14799 -0.14076 0.14076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16924 -0.00096 -0.23444 2 R2 -0.57695 -0.53509 0.00000 0.00627 3 R3 0.00293 -0.00473 -0.03691 0.01107 4 R4 0.00400 -0.00499 0.00000 0.01804 5 R5 -0.05449 -0.17122 0.00000 0.01905 6 R6 -0.00004 0.02150 -0.01003 0.02125 7 R7 0.57781 0.58919 0.00000 0.03354 8 R8 -0.00416 -0.00591 0.00000 0.04287 9 R9 -0.00306 -0.00217 0.01761 0.05175 10 R10 -0.05449 -0.17122 0.00000 0.05625 11 R11 -0.00306 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 -0.00118 0.05727 13 R13 0.05404 0.16924 0.00166 0.06153 14 R14 -0.00004 0.02150 0.00366 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07327 16 R16 0.00400 -0.00499 0.01041 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.01252 -0.02278 0.00010 0.08095 19 A3 -0.02020 -0.01580 0.00000 0.08098 20 A4 0.00021 0.02200 0.00373 0.08185 21 A5 0.03843 0.00177 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00005 -0.05120 0.00000 0.12370 24 A8 -0.00946 0.03272 -0.02096 0.15583 25 A9 0.00944 0.01720 0.00000 0.15807 26 A10 -0.11152 -0.11628 0.00578 0.15906 27 A11 0.03410 0.03125 0.00000 0.17467 28 A12 0.02478 0.03238 0.00976 0.32048 29 A13 -0.03946 -0.02212 -0.00939 0.34413 30 A14 -0.00183 0.00890 0.00116 0.34436 31 A15 0.02824 0.01154 0.00000 0.34437 32 A16 -0.11152 -0.11628 0.00000 0.34437 33 A17 -0.00183 0.00890 0.00041 0.34441 34 A18 -0.03946 -0.02212 0.00000 0.34441 35 A19 0.02478 0.03238 0.00000 0.34441 36 A20 0.03410 0.03125 -0.00711 0.34466 37 A21 0.02824 0.01154 0.00000 0.34597 38 A22 -0.00005 -0.05120 0.00000 0.38583 39 A23 0.00944 0.01720 0.01257 0.39311 40 A24 -0.00946 0.03272 0.00000 0.40711 41 A25 0.11241 0.10643 -0.01173 0.41675 42 A26 0.00021 0.02200 -0.06170 0.52426 43 A27 0.03843 0.00177 0.000001000.00000 44 A28 -0.01252 -0.02278 0.000001000.00000 45 A29 -0.02020 -0.01580 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 -0.05852 -0.06277 0.000001000.00000 48 D2 -0.05827 -0.07117 0.000001000.00000 49 D3 0.00526 0.02183 0.000001000.00000 50 D4 0.00551 0.01343 0.000001000.00000 51 D5 -0.16966 -0.12778 0.000001000.00000 52 D6 -0.16941 -0.13618 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01232 0.00214 0.000001000.00000 55 D9 0.00423 0.00182 0.000001000.00000 56 D10 -0.01232 -0.00214 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00809 -0.00032 0.000001000.00000 59 D13 -0.00423 -0.00182 0.000001000.00000 60 D14 0.00809 0.00032 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.06030 -0.05616 0.000001000.00000 63 D17 -0.16923 -0.14799 0.000001000.00000 64 D18 0.00252 -0.00397 0.000001000.00000 65 D19 -0.05906 -0.04893 0.000001000.00000 66 D20 -0.16799 -0.14076 0.000001000.00000 67 D21 0.00376 0.00326 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01291 0.00523 0.000001000.00000 70 D24 0.00204 -0.00076 0.000001000.00000 71 D25 -0.00204 0.00076 0.000001000.00000 72 D26 0.01087 0.00599 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01291 -0.00523 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01087 -0.00599 0.000001000.00000 77 D31 0.06030 0.05616 0.000001000.00000 78 D32 0.05906 0.04893 0.000001000.00000 79 D33 -0.00252 0.00397 0.000001000.00000 80 D34 -0.00376 -0.00326 0.000001000.00000 81 D35 0.16923 0.14799 0.000001000.00000 82 D36 0.16799 0.14076 0.000001000.00000 83 D37 0.05852 0.06277 0.000001000.00000 84 D38 -0.00526 -0.02183 0.000001000.00000 85 D39 0.16966 0.12778 0.000001000.00000 86 D40 0.05827 0.07117 0.000001000.00000 87 D41 -0.00551 -0.01343 0.000001000.00000 88 D42 0.16941 0.13618 0.000001000.00000 RFO step: Lambda0=3.961800181D-06 Lambda=-4.23859425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07395753 RMS(Int)= 0.00370190 Iteration 2 RMS(Cart)= 0.00420850 RMS(Int)= 0.00144613 Iteration 3 RMS(Cart)= 0.00001949 RMS(Int)= 0.00144604 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144604 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R2 4.72646 0.00985 0.00000 -0.11091 -0.11064 4.61583 R3 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R4 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R5 2.59389 -0.00980 0.00000 0.00202 0.00202 2.59591 R6 2.04906 -0.01073 0.00000 -0.01256 -0.01256 2.03650 R7 4.84551 0.01157 0.00000 -0.13834 -0.13861 4.70691 R8 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R10 2.59389 -0.00980 0.00000 0.00202 0.00202 2.59591 R11 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R12 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61975 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R14 2.04906 -0.01073 0.00000 -0.01256 -0.01256 2.03650 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53118 0.01133 0.00000 0.05981 0.06223 1.59341 A2 2.08862 -0.00089 0.00000 -0.00509 -0.00451 2.08411 A3 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A4 1.78133 -0.01415 0.00000 -0.04819 -0.04892 1.73240 A5 1.70384 0.00242 0.00000 -0.02840 -0.03002 1.67383 A6 2.03374 0.00162 0.00000 0.00365 0.00258 2.03631 A7 2.16225 0.00818 0.00000 -0.02954 -0.03058 2.13167 A8 2.05335 -0.00483 0.00000 0.01021 0.00906 2.06241 A9 2.05847 -0.00447 0.00000 0.00845 0.00731 2.06578 A10 1.50780 0.01118 0.00000 0.06597 0.06819 1.57600 A11 2.10328 -0.00090 0.00000 0.01291 0.01348 2.11676 A12 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 A13 1.82902 -0.00208 0.00000 -0.06532 -0.06755 1.76147 A14 1.89383 -0.01814 0.00000 -0.09859 -0.09988 1.79395 A15 1.95178 0.00691 0.00000 0.03807 0.03217 1.98396 A16 1.50780 0.01118 0.00000 0.06597 0.06819 1.57600 A17 1.89383 -0.01814 0.00000 -0.09859 -0.09988 1.79395 A18 1.82902 -0.00208 0.00000 -0.06532 -0.06755 1.76147 A19 2.08274 -0.00155 0.00000 0.00209 0.00311 2.08585 A20 2.10328 -0.00090 0.00000 0.01291 0.01348 2.11676 A21 1.95178 0.00691 0.00000 0.03807 0.03217 1.98396 A22 2.16225 0.00818 0.00000 -0.02954 -0.03058 2.13167 A23 2.05847 -0.00447 0.00000 0.00845 0.00731 2.06578 A24 2.05335 -0.00483 0.00000 0.01021 0.00906 2.06241 A25 1.53118 0.01133 0.00000 0.05981 0.06223 1.59341 A26 1.78133 -0.01415 0.00000 -0.04819 -0.04892 1.73240 A27 1.70384 0.00242 0.00000 -0.02840 -0.03002 1.67383 A28 2.08862 -0.00089 0.00000 -0.00509 -0.00451 2.08411 A29 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A30 2.03374 0.00162 0.00000 0.00365 0.00258 2.03631 D1 -1.67349 0.02032 0.00000 0.12364 0.12305 -1.55044 D2 1.32012 0.01080 0.00000 0.03681 0.03672 1.35684 D3 0.11719 0.01043 0.00000 0.10197 0.10198 0.21917 D4 3.11080 0.00091 0.00000 0.01514 0.01565 3.12646 D5 2.90756 0.01077 0.00000 0.12075 0.11991 3.02747 D6 -0.38201 0.00125 0.00000 0.03392 0.03358 -0.34843 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09220 0.00053 0.00000 0.00445 0.00377 2.09597 D9 -2.10886 -0.00085 0.00000 -0.01395 -0.01362 -2.12248 D10 -2.09220 -0.00053 0.00000 -0.00445 -0.00377 -2.09597 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08213 -0.00138 0.00000 -0.01840 -0.01740 2.06473 D13 2.10886 0.00085 0.00000 0.01395 0.01362 2.12248 D14 -2.08213 0.00138 0.00000 0.01840 0.01740 -2.06473 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.66109 -0.02030 0.00000 -0.12097 -0.12027 1.54082 D17 -2.78846 -0.01618 0.00000 -0.15669 -0.15625 -2.94471 D18 -0.24538 -0.00558 0.00000 -0.04524 -0.04477 -0.29015 D19 -1.33212 -0.01073 0.00000 -0.03403 -0.03392 -1.36603 D20 0.50151 -0.00661 0.00000 -0.06975 -0.06989 0.43162 D21 3.04460 0.00400 0.00000 0.04170 0.04159 3.08618 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09036 -0.00011 0.00000 -0.01356 -0.01131 -2.10167 D24 2.10537 0.00191 0.00000 0.02575 0.02384 2.12921 D25 -2.10537 -0.00191 0.00000 -0.02575 -0.02384 -2.12921 D26 2.08746 -0.00202 0.00000 -0.03931 -0.03516 2.05230 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09036 0.00011 0.00000 0.01356 0.01131 2.10167 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08746 0.00202 0.00000 0.03931 0.03516 -2.05230 D31 -1.66109 0.02030 0.00000 0.12097 0.12027 -1.54082 D32 1.33212 0.01073 0.00000 0.03403 0.03392 1.36603 D33 0.24538 0.00558 0.00000 0.04524 0.04477 0.29015 D34 -3.04460 -0.00400 0.00000 -0.04170 -0.04159 -3.08618 D35 2.78846 0.01618 0.00000 0.15669 0.15625 2.94471 D36 -0.50151 0.00661 0.00000 0.06975 0.06989 -0.43162 D37 1.67349 -0.02032 0.00000 -0.12364 -0.12305 1.55044 D38 -0.11719 -0.01043 0.00000 -0.10197 -0.10198 -0.21917 D39 -2.90756 -0.01077 0.00000 -0.12075 -0.11991 -3.02747 D40 -1.32012 -0.01080 0.00000 -0.03681 -0.03672 -1.35684 D41 -3.11080 -0.00091 0.00000 -0.01514 -0.01565 -3.12646 D42 0.38201 -0.00125 0.00000 -0.03392 -0.03358 0.34843 Item Value Threshold Converged? Maximum Force 0.020325 0.000450 NO RMS Force 0.008779 0.000300 NO Maximum Displacement 0.213950 0.001800 NO RMS Displacement 0.074670 0.001200 NO Predicted change in Energy=-2.510867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.668418 0.158828 1.015658 2 6 0 1.921209 0.651777 -0.036774 3 6 0 1.033489 -0.132045 -0.732921 4 6 0 -0.766963 0.443818 0.889045 5 6 0 0.110426 1.230944 1.594497 6 6 0 0.902805 0.723548 2.606238 7 1 0 2.714860 -0.902867 1.178500 8 1 0 3.432190 0.752250 1.483124 9 1 0 1.877064 1.719890 -0.172976 10 1 0 0.593381 0.205956 -1.654562 11 1 0 1.094539 -1.203794 -0.650538 12 1 0 -1.050376 -0.517756 1.281742 13 1 0 -1.501826 0.876095 0.232938 14 1 0 0.341196 2.211128 1.210634 15 1 0 0.699156 -0.258157 2.994379 16 1 0 1.506851 1.368057 3.217595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381642 0.000000 3 C 2.411457 1.373696 0.000000 4 C 3.449507 2.850729 2.490787 0.000000 5 C 2.833339 2.505078 2.850729 1.373696 0.000000 6 C 2.442589 2.833339 3.449507 2.411457 1.381642 7 H 1.075115 2.126897 2.659832 3.744388 3.392533 8 H 1.074254 2.145518 3.383282 4.252170 3.357926 9 H 2.115658 1.077667 2.110644 3.122040 2.546378 10 H 3.382022 2.139888 1.075808 2.894314 3.440964 11 H 2.666466 2.122082 1.076643 2.924061 3.454940 12 H 3.789195 3.454940 2.924061 1.076643 2.122082 13 H 4.303262 3.440964 2.894314 1.075808 2.139888 14 H 3.109005 2.546378 3.122040 2.110644 1.077667 15 H 2.822624 3.392533 3.744388 2.659832 2.126897 16 H 2.767671 3.357926 4.252170 3.383282 2.145518 6 7 8 9 10 6 C 0.000000 7 H 2.822624 0.000000 8 H 2.767671 1.829419 0.000000 9 H 3.109005 3.067124 2.469294 0.000000 10 H 4.303262 3.708963 4.266421 2.476880 0.000000 11 H 3.789195 2.461986 3.720649 3.064039 1.801838 12 H 2.666466 3.786288 4.663354 3.961461 3.442031 13 H 3.382022 4.673247 5.091446 3.506231 2.898557 14 H 2.115658 3.915645 3.428822 2.124755 3.506231 15 H 1.075115 2.788572 3.282422 3.915645 4.673247 16 H 1.074254 3.282422 2.663558 3.428822 5.091446 11 12 13 14 15 11 H 0.000000 12 H 2.967325 0.000000 13 H 3.442031 1.801838 0.000000 14 H 3.961461 3.064039 2.476880 0.000000 15 H 3.786288 2.461986 3.708963 3.067124 0.000000 16 H 4.663354 3.720649 4.266421 2.469294 1.829419 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 -0.762243 0.957392 1.221295 2 6 0 0.407192 0.222286 1.252539 3 6 0 0.407192 -1.151392 1.245394 4 6 0 0.407192 -1.151392 -1.245394 5 6 0 0.407192 0.222286 -1.252539 6 6 0 -0.762243 0.957392 -1.221295 7 1 0 -1.701255 0.463225 1.394286 8 1 0 -0.752094 2.025902 1.331779 9 1 0 1.335704 0.735190 1.062377 10 1 0 1.303047 -1.711068 1.449279 11 1 0 -0.498244 -1.682969 1.483662 12 1 0 -0.498244 -1.682969 -1.483662 13 1 0 1.303047 -1.711068 -1.449279 14 1 0 1.335704 0.735190 -1.062377 15 1 0 -1.701255 0.463225 -1.394286 16 1 0 -0.752094 2.025902 -1.331779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804640 3.4215872 2.2630319 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9163303449 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008210 Ang= -0.94 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568966173 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 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 -0.015448523 0.011183729 0.003112233 2 6 0.021547593 -0.019493153 -0.010957423 3 6 -0.000674333 0.004861775 -0.000345485 4 6 0.001330104 0.004220669 -0.002151213 5 6 -0.017800683 -0.006907862 0.024490080 6 6 0.007363268 0.003887526 -0.017438121 7 1 0.000224608 0.001415140 0.000877380 8 1 -0.003049525 -0.000089545 0.000581258 9 1 0.007405559 -0.004317347 -0.006155705 10 1 -0.005369413 0.004481512 0.006534363 11 1 -0.003155119 0.001484248 0.005019335 12 1 0.005363371 -0.001240335 -0.002654678 13 1 0.007891105 0.000240221 -0.005411580 14 1 -0.007571407 0.000472939 0.007336527 15 1 0.001288863 0.001074745 -0.000081371 16 1 0.000654531 -0.001274263 -0.002755599 ------------------------------------------------------------------- Cartesian Forces: Max 0.024490080 RMS 0.008202599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013867180 RMS 0.005607178 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 --- -0.23368 0.00607 0.01448 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05558 0.05718 Eigenvalues --- 0.05765 0.05968 0.06456 0.07317 0.07490 Eigenvalues --- 0.07737 0.07784 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09665 0.12963 0.15516 0.15521 Eigenvalues --- 0.15720 0.17633 0.31967 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34597 0.38604 0.39244 0.40635 Eigenvalues --- 0.41695 0.518691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59377 -0.53497 -0.17123 -0.17123 0.16891 R1 D17 D35 D20 D36 1 0.16891 -0.14491 0.14491 -0.14088 0.14088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 0.16891 -0.00183 -0.23368 2 R2 -0.57697 -0.53497 0.00000 0.00607 3 R3 0.00298 -0.00469 -0.02753 0.01448 4 R4 0.00406 -0.00499 0.00000 0.01759 5 R5 -0.05427 -0.17123 0.00000 0.01944 6 R6 -0.00002 0.02160 -0.01442 0.02306 7 R7 0.57700 0.59377 0.00000 0.03568 8 R8 -0.00412 -0.00587 0.00000 0.04485 9 R9 -0.00303 -0.00207 0.01296 0.05558 10 R10 -0.05427 -0.17123 -0.00748 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05765 12 R12 -0.00412 -0.00587 0.00000 0.05968 13 R13 0.05414 0.16891 0.00095 0.06456 14 R14 -0.00002 0.02160 0.00298 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00499 0.00000 0.07737 17 A1 0.11081 0.10457 0.00457 0.07784 18 A2 -0.01083 -0.02110 0.00000 0.07874 19 A3 -0.02092 -0.01627 -0.00086 0.08000 20 A4 0.00204 0.02380 -0.00146 0.08429 21 A5 0.03767 0.00150 0.00097 0.08599 22 A6 -0.01769 -0.00535 0.00000 0.09665 23 A7 -0.00004 -0.04963 0.00000 0.12963 24 A8 -0.00957 0.03101 0.00000 0.15516 25 A9 0.00956 0.01690 0.00751 0.15521 26 A10 -0.11027 -0.11045 0.00832 0.15720 27 A11 0.03025 0.02618 0.00000 0.17633 28 A12 0.01781 0.02539 0.00991 0.31967 29 A13 -0.03792 -0.02276 -0.00295 0.34422 30 A14 -0.00264 0.00866 0.00000 0.34437 31 A15 0.02309 0.00802 0.00000 0.34437 32 A16 -0.11027 -0.11045 -0.00071 0.34438 33 A17 -0.00264 0.00866 0.00000 0.34441 34 A18 -0.03792 -0.02276 0.00000 0.34441 35 A19 0.01781 0.02539 0.00015 0.34444 36 A20 0.03025 0.02618 -0.00314 0.34463 37 A21 0.02309 0.00802 0.00000 0.34597 38 A22 -0.00004 -0.04963 0.00000 0.38604 39 A23 0.00956 0.01690 0.00700 0.39244 40 A24 -0.00957 0.03101 0.00000 0.40635 41 A25 0.11081 0.10457 -0.00603 0.41695 42 A26 0.00204 0.02380 -0.03480 0.51869 43 A27 0.03767 0.00150 0.000001000.00000 44 A28 -0.01083 -0.02110 0.000001000.00000 45 A29 -0.02092 -0.01627 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 -0.06060 -0.06650 0.000001000.00000 48 D2 -0.05962 -0.07231 0.000001000.00000 49 D3 0.00449 0.01873 0.000001000.00000 50 D4 0.00548 0.01292 0.000001000.00000 51 D5 -0.17086 -0.13093 0.000001000.00000 52 D6 -0.16988 -0.13674 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01152 0.00241 0.000001000.00000 55 D9 0.00272 0.00213 0.000001000.00000 56 D10 -0.01152 -0.00241 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00880 -0.00028 0.000001000.00000 59 D13 -0.00272 -0.00213 0.000001000.00000 60 D14 0.00880 0.00028 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.06157 -0.05289 0.000001000.00000 63 D17 -0.17076 -0.14491 0.000001000.00000 64 D18 0.00345 -0.00204 0.000001000.00000 65 D19 -0.06009 -0.04886 0.000001000.00000 66 D20 -0.16929 -0.14088 0.000001000.00000 67 D21 0.00492 0.00199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01129 0.00193 0.000001000.00000 70 D24 0.00079 -0.00152 0.000001000.00000 71 D25 -0.00079 0.00152 0.000001000.00000 72 D26 0.01050 0.00344 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01129 -0.00193 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01050 -0.00344 0.000001000.00000 77 D31 0.06157 0.05289 0.000001000.00000 78 D32 0.06009 0.04886 0.000001000.00000 79 D33 -0.00345 0.00204 0.000001000.00000 80 D34 -0.00492 -0.00199 0.000001000.00000 81 D35 0.17076 0.14491 0.000001000.00000 82 D36 0.16929 0.14088 0.000001000.00000 83 D37 0.06060 0.06650 0.000001000.00000 84 D38 -0.00449 -0.01873 0.000001000.00000 85 D39 0.17086 0.13093 0.000001000.00000 86 D40 0.05962 0.07231 0.000001000.00000 87 D41 -0.00548 -0.01292 0.000001000.00000 88 D42 0.16988 0.13674 0.000001000.00000 RFO step: Lambda0=1.426321296D-05 Lambda=-2.82180165D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06560341 RMS(Int)= 0.00219010 Iteration 2 RMS(Cart)= 0.00300558 RMS(Int)= 0.00069305 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00069304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069304 ClnCor: largest displacement from symmetrization is 9.43D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01084 0.00000 -0.00436 -0.00435 2.60657 R2 4.61583 0.00120 0.00000 -0.15751 -0.15741 4.45841 R3 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R4 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R5 2.59591 -0.00591 0.00000 -0.00375 -0.00376 2.59215 R6 2.03650 -0.00380 0.00000 -0.00100 -0.00100 2.03550 R7 4.70691 0.00085 0.00000 -0.16645 -0.16655 4.54036 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59591 -0.00591 0.00000 -0.00375 -0.00376 2.59215 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61092 -0.01084 0.00000 -0.00436 -0.00435 2.60657 R14 2.03650 -0.00380 0.00000 -0.00100 -0.00100 2.03550 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59341 0.00750 0.00000 0.05633 0.05639 1.64980 A2 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A3 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11493 A4 1.73240 -0.00983 0.00000 -0.05004 -0.05018 1.68222 A5 1.67383 0.00268 0.00000 -0.00115 -0.00133 1.67250 A6 2.03631 0.00051 0.00000 -0.00147 -0.00185 2.03446 A7 2.13167 0.00732 0.00000 -0.00456 -0.00502 2.12665 A8 2.06241 -0.00428 0.00000 -0.00212 -0.00256 2.05984 A9 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57600 0.00753 0.00000 0.05833 0.05840 1.63439 A11 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A12 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A13 1.76147 -0.00072 0.00000 -0.03563 -0.03597 1.72550 A14 1.79395 -0.01237 0.00000 -0.08436 -0.08467 1.70928 A15 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A16 1.57600 0.00753 0.00000 0.05833 0.05840 1.63439 A17 1.79395 -0.01237 0.00000 -0.08436 -0.08467 1.70928 A18 1.76147 -0.00072 0.00000 -0.03563 -0.03597 1.72550 A19 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A20 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A21 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A22 2.13167 0.00732 0.00000 -0.00456 -0.00502 2.12665 A23 2.06578 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06241 -0.00428 0.00000 -0.00212 -0.00256 2.05984 A25 1.59341 0.00750 0.00000 0.05633 0.05639 1.64980 A26 1.73240 -0.00983 0.00000 -0.05004 -0.05018 1.68222 A27 1.67383 0.00268 0.00000 -0.00115 -0.00133 1.67250 A28 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11493 A30 2.03631 0.00051 0.00000 -0.00147 -0.00185 2.03446 D1 -1.55044 0.01387 0.00000 0.10418 0.10420 -1.44624 D2 1.35684 0.00789 0.00000 0.04901 0.04901 1.40585 D3 0.21917 0.00687 0.00000 0.07900 0.07910 0.29827 D4 3.12646 0.00089 0.00000 0.02384 0.02391 -3.13282 D5 3.02747 0.00619 0.00000 0.07095 0.07095 3.09842 D6 -0.34843 0.00021 0.00000 0.01579 0.01576 -0.33267 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09597 0.00046 0.00000 0.00551 0.00469 2.10066 D9 -2.12248 -0.00038 0.00000 -0.00655 -0.00700 -2.12948 D10 -2.09597 -0.00046 0.00000 -0.00551 -0.00469 -2.10066 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06473 -0.00084 0.00000 -0.01206 -0.01168 2.05305 D13 2.12248 0.00038 0.00000 0.00655 0.00700 2.12948 D14 -2.06473 0.00084 0.00000 0.01206 0.01168 -2.05305 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.54082 -0.01377 0.00000 -0.10310 -0.10307 1.43775 D17 -2.94471 -0.01006 0.00000 -0.10874 -0.10883 -3.05354 D18 -0.29015 -0.00378 0.00000 -0.03991 -0.03980 -0.32994 D19 -1.36603 -0.00777 0.00000 -0.04812 -0.04813 -1.41417 D20 0.43162 -0.00406 0.00000 -0.05376 -0.05389 0.37773 D21 3.08618 0.00223 0.00000 0.01507 0.01514 3.10133 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10167 0.00012 0.00000 -0.00637 -0.00480 -2.10647 D24 2.12921 0.00056 0.00000 0.00839 0.00765 2.13685 D25 -2.12921 -0.00056 0.00000 -0.00839 -0.00765 -2.13685 D26 2.05230 -0.00045 0.00000 -0.01475 -0.01245 2.03986 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10167 -0.00012 0.00000 0.00637 0.00480 2.10647 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.05230 0.00045 0.00000 0.01475 0.01245 -2.03986 D31 -1.54082 0.01377 0.00000 0.10310 0.10307 -1.43775 D32 1.36603 0.00777 0.00000 0.04812 0.04813 1.41417 D33 0.29015 0.00378 0.00000 0.03991 0.03980 0.32994 D34 -3.08618 -0.00223 0.00000 -0.01507 -0.01514 -3.10133 D35 2.94471 0.01006 0.00000 0.10874 0.10883 3.05354 D36 -0.43162 0.00406 0.00000 0.05376 0.05389 -0.37773 D37 1.55044 -0.01387 0.00000 -0.10418 -0.10420 1.44624 D38 -0.21917 -0.00687 0.00000 -0.07900 -0.07910 -0.29827 D39 -3.02747 -0.00619 0.00000 -0.07095 -0.07095 -3.09842 D40 -1.35684 -0.00789 0.00000 -0.04901 -0.04901 -1.40585 D41 -3.12646 -0.00089 0.00000 -0.02384 -0.02391 3.13282 D42 0.34843 -0.00021 0.00000 -0.01579 -0.01576 0.33267 Item Value Threshold Converged? Maximum Force 0.013867 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.189830 0.001800 NO RMS Displacement 0.065674 0.001200 NO Predicted change in Energy=-1.476618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.636568 0.171483 1.039769 2 6 0 1.948132 0.642415 -0.058799 3 6 0 1.004780 -0.117623 -0.702238 4 6 0 -0.731966 0.437864 0.862337 5 6 0 0.085351 1.238213 1.619316 6 6 0 0.931167 0.716944 2.576106 7 1 0 2.648334 -0.883305 1.243862 8 1 0 3.399831 0.759822 1.510895 9 1 0 1.958633 1.703102 -0.246038 10 1 0 0.532135 0.225832 -1.602852 11 1 0 0.994086 -1.183716 -0.563520 12 1 0 -0.957224 -0.559602 1.194348 13 1 0 -1.443745 0.857805 0.177151 14 1 0 0.263133 2.245397 1.281380 15 1 0 0.770221 -0.282603 2.935789 16 1 0 1.536983 1.355642 3.189070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379338 0.000000 3 C 2.404351 1.371709 0.000000 4 C 3.383706 2.841348 2.402655 0.000000 5 C 2.825331 2.577013 2.841348 1.371709 0.000000 6 C 2.359290 2.825331 3.383706 2.404351 1.379338 7 H 1.074416 2.124860 2.659858 3.649312 3.348236 8 H 1.072694 2.141297 3.377001 4.194763 3.350580 9 H 2.111576 1.077138 2.105468 3.173113 2.684185 10 H 3.378615 2.136045 1.073526 2.778500 3.406890 11 H 2.665492 2.121250 1.075133 2.764388 3.384717 12 H 3.670656 3.384717 2.764388 1.075133 2.121250 13 H 4.226595 3.406890 2.778500 1.073526 2.136045 14 H 3.161121 2.684185 3.173113 2.105468 1.077138 15 H 2.698950 3.348236 3.649312 2.659858 2.124860 16 H 2.689017 3.350580 4.194763 3.377001 2.141297 6 7 8 9 10 6 C 0.000000 7 H 2.698950 0.000000 8 H 2.689017 1.826450 0.000000 9 H 3.161121 3.063493 2.460415 0.000000 10 H 4.226595 3.716485 4.266643 2.461334 0.000000 11 H 3.670656 2.468484 3.723996 3.060207 1.811197 12 H 2.665492 3.620398 4.563442 3.961914 3.264877 13 H 3.378615 4.573232 5.024809 3.531260 2.733478 14 H 2.111576 3.934383 3.478288 2.345594 3.531260 15 H 1.074416 2.598223 3.167304 3.934383 4.573232 16 H 1.072694 3.167304 2.577106 3.478288 5.024809 11 12 13 14 15 11 H 0.000000 12 H 2.699486 0.000000 13 H 3.264877 1.811197 0.000000 14 H 3.961914 3.060207 2.461334 0.000000 15 H 3.620398 2.468484 3.716485 3.063493 0.000000 16 H 4.563442 3.723996 4.266643 2.460415 1.826450 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 -0.756338 0.957131 1.179645 2 6 0 0.404986 0.220893 1.288506 3 6 0 0.404986 -1.148043 1.201327 4 6 0 0.404986 -1.148043 -1.201327 5 6 0 0.404986 0.220893 -1.288506 6 6 0 -0.756338 0.957131 -1.179645 7 1 0 -1.705437 0.467939 1.299112 8 1 0 -0.749576 2.024261 1.288553 9 1 0 1.343657 0.736387 1.172797 10 1 0 1.300245 -1.716910 1.366739 11 1 0 -0.510695 -1.691562 1.349743 12 1 0 -0.510695 -1.691562 -1.349743 13 1 0 1.300245 -1.716910 -1.366739 14 1 0 1.343657 0.736387 -1.172797 15 1 0 -1.705437 0.467939 -1.299112 16 1 0 -0.749576 2.024261 -1.288553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940389 3.5230496 2.3110164 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2572969877 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001128 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583857968 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013402064 0.009593966 0.006822582 2 6 0.013449610 -0.014836741 -0.007643863 3 6 -0.004293950 0.005037730 0.002065811 4 6 0.003821857 0.002441942 -0.005245439 5 6 -0.012760413 -0.006453636 0.015967842 6 6 0.010232767 0.002034519 -0.014469221 7 1 0.000910749 0.000700699 0.000385671 8 1 -0.000522596 -0.000209120 -0.000398895 9 1 0.005758054 -0.003077311 -0.004677742 10 1 -0.002576220 0.002677256 0.003137755 11 1 -0.001637803 0.000853710 0.002393482 12 1 0.002612315 -0.000505662 -0.001435303 13 1 0.003964721 0.000585178 -0.002754753 14 1 -0.005691412 0.000584727 0.005636686 15 1 0.000556284 0.000814072 0.000704995 16 1 -0.000421899 -0.000241327 -0.000489609 ------------------------------------------------------------------- Cartesian Forces: Max 0.015967842 RMS 0.006208135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010140611 RMS 0.003810039 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 --- -0.23325 0.00599 0.01386 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07892 0.07897 0.07943 0.08678 Eigenvalues --- 0.08849 0.09239 0.13627 0.15305 0.15342 Eigenvalues --- 0.15682 0.17994 0.31804 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34597 0.38560 0.39142 0.40600 Eigenvalues --- 0.41689 0.515601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59506 -0.53982 -0.17091 -0.17091 0.16863 R1 D17 D35 D20 D36 1 0.16863 -0.14383 0.14383 -0.14063 0.14063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 0.16863 -0.00019 -0.23325 2 R2 -0.57739 -0.53982 0.00000 0.00599 3 R3 0.00312 -0.00471 -0.02280 0.01386 4 R4 0.00422 -0.00501 0.00000 0.01690 5 R5 -0.05387 -0.17091 0.00000 0.01963 6 R6 0.00009 0.02164 -0.00958 0.02306 7 R7 0.57832 0.59506 0.00000 0.03711 8 R8 -0.00397 -0.00589 0.00000 0.04732 9 R9 -0.00289 -0.00209 0.00371 0.05513 10 R10 -0.05387 -0.17091 0.00000 0.05782 11 R11 -0.00289 -0.00209 -0.00929 0.05889 12 R12 -0.00397 -0.00589 0.00000 0.06096 13 R13 0.05438 0.16863 0.00086 0.06579 14 R14 0.00009 0.02164 0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00422 -0.00501 0.00000 0.07736 17 A1 0.10925 0.10494 0.00081 0.07892 18 A2 -0.00975 -0.02009 0.00000 0.07897 19 A3 -0.02421 -0.01859 -0.00058 0.07943 20 A4 0.00277 0.02273 -0.00063 0.08678 21 A5 0.03910 0.00236 0.00041 0.08849 22 A6 -0.01695 -0.00514 0.00000 0.09239 23 A7 0.00020 -0.04823 0.00000 0.13627 24 A8 -0.00925 0.02997 0.00000 0.15305 25 A9 0.00926 0.01610 0.00286 0.15342 26 A10 -0.11066 -0.10460 -0.00689 0.15682 27 A11 0.02912 0.02393 0.00000 0.17994 28 A12 0.01263 0.02079 0.00758 0.31804 29 A13 -0.03812 -0.02621 -0.00095 0.34424 30 A14 -0.00102 0.00751 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11066 -0.10460 -0.00027 0.34438 33 A17 -0.00102 0.00751 0.00000 0.34441 34 A18 -0.03812 -0.02621 0.00000 0.34441 35 A19 0.01263 0.02079 -0.00014 0.34444 36 A20 0.02912 0.02393 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34597 38 A22 0.00020 -0.04823 0.00000 0.38560 39 A23 0.00926 0.01610 0.00654 0.39142 40 A24 -0.00925 0.02997 0.00000 0.40600 41 A25 0.10925 0.10494 -0.00216 0.41689 42 A26 0.00277 0.02273 -0.01988 0.51560 43 A27 0.03910 0.00236 0.000001000.00000 44 A28 -0.00975 -0.02009 0.000001000.00000 45 A29 -0.02421 -0.01859 0.000001000.00000 46 A30 -0.01695 -0.00514 0.000001000.00000 47 D1 -0.06193 -0.06510 0.000001000.00000 48 D2 -0.05961 -0.07048 0.000001000.00000 49 D3 0.00373 0.01938 0.000001000.00000 50 D4 0.00605 0.01400 0.000001000.00000 51 D5 -0.17227 -0.13029 0.000001000.00000 52 D6 -0.16995 -0.13568 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00974 0.00159 0.000001000.00000 55 D9 -0.00006 0.00072 0.000001000.00000 56 D10 -0.00974 -0.00159 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00980 -0.00087 0.000001000.00000 59 D13 0.00006 -0.00072 0.000001000.00000 60 D14 0.00980 0.00087 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05934 -0.05095 0.000001000.00000 63 D17 -0.16918 -0.14383 0.000001000.00000 64 D18 0.00541 -0.00121 0.000001000.00000 65 D19 -0.05872 -0.04775 0.000001000.00000 66 D20 -0.16856 -0.14063 0.000001000.00000 67 D21 0.00603 0.00199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00937 -0.00152 0.000001000.00000 70 D24 -0.00167 -0.00356 0.000001000.00000 71 D25 0.00167 0.00356 0.000001000.00000 72 D26 0.01104 0.00204 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00937 0.00152 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01104 -0.00204 0.000001000.00000 77 D31 0.05934 0.05095 0.000001000.00000 78 D32 0.05872 0.04775 0.000001000.00000 79 D33 -0.00541 0.00121 0.000001000.00000 80 D34 -0.00603 -0.00199 0.000001000.00000 81 D35 0.16918 0.14383 0.000001000.00000 82 D36 0.16856 0.14063 0.000001000.00000 83 D37 0.06193 0.06510 0.000001000.00000 84 D38 -0.00373 -0.01938 0.000001000.00000 85 D39 0.17227 0.13029 0.000001000.00000 86 D40 0.05961 0.07048 0.000001000.00000 87 D41 -0.00605 -0.01400 0.000001000.00000 88 D42 0.16995 0.13568 0.000001000.00000 RFO step: Lambda0=1.503435028D-07 Lambda=-2.01205586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06182216 RMS(Int)= 0.00195099 Iteration 2 RMS(Cart)= 0.00281124 RMS(Int)= 0.00046503 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046502 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00467 0.00000 0.00124 0.00124 2.60781 R2 4.45841 -0.00201 0.00000 -0.16961 -0.16958 4.28883 R3 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R4 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R5 2.59215 -0.00254 0.00000 0.00120 0.00120 2.59335 R6 2.03550 -0.00216 0.00000 0.00044 0.00044 2.03593 R7 4.54036 -0.00120 0.00000 -0.17755 -0.17757 4.36279 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59215 -0.00254 0.00000 0.00120 0.00120 2.59335 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60657 -0.00467 0.00000 0.00124 0.00124 2.60781 R14 2.03550 -0.00216 0.00000 0.00044 0.00044 2.03593 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64980 0.00525 0.00000 0.05467 0.05423 1.70403 A2 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A3 2.11493 -0.00089 0.00000 -0.00374 -0.00487 2.11006 A4 1.68222 -0.00684 0.00000 -0.04611 -0.04601 1.63621 A5 1.67250 0.00306 0.00000 0.01764 0.01772 1.69022 A6 2.03446 0.00007 0.00000 -0.00523 -0.00520 2.02926 A7 2.12665 0.00478 0.00000 -0.00279 -0.00317 2.12348 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00472 2.05513 A9 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A10 1.63439 0.00504 0.00000 0.05646 0.05601 1.69040 A11 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A12 2.08948 0.00000 0.00000 0.00132 0.00246 2.09195 A13 1.72550 0.00079 0.00000 -0.01089 -0.01087 1.71463 A14 1.70928 -0.00846 0.00000 -0.07364 -0.07358 1.63571 A15 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A16 1.63439 0.00504 0.00000 0.05646 0.05601 1.69040 A17 1.70928 -0.00846 0.00000 -0.07364 -0.07358 1.63571 A18 1.72550 0.00079 0.00000 -0.01089 -0.01087 1.71463 A19 2.08948 0.00000 0.00000 0.00132 0.00246 2.09195 A20 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A21 2.00546 0.00172 0.00000 0.01135 0.01016 2.01562 A22 2.12665 0.00478 0.00000 -0.00279 -0.00317 2.12348 A23 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00472 2.05513 A25 1.64980 0.00525 0.00000 0.05467 0.05423 1.70403 A26 1.68222 -0.00684 0.00000 -0.04611 -0.04601 1.63621 A27 1.67250 0.00306 0.00000 0.01764 0.01772 1.69022 A28 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A29 2.11493 -0.00089 0.00000 -0.00374 -0.00487 2.11006 A30 2.03446 0.00007 0.00000 -0.00523 -0.00520 2.02926 D1 -1.44624 0.01008 0.00000 0.10138 0.10148 -1.34476 D2 1.40585 0.00620 0.00000 0.05993 0.05996 1.46581 D3 0.29827 0.00526 0.00000 0.07983 0.07988 0.37815 D4 -3.13282 0.00137 0.00000 0.03838 0.03836 -3.09446 D5 3.09842 0.00333 0.00000 0.04692 0.04710 -3.13766 D6 -0.33267 -0.00056 0.00000 0.00547 0.00558 -0.32709 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10066 0.00010 0.00000 0.00193 0.00112 2.10177 D9 -2.12948 -0.00047 0.00000 -0.00825 -0.00925 -2.13873 D10 -2.10066 -0.00010 0.00000 -0.00193 -0.00112 -2.10177 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05305 -0.00057 0.00000 -0.01018 -0.01037 2.04268 D13 2.12948 0.00047 0.00000 0.00825 0.00925 2.13873 D14 -2.05305 0.00057 0.00000 0.01018 0.01037 -2.04268 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.43775 -0.01014 0.00000 -0.10031 -0.10039 1.33735 D17 -3.05354 -0.00616 0.00000 -0.07790 -0.07805 -3.13159 D18 -0.32994 -0.00329 0.00000 -0.04832 -0.04833 -0.37828 D19 -1.41417 -0.00619 0.00000 -0.05860 -0.05858 -1.47275 D20 0.37773 -0.00220 0.00000 -0.03619 -0.03624 0.34149 D21 3.10133 0.00067 0.00000 -0.00661 -0.00652 3.09481 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10647 0.00032 0.00000 -0.00108 0.00011 -2.10637 D24 2.13685 0.00042 0.00000 0.00776 0.00786 2.14472 D25 -2.13685 -0.00042 0.00000 -0.00776 -0.00786 -2.14472 D26 2.03986 -0.00011 0.00000 -0.00884 -0.00775 2.03210 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10647 -0.00032 0.00000 0.00108 -0.00011 2.10637 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03986 0.00011 0.00000 0.00884 0.00775 -2.03210 D31 -1.43775 0.01014 0.00000 0.10031 0.10039 -1.33735 D32 1.41417 0.00619 0.00000 0.05860 0.05858 1.47275 D33 0.32994 0.00329 0.00000 0.04832 0.04833 0.37828 D34 -3.10133 -0.00067 0.00000 0.00661 0.00652 -3.09481 D35 3.05354 0.00616 0.00000 0.07790 0.07805 3.13159 D36 -0.37773 0.00220 0.00000 0.03619 0.03624 -0.34149 D37 1.44624 -0.01008 0.00000 -0.10138 -0.10148 1.34476 D38 -0.29827 -0.00526 0.00000 -0.07983 -0.07988 -0.37815 D39 -3.09842 -0.00333 0.00000 -0.04692 -0.04710 3.13766 D40 -1.40585 -0.00620 0.00000 -0.05993 -0.05996 -1.46581 D41 3.13282 -0.00137 0.00000 -0.03838 -0.03836 3.09446 D42 0.33267 0.00056 0.00000 -0.00547 -0.00558 0.32709 Item Value Threshold Converged? Maximum Force 0.010141 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.183580 0.001800 NO RMS Displacement 0.061744 0.001200 NO Predicted change in Energy=-1.026208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604094 0.185963 1.067483 2 6 0 1.968844 0.626584 -0.075627 3 6 0 0.971398 -0.103069 -0.672311 4 6 0 -0.697425 0.430693 0.831074 5 6 0 0.063286 1.236065 1.641025 6 6 0 0.963559 0.710677 2.545385 7 1 0 2.587030 -0.859804 1.312014 8 1 0 3.379678 0.767914 1.525599 9 1 0 2.041022 1.673939 -0.317622 10 1 0 0.490012 0.243934 -1.565998 11 1 0 0.896939 -1.158766 -0.487166 12 1 0 -0.872632 -0.592780 1.106979 13 1 0 -1.401104 0.848796 0.137644 14 1 0 0.182286 2.268444 1.356849 15 1 0 0.844994 -0.302625 2.881354 16 1 0 1.554438 1.351706 3.169896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.403356 1.372343 0.000000 4 C 3.319007 2.823025 2.308687 0.000000 5 C 2.808446 2.636193 2.823025 1.372343 0.000000 6 C 2.269553 2.808446 3.319007 2.403356 1.379996 7 H 1.074111 2.125335 2.668419 3.561507 3.296998 8 H 1.072413 2.138773 3.374794 4.149561 3.351261 9 H 2.109417 1.077369 2.104200 3.219357 2.817708 10 H 3.377562 2.134144 1.072763 2.681574 3.383994 11 H 2.672004 2.122691 1.074392 2.608857 3.310497 12 H 3.563091 3.310497 2.608857 1.074392 2.122691 13 H 4.164800 3.383994 2.681574 1.072763 2.134144 14 H 3.207119 2.817708 3.219357 2.104200 1.077369 15 H 2.573572 3.296998 3.561507 2.668419 2.125335 16 H 2.623142 3.351261 4.149561 3.374794 2.138773 6 7 8 9 10 6 C 0.000000 7 H 2.573572 0.000000 8 H 2.623142 1.823013 0.000000 9 H 3.207119 3.061648 2.451601 0.000000 10 H 4.164800 3.728092 4.264118 2.451323 0.000000 11 H 3.563091 2.486530 3.731932 3.059720 1.815774 12 H 2.672004 3.476004 4.484292 3.956878 3.114755 13 H 3.377562 4.494850 4.978840 3.568804 2.616213 14 H 2.109417 3.945977 3.536012 2.571418 3.568804 15 H 1.074111 2.409972 3.067368 3.945977 4.494850 16 H 1.072413 3.067368 2.525080 3.536012 4.978840 11 12 13 14 15 11 H 0.000000 12 H 2.448065 0.000000 13 H 3.114755 1.815774 0.000000 14 H 3.956878 3.059720 2.451323 0.000000 15 H 3.476004 2.486530 3.728092 3.061648 0.000000 16 H 4.484292 3.731932 4.264118 2.451601 1.823013 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 -0.195610 1.202742 1.134777 2 6 0 0.452236 -0.001865 1.318097 3 6 0 -0.195610 -1.200534 1.154344 4 6 0 -0.195610 -1.200534 -1.154344 5 6 0 0.452236 -0.001865 -1.318097 6 6 0 -0.195610 1.202742 -1.134777 7 1 0 -1.266668 1.242973 1.204986 8 1 0 0.323656 2.132317 1.262540 9 1 0 1.529118 -0.002320 1.285709 10 1 0 0.314674 -2.131548 1.308107 11 1 0 -1.266878 -1.243484 1.224032 12 1 0 -1.266878 -1.243484 -1.224032 13 1 0 0.314674 -2.131548 -1.308107 14 1 0 1.529118 -0.002320 -1.285709 15 1 0 -1.266668 1.242973 -1.204986 16 1 0 0.323656 2.132317 -1.262540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045071 3.6396268 2.3573340 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6179433022 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968421 0.000000 0.000000 0.249320 Ang= 28.87 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593925171 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 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 -0.011427125 0.007966228 0.007883821 2 6 0.008028906 -0.011306200 -0.006133251 3 6 -0.003967122 0.005365002 0.003179180 4 6 0.004964674 0.002508225 -0.004867167 5 6 -0.009914275 -0.005567190 0.010031141 6 6 0.010598886 0.000921352 -0.011958652 7 1 0.001744655 0.000157345 -0.000582775 8 1 0.000753767 -0.000524602 -0.000962358 9 1 0.004290036 -0.002827105 -0.003587148 10 1 -0.000669209 0.001211517 0.000991660 11 1 0.000122535 0.000317177 0.000223045 12 1 0.000310475 0.000257065 0.000053736 13 1 0.001368618 0.000559731 -0.000844149 14 1 -0.004515008 -0.000010868 0.004345013 15 1 -0.000574567 0.000899133 0.001506532 16 1 -0.001115245 0.000073190 0.000721370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011958652 RMS 0.004950758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121478 RMS 0.002557611 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 --- -0.23282 0.00594 0.01527 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06215 0.06547 0.06887 0.07115 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08862 Eigenvalues --- 0.08961 0.09104 0.14358 0.15133 0.15166 Eigenvalues --- 0.15780 0.18397 0.31642 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34597 0.38503 0.39045 0.40582 Eigenvalues --- 0.41658 0.514041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.58916 -0.55171 -0.17027 -0.17027 0.16833 R1 D17 D35 D36 D20 1 0.16833 -0.14523 0.14523 0.14125 -0.14125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 0.16833 0.00237 -0.23282 2 R2 -0.57737 -0.55171 0.00000 0.00594 3 R3 0.00322 -0.00472 -0.01612 0.01527 4 R4 0.00432 -0.00503 0.00000 0.01604 5 R5 -0.05348 -0.17027 0.00000 0.01977 6 R6 0.00016 0.02177 -0.00608 0.02300 7 R7 0.58101 0.58916 0.00000 0.03835 8 R8 -0.00387 -0.00595 0.00000 0.04981 9 R9 -0.00280 -0.00214 0.00118 0.05382 10 R10 -0.05348 -0.17027 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00595 -0.00519 0.06215 13 R13 0.05438 0.16833 -0.00042 0.06547 14 R14 0.00016 0.02177 0.00139 0.06887 15 R15 0.00322 -0.00472 0.00000 0.07115 16 R16 0.00432 -0.00503 0.00000 0.07923 17 A1 0.10798 0.10717 -0.00024 0.07997 18 A2 -0.00961 -0.01989 0.00000 0.08015 19 A3 -0.02940 -0.02258 -0.00015 0.08059 20 A4 0.00324 0.02007 0.00000 0.08862 21 A5 0.04057 0.00406 0.00033 0.08961 22 A6 -0.01701 -0.00601 -0.00013 0.09104 23 A7 0.00036 -0.04671 0.00000 0.14358 24 A8 -0.00861 0.02899 0.00000 0.15133 25 A9 0.00877 0.01483 0.00118 0.15166 26 A10 -0.11127 -0.09739 -0.00550 0.15780 27 A11 0.03072 0.02381 0.00000 0.18397 28 A12 0.00903 0.01811 0.00497 0.31642 29 A13 -0.03871 -0.03025 -0.00031 0.34425 30 A14 0.00082 0.00408 0.00000 0.34437 31 A15 0.01720 0.00543 0.00000 0.34437 32 A16 -0.11127 -0.09739 -0.00012 0.34438 33 A17 0.00082 0.00408 0.00000 0.34441 34 A18 -0.03871 -0.03025 0.00000 0.34441 35 A19 0.00903 0.01811 -0.00021 0.34444 36 A20 0.03072 0.02381 -0.00036 0.34466 37 A21 0.01720 0.00543 0.00000 0.34597 38 A22 0.00036 -0.04671 0.00000 0.38503 39 A23 0.00877 0.01483 0.00484 0.39045 40 A24 -0.00861 0.02899 0.00000 0.40582 41 A25 0.10798 0.10717 0.00024 0.41658 42 A26 0.00324 0.02007 -0.01276 0.51404 43 A27 0.04057 0.00406 0.000001000.00000 44 A28 -0.00961 -0.01989 0.000001000.00000 45 A29 -0.02940 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00601 0.000001000.00000 47 D1 -0.06261 -0.05954 0.000001000.00000 48 D2 -0.05927 -0.06606 0.000001000.00000 49 D3 0.00302 0.02302 0.000001000.00000 50 D4 0.00636 0.01649 0.000001000.00000 51 D5 -0.17266 -0.12723 0.000001000.00000 52 D6 -0.16932 -0.13375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00752 0.00016 0.000001000.00000 55 D9 -0.00375 -0.00202 0.000001000.00000 56 D10 -0.00752 -0.00016 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01127 -0.00218 0.000001000.00000 59 D13 0.00375 0.00202 0.000001000.00000 60 D14 0.01127 0.00218 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05655 -0.05205 0.000001000.00000 63 D17 -0.16702 -0.14523 0.000001000.00000 64 D18 0.00714 -0.00234 0.000001000.00000 65 D19 -0.05674 -0.04806 0.000001000.00000 66 D20 -0.16721 -0.14125 0.000001000.00000 67 D21 0.00695 0.00165 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00701 -0.00486 0.000001000.00000 70 D24 -0.00511 -0.00682 0.000001000.00000 71 D25 0.00511 0.00682 0.000001000.00000 72 D26 0.01212 0.00196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00701 0.00486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01212 -0.00196 0.000001000.00000 77 D31 0.05655 0.05205 0.000001000.00000 78 D32 0.05674 0.04806 0.000001000.00000 79 D33 -0.00714 0.00234 0.000001000.00000 80 D34 -0.00695 -0.00165 0.000001000.00000 81 D35 0.16702 0.14523 0.000001000.00000 82 D36 0.16721 0.14125 0.000001000.00000 83 D37 0.06261 0.05954 0.000001000.00000 84 D38 -0.00302 -0.02302 0.000001000.00000 85 D39 0.17266 0.12723 0.000001000.00000 86 D40 0.05927 0.06606 0.000001000.00000 87 D41 -0.00636 -0.01649 0.000001000.00000 88 D42 0.16932 0.13375 0.000001000.00000 RFO step: Lambda0=2.403179784D-05 Lambda=-1.17299921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05810063 RMS(Int)= 0.00208161 Iteration 2 RMS(Cart)= 0.00297907 RMS(Int)= 0.00051818 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051816 ClnCor: largest displacement from symmetrization is 1.68D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 4.28883 -0.00214 0.00000 -0.16758 -0.16757 4.12127 R3 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R4 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R5 2.59335 -0.00223 0.00000 0.00365 0.00365 2.59701 R6 2.03593 -0.00166 0.00000 0.00011 0.00011 2.03604 R7 4.36279 0.00059 0.00000 -0.18980 -0.18981 4.17298 R8 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59335 -0.00223 0.00000 0.00365 0.00365 2.59701 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R13 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03593 -0.00166 0.00000 0.00011 0.00011 2.03604 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70403 0.00362 0.00000 0.05576 0.05518 1.75921 A2 2.08533 -0.00001 0.00000 -0.00436 -0.00420 2.08114 A3 2.11006 -0.00088 0.00000 -0.00673 -0.00867 2.10139 A4 1.63621 -0.00392 0.00000 -0.03256 -0.03225 1.60396 A5 1.69022 0.00283 0.00000 0.03145 0.03150 1.72172 A6 2.02926 -0.00010 0.00000 -0.00961 -0.00965 2.01961 A7 2.12348 0.00254 0.00000 -0.00876 -0.00916 2.11431 A8 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69040 0.00313 0.00000 0.06022 0.05961 1.75002 A11 2.11341 -0.00065 0.00000 -0.00490 -0.00588 2.10754 A12 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A13 1.71463 0.00167 0.00000 0.01103 0.01104 1.72566 A14 1.63571 -0.00482 0.00000 -0.05622 -0.05589 1.57982 A15 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A16 1.69040 0.00313 0.00000 0.06022 0.05961 1.75002 A17 1.63571 -0.00482 0.00000 -0.05622 -0.05589 1.57982 A18 1.71463 0.00167 0.00000 0.01103 0.01104 1.72566 A19 2.09195 -0.00013 0.00000 -0.00433 -0.00337 2.08858 A20 2.11341 -0.00065 0.00000 -0.00490 -0.00588 2.10754 A21 2.01562 0.00071 0.00000 0.00227 0.00213 2.01775 A22 2.12348 0.00254 0.00000 -0.00876 -0.00916 2.11431 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70403 0.00362 0.00000 0.05576 0.05518 1.75921 A26 1.63621 -0.00392 0.00000 -0.03256 -0.03225 1.60396 A27 1.69022 0.00283 0.00000 0.03145 0.03150 1.72172 A28 2.08533 -0.00001 0.00000 -0.00436 -0.00420 2.08114 A29 2.11006 -0.00088 0.00000 -0.00673 -0.00867 2.10139 A30 2.02926 -0.00010 0.00000 -0.00961 -0.00965 2.01961 D1 -1.34476 0.00689 0.00000 0.10728 0.10734 -1.23742 D2 1.46581 0.00441 0.00000 0.06932 0.06931 1.53512 D3 0.37815 0.00444 0.00000 0.10126 0.10117 0.47932 D4 -3.09446 0.00196 0.00000 0.06329 0.06314 -3.03132 D5 -3.13766 0.00140 0.00000 0.03559 0.03592 -3.10174 D6 -0.32709 -0.00108 0.00000 -0.00238 -0.00211 -0.32920 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10177 -0.00021 0.00000 -0.00214 -0.00290 2.09888 D9 -2.13873 -0.00059 0.00000 -0.01315 -0.01453 -2.15326 D10 -2.10177 0.00021 0.00000 0.00214 0.00290 -2.09888 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.04268 -0.00038 0.00000 -0.01101 -0.01163 2.03105 D13 2.13873 0.00059 0.00000 0.01315 0.01453 2.15326 D14 -2.04268 0.00038 0.00000 0.01101 0.01163 -2.03105 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.33735 -0.00712 0.00000 -0.10475 -0.10483 1.23252 D17 -3.13159 -0.00326 0.00000 -0.05365 -0.05384 3.09776 D18 -0.37828 -0.00332 0.00000 -0.07401 -0.07399 -0.45227 D19 -1.47275 -0.00461 0.00000 -0.06644 -0.06642 -1.53917 D20 0.34149 -0.00075 0.00000 -0.01534 -0.01543 0.32607 D21 3.09481 -0.00082 0.00000 -0.03570 -0.03558 3.05923 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10637 0.00053 0.00000 0.00559 0.00658 -2.09979 D24 2.14472 0.00050 0.00000 0.01259 0.01353 2.15824 D25 -2.14472 -0.00050 0.00000 -0.01259 -0.01353 -2.15824 D26 2.03210 0.00003 0.00000 -0.00700 -0.00695 2.02515 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10637 -0.00053 0.00000 -0.00559 -0.00658 2.09979 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03210 -0.00003 0.00000 0.00700 0.00695 -2.02515 D31 -1.33735 0.00712 0.00000 0.10475 0.10483 -1.23252 D32 1.47275 0.00461 0.00000 0.06644 0.06642 1.53917 D33 0.37828 0.00332 0.00000 0.07401 0.07399 0.45227 D34 -3.09481 0.00082 0.00000 0.03570 0.03558 -3.05923 D35 3.13159 0.00326 0.00000 0.05365 0.05384 -3.09776 D36 -0.34149 0.00075 0.00000 0.01534 0.01543 -0.32607 D37 1.34476 -0.00689 0.00000 -0.10728 -0.10734 1.23742 D38 -0.37815 -0.00444 0.00000 -0.10126 -0.10117 -0.47932 D39 3.13766 -0.00140 0.00000 -0.03559 -0.03592 3.10174 D40 -1.46581 -0.00441 0.00000 -0.06932 -0.06931 -1.53512 D41 3.09446 -0.00196 0.00000 -0.06329 -0.06314 3.03132 D42 0.32709 0.00108 0.00000 0.00238 0.00211 0.32920 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.169511 0.001800 NO RMS Displacement 0.057923 0.001200 NO Predicted change in Energy=-6.590536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570997 0.202092 1.093104 2 6 0 1.989954 0.606493 -0.092683 3 6 0 0.936440 -0.085582 -0.640201 4 6 0 -0.659779 0.424958 0.797777 5 6 0 0.039563 1.230313 1.664357 6 6 0 0.994559 0.706306 2.513262 7 1 0 2.535586 -0.835611 1.367540 8 1 0 3.368766 0.771794 1.528712 9 1 0 2.129921 1.631533 -0.393600 10 1 0 0.463918 0.256659 -1.540315 11 1 0 0.814402 -1.129412 -0.419942 12 1 0 -0.795820 -0.614393 1.030651 13 1 0 -1.371498 0.843706 0.113149 14 1 0 0.092585 2.283162 1.441765 15 1 0 0.907669 -0.314933 2.834074 16 1 0 1.559156 1.350586 3.158927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 2.399767 1.374276 0.000000 4 C 3.251891 2.801242 2.208245 0.000000 5 C 2.791366 2.698215 2.801242 1.374276 0.000000 6 C 2.180880 2.791366 3.251891 2.399767 1.381029 7 H 1.073964 2.123589 2.674105 3.481957 3.253655 8 H 1.072730 2.134800 3.369791 4.108982 3.363366 9 H 2.109061 1.077428 2.105634 3.264602 2.960703 10 H 3.373078 2.132324 1.072665 2.599556 3.376092 11 H 2.673544 2.121883 1.073773 2.464166 3.242372 12 H 3.464968 3.242372 2.464166 1.073773 2.121883 13 H 4.112815 3.376092 2.599556 1.072665 2.132324 14 H 3.254987 2.960703 3.264602 2.105634 1.077428 15 H 2.462712 3.253655 3.481957 2.674105 2.123589 16 H 2.571086 3.363366 4.108982 3.369791 2.134800 6 7 8 9 10 6 C 0.000000 7 H 2.462712 0.000000 8 H 2.571086 1.817668 0.000000 9 H 3.254987 3.058265 2.443189 0.000000 10 H 4.112815 3.733696 4.257045 2.445567 0.000000 11 H 3.464968 2.498777 3.733177 3.058448 1.816389 12 H 2.673544 3.355696 4.417392 3.953813 2.992581 13 H 3.373078 4.433837 4.947635 3.624556 2.539157 14 H 2.109061 3.962387 3.609038 2.818497 3.624556 15 H 1.073964 2.252097 2.990308 3.962387 4.433837 16 H 1.072730 2.990308 2.503455 3.609038 4.947635 11 12 13 14 15 11 H 0.000000 12 H 2.227617 0.000000 13 H 2.992581 1.816389 0.000000 14 H 3.953813 3.058448 2.445567 0.000000 15 H 3.355696 2.498777 3.733696 3.058265 0.000000 16 H 4.417392 3.733177 4.257045 2.443189 1.817668 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 -0.189225 1.200641 1.090440 2 6 0 0.439103 -0.001664 1.349107 3 6 0 -0.189225 -1.199087 1.104123 4 6 0 -0.189225 -1.199087 -1.104123 5 6 0 0.439103 -0.001664 -1.349107 6 6 0 -0.189225 1.200641 -1.090440 7 1 0 -1.261437 1.250549 1.126049 8 1 0 0.325510 2.127886 1.251727 9 1 0 1.514850 -0.000454 1.409249 10 1 0 0.318988 -2.129116 1.269579 11 1 0 -1.261831 -1.248198 1.113809 12 1 0 -1.261831 -1.248198 -1.113809 13 1 0 0.318988 -2.129116 -1.269579 14 1 0 1.514850 -0.000454 -1.409249 15 1 0 -1.261437 1.250549 -1.126049 16 1 0 0.325510 2.127886 -1.251727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341110 3.7506391 2.3996530 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0298949977 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600095292 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 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 -0.006620426 0.005514684 0.006920063 2 6 0.003119920 -0.007071132 -0.004022404 3 6 -0.001893308 0.004299807 0.001234900 4 6 0.002684933 0.002835487 -0.002889479 5 6 -0.006290620 -0.004061231 0.004455227 6 6 0.008655842 0.000628669 -0.006841800 7 1 0.002353333 -0.000260349 -0.001358463 8 1 0.001160661 -0.000666509 -0.000823762 9 1 0.002693022 -0.002499221 -0.002450102 10 1 0.000313821 0.000083056 -0.000345744 11 1 0.001938389 -0.000380789 -0.001916013 12 1 -0.002018279 0.000884726 0.001648413 13 1 -0.000311852 0.000283173 0.000217903 14 1 -0.003263107 -0.000594192 0.002915569 15 1 -0.001471815 0.000963100 0.002087481 16 1 -0.001050514 0.000040721 0.001168210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008655842 RMS 0.003284196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497786 RMS 0.001553918 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 --- -0.23200 0.00590 0.01501 0.01632 0.01994 Eigenvalues --- 0.02364 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06746 0.06826 Eigenvalues --- 0.07976 0.08118 0.08173 0.08204 0.08645 Eigenvalues --- 0.09326 0.09487 0.14953 0.14970 0.15188 Eigenvalues --- 0.15913 0.18810 0.31458 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34467 0.34597 0.38469 0.38975 0.40585 Eigenvalues --- 0.41613 0.511821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.57857 -0.56755 -0.16941 -0.16941 0.16767 R1 D17 D35 D36 D20 1 0.16767 -0.14656 0.14656 0.14114 -0.14114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.16767 0.00420 -0.23200 2 R2 -0.57811 -0.56755 0.00000 0.00590 3 R3 0.00319 -0.00472 0.00000 0.01501 4 R4 0.00429 -0.00504 -0.00794 0.01632 5 R5 -0.05327 -0.16941 0.00000 0.01994 6 R6 0.00014 0.02198 -0.00343 0.02364 7 R7 0.58312 0.57857 0.00000 0.03969 8 R8 -0.00390 -0.00601 0.00000 0.05144 9 R9 -0.00282 -0.00218 0.00009 0.05177 10 R10 -0.05327 -0.16941 0.00000 0.06020 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00390 -0.00601 0.00027 0.06388 13 R13 0.05403 0.16767 0.00056 0.06510 14 R14 0.00014 0.02198 0.00000 0.06746 15 R15 0.00319 -0.00472 0.00082 0.06826 16 R16 0.00429 -0.00504 0.00000 0.07976 17 A1 0.10788 0.11044 0.00036 0.08118 18 A2 -0.01119 -0.02139 0.00000 0.08173 19 A3 -0.03646 -0.02859 0.00043 0.08204 20 A4 0.00305 0.01729 0.00000 0.08645 21 A5 0.04147 0.00696 0.00115 0.09326 22 A6 -0.01831 -0.00838 0.00098 0.09487 23 A7 0.00032 -0.04549 0.00000 0.14953 24 A8 -0.00780 0.02811 0.00025 0.14970 25 A9 0.00804 0.01349 0.00000 0.15188 26 A10 -0.11131 -0.08935 -0.00280 0.15913 27 A11 0.03553 0.02591 0.00000 0.18810 28 A12 0.00807 0.01762 0.00436 0.31458 29 A13 -0.03967 -0.03313 -0.00007 0.34425 30 A14 0.00112 -0.00053 0.00000 0.34437 31 A15 0.01674 0.00602 0.00000 0.34437 32 A16 -0.11131 -0.08935 -0.00010 0.34438 33 A17 0.00112 -0.00053 0.00000 0.34441 34 A18 -0.03967 -0.03313 0.00000 0.34441 35 A19 0.00807 0.01762 -0.00035 0.34444 36 A20 0.03553 0.02591 0.00019 0.34467 37 A21 0.01674 0.00602 0.00000 0.34597 38 A22 0.00032 -0.04549 0.00000 0.38469 39 A23 0.00804 0.01349 0.00534 0.38975 40 A24 -0.00780 0.02811 0.00000 0.40585 41 A25 0.10788 0.11044 0.00246 0.41613 42 A26 0.00305 0.01729 -0.00740 0.51182 43 A27 0.04147 0.00696 0.000001000.00000 44 A28 -0.01119 -0.02139 0.000001000.00000 45 A29 -0.03646 -0.02859 0.000001000.00000 46 A30 -0.01831 -0.00838 0.000001000.00000 47 D1 -0.06163 -0.05145 0.000001000.00000 48 D2 -0.05828 -0.05979 0.000001000.00000 49 D3 0.00295 0.02863 0.000001000.00000 50 D4 0.00630 0.02029 0.000001000.00000 51 D5 -0.17080 -0.12323 0.000001000.00000 52 D6 -0.16744 -0.13157 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00536 -0.00134 0.000001000.00000 55 D9 -0.00804 -0.00586 0.000001000.00000 56 D10 -0.00536 0.00134 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01340 -0.00453 0.000001000.00000 59 D13 0.00804 0.00586 0.000001000.00000 60 D14 0.01340 0.00453 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05512 -0.05522 0.000001000.00000 63 D17 -0.16575 -0.14656 0.000001000.00000 64 D18 0.00769 -0.00588 0.000001000.00000 65 D19 -0.05525 -0.04981 0.000001000.00000 66 D20 -0.16588 -0.14114 0.000001000.00000 67 D21 0.00756 -0.00046 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00445 -0.00751 0.000001000.00000 70 D24 -0.00933 -0.01067 0.000001000.00000 71 D25 0.00933 0.01067 0.000001000.00000 72 D26 0.01378 0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00445 0.00751 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01378 -0.00316 0.000001000.00000 77 D31 0.05512 0.05522 0.000001000.00000 78 D32 0.05525 0.04981 0.000001000.00000 79 D33 -0.00769 0.00588 0.000001000.00000 80 D34 -0.00756 0.00046 0.000001000.00000 81 D35 0.16575 0.14656 0.000001000.00000 82 D36 0.16588 0.14114 0.000001000.00000 83 D37 0.06163 0.05145 0.000001000.00000 84 D38 -0.00295 -0.02863 0.000001000.00000 85 D39 0.17080 0.12323 0.000001000.00000 86 D40 0.05828 0.05979 0.000001000.00000 87 D41 -0.00630 -0.02029 0.000001000.00000 88 D42 0.16744 0.13157 0.000001000.00000 RFO step: Lambda0=7.589306895D-05 Lambda=-3.88798163D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03807524 RMS(Int)= 0.00140771 Iteration 2 RMS(Cart)= 0.00188113 RMS(Int)= 0.00052701 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00052700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052700 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R2 4.12127 -0.00026 0.00000 -0.11306 -0.11302 4.00825 R3 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R4 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 R5 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60834 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R7 4.17298 0.00450 0.00000 -0.15037 -0.15040 4.02258 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59701 -0.00108 0.00000 0.01134 0.01133 2.60834 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R13 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00017 0.00000 0.00181 0.00181 2.02898 A1 1.75921 0.00170 0.00000 0.04040 0.03983 1.79904 A2 2.08114 -0.00036 0.00000 -0.00919 -0.00997 2.07117 A3 2.10139 -0.00060 0.00000 -0.00820 -0.00982 2.09156 A4 1.60396 -0.00080 0.00000 0.00334 0.00369 1.60765 A5 1.72172 0.00188 0.00000 0.03124 0.03141 1.75313 A6 2.01961 -0.00026 0.00000 -0.01523 -0.01601 2.00361 A7 2.11431 0.00228 0.00000 -0.00541 -0.00574 2.10857 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A10 1.75002 0.00095 0.00000 0.04741 0.04678 1.79680 A11 2.10754 -0.00037 0.00000 -0.00727 -0.00905 2.09848 A12 2.08858 -0.00048 0.00000 -0.01316 -0.01387 2.07470 A13 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A14 1.57982 -0.00072 0.00000 -0.00230 -0.00181 1.57801 A15 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00752 A16 1.75002 0.00095 0.00000 0.04741 0.04678 1.79680 A17 1.57982 -0.00072 0.00000 -0.00230 -0.00181 1.57801 A18 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A19 2.08858 -0.00048 0.00000 -0.01316 -0.01387 2.07470 A20 2.10754 -0.00037 0.00000 -0.00727 -0.00905 2.09848 A21 2.01775 0.00004 0.00000 -0.00954 -0.01024 2.00752 A22 2.11431 0.00228 0.00000 -0.00541 -0.00574 2.10857 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75921 0.00170 0.00000 0.04040 0.03983 1.79904 A26 1.60396 -0.00080 0.00000 0.00334 0.00369 1.60765 A27 1.72172 0.00188 0.00000 0.03124 0.03141 1.75313 A28 2.08114 -0.00036 0.00000 -0.00919 -0.00997 2.07117 A29 2.10139 -0.00060 0.00000 -0.00820 -0.00982 2.09156 A30 2.01961 -0.00026 0.00000 -0.01523 -0.01601 2.00361 D1 -1.23742 0.00331 0.00000 0.08501 0.08513 -1.15229 D2 1.53512 0.00219 0.00000 0.06527 0.06527 1.60039 D3 0.47932 0.00327 0.00000 0.11041 0.11014 0.58946 D4 -3.03132 0.00216 0.00000 0.09068 0.09028 -2.94104 D5 -3.10174 0.00011 0.00000 0.02292 0.02339 -3.07835 D6 -0.32920 -0.00101 0.00000 0.00318 0.00353 -0.32567 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09888 -0.00030 0.00000 -0.00261 -0.00283 2.09604 D9 -2.15326 -0.00050 0.00000 -0.01397 -0.01462 -2.16788 D10 -2.09888 0.00030 0.00000 0.00261 0.00283 -2.09604 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.03105 -0.00020 0.00000 -0.01137 -0.01179 2.01926 D13 2.15326 0.00050 0.00000 0.01397 0.01462 2.16788 D14 -2.03105 0.00020 0.00000 0.01137 0.01179 -2.01926 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.23252 -0.00369 0.00000 -0.08116 -0.08140 1.15112 D17 3.09776 -0.00101 0.00000 -0.01692 -0.01741 3.08035 D18 -0.45227 -0.00329 0.00000 -0.10336 -0.10305 -0.55532 D19 -1.53917 -0.00261 0.00000 -0.06130 -0.06141 -1.60058 D20 0.32607 0.00006 0.00000 0.00294 0.00258 0.32865 D21 3.05923 -0.00221 0.00000 -0.08350 -0.08306 2.97616 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09979 0.00054 0.00000 0.00843 0.00871 -2.09107 D24 2.15824 0.00047 0.00000 0.01607 0.01686 2.17511 D25 -2.15824 -0.00047 0.00000 -0.01607 -0.01686 -2.17511 D26 2.02515 0.00007 0.00000 -0.00764 -0.00815 2.01701 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09979 -0.00054 0.00000 -0.00843 -0.00871 2.09107 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02515 -0.00007 0.00000 0.00764 0.00815 -2.01701 D31 -1.23252 0.00369 0.00000 0.08116 0.08140 -1.15112 D32 1.53917 0.00261 0.00000 0.06130 0.06141 1.60058 D33 0.45227 0.00329 0.00000 0.10336 0.10305 0.55532 D34 -3.05923 0.00221 0.00000 0.08350 0.08306 -2.97616 D35 -3.09776 0.00101 0.00000 0.01692 0.01741 -3.08035 D36 -0.32607 -0.00006 0.00000 -0.00294 -0.00258 -0.32865 D37 1.23742 -0.00331 0.00000 -0.08501 -0.08513 1.15229 D38 -0.47932 -0.00327 0.00000 -0.11041 -0.11014 -0.58946 D39 3.10174 -0.00011 0.00000 -0.02292 -0.02339 3.07835 D40 -1.53512 -0.00219 0.00000 -0.06527 -0.06527 -1.60039 D41 3.03132 -0.00216 0.00000 -0.09068 -0.09028 2.94104 D42 0.32920 0.00101 0.00000 -0.00318 -0.00353 0.32567 Item Value Threshold Converged? Maximum Force 0.004498 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.145097 0.001800 NO RMS Displacement 0.037951 0.001200 NO Predicted change in Energy=-2.225211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550547 0.215312 1.111632 2 6 0 2.006543 0.587234 -0.105082 3 6 0 0.906384 -0.069765 -0.618070 4 6 0 -0.632304 0.422374 0.768081 5 6 0 0.020706 1.222391 1.683889 6 6 0 1.017340 0.705698 2.492844 7 1 0 2.526064 -0.821137 1.391679 8 1 0 3.369714 0.773891 1.523650 9 1 0 2.204641 1.586531 -0.455611 10 1 0 0.457646 0.262073 -1.534884 11 1 0 0.778400 -1.112962 -0.401650 12 1 0 -0.771481 -0.617242 0.994584 13 1 0 -1.364294 0.844809 0.106438 14 1 0 0.015803 2.286617 1.516238 15 1 0 0.935661 -0.312456 2.824419 16 1 0 1.555049 1.354300 3.158420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383712 0.000000 3 C 2.403415 1.380273 0.000000 4 C 3.208027 2.784440 2.128656 0.000000 5 C 2.782405 2.747251 2.784440 1.380273 0.000000 6 C 2.121072 2.782405 3.208027 2.403415 1.383712 7 H 1.073896 2.119836 2.688311 3.451157 3.246261 8 H 1.073688 2.132099 3.371456 4.087860 3.382703 9 H 2.110957 1.077361 2.110730 3.301657 3.078900 10 H 3.374384 2.132872 1.073327 2.552907 3.387274 11 H 2.682320 2.118243 1.073069 2.390735 3.221404 12 H 3.426765 3.221404 2.390735 1.073069 2.118243 13 H 4.090557 3.387274 2.552907 1.073327 2.132872 14 H 3.298323 3.078900 3.301657 2.110730 1.077361 15 H 2.412475 3.246261 3.451157 2.688311 2.119836 16 H 2.545123 3.382703 4.087860 3.371456 2.132099 6 7 8 9 10 6 C 0.000000 7 H 2.412475 0.000000 8 H 2.545123 1.809220 0.000000 9 H 3.298323 3.051664 2.436237 0.000000 10 H 4.090557 3.743858 4.254025 2.443565 0.000000 11 H 3.426765 2.521016 3.739239 3.053578 1.810476 12 H 2.682320 3.327621 4.400530 3.977057 2.946550 13 H 3.374384 4.422907 4.942100 3.688271 2.520512 14 H 2.110957 3.996881 3.679282 3.028088 3.688271 15 H 1.073896 2.200201 2.965935 3.996881 4.422907 16 H 1.073688 2.965935 2.510449 3.679282 4.942100 11 12 13 14 15 11 H 0.000000 12 H 2.144141 0.000000 13 H 2.946550 1.810476 0.000000 14 H 3.977057 3.053578 2.443565 0.000000 15 H 3.327621 2.521016 3.743858 3.051664 0.000000 16 H 4.400530 3.739239 4.254025 2.436237 1.809220 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 -0.182311 1.201952 1.060536 2 6 0 0.425111 -0.001241 1.373625 3 6 0 -0.182311 -1.201460 1.064328 4 6 0 -0.182311 -1.201460 -1.064328 5 6 0 0.425111 -0.001241 -1.373625 6 6 0 -0.182311 1.201952 -1.060536 7 1 0 -1.253690 1.263876 1.100100 8 1 0 0.329643 2.125427 1.255225 9 1 0 1.493280 0.000759 1.514044 10 1 0 0.321749 -2.128588 1.260256 11 1 0 -1.253914 -1.256985 1.072070 12 1 0 -1.253914 -1.256985 -1.072070 13 1 0 0.321749 -2.128588 -1.260256 14 1 0 1.493280 0.000759 -1.514044 15 1 0 -1.253690 1.263876 -1.100100 16 1 0 0.329643 2.125427 -1.255225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470045 3.8169240 2.4160199 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6680612744 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602329795 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 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 -0.001028471 0.002310632 0.001341171 2 6 0.000182228 -0.003239266 -0.001308694 3 6 0.002219344 0.002275629 -0.000990256 4 6 -0.000271526 0.003072318 0.001253683 5 6 -0.002322914 -0.002438013 0.000948102 6 6 0.002081191 0.001316027 -0.001460216 7 1 0.000797137 -0.000416570 -0.000315399 8 1 0.000511259 -0.000150352 -0.000470697 9 1 0.000669747 -0.001552407 -0.000875834 10 1 0.000346314 0.000167381 -0.000369042 11 1 0.001569993 -0.001079840 -0.001756603 12 1 -0.002085279 0.000089275 0.001536305 13 1 -0.000307063 0.000376360 0.000219563 14 1 -0.001373542 -0.000898874 0.000964894 15 1 -0.000472033 -0.000010634 0.000827953 16 1 -0.000516385 0.000178333 0.000455072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239266 RMS 0.001347206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005717422 RMS 0.000975239 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 --- -0.23134 0.00588 0.01416 0.01661 0.02002 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15836 Eigenvalues --- 0.16048 0.19133 0.31233 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34597 0.38455 0.38821 0.40625 Eigenvalues --- 0.41539 0.508961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.58108 -0.56911 0.16804 0.16804 -0.16753 R1 D17 D35 D36 D20 1 -0.16753 0.14561 -0.14561 -0.13938 0.13938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 -0.16753 -0.00330 -0.23134 2 R2 -0.58135 0.58108 0.00000 0.00588 3 R3 0.00305 0.00475 0.00000 0.01416 4 R4 0.00414 0.00495 -0.00183 0.01661 5 R5 -0.05323 0.16804 0.00000 0.02002 6 R6 0.00003 -0.02216 0.00062 0.02377 7 R7 0.58279 -0.56911 0.00000 0.04093 8 R8 -0.00405 0.00596 -0.00072 0.04941 9 R9 -0.00297 0.00230 0.00000 0.05234 10 R10 -0.05323 0.16804 0.00145 0.06211 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00596 0.00000 0.06400 13 R13 0.05339 -0.16753 -0.00112 0.06475 14 R14 0.00003 -0.02216 0.00000 0.06572 15 R15 0.00305 0.00475 0.00231 0.06910 16 R16 0.00414 0.00495 0.00000 0.07881 17 A1 0.10926 -0.11324 0.00049 0.08178 18 A2 -0.01492 0.02540 0.00105 0.08230 19 A3 -0.04327 0.03495 0.00000 0.08265 20 A4 0.00168 -0.01701 0.00000 0.08661 21 A5 0.04228 -0.01040 0.00170 0.09646 22 A6 -0.02104 0.01244 0.00047 0.09852 23 A7 0.00001 0.04438 0.00000 0.14858 24 A8 -0.00707 -0.02764 -0.00007 0.14858 25 A9 0.00719 -0.01226 0.00000 0.15836 26 A10 -0.11006 0.08305 -0.00106 0.16048 27 A11 0.04260 -0.02971 0.00000 0.19133 28 A12 0.01198 -0.01977 0.00286 0.31233 29 A13 -0.04127 0.03368 0.00070 0.34426 30 A14 -0.00081 0.00180 0.00000 0.34437 31 A15 0.01941 -0.00819 0.00000 0.34437 32 A16 -0.11006 0.08305 0.00027 0.34439 33 A17 -0.00081 0.00180 0.00000 0.34441 34 A18 -0.04127 0.03368 0.00000 0.34441 35 A19 0.01198 -0.01977 0.00050 0.34446 36 A20 0.04260 -0.02971 0.00029 0.34467 37 A21 0.01941 -0.00819 0.00000 0.34597 38 A22 0.00001 0.04438 0.00000 0.38455 39 A23 0.00719 -0.01226 0.00308 0.38821 40 A24 -0.00707 -0.02764 0.00000 0.40625 41 A25 0.10926 -0.11324 0.00160 0.41539 42 A26 0.00168 -0.01701 -0.00575 0.50896 43 A27 0.04228 -0.01040 0.000001000.00000 44 A28 -0.01492 0.02540 0.000001000.00000 45 A29 -0.04327 0.03495 0.000001000.00000 46 A30 -0.02104 0.01244 0.000001000.00000 47 D1 -0.05772 0.04333 0.000001000.00000 48 D2 -0.05579 0.05281 0.000001000.00000 49 D3 0.00436 -0.03584 0.000001000.00000 50 D4 0.00628 -0.02636 0.000001000.00000 51 D5 -0.16654 0.11917 0.000001000.00000 52 D6 -0.16461 0.12866 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00430 0.00146 0.000001000.00000 55 D9 -0.01141 0.00908 0.000001000.00000 56 D10 -0.00430 -0.00146 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01571 0.00762 0.000001000.00000 59 D13 0.01141 -0.00908 0.000001000.00000 60 D14 0.01571 -0.00762 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05606 0.05856 0.000001000.00000 63 D17 -0.16574 0.14561 0.000001000.00000 64 D18 0.00592 0.01368 0.000001000.00000 65 D19 -0.05492 0.05232 0.000001000.00000 66 D20 -0.16459 0.13938 0.000001000.00000 67 D21 0.00707 0.00744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00322 0.00836 0.000001000.00000 70 D24 -0.01244 0.01310 0.000001000.00000 71 D25 0.01244 -0.01310 0.000001000.00000 72 D26 0.01567 -0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00322 -0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01567 0.00473 0.000001000.00000 77 D31 0.05606 -0.05856 0.000001000.00000 78 D32 0.05492 -0.05232 0.000001000.00000 79 D33 -0.00592 -0.01368 0.000001000.00000 80 D34 -0.00707 -0.00744 0.000001000.00000 81 D35 0.16574 -0.14561 0.000001000.00000 82 D36 0.16459 -0.13938 0.000001000.00000 83 D37 0.05772 -0.04333 0.000001000.00000 84 D38 -0.00436 0.03584 0.000001000.00000 85 D39 0.16654 -0.11917 0.000001000.00000 86 D40 0.05579 -0.05281 0.000001000.00000 87 D41 -0.00628 0.02636 0.000001000.00000 88 D42 0.16461 -0.12866 0.000001000.00000 RFO step: Lambda0=4.702897852D-05 Lambda=-5.31526541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044735 RMS(Int)= 0.00014973 Iteration 2 RMS(Cart)= 0.00012419 RMS(Int)= 0.00010052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010052 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00048 0.00000 -0.00081 -0.00080 2.61403 R2 4.00825 0.00157 0.00000 0.00030 0.00032 4.00856 R3 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R4 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R5 2.60834 -0.00151 0.00000 0.00418 0.00417 2.61251 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02258 0.00572 0.00000 -0.02024 -0.02026 4.00232 R8 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00051 0.00000 0.00184 0.00184 2.02965 R10 2.60834 -0.00151 0.00000 0.00418 0.00417 2.61251 R11 2.02781 0.00051 0.00000 0.00184 0.00184 2.02965 R12 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61484 0.00048 0.00000 -0.00081 -0.00080 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79904 0.00038 0.00000 0.00542 0.00539 1.80443 A2 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A3 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A4 1.60765 -0.00007 0.00000 0.00758 0.00759 1.61523 A5 1.75313 0.00070 0.00000 0.00488 0.00491 1.75804 A6 2.00361 -0.00007 0.00000 -0.00415 -0.00421 1.99940 A7 2.10857 0.00183 0.00000 0.00110 0.00107 2.10963 A8 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A9 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A10 1.79680 -0.00026 0.00000 0.00903 0.00900 1.80580 A11 2.09848 -0.00031 0.00000 -0.00775 -0.00797 2.09051 A12 2.07470 -0.00033 0.00000 -0.00594 -0.00632 2.06839 A13 1.75437 0.00101 0.00000 0.01058 0.01067 1.76503 A14 1.57801 0.00089 0.00000 0.02419 0.02422 1.60223 A15 2.00752 -0.00011 0.00000 -0.00686 -0.00728 2.00024 A16 1.79680 -0.00026 0.00000 0.00903 0.00900 1.80580 A17 1.57801 0.00089 0.00000 0.02419 0.02422 1.60223 A18 1.75437 0.00101 0.00000 0.01058 0.01067 1.76503 A19 2.07470 -0.00033 0.00000 -0.00594 -0.00632 2.06839 A20 2.09848 -0.00031 0.00000 -0.00775 -0.00797 2.09051 A21 2.00752 -0.00011 0.00000 -0.00686 -0.00728 2.00024 A22 2.10857 0.00183 0.00000 0.00110 0.00107 2.10963 A23 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A24 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A25 1.79904 0.00038 0.00000 0.00542 0.00539 1.80443 A26 1.60765 -0.00007 0.00000 0.00758 0.00759 1.61523 A27 1.75313 0.00070 0.00000 0.00488 0.00491 1.75804 A28 2.07117 -0.00006 0.00000 -0.00093 -0.00099 2.07018 A29 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A30 2.00361 -0.00007 0.00000 -0.00415 -0.00421 1.99940 D1 -1.15229 0.00091 0.00000 0.01618 0.01620 -1.13609 D2 1.60039 0.00049 0.00000 0.01296 0.01296 1.61335 D3 0.58946 0.00103 0.00000 0.02810 0.02809 0.61756 D4 -2.94104 0.00061 0.00000 0.02487 0.02485 -2.91619 D5 -3.07835 -0.00006 0.00000 0.00815 0.00818 -3.07017 D6 -0.32567 -0.00047 0.00000 0.00492 0.00494 -0.32073 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09604 -0.00002 0.00000 0.00219 0.00219 2.09824 D9 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16763 D10 -2.09604 0.00002 0.00000 -0.00219 -0.00219 -2.09824 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01926 0.00000 0.00000 -0.00194 -0.00194 2.01732 D13 2.16788 0.00002 0.00000 -0.00025 -0.00025 2.16763 D14 -2.01926 0.00000 0.00000 0.00194 0.00194 -2.01732 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.15112 -0.00124 0.00000 -0.01430 -0.01433 1.13679 D17 3.08035 -0.00031 0.00000 0.00170 0.00159 3.08194 D18 -0.55532 -0.00204 0.00000 -0.04639 -0.04630 -0.60162 D19 -1.60058 -0.00089 0.00000 -0.01146 -0.01148 -1.61205 D20 0.32865 0.00004 0.00000 0.00454 0.00444 0.33309 D21 2.97616 -0.00169 0.00000 -0.04355 -0.04344 2.93272 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09107 0.00014 0.00000 -0.00162 -0.00167 -2.09275 D24 2.17511 -0.00003 0.00000 -0.00070 -0.00078 2.17433 D25 -2.17511 0.00003 0.00000 0.00070 0.00078 -2.17433 D26 2.01701 0.00017 0.00000 -0.00092 -0.00089 2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09107 -0.00014 0.00000 0.00162 0.00167 2.09275 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01701 -0.00017 0.00000 0.00092 0.00089 -2.01611 D31 -1.15112 0.00124 0.00000 0.01430 0.01433 -1.13679 D32 1.60058 0.00089 0.00000 0.01146 0.01148 1.61205 D33 0.55532 0.00204 0.00000 0.04639 0.04630 0.60162 D34 -2.97616 0.00169 0.00000 0.04355 0.04344 -2.93272 D35 -3.08035 0.00031 0.00000 -0.00170 -0.00159 -3.08194 D36 -0.32865 -0.00004 0.00000 -0.00454 -0.00444 -0.33309 D37 1.15229 -0.00091 0.00000 -0.01618 -0.01620 1.13609 D38 -0.58946 -0.00103 0.00000 -0.02810 -0.02809 -0.61756 D39 3.07835 0.00006 0.00000 -0.00815 -0.00818 3.07017 D40 -1.60039 -0.00049 0.00000 -0.01296 -0.01296 -1.61335 D41 2.94104 -0.00061 0.00000 -0.02487 -0.02485 2.91619 D42 0.32567 0.00047 0.00000 -0.00492 -0.00494 0.32073 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.038057 0.001800 NO RMS Displacement 0.010470 0.001200 NO Predicted change in Energy=-2.448918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551281 0.216231 1.111992 2 6 0 2.011700 0.581135 -0.108326 3 6 0 0.901603 -0.068064 -0.615750 4 6 0 -0.629336 0.421597 0.763420 5 6 0 0.015382 1.219644 1.690087 6 6 0 1.017954 0.706656 2.493314 7 1 0 2.537109 -0.821355 1.391339 8 1 0 3.372816 0.776633 1.517911 9 1 0 2.219497 1.574677 -0.468368 10 1 0 0.464080 0.265265 -1.538076 11 1 0 0.788122 -1.118142 -0.420739 12 1 0 -0.791620 -0.612872 1.002397 13 1 0 -1.366522 0.850771 0.111049 14 1 0 -0.000838 2.284837 1.531855 15 1 0 0.934770 -0.308858 2.834831 16 1 0 1.550423 1.359514 3.159643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383286 0.000000 3 C 2.405692 1.382481 0.000000 4 C 3.206245 2.785761 2.117936 0.000000 5 C 2.787798 2.761751 2.785761 1.382481 0.000000 6 C 2.121240 2.787798 3.206245 2.405692 1.383286 7 H 1.074626 2.119441 2.696430 3.459131 3.257919 8 H 1.074124 2.129673 3.372376 4.088097 3.390910 9 H 2.110212 1.077003 2.111199 3.311004 3.105334 10 H 3.373674 2.130513 1.073881 2.552819 3.396058 11 H 2.690454 2.117141 1.074044 2.404624 3.243141 12 H 3.445927 3.243141 2.404624 1.074044 2.117141 13 H 4.093129 3.396058 2.552819 1.073881 2.130513 14 H 3.311907 3.105334 3.311004 2.111199 1.077003 15 H 2.420123 3.257919 3.459131 2.696430 2.119441 16 H 2.549840 3.390910 4.088097 3.372376 2.129673 6 7 8 9 10 6 C 0.000000 7 H 2.420123 0.000000 8 H 2.549840 1.807760 0.000000 9 H 3.311907 3.049649 2.431527 0.000000 10 H 4.093129 3.749623 4.249859 2.437278 0.000000 11 H 3.445927 2.535875 3.745555 3.049979 1.807557 12 H 2.690454 3.357854 4.420295 4.001918 2.966801 13 H 3.373674 4.435480 4.944298 3.703956 2.532495 14 H 2.110212 4.013645 3.695459 3.071662 3.703956 15 H 1.074626 2.216712 2.976010 4.013645 4.435480 16 H 1.074124 2.976010 2.521141 3.695459 4.944298 11 12 13 14 15 11 H 0.000000 12 H 2.185452 0.000000 13 H 2.966801 1.807557 0.000000 14 H 4.001918 3.049979 2.437278 0.000000 15 H 3.357854 2.535875 3.749623 3.049649 0.000000 16 H 4.420295 3.745555 4.249859 2.431527 1.807760 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 -0.180874 1.202820 1.060620 2 6 0 0.421151 -0.000710 1.380876 3 6 0 -0.180874 -1.202872 1.058968 4 6 0 -0.180874 -1.202872 -1.058968 5 6 0 0.421151 -0.000710 -1.380876 6 6 0 -0.180874 1.202820 -1.060620 7 1 0 -1.252268 1.271075 1.108356 8 1 0 0.334457 2.123794 1.260570 9 1 0 1.486947 0.000513 1.535831 10 1 0 0.327052 -2.126055 1.266248 11 1 0 -1.252603 -1.264752 1.092726 12 1 0 -1.252603 -1.264752 -1.092726 13 1 0 0.327052 -2.126055 -1.266248 14 1 0 1.486947 0.000513 -1.535831 15 1 0 -1.252268 1.271075 -1.108356 16 1 0 0.334457 2.123794 -1.260570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458449 3.8058535 2.4079512 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4533423463 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602613383 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 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 0.001265907 0.001047847 -0.001203257 2 6 0.000008432 -0.001739582 0.000851468 3 6 0.001501014 0.000678385 -0.001591986 4 6 -0.001339533 0.001586916 0.000966964 5 6 0.000219766 -0.001807176 0.000661084 6 6 -0.000839508 0.001721250 0.000693439 7 1 -0.000510550 0.000192105 0.000470308 8 1 0.000125894 -0.000057214 -0.000192505 9 1 0.000215803 -0.000874169 -0.000350517 10 1 -0.000089125 0.000297548 0.000000408 11 1 0.000056322 -0.000368102 -0.000302473 12 1 -0.000410321 -0.000218849 0.000117909 13 1 0.000103848 0.000235827 -0.000173434 14 1 -0.000631876 -0.000603044 0.000413128 15 1 0.000529943 -0.000140690 -0.000467036 16 1 -0.000206017 0.000048946 0.000106501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807176 RMS 0.000790105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212287 RMS 0.000538051 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 --- -0.23074 0.00587 0.01400 0.01432 0.02002 Eigenvalues --- 0.02405 0.04141 0.04849 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14846 0.14848 0.15940 Eigenvalues --- 0.16077 0.19188 0.31017 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34597 0.38466 0.38630 0.40650 Eigenvalues --- 0.41533 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.58553 -0.56516 -0.16789 -0.16789 0.16768 R10 D17 D35 D36 D20 1 0.16768 0.14400 -0.14400 -0.13772 0.13772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 -0.16789 -0.00037 -0.23074 2 R2 -0.58339 0.58553 0.00000 0.00587 3 R3 0.00296 0.00463 0.00000 0.01400 4 R4 0.00404 0.00489 -0.00082 0.01432 5 R5 -0.05329 0.16768 0.00000 0.02002 6 R6 -0.00004 -0.02263 -0.00013 0.02405 7 R7 0.58161 -0.56516 0.00000 0.04141 8 R8 -0.00415 0.00605 -0.00076 0.04849 9 R9 -0.00306 0.00257 0.00000 0.05296 10 R10 -0.05329 0.16768 0.00013 0.06145 11 R11 -0.00306 0.00257 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05310 -0.16789 -0.00032 0.06504 14 R14 -0.00004 -0.02263 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07146 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.11029 -0.11404 0.00014 0.08176 18 A2 -0.01607 0.02701 0.00000 0.08253 19 A3 -0.04445 0.03630 -0.00058 0.08301 20 A4 0.00054 -0.01877 0.00000 0.08633 21 A5 0.04266 -0.01093 0.00007 0.09733 22 A6 -0.02181 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04595 -0.00004 0.14846 24 A8 -0.00693 -0.02841 0.00000 0.14848 25 A9 0.00692 -0.01291 0.00000 0.15940 26 A10 -0.10915 0.08164 -0.00021 0.16077 27 A11 0.04498 -0.03088 0.00000 0.19188 28 A12 0.01520 -0.02122 0.00226 0.31017 29 A13 -0.04238 0.03382 0.00044 0.34419 30 A14 -0.00186 -0.00023 0.00000 0.34437 31 A15 0.02147 -0.00934 0.00000 0.34437 32 A16 -0.10915 0.08164 -0.00014 0.34438 33 A17 -0.00186 -0.00023 0.00000 0.34441 34 A18 -0.04238 0.03382 0.00000 0.34441 35 A19 0.01520 -0.02122 -0.00001 0.34445 36 A20 0.04498 -0.03088 -0.00013 0.34468 37 A21 0.02147 -0.00934 0.00000 0.34597 38 A22 -0.00018 0.04595 0.00000 0.38466 39 A23 0.00692 -0.01291 -0.00228 0.38630 40 A24 -0.00693 -0.02841 0.00000 0.40650 41 A25 0.11029 -0.11404 0.00001 0.41533 42 A26 0.00054 -0.01877 -0.00358 0.50450 43 A27 0.04266 -0.01093 0.000001000.00000 44 A28 -0.01607 0.02701 0.000001000.00000 45 A29 -0.04445 0.03630 0.000001000.00000 46 A30 -0.02181 0.01380 0.000001000.00000 47 D1 -0.05538 0.04187 0.000001000.00000 48 D2 -0.05443 0.05148 0.000001000.00000 49 D3 0.00580 -0.03948 0.000001000.00000 50 D4 0.00675 -0.02988 0.000001000.00000 51 D5 -0.16451 0.11803 0.000001000.00000 52 D6 -0.16356 0.12764 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00433 0.00090 0.000001000.00000 55 D9 -0.01198 0.00920 0.000001000.00000 56 D10 -0.00433 -0.00090 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01631 0.00830 0.000001000.00000 59 D13 0.01198 -0.00920 0.000001000.00000 60 D14 0.01631 -0.00830 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05754 0.05878 0.000001000.00000 63 D17 -0.16616 0.14400 0.000001000.00000 64 D18 0.00413 0.01788 0.000001000.00000 65 D19 -0.05549 0.05250 0.000001000.00000 66 D20 -0.16411 0.13772 0.000001000.00000 67 D21 0.00618 0.01159 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00369 0.00799 0.000001000.00000 70 D24 -0.01248 0.01328 0.000001000.00000 71 D25 0.01248 -0.01328 0.000001000.00000 72 D26 0.01616 -0.00529 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00369 -0.00799 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01616 0.00529 0.000001000.00000 77 D31 0.05754 -0.05878 0.000001000.00000 78 D32 0.05549 -0.05250 0.000001000.00000 79 D33 -0.00413 -0.01788 0.000001000.00000 80 D34 -0.00618 -0.01159 0.000001000.00000 81 D35 0.16616 -0.14400 0.000001000.00000 82 D36 0.16411 -0.13772 0.000001000.00000 83 D37 0.05538 -0.04187 0.000001000.00000 84 D38 -0.00580 0.03948 0.000001000.00000 85 D39 0.16451 -0.11803 0.000001000.00000 86 D40 0.05443 -0.05148 0.000001000.00000 87 D41 -0.00675 0.02988 0.000001000.00000 88 D42 0.16356 -0.12764 0.000001000.00000 RFO step: Lambda0=5.858166974D-07 Lambda=-1.23772536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00749170 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00053 -0.00053 2.61350 R2 4.00856 0.00135 0.00000 -0.00466 -0.00465 4.00391 R3 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R4 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R5 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R6 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R7 4.00232 0.00221 0.00000 -0.01212 -0.01213 3.99019 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02965 0.00030 0.00000 0.00138 0.00138 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61403 -0.00047 0.00000 -0.00053 -0.00053 2.61350 R14 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03462 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80443 0.00006 0.00000 0.00333 0.00329 1.80773 A2 2.07018 0.00021 0.00000 0.00109 0.00109 2.07127 A3 2.08759 -0.00014 0.00000 -0.00021 -0.00021 2.08738 A4 1.61523 -0.00086 0.00000 -0.00901 -0.00899 1.60624 A5 1.75804 0.00052 0.00000 0.00396 0.00397 1.76201 A6 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 A7 2.10963 0.00165 0.00000 0.00512 0.00510 2.11473 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05491 -0.00091 0.00000 -0.00354 -0.00353 2.05138 A10 1.80580 -0.00013 0.00000 0.00455 0.00451 1.81031 A11 2.09051 -0.00014 0.00000 -0.00416 -0.00417 2.08634 A12 2.06839 0.00012 0.00000 0.00108 0.00105 2.06943 A13 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A14 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60747 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A16 1.80580 -0.00013 0.00000 0.00455 0.00451 1.81031 A17 1.60223 -0.00027 0.00000 0.00524 0.00524 1.60747 A18 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A19 2.06839 0.00012 0.00000 0.00108 0.00105 2.06943 A20 2.09051 -0.00014 0.00000 -0.00416 -0.00417 2.08634 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A22 2.10963 0.00165 0.00000 0.00512 0.00510 2.11473 A23 2.05491 -0.00091 0.00000 -0.00354 -0.00353 2.05138 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80443 0.00006 0.00000 0.00333 0.00329 1.80773 A26 1.61523 -0.00086 0.00000 -0.00901 -0.00899 1.60624 A27 1.75804 0.00052 0.00000 0.00396 0.00397 1.76201 A28 2.07018 0.00021 0.00000 0.00109 0.00109 2.07127 A29 2.08759 -0.00014 0.00000 -0.00021 -0.00021 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 D1 -1.13609 0.00077 0.00000 0.01117 0.01117 -1.12492 D2 1.61335 0.00057 0.00000 0.01153 0.01153 1.62488 D3 0.61756 -0.00014 0.00000 0.00282 0.00282 0.62037 D4 -2.91619 -0.00034 0.00000 0.00318 0.00317 -2.91302 D5 -3.07017 0.00014 0.00000 0.00402 0.00403 -3.06614 D6 -0.32073 -0.00006 0.00000 0.00438 0.00439 -0.31634 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09729 D9 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D10 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09729 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01732 -0.00006 0.00000 -0.00178 -0.00178 2.01554 D13 2.16763 0.00009 0.00000 0.00272 0.00273 2.17036 D14 -2.01732 0.00006 0.00000 0.00178 0.00178 -2.01554 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13679 -0.00087 0.00000 -0.01055 -0.01056 1.12623 D17 3.08194 -0.00047 0.00000 -0.00789 -0.00792 3.07402 D18 -0.60162 -0.00051 0.00000 -0.01982 -0.01982 -0.62144 D19 -1.61205 -0.00071 0.00000 -0.01143 -0.01144 -1.62349 D20 0.33309 -0.00031 0.00000 -0.00878 -0.00879 0.32430 D21 2.93272 -0.00035 0.00000 -0.02071 -0.02070 2.91202 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09275 -0.00002 0.00000 -0.00346 -0.00347 -2.09621 D24 2.17433 -0.00001 0.00000 -0.00227 -0.00228 2.17205 D25 -2.17433 0.00001 0.00000 0.00227 0.00228 -2.17205 D26 2.01611 -0.00001 0.00000 -0.00119 -0.00119 2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09275 0.00002 0.00000 0.00346 0.00347 2.09621 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D31 -1.13679 0.00087 0.00000 0.01055 0.01056 -1.12623 D32 1.61205 0.00071 0.00000 0.01143 0.01144 1.62349 D33 0.60162 0.00051 0.00000 0.01982 0.01982 0.62144 D34 -2.93272 0.00035 0.00000 0.02071 0.02070 -2.91202 D35 -3.08194 0.00047 0.00000 0.00789 0.00792 -3.07402 D36 -0.33309 0.00031 0.00000 0.00878 0.00879 -0.32430 D37 1.13609 -0.00077 0.00000 -0.01117 -0.01117 1.12492 D38 -0.61756 0.00014 0.00000 -0.00282 -0.00282 -0.62037 D39 3.07017 -0.00014 0.00000 -0.00402 -0.00403 3.06614 D40 -1.61335 -0.00057 0.00000 -0.01153 -0.01153 -1.62488 D41 2.91619 0.00034 0.00000 -0.00318 -0.00317 2.91302 D42 0.32073 0.00006 0.00000 -0.00438 -0.00439 0.31634 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.024868 0.001800 NO RMS Displacement 0.007497 0.001200 NO Predicted change in Energy=-6.196483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552361 0.218598 1.114242 2 6 0 2.013877 0.575330 -0.108658 3 6 0 0.898163 -0.067734 -0.614757 4 6 0 -0.628136 0.420443 0.760234 5 6 0 0.013032 1.215288 1.693835 6 6 0 1.020814 0.708453 2.493959 7 1 0 2.534525 -0.816248 1.403381 8 1 0 3.375741 0.779871 1.515443 9 1 0 2.228722 1.563792 -0.477463 10 1 0 0.464289 0.271406 -1.537110 11 1 0 0.783172 -1.120120 -0.429279 12 1 0 -0.800099 -0.613721 0.997034 13 1 0 -1.363569 0.856035 0.109545 14 1 0 -0.013453 2.280937 1.542435 15 1 0 0.947930 -0.308785 2.832690 16 1 0 1.549050 1.364126 3.161046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.409936 1.383650 0.000000 4 C 3.206498 2.785534 2.111517 0.000000 5 C 2.788819 2.768015 2.785534 1.383650 0.000000 6 C 2.118777 2.788819 3.206498 2.409936 1.383006 7 H 1.074627 2.119864 2.703855 3.456222 3.251066 8 H 1.074218 2.129369 3.375586 4.090301 3.395471 9 H 2.108984 1.076676 2.109767 3.316742 3.121742 10 H 3.375277 2.129335 1.074243 2.548214 3.396108 11 H 2.702712 2.119431 1.074774 2.404176 3.248824 12 H 3.456223 3.248824 2.404176 1.074774 2.119431 13 H 4.092707 3.396108 2.548214 1.074243 2.129335 14 H 3.319638 3.121742 3.316742 2.109767 1.076676 15 H 2.409439 3.251066 3.456222 2.703855 2.119864 16 H 2.551132 3.395471 4.090301 3.375586 2.129369 6 7 8 9 10 6 C 0.000000 7 H 2.409439 0.000000 8 H 2.551132 1.807705 0.000000 9 H 3.319638 3.048881 2.429374 0.000000 10 H 4.092707 3.757040 4.248902 2.430295 0.000000 11 H 3.456223 2.553081 3.756771 3.048823 1.807019 12 H 2.702712 3.365390 4.432661 4.011167 2.967156 13 H 3.375277 4.434600 4.944028 3.708106 2.528701 14 H 2.108984 4.012989 3.706827 3.101876 3.708106 15 H 1.074627 2.194933 2.968936 4.012989 4.434600 16 H 1.074218 2.968936 2.527086 3.706827 4.944028 11 12 13 14 15 11 H 0.000000 12 H 2.190332 0.000000 13 H 2.967156 1.807019 0.000000 14 H 4.011167 3.048823 2.430295 0.000000 15 H 3.365390 2.553081 3.757040 3.048881 0.000000 16 H 4.432661 3.756771 4.248902 2.429374 1.807705 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 0.373408 1.159577 1.059388 2 6 0 0.373408 -0.184792 1.384008 3 6 0 -0.694799 -1.000681 1.055759 4 6 0 -0.694799 -1.000681 -1.055759 5 6 0 0.373408 -0.184792 -1.384008 6 6 0 0.373408 1.159577 -1.059388 7 1 0 -0.555106 1.699241 1.097466 8 1 0 1.244100 1.754692 1.263543 9 1 0 1.326895 -0.656202 1.550938 10 1 0 -0.641063 -2.053106 1.264350 11 1 0 -1.686925 -0.589252 1.095166 12 1 0 -1.686925 -0.589252 -1.095166 13 1 0 -0.641063 -2.053106 -1.264350 14 1 0 1.326895 -0.656202 -1.550938 15 1 0 -0.555106 1.699241 -1.097466 16 1 0 1.244100 1.754692 -1.263543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390437 3.8091464 2.4037194 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3884497534 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973815 0.000000 0.000000 0.227344 Ang= 26.28 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602691787 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 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 0.001569007 0.000178700 -0.002581455 2 6 0.000375713 -0.000995618 0.001344977 3 6 0.000863445 -0.000102170 -0.001151570 4 6 -0.001157115 0.000544093 0.000668683 5 6 0.000916493 -0.001168583 0.000857807 6 6 -0.002441106 0.001461308 0.001031118 7 1 -0.000310777 0.000197020 0.000186757 8 1 0.000004716 -0.000025921 -0.000191907 9 1 0.000113991 -0.000377063 -0.000085079 10 1 0.000075390 0.000096993 0.000051397 11 1 -0.000029562 0.000176661 0.000028846 12 1 0.000087533 0.000139209 -0.000076641 13 1 0.000077411 0.000096347 0.000049576 14 1 -0.000211254 -0.000273035 0.000207924 15 1 0.000255655 0.000015850 -0.000323522 16 1 -0.000189540 0.000036210 -0.000016909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581455 RMS 0.000780009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303359 RMS 0.000410022 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23347 0.00587 0.01392 0.01649 0.02000 Eigenvalues --- 0.02660 0.04134 0.04505 0.05295 0.06098 Eigenvalues --- 0.06223 0.06448 0.06603 0.06646 0.07200 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16143 0.19254 0.30451 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34597 0.38240 0.38469 0.40675 Eigenvalues --- 0.41593 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.58178 -0.57383 -0.17041 -0.17041 0.16917 R10 D35 D17 D42 D6 1 0.16917 -0.13410 0.13410 -0.13065 0.13065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17041 0.00114 -0.23347 2 R2 -0.58400 0.58178 0.00000 0.00587 3 R3 0.00295 0.00424 0.00000 0.01392 4 R4 0.00403 0.00480 -0.00054 0.01649 5 R5 -0.05322 0.16917 0.00000 0.02000 6 R6 -0.00005 -0.02289 -0.00007 0.02660 7 R7 0.58179 -0.57383 0.00000 0.04134 8 R8 -0.00416 0.00641 -0.00061 0.04505 9 R9 -0.00307 0.00301 0.00000 0.05295 10 R10 -0.05322 0.16917 0.00020 0.06098 11 R11 -0.00307 0.00301 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05300 -0.17041 0.00023 0.06603 14 R14 -0.00005 -0.02289 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07200 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 0.11048 -0.10883 0.00007 0.08198 18 A2 -0.01558 0.02715 0.00000 0.08272 19 A3 -0.04494 0.03525 -0.00024 0.08325 20 A4 0.00005 -0.02649 0.00000 0.08654 21 A5 0.04286 -0.00549 0.00051 0.09778 22 A6 -0.02158 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04969 0.00006 0.14863 24 A8 -0.00675 -0.02926 0.00000 0.14865 25 A9 0.00668 -0.01568 0.00000 0.15994 26 A10 -0.10912 0.08708 -0.00092 0.16143 27 A11 0.04552 -0.03571 0.00000 0.19254 28 A12 0.01607 -0.02143 0.00141 0.30451 29 A13 -0.04307 0.03625 -0.00013 0.34422 30 A14 -0.00146 0.00507 0.00000 0.34437 31 A15 0.02191 -0.01249 0.00000 0.34437 32 A16 -0.10912 0.08708 -0.00007 0.34439 33 A17 -0.00146 0.00507 0.00000 0.34441 34 A18 -0.04307 0.03625 0.00000 0.34441 35 A19 0.01607 -0.02143 -0.00016 0.34448 36 A20 0.04552 -0.03571 -0.00020 0.34469 37 A21 0.02191 -0.01249 0.00000 0.34597 38 A22 -0.00015 0.04969 -0.00104 0.38240 39 A23 0.00668 -0.01568 0.00000 0.38469 40 A24 -0.00675 -0.02926 0.00000 0.40675 41 A25 0.11048 -0.10883 -0.00091 0.41593 42 A26 0.00005 -0.02649 -0.00275 0.49384 43 A27 0.04286 -0.00549 0.000001000.00000 44 A28 -0.01558 0.02715 0.000001000.00000 45 A29 -0.04494 0.03525 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 -0.05453 0.05487 0.000001000.00000 48 D2 -0.05374 0.06419 0.000001000.00000 49 D3 0.00626 -0.03245 0.000001000.00000 50 D4 0.00705 -0.02313 0.000001000.00000 51 D5 -0.16406 0.12133 0.000001000.00000 52 D6 -0.16326 0.13065 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00377 0.00068 0.000001000.00000 55 D9 -0.01274 0.00691 0.000001000.00000 56 D10 -0.00377 -0.00068 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01652 0.00623 0.000001000.00000 59 D13 0.01274 -0.00691 0.000001000.00000 60 D14 0.01652 -0.00623 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05722 0.04475 0.000001000.00000 63 D17 -0.16586 0.13410 0.000001000.00000 64 D18 0.00408 -0.00585 0.000001000.00000 65 D19 -0.05512 0.03834 0.000001000.00000 66 D20 -0.16377 0.12770 0.000001000.00000 67 D21 0.00618 -0.01225 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00371 0.00485 0.000001000.00000 70 D24 -0.01267 0.01161 0.000001000.00000 71 D25 0.01267 -0.01161 0.000001000.00000 72 D26 0.01638 -0.00676 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00371 -0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01638 0.00676 0.000001000.00000 77 D31 0.05722 -0.04475 0.000001000.00000 78 D32 0.05512 -0.03834 0.000001000.00000 79 D33 -0.00408 0.00585 0.000001000.00000 80 D34 -0.00618 0.01225 0.000001000.00000 81 D35 0.16586 -0.13410 0.000001000.00000 82 D36 0.16377 -0.12770 0.000001000.00000 83 D37 0.05453 -0.05487 0.000001000.00000 84 D38 -0.00626 0.03245 0.000001000.00000 85 D39 0.16406 -0.12133 0.000001000.00000 86 D40 0.05374 -0.06419 0.000001000.00000 87 D41 -0.00705 0.02313 0.000001000.00000 88 D42 0.16326 -0.13065 0.000001000.00000 RFO step: Lambda0=5.564507232D-06 Lambda=-6.32584421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445554 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00185 -0.00186 2.61165 R2 4.00391 0.00230 0.00000 0.00832 0.00832 4.01222 R3 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R4 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R5 2.61472 -0.00009 0.00000 -0.00015 -0.00015 2.61457 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03544 R7 3.99019 0.00138 0.00000 0.00964 0.00964 3.99983 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61472 -0.00009 0.00000 -0.00015 -0.00015 2.61457 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61350 -0.00135 0.00000 -0.00185 -0.00186 2.61165 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03544 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A3 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A4 1.60624 -0.00045 0.00000 -0.00410 -0.00410 1.60213 A5 1.76201 0.00034 0.00000 0.00275 0.00275 1.76475 A6 1.99916 0.00007 0.00000 0.00001 0.00002 1.99918 A7 2.11473 0.00069 0.00000 -0.00013 -0.00013 2.11460 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A9 2.05138 -0.00034 0.00000 0.00013 0.00013 2.05150 A10 1.81031 0.00004 0.00000 0.00102 0.00102 1.81133 A11 2.08634 -0.00009 0.00000 -0.00229 -0.00230 2.08404 A12 2.06943 0.00004 0.00000 0.00229 0.00229 2.07172 A13 1.76621 0.00021 0.00000 -0.00379 -0.00380 1.76242 A14 1.60747 -0.00027 0.00000 0.00321 0.00320 1.61067 A15 1.99773 0.00006 0.00000 -0.00004 -0.00003 1.99770 A16 1.81031 0.00004 0.00000 0.00102 0.00102 1.81133 A17 1.60747 -0.00027 0.00000 0.00321 0.00320 1.61067 A18 1.76621 0.00021 0.00000 -0.00379 -0.00380 1.76242 A19 2.06943 0.00004 0.00000 0.00229 0.00229 2.07172 A20 2.08634 -0.00009 0.00000 -0.00229 -0.00230 2.08404 A21 1.99773 0.00006 0.00000 -0.00004 -0.00003 1.99770 A22 2.11473 0.00069 0.00000 -0.00013 -0.00013 2.11460 A23 2.05138 -0.00034 0.00000 0.00013 0.00013 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A26 1.60624 -0.00045 0.00000 -0.00410 -0.00410 1.60213 A27 1.76201 0.00034 0.00000 0.00275 0.00275 1.76475 A28 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A30 1.99916 0.00007 0.00000 0.00001 0.00002 1.99918 D1 -1.12492 0.00042 0.00000 0.00238 0.00238 -1.12254 D2 1.62488 0.00035 0.00000 0.00651 0.00651 1.63139 D3 0.62037 -0.00010 0.00000 -0.00157 -0.00157 0.61880 D4 -2.91302 -0.00016 0.00000 0.00256 0.00256 -2.91046 D5 -3.06614 0.00006 0.00000 -0.00186 -0.00187 -3.06801 D6 -0.31634 0.00000 0.00000 0.00226 0.00227 -0.31408 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D9 -2.17036 -0.00002 0.00000 -0.00130 -0.00131 -2.17167 D10 -2.09729 0.00003 0.00000 0.00073 0.00073 -2.09656 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01554 0.00001 0.00000 -0.00057 -0.00058 2.01496 D13 2.17036 0.00002 0.00000 0.00130 0.00131 2.17167 D14 -2.01554 -0.00001 0.00000 0.00057 0.00058 -2.01496 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12623 -0.00039 0.00000 -0.00259 -0.00259 1.12364 D17 3.07402 -0.00014 0.00000 -0.00772 -0.00772 3.06630 D18 -0.62144 -0.00010 0.00000 -0.00781 -0.00781 -0.62925 D19 -1.62349 -0.00032 0.00000 -0.00700 -0.00700 -1.63049 D20 0.32430 -0.00007 0.00000 -0.01214 -0.01213 0.31216 D21 2.91202 -0.00004 0.00000 -0.01222 -0.01222 2.89980 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09621 0.00003 0.00000 -0.00356 -0.00356 -2.09977 D24 2.17205 0.00001 0.00000 -0.00376 -0.00376 2.16829 D25 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D26 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09621 -0.00003 0.00000 0.00356 0.00356 2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D31 -1.12623 0.00039 0.00000 0.00259 0.00259 -1.12364 D32 1.62349 0.00032 0.00000 0.00700 0.00700 1.63049 D33 0.62144 0.00010 0.00000 0.00781 0.00781 0.62925 D34 -2.91202 0.00004 0.00000 0.01222 0.01222 -2.89980 D35 -3.07402 0.00014 0.00000 0.00772 0.00772 -3.06630 D36 -0.32430 0.00007 0.00000 0.01214 0.01213 -0.31216 D37 1.12492 -0.00042 0.00000 -0.00238 -0.00238 1.12254 D38 -0.62037 0.00010 0.00000 0.00157 0.00157 -0.61880 D39 3.06614 -0.00006 0.00000 0.00186 0.00187 3.06801 D40 -1.62488 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D41 2.91302 0.00016 0.00000 -0.00256 -0.00256 2.91046 D42 0.31634 0.00000 0.00000 -0.00226 -0.00227 0.31408 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.016616 0.001800 NO RMS Displacement 0.004455 0.001200 NO Predicted change in Energy=-2.888849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554027 0.219040 1.112555 2 6 0 2.016925 0.573331 -0.110552 3 6 0 0.900573 -0.069451 -0.615388 4 6 0 -0.629413 0.419905 0.762924 5 6 0 0.010443 1.215091 1.697018 6 6 0 1.019299 0.709913 2.495138 7 1 0 2.533421 -0.814539 1.404952 8 1 0 3.378988 0.779202 1.511520 9 1 0 2.235764 1.559308 -0.484874 10 1 0 0.464947 0.274229 -1.535124 11 1 0 0.785687 -1.122456 -0.434840 12 1 0 -0.806228 -0.613292 0.999261 13 1 0 -1.360785 0.858178 0.109615 14 1 0 -0.022246 2.281518 1.549290 15 1 0 0.950029 -0.308102 2.831375 16 1 0 1.544987 1.365795 3.163708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382024 0.000000 3 C 2.408926 1.383571 0.000000 4 C 3.208875 2.790986 2.116617 0.000000 5 C 2.793480 2.775812 2.790986 1.383571 0.000000 6 C 2.123177 2.793480 3.208875 2.408926 1.382024 7 H 1.074340 2.118892 2.702429 3.455368 3.251172 8 H 1.074019 2.128078 3.374387 4.093503 3.401691 9 H 2.109358 1.077107 2.110125 3.326331 3.135473 10 H 3.373056 2.127793 1.074151 2.549483 3.396842 11 H 2.705747 2.120567 1.074530 2.411643 3.257292 12 H 3.463657 3.257292 2.411643 1.074530 2.120567 13 H 4.091471 3.396842 2.549483 1.074151 2.127793 14 H 3.328924 3.135473 3.326331 2.110125 1.077107 15 H 2.409362 3.251172 3.455368 2.702429 2.118892 16 H 2.557428 3.401691 4.093503 3.374387 2.128078 6 7 8 9 10 6 C 0.000000 7 H 2.409362 0.000000 8 H 2.557428 1.807305 0.000000 9 H 3.328924 3.048802 2.429221 0.000000 10 H 4.091471 3.756068 4.246018 2.426983 0.000000 11 H 3.463657 2.556212 3.758967 3.049113 1.806718 12 H 2.705747 3.370213 4.440437 4.022010 2.970974 13 H 3.373056 4.431785 4.943382 3.712165 2.525759 14 H 2.109358 4.017193 3.718437 3.123783 3.712165 15 H 1.074340 2.190500 2.970536 4.017193 4.431785 16 H 1.074019 2.970536 2.537199 3.718437 4.943382 11 12 13 14 15 11 H 0.000000 12 H 2.202291 0.000000 13 H 2.970974 1.806718 0.000000 14 H 4.022010 3.049113 2.426983 0.000000 15 H 3.370213 2.556212 3.756068 3.048802 0.000000 16 H 4.440437 3.758967 4.246018 2.429221 1.807305 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 0.372940 1.159176 1.061589 2 6 0 0.372940 -0.183771 1.387906 3 6 0 -0.694073 -1.000545 1.058309 4 6 0 -0.694073 -1.000545 -1.058309 5 6 0 0.372940 -0.183771 -1.387906 6 6 0 0.372940 1.159176 -1.061589 7 1 0 -0.555845 1.698093 1.095250 8 1 0 1.242227 1.754997 1.268600 9 1 0 1.325738 -0.655008 1.561891 10 1 0 -0.635221 -2.053393 1.262880 11 1 0 -1.687742 -0.593848 1.101146 12 1 0 -1.687742 -0.593848 -1.101146 13 1 0 -0.635221 -2.053393 -1.262880 14 1 0 1.325738 -0.655008 -1.561891 15 1 0 -0.555845 1.698093 -1.095250 16 1 0 1.242227 1.754997 -1.268600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430275 3.7927418 2.3975909 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2493896012 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000460 Ang= -0.05 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602722799 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 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 0.002088329 0.000056254 -0.002153604 2 6 -0.000151063 -0.000436176 0.001245224 3 6 0.000085206 0.000387876 -0.001292683 4 6 -0.001091140 0.000764122 -0.000232954 5 6 0.001033282 -0.000814981 0.000178289 6 6 -0.002102623 0.001396703 0.001621879 7 1 -0.000329547 0.000023975 0.000246356 8 1 0.000034238 0.000087646 0.000061665 9 1 -0.000130105 -0.000552957 0.000285495 10 1 0.000119100 -0.000146829 -0.000196451 11 1 -0.000265590 0.000116257 0.000497234 12 1 0.000518914 -0.000134661 -0.000209499 13 1 -0.000239379 -0.000032172 0.000126489 14 1 0.000089804 -0.000623294 0.000087386 15 1 0.000254769 -0.000162915 -0.000280034 16 1 0.000085806 0.000071152 0.000015210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153604 RMS 0.000752414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706302 RMS 0.000358032 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23459 0.00585 0.01328 0.01390 0.01996 Eigenvalues --- 0.02833 0.04028 0.04137 0.05296 0.06221 Eigenvalues --- 0.06253 0.06446 0.06632 0.06649 0.07374 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09751 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16305 0.19256 0.29426 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34597 0.37830 0.38489 0.40684 Eigenvalues --- 0.41515 0.476021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.60672 -0.54932 -0.17427 -0.17427 0.17102 R10 D42 D6 D39 D5 1 0.17102 -0.14359 0.14359 -0.11670 0.11670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.17427 0.00162 -0.23459 2 R2 -0.58348 0.60672 0.00000 0.00585 3 R3 0.00298 0.00313 -0.00031 0.01328 4 R4 0.00406 0.00428 0.00000 0.01390 5 R5 -0.05315 0.17102 0.00000 0.01996 6 R6 -0.00002 -0.02168 0.00046 0.02833 7 R7 0.58238 -0.54932 -0.00018 0.04028 8 R8 -0.00413 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05296 10 R10 -0.05315 0.17102 0.00000 0.06221 11 R11 -0.00304 0.00294 -0.00011 0.06253 12 R12 -0.00413 0.00668 0.00000 0.06446 13 R13 0.05304 -0.17427 0.00005 0.06632 14 R14 -0.00002 -0.02168 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07374 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.11018 -0.10422 -0.00005 0.08209 18 A2 -0.01541 0.02886 0.00000 0.08277 19 A3 -0.04522 0.03533 -0.00034 0.08318 20 A4 0.00035 -0.04686 0.00000 0.08658 21 A5 0.04287 0.00541 0.00004 0.09751 22 A6 -0.02152 0.01299 -0.00019 0.10034 23 A7 -0.00003 0.05519 0.00000 0.14885 24 A8 -0.00675 -0.02563 -0.00003 0.14886 25 A9 0.00668 -0.01854 0.00000 0.16008 26 A10 -0.10952 0.09122 -0.00023 0.16305 27 A11 0.04525 -0.04586 0.00000 0.19256 28 A12 0.01635 -0.01227 0.00163 0.29426 29 A13 -0.04329 0.02285 0.00006 0.34423 30 A14 -0.00086 0.02099 0.00000 0.34437 31 A15 0.02194 -0.01427 0.00000 0.34437 32 A16 -0.10952 0.09122 0.00000 0.34439 33 A17 -0.00086 0.02099 0.00000 0.34441 34 A18 -0.04329 0.02285 0.00000 0.34441 35 A19 0.01635 -0.01227 -0.00001 0.34448 36 A20 0.04525 -0.04586 0.00011 0.34477 37 A21 0.02194 -0.01427 0.00000 0.34597 38 A22 -0.00003 0.05519 -0.00176 0.37830 39 A23 0.00668 -0.01854 0.00000 0.38489 40 A24 -0.00675 -0.02563 0.00000 0.40684 41 A25 0.11018 -0.10422 0.00001 0.41515 42 A26 0.00035 -0.04686 -0.00151 0.47602 43 A27 0.04287 0.00541 0.000001000.00000 44 A28 -0.01541 0.02886 0.000001000.00000 45 A29 -0.04522 0.03533 0.000001000.00000 46 A30 -0.02152 0.01299 0.000001000.00000 47 D1 -0.05516 0.06704 0.000001000.00000 48 D2 -0.05404 0.09393 0.000001000.00000 49 D3 0.00579 -0.04111 0.000001000.00000 50 D4 0.00691 -0.01422 0.000001000.00000 51 D5 -0.16447 0.11670 0.000001000.00000 52 D6 -0.16336 0.14359 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00354 -0.00235 0.000001000.00000 55 D9 -0.01298 0.00079 0.000001000.00000 56 D10 -0.00354 0.00235 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01652 0.00314 0.000001000.00000 59 D13 0.01298 -0.00079 0.000001000.00000 60 D14 0.01652 -0.00314 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05653 0.03223 0.000001000.00000 63 D17 -0.16532 0.10245 0.000001000.00000 64 D18 0.00469 -0.04340 0.000001000.00000 65 D19 -0.05479 0.00689 0.000001000.00000 66 D20 -0.16357 0.07710 0.000001000.00000 67 D21 0.00643 -0.06875 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00391 -0.01090 0.000001000.00000 70 D24 -0.01253 -0.00426 0.000001000.00000 71 D25 0.01253 0.00426 0.000001000.00000 72 D26 0.01644 -0.00664 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00391 0.01090 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01644 0.00664 0.000001000.00000 77 D31 0.05653 -0.03223 0.000001000.00000 78 D32 0.05479 -0.00689 0.000001000.00000 79 D33 -0.00469 0.04340 0.000001000.00000 80 D34 -0.00643 0.06875 0.000001000.00000 81 D35 0.16532 -0.10245 0.000001000.00000 82 D36 0.16357 -0.07710 0.000001000.00000 83 D37 0.05516 -0.06704 0.000001000.00000 84 D38 -0.00579 0.04111 0.000001000.00000 85 D39 0.16447 -0.11670 0.000001000.00000 86 D40 0.05404 -0.09393 0.000001000.00000 87 D41 -0.00691 0.01422 0.000001000.00000 88 D42 0.16336 -0.14359 0.000001000.00000 RFO step: Lambda0=1.122311138D-05 Lambda=-4.07183344D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208566 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R2 4.01222 0.00171 0.00000 0.00216 0.00216 4.01439 R3 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R4 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 R5 2.61457 0.00032 0.00000 -0.00092 -0.00092 2.61365 R6 2.03544 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 3.99983 0.00030 0.00000 0.01258 0.01258 4.01241 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61457 0.00032 0.00000 -0.00092 -0.00092 2.61365 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R14 2.03544 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00174 1.80742 A2 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A3 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A4 1.60213 -0.00031 0.00000 -0.00306 -0.00307 1.59907 A5 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A6 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 A7 2.11460 0.00120 0.00000 0.00414 0.00413 2.11874 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05224 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81133 -0.00012 0.00000 -0.00364 -0.00364 1.80770 A11 2.08404 0.00005 0.00000 0.00132 0.00130 2.08534 A12 2.07172 0.00001 0.00000 0.00175 0.00174 2.07346 A13 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A14 1.61067 -0.00038 0.00000 -0.00165 -0.00165 1.60902 A15 1.99770 0.00005 0.00000 0.00125 0.00124 1.99894 A16 1.81133 -0.00012 0.00000 -0.00364 -0.00364 1.80770 A17 1.61067 -0.00038 0.00000 -0.00165 -0.00165 1.60902 A18 1.76242 0.00029 0.00000 -0.00271 -0.00271 1.75970 A19 2.07172 0.00001 0.00000 0.00175 0.00174 2.07346 A20 2.08404 0.00005 0.00000 0.00132 0.00130 2.08534 A21 1.99770 0.00005 0.00000 0.00125 0.00124 1.99894 A22 2.11460 0.00120 0.00000 0.00414 0.00413 2.11874 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05224 A25 1.80916 -0.00031 0.00000 -0.00175 -0.00174 1.80742 A26 1.60213 -0.00031 0.00000 -0.00306 -0.00307 1.59907 A27 1.76475 0.00026 0.00000 0.00061 0.00061 1.76536 A28 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A29 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A30 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 D1 -1.12254 0.00028 0.00000 -0.00378 -0.00378 -1.12632 D2 1.63139 0.00031 0.00000 0.00440 0.00440 1.63579 D3 0.61880 -0.00024 0.00000 -0.00835 -0.00835 0.61045 D4 -2.91046 -0.00020 0.00000 -0.00018 -0.00017 -2.91063 D5 -3.06801 0.00015 0.00000 -0.00391 -0.00391 -3.07192 D6 -0.31408 0.00018 0.00000 0.00426 0.00427 -0.30981 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09656 -0.00004 0.00000 -0.00087 -0.00087 2.09569 D9 -2.17167 -0.00005 0.00000 -0.00094 -0.00094 -2.17260 D10 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D13 2.17167 0.00005 0.00000 0.00094 0.00094 2.17260 D14 -2.01496 0.00001 0.00000 0.00007 0.00007 -2.01489 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12364 -0.00018 0.00000 0.00281 0.00282 1.12646 D17 3.06630 0.00012 0.00000 -0.00248 -0.00248 3.06382 D18 -0.62925 0.00034 0.00000 0.00636 0.00637 -0.62288 D19 -1.63049 -0.00021 0.00000 -0.00552 -0.00551 -1.63601 D20 0.31216 0.00009 0.00000 -0.01081 -0.01081 0.30135 D21 2.89980 0.00031 0.00000 -0.00197 -0.00196 2.89784 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 D24 2.16829 0.00013 0.00000 -0.00117 -0.00116 2.16713 D25 -2.16829 -0.00013 0.00000 0.00117 0.00116 -2.16713 D26 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09977 -0.00013 0.00000 0.00064 0.00064 2.10041 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D31 -1.12364 0.00018 0.00000 -0.00281 -0.00282 -1.12646 D32 1.63049 0.00021 0.00000 0.00552 0.00551 1.63601 D33 0.62925 -0.00034 0.00000 -0.00636 -0.00637 0.62288 D34 -2.89980 -0.00031 0.00000 0.00197 0.00196 -2.89784 D35 -3.06630 -0.00012 0.00000 0.00248 0.00248 -3.06382 D36 -0.31216 -0.00009 0.00000 0.01081 0.01081 -0.30135 D37 1.12254 -0.00028 0.00000 0.00378 0.00378 1.12632 D38 -0.61880 0.00024 0.00000 0.00835 0.00835 -0.61045 D39 3.06801 -0.00015 0.00000 0.00391 0.00391 3.07192 D40 -1.63139 -0.00031 0.00000 -0.00440 -0.00440 -1.63579 D41 2.91046 0.00020 0.00000 0.00018 0.00017 2.91063 D42 0.31408 -0.00018 0.00000 -0.00426 -0.00427 0.30981 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.006570 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-1.477602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555585 0.219478 1.113250 2 6 0 2.015605 0.572909 -0.109296 3 6 0 0.902188 -0.070646 -0.618282 4 6 0 -0.632610 0.420249 0.764364 5 6 0 0.011543 1.213895 1.696094 6 6 0 1.020029 0.710615 2.496578 7 1 0 2.532963 -0.813366 1.408206 8 1 0 3.380879 0.779817 1.511510 9 1 0 2.236147 1.557145 -0.485926 10 1 0 0.464982 0.275690 -1.536336 11 1 0 0.785041 -1.123341 -0.437631 12 1 0 -0.809122 -0.613458 0.998496 13 1 0 -1.361440 0.859859 0.109024 14 1 0 -0.023976 2.280031 1.550141 15 1 0 0.953506 -0.308187 2.831085 16 1 0 1.545098 1.366980 3.165302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382429 0.000000 3 C 2.411659 1.383087 0.000000 4 C 3.213505 2.792782 2.123274 0.000000 5 C 2.792976 2.772465 2.792782 1.383087 0.000000 6 C 2.124322 2.792976 3.213505 2.411659 1.382429 7 H 1.074373 2.119488 2.705128 3.457917 3.248111 8 H 1.074105 2.129271 3.376865 4.098245 3.402193 9 H 2.109207 1.076666 2.108713 3.329493 3.134947 10 H 3.375512 2.128195 1.074207 2.553199 3.396239 11 H 2.709837 2.121168 1.074488 2.416029 3.257876 12 H 3.468170 3.257876 2.416029 1.074488 2.121168 13 H 4.094098 3.396239 2.553199 1.074207 2.128195 14 H 3.330298 3.134947 3.329493 2.108713 1.076666 15 H 2.407497 3.248111 3.457917 2.705128 2.119488 16 H 2.559055 3.402193 4.098245 3.376865 2.129271 6 7 8 9 10 6 C 0.000000 7 H 2.407497 0.000000 8 H 2.559055 1.807724 0.000000 9 H 3.330298 3.048796 2.429897 0.000000 10 H 4.094098 3.759377 4.248054 2.425390 0.000000 11 H 3.468170 2.560944 3.762916 3.048450 1.807451 12 H 2.709837 3.373035 4.445280 4.023517 2.973095 13 H 3.375512 4.433275 4.946005 3.712520 2.526713 14 H 2.109207 4.015867 3.720910 3.126706 3.712520 15 H 1.074373 2.185057 2.969372 4.015867 4.433275 16 H 1.074105 2.969372 2.539662 3.720910 4.946005 11 12 13 14 15 11 H 0.000000 12 H 2.205402 0.000000 13 H 2.973095 1.807451 0.000000 14 H 4.023517 3.048450 2.425390 0.000000 15 H 3.373035 2.560944 3.759377 3.048796 0.000000 16 H 4.445280 3.762916 4.248054 2.429897 1.807724 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 0.372523 1.160806 1.062161 2 6 0 0.372523 -0.183101 1.386232 3 6 0 -0.693367 -1.002519 1.061637 4 6 0 -0.693367 -1.002519 -1.061637 5 6 0 0.372523 -0.183101 -1.386232 6 6 0 0.372523 1.160806 -1.062161 7 1 0 -0.556842 1.698985 1.092529 8 1 0 1.241217 1.757418 1.269831 9 1 0 1.324789 -0.653237 1.563353 10 1 0 -0.631075 -2.055775 1.263357 11 1 0 -1.688158 -0.598503 1.102701 12 1 0 -1.688158 -0.598503 -1.102701 13 1 0 -0.631075 -2.055775 -1.263357 14 1 0 1.324789 -0.653237 -1.563353 15 1 0 -0.556842 1.698985 -1.092529 16 1 0 1.241217 1.757418 -1.269831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358826 3.7906024 2.3941846 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1582270413 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000619 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602740376 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 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 0.001022704 -0.000006045 -0.001686520 2 6 0.000328536 -0.000968657 0.000240186 3 6 0.000605473 0.000524287 -0.000745625 4 6 -0.000553956 0.000895123 0.000298864 5 6 -0.000112436 -0.000827614 0.000637443 6 6 -0.001635764 0.000844249 0.000708401 7 1 -0.000052162 0.000012092 0.000019660 8 1 -0.000045663 0.000070059 -0.000112926 9 1 -0.000177263 -0.000130737 0.000372571 10 1 0.000325982 -0.000201132 -0.000162782 11 1 -0.000328162 0.000162974 0.000562483 12 1 0.000598771 -0.000133500 -0.000272560 13 1 -0.000235143 -0.000021660 0.000342716 14 1 0.000315024 -0.000288192 -0.000070913 15 1 0.000024898 -0.000012555 -0.000049761 16 1 -0.000080838 0.000081310 -0.000081238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686520 RMS 0.000541058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585899 RMS 0.000298760 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22799 0.00585 0.00817 0.01394 0.01874 Eigenvalues --- 0.01989 0.04099 0.04115 0.05289 0.06233 Eigenvalues --- 0.06248 0.06436 0.06631 0.06846 0.07366 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09716 0.10054 0.14933 0.14943 0.15965 Eigenvalues --- 0.17055 0.19256 0.28360 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34597 0.37219 0.38485 0.40689 Eigenvalues --- 0.41557 0.471761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.64540 -0.50232 -0.17485 -0.17485 0.16987 R10 D42 D6 A25 A1 1 0.16987 -0.15389 0.15389 -0.11704 -0.11704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.17485 0.00095 -0.22799 2 R2 -0.58269 0.64540 0.00000 0.00585 3 R3 0.00303 0.00245 0.00049 0.00817 4 R4 0.00411 0.00376 0.00000 0.01394 5 R5 -0.05306 0.16987 0.00044 0.01874 6 R6 0.00001 -0.02097 0.00000 0.01989 7 R7 0.58327 -0.50232 -0.00009 0.04099 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00299 0.00240 0.00000 0.05289 10 R10 -0.05306 0.16987 0.00000 0.06233 11 R11 -0.00299 0.00240 0.00007 0.06248 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05313 -0.17485 0.00000 0.06631 14 R14 0.00001 -0.02097 0.00020 0.06846 15 R15 0.00303 0.00245 -0.00011 0.07366 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 0.10965 -0.11704 -0.00017 0.08200 18 A2 -0.01507 0.03182 0.00000 0.08273 19 A3 -0.04505 0.04164 -0.00029 0.08338 20 A4 0.00073 -0.05823 0.00000 0.08659 21 A5 0.04292 -0.00011 0.00008 0.09716 22 A6 -0.02130 0.01855 0.00009 0.10054 23 A7 0.00009 0.06015 0.00000 0.14933 24 A8 -0.00677 -0.02316 -0.00004 0.14943 25 A9 0.00675 -0.01837 0.00000 0.15965 26 A10 -0.11005 0.07705 -0.00093 0.17055 27 A11 0.04467 -0.04233 0.00000 0.19256 28 A12 0.01585 -0.00235 0.00109 0.28360 29 A13 -0.04325 0.00490 -0.00003 0.34424 30 A14 -0.00014 0.01890 0.00000 0.34437 31 A15 0.02160 -0.00818 0.00000 0.34437 32 A16 -0.11005 0.07705 0.00001 0.34439 33 A17 -0.00014 0.01890 0.00000 0.34441 34 A18 -0.04325 0.00490 0.00000 0.34441 35 A19 0.01585 -0.00235 0.00004 0.34451 36 A20 0.04467 -0.04233 -0.00008 0.34487 37 A21 0.02160 -0.00818 0.00000 0.34597 38 A22 0.00009 0.06015 -0.00069 0.37219 39 A23 0.00675 -0.01837 0.00000 0.38485 40 A24 -0.00677 -0.02316 0.00000 0.40689 41 A25 0.10965 -0.11704 -0.00026 0.41557 42 A26 0.00073 -0.05823 -0.00193 0.47176 43 A27 0.04292 -0.00011 0.000001000.00000 44 A28 -0.01507 0.03182 0.000001000.00000 45 A29 -0.04505 0.04164 0.000001000.00000 46 A30 -0.02130 0.01855 0.000001000.00000 47 D1 -0.05602 0.04096 0.000001000.00000 48 D2 -0.05443 0.09118 0.000001000.00000 49 D3 0.00510 -0.08728 0.000001000.00000 50 D4 0.00670 -0.03706 0.000001000.00000 51 D5 -0.16529 0.10367 0.000001000.00000 52 D6 -0.16370 0.15389 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00339 -0.00416 0.000001000.00000 55 D9 -0.01294 0.00139 0.000001000.00000 56 D10 -0.00339 0.00416 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01634 0.00555 0.000001000.00000 59 D13 0.01294 -0.00139 0.000001000.00000 60 D14 0.01634 -0.00555 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05531 0.05738 0.000001000.00000 63 D17 -0.16468 0.09713 0.000001000.00000 64 D18 0.00567 -0.01074 0.000001000.00000 65 D19 -0.05409 0.00823 0.000001000.00000 66 D20 -0.16346 0.04798 0.000001000.00000 67 D21 0.00689 -0.05989 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00390 -0.01755 0.000001000.00000 70 D24 -0.01247 -0.01416 0.000001000.00000 71 D25 0.01247 0.01416 0.000001000.00000 72 D26 0.01638 -0.00340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00390 0.01755 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01638 0.00340 0.000001000.00000 77 D31 0.05531 -0.05738 0.000001000.00000 78 D32 0.05409 -0.00823 0.000001000.00000 79 D33 -0.00567 0.01074 0.000001000.00000 80 D34 -0.00689 0.05989 0.000001000.00000 81 D35 0.16468 -0.09713 0.000001000.00000 82 D36 0.16346 -0.04798 0.000001000.00000 83 D37 0.05602 -0.04096 0.000001000.00000 84 D38 -0.00510 0.08728 0.000001000.00000 85 D39 0.16529 -0.10367 0.000001000.00000 86 D40 0.05443 -0.09118 0.000001000.00000 87 D41 -0.00670 0.03706 0.000001000.00000 88 D42 0.16370 -0.15389 0.000001000.00000 RFO step: Lambda0=3.974042132D-06 Lambda=-6.01761245D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431003 RMS(Int)= 0.00002631 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 ClnCor: largest displacement from symmetrization is 7.54D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R2 4.01439 0.00159 0.00000 0.01916 0.01916 4.03355 R3 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R4 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02930 R5 2.61365 -0.00041 0.00000 -0.00391 -0.00391 2.60974 R6 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R7 4.01241 0.00074 0.00000 0.03328 0.03327 4.04568 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02930 R9 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R10 2.61365 -0.00041 0.00000 -0.00391 -0.00391 2.60974 R11 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02930 R13 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61087 R14 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R15 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02930 A1 1.80742 -0.00001 0.00000 -0.00183 -0.00182 1.80560 A2 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A3 2.08823 -0.00009 0.00000 0.00018 0.00017 2.08840 A4 1.59907 -0.00019 0.00000 -0.00334 -0.00335 1.59572 A5 1.76536 0.00020 0.00000 -0.00029 -0.00029 1.76507 A6 1.99973 0.00006 0.00000 0.00188 0.00188 2.00161 A7 2.11874 0.00037 0.00000 0.00021 0.00018 2.11892 A8 2.05224 -0.00026 0.00000 0.00179 0.00176 2.05399 A9 2.05051 -0.00016 0.00000 0.00256 0.00253 2.05304 A10 1.80770 0.00011 0.00000 -0.00439 -0.00439 1.80331 A11 2.08534 -0.00007 0.00000 0.00096 0.00090 2.08624 A12 2.07346 0.00003 0.00000 0.00494 0.00487 2.07833 A13 1.75970 0.00031 0.00000 -0.00587 -0.00587 1.75384 A14 1.60902 -0.00052 0.00000 -0.00896 -0.00895 1.60007 A15 1.99894 0.00009 0.00000 0.00424 0.00417 2.00311 A16 1.80770 0.00011 0.00000 -0.00439 -0.00439 1.80331 A17 1.60902 -0.00052 0.00000 -0.00896 -0.00895 1.60007 A18 1.75970 0.00031 0.00000 -0.00587 -0.00587 1.75384 A19 2.07346 0.00003 0.00000 0.00494 0.00487 2.07833 A20 2.08534 -0.00007 0.00000 0.00096 0.00090 2.08624 A21 1.99894 0.00009 0.00000 0.00424 0.00417 2.00311 A22 2.11874 0.00037 0.00000 0.00021 0.00018 2.11892 A23 2.05051 -0.00016 0.00000 0.00256 0.00253 2.05304 A24 2.05224 -0.00026 0.00000 0.00179 0.00176 2.05399 A25 1.80742 -0.00001 0.00000 -0.00183 -0.00182 1.80560 A26 1.59907 -0.00019 0.00000 -0.00334 -0.00335 1.59572 A27 1.76536 0.00020 0.00000 -0.00029 -0.00029 1.76507 A28 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A29 2.08823 -0.00009 0.00000 0.00018 0.00017 2.08840 A30 1.99973 0.00006 0.00000 0.00188 0.00188 2.00161 D1 -1.12632 0.00035 0.00000 -0.00702 -0.00702 -1.13334 D2 1.63579 0.00019 0.00000 0.00696 0.00696 1.64275 D3 0.61045 0.00013 0.00000 -0.01182 -0.01182 0.59863 D4 -2.91063 -0.00003 0.00000 0.00217 0.00217 -2.90846 D5 -3.07192 0.00015 0.00000 -0.00546 -0.00546 -3.07738 D6 -0.30981 0.00000 0.00000 0.00853 0.00853 -0.30128 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09569 -0.00002 0.00000 -0.00046 -0.00046 2.09524 D9 -2.17260 0.00002 0.00000 0.00067 0.00067 -2.17194 D10 -2.09569 0.00002 0.00000 0.00046 0.00046 -2.09524 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01489 0.00004 0.00000 0.00112 0.00112 2.01601 D13 2.17260 -0.00002 0.00000 -0.00067 -0.00067 2.17194 D14 -2.01489 -0.00004 0.00000 -0.00112 -0.00112 -2.01601 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12646 -0.00028 0.00000 0.00573 0.00572 1.13218 D17 3.06382 0.00015 0.00000 -0.00418 -0.00419 3.05963 D18 -0.62288 0.00026 0.00000 0.01735 0.01738 -0.60550 D19 -1.63601 -0.00011 0.00000 -0.00809 -0.00810 -1.64410 D20 0.30135 0.00032 0.00000 -0.01799 -0.01801 0.28334 D21 2.89784 0.00043 0.00000 0.00354 0.00356 2.90140 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10041 0.00011 0.00000 -0.00164 -0.00164 -2.10205 D24 2.16713 0.00010 0.00000 -0.00315 -0.00316 2.16397 D25 -2.16713 -0.00010 0.00000 0.00315 0.00316 -2.16397 D26 2.01565 0.00001 0.00000 0.00151 0.00151 2.01717 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10041 -0.00011 0.00000 0.00164 0.00164 2.10205 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01565 -0.00001 0.00000 -0.00151 -0.00151 -2.01717 D31 -1.12646 0.00028 0.00000 -0.00573 -0.00572 -1.13218 D32 1.63601 0.00011 0.00000 0.00809 0.00810 1.64410 D33 0.62288 -0.00026 0.00000 -0.01735 -0.01738 0.60550 D34 -2.89784 -0.00043 0.00000 -0.00354 -0.00356 -2.90140 D35 -3.06382 -0.00015 0.00000 0.00418 0.00419 -3.05963 D36 -0.30135 -0.00032 0.00000 0.01799 0.01801 -0.28334 D37 1.12632 -0.00035 0.00000 0.00702 0.00702 1.13334 D38 -0.61045 -0.00013 0.00000 0.01182 0.01182 -0.59863 D39 3.07192 -0.00015 0.00000 0.00546 0.00546 3.07738 D40 -1.63579 -0.00019 0.00000 -0.00696 -0.00696 -1.64275 D41 2.91063 0.00003 0.00000 -0.00217 -0.00217 2.90846 D42 0.30981 0.00000 0.00000 -0.00853 -0.00853 0.30128 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.013792 0.001800 NO RMS Displacement 0.004314 0.001200 NO Predicted change in Energy=-2.822067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558627 0.218291 1.109262 2 6 0 2.017329 0.573408 -0.111288 3 6 0 0.909486 -0.073362 -0.622736 4 6 0 -0.638039 0.421604 0.771376 5 6 0 0.009758 1.215517 1.697264 6 6 0 1.015742 0.711773 2.499194 7 1 0 2.532384 -0.814027 1.405533 8 1 0 3.383622 0.778397 1.507812 9 1 0 2.242101 1.555457 -0.491575 10 1 0 0.467858 0.275931 -1.537142 11 1 0 0.785551 -1.123948 -0.435604 12 1 0 -0.807440 -0.614440 0.999466 13 1 0 -1.362248 0.861278 0.111537 14 1 0 -0.030127 2.282215 1.555397 15 1 0 0.950794 -0.308166 2.830332 16 1 0 1.541019 1.367742 3.167750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381613 0.000000 3 C 2.409263 1.381017 0.000000 4 C 3.220897 2.802342 2.140881 0.000000 5 C 2.799454 2.777320 2.802342 1.381017 0.000000 6 C 2.134463 2.799454 3.220897 2.409263 1.381613 7 H 1.074312 2.119198 2.701159 3.461289 3.250815 8 H 1.073861 2.128441 3.374327 4.104071 3.407334 9 H 2.109711 1.076830 2.108582 3.343034 3.144827 10 H 3.373143 2.126596 1.073862 2.563881 3.399126 11 H 2.707769 2.122139 1.074295 2.423250 3.259460 12 H 3.469280 3.259460 2.423250 1.074295 2.122139 13 H 4.096602 3.399126 2.563881 1.073862 2.126596 14 H 3.340728 3.144827 3.343034 2.108582 1.076830 15 H 2.413372 3.250815 3.461289 2.701159 2.119198 16 H 2.567905 3.407334 4.104071 3.374327 2.128441 6 7 8 9 10 6 C 0.000000 7 H 2.413372 0.000000 8 H 2.567905 1.808558 0.000000 9 H 3.340728 3.049219 2.429906 0.000000 10 H 4.096602 3.756276 4.245692 2.424528 0.000000 11 H 3.469280 2.556807 3.761084 3.050227 1.809413 12 H 2.707769 3.370334 4.445606 4.028816 2.975488 13 H 3.373143 4.432745 4.947700 3.719807 2.531810 14 H 2.109711 4.021895 3.730605 3.143452 3.719807 15 H 1.074312 2.188007 2.974614 4.021895 4.432745 16 H 1.073861 2.974614 2.549100 3.730605 4.947700 11 12 13 14 15 11 H 0.000000 12 H 2.203780 0.000000 13 H 2.975488 1.809413 0.000000 14 H 4.028816 3.050227 2.424528 0.000000 15 H 3.370334 2.556807 3.756276 3.049219 0.000000 16 H 4.445606 3.761084 4.245692 2.429906 1.808558 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 -0.179350 1.204846 1.067232 2 6 0 0.416139 0.000300 1.388660 3 6 0 -0.179350 -1.204414 1.070441 4 6 0 -0.179350 -1.204414 -1.070441 5 6 0 0.416139 0.000300 -1.388660 6 6 0 -0.179350 1.204846 -1.067232 7 1 0 -1.251038 1.274938 1.094004 8 1 0 0.335506 2.124151 1.274550 9 1 0 1.477293 -0.000103 1.571726 10 1 0 0.343988 -2.121524 1.265905 11 1 0 -1.250388 -1.281857 1.101890 12 1 0 -1.250388 -1.281857 -1.101890 13 1 0 0.343988 -2.121524 -1.265905 14 1 0 1.477293 -0.000103 -1.571726 15 1 0 -1.251038 1.274938 -1.094004 16 1 0 0.335506 2.124151 -1.274550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417331 3.7623532 2.3853252 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9408793020 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973891 0.000000 0.000000 -0.227014 Ang= -26.24 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602761727 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 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 0.000318419 0.000386028 0.000779131 2 6 0.000030179 -0.001242965 -0.000866325 3 6 0.000146295 0.001177910 -0.000868839 4 6 -0.000430817 0.001362496 -0.000348939 5 6 -0.001232376 -0.000839145 0.000271068 6 6 0.000848178 0.000216588 0.000301890 7 1 0.000145766 0.000018672 -0.000050941 8 1 0.000117579 -0.000006395 0.000032923 9 1 -0.000495048 -0.000208607 0.000586346 10 1 0.000302387 -0.000506154 -0.000450965 11 1 -0.000129711 0.000242102 0.000446013 12 1 0.000506640 0.000038570 -0.000127254 13 1 -0.000607331 -0.000215187 0.000368569 14 1 0.000504551 -0.000528322 -0.000314158 15 1 -0.000048277 0.000080735 0.000123865 16 1 0.000023564 0.000023675 0.000117618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362496 RMS 0.000532858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089123 RMS 0.000314635 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22615 0.00584 0.01021 0.01400 0.01447 Eigenvalues --- 0.01979 0.04094 0.04467 0.05272 0.06256 Eigenvalues --- 0.06272 0.06418 0.06597 0.06763 0.07346 Eigenvalues --- 0.07867 0.08204 0.08277 0.08288 0.08666 Eigenvalues --- 0.09700 0.10056 0.14997 0.15011 0.15911 Eigenvalues --- 0.17263 0.19220 0.28446 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34597 0.37278 0.38513 0.40691 Eigenvalues --- 0.41798 0.472181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.63202 -0.52378 -0.17378 -0.17378 0.17204 R10 D42 D6 A25 A1 1 0.17204 -0.14065 0.14065 -0.11936 -0.11936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.17378 -0.00056 -0.22615 2 R2 -0.58138 0.63202 0.00000 0.00584 3 R3 0.00310 0.00237 -0.00003 0.01021 4 R4 0.00418 0.00371 0.00000 0.01400 5 R5 -0.05298 0.17204 0.00030 0.01447 6 R6 0.00007 -0.02010 0.00000 0.01979 7 R7 0.58425 -0.52378 0.00000 0.04094 8 R8 -0.00401 0.00645 0.00041 0.04467 9 R9 -0.00293 0.00254 0.00000 0.05272 10 R10 -0.05298 0.17204 0.00000 0.06256 11 R11 -0.00293 0.00254 -0.00009 0.06272 12 R12 -0.00401 0.00645 0.00000 0.06418 13 R13 0.05331 -0.17378 0.00000 0.06597 14 R14 0.00007 -0.02010 -0.00025 0.06763 15 R15 0.00310 0.00237 -0.00013 0.07346 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 0.10898 -0.11936 -0.00023 0.08204 18 A2 -0.01470 0.03079 0.00000 0.08277 19 A3 -0.04472 0.04246 0.00012 0.08288 20 A4 0.00149 -0.05230 0.00000 0.08666 21 A5 0.04290 -0.00504 -0.00008 0.09700 22 A6 -0.02106 0.01855 0.00000 0.10056 23 A7 0.00025 0.05484 0.00000 0.14997 24 A8 -0.00691 -0.02397 0.00006 0.15011 25 A9 0.00694 -0.01805 0.00000 0.15911 26 A10 -0.11084 0.07669 -0.00044 0.17263 27 A11 0.04347 -0.03832 0.00000 0.19220 28 A12 0.01454 -0.00481 0.00174 0.28446 29 A13 -0.04297 0.00594 -0.00004 0.34424 30 A14 0.00082 0.01834 0.00000 0.34437 31 A15 0.02072 -0.00794 0.00000 0.34437 32 A16 -0.11084 0.07669 0.00003 0.34440 33 A17 0.00082 0.01834 0.00000 0.34441 34 A18 -0.04297 0.00594 0.00000 0.34441 35 A19 0.01454 -0.00481 -0.00023 0.34461 36 A20 0.04347 -0.03832 0.00006 0.34489 37 A21 0.02072 -0.00794 0.00000 0.34597 38 A22 0.00025 0.05484 -0.00133 0.37278 39 A23 0.00694 -0.01805 0.00000 0.38513 40 A24 -0.00691 -0.02397 0.00000 0.40691 41 A25 0.10898 -0.11936 0.00155 0.41798 42 A26 0.00149 -0.05230 -0.00069 0.47218 43 A27 0.04290 -0.00504 0.000001000.00000 44 A28 -0.01470 0.03079 0.000001000.00000 45 A29 -0.04472 0.04246 0.000001000.00000 46 A30 -0.02106 0.01855 0.000001000.00000 47 D1 -0.05767 0.03558 0.000001000.00000 48 D2 -0.05542 0.07058 0.000001000.00000 49 D3 0.00404 -0.08733 0.000001000.00000 50 D4 0.00630 -0.05233 0.000001000.00000 51 D5 -0.16654 0.10566 0.000001000.00000 52 D6 -0.16428 0.14065 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00333 -0.00309 0.000001000.00000 55 D9 -0.01273 0.00332 0.000001000.00000 56 D10 -0.00333 0.00309 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01606 0.00640 0.000001000.00000 59 D13 0.01273 -0.00332 0.000001000.00000 60 D14 0.01606 -0.00640 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05403 0.06411 0.000001000.00000 63 D17 -0.16391 0.10683 0.000001000.00000 64 D18 0.00707 -0.00246 0.000001000.00000 65 D19 -0.05351 0.03033 0.000001000.00000 66 D20 -0.16339 0.07305 0.000001000.00000 67 D21 0.00759 -0.03623 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00380 -0.01362 0.000001000.00000 70 D24 -0.01240 -0.01023 0.000001000.00000 71 D25 0.01240 0.01023 0.000001000.00000 72 D26 0.01620 -0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00380 0.01362 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01620 0.00339 0.000001000.00000 77 D31 0.05403 -0.06411 0.000001000.00000 78 D32 0.05351 -0.03033 0.000001000.00000 79 D33 -0.00707 0.00246 0.000001000.00000 80 D34 -0.00759 0.03623 0.000001000.00000 81 D35 0.16391 -0.10683 0.000001000.00000 82 D36 0.16339 -0.07305 0.000001000.00000 83 D37 0.05767 -0.03558 0.000001000.00000 84 D38 -0.00404 0.08733 0.000001000.00000 85 D39 0.16654 -0.10566 0.000001000.00000 86 D40 0.05542 -0.07058 0.000001000.00000 87 D41 -0.00630 0.05233 0.000001000.00000 88 D42 0.16428 -0.14065 0.000001000.00000 RFO step: Lambda0=1.392486271D-06 Lambda=-3.58708943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259262 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 0.00078 0.00000 0.00103 0.00103 2.61190 R2 4.03355 -0.00009 0.00000 0.00285 0.00285 4.03640 R3 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R4 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 R5 2.60974 -0.00020 0.00000 0.00013 0.00013 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04568 0.00070 0.00000 0.00304 0.00304 4.04872 R8 2.02930 0.00010 0.00000 0.00016 0.00016 2.02946 R9 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02975 R10 2.60974 -0.00020 0.00000 0.00013 0.00013 2.60987 R11 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02975 R12 2.02930 0.00010 0.00000 0.00016 0.00016 2.02946 R13 2.61087 0.00078 0.00000 0.00103 0.00103 2.61190 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 A1 1.80560 -0.00012 0.00000 -0.00211 -0.00211 1.80349 A2 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A3 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A4 1.59572 0.00003 0.00000 0.00075 0.00075 1.59647 A5 1.76507 0.00015 0.00000 -0.00205 -0.00205 1.76302 A6 2.00161 -0.00005 0.00000 0.00042 0.00042 2.00203 A7 2.11892 0.00109 0.00000 0.00287 0.00287 2.12178 A8 2.05399 -0.00054 0.00000 -0.00176 -0.00176 2.05223 A9 2.05304 -0.00058 0.00000 -0.00142 -0.00142 2.05162 A10 1.80331 -0.00018 0.00000 -0.00206 -0.00206 1.80125 A11 2.08624 0.00013 0.00000 0.00211 0.00211 2.08836 A12 2.07833 -0.00013 0.00000 -0.00114 -0.00114 2.07719 A13 1.75384 0.00050 0.00000 0.00198 0.00198 1.75582 A14 1.60007 -0.00027 0.00000 -0.00211 -0.00211 1.59797 A15 2.00311 -0.00003 0.00000 0.00003 0.00004 2.00314 A16 1.80331 -0.00018 0.00000 -0.00206 -0.00206 1.80125 A17 1.60007 -0.00027 0.00000 -0.00211 -0.00211 1.59797 A18 1.75384 0.00050 0.00000 0.00198 0.00198 1.75582 A19 2.07833 -0.00013 0.00000 -0.00114 -0.00114 2.07719 A20 2.08624 0.00013 0.00000 0.00211 0.00211 2.08836 A21 2.00311 -0.00003 0.00000 0.00003 0.00004 2.00314 A22 2.11892 0.00109 0.00000 0.00287 0.00287 2.12178 A23 2.05304 -0.00058 0.00000 -0.00142 -0.00142 2.05162 A24 2.05399 -0.00054 0.00000 -0.00176 -0.00176 2.05223 A25 1.80560 -0.00012 0.00000 -0.00211 -0.00211 1.80349 A26 1.59572 0.00003 0.00000 0.00075 0.00075 1.59647 A27 1.76507 0.00015 0.00000 -0.00205 -0.00205 1.76302 A28 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A29 2.08840 0.00002 0.00000 0.00086 0.00085 2.08925 A30 2.00161 -0.00005 0.00000 0.00042 0.00042 2.00203 D1 -1.13334 0.00027 0.00000 -0.00275 -0.00275 -1.13609 D2 1.64275 0.00002 0.00000 -0.00403 -0.00403 1.63872 D3 0.59863 0.00023 0.00000 -0.00293 -0.00294 0.59570 D4 -2.90846 -0.00002 0.00000 -0.00421 -0.00422 -2.91268 D5 -3.07738 0.00015 0.00000 0.00088 0.00088 -3.07649 D6 -0.30128 -0.00010 0.00000 -0.00040 -0.00040 -0.30168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09524 -0.00001 0.00000 0.00042 0.00042 2.09565 D9 -2.17194 -0.00004 0.00000 0.00077 0.00077 -2.17117 D10 -2.09524 0.00001 0.00000 -0.00042 -0.00042 -2.09565 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01601 -0.00003 0.00000 0.00036 0.00035 2.01637 D13 2.17194 0.00004 0.00000 -0.00077 -0.00077 2.17117 D14 -2.01601 0.00003 0.00000 -0.00036 -0.00035 -2.01637 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13218 -0.00030 0.00000 0.00277 0.00278 1.13496 D17 3.05963 0.00026 0.00000 0.00478 0.00479 3.06441 D18 -0.60550 0.00018 0.00000 0.00691 0.00691 -0.59859 D19 -1.64410 -0.00006 0.00000 0.00412 0.00412 -1.63998 D20 0.28334 0.00050 0.00000 0.00613 0.00613 0.28948 D21 2.90140 0.00042 0.00000 0.00826 0.00825 2.90965 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10205 0.00025 0.00000 0.00216 0.00215 -2.09990 D24 2.16397 0.00028 0.00000 0.00234 0.00234 2.16631 D25 -2.16397 -0.00028 0.00000 -0.00234 -0.00234 -2.16631 D26 2.01717 -0.00003 0.00000 -0.00019 -0.00019 2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10205 -0.00025 0.00000 -0.00216 -0.00215 2.09990 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01717 0.00003 0.00000 0.00019 0.00019 -2.01698 D31 -1.13218 0.00030 0.00000 -0.00277 -0.00278 -1.13496 D32 1.64410 0.00006 0.00000 -0.00412 -0.00412 1.63998 D33 0.60550 -0.00018 0.00000 -0.00691 -0.00691 0.59859 D34 -2.90140 -0.00042 0.00000 -0.00826 -0.00825 -2.90965 D35 -3.05963 -0.00026 0.00000 -0.00478 -0.00479 -3.06441 D36 -0.28334 -0.00050 0.00000 -0.00613 -0.00613 -0.28948 D37 1.13334 -0.00027 0.00000 0.00275 0.00275 1.13609 D38 -0.59863 -0.00023 0.00000 0.00293 0.00294 -0.59570 D39 3.07738 -0.00015 0.00000 -0.00088 -0.00088 3.07649 D40 -1.64275 -0.00002 0.00000 0.00403 0.00403 -1.63872 D41 2.90846 0.00002 0.00000 0.00421 0.00422 2.91268 D42 0.30128 0.00010 0.00000 0.00040 0.00040 0.30168 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.010297 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-1.724476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559780 0.217603 1.109626 2 6 0 2.015754 0.573540 -0.110091 3 6 0 0.909097 -0.073048 -0.624513 4 6 0 -0.639589 0.422290 0.770645 5 6 0 0.011000 1.214748 1.695923 6 6 0 1.015802 0.711434 2.500542 7 1 0 2.534544 -0.814727 1.405782 8 1 0 3.383299 0.779262 1.509281 9 1 0 2.237342 1.557320 -0.486676 10 1 0 0.468621 0.274466 -1.540248 11 1 0 0.784304 -1.122921 -0.435100 12 1 0 -0.806565 -0.614091 0.998060 13 1 0 -1.365695 0.861160 0.112224 14 1 0 -0.024678 2.280812 1.551100 15 1 0 0.950698 -0.308144 2.832614 16 1 0 1.542705 1.367964 3.167408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411735 1.381085 0.000000 4 C 3.223781 2.801682 2.142488 0.000000 5 C 2.798986 2.773423 2.801682 1.381085 0.000000 6 C 2.135973 2.798986 3.223781 2.411735 1.382159 7 H 1.074267 2.119976 2.704489 3.465361 3.251342 8 H 1.073950 2.129522 3.376564 4.105684 3.405420 9 H 2.108788 1.076448 2.107446 3.338545 3.136510 10 H 3.376094 2.128007 1.073944 2.567140 3.400933 11 H 2.708412 2.121339 1.074097 2.422596 3.256371 12 H 3.469358 3.256371 2.422596 1.074097 2.121339 13 H 4.101015 3.400933 2.567140 1.073944 2.128007 14 H 3.336338 3.136510 3.338545 2.107446 1.076448 15 H 2.415418 3.251342 3.465361 2.704489 2.119976 16 H 2.567535 3.405420 4.105684 3.376564 2.129522 6 7 8 9 10 6 C 0.000000 7 H 2.415418 0.000000 8 H 2.567535 1.808838 0.000000 9 H 3.336338 3.048988 2.429493 0.000000 10 H 4.101015 3.759451 4.248505 2.425717 0.000000 11 H 3.469358 2.558743 3.762139 3.049207 1.809336 12 H 2.708412 3.371869 4.444968 4.023038 2.976347 13 H 3.376094 4.437764 4.950901 3.718225 2.537634 14 H 2.108788 4.019091 3.724340 3.129330 3.718225 15 H 1.074267 2.191128 2.975098 4.019091 4.437764 16 H 1.073950 2.975098 2.546319 3.724340 4.950901 11 12 13 14 15 11 H 0.000000 12 H 2.200846 0.000000 13 H 2.976347 1.809336 0.000000 14 H 4.023038 3.049207 2.425717 0.000000 15 H 3.371869 2.558743 3.759451 3.048988 0.000000 16 H 4.444968 3.762139 4.248505 2.429493 1.808838 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 -0.179268 1.206077 1.067987 2 6 0 0.415889 0.000023 1.386711 3 6 0 -0.179268 -1.205657 1.071244 4 6 0 -0.179268 -1.205657 -1.071244 5 6 0 0.415889 0.000023 -1.386711 6 6 0 -0.179268 1.206077 -1.067987 7 1 0 -1.250812 1.277379 1.095564 8 1 0 0.337204 2.125059 1.273160 9 1 0 1.477526 -0.000294 1.564665 10 1 0 0.342262 -2.123440 1.268817 11 1 0 -1.250296 -1.281360 1.100423 12 1 0 -1.250296 -1.281360 -1.100423 13 1 0 0.342262 -2.123440 -1.268817 14 1 0 1.477526 -0.000294 -1.564665 15 1 0 -1.250812 1.277379 -1.095564 16 1 0 0.337204 2.125059 -1.273160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347823 3.7649594 2.3843022 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9028871950 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000169 Ang= 0.02 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784126 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 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 -0.000491555 0.000459477 0.000489977 2 6 0.000313284 -0.001345110 -0.000896341 3 6 0.000601136 0.001011990 -0.000313513 4 6 0.000016045 0.001199127 0.000213575 5 6 -0.001307516 -0.000826708 0.000563783 6 6 0.000636970 0.000098526 -0.000526673 7 1 0.000194383 -0.000029646 -0.000083969 8 1 0.000072602 -0.000046703 -0.000160913 9 1 -0.000250604 -0.000000003 0.000312934 10 1 0.000334240 -0.000292861 -0.000229289 11 1 -0.000096810 0.000026426 0.000271520 12 1 0.000268802 -0.000090513 -0.000057848 13 1 -0.000328786 -0.000080797 0.000368008 14 1 0.000305879 -0.000177990 -0.000188382 15 1 -0.000097708 0.000063777 0.000179166 16 1 -0.000170364 0.000031008 0.000057966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345110 RMS 0.000477019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929147 RMS 0.000221335 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 --- -0.22569 0.00584 0.01378 0.01404 0.01563 Eigenvalues --- 0.01980 0.04082 0.04109 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06588 0.06766 0.07318 Eigenvalues --- 0.07866 0.08112 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10053 0.14997 0.15011 0.15879 Eigenvalues --- 0.17977 0.19222 0.27448 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34478 Eigenvalues --- 0.34499 0.34597 0.37127 0.38505 0.40695 Eigenvalues --- 0.41658 0.469761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60071 -0.56454 0.17632 0.17632 -0.17424 R13 D42 D6 A25 A1 1 -0.17424 -0.13820 0.13820 -0.10844 -0.10844 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 -0.17424 -0.00084 -0.22569 2 R2 -0.58166 0.60071 0.00000 0.00584 3 R3 0.00308 0.00243 0.00032 0.01378 4 R4 0.00417 0.00379 0.00000 0.01404 5 R5 -0.05301 0.17632 0.00021 0.01563 6 R6 0.00006 -0.01839 0.00000 0.01980 7 R7 0.58402 -0.56454 0.00000 0.04082 8 R8 -0.00402 0.00679 0.00024 0.04109 9 R9 -0.00294 0.00343 0.00000 0.05268 10 R10 -0.05301 0.17632 0.00000 0.06264 11 R11 -0.00294 0.00343 -0.00001 0.06277 12 R12 -0.00402 0.00679 0.00000 0.06413 13 R13 0.05328 -0.17424 0.00000 0.06588 14 R14 0.00006 -0.01839 -0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07318 16 R16 0.00417 0.00379 0.00000 0.07866 17 A1 0.10912 -0.10844 -0.00015 0.08112 18 A2 -0.01456 0.02715 0.00000 0.08271 19 A3 -0.04437 0.03883 0.00001 0.08288 20 A4 0.00121 -0.05390 0.00000 0.08664 21 A5 0.04292 0.00599 -0.00005 0.09687 22 A6 -0.02094 0.01444 0.00001 0.10053 23 A7 0.00018 0.04562 0.00000 0.14997 24 A8 -0.00688 -0.01863 0.00002 0.15011 25 A9 0.00693 -0.01507 0.00000 0.15879 26 A10 -0.11064 0.08917 -0.00056 0.17977 27 A11 0.04349 -0.04742 0.00000 0.19222 28 A12 0.01425 -0.00252 0.00098 0.27448 29 A13 -0.04287 0.00022 0.00000 0.34423 30 A14 0.00061 0.03127 0.00000 0.34437 31 A15 0.02062 -0.01048 0.00000 0.34437 32 A16 -0.11064 0.08917 -0.00001 0.34440 33 A17 0.00061 0.03127 0.00000 0.34441 34 A18 -0.04287 0.00022 0.00000 0.34441 35 A19 0.01425 -0.00252 0.00004 0.34478 36 A20 0.04349 -0.04742 -0.00006 0.34499 37 A21 0.02062 -0.01048 0.00000 0.34597 38 A22 0.00018 0.04562 -0.00044 0.37127 39 A23 0.00693 -0.01507 0.00000 0.38505 40 A24 -0.00688 -0.01863 0.00000 0.40695 41 A25 0.10912 -0.10844 0.00060 0.41658 42 A26 0.00121 -0.05390 -0.00123 0.46976 43 A27 0.04292 0.00599 0.000001000.00000 44 A28 -0.01456 0.02715 0.000001000.00000 45 A29 -0.04437 0.03883 0.000001000.00000 46 A30 -0.02094 0.01444 0.000001000.00000 47 D1 -0.05721 0.05499 0.000001000.00000 48 D2 -0.05512 0.08782 0.000001000.00000 49 D3 0.00436 -0.06461 0.000001000.00000 50 D4 0.00646 -0.03178 0.000001000.00000 51 D5 -0.16637 0.10538 0.000001000.00000 52 D6 -0.16428 0.13820 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00340 -0.00540 0.000001000.00000 55 D9 -0.01259 -0.00215 0.000001000.00000 56 D10 -0.00340 0.00540 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01599 0.00325 0.000001000.00000 59 D13 0.01259 0.00215 0.000001000.00000 60 D14 0.01599 -0.00325 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05423 0.04528 0.000001000.00000 63 D17 -0.16424 0.08560 0.000001000.00000 64 D18 0.00681 -0.04465 0.000001000.00000 65 D19 -0.05355 0.01318 0.000001000.00000 66 D20 -0.16356 0.05351 0.000001000.00000 67 D21 0.00749 -0.07675 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00365 -0.02141 0.000001000.00000 70 D24 -0.01248 -0.01760 0.000001000.00000 71 D25 0.01248 0.01760 0.000001000.00000 72 D26 0.01613 -0.00382 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00365 0.02141 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01613 0.00382 0.000001000.00000 77 D31 0.05423 -0.04528 0.000001000.00000 78 D32 0.05355 -0.01318 0.000001000.00000 79 D33 -0.00681 0.04465 0.000001000.00000 80 D34 -0.00749 0.07675 0.000001000.00000 81 D35 0.16424 -0.08560 0.000001000.00000 82 D36 0.16356 -0.05351 0.000001000.00000 83 D37 0.05721 -0.05499 0.000001000.00000 84 D38 -0.00436 0.06461 0.000001000.00000 85 D39 0.16637 -0.10538 0.000001000.00000 86 D40 0.05512 -0.08782 0.000001000.00000 87 D41 -0.00646 0.03178 0.000001000.00000 88 D42 0.16428 -0.13820 0.000001000.00000 RFO step: Lambda0=3.147620800D-06 Lambda=-2.21545314D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225340 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00140 -0.00140 2.61050 R2 4.03640 0.00001 0.00000 0.00998 0.00998 4.04638 R3 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R4 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00013 0.00013 2.03432 R7 4.04872 0.00093 0.00000 0.00474 0.00475 4.05346 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00026 0.00026 2.03000 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00026 0.00026 2.03000 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00140 -0.00140 2.61050 R14 2.03419 -0.00016 0.00000 0.00013 0.00013 2.03432 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03013 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A2 2.07317 0.00000 0.00000 0.00121 0.00121 2.07438 A3 2.08925 -0.00013 0.00000 -0.00029 -0.00029 2.08896 A4 1.59647 -0.00005 0.00000 -0.00054 -0.00053 1.59594 A5 1.76302 0.00017 0.00000 -0.00185 -0.00186 1.76117 A6 2.00203 0.00000 0.00000 0.00099 0.00099 2.00301 A7 2.12178 0.00031 0.00000 0.00042 0.00042 2.12220 A8 2.05223 -0.00020 0.00000 -0.00105 -0.00106 2.05118 A9 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A10 1.80125 0.00003 0.00000 -0.00022 -0.00022 1.80103 A11 2.08836 -0.00003 0.00000 0.00082 0.00082 2.08918 A12 2.07719 -0.00006 0.00000 -0.00082 -0.00082 2.07637 A13 1.75582 0.00040 0.00000 0.00317 0.00317 1.75899 A14 1.59797 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A15 2.00314 0.00002 0.00000 0.00034 0.00035 2.00349 A16 1.80125 0.00003 0.00000 -0.00022 -0.00022 1.80103 A17 1.59797 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A18 1.75582 0.00040 0.00000 0.00317 0.00317 1.75899 A19 2.07719 -0.00006 0.00000 -0.00082 -0.00082 2.07637 A20 2.08836 -0.00003 0.00000 0.00082 0.00082 2.08918 A21 2.00314 0.00002 0.00000 0.00034 0.00035 2.00349 A22 2.12178 0.00031 0.00000 0.00042 0.00042 2.12220 A23 2.05162 -0.00018 0.00000 -0.00021 -0.00021 2.05141 A24 2.05223 -0.00020 0.00000 -0.00105 -0.00106 2.05118 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A26 1.59647 -0.00005 0.00000 -0.00054 -0.00053 1.59594 A27 1.76302 0.00017 0.00000 -0.00185 -0.00186 1.76117 A28 2.07317 0.00000 0.00000 0.00121 0.00121 2.07438 A29 2.08925 -0.00013 0.00000 -0.00029 -0.00029 2.08896 A30 2.00203 0.00000 0.00000 0.00099 0.00099 2.00301 D1 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D2 1.63872 0.00005 0.00000 -0.00362 -0.00362 1.63510 D3 0.59570 0.00035 0.00000 -0.00193 -0.00194 0.59376 D4 -2.91268 0.00008 0.00000 -0.00457 -0.00457 -2.91724 D5 -3.07649 0.00007 0.00000 0.00230 0.00230 -3.07420 D6 -0.30168 -0.00020 0.00000 -0.00033 -0.00033 -0.30201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09565 0.00001 0.00000 0.00091 0.00091 2.09656 D9 -2.17117 0.00001 0.00000 0.00157 0.00157 -2.16959 D10 -2.09565 -0.00001 0.00000 -0.00091 -0.00091 -2.09656 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01637 0.00000 0.00000 0.00067 0.00067 2.01703 D13 2.17117 -0.00001 0.00000 -0.00157 -0.00157 2.16959 D14 -2.01637 0.00000 0.00000 -0.00067 -0.00067 -2.01703 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13496 -0.00038 0.00000 0.00148 0.00148 1.13644 D17 3.06441 0.00012 0.00000 0.00565 0.00565 3.07006 D18 -0.59859 -0.00003 0.00000 0.00647 0.00647 -0.59213 D19 -1.63998 -0.00011 0.00000 0.00428 0.00428 -1.63569 D20 0.28948 0.00039 0.00000 0.00845 0.00845 0.29793 D21 2.90965 0.00024 0.00000 0.00927 0.00927 2.91892 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09990 0.00014 0.00000 0.00200 0.00200 -2.09790 D24 2.16631 0.00014 0.00000 0.00212 0.00212 2.16843 D25 -2.16631 -0.00014 0.00000 -0.00212 -0.00212 -2.16843 D26 2.01698 0.00000 0.00000 -0.00012 -0.00013 2.01685 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09990 -0.00014 0.00000 -0.00200 -0.00200 2.09790 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01698 0.00000 0.00000 0.00012 0.00013 -2.01685 D31 -1.13496 0.00038 0.00000 -0.00148 -0.00148 -1.13644 D32 1.63998 0.00011 0.00000 -0.00428 -0.00428 1.63569 D33 0.59859 0.00003 0.00000 -0.00647 -0.00647 0.59213 D34 -2.90965 -0.00024 0.00000 -0.00927 -0.00927 -2.91892 D35 -3.06441 -0.00012 0.00000 -0.00565 -0.00565 -3.07006 D36 -0.28948 -0.00039 0.00000 -0.00845 -0.00845 -0.29793 D37 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D38 -0.59570 -0.00035 0.00000 0.00193 0.00194 -0.59376 D39 3.07649 -0.00007 0.00000 -0.00230 -0.00230 3.07420 D40 -1.63872 -0.00005 0.00000 0.00362 0.00362 -1.63510 D41 2.91268 -0.00008 0.00000 0.00457 0.00457 2.91724 D42 0.30168 0.00020 0.00000 0.00033 0.00033 0.30201 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.006707 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-9.511443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561110 0.216293 1.107514 2 6 0 2.016352 0.573376 -0.110702 3 6 0 0.910054 -0.072581 -0.625545 4 6 0 -0.640448 0.423337 0.771249 5 6 0 0.010343 1.214985 1.696443 6 6 0 1.013317 0.711345 2.501868 7 1 0 2.535623 -0.815901 1.404224 8 1 0 3.383124 0.779295 1.508061 9 1 0 2.235759 1.558953 -0.484048 10 1 0 0.471682 0.272333 -1.543114 11 1 0 0.783337 -1.121646 -0.432203 12 1 0 -0.803369 -0.614149 0.997205 13 1 0 -1.369244 0.861141 0.115314 14 1 0 -0.021586 2.280950 1.549517 15 1 0 0.948790 -0.308363 2.833747 16 1 0 1.541576 1.368303 3.167048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381419 0.000000 3 C 2.411001 1.380659 0.000000 4 C 3.225820 2.803379 2.145000 0.000000 5 C 2.801899 2.775159 2.803379 1.380659 0.000000 6 C 2.141253 2.801899 3.225820 2.411001 1.381419 7 H 1.074296 2.120079 2.704618 3.467534 3.253756 8 H 1.073832 2.128582 3.375506 4.105938 3.406019 9 H 2.107524 1.076516 2.106993 3.337358 3.134538 10 H 3.375600 2.128012 1.073810 2.572141 3.405313 11 H 2.705788 2.120564 1.074232 2.421246 3.253998 12 H 3.467207 3.253998 2.421246 1.074232 2.120564 13 H 4.104629 3.405313 2.572141 1.073810 2.128012 14 H 3.335940 3.134538 3.337358 2.106993 1.076516 15 H 2.419653 3.253756 3.467534 2.704618 2.120079 16 H 2.570653 3.406019 4.105938 3.375506 2.128582 6 7 8 9 10 6 C 0.000000 7 H 2.419653 0.000000 8 H 2.570653 1.809335 0.000000 9 H 3.335940 3.048839 2.427511 0.000000 10 H 4.104629 3.759109 4.247725 2.426722 0.000000 11 H 3.467207 2.556648 3.759933 3.049234 1.809538 12 H 2.705788 3.369753 4.441777 4.019052 2.977385 13 H 3.375600 4.440917 4.952923 3.720514 2.546780 14 H 2.107524 4.018820 3.721389 3.122863 3.720514 15 H 1.074296 2.195261 2.977655 4.018820 4.440917 16 H 1.073832 2.977655 2.547640 3.721389 4.952923 11 12 13 14 15 11 H 0.000000 12 H 2.195085 0.000000 13 H 2.977385 1.809538 0.000000 14 H 4.019052 3.049234 2.426722 0.000000 15 H 3.369753 2.556648 3.759109 3.048839 0.000000 16 H 4.441777 3.759933 4.247725 2.427511 1.809335 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 -0.179233 1.205602 1.070626 2 6 0 0.415890 -0.000088 1.387579 3 6 0 -0.179233 -1.205398 1.072500 4 6 0 -0.179233 -1.205398 -1.072500 5 6 0 0.415890 -0.000088 -1.387579 6 6 0 -0.179233 1.205602 -1.070626 7 1 0 -1.250762 1.277776 1.097630 8 1 0 0.338725 2.124051 1.273820 9 1 0 1.478275 0.000019 1.561432 10 1 0 0.339882 -2.123674 1.273390 11 1 0 -1.250657 -1.278873 1.097542 12 1 0 -1.250657 -1.278873 -1.097542 13 1 0 0.339882 -2.123674 -1.273390 14 1 0 1.478275 0.000019 -1.561432 15 1 0 -1.250762 1.277776 -1.097630 16 1 0 0.338725 2.124051 -1.273820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370462 3.7575429 2.3820448 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8594735021 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000169 Ang= 0.02 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792492 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 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 -0.000416316 0.000432269 0.000832239 2 6 0.000213650 -0.000694357 -0.000581362 3 6 -0.000038958 0.000501751 -0.000163871 4 6 0.000015188 0.000484433 -0.000212649 5 6 -0.000788999 -0.000373666 0.000321890 6 6 0.000946700 -0.000003682 -0.000395655 7 1 0.000170984 0.000036026 -0.000071373 8 1 0.000148761 -0.000095831 -0.000073257 9 1 -0.000062036 -0.000160874 0.000063064 10 1 0.000117765 -0.000148893 -0.000158197 11 1 0.000084048 0.000060215 -0.000043540 12 1 -0.000024646 0.000094980 0.000054379 13 1 -0.000203995 -0.000045980 0.000131666 14 1 0.000008392 -0.000183400 -0.000000382 15 1 -0.000062846 0.000110815 0.000139276 16 1 -0.000107691 -0.000013807 0.000157772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946700 RMS 0.000314798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500773 RMS 0.000153791 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 --- -0.21977 0.00584 0.01406 0.01538 0.01982 Eigenvalues --- 0.02668 0.03783 0.04074 0.05261 0.06234 Eigenvalues --- 0.06274 0.06411 0.06580 0.06675 0.07284 Eigenvalues --- 0.07862 0.07882 0.08272 0.08273 0.08670 Eigenvalues --- 0.09697 0.10036 0.14985 0.14987 0.15428 Eigenvalues --- 0.15866 0.19219 0.24245 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34486 Eigenvalues --- 0.34495 0.34597 0.36450 0.38513 0.40699 Eigenvalues --- 0.40862 0.451221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.62415 -0.54864 -0.18069 -0.18069 0.17271 R1 D42 D6 A25 A1 1 0.17271 0.11632 -0.11632 0.10571 0.10571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.17271 0.00061 -0.21977 2 R2 -0.58227 -0.54864 0.00000 0.00584 3 R3 0.00304 -0.00249 0.00000 0.01406 4 R4 0.00413 -0.00419 -0.00011 0.01538 5 R5 -0.05310 -0.18069 0.00000 0.01982 6 R6 0.00003 0.01827 -0.00002 0.02668 7 R7 0.58334 0.62415 -0.00015 0.03783 8 R8 -0.00406 -0.00738 0.00000 0.04074 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05310 -0.18069 0.00001 0.06234 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00738 0.00000 0.06411 13 R13 0.05322 0.17271 0.00000 0.06580 14 R14 0.00003 0.01827 -0.00020 0.06675 15 R15 0.00304 -0.00249 -0.00003 0.07284 16 R16 0.00413 -0.00419 0.00000 0.07862 17 A1 0.10957 0.10571 -0.00015 0.07882 18 A2 -0.01436 -0.01984 0.00008 0.08272 19 A3 -0.04407 -0.04020 0.00000 0.08273 20 A4 0.00071 0.04443 0.00000 0.08670 21 A5 0.04290 -0.01156 0.00003 0.09697 22 A6 -0.02079 -0.01062 0.00002 0.10036 23 A7 0.00007 -0.03266 0.00000 0.14985 24 A8 -0.00688 0.01311 0.00011 0.14987 25 A9 0.00691 0.01194 0.00048 0.15428 26 A10 -0.11026 -0.09327 0.00000 0.15866 27 A11 0.04372 0.05267 0.00000 0.19219 28 A12 0.01400 -0.00047 0.00089 0.24245 29 A13 -0.04279 0.01686 -0.00002 0.34421 30 A14 0.00011 -0.05244 0.00000 0.34437 31 A15 0.02054 0.01160 0.00000 0.34437 32 A16 -0.11026 -0.09327 -0.00001 0.34440 33 A17 0.00011 -0.05244 0.00000 0.34441 34 A18 -0.04279 0.01686 0.00000 0.34441 35 A19 0.01400 -0.00047 -0.00013 0.34486 36 A20 0.04372 0.05267 0.00005 0.34495 37 A21 0.02054 0.01160 0.00000 0.34597 38 A22 0.00007 -0.03266 -0.00053 0.36450 39 A23 0.00691 0.01194 0.00000 0.38513 40 A24 -0.00688 0.01311 0.00000 0.40699 41 A25 0.10957 0.10571 -0.00042 0.40862 42 A26 0.00071 0.04443 0.00030 0.45122 43 A27 0.04290 -0.01156 0.000001000.00000 44 A28 -0.01436 -0.01984 0.000001000.00000 45 A29 -0.04407 -0.04020 0.000001000.00000 46 A30 -0.02079 -0.01062 0.000001000.00000 47 D1 -0.05642 -0.05530 0.000001000.00000 48 D2 -0.05471 -0.07553 0.000001000.00000 49 D3 0.00504 0.05399 0.000001000.00000 50 D4 0.00675 0.03376 0.000001000.00000 51 D5 -0.16583 -0.09610 0.000001000.00000 52 D6 -0.16412 -0.11632 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00343 0.00964 0.000001000.00000 55 D9 -0.01257 0.00739 0.000001000.00000 56 D10 -0.00343 -0.00964 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01601 -0.00225 0.000001000.00000 59 D13 0.01257 -0.00739 0.000001000.00000 60 D14 0.01601 0.00225 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05506 -0.04563 0.000001000.00000 63 D17 -0.16488 -0.06529 0.000001000.00000 64 D18 0.00617 0.07260 0.000001000.00000 65 D19 -0.05399 -0.02564 0.000001000.00000 66 D20 -0.16381 -0.04529 0.000001000.00000 67 D21 0.00724 0.09259 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00343 0.03067 0.000001000.00000 70 D24 -0.01264 0.02846 0.000001000.00000 71 D25 0.01264 -0.02846 0.000001000.00000 72 D26 0.01607 0.00220 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00343 -0.03067 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01607 -0.00220 0.000001000.00000 77 D31 0.05506 0.04563 0.000001000.00000 78 D32 0.05399 0.02564 0.000001000.00000 79 D33 -0.00617 -0.07260 0.000001000.00000 80 D34 -0.00724 -0.09259 0.000001000.00000 81 D35 0.16488 0.06529 0.000001000.00000 82 D36 0.16381 0.04529 0.000001000.00000 83 D37 0.05642 0.05530 0.000001000.00000 84 D38 -0.00504 -0.05399 0.000001000.00000 85 D39 0.16583 0.09610 0.000001000.00000 86 D40 0.05471 0.07553 0.000001000.00000 87 D41 -0.00675 -0.03376 0.000001000.00000 88 D42 0.16412 0.11632 0.000001000.00000 RFO step: Lambda0=1.698862836D-06 Lambda=-8.73284470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146449 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00043 0.00000 0.00028 0.00028 2.61078 R2 4.04638 -0.00020 0.00000 0.00034 0.00034 4.04672 R3 2.03013 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R4 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R5 2.60907 -0.00007 0.00000 0.00069 0.00069 2.60975 R6 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R7 4.05346 0.00050 0.00000 -0.00152 -0.00152 4.05194 R8 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R9 2.03000 -0.00008 0.00000 -0.00014 -0.00014 2.02987 R10 2.60907 -0.00007 0.00000 0.00069 0.00069 2.60975 R11 2.03000 -0.00008 0.00000 -0.00014 -0.00014 2.02987 R12 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R13 2.61050 0.00043 0.00000 0.00028 0.00028 2.61078 R14 2.03432 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R15 2.03013 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80230 0.00006 0.00000 0.00041 0.00041 1.80270 A2 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A3 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A4 1.59594 -0.00003 0.00000 -0.00068 -0.00068 1.59526 A5 1.76117 0.00017 0.00000 0.00078 0.00078 1.76195 A6 2.00301 -0.00005 0.00000 -0.00041 -0.00041 2.00261 A7 2.12220 0.00040 0.00000 0.00128 0.00128 2.12348 A8 2.05118 -0.00019 0.00000 -0.00038 -0.00038 2.05080 A9 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05090 A10 1.80103 -0.00003 0.00000 0.00074 0.00074 1.80177 A11 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A12 2.07637 -0.00006 0.00000 -0.00068 -0.00068 2.07569 A13 1.75899 0.00025 0.00000 0.00179 0.00179 1.76077 A14 1.59411 -0.00006 0.00000 -0.00033 -0.00033 1.59378 A15 2.00349 -0.00002 0.00000 -0.00054 -0.00055 2.00294 A16 1.80103 -0.00003 0.00000 0.00074 0.00074 1.80177 A17 1.59411 -0.00006 0.00000 -0.00033 -0.00033 1.59378 A18 1.75899 0.00025 0.00000 0.00179 0.00179 1.76077 A19 2.07637 -0.00006 0.00000 -0.00068 -0.00068 2.07569 A20 2.08918 0.00001 0.00000 0.00007 0.00007 2.08925 A21 2.00349 -0.00002 0.00000 -0.00054 -0.00055 2.00294 A22 2.12220 0.00040 0.00000 0.00128 0.00128 2.12348 A23 2.05141 -0.00023 0.00000 -0.00051 -0.00051 2.05090 A24 2.05118 -0.00019 0.00000 -0.00038 -0.00038 2.05080 A25 1.80230 0.00006 0.00000 0.00041 0.00041 1.80270 A26 1.59594 -0.00003 0.00000 -0.00068 -0.00068 1.59526 A27 1.76117 0.00017 0.00000 0.00078 0.00078 1.76195 A28 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A29 2.08896 -0.00005 0.00000 -0.00009 -0.00009 2.08887 A30 2.00301 -0.00005 0.00000 -0.00041 -0.00041 2.00261 D1 -1.13708 0.00023 0.00000 0.00197 0.00197 -1.13511 D2 1.63510 0.00008 0.00000 0.00302 0.00302 1.63812 D3 0.59376 0.00023 0.00000 0.00148 0.00148 0.59524 D4 -2.91724 0.00009 0.00000 0.00253 0.00253 -2.91471 D5 -3.07420 -0.00001 0.00000 0.00076 0.00076 -3.07344 D6 -0.30201 -0.00015 0.00000 0.00181 0.00181 -0.30021 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09656 -0.00001 0.00000 0.00009 0.00009 2.09665 D9 -2.16959 -0.00004 0.00000 -0.00038 -0.00038 -2.16998 D10 -2.09656 0.00001 0.00000 -0.00009 -0.00009 -2.09665 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01703 -0.00003 0.00000 -0.00047 -0.00047 2.01656 D13 2.16959 0.00004 0.00000 0.00038 0.00038 2.16998 D14 -2.01703 0.00003 0.00000 0.00047 0.00047 -2.01656 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13644 -0.00027 0.00000 -0.00180 -0.00180 1.13464 D17 3.07006 0.00002 0.00000 0.00097 0.00097 3.07103 D18 -0.59213 -0.00016 0.00000 -0.00162 -0.00162 -0.59375 D19 -1.63569 -0.00014 0.00000 -0.00288 -0.00288 -1.63857 D20 0.29793 0.00016 0.00000 -0.00011 -0.00011 0.29782 D21 2.91892 -0.00002 0.00000 -0.00270 -0.00270 2.91622 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09790 0.00009 0.00000 0.00068 0.00068 -2.09722 D24 2.16843 0.00010 0.00000 0.00111 0.00111 2.16954 D25 -2.16843 -0.00010 0.00000 -0.00111 -0.00111 -2.16954 D26 2.01685 -0.00001 0.00000 -0.00042 -0.00042 2.01643 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09790 -0.00009 0.00000 -0.00068 -0.00068 2.09722 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01685 0.00001 0.00000 0.00042 0.00042 -2.01643 D31 -1.13644 0.00027 0.00000 0.00180 0.00180 -1.13464 D32 1.63569 0.00014 0.00000 0.00288 0.00288 1.63857 D33 0.59213 0.00016 0.00000 0.00162 0.00162 0.59375 D34 -2.91892 0.00002 0.00000 0.00270 0.00270 -2.91622 D35 -3.07006 -0.00002 0.00000 -0.00097 -0.00097 -3.07103 D36 -0.29793 -0.00016 0.00000 0.00011 0.00011 -0.29782 D37 1.13708 -0.00023 0.00000 -0.00197 -0.00197 1.13511 D38 -0.59376 -0.00023 0.00000 -0.00148 -0.00148 -0.59524 D39 3.07420 0.00001 0.00000 -0.00076 -0.00076 3.07344 D40 -1.63510 -0.00008 0.00000 -0.00302 -0.00302 -1.63812 D41 2.91724 -0.00009 0.00000 -0.00253 -0.00253 2.91471 D42 0.30201 0.00015 0.00000 -0.00181 -0.00181 0.30021 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.005208 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-3.517996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561569 0.216488 1.107815 2 6 0 2.016783 0.572389 -0.110903 3 6 0 0.909288 -0.072142 -0.625934 4 6 0 -0.640632 0.423590 0.770336 5 6 0 0.009804 1.214308 1.697115 6 6 0 1.013644 0.711582 2.502287 7 1 0 2.536256 -0.815301 1.405692 8 1 0 3.383985 0.779618 1.507481 9 1 0 2.238292 1.556759 -0.485953 10 1 0 0.472466 0.272252 -1.544510 11 1 0 0.781987 -1.121087 -0.432729 12 1 0 -0.803616 -0.613943 0.995686 13 1 0 -1.370621 0.861752 0.115864 14 1 0 -0.024228 2.280411 1.552273 15 1 0 0.950344 -0.308058 2.834386 16 1 0 1.541098 1.369053 3.167673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381568 0.000000 3 C 2.412307 1.381022 0.000000 4 C 3.226589 2.803672 2.144195 0.000000 5 C 2.802574 2.776500 2.803672 1.381022 0.000000 6 C 2.141435 2.802574 3.226589 2.412307 1.381568 7 H 1.074226 2.120282 2.706809 3.468595 3.253798 8 H 1.073879 2.128697 3.376548 4.107028 3.407347 9 H 2.107351 1.076436 2.106932 3.339242 3.138346 10 H 3.376727 2.128433 1.073873 2.573015 3.407295 11 H 2.707267 2.120414 1.074161 2.420173 3.253701 12 H 3.467947 3.253701 2.420173 1.074161 2.120414 13 H 4.106391 3.407295 2.573015 1.073873 2.128433 14 H 3.338213 3.138346 3.339242 2.106932 1.076436 15 H 2.419141 3.253798 3.468595 2.706809 2.120282 16 H 2.571533 3.407347 4.107028 3.376548 2.128697 6 7 8 9 10 6 C 0.000000 7 H 2.419141 0.000000 8 H 2.571533 1.809080 0.000000 9 H 3.338213 3.048569 2.427002 0.000000 10 H 4.106391 3.761076 4.248412 2.426652 0.000000 11 H 3.467947 2.559445 3.761315 3.048691 1.809214 12 H 2.707267 3.370964 4.442966 4.020001 2.977637 13 H 3.376727 4.442956 4.954757 3.724174 2.549769 14 H 2.107351 4.020075 3.724285 3.130022 3.724174 15 H 1.074226 2.193988 2.977637 4.020075 4.442956 16 H 1.073879 2.977637 2.549491 3.724285 4.954757 11 12 13 14 15 11 H 0.000000 12 H 2.193558 0.000000 13 H 2.977637 1.809214 0.000000 14 H 4.020001 3.048691 2.426652 0.000000 15 H 3.370964 2.559445 3.761076 3.048569 0.000000 16 H 4.442966 3.761315 4.248412 2.427002 1.809080 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 -0.178873 1.206214 1.070717 2 6 0 0.415080 -0.000070 1.388250 3 6 0 -0.178873 -1.206092 1.072097 4 6 0 -0.178873 -1.206092 -1.072097 5 6 0 0.415080 -0.000070 -1.388250 6 6 0 -0.178873 1.206214 -1.070717 7 1 0 -1.250272 1.279526 1.096994 8 1 0 0.339572 2.124257 1.274746 9 1 0 1.476903 -0.000022 1.565011 10 1 0 0.340010 -2.124155 1.274885 11 1 0 -1.250210 -1.279918 1.096779 12 1 0 -1.250210 -1.279918 -1.096779 13 1 0 0.340010 -2.124155 -1.274885 14 1 0 1.476903 -0.000022 -1.565011 15 1 0 -1.250272 1.279526 -1.096994 16 1 0 0.339572 2.124257 -1.274746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345229 3.7568859 2.3803250 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8178558812 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797472 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 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 -0.000493517 0.000354033 0.000474588 2 6 0.000265209 -0.000606669 -0.000540978 3 6 0.000110197 0.000419638 0.000080816 4 6 0.000211381 0.000387275 -0.000010338 5 6 -0.000723994 -0.000290279 0.000350160 6 6 0.000587328 0.000008332 -0.000499108 7 1 0.000111602 -0.000010262 -0.000054040 8 1 0.000100158 -0.000071757 -0.000097466 9 1 -0.000106536 -0.000045511 0.000103031 10 1 0.000124148 -0.000079470 -0.000081578 11 1 0.000049085 -0.000011289 -0.000028823 12 1 -0.000033117 0.000015003 0.000045230 13 1 -0.000108949 -0.000004915 0.000128410 14 1 0.000086578 -0.000107277 -0.000070939 15 1 -0.000059327 0.000044408 0.000099944 16 1 -0.000120248 -0.000001262 0.000101090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723994 RMS 0.000259478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358845 RMS 0.000097799 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 8 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 --- -0.20708 0.00584 0.01405 0.01470 0.01981 Eigenvalues --- 0.02090 0.03550 0.04070 0.05259 0.06106 Eigenvalues --- 0.06260 0.06276 0.06413 0.06584 0.07245 Eigenvalues --- 0.07604 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09712 0.10036 0.12354 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22423 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34597 0.35795 0.38514 0.40357 Eigenvalues --- 0.40704 0.454501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.61499 -0.55469 -0.17820 -0.17820 0.17527 R13 A1 A25 D3 D38 1 0.17527 0.11844 0.11844 0.09217 -0.09217 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.17527 0.00054 -0.20708 2 R2 -0.58252 -0.55469 0.00000 0.00584 3 R3 0.00303 -0.00281 0.00000 0.01405 4 R4 0.00412 -0.00389 -0.00023 0.01470 5 R5 -0.05311 -0.17820 0.00000 0.01981 6 R6 0.00002 0.01992 0.00023 0.02090 7 R7 0.58325 0.61499 0.00010 0.03550 8 R8 -0.00407 -0.00709 0.00000 0.04070 9 R9 -0.00299 -0.00347 0.00000 0.05259 10 R10 -0.05311 -0.17820 -0.00014 0.06106 11 R11 -0.00299 -0.00347 -0.00008 0.06260 12 R12 -0.00407 -0.00709 0.00000 0.06276 13 R13 0.05319 0.17527 0.00000 0.06413 14 R14 0.00002 0.01992 0.00000 0.06584 15 R15 0.00303 -0.00281 -0.00006 0.07245 16 R16 0.00412 -0.00389 -0.00010 0.07604 17 A1 0.10968 0.11844 0.00000 0.07857 18 A2 -0.01434 -0.01442 0.00003 0.08242 19 A3 -0.04418 -0.04658 0.00000 0.08275 20 A4 0.00053 0.04033 0.00000 0.08675 21 A5 0.04295 -0.00807 0.00000 0.09712 22 A6 -0.02079 -0.01610 0.00003 0.10036 23 A7 0.00004 -0.02146 0.00044 0.12354 24 A8 -0.00685 0.00729 0.00000 0.14993 25 A9 0.00688 0.00881 -0.00002 0.15015 26 A10 -0.11015 -0.07984 0.00000 0.15873 27 A11 0.04397 0.05879 0.00000 0.19231 28 A12 0.01408 -0.01748 0.00024 0.22423 29 A13 -0.04285 0.05984 -0.00001 0.34418 30 A14 0.00001 -0.07133 0.00000 0.34437 31 A15 0.02062 0.00231 0.00000 0.34437 32 A16 -0.11015 -0.07984 -0.00001 0.34439 33 A17 0.00001 -0.07133 0.00000 0.34441 34 A18 -0.04285 0.05984 0.00000 0.34441 35 A19 0.01408 -0.01748 -0.00002 0.34487 36 A20 0.04397 0.05879 0.00000 0.34507 37 A21 0.02062 0.00231 0.00000 0.34597 38 A22 0.00004 -0.02146 -0.00022 0.35795 39 A23 0.00688 0.00881 0.00000 0.38514 40 A24 -0.00685 0.00729 -0.00021 0.40357 41 A25 0.10968 0.11844 0.00000 0.40704 42 A26 0.00053 0.04033 -0.00022 0.45450 43 A27 0.04295 -0.00807 0.000001000.00000 44 A28 -0.01434 -0.01442 0.000001000.00000 45 A29 -0.04418 -0.04658 0.000001000.00000 46 A30 -0.02079 -0.01610 0.000001000.00000 47 D1 -0.05608 -0.02164 0.000001000.00000 48 D2 -0.05448 -0.03588 0.000001000.00000 49 D3 0.00525 0.09217 0.000001000.00000 50 D4 0.00685 0.07793 0.000001000.00000 51 D5 -0.16561 -0.07270 0.000001000.00000 52 D6 -0.16401 -0.08694 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00336 0.01616 0.000001000.00000 55 D9 -0.01271 0.00781 0.000001000.00000 56 D10 -0.00336 -0.01616 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01607 -0.00835 0.000001000.00000 59 D13 0.01271 -0.00781 0.000001000.00000 60 D14 0.01607 0.00835 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05514 -0.07868 0.000001000.00000 63 D17 -0.16496 -0.03257 0.000001000.00000 64 D18 0.00602 0.05943 0.000001000.00000 65 D19 -0.05398 -0.06413 0.000001000.00000 66 D20 -0.16380 -0.01802 0.000001000.00000 67 D21 0.00718 0.07398 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00334 0.05157 0.000001000.00000 70 D24 -0.01277 0.05816 0.000001000.00000 71 D25 0.01277 -0.05816 0.000001000.00000 72 D26 0.01611 -0.00659 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00334 -0.05157 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01611 0.00659 0.000001000.00000 77 D31 0.05514 0.07868 0.000001000.00000 78 D32 0.05398 0.06413 0.000001000.00000 79 D33 -0.00602 -0.05943 0.000001000.00000 80 D34 -0.00718 -0.07398 0.000001000.00000 81 D35 0.16496 0.03257 0.000001000.00000 82 D36 0.16380 0.01802 0.000001000.00000 83 D37 0.05608 0.02164 0.000001000.00000 84 D38 -0.00525 -0.09217 0.000001000.00000 85 D39 0.16561 0.07270 0.000001000.00000 86 D40 0.05448 0.03588 0.000001000.00000 87 D41 -0.00685 -0.07793 0.000001000.00000 88 D42 0.16401 0.08694 0.000001000.00000 RFO step: Lambda0=1.411552309D-06 Lambda=-9.04172139D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166523 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 ClnCor: largest displacement from symmetrization is 5.31D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00007 0.00000 -0.00047 -0.00047 2.61031 R2 4.04672 -0.00014 0.00000 -0.00209 -0.00208 4.04464 R3 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R4 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R5 2.60975 -0.00029 0.00000 0.00053 0.00053 2.61029 R6 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R7 4.05194 0.00036 0.00000 -0.00675 -0.00675 4.04519 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00019 0.00019 2.03006 R10 2.60975 -0.00029 0.00000 0.00053 0.00053 2.61029 R11 2.02987 0.00000 0.00000 0.00019 0.00019 2.03006 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61078 0.00007 0.00000 -0.00047 -0.00047 2.61031 R14 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80270 0.00009 0.00000 0.00159 0.00159 1.80429 A2 2.07459 -0.00001 0.00000 0.00016 0.00016 2.07475 A3 2.08887 -0.00006 0.00000 -0.00071 -0.00071 2.08815 A4 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A5 1.76195 0.00011 0.00000 0.00113 0.00113 1.76308 A6 2.00261 -0.00002 0.00000 -0.00066 -0.00066 2.00194 A7 2.12348 0.00011 0.00000 -0.00017 -0.00017 2.12331 A8 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A9 2.05090 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A10 1.80177 0.00002 0.00000 0.00242 0.00242 1.80419 A11 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A12 2.07569 -0.00003 0.00000 -0.00157 -0.00157 2.07411 A13 1.76077 0.00016 0.00000 0.00351 0.00351 1.76429 A14 1.59378 -0.00005 0.00000 0.00062 0.00063 1.59440 A15 2.00294 0.00000 0.00000 -0.00121 -0.00122 2.00173 A16 1.80177 0.00002 0.00000 0.00242 0.00242 1.80419 A17 1.59378 -0.00005 0.00000 0.00062 0.00063 1.59440 A18 1.76077 0.00016 0.00000 0.00351 0.00351 1.76429 A19 2.07569 -0.00003 0.00000 -0.00157 -0.00157 2.07411 A20 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A21 2.00294 0.00000 0.00000 -0.00121 -0.00122 2.00173 A22 2.12348 0.00011 0.00000 -0.00017 -0.00017 2.12331 A23 2.05090 -0.00008 0.00000 -0.00027 -0.00027 2.05063 A24 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A25 1.80270 0.00009 0.00000 0.00159 0.00159 1.80429 A26 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A27 1.76195 0.00011 0.00000 0.00113 0.00113 1.76308 A28 2.07459 -0.00001 0.00000 0.00016 0.00016 2.07475 A29 2.08887 -0.00006 0.00000 -0.00071 -0.00071 2.08815 A30 2.00261 -0.00002 0.00000 -0.00066 -0.00066 2.00194 D1 -1.13511 0.00016 0.00000 0.00430 0.00430 -1.13081 D2 1.63812 0.00002 0.00000 0.00209 0.00209 1.64021 D3 0.59524 0.00019 0.00000 0.00483 0.00483 0.60007 D4 -2.91471 0.00004 0.00000 0.00263 0.00263 -2.91209 D5 -3.07344 -0.00001 0.00000 0.00211 0.00211 -3.07133 D6 -0.30021 -0.00016 0.00000 -0.00010 -0.00010 -0.30030 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09665 -0.00001 0.00000 0.00032 0.00032 2.09697 D9 -2.16998 -0.00001 0.00000 -0.00032 -0.00032 -2.17029 D10 -2.09665 0.00001 0.00000 -0.00032 -0.00032 -2.09697 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01656 -0.00001 0.00000 -0.00063 -0.00063 2.01592 D13 2.16998 0.00001 0.00000 0.00032 0.00032 2.17029 D14 -2.01656 0.00001 0.00000 0.00063 0.00063 -2.01592 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13464 -0.00019 0.00000 -0.00388 -0.00388 1.13076 D17 3.07103 0.00000 0.00000 0.00190 0.00190 3.07293 D18 -0.59375 -0.00014 0.00000 -0.00555 -0.00555 -0.59930 D19 -1.63857 -0.00005 0.00000 -0.00167 -0.00167 -1.64025 D20 0.29782 0.00015 0.00000 0.00411 0.00410 0.30192 D21 2.91622 0.00000 0.00000 -0.00334 -0.00334 2.91288 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09722 0.00004 0.00000 0.00106 0.00106 -2.09616 D24 2.16954 0.00003 0.00000 0.00175 0.00175 2.17129 D25 -2.16954 -0.00003 0.00000 -0.00175 -0.00175 -2.17129 D26 2.01643 0.00000 0.00000 -0.00069 -0.00069 2.01574 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09722 -0.00004 0.00000 -0.00106 -0.00106 2.09616 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01643 0.00000 0.00000 0.00069 0.00069 -2.01574 D31 -1.13464 0.00019 0.00000 0.00388 0.00388 -1.13076 D32 1.63857 0.00005 0.00000 0.00167 0.00167 1.64025 D33 0.59375 0.00014 0.00000 0.00555 0.00555 0.59930 D34 -2.91622 0.00000 0.00000 0.00334 0.00334 -2.91288 D35 -3.07103 0.00000 0.00000 -0.00190 -0.00190 -3.07293 D36 -0.29782 -0.00015 0.00000 -0.00411 -0.00410 -0.30192 D37 1.13511 -0.00016 0.00000 -0.00430 -0.00430 1.13081 D38 -0.59524 -0.00019 0.00000 -0.00483 -0.00483 -0.60007 D39 3.07344 0.00001 0.00000 -0.00211 -0.00211 3.07133 D40 -1.63812 -0.00002 0.00000 -0.00209 -0.00209 -1.64021 D41 2.91471 -0.00004 0.00000 -0.00263 -0.00263 2.91209 D42 0.30021 0.00016 0.00000 0.00010 0.00010 0.30030 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006150 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-3.814883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561017 0.216787 1.107943 2 6 0 2.017859 0.571237 -0.111642 3 6 0 0.907950 -0.071016 -0.625076 4 6 0 -0.639388 0.423890 0.768868 5 6 0 0.008675 1.213862 1.698362 6 6 0 1.013890 0.711626 2.501697 7 1 0 2.536075 -0.814749 1.406783 8 1 0 3.384097 0.779750 1.506563 9 1 0 2.241406 1.554597 -0.488109 10 1 0 0.473926 0.271688 -1.545641 11 1 0 0.781065 -1.120205 -0.432358 12 1 0 -0.802931 -0.613574 0.994609 13 1 0 -1.371940 0.862076 0.117236 14 1 0 -0.027120 2.280170 1.555528 15 1 0 0.951564 -0.307953 2.834214 16 1 0 1.540273 1.369485 3.167600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381319 0.000000 3 C 2.412222 1.381304 0.000000 4 C 3.224974 2.803207 2.140623 0.000000 5 C 2.803070 2.779550 2.803207 1.381304 0.000000 6 C 2.140331 2.803070 3.224974 2.412222 1.381319 7 H 1.074241 2.120169 2.707836 3.467669 3.253925 8 H 1.073911 2.128067 3.376239 4.106003 3.408623 9 H 2.106957 1.076428 2.107007 3.340278 3.143539 10 H 3.376458 2.128335 1.073901 2.572856 3.409942 11 H 2.707084 2.119787 1.074262 2.417615 3.253371 12 H 3.466769 3.253371 2.417615 1.074262 2.119787 13 H 4.106829 3.409942 2.572856 1.073901 2.128335 14 H 3.340109 3.143539 3.340278 2.107007 1.076428 15 H 2.417789 3.253925 3.467669 2.707836 2.120169 16 H 2.571540 3.408623 4.106003 3.376239 2.128067 6 7 8 9 10 6 C 0.000000 7 H 2.417789 0.000000 8 H 2.571540 1.808735 0.000000 9 H 3.340109 3.048154 2.425870 0.000000 10 H 4.106829 3.761596 4.247725 2.426564 0.000000 11 H 3.466769 2.560430 3.760986 3.047994 1.808618 12 H 2.707084 3.370359 4.442370 4.020871 2.977738 13 H 3.376458 4.443788 4.955491 3.728578 2.553613 14 H 2.106957 4.021270 3.726937 3.138330 3.728578 15 H 1.074241 2.192048 2.977074 4.021270 4.443788 16 H 1.073911 2.977074 2.550787 3.726937 4.955491 11 12 13 14 15 11 H 0.000000 12 H 2.191336 0.000000 13 H 2.977738 1.808618 0.000000 14 H 4.020871 3.047994 2.426564 0.000000 15 H 3.370359 2.560430 3.761596 3.048154 0.000000 16 H 4.442370 3.760986 4.247725 2.425870 1.808735 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 -0.692008 1.003786 1.070166 2 6 0 0.371771 0.182649 1.389775 3 6 0 0.371771 -1.161205 1.070312 4 6 0 0.371771 -1.161205 -1.070312 5 6 0 0.371771 0.182649 -1.389775 6 6 0 -0.692008 1.003786 -1.070166 7 1 0 -1.686414 0.598224 1.096024 8 1 0 -0.631033 2.056141 1.275394 9 1 0 1.324336 0.650767 1.569165 10 1 0 1.241267 -1.756687 1.276807 11 1 0 -0.557359 -1.699827 1.095668 12 1 0 -0.557359 -1.699827 -1.095668 13 1 0 1.241267 -1.756687 -1.276807 14 1 0 1.324336 0.650767 -1.569165 15 1 0 -1.686414 0.598224 -1.096024 16 1 0 -0.631033 2.056141 -1.275394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362606 3.7575907 2.3802568 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8347593542 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974054 0.000000 0.000000 -0.226314 Ang= -26.16 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801442 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 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 -0.000001503 0.000139878 0.000166982 2 6 0.000166588 -0.000115882 -0.000190198 3 6 -0.000086157 -0.000025959 -0.000017367 4 6 -0.000021148 -0.000046752 -0.000075931 5 6 -0.000225285 0.000009457 0.000162827 6 6 0.000204020 0.000074143 -0.000018166 7 1 0.000000157 0.000012727 -0.000019986 8 1 0.000067974 -0.000050075 -0.000032751 9 1 -0.000109828 -0.000009802 0.000101680 10 1 0.000004169 0.000023234 -0.000014229 11 1 -0.000005045 0.000014250 -0.000026882 12 1 -0.000020317 0.000019135 -0.000013124 13 1 -0.000005817 0.000026428 -0.000005233 14 1 0.000097390 -0.000076079 -0.000084995 15 1 -0.000014569 0.000017437 -0.000006721 16 1 -0.000050628 -0.000012141 0.000074094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225285 RMS 0.000083210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136289 RMS 0.000042491 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 8 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 --- -0.20642 0.00583 0.01401 0.01552 0.01818 Eigenvalues --- 0.01982 0.03895 0.04073 0.05260 0.06216 Eigenvalues --- 0.06242 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07593 0.07851 0.08237 0.08281 0.08683 Eigenvalues --- 0.09741 0.10047 0.12363 0.14983 0.15005 Eigenvalues --- 0.15903 0.19247 0.22388 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34597 0.35802 0.38516 0.40355 Eigenvalues --- 0.40708 0.457841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.59312 -0.57956 -0.17825 -0.17825 0.17593 R13 A1 A25 D42 D6 1 0.17593 0.11841 0.11841 0.09849 -0.09849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17593 -0.00001 -0.20642 2 R2 -0.58301 -0.57956 0.00000 0.00583 3 R3 0.00301 -0.00192 0.00000 0.01401 4 R4 0.00409 -0.00382 -0.00006 0.01552 5 R5 -0.05314 -0.17825 0.00006 0.01818 6 R6 0.00000 0.02055 0.00000 0.01982 7 R7 0.58291 0.59312 -0.00008 0.03895 8 R8 -0.00410 -0.00706 0.00000 0.04073 9 R9 -0.00301 -0.00297 0.00000 0.05260 10 R10 -0.05314 -0.17825 -0.00003 0.06216 11 R11 -0.00301 -0.00297 -0.00002 0.06242 12 R12 -0.00410 -0.00706 0.00000 0.06275 13 R13 0.05312 0.17593 0.00000 0.06420 14 R14 0.00000 0.02055 0.00000 0.06595 15 R15 0.00301 -0.00192 0.00000 0.07257 16 R16 0.00409 -0.00382 -0.00004 0.07593 17 A1 0.10997 0.11841 0.00000 0.07851 18 A2 -0.01443 -0.01779 -0.00002 0.08237 19 A3 -0.04443 -0.04643 0.00000 0.08281 20 A4 0.00021 0.05007 0.00000 0.08683 21 A5 0.04298 -0.01091 -0.00002 0.09741 22 A6 -0.02086 -0.01664 0.00002 0.10047 23 A7 -0.00002 -0.02975 0.00016 0.12363 24 A8 -0.00681 0.00989 0.00000 0.14983 25 A9 0.00681 0.01096 -0.00002 0.15005 26 A10 -0.10990 -0.08022 0.00000 0.15903 27 A11 0.04455 0.05696 0.00000 0.19247 28 A12 0.01441 -0.01610 0.00023 0.22388 29 A13 -0.04294 0.05011 0.00000 0.34418 30 A14 -0.00033 -0.05923 0.00000 0.34437 31 A15 0.02088 0.00267 0.00000 0.34437 32 A16 -0.10990 -0.08022 -0.00001 0.34439 33 A17 -0.00033 -0.05923 0.00000 0.34441 34 A18 -0.04294 0.05011 0.00000 0.34441 35 A19 0.01441 -0.01610 -0.00002 0.34491 36 A20 0.04455 0.05696 -0.00003 0.34516 37 A21 0.02088 0.00267 0.00000 0.34597 38 A22 -0.00002 -0.02975 -0.00014 0.35802 39 A23 0.00681 0.01096 0.00000 0.38516 40 A24 -0.00681 0.00989 0.00000 0.40355 41 A25 0.10997 0.11841 0.00000 0.40708 42 A26 0.00021 0.05007 0.00020 0.45784 43 A27 0.04298 -0.01091 0.000001000.00000 44 A28 -0.01443 -0.01779 0.000001000.00000 45 A29 -0.04443 -0.04643 0.000001000.00000 46 A30 -0.02086 -0.01664 0.000001000.00000 47 D1 -0.05546 -0.02667 0.000001000.00000 48 D2 -0.05412 -0.05098 0.000001000.00000 49 D3 0.00567 0.09767 0.000001000.00000 50 D4 0.00702 0.07336 0.000001000.00000 51 D5 -0.16509 -0.07418 0.000001000.00000 52 D6 -0.16375 -0.09849 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00329 0.01560 0.000001000.00000 55 D9 -0.01293 0.00861 0.000001000.00000 56 D10 -0.00329 -0.01560 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01621 -0.00699 0.000001000.00000 59 D13 0.01293 -0.00861 0.000001000.00000 60 D14 0.01621 0.00699 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05559 -0.07365 0.000001000.00000 63 D17 -0.16519 -0.04053 0.000001000.00000 64 D18 0.00555 0.04983 0.000001000.00000 65 D19 -0.05418 -0.04912 0.000001000.00000 66 D20 -0.16378 -0.01600 0.000001000.00000 67 D21 0.00696 0.07435 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00324 0.04709 0.000001000.00000 70 D24 -0.01298 0.05188 0.000001000.00000 71 D25 0.01298 -0.05188 0.000001000.00000 72 D26 0.01622 -0.00479 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00324 -0.04709 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01622 0.00479 0.000001000.00000 77 D31 0.05559 0.07365 0.000001000.00000 78 D32 0.05418 0.04912 0.000001000.00000 79 D33 -0.00555 -0.04983 0.000001000.00000 80 D34 -0.00696 -0.07435 0.000001000.00000 81 D35 0.16519 0.04053 0.000001000.00000 82 D36 0.16378 0.01600 0.000001000.00000 83 D37 0.05546 0.02667 0.000001000.00000 84 D38 -0.00567 -0.09767 0.000001000.00000 85 D39 0.16509 0.07418 0.000001000.00000 86 D40 0.05412 0.05098 0.000001000.00000 87 D41 -0.00702 -0.07336 0.000001000.00000 88 D42 0.16375 0.09849 0.000001000.00000 RFO step: Lambda0=1.639671732D-10 Lambda=-1.29090436D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049468 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00011 0.00000 0.00038 0.00038 2.61070 R2 4.04464 0.00004 0.00000 -0.00083 -0.00083 4.04381 R3 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R4 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R5 2.61029 0.00009 0.00000 0.00038 0.00038 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04519 0.00001 0.00000 -0.00128 -0.00128 4.04391 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R10 2.61029 0.00009 0.00000 0.00038 0.00038 2.61066 R11 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61031 0.00011 0.00000 0.00038 0.00038 2.61070 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80429 -0.00003 0.00000 0.00012 0.00012 1.80441 A2 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A3 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A4 1.59487 0.00002 0.00000 0.00034 0.00034 1.59521 A5 1.76308 0.00005 0.00000 0.00032 0.00032 1.76340 A6 2.00194 -0.00001 0.00000 -0.00024 -0.00024 2.00171 A7 2.12331 0.00014 0.00000 0.00022 0.00022 2.12353 A8 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A9 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A10 1.80419 -0.00002 0.00000 0.00021 0.00021 1.80439 A11 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08845 A12 2.07411 0.00002 0.00000 -0.00001 -0.00001 2.07410 A13 1.76429 0.00001 0.00000 0.00012 0.00012 1.76441 A14 1.59440 0.00001 0.00000 0.00054 0.00054 1.59494 A15 2.00173 0.00000 0.00000 -0.00025 -0.00025 2.00148 A16 1.80419 -0.00002 0.00000 0.00021 0.00021 1.80439 A17 1.59440 0.00001 0.00000 0.00054 0.00054 1.59494 A18 1.76429 0.00001 0.00000 0.00012 0.00012 1.76441 A19 2.07411 0.00002 0.00000 -0.00001 -0.00001 2.07410 A20 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08845 A21 2.00173 0.00000 0.00000 -0.00025 -0.00025 2.00148 A22 2.12331 0.00014 0.00000 0.00022 0.00022 2.12353 A23 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05022 A24 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A25 1.80429 -0.00003 0.00000 0.00012 0.00012 1.80441 A26 1.59487 0.00002 0.00000 0.00034 0.00034 1.59521 A27 1.76308 0.00005 0.00000 0.00032 0.00032 1.76340 A28 2.07475 -0.00002 0.00000 -0.00024 -0.00024 2.07451 A29 2.08815 0.00000 0.00000 0.00006 0.00006 2.08821 A30 2.00194 -0.00001 0.00000 -0.00024 -0.00024 2.00171 D1 -1.13081 0.00003 0.00000 0.00049 0.00049 -1.13033 D2 1.64021 -0.00003 0.00000 -0.00146 -0.00146 1.63875 D3 0.60007 0.00003 0.00000 0.00088 0.00088 0.60096 D4 -2.91209 -0.00003 0.00000 -0.00106 -0.00106 -2.91315 D5 -3.07133 -0.00002 0.00000 -0.00003 -0.00003 -3.07136 D6 -0.30030 -0.00008 0.00000 -0.00197 -0.00197 -0.30227 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09697 -0.00002 0.00000 -0.00013 -0.00013 2.09684 D9 -2.17029 -0.00002 0.00000 -0.00025 -0.00025 -2.17055 D10 -2.09697 0.00002 0.00000 0.00013 0.00013 -2.09684 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01592 0.00000 0.00000 -0.00013 -0.00013 2.01580 D13 2.17029 0.00002 0.00000 0.00025 0.00025 2.17055 D14 -2.01592 0.00000 0.00000 0.00013 0.00013 -2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13076 -0.00003 0.00000 -0.00044 -0.00044 1.13032 D17 3.07293 -0.00003 0.00000 -0.00023 -0.00023 3.07270 D18 -0.59930 -0.00004 0.00000 -0.00120 -0.00120 -0.60050 D19 -1.64025 0.00003 0.00000 0.00150 0.00150 -1.63874 D20 0.30192 0.00002 0.00000 0.00172 0.00172 0.30364 D21 2.91288 0.00002 0.00000 0.00075 0.00075 2.91363 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09616 -0.00002 0.00000 -0.00018 -0.00018 -2.09634 D24 2.17129 -0.00002 0.00000 -0.00006 -0.00006 2.17123 D25 -2.17129 0.00002 0.00000 0.00006 0.00006 -2.17123 D26 2.01574 0.00000 0.00000 -0.00012 -0.00012 2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09616 0.00002 0.00000 0.00018 0.00018 2.09634 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01574 0.00000 0.00000 0.00012 0.00012 -2.01562 D31 -1.13076 0.00003 0.00000 0.00044 0.00044 -1.13032 D32 1.64025 -0.00003 0.00000 -0.00150 -0.00150 1.63874 D33 0.59930 0.00004 0.00000 0.00120 0.00120 0.60050 D34 -2.91288 -0.00002 0.00000 -0.00075 -0.00075 -2.91363 D35 -3.07293 0.00003 0.00000 0.00023 0.00023 -3.07270 D36 -0.30192 -0.00002 0.00000 -0.00172 -0.00172 -0.30364 D37 1.13081 -0.00003 0.00000 -0.00049 -0.00049 1.13033 D38 -0.60007 -0.00003 0.00000 -0.00088 -0.00088 -0.60096 D39 3.07133 0.00002 0.00000 0.00003 0.00003 3.07136 D40 -1.64021 0.00003 0.00000 0.00146 0.00146 -1.63875 D41 2.91209 0.00003 0.00000 0.00106 0.00106 2.91315 D42 0.30030 0.00008 0.00000 0.00197 0.00197 0.30227 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-6.453547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561059 0.216918 1.108281 2 6 0 2.017825 0.571049 -0.111591 3 6 0 0.907554 -0.071033 -0.624991 4 6 0 -0.639296 0.423717 0.768513 5 6 0 0.008662 1.213667 1.698395 6 6 0 1.014250 0.711655 2.501748 7 1 0 2.536480 -0.814644 1.406974 8 1 0 3.384357 0.779783 1.506650 9 1 0 2.240351 1.554909 -0.487248 10 1 0 0.473717 0.271842 -1.545621 11 1 0 0.780850 -1.120351 -0.432909 12 1 0 -0.803488 -0.613610 0.994367 13 1 0 -1.371860 0.862138 0.116996 14 1 0 -0.026157 2.279837 1.554571 15 1 0 0.951761 -0.307782 2.834594 16 1 0 1.540355 1.369575 3.167848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.074217 2.120186 2.708365 3.467957 3.254050 8 H 1.073935 2.128306 3.376734 4.106265 3.408862 9 H 2.106843 1.076391 2.106896 3.338997 3.142279 10 H 3.376863 2.128435 1.073936 2.572369 3.409831 11 H 2.707895 2.119949 1.074252 2.417514 3.253670 12 H 3.467410 3.253670 2.417514 1.074252 2.119949 13 H 4.106921 3.409831 2.572369 1.073936 2.128435 14 H 3.338937 3.142279 3.338997 2.106896 1.076391 15 H 2.417706 3.254050 3.467957 2.708365 2.120186 16 H 2.571434 3.408862 4.106265 3.376734 2.128306 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571434 1.808599 0.000000 9 H 3.338937 3.048041 2.425943 0.000000 10 H 4.106921 3.762082 4.248080 2.426399 0.000000 11 H 3.467410 2.561418 3.761735 3.047968 1.808496 12 H 2.707895 3.371357 4.443201 4.020276 2.977720 13 H 3.376863 4.444183 4.955757 3.727346 2.553213 14 H 2.106843 4.020536 3.726133 3.135539 3.727346 15 H 1.074217 2.192337 2.977207 4.020536 4.444183 16 H 1.073935 2.977207 2.551035 3.726133 4.955757 11 12 13 14 15 11 H 0.000000 12 H 2.191810 0.000000 13 H 2.977720 1.808496 0.000000 14 H 4.020276 3.047968 2.426399 0.000000 15 H 3.371357 2.561418 3.762082 3.048041 0.000000 16 H 4.443201 3.761735 4.248080 2.425943 1.808599 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 -0.691892 1.004177 1.069945 2 6 0 0.371675 0.182506 1.389761 3 6 0 0.371675 -1.161475 1.069974 4 6 0 0.371675 -1.161475 -1.069974 5 6 0 0.371675 0.182506 -1.389761 6 6 0 -0.691892 1.004177 -1.069945 7 1 0 -1.686383 0.598909 1.096169 8 1 0 -0.630753 2.056479 1.275518 9 1 0 1.324511 0.650516 1.567770 10 1 0 1.241214 -1.756909 1.276607 11 1 0 -0.557339 -1.700248 1.095905 12 1 0 -0.557339 -1.700248 -1.095905 13 1 0 1.241214 -1.756909 -1.276607 14 1 0 1.324511 0.650516 -1.567770 15 1 0 -1.686383 0.598909 -1.096169 16 1 0 -0.630753 2.056479 -1.275518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349051 3.7587334 2.3802578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300456772 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000086 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802236 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 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 -0.000049963 0.000100555 -0.000043729 2 6 0.000061597 -0.000101495 -0.000013743 3 6 0.000045241 -0.000002799 0.000022064 4 6 0.000017800 0.000005978 0.000046785 5 6 -0.000049633 -0.000065918 0.000086461 6 6 -0.000005309 0.000086273 -0.000083956 7 1 -0.000010203 -0.000016107 -0.000001163 8 1 0.000030050 -0.000021155 -0.000040669 9 1 -0.000045222 -0.000005307 0.000036267 10 1 0.000008187 0.000036616 0.000012920 11 1 -0.000003665 -0.000001830 -0.000004400 12 1 -0.000004588 -0.000001535 -0.000003568 13 1 0.000024033 0.000031547 -0.000001355 14 1 0.000034404 -0.000030775 -0.000035465 15 1 -0.000006019 -0.000017445 -0.000004932 16 1 -0.000046710 0.000003396 0.000028481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101495 RMS 0.000040679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093594 RMS 0.000023941 Search for a saddle point. Step number 19 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20349 0.00583 0.01401 0.01456 0.01775 Eigenvalues --- 0.01983 0.03935 0.04074 0.05261 0.06110 Eigenvalues --- 0.06182 0.06273 0.06422 0.06597 0.07254 Eigenvalues --- 0.07554 0.07850 0.08223 0.08280 0.08682 Eigenvalues --- 0.09749 0.10095 0.11310 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22090 0.34417 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34496 Eigenvalues --- 0.34533 0.34597 0.35677 0.38515 0.40345 Eigenvalues --- 0.40709 0.463231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.60557 -0.57091 -0.17764 -0.17764 0.17707 R13 A1 A25 D3 D38 1 0.17707 0.11803 0.11803 0.09533 -0.09533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17707 -0.00003 -0.20349 2 R2 -0.58305 -0.57091 0.00000 0.00583 3 R3 0.00301 -0.00197 0.00000 0.01401 4 R4 0.00409 -0.00374 -0.00005 0.01456 5 R5 -0.05313 -0.17764 0.00000 0.01775 6 R6 0.00000 0.02088 0.00000 0.01983 7 R7 0.58292 0.60557 -0.00004 0.03935 8 R8 -0.00410 -0.00697 0.00000 0.04074 9 R9 -0.00302 -0.00270 0.00000 0.05261 10 R10 -0.05313 -0.17764 -0.00001 0.06110 11 R11 -0.00302 -0.00270 -0.00002 0.06182 12 R12 -0.00410 -0.00697 0.00000 0.06273 13 R13 0.05312 0.17707 0.00000 0.06422 14 R14 0.00000 0.02088 0.00000 0.06597 15 R15 0.00301 -0.00197 0.00000 0.07254 16 R16 0.00409 -0.00374 -0.00001 0.07554 17 A1 0.10997 0.11803 0.00000 0.07850 18 A2 -0.01448 -0.01618 0.00000 0.08223 19 A3 -0.04449 -0.04639 0.00000 0.08280 20 A4 0.00020 0.04827 0.00000 0.08682 21 A5 0.04300 -0.01351 -0.00001 0.09749 22 A6 -0.02090 -0.01596 -0.00002 0.10095 23 A7 -0.00001 -0.02772 0.00010 0.11310 24 A8 -0.00678 0.00991 0.00000 0.14974 25 A9 0.00678 0.01092 0.00000 0.14993 26 A10 -0.10989 -0.08125 0.00000 0.15906 27 A11 0.04459 0.05727 0.00000 0.19251 28 A12 0.01448 -0.01620 0.00007 0.22090 29 A13 -0.04297 0.05181 0.00000 0.34417 30 A14 -0.00032 -0.05871 0.00000 0.34437 31 A15 0.02092 0.00193 0.00000 0.34437 32 A16 -0.10989 -0.08125 0.00001 0.34440 33 A17 -0.00032 -0.05871 0.00000 0.34441 34 A18 -0.04297 0.05181 0.00000 0.34441 35 A19 0.01448 -0.01620 0.00001 0.34496 36 A20 0.04459 0.05727 0.00001 0.34533 37 A21 0.02092 0.00193 0.00000 0.34597 38 A22 -0.00001 -0.02772 -0.00005 0.35677 39 A23 0.00678 0.01092 0.00000 0.38515 40 A24 -0.00678 0.00991 0.00001 0.40345 41 A25 0.10997 0.11803 0.00000 0.40709 42 A26 0.00020 0.04827 -0.00016 0.46323 43 A27 0.04300 -0.01351 0.000001000.00000 44 A28 -0.01448 -0.01618 0.000001000.00000 45 A29 -0.04449 -0.04639 0.000001000.00000 46 A30 -0.02090 -0.01596 0.000001000.00000 47 D1 -0.05542 -0.02716 0.000001000.00000 48 D2 -0.05408 -0.04527 0.000001000.00000 49 D3 0.00568 0.09533 0.000001000.00000 50 D4 0.00702 0.07721 0.000001000.00000 51 D5 -0.16507 -0.07120 0.000001000.00000 52 D6 -0.16373 -0.08932 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00328 0.01676 0.000001000.00000 55 D9 -0.01295 0.00976 0.000001000.00000 56 D10 -0.00328 -0.01676 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01623 -0.00701 0.000001000.00000 59 D13 0.01295 -0.00976 0.000001000.00000 60 D14 0.01623 0.00701 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05557 -0.07344 0.000001000.00000 63 D17 -0.16518 -0.03875 0.000001000.00000 64 D18 0.00554 0.05010 0.000001000.00000 65 D19 -0.05416 -0.05512 0.000001000.00000 66 D20 -0.16376 -0.02043 0.000001000.00000 67 D21 0.00695 0.06843 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00325 0.04732 0.000001000.00000 70 D24 -0.01298 0.05253 0.000001000.00000 71 D25 0.01298 -0.05253 0.000001000.00000 72 D26 0.01623 -0.00522 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00325 -0.04732 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01623 0.00522 0.000001000.00000 77 D31 0.05557 0.07344 0.000001000.00000 78 D32 0.05416 0.05512 0.000001000.00000 79 D33 -0.00554 -0.05010 0.000001000.00000 80 D34 -0.00695 -0.06843 0.000001000.00000 81 D35 0.16518 0.03875 0.000001000.00000 82 D36 0.16376 0.02043 0.000001000.00000 83 D37 0.05542 0.02716 0.000001000.00000 84 D38 -0.00568 -0.09533 0.000001000.00000 85 D39 0.16507 0.07120 0.000001000.00000 86 D40 0.05408 0.04527 0.000001000.00000 87 D41 -0.00702 -0.07721 0.000001000.00000 88 D42 0.16373 0.08932 0.000001000.00000 RFO step: Lambda0=4.401763828D-09 Lambda=-4.34260614D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031423 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.26D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R2 4.04381 0.00004 0.00000 -0.00058 -0.00058 4.04323 R3 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R4 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R5 2.61066 -0.00006 0.00000 -0.00017 -0.00017 2.61049 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04391 0.00001 0.00000 -0.00056 -0.00056 4.04335 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61066 -0.00006 0.00000 -0.00017 -0.00017 2.61049 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.07451 0.00000 0.00000 -0.00015 -0.00015 2.07436 A3 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A4 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A5 1.76340 0.00004 0.00000 0.00047 0.00047 1.76387 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A8 2.05011 -0.00002 0.00000 -0.00019 -0.00019 2.04991 A9 2.05022 -0.00002 0.00000 -0.00028 -0.00028 2.04994 A10 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A11 2.08845 -0.00002 0.00000 -0.00029 -0.00029 2.08816 A12 2.07410 0.00001 0.00000 0.00012 0.00012 2.07422 A13 1.76441 0.00000 0.00000 -0.00010 -0.00010 1.76431 A14 1.59494 0.00000 0.00000 0.00027 0.00027 1.59521 A15 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A16 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A17 1.59494 0.00000 0.00000 0.00027 0.00027 1.59521 A18 1.76441 0.00000 0.00000 -0.00010 -0.00010 1.76431 A19 2.07410 0.00001 0.00000 0.00012 0.00012 2.07422 A20 2.08845 -0.00002 0.00000 -0.00029 -0.00029 2.08816 A21 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A22 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A23 2.05022 -0.00002 0.00000 -0.00028 -0.00028 2.04994 A24 2.05011 -0.00002 0.00000 -0.00019 -0.00019 2.04991 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A26 1.59521 0.00000 0.00000 0.00008 0.00008 1.59529 A27 1.76340 0.00004 0.00000 0.00047 0.00047 1.76387 A28 2.07451 0.00000 0.00000 -0.00015 -0.00015 2.07436 A29 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13033 0.00002 0.00000 0.00031 0.00031 -1.13001 D2 1.63875 -0.00001 0.00000 -0.00092 -0.00092 1.63783 D3 0.60096 0.00001 0.00000 0.00043 0.00043 0.60138 D4 -2.91315 -0.00002 0.00000 -0.00081 -0.00081 -2.91395 D5 -3.07136 -0.00002 0.00000 -0.00030 -0.00030 -3.07165 D6 -0.30227 -0.00005 0.00000 -0.00153 -0.00153 -0.30381 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09684 -0.00001 0.00000 -0.00011 -0.00011 2.09673 D9 -2.17055 0.00000 0.00000 -0.00010 -0.00010 -2.17065 D10 -2.09684 0.00001 0.00000 0.00011 0.00011 -2.09673 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01580 0.00001 0.00000 0.00001 0.00001 2.01581 D13 2.17055 0.00000 0.00000 0.00010 0.00010 2.17065 D14 -2.01580 -0.00001 0.00000 -0.00001 -0.00001 -2.01581 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13032 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D17 3.07270 -0.00003 0.00000 -0.00048 -0.00048 3.07222 D18 -0.60050 -0.00002 0.00000 -0.00075 -0.00075 -0.60125 D19 -1.63874 0.00001 0.00000 0.00091 0.00091 -1.63784 D20 0.30364 0.00000 0.00000 0.00074 0.00074 0.30438 D21 2.91363 0.00001 0.00000 0.00047 0.00047 2.91410 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09634 -0.00001 0.00000 -0.00022 -0.00022 -2.09656 D24 2.17123 -0.00002 0.00000 -0.00031 -0.00031 2.17092 D25 -2.17123 0.00002 0.00000 0.00031 0.00031 -2.17092 D26 2.01562 0.00001 0.00000 0.00009 0.00009 2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09634 0.00001 0.00000 0.00022 0.00022 2.09656 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01562 -0.00001 0.00000 -0.00009 -0.00009 -2.01571 D31 -1.13032 0.00002 0.00000 0.00031 0.00031 -1.13001 D32 1.63874 -0.00001 0.00000 -0.00091 -0.00091 1.63784 D33 0.60050 0.00002 0.00000 0.00075 0.00075 0.60125 D34 -2.91363 -0.00001 0.00000 -0.00047 -0.00047 -2.91410 D35 -3.07270 0.00003 0.00000 0.00048 0.00048 -3.07222 D36 -0.30364 0.00000 0.00000 -0.00074 -0.00074 -0.30438 D37 1.13033 -0.00002 0.00000 -0.00031 -0.00031 1.13001 D38 -0.60096 -0.00001 0.00000 -0.00043 -0.00043 -0.60138 D39 3.07136 0.00002 0.00000 0.00030 0.00030 3.07165 D40 -1.63875 0.00001 0.00000 0.00092 0.00092 -1.63783 D41 2.91315 0.00002 0.00000 0.00081 0.00081 2.91395 D42 0.30227 0.00005 0.00000 0.00153 0.00153 0.30381 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.149220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3643 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5482 3.3643 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9821 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8606 121.659 113.049 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6458 121.8653 112.9023 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3988 112.0147 112.9209 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0356 98.0324 111.4217 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6895 116.4752 106.652 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6695 125.2996 125.2996 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4626 118.9768 115.7192 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4689 115.7192 118.9768 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 100.0 60.9821 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.6595 112.9023 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.8373 113.049 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0933 111.4217 98.0324 -DE/DX = 0.0 ! ! A14 A(4,3,11) 91.3832 112.9209 112.0147 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6764 106.652 116.4752 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3841 100.0 60.9821 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3832 112.9209 112.0147 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0933 111.4217 98.0324 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8373 113.049 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6595 112.9023 121.8653 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6764 106.652 116.4752 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 125.2996 125.2996 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4689 115.7192 118.9768 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4626 118.9768 115.7192 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9821 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3988 112.0147 112.9209 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0356 98.0324 111.4217 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8606 121.659 113.049 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6458 121.8653 112.9023 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6895 116.4752 106.652 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.763 -98.5948 -118.5996 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8937 80.6076 60.6259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4323 0.7016 1.7185 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.911 179.904 -179.056 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -175.9757 -179.5813 122.9047 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.319 -0.3789 -57.8698 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 120.1402 115.0321 120.4109 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -124.3631 -122.1007 -119.582 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1402 -115.0321 -120.4109 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.4967 122.8672 120.0071 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3631 122.1007 119.582 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.4967 -122.8672 -120.0071 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7625 118.5996 98.5948 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 176.0528 -122.9047 179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -34.4059 -1.7185 -0.7016 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.893 -60.6259 -80.6076 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 17.3974 57.8698 0.3789 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 166.9387 179.056 -179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -120.1112 -120.4109 -115.0321 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 124.4022 119.582 122.1007 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -124.4022 -119.582 -122.1007 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.4866 120.0071 122.8672 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 120.1112 120.4109 115.0321 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.4866 -120.0071 -122.8672 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7625 -118.5996 -98.5948 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.893 60.6259 80.6076 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 34.4059 1.7185 0.7016 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -166.9387 -179.056 179.904 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -176.0528 122.9047 -179.5813 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -17.3974 -57.8698 -0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.763 98.5948 118.5996 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -34.4323 -0.7016 -1.7185 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 175.9757 179.5813 -122.9047 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8937 -80.6076 -60.6259 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 166.911 -179.904 179.056 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 17.319 0.3789 57.8698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561059 0.216918 1.108281 2 6 0 2.017825 0.571049 -0.111591 3 6 0 0.907554 -0.071033 -0.624991 4 6 0 -0.639296 0.423717 0.768513 5 6 0 0.008662 1.213667 1.698395 6 6 0 1.014250 0.711655 2.501748 7 1 0 2.536480 -0.814644 1.406974 8 1 0 3.384357 0.779783 1.506650 9 1 0 2.240351 1.554909 -0.487248 10 1 0 0.473717 0.271842 -1.545621 11 1 0 0.780850 -1.120351 -0.432909 12 1 0 -0.803488 -0.613610 0.994367 13 1 0 -1.371860 0.862138 0.116996 14 1 0 -0.026157 2.279837 1.554571 15 1 0 0.951761 -0.307782 2.834594 16 1 0 1.540355 1.369575 3.167848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.074217 2.120186 2.708365 3.467957 3.254050 8 H 1.073935 2.128306 3.376734 4.106265 3.408862 9 H 2.106843 1.076391 2.106896 3.338997 3.142279 10 H 3.376863 2.128435 1.073936 2.572369 3.409831 11 H 2.707895 2.119949 1.074252 2.417514 3.253670 12 H 3.467410 3.253670 2.417514 1.074252 2.119949 13 H 4.106921 3.409831 2.572369 1.073936 2.128435 14 H 3.338937 3.142279 3.338997 2.106896 1.076391 15 H 2.417706 3.254050 3.467957 2.708365 2.120186 16 H 2.571434 3.408862 4.106265 3.376734 2.128306 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571434 1.808599 0.000000 9 H 3.338937 3.048041 2.425943 0.000000 10 H 4.106921 3.762082 4.248080 2.426399 0.000000 11 H 3.467410 2.561418 3.761735 3.047968 1.808496 12 H 2.707895 3.371357 4.443201 4.020276 2.977720 13 H 3.376863 4.444183 4.955757 3.727346 2.553213 14 H 2.106843 4.020536 3.726133 3.135539 3.727346 15 H 1.074217 2.192337 2.977207 4.020536 4.444183 16 H 1.073935 2.977207 2.551035 3.726133 4.955757 11 12 13 14 15 11 H 0.000000 12 H 2.191810 0.000000 13 H 2.977720 1.808496 0.000000 14 H 4.020276 3.047968 2.426399 0.000000 15 H 3.371357 2.561418 3.762082 3.048041 0.000000 16 H 4.443201 3.761735 4.248080 2.425943 1.808599 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 -0.691892 1.004177 1.069945 2 6 0 0.371675 0.182506 1.389761 3 6 0 0.371675 -1.161475 1.069974 4 6 0 0.371675 -1.161475 -1.069974 5 6 0 0.371675 0.182506 -1.389761 6 6 0 -0.691892 1.004177 -1.069945 7 1 0 -1.686383 0.598909 1.096169 8 1 0 -0.630753 2.056479 1.275518 9 1 0 1.324511 0.650516 1.567770 10 1 0 1.241214 -1.756909 1.276607 11 1 0 -0.557339 -1.700248 1.095905 12 1 0 -0.557339 -1.700248 -1.095905 13 1 0 1.241214 -1.756909 -1.276607 14 1 0 1.324511 0.650516 -1.567770 15 1 0 -1.686383 0.598909 -1.096169 16 1 0 -0.630753 2.056479 -1.275518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349051 3.7587334 2.3802578 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63442 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 8 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 9 H -0.043429 0.407740 -0.043419 0.000470 -0.000296 0.000475 10 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 11 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 12 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 13 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 14 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043429 15 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 16 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 7 8 9 10 11 12 1 C 0.395204 0.392445 -0.043429 0.003244 0.000913 0.000333 2 C -0.054283 -0.044215 0.407740 -0.044182 -0.054342 -0.000075 3 C 0.000912 0.003246 -0.043419 0.392447 0.395202 -0.016303 4 C 0.000331 0.000120 0.000470 -0.009486 -0.016303 0.395202 5 C -0.000076 0.000419 -0.000296 0.000416 -0.000075 -0.054342 6 C -0.016281 -0.009506 0.000475 0.000120 0.000333 0.000913 7 H 0.477358 -0.023481 0.002370 -0.000029 0.001744 -0.000069 8 H -0.023481 0.468326 -0.002365 -0.000059 -0.000029 -0.000004 9 H 0.002370 -0.002365 0.469642 -0.002364 0.002373 -0.000006 10 H -0.000029 -0.000059 -0.002364 0.468318 -0.023494 0.000227 11 H 0.001744 -0.000029 0.002373 -0.023494 0.477491 -0.001579 12 H -0.000069 -0.000004 -0.000006 0.000227 -0.001579 0.477491 13 H -0.000004 -0.000001 -0.000007 -0.000080 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000007 -0.000006 0.002373 15 H -0.001577 0.000227 -0.000006 -0.000004 -0.000069 0.001744 16 H 0.000227 -0.000082 -0.000007 -0.000001 -0.000004 -0.000029 13 14 15 16 1 C 0.000120 0.000475 -0.016281 -0.009506 2 C 0.000416 -0.000296 -0.000076 0.000419 3 C -0.009486 0.000470 0.000331 0.000120 4 C 0.392447 -0.043419 0.000912 0.003246 5 C -0.044182 0.407740 -0.054283 -0.044215 6 C 0.003244 -0.043429 0.395204 0.392445 7 H -0.000004 -0.000006 -0.001577 0.000227 8 H -0.000001 -0.000007 0.000227 -0.000082 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H -0.000080 -0.000007 -0.000004 -0.000001 11 H 0.000227 -0.000006 -0.000069 -0.000004 12 H -0.023494 0.002373 0.001744 -0.000029 13 H 0.468318 -0.002364 -0.000029 -0.000059 14 H -0.002364 0.469642 0.002370 -0.002365 15 H -0.000029 0.002370 0.477358 -0.023481 16 H -0.000059 -0.002365 -0.023481 0.468326 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.217662 8 H 0.214966 9 H 0.208787 10 H 0.214933 11 H 0.217618 12 H 0.217618 13 H 0.214933 14 H 0.208787 15 H 0.217662 16 H 0.214966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= 0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= 2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5774 YYYY= -267.2316 ZZZZ= -435.1629 XXXY= 44.7616 XXXZ= 0.0000 YYYX= 41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0164 N-N= 2.288300456772D+02 E-N=-9.960053076276D+02 KE= 2.312128819878D+02 Symmetry A' KE= 1.154362207578D+02 Symmetry A" KE= 1.157766612300D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C6H10|JC6613|12-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,2.5610585128,0.2169178854,1.1082809476|C,2 .0178245547,0.5710489049,-0.1115908522|C,0.9075541604,-0.0710330433,-0 .6249905859|C,-0.639295946,0.4237169215,0.7685132713|C,0.0086617312,1. 2136665911,1.6983945709|C,1.014249546,0.711654692,2.5017477435|H,2.536 4804719,-0.8146442444,1.4069741635|H,3.384357475,0.7797831675,1.506649 8876|H,2.240351137,1.5549093726,-0.4872476449|H,0.4737170722,0.2718419 923,-1.545620739|H,0.7808502609,-1.1203506478,-0.4329089446|H,-0.80348 83073,-0.6136102419,0.9943669737|H,-1.3718599068,0.862137808,0.1169958 445|H,-0.0261571874,2.2798373466,1.5545714553|H,0.9517606521,-0.307781 8976,2.8345935381|H,1.5403548184,1.3695754464,3.1678482183||Version=EM 64W-G09RevD.01|State=1-A'|HF=-231.6028022|RMSD=1.579e-009|RMSF=4.068e- 005|Dipole=-0.0053119,-0.060147,0.0154582|Quadrupole=-1.1770926,1.7042 443,-0.5271516,1.104626,3.1941149,-0.9438628|PG=CS [X(C6H10)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 17:32:52 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5610585128,0.2169178854,1.1082809476 C,0,2.0178245547,0.5710489049,-0.1115908522 C,0,0.9075541604,-0.0710330433,-0.6249905859 C,0,-0.639295946,0.4237169215,0.7685132713 C,0,0.0086617312,1.2136665911,1.6983945709 C,0,1.014249546,0.711654692,2.5017477435 H,0,2.5364804719,-0.8146442444,1.4069741635 H,0,3.384357475,0.7797831675,1.5066498876 H,0,2.240351137,1.5549093726,-0.4872476449 H,0,0.4737170722,0.2718419923,-1.545620739 H,0,0.7808502609,-1.1203506478,-0.4329089446 H,0,-0.8034883073,-0.6136102419,0.9943669737 H,0,-1.3718599068,0.862137808,0.1169958445 H,0,-0.0261571874,2.2798373466,1.5545714553 H,0,0.9517606521,-0.3077818976,2.8345935381 H,0,1.5403548184,1.3695754464,3.1678482183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8606 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6458 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3988 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0356 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6695 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4626 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4689 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.6595 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 118.8373 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 101.0933 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 91.3832 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6764 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3841 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 91.3832 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0933 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8373 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6595 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6764 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6695 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4689 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4626 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0356 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6458 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6895 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.763 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 93.8937 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.4323 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -166.911 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -175.9757 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -17.319 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 120.1402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -124.3631 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.1402 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 115.4967 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.3631 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -115.4967 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7625 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 176.0528 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -34.4059 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -93.893 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 17.3974 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 166.9387 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -120.1112 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 124.4022 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -124.4022 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 115.4866 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 120.1112 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -115.4866 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7625 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.893 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 34.4059 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -166.9387 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -176.0528 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -17.3974 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.763 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -34.4323 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 175.9757 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8937 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 166.911 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 17.319 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 2.561059 0.216918 1.108281 2 6 0 2.017825 0.571049 -0.111591 3 6 0 0.907554 -0.071033 -0.624991 4 6 0 -0.639296 0.423717 0.768513 5 6 0 0.008662 1.213667 1.698395 6 6 0 1.014250 0.711655 2.501748 7 1 0 2.536480 -0.814644 1.406974 8 1 0 3.384357 0.779783 1.506650 9 1 0 2.240351 1.554909 -0.487248 10 1 0 0.473717 0.271842 -1.545621 11 1 0 0.780850 -1.120351 -0.432909 12 1 0 -0.803488 -0.613610 0.994367 13 1 0 -1.371860 0.862138 0.116996 14 1 0 -0.026157 2.279837 1.554571 15 1 0 0.951761 -0.307782 2.834594 16 1 0 1.540355 1.369575 3.167848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.074217 2.120186 2.708365 3.467957 3.254050 8 H 1.073935 2.128306 3.376734 4.106265 3.408862 9 H 2.106843 1.076391 2.106896 3.338997 3.142279 10 H 3.376863 2.128435 1.073936 2.572369 3.409831 11 H 2.707895 2.119949 1.074252 2.417514 3.253670 12 H 3.467410 3.253670 2.417514 1.074252 2.119949 13 H 4.106921 3.409831 2.572369 1.073936 2.128435 14 H 3.338937 3.142279 3.338997 2.106896 1.076391 15 H 2.417706 3.254050 3.467957 2.708365 2.120186 16 H 2.571434 3.408862 4.106265 3.376734 2.128306 6 7 8 9 10 6 C 0.000000 7 H 2.417706 0.000000 8 H 2.571434 1.808599 0.000000 9 H 3.338937 3.048041 2.425943 0.000000 10 H 4.106921 3.762082 4.248080 2.426399 0.000000 11 H 3.467410 2.561418 3.761735 3.047968 1.808496 12 H 2.707895 3.371357 4.443201 4.020276 2.977720 13 H 3.376863 4.444183 4.955757 3.727346 2.553213 14 H 2.106843 4.020536 3.726133 3.135539 3.727346 15 H 1.074217 2.192337 2.977207 4.020536 4.444183 16 H 1.073935 2.977207 2.551035 3.726133 4.955757 11 12 13 14 15 11 H 0.000000 12 H 2.191810 0.000000 13 H 2.977720 1.808496 0.000000 14 H 4.020276 3.047968 2.426399 0.000000 15 H 3.371357 2.561418 3.762082 3.048041 0.000000 16 H 4.443201 3.761735 4.248080 2.425943 1.808599 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 -0.691892 1.004177 1.069945 2 6 0 0.371675 0.182506 1.389761 3 6 0 0.371675 -1.161475 1.069974 4 6 0 0.371675 -1.161475 -1.069974 5 6 0 0.371675 0.182506 -1.389761 6 6 0 -0.691892 1.004177 -1.069945 7 1 0 -1.686383 0.598909 1.096169 8 1 0 -0.630753 2.056479 1.275518 9 1 0 1.324511 0.650516 1.567770 10 1 0 1.241214 -1.756909 1.276607 11 1 0 -0.557339 -1.700248 1.095905 12 1 0 -0.557339 -1.700248 -1.095905 13 1 0 1.241214 -1.756909 -1.276607 14 1 0 1.324511 0.650516 -1.567770 15 1 0 -1.686383 0.598909 -1.096169 16 1 0 -0.630753 2.056479 -1.275518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349051 3.7587334 2.3802578 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300456772 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_boat_qst2_boatshape4.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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802236 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.28D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.67D-16 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.44D-03 1.25D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.70D-05 1.24D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.10D-07 1.51D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.25D-09 1.96D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.65D-11 1.33D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.55D-13 1.13D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.96D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11086 2.63442 Alpha virt. eigenvalues -- 2.69597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439273 -0.105839 -0.020012 -0.033005 0.081098 2 C 0.439273 5.281997 0.439219 -0.032994 -0.086041 -0.033005 3 C -0.105839 0.439219 5.342094 0.081190 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081190 5.342094 0.439219 -0.105839 5 C -0.033005 -0.086041 -0.032994 0.439219 5.281997 0.439273 6 C 0.081098 -0.033005 -0.020012 -0.105839 0.439273 5.342199 7 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 8 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 9 H -0.043429 0.407740 -0.043419 0.000470 -0.000296 0.000475 10 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 11 H 0.000913 -0.054342 0.395202 -0.016303 -0.000075 0.000333 12 H 0.000333 -0.000075 -0.016303 0.395202 -0.054342 0.000913 13 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 14 H 0.000475 -0.000296 0.000470 -0.043419 0.407740 -0.043429 15 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 16 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 7 8 9 10 11 12 1 C 0.395204 0.392445 -0.043429 0.003244 0.000913 0.000333 2 C -0.054283 -0.044215 0.407740 -0.044182 -0.054342 -0.000075 3 C 0.000912 0.003246 -0.043419 0.392447 0.395202 -0.016303 4 C 0.000331 0.000120 0.000470 -0.009486 -0.016303 0.395202 5 C -0.000076 0.000419 -0.000296 0.000416 -0.000075 -0.054342 6 C -0.016281 -0.009506 0.000475 0.000120 0.000333 0.000913 7 H 0.477358 -0.023481 0.002370 -0.000029 0.001744 -0.000069 8 H -0.023481 0.468326 -0.002365 -0.000059 -0.000029 -0.000004 9 H 0.002370 -0.002365 0.469642 -0.002364 0.002373 -0.000006 10 H -0.000029 -0.000059 -0.002364 0.468318 -0.023494 0.000227 11 H 0.001744 -0.000029 0.002373 -0.023494 0.477491 -0.001579 12 H -0.000069 -0.000004 -0.000006 0.000227 -0.001579 0.477491 13 H -0.000004 -0.000001 -0.000007 -0.000080 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000007 -0.000006 0.002373 15 H -0.001577 0.000227 -0.000006 -0.000004 -0.000069 0.001744 16 H 0.000227 -0.000082 -0.000007 -0.000001 -0.000004 -0.000029 13 14 15 16 1 C 0.000120 0.000475 -0.016281 -0.009506 2 C 0.000416 -0.000296 -0.000076 0.000419 3 C -0.009486 0.000470 0.000331 0.000120 4 C 0.392447 -0.043419 0.000912 0.003246 5 C -0.044182 0.407740 -0.054283 -0.044215 6 C 0.003244 -0.043429 0.395204 0.392445 7 H -0.000004 -0.000006 -0.001577 0.000227 8 H -0.000001 -0.000007 0.000227 -0.000082 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H -0.000080 -0.000007 -0.000004 -0.000001 11 H 0.000227 -0.000006 -0.000069 -0.000004 12 H -0.023494 0.002373 0.001744 -0.000029 13 H 0.468318 -0.002364 -0.000029 -0.000059 14 H -0.002364 0.469642 0.002370 -0.002365 15 H -0.000029 0.002370 0.477358 -0.023481 16 H -0.000059 -0.002365 -0.023481 0.468326 Mulliken charges: 1 1 C -0.427234 2 C -0.219553 3 C -0.427179 4 C -0.427179 5 C -0.219553 6 C -0.427234 7 H 0.217662 8 H 0.214966 9 H 0.208787 10 H 0.214933 11 H 0.217618 12 H 0.217618 13 H 0.214933 14 H 0.208787 15 H 0.217662 16 H 0.214966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 APT charges: 1 1 C 0.064225 2 C -0.168816 3 C 0.064388 4 C 0.064388 5 C -0.168816 6 C 0.064225 7 H 0.003731 8 H 0.004967 9 H 0.022932 10 H 0.004917 11 H 0.003654 12 H 0.003654 13 H 0.004917 14 H 0.022932 15 H 0.003731 16 H 0.004967 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072924 2 C -0.145883 3 C 0.072959 4 C 0.072959 5 C -0.145883 6 C 0.072924 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8219 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= -0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2846 YYY= 1.3941 ZZZ= 0.0000 XYY= 0.2884 XXY= -1.3866 XXZ= 0.0000 XZZ= 2.0279 YZZ= 0.9852 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5774 YYYY= -267.2316 ZZZZ= -435.1629 XXXY= 44.7616 XXXZ= 0.0000 YYYX= 41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2782 XXZZ= -83.8504 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0164 N-N= 2.288300456772D+02 E-N=-9.960053076227D+02 KE= 2.312128819852D+02 Symmetry A' KE= 1.154362207583D+02 Symmetry A" KE= 1.157766612268D+02 Exact polarizability: 54.977 -9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.756 -10.513 68.998 0.000 0.000 59.553 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 --- -840.2180 -1.5734 -0.0013 -0.0009 -0.0007 4.2506 Low frequencies --- 7.7866 155.3790 382.0858 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4885275 0.9938798 6.2426702 Diagonal vibrational hyperpolarizability: -4.9378048 -10.7992064 0.0000000 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 -- -840.2180 155.3790 382.0858 Red. masses -- 8.4475 2.2247 5.3923 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6117 0.0000 0.0605 Raman Activ -- 27.0417 0.1945 42.0983 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.40 0.12 0.11 0.01 0.00 0.01 0.29 2 6 -0.05 0.11 0.00 0.02 -0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 -0.03 -0.01 0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 0.03 -0.01 0.01 -0.01 -0.29 5 6 -0.05 0.11 0.00 -0.02 0.04 0.00 0.00 0.00 -0.19 6 6 0.05 -0.04 -0.40 -0.12 -0.11 0.01 0.00 0.01 -0.29 7 1 0.05 -0.04 -0.27 0.06 0.27 0.12 0.00 0.00 0.08 8 1 0.02 0.03 0.02 0.31 0.11 -0.05 -0.02 0.01 0.28 9 1 -0.02 0.05 0.00 0.08 -0.17 0.00 -0.03 -0.01 0.36 10 1 -0.03 0.00 -0.02 -0.28 -0.18 0.05 0.00 -0.02 0.28 11 1 0.00 -0.07 0.27 -0.25 0.12 -0.12 0.00 0.00 0.08 12 1 0.00 -0.07 -0.27 0.25 -0.12 -0.12 0.00 0.00 -0.08 13 1 -0.03 0.00 0.02 0.28 0.18 0.05 0.00 -0.02 -0.28 14 1 -0.02 0.05 0.00 -0.08 0.17 0.00 -0.03 -0.01 -0.36 15 1 0.05 -0.04 0.27 -0.06 -0.27 0.12 0.00 0.00 -0.08 16 1 0.02 0.03 -0.02 -0.31 -0.11 -0.05 -0.02 0.01 -0.28 4 5 6 A" A" A' Frequencies -- 395.2668 442.0161 459.4123 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1927 0.0036 Raman Activ -- 21.0868 18.1848 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.13 0.21 0.08 0.04 -0.08 0.02 0.06 -0.07 2 6 -0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 -0.05 0.14 3 6 -0.03 0.17 -0.21 0.08 0.04 -0.08 0.07 -0.02 -0.07 4 6 0.03 -0.17 -0.21 -0.08 -0.04 -0.08 0.07 -0.02 0.07 5 6 0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 -0.05 -0.14 6 6 0.11 -0.13 0.21 -0.08 -0.04 -0.08 0.02 0.06 0.07 7 1 -0.11 0.13 0.22 0.05 0.10 -0.24 -0.04 0.21 -0.18 8 1 -0.10 0.12 0.23 0.08 0.04 -0.04 0.13 0.04 0.03 9 1 -0.07 0.15 0.00 -0.06 -0.03 0.54 -0.16 -0.08 0.47 10 1 -0.04 0.16 -0.23 0.08 0.04 -0.04 0.11 0.08 0.03 11 1 -0.04 0.17 -0.22 0.11 -0.02 -0.24 0.14 -0.16 -0.18 12 1 0.04 -0.17 -0.22 -0.11 0.02 -0.24 0.14 -0.16 0.18 13 1 0.04 -0.16 -0.23 -0.08 -0.04 -0.04 0.11 0.08 -0.03 14 1 0.07 -0.15 0.00 0.06 0.03 0.54 -0.16 -0.08 -0.47 15 1 0.11 -0.13 0.22 -0.05 -0.10 -0.24 -0.04 0.21 0.18 16 1 0.10 -0.12 0.23 -0.08 -0.04 -0.04 0.13 0.04 -0.03 7 8 9 A" A' A' Frequencies -- 459.8615 494.3105 858.5540 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7783 0.0418 0.1411 Raman Activ -- 0.6402 8.2094 5.1448 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 0.02 -0.08 -0.05 0.00 0.04 0.00 2 6 0.11 0.05 0.03 0.07 0.04 0.10 0.00 0.00 -0.13 3 6 -0.06 0.07 -0.01 -0.05 0.07 -0.05 0.03 -0.03 0.00 4 6 0.06 -0.07 -0.01 -0.05 0.07 0.05 0.03 -0.03 0.00 5 6 -0.11 -0.05 0.03 0.07 0.04 -0.10 0.00 0.00 0.13 6 6 -0.01 0.09 -0.02 0.02 -0.08 0.05 0.00 0.04 0.00 7 1 0.12 -0.35 -0.09 0.11 -0.30 -0.12 0.04 -0.07 -0.22 8 1 -0.27 -0.09 0.03 -0.24 -0.08 0.01 -0.13 -0.03 0.37 9 1 0.09 0.04 0.13 0.04 0.02 0.31 -0.06 -0.03 0.23 10 1 -0.23 -0.16 0.03 -0.21 -0.14 0.01 -0.10 -0.08 0.39 11 1 -0.20 0.30 -0.09 -0.17 0.27 -0.12 -0.03 0.07 -0.20 12 1 0.20 -0.30 -0.09 -0.17 0.27 0.12 -0.03 0.07 0.20 13 1 0.23 0.16 0.03 -0.21 -0.14 -0.01 -0.10 -0.08 -0.39 14 1 -0.09 -0.04 0.13 0.04 0.02 -0.31 -0.06 -0.03 -0.23 15 1 -0.12 0.35 -0.09 0.11 -0.30 0.12 0.04 -0.07 0.22 16 1 0.27 0.09 0.03 -0.24 -0.08 -0.01 -0.13 -0.03 -0.37 10 11 12 A' A" A' Frequencies -- 865.3424 872.1679 886.1043 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7687 71.8107 7.4837 Raman Activ -- 1.1293 6.2381 0.6320 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 -0.01 -0.03 -0.03 -0.02 -0.03 0.01 2 6 -0.03 0.06 0.00 0.00 0.00 0.13 -0.01 0.01 0.00 3 6 -0.02 -0.04 0.04 -0.03 0.02 -0.03 0.04 0.00 -0.01 4 6 -0.02 -0.04 -0.04 0.03 -0.02 -0.03 0.04 0.00 0.01 5 6 -0.03 0.06 0.00 0.00 0.00 0.13 -0.01 0.01 0.00 6 6 0.04 -0.01 0.04 0.01 0.03 -0.03 -0.02 -0.03 -0.01 7 1 0.08 -0.09 -0.37 -0.02 0.01 0.12 -0.09 0.15 0.18 8 1 -0.06 0.04 -0.30 0.03 0.03 -0.38 0.21 0.03 -0.37 9 1 -0.03 0.06 -0.01 0.08 0.04 -0.39 -0.04 0.08 0.00 10 1 0.01 0.08 0.28 0.04 0.01 -0.38 -0.15 -0.15 0.37 11 1 0.03 -0.12 0.38 -0.01 -0.02 0.12 -0.07 0.17 -0.18 12 1 0.03 -0.12 -0.38 0.01 0.02 0.12 -0.07 0.17 0.18 13 1 0.01 0.08 -0.28 -0.04 -0.01 -0.38 -0.15 -0.15 -0.37 14 1 -0.03 0.06 0.01 -0.08 -0.04 -0.39 -0.04 0.08 0.00 15 1 0.08 -0.09 0.37 0.02 -0.01 0.12 -0.09 0.15 -0.18 16 1 -0.06 0.04 0.30 -0.03 -0.03 -0.38 0.21 0.03 0.37 13 14 15 A" A" A' Frequencies -- 981.2138 1085.1662 1105.7659 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6390 Raman Activ -- 0.7755 3.8299 7.1574 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.00 -0.02 -0.02 -0.01 0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.11 3 6 -0.07 0.00 0.00 0.03 0.00 0.01 -0.05 0.09 0.04 4 6 0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.11 6 6 -0.05 -0.05 0.00 0.02 0.02 -0.01 0.04 -0.10 -0.04 7 1 0.13 -0.16 -0.27 -0.12 0.23 -0.24 -0.02 0.07 -0.09 8 1 -0.22 0.02 0.27 0.20 -0.07 0.25 0.30 -0.08 -0.18 9 1 0.06 -0.13 0.00 -0.09 0.17 0.00 -0.10 -0.05 0.41 10 1 0.12 0.18 -0.27 -0.06 -0.20 -0.25 0.12 0.29 -0.18 11 1 0.05 -0.20 0.27 -0.11 0.23 0.24 0.04 -0.06 -0.09 12 1 -0.05 0.20 0.27 0.11 -0.23 0.24 0.04 -0.06 0.09 13 1 -0.12 -0.18 -0.27 0.06 0.20 -0.25 0.12 0.29 0.18 14 1 -0.06 0.13 0.00 0.09 -0.17 0.00 -0.10 -0.05 -0.41 15 1 -0.13 0.16 -0.27 0.12 -0.23 -0.24 -0.02 0.07 0.09 16 1 0.22 -0.02 0.27 -0.20 0.07 0.25 0.30 -0.08 0.18 16 17 18 A' A" A' Frequencies -- 1119.2445 1131.0146 1160.6403 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3817 0.1532 Raman Activ -- 0.0001 0.1120 19.3093 Depolar (P) -- 0.7399 0.7500 0.3199 Depolar (U) -- 0.8505 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.05 0.13 0.01 0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 0.03 0.01 0.03 -0.02 -0.01 0.03 3 6 -0.04 0.00 -0.01 0.07 -0.12 0.01 -0.02 0.06 -0.03 4 6 -0.04 0.00 0.01 -0.07 0.12 0.01 -0.02 0.06 0.03 5 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.02 -0.01 -0.03 6 6 0.02 0.03 -0.01 0.05 -0.13 0.01 0.03 -0.05 0.03 7 1 0.12 -0.22 0.25 0.03 -0.08 -0.17 0.00 0.03 0.24 8 1 -0.21 0.08 -0.19 -0.38 0.17 -0.05 0.18 -0.14 0.36 9 1 0.12 -0.24 0.00 0.07 0.03 -0.18 0.00 0.00 -0.13 10 1 0.07 0.22 0.19 -0.10 -0.40 -0.05 0.00 0.22 0.36 11 1 0.10 -0.23 -0.25 -0.05 0.07 -0.17 0.02 -0.02 0.24 12 1 0.10 -0.23 0.25 0.05 -0.07 -0.17 0.02 -0.02 -0.24 13 1 0.07 0.22 -0.19 0.10 0.40 -0.05 0.00 0.22 -0.36 14 1 0.12 -0.24 0.00 -0.07 -0.03 -0.18 0.00 0.00 0.13 15 1 0.12 -0.22 -0.25 -0.03 0.08 -0.17 0.00 0.03 -0.24 16 1 -0.21 0.08 0.19 0.38 -0.17 -0.05 0.18 -0.14 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5338 1188.1465 1198.1505 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5831 0.0000 0.0002 Raman Activ -- 2.9819 5.4067 6.9306 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 -0.02 0.06 0.05 0.02 -0.03 -0.01 0.01 0.00 3 6 0.02 0.03 -0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 -0.03 -0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 0.02 0.06 0.05 0.02 0.03 0.01 -0.01 0.00 6 6 -0.03 0.00 -0.03 -0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.04 -0.01 -0.09 -0.03 0.01 0.38 0.01 -0.02 0.36 8 1 0.01 -0.07 0.35 -0.04 0.04 -0.03 -0.01 -0.06 0.33 9 1 0.05 0.02 -0.46 -0.02 -0.01 0.44 -0.01 0.01 0.00 10 1 -0.05 0.05 0.35 0.00 -0.06 -0.03 0.06 -0.03 -0.33 11 1 0.02 0.03 -0.09 -0.01 -0.03 0.38 0.01 -0.02 -0.36 12 1 -0.02 -0.03 -0.09 -0.01 -0.03 -0.38 -0.01 0.02 -0.36 13 1 0.05 -0.05 0.35 0.00 -0.06 0.03 -0.06 0.03 -0.33 14 1 -0.05 -0.02 -0.46 -0.02 -0.01 -0.44 0.01 -0.01 0.00 15 1 -0.04 0.01 -0.09 -0.03 0.01 -0.38 -0.01 0.02 0.36 16 1 -0.01 0.07 0.35 -0.04 0.04 0.03 0.01 0.06 0.33 22 23 24 A" A' A" Frequencies -- 1218.4633 1396.3002 1403.0651 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4072 3.5283 2.1034 Raman Activ -- 3.2366 7.0405 2.6149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 0.07 -0.02 -0.02 0.09 0.02 0.03 2 6 0.00 0.00 -0.02 -0.04 0.09 0.00 -0.15 -0.07 -0.04 3 6 -0.01 0.03 0.07 -0.03 -0.06 0.02 0.07 0.06 0.03 4 6 0.01 -0.03 0.07 -0.03 -0.06 -0.02 -0.07 -0.06 0.03 5 6 0.00 0.00 -0.02 -0.04 0.09 0.00 0.15 0.07 -0.04 6 6 -0.02 0.03 0.07 0.07 -0.02 0.02 -0.09 -0.02 0.03 7 1 -0.02 0.06 -0.45 0.13 -0.15 0.23 0.24 -0.34 0.06 8 1 0.11 0.00 -0.13 0.09 -0.05 0.11 -0.06 0.05 -0.15 9 1 0.02 0.01 -0.14 -0.22 0.45 0.00 -0.16 -0.08 -0.04 10 1 0.06 0.09 -0.13 -0.01 -0.10 -0.11 0.00 -0.08 -0.15 11 1 0.03 -0.05 -0.45 0.04 -0.20 -0.23 -0.12 0.40 0.06 12 1 -0.03 0.05 -0.45 0.04 -0.20 0.23 0.12 -0.40 0.06 13 1 -0.06 -0.09 -0.13 -0.01 -0.10 0.11 0.00 0.08 -0.15 14 1 -0.02 -0.01 -0.14 -0.22 0.45 0.00 0.16 0.08 -0.04 15 1 0.02 -0.06 -0.45 0.13 -0.15 -0.23 -0.24 0.34 0.06 16 1 -0.11 0.00 -0.13 0.09 -0.05 -0.11 0.06 -0.05 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6450 1423.3338 1582.8950 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4143 Raman Activ -- 9.9328 8.8687 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.01 0.07 -0.01 0.02 -0.02 -0.02 -0.02 2 6 -0.14 -0.07 -0.03 -0.03 0.06 0.00 -0.05 0.10 0.00 3 6 0.07 0.05 0.01 -0.03 -0.06 -0.02 0.03 0.01 0.02 4 6 0.07 0.05 -0.01 0.03 0.06 -0.02 0.03 0.01 -0.02 5 6 -0.14 -0.07 0.03 0.03 -0.06 0.00 -0.05 0.10 0.00 6 6 0.08 0.03 -0.01 -0.07 0.01 0.02 -0.02 -0.02 0.02 7 1 0.22 -0.32 0.20 0.13 -0.15 0.02 0.04 -0.15 -0.01 8 1 -0.09 0.05 -0.10 0.08 -0.02 -0.01 0.30 -0.06 0.08 9 1 -0.15 -0.07 -0.02 -0.27 0.56 0.00 0.22 -0.44 0.00 10 1 -0.02 -0.10 -0.10 -0.04 -0.07 0.01 -0.13 -0.27 -0.08 11 1 -0.12 0.38 0.20 0.04 -0.20 -0.02 0.09 -0.12 0.01 12 1 -0.12 0.38 -0.20 -0.04 0.20 -0.02 0.09 -0.12 -0.01 13 1 -0.02 -0.10 0.10 0.04 0.07 0.01 -0.13 -0.27 0.08 14 1 -0.15 -0.07 0.02 0.27 -0.56 0.00 0.22 -0.44 0.00 15 1 0.22 -0.32 -0.20 -0.13 0.15 0.02 0.04 -0.15 0.01 16 1 -0.09 0.05 0.10 -0.08 0.02 -0.01 0.30 -0.06 -0.08 28 29 30 A" A" A' Frequencies -- 1599.6890 1671.4133 1686.9573 Red. masses -- 1.1986 1.2689 1.4797 Frc consts -- 1.8072 2.0885 2.4811 IR Inten -- 0.0000 0.5768 0.7366 Raman Activ -- 9.3515 3.5416 22.3920 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.06 0.04 -0.01 0.07 -0.07 -0.01 2 6 0.04 -0.08 0.00 0.02 0.01 0.02 -0.05 0.08 -0.01 3 6 -0.02 -0.02 0.00 -0.01 -0.07 -0.01 0.01 -0.05 0.02 4 6 0.02 0.02 0.00 0.01 0.07 -0.01 0.01 -0.05 -0.02 5 6 -0.04 0.08 0.00 -0.02 -0.01 0.02 -0.05 0.08 0.01 6 6 -0.03 0.00 0.00 0.06 -0.04 -0.01 0.07 -0.07 0.01 7 1 -0.08 0.25 0.05 0.08 -0.31 -0.04 -0.12 0.41 0.11 8 1 -0.36 0.04 -0.03 0.37 0.01 0.03 -0.38 -0.05 0.05 9 1 -0.13 0.26 0.00 0.03 0.02 0.00 0.09 -0.21 0.00 10 1 0.19 0.31 0.03 0.23 0.29 0.03 0.13 0.09 -0.06 11 1 -0.15 0.22 -0.05 -0.20 0.26 -0.04 -0.12 0.19 -0.07 12 1 0.15 -0.22 -0.05 0.20 -0.26 -0.04 -0.12 0.19 0.07 13 1 -0.19 -0.31 0.03 -0.23 -0.29 0.03 0.13 0.09 0.06 14 1 0.13 -0.26 0.00 -0.03 -0.02 0.00 0.09 -0.21 0.00 15 1 0.08 -0.25 0.05 -0.08 0.31 -0.04 -0.12 0.41 -0.11 16 1 0.36 -0.04 -0.03 -0.37 -0.01 0.03 -0.38 -0.05 -0.05 31 32 33 A' A" A" Frequencies -- 1687.1591 1747.3296 3301.9278 Red. masses -- 1.2580 2.8505 1.0714 Frc consts -- 2.1098 5.1277 6.8820 IR Inten -- 7.8042 0.0000 0.4879 Raman Activ -- 11.5775 22.2105 20.8868 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.09 -0.10 0.02 -0.01 0.01 0.00 2 6 -0.01 -0.03 -0.02 -0.10 0.20 0.00 -0.04 -0.02 -0.01 3 6 0.00 0.09 0.00 0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.09 0.00 -0.02 0.13 -0.02 0.00 0.02 0.00 5 6 -0.01 -0.03 0.02 0.10 -0.20 0.00 0.04 0.02 -0.01 6 6 0.04 -0.02 -0.01 -0.09 0.10 0.02 0.01 -0.01 0.00 7 1 -0.06 0.22 0.04 -0.07 0.30 0.01 0.15 0.07 0.00 8 1 -0.28 0.01 -0.03 -0.18 -0.09 0.01 -0.02 -0.24 -0.04 9 1 -0.06 0.04 0.00 0.17 -0.34 0.00 0.48 0.24 0.09 10 1 -0.27 -0.32 0.00 0.18 0.09 -0.01 -0.22 0.14 -0.05 11 1 0.24 -0.32 0.09 -0.20 0.24 -0.02 0.17 0.10 0.00 12 1 0.24 -0.32 -0.09 0.20 -0.24 -0.02 -0.17 -0.10 0.00 13 1 -0.27 -0.32 0.00 -0.18 -0.09 -0.01 0.22 -0.14 -0.05 14 1 -0.06 0.04 0.00 -0.17 0.34 0.00 -0.48 -0.24 0.09 15 1 -0.06 0.22 -0.04 0.07 -0.30 0.01 -0.15 -0.07 0.00 16 1 -0.28 0.01 0.03 0.18 0.09 0.01 0.02 0.24 -0.04 34 35 36 A" A' A" Frequencies -- 3302.9197 3307.1660 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0135 27.3943 30.9816 Raman Activ -- 26.9809 77.9562 2.0219 Depolar (P) -- 0.7500 0.6979 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 2 6 0.00 -0.01 0.00 -0.05 -0.02 -0.01 0.03 0.02 0.01 3 6 0.01 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 4 6 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 5 6 0.00 0.01 0.00 -0.05 -0.02 0.01 -0.03 -0.02 0.01 6 6 0.03 -0.01 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 7 1 0.36 0.15 0.00 0.05 0.02 0.00 0.33 0.14 0.00 8 1 -0.03 -0.31 -0.05 -0.01 -0.17 -0.03 -0.02 -0.20 -0.03 9 1 0.02 0.01 0.00 0.58 0.28 0.11 -0.36 -0.18 -0.07 10 1 0.25 -0.16 0.05 -0.15 0.10 -0.03 -0.16 0.11 -0.03 11 1 -0.34 -0.19 0.00 0.05 0.03 0.00 0.30 0.17 0.00 12 1 0.34 0.19 0.00 0.05 0.03 0.00 -0.30 -0.17 0.00 13 1 -0.25 0.16 0.05 -0.15 0.10 0.03 0.16 -0.11 -0.03 14 1 -0.02 -0.01 0.00 0.58 0.28 -0.11 0.36 0.18 -0.07 15 1 -0.36 -0.15 0.00 0.05 0.02 0.00 -0.33 -0.14 0.00 16 1 0.03 0.31 -0.05 -0.01 -0.17 0.03 0.02 0.20 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5516 3324.6708 3379.8075 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9435 1.1417 0.0012 Raman Activ -- 0.3277 361.5541 23.4660 Depolar (P) -- 0.5999 0.0783 0.7500 Depolar (U) -- 0.7499 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 0.02 0.00 -0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 -0.03 0.00 0.05 -0.01 0.01 4 6 0.00 -0.03 -0.01 0.00 -0.03 0.00 -0.05 0.01 0.01 5 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.02 0.01 -0.03 0.02 0.00 0.02 0.04 -0.01 7 1 -0.33 -0.14 0.00 0.33 0.14 0.00 0.28 0.11 0.00 8 1 0.03 0.33 0.06 -0.02 -0.31 -0.06 0.02 0.38 0.07 9 1 0.00 0.00 0.00 -0.20 -0.10 -0.04 0.00 0.00 0.00 10 1 -0.28 0.18 -0.06 -0.25 0.17 -0.05 -0.32 0.23 -0.07 11 1 0.32 0.18 0.00 0.31 0.17 0.00 -0.27 -0.16 0.00 12 1 0.32 0.18 0.00 0.31 0.17 0.00 0.27 0.16 0.00 13 1 -0.28 0.18 0.06 -0.25 0.17 0.05 0.32 -0.23 -0.07 14 1 0.00 0.00 0.00 -0.20 -0.10 0.04 0.00 0.00 0.00 15 1 -0.33 -0.14 0.00 0.33 0.14 0.00 -0.28 -0.11 0.00 16 1 0.03 0.33 -0.06 -0.02 -0.31 0.06 -0.02 -0.38 0.07 40 41 42 A" A' A' Frequencies -- 3383.9026 3396.8656 3403.6901 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5666 12.5505 40.0658 Raman Activ -- 36.0282 91.9721 97.7888 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.03 0.04 0.01 0.03 0.04 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.05 0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 -0.01 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.02 0.04 -0.01 0.03 0.04 -0.01 0.03 0.04 0.00 7 1 0.29 0.11 0.00 -0.31 -0.12 0.00 -0.32 -0.13 0.00 8 1 0.02 0.38 0.07 -0.02 -0.35 -0.07 -0.02 -0.35 -0.06 9 1 0.13 0.07 0.03 0.00 0.00 0.00 -0.11 -0.06 -0.02 10 1 0.30 -0.21 0.07 0.30 -0.21 0.07 -0.28 0.19 -0.06 11 1 0.25 0.15 0.00 0.30 0.18 0.00 -0.29 -0.17 0.00 12 1 -0.25 -0.15 0.00 0.30 0.18 0.00 -0.29 -0.17 0.00 13 1 -0.30 0.21 0.07 0.30 -0.21 -0.07 -0.28 0.19 0.06 14 1 -0.13 -0.07 0.03 0.00 0.00 0.00 -0.11 -0.06 0.02 15 1 -0.29 -0.11 0.00 -0.31 -0.12 0.00 -0.32 -0.13 0.00 16 1 -0.02 -0.38 0.07 -0.02 -0.35 0.07 -0.02 -0.35 0.06 ------------------- - 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 -- 397.96669 480.14611 758.21250 X 0.00000 -0.44079 0.89761 Y 0.00000 0.89761 0.44079 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.8 (Joules/Mol) 95.30111 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.96 660.99 (Kelvin) 661.64 711.20 1235.27 1245.03 1254.85 1274.90 1411.75 1561.31 1590.95 1610.34 1627.28 1669.90 1672.62 1709.48 1723.87 1753.09 2008.96 2018.70 2039.67 2047.86 2277.43 2301.59 2404.79 2427.15 2427.44 2514.01 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 4862.78 4868.68 4887.33 4897.14 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257895D-56 -56.588557 -130.299967 Total V=0 0.185164D+14 13.267557 30.549679 Vib (Bot) 0.647581D-69 -69.188706 -159.312883 Vib (Bot) 1 0.130294D+01 0.114923 0.264620 Vib (Bot) 2 0.472516D+00 -0.325584 -0.749685 Vib (Bot) 3 0.452483D+00 -0.344397 -0.793004 Vib (Bot) 4 0.390469D+00 -0.408414 -0.940407 Vib (Bot) 5 0.370410D+00 -0.431318 -0.993146 Vib (Bot) 6 0.369910D+00 -0.431903 -0.994495 Vib (Bot) 7 0.334165D+00 -0.476039 -1.096121 Vib (V=0) 0.464951D+01 0.667408 1.536763 Vib (V=0) 1 0.189558D+01 0.277742 0.639525 Vib (V=0) 2 0.118795D+01 0.074797 0.172227 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113440D+01 0.054767 0.126106 Vib (V=0) 5 0.112226D+01 0.050092 0.115341 Vib (V=0) 6 0.112196D+01 0.049977 0.115077 Vib (V=0) 7 0.110139D+01 0.041940 0.096570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049962 0.000100555 -0.000043730 2 6 0.000061598 -0.000101494 -0.000013742 3 6 0.000045241 -0.000002798 0.000022064 4 6 0.000017800 0.000005978 0.000046785 5 6 -0.000049633 -0.000065918 0.000086462 6 6 -0.000005310 0.000086274 -0.000083956 7 1 -0.000010203 -0.000016107 -0.000001163 8 1 0.000030050 -0.000021155 -0.000040669 9 1 -0.000045222 -0.000005307 0.000036268 10 1 0.000008187 0.000036616 0.000012920 11 1 -0.000003665 -0.000001830 -0.000004400 12 1 -0.000004589 -0.000001535 -0.000003568 13 1 0.000024033 0.000031547 -0.000001355 14 1 0.000034404 -0.000030775 -0.000035465 15 1 -0.000006019 -0.000017445 -0.000004932 16 1 -0.000046710 0.000003396 0.000028481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101494 RMS 0.000040679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093595 RMS 0.000023941 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 --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38544 0.38608 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48483 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 -0.55524 0.55503 -0.15005 -0.15005 0.15004 R10 D41 D4 D21 D34 1 0.15004 0.11755 -0.11755 -0.11738 0.11738 Angle between quadratic step and forces= 53.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038656 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R2 4.04381 0.00004 0.00000 0.00017 0.00017 4.04398 R3 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R4 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04391 0.00001 0.00000 0.00007 0.00007 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61070 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A3 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A4 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A5 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05011 -0.00002 0.00000 -0.00021 -0.00022 2.04989 A9 2.05022 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A10 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A12 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59494 0.00000 0.00000 0.00019 0.00019 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07410 0.00001 0.00000 0.00028 0.00028 2.07439 A20 2.08845 -0.00002 0.00000 -0.00035 -0.00035 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A23 2.05022 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A24 2.05011 -0.00002 0.00000 -0.00021 -0.00022 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A27 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13033 0.00002 0.00000 0.00018 0.00018 -1.13015 D2 1.63875 -0.00001 0.00000 -0.00075 -0.00075 1.63801 D3 0.60096 0.00001 0.00000 0.00004 0.00004 0.60100 D4 -2.91315 -0.00002 0.00000 -0.00089 -0.00089 -2.91404 D5 -3.07136 -0.00002 0.00000 -0.00059 -0.00059 -3.07194 D6 -0.30227 -0.00005 0.00000 -0.00152 -0.00152 -0.30379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D9 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D10 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D13 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D14 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13032 -0.00002 0.00000 -0.00017 -0.00017 1.13015 D17 3.07270 -0.00003 0.00000 -0.00076 -0.00076 3.07194 D18 -0.60050 -0.00002 0.00000 -0.00050 -0.00050 -0.60100 D19 -1.63874 0.00001 0.00000 0.00074 0.00074 -1.63801 D20 0.30364 0.00000 0.00000 0.00015 0.00015 0.30379 D21 2.91363 0.00001 0.00000 0.00041 0.00041 2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09634 -0.00001 0.00000 -0.00035 -0.00035 -2.09669 D24 2.17123 -0.00002 0.00000 -0.00053 -0.00053 2.17070 D25 -2.17123 0.00002 0.00000 0.00053 0.00053 -2.17070 D26 2.01562 0.00001 0.00000 0.00018 0.00018 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09634 0.00001 0.00000 0.00035 0.00035 2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D31 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D32 1.63874 -0.00001 0.00000 -0.00074 -0.00074 1.63801 D33 0.60050 0.00002 0.00000 0.00050 0.00050 0.60100 D34 -2.91363 -0.00001 0.00000 -0.00041 -0.00041 -2.91404 D35 -3.07270 0.00003 0.00000 0.00076 0.00076 -3.07194 D36 -0.30364 0.00000 0.00000 -0.00015 -0.00015 -0.30379 D37 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D38 -0.60096 -0.00001 0.00000 -0.00004 -0.00004 -0.60100 D39 3.07136 0.00002 0.00000 0.00059 0.00059 3.07194 D40 -1.63875 0.00001 0.00000 0.00075 0.00075 -1.63801 D41 2.91315 0.00002 0.00000 0.00089 0.00089 2.91404 D42 0.30227 0.00005 0.00000 0.00152 0.00152 0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.540066D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,12) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8606 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6458 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3988 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0356 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6695 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4626 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3841 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.6595 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.8373 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0933 -DE/DX = 0.0 ! ! A14 A(4,3,11) 91.3832 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6764 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3841 -DE/DX = 0.0 ! ! A17 A(3,4,12) 91.3832 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.0933 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8373 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.6595 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6764 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6695 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4689 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4626 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3988 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0356 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8606 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6458 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6895 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.763 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8937 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4323 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.911 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -175.9757 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.319 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 120.1402 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -124.3631 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1402 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.4967 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3631 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.4967 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7625 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 176.0528 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -34.4059 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.893 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 17.3974 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 166.9387 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -120.1112 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 124.4022 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -124.4022 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.4866 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 120.1112 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.4866 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7625 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.893 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 34.4059 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -166.9387 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -176.0528 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -17.3974 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.763 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -34.4323 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 175.9757 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8937 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 166.911 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 17.319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|JC6613|12-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,2.5610585128,0.2169178854,1.1082809476|C,2.01 78245547,0.5710489049,-0.1115908522|C,0.9075541604,-0.0710330433,-0.62 49905859|C,-0.639295946,0.4237169215,0.7685132713|C,0.0086617312,1.213 6665911,1.6983945709|C,1.014249546,0.711654692,2.5017477435|H,2.536480 4719,-0.8146442444,1.4069741635|H,3.384357475,0.7797831675,1.506649887 6|H,2.240351137,1.5549093726,-0.4872476449|H,0.4737170722,0.2718419923 ,-1.545620739|H,0.7808502609,-1.1203506478,-0.4329089446|H,-0.80348830 73,-0.6136102419,0.9943669737|H,-1.3718599068,0.862137808,0.1169958445 |H,-0.0261571874,2.2798373466,1.5545714553|H,0.9517606521,-0.307781897 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 17:33:01 2015.