Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3108. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am 1_qst3.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=(calcfc,qst3,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=203,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Cisbutadiene DA TS QST3 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54683 -0.50321 -0.00003 C 0.73573 0.56321 -0.00003 C -0.73573 0.56321 0.00001 C -1.54683 -0.50321 0.00004 C 1.27013 -5.50365 3.53316 C 2.59604 -5.50365 3.53316 H 1.17123 -1.52354 0. H 2.62662 -0.38836 -0.00005 H 1.1937 1.55193 -0.00005 H -1.1937 1.55193 0. H -2.62662 -0.38836 0.00007 H -1.17123 -1.52354 0.00005 H 0.67654 -4.57962 3.53316 H 0.67651 -6.42767 3.53314 H 3.18963 -6.42769 3.53314 H 3.18966 -4.57964 3.53319 Add virtual bond connecting atoms H13 and H7 Dist= 8.88D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.499 0.04793 0.1107 C -0.66606 1.30604 0.05724 C 0.66607 1.30604 -0.05724 C 1.49899 0.04792 -0.11072 C 0.69835 -1.19229 0.31864 C -0.69836 -1.19229 -0.31863 H -1.88973 -0.09004 1.1318 H -2.38625 0.16396 -0.52735 H -1.19941 2.25467 0.11282 H 1.19943 2.25467 -0.1128 H 1.8897 -0.09006 -1.13182 H 2.38627 0.16394 0.52732 H 1.2447 -2.1059 0.05374 H 0.59336 -1.19271 1.41263 H -1.24471 -2.10589 -0.05372 H -0.59336 -1.19273 -1.41262 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.54683 -0.50321 -0.00003 C 0.73573 0.56321 -0.00003 C -0.73573 0.56321 0.00001 C -1.54683 -0.50321 0.00004 C -0.2515 -1.64787 1.00596 C 1.07442 -1.64787 1.00596 H 1.17123 -1.52354 0. H 2.62662 -0.38836 -0.00005 H 1.1937 1.55193 -0.00005 H -1.1937 1.55193 0. H -2.62662 -0.38836 0.00007 H -1.17123 -1.52354 0.00005 H -0.84508 -0.72383 1.00596 H -0.84511 -2.57189 1.00594 H 1.668 -2.57191 1.00594 H 1.66803 -0.72386 1.00599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 1.3398 1.5098 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.5954 6.212 1.5374 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0873 1.0873 1.102 calculate D2E/DX2 analyti! ! R4 R(1,8) 1.0859 1.0859 1.099 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4715 1.4715 1.337 calculate D2E/DX2 analyti! ! R6 R(2,9) 1.0896 1.0896 1.0897 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.3398 1.3398 1.5098 calculate D2E/DX2 analyti! ! R8 R(3,10) 1.0896 1.0896 1.0897 calculate D2E/DX2 analyti! ! R9 R(4,5) 2.0 6.7396 1.5374 calculate D2E/DX2 analyti! ! R10 R(4,11) 1.0859 1.0859 1.102 calculate D2E/DX2 analyti! ! R11 R(4,12) 1.0873 1.0873 1.099 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.3259 1.3259 1.5352 calculate D2E/DX2 analyti! ! R13 R(5,13) 1.0983 1.0983 1.097 calculate D2E/DX2 analyti! ! R14 R(5,14) 1.0983 1.0983 1.099 calculate D2E/DX2 analyti! ! R15 R(6,15) 1.0983 1.0983 1.097 calculate D2E/DX2 analyti! ! R16 R(6,16) 1.0983 1.0983 1.099 calculate D2E/DX2 analyti! ! R17 R(7,13) 2.391 4.6976 3.8795 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 113.0665 137.9837 112.0266 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 122.5347 122.5347 109.4364 calculate D2E/DX2 analyti! ! A3 A(2,1,8) 121.1845 121.1845 109.6859 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 39.1414 45.8071 110.0246 calculate D2E/DX2 analyti! ! A5 A(6,1,8) 111.7365 85.2504 110.089 calculate D2E/DX2 analyti! ! A6 A(7,1,8) 116.2808 116.2808 105.3623 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 127.2558 127.2558 123.552 calculate D2E/DX2 analyti! ! A8 A(1,2,9) 117.8912 117.8912 116.9741 calculate D2E/DX2 analyti! ! A9 A(3,2,9) 114.853 114.853 119.4735 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 127.2558 127.2558 123.5519 calculate D2E/DX2 analyti! ! A11 A(2,3,10) 114.853 114.853 119.4735 calculate D2E/DX2 analyti! ! A12 A(4,3,10) 117.8912 117.8912 116.9742 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 93.6392 109.7265 112.0263 calculate D2E/DX2 analyti! ! A14 A(3,4,11) 121.1845 121.1845 109.4365 calculate D2E/DX2 analyti! ! A15 A(3,4,12) 122.5347 122.5347 109.6861 calculate D2E/DX2 analyti! ! A16 A(5,4,11) 134.7938 119.6096 110.0245 calculate D2E/DX2 analyti! ! A17 A(5,4,12) 40.4619 32.7898 110.089 calculate D2E/DX2 analyti! ! A18 A(11,4,12) 116.2808 116.2808 105.3624 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 130.3659 114.7064 110.9694 calculate D2E/DX2 analyti! ! A20 A(4,5,13) 33.7384 31.7724 110.1847 calculate D2E/DX2 analyti! ! A21 A(4,5,14) 97.5533 113.4723 109.1514 calculate D2E/DX2 analyti! ! A22 A(6,5,13) 122.7159 122.7159 110.6632 calculate D2E/DX2 analyti! ! A23 A(6,5,14) 122.718 122.718 109.0434 calculate D2E/DX2 analyti! ! A24 A(13,5,14) 114.5661 114.5661 106.7168 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 107.2236 80.2761 110.9696 calculate D2E/DX2 analyti! ! A26 A(1,6,15) 116.3333 140.2234 110.1847 calculate D2E/DX2 analyti! ! A27 A(1,6,16) 40.2125 54.1301 109.1515 calculate D2E/DX2 analyti! ! A28 A(5,6,15) 122.7159 122.7159 110.6632 calculate D2E/DX2 analyti! ! A29 A(5,6,16) 122.718 122.718 109.0433 calculate D2E/DX2 analyti! ! A30 A(15,6,16) 114.5661 114.5661 106.7167 calculate D2E/DX2 analyti! ! A31 A(1,7,13) 88.708 130.3086 61.3857 calculate D2E/DX2 analyti! ! A32 A(5,13,7) 42.5086 119.3694 25.5428 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -43.2601 -58.1825 -13.8591 calculate D2E/DX2 analyti! ! D2 D(6,1,2,9) 136.7398 121.8175 165.9107 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) 0.0001 0.0001 108.4487 calculate D2E/DX2 analyti! ! D4 D(7,1,2,9) 180.0 180.0 -71.7815 calculate D2E/DX2 analyti! ! D5 D(8,1,2,3) -179.9999 -179.9999 -136.4248 calculate D2E/DX2 analyti! ! D6 D(8,1,2,9) 0.0 0.0 43.345 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 34.8265 43.3305 44.1181 calculate D2E/DX2 analyti! ! D8 D(2,1,6,15) 176.5291 173.9647 167.0419 calculate D2E/DX2 analyti! ! D9 D(2,1,6,16) -85.8246 -99.8601 -76.0804 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -78.927 -49.0478 -77.8539 calculate D2E/DX2 analyti! ! D11 D(7,1,6,15) 62.7757 81.5864 45.0699 calculate D2E/DX2 analyti! ! D12 D(7,1,6,16) 160.422 167.7616 161.9476 calculate D2E/DX2 analyti! ! D13 D(8,1,6,5) 175.6903 176.4899 166.4545 calculate D2E/DX2 analyti! ! D14 D(8,1,6,15) -42.607 -52.876 -70.6217 calculate D2E/DX2 analyti! ! D15 D(8,1,6,16) 55.0393 33.2992 46.2561 calculate D2E/DX2 analyti! ! D16 D(2,1,7,13) -24.8862 -99.5032 -99.5106 calculate D2E/DX2 analyti! ! D17 D(8,1,7,13) 155.1137 80.4968 142.6234 calculate D2E/DX2 analyti! ! D18 D(1,2,3,4) 0.0001 0.0001 -1.6434 calculate D2E/DX2 analyti! ! D19 D(1,2,3,10) -179.9999 -179.9999 178.5923 calculate D2E/DX2 analyti! ! D20 D(9,2,3,4) -179.9998 -179.9998 178.5923 calculate D2E/DX2 analyti! ! D21 D(9,2,3,10) 0.0002 0.0002 -1.172 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 30.2636 33.8423 -13.8607 calculate D2E/DX2 analyti! ! D23 D(2,3,4,11) -179.9999 -179.9999 108.4468 calculate D2E/DX2 analyti! ! D24 D(2,3,4,12) 0.0 0.0 -136.4264 calculate D2E/DX2 analyti! ! D25 D(10,3,4,5) -149.7364 -146.1577 165.909 calculate D2E/DX2 analyti! ! D26 D(10,3,4,11) 0.0 0.0 -71.7834 calculate D2E/DX2 analyti! ! D27 D(10,3,4,12) 180.0 180.0 43.3433 calculate D2E/DX2 analyti! ! D28 D(3,4,5,6) -31.7662 -29.2033 44.1196 calculate D2E/DX2 analyti! ! D29 D(3,4,5,13) 58.4892 83.5671 167.0433 calculate D2E/DX2 analyti! ! D30 D(3,4,5,14) -177.6924 -177.2442 -76.0789 calculate D2E/DX2 analyti! ! D31 D(11,4,5,6) -174.3527 -175.9735 -77.8523 calculate D2E/DX2 analyti! ! D32 D(11,4,5,13) -84.0973 -63.203 45.0715 calculate D2E/DX2 analyti! ! D33 D(11,4,5,14) 39.7211 35.9857 161.9493 calculate D2E/DX2 analyti! ! D34 D(12,4,5,6) 107.3341 90.6893 166.4561 calculate D2E/DX2 analyti! ! D35 D(12,4,5,13) -162.4105 -156.5403 -70.6202 calculate D2E/DX2 analyti! ! D36 D(12,4,5,14) -38.5922 -57.3516 46.2576 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -0.002 -0.0005 -60.478 calculate D2E/DX2 analyti! ! D38 D(4,5,6,15) -138.6901 -144.7553 176.8748 calculate D2E/DX2 analyti! ! D39 D(4,5,6,16) 41.3104 35.2451 59.7847 calculate D2E/DX2 analyti! ! D40 D(13,5,6,1) -41.3108 -35.2441 176.8749 calculate D2E/DX2 analyti! ! D41 D(13,5,6,15) -179.9988 -179.9988 54.2277 calculate D2E/DX2 analyti! ! D42 D(13,5,6,16) 0.0016 0.0016 -62.8624 calculate D2E/DX2 analyti! ! D43 D(14,5,6,1) 138.6879 144.7546 59.7846 calculate D2E/DX2 analyti! ! D44 D(14,5,6,15) -0.0002 -0.0002 -62.8625 calculate D2E/DX2 analyti! ! D45 D(14,5,6,16) -179.9998 -179.9998 -179.9526 calculate D2E/DX2 analyti! ! D46 D(6,5,13,7) 38.5098 59.6598 -41.6819 calculate D2E/DX2 analyti! ! D47 D(14,5,13,7) -141.489 -120.339 76.832 calculate D2E/DX2 analyti! ! D48 D(1,7,13,5) -150.2056 -115.451 68.9393 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.546831 -0.503213 -0.000027 2 6 0 0.735734 0.563208 -0.000026 3 6 0 -0.735734 0.563208 0.000007 4 6 0 -1.546831 -0.503213 0.000044 5 6 0 -0.251498 -1.647872 1.005961 6 6 0 1.074418 -1.647872 1.005961 7 1 0 1.171233 -1.523541 -0.000003 8 1 0 2.626621 -0.388363 -0.000052 9 1 0 1.193698 1.551932 -0.000051 10 1 0 -1.193698 1.551932 -0.000001 11 1 0 -2.626621 -0.388363 0.000065 12 1 0 -1.171233 -1.523541 0.000054 13 1 0 -0.845083 -0.723834 1.005961 14 1 0 -0.845114 -2.571886 1.005939 15 1 0 1.668003 -2.571910 1.005942 16 1 0 1.668034 -0.723858 1.005987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339825 0.000000 3 C 2.519396 1.471468 0.000000 4 C 3.093662 2.519396 1.339825 0.000000 5 C 2.357168 2.622119 2.476954 2.000000 0.000000 6 C 1.595440 2.452670 3.029433 3.032006 1.325916 7 H 1.087264 2.131708 2.826844 2.903264 1.746879 8 H 1.085881 2.116823 3.494412 4.175032 3.298787 9 H 2.085264 1.089636 2.168014 3.425510 3.652314 10 H 3.425510 2.168014 1.089636 2.085264 3.484027 11 H 4.175032 3.494412 2.116823 1.085881 2.870435 12 H 2.903264 2.826844 2.131708 1.087264 1.368656 13 H 2.604216 2.273207 1.637186 1.246191 1.098267 14 H 3.318550 3.652377 3.294340 2.404920 1.098263 15 H 2.303511 3.421996 4.076619 3.953036 2.130336 16 H 1.037034 1.880900 2.906309 3.375791 2.130353 6 7 8 9 10 6 C 0.000000 7 H 1.018231 0.000000 8 H 2.237802 1.845747 0.000000 9 H 3.356342 3.075555 2.412056 0.000000 10 H 4.049081 3.879618 4.284808 2.387396 0.000000 11 H 4.036815 3.963877 5.253242 4.284808 2.412056 12 H 2.463789 2.342466 3.963877 3.879618 3.075555 13 H 2.130336 2.391030 3.630060 3.216799 2.512489 14 H 2.130353 2.485277 4.222882 4.708996 4.259025 15 H 1.098267 1.535507 2.588213 4.271189 5.119309 16 H 1.098263 1.377796 1.429532 2.533047 3.792195 11 12 13 14 15 11 H 0.000000 12 H 1.845747 0.000000 13 H 2.073221 1.325803 0.000000 14 H 2.992210 1.489021 1.848052 0.000000 15 H 4.921733 3.189381 3.119453 2.513117 0.000000 16 H 4.423629 3.116542 2.513117 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173870 0.779846 0.334107 2 6 0 -0.018437 1.326706 -0.067205 3 6 0 1.305817 0.686084 -0.101460 4 6 0 1.610285 -0.567018 0.262087 5 6 0 -0.188954 -1.284414 -0.235995 6 6 0 -1.382223 -0.707169 -0.205156 7 1 0 -1.242941 -0.244757 0.691265 8 1 0 -2.099809 1.346870 0.318057 9 1 0 -0.036101 2.360496 -0.411112 10 1 0 2.112447 1.321115 -0.466686 11 1 0 2.627870 -0.940192 0.195764 12 1 0 0.865171 -1.264579 0.636729 13 1 0 0.713920 -0.763018 -0.581185 14 1 0 -0.023382 -2.322636 0.081594 15 1 0 -2.285093 -1.228559 0.140052 16 1 0 -1.547795 0.331051 -0.522749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7033378 4.0939854 2.5133561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 245.6783506664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724950. 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) = -230.959396468 A.U. after 18 cycles NFock= 18 Conv=0.77D-08 -V/T= 1.9908 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701413. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-07 1.08D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-09 7.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-11 4.63D-07. 37 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-14 3.65D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 308 with 51 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. ********************************************************************** 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 -- -11.23501 -11.21986 -11.16504 -11.16129 -11.13361 Alpha occ. eigenvalues -- -11.12082 -1.32983 -1.13110 -1.03795 -0.89764 Alpha occ. eigenvalues -- -0.87066 -0.75107 -0.72986 -0.68651 -0.66941 Alpha occ. eigenvalues -- -0.63299 -0.58822 -0.54382 -0.50653 -0.48847 Alpha occ. eigenvalues -- -0.40445 -0.25906 -0.21018 Alpha virt. eigenvalues -- 0.09835 0.21846 0.24348 0.26993 0.28576 Alpha virt. eigenvalues -- 0.30430 0.31570 0.37096 0.37785 0.40039 Alpha virt. eigenvalues -- 0.41295 0.46260 0.47578 0.48318 0.56296 Alpha virt. eigenvalues -- 0.59931 0.71051 0.78964 0.82767 0.91208 Alpha virt. eigenvalues -- 0.94181 0.97810 0.98931 0.99582 1.05099 Alpha virt. eigenvalues -- 1.07958 1.09869 1.17189 1.17940 1.20163 Alpha virt. eigenvalues -- 1.25322 1.27483 1.28454 1.30661 1.31537 Alpha virt. eigenvalues -- 1.35345 1.37938 1.39580 1.40973 1.46113 Alpha virt. eigenvalues -- 1.55965 1.59013 1.61677 1.68408 1.76421 Alpha virt. eigenvalues -- 1.83251 1.91939 2.11229 2.13701 2.23153 Alpha virt. eigenvalues -- 2.68345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.225613 0.306916 -0.098379 0.006372 -0.176613 -0.205923 2 C 0.306916 5.527953 0.466220 -0.128493 0.021365 -0.153497 3 C -0.098379 0.466220 5.313440 0.432569 -0.154178 0.018855 4 C 0.006372 -0.128493 0.432569 6.005442 -0.315729 -0.005376 5 C -0.176613 0.021365 -0.154178 -0.315729 6.386891 0.407800 6 C -0.205923 -0.153497 0.018855 -0.005376 0.407800 6.220452 7 H 0.326613 0.017150 -0.001771 0.001700 -0.118851 -0.147767 8 H 0.388932 -0.027509 0.001501 -0.000197 0.006020 -0.051565 9 H -0.056246 0.418424 -0.023653 0.001959 -0.000407 0.001485 10 H 0.001889 -0.027871 0.406442 -0.039488 0.001755 0.000045 11 H -0.000244 0.002676 -0.045158 0.382051 0.012085 0.000105 12 H 0.011428 0.000874 -0.047140 0.494111 -0.255003 -0.011267 13 H 0.005875 0.007511 -0.050257 -0.129128 0.405642 -0.041820 14 H 0.003985 0.000747 0.005345 -0.027368 0.373068 -0.044404 15 H -0.032684 0.006014 -0.000452 -0.000614 -0.037322 0.355646 16 H -0.009479 -0.108744 0.001323 0.004044 -0.002653 0.306496 7 8 9 10 11 12 1 C 0.326613 0.388932 -0.056246 0.001889 -0.000244 0.011428 2 C 0.017150 -0.027509 0.418424 -0.027871 0.002676 0.000874 3 C -0.001771 0.001501 -0.023653 0.406442 -0.045158 -0.047140 4 C 0.001700 -0.000197 0.001959 -0.039488 0.382051 0.494111 5 C -0.118851 0.006020 -0.000407 0.001755 0.012085 -0.255003 6 C -0.147767 -0.051565 0.001485 0.000045 0.000105 -0.011267 7 H 0.601672 0.008735 0.001619 0.000074 -0.000111 0.008108 8 H 0.008735 0.398992 -0.002397 -0.000020 0.000001 -0.000112 9 H 0.001619 -0.002397 0.447473 -0.001865 -0.000044 0.000115 10 H 0.000074 -0.000020 -0.001865 0.432183 -0.002454 0.001382 11 H -0.000111 0.000001 -0.000044 -0.002454 0.440830 -0.028958 12 H 0.008108 -0.000112 0.000115 0.001382 -0.028958 0.683079 13 H 0.004311 -0.000068 0.000123 -0.000028 0.008736 -0.126439 14 H 0.004916 -0.000056 0.000001 -0.000046 -0.000449 -0.007401 15 H 0.007600 -0.000649 -0.000037 0.000001 0.000005 -0.000648 16 H -0.150367 -0.014254 -0.000802 -0.000109 0.000009 -0.000344 13 14 15 16 1 C 0.005875 0.003985 -0.032684 -0.009479 2 C 0.007511 0.000747 0.006014 -0.108744 3 C -0.050257 0.005345 -0.000452 0.001323 4 C -0.129128 -0.027368 -0.000614 0.004044 5 C 0.405642 0.373068 -0.037322 -0.002653 6 C -0.041820 -0.044404 0.355646 0.306496 7 H 0.004311 0.004916 0.007600 -0.150367 8 H -0.000068 -0.000056 -0.000649 -0.014254 9 H 0.000123 0.000001 -0.000037 -0.000802 10 H -0.000028 -0.000046 0.000001 -0.000109 11 H 0.008736 -0.000449 0.000005 0.000009 12 H -0.126439 -0.007401 -0.000648 -0.000344 13 H 0.428609 0.003265 0.001523 -0.004987 14 H 0.003265 0.444869 -0.000209 -0.000686 15 H 0.001523 -0.000209 0.422038 -0.007689 16 H -0.004987 -0.000686 -0.007689 0.550295 Mulliken charges: 1 1 C -0.698057 2 C -0.329737 3 C -0.224708 4 C -0.681856 5 C -0.553869 6 C -0.649264 7 H 0.436367 8 H 0.292644 9 H 0.214251 10 H 0.228110 11 H 0.230920 12 H 0.278215 13 H 0.487133 14 H 0.244425 15 H 0.287477 16 H 0.437948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032535 2 C -0.115486 3 C 0.003402 4 C -0.172721 5 C 0.177689 6 C 0.074580 APT charges: 1 1 C -0.923500 2 C -0.745073 3 C -0.663359 4 C -1.083545 5 C -0.675382 6 C -0.834213 7 H 0.336968 8 H 0.637144 9 H 0.564521 10 H 0.604944 11 H 0.635153 12 H 0.199936 13 H 0.431155 14 H 0.514078 15 H 0.620792 16 H 0.380383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094027 2 C -0.180552 3 C -0.058415 4 C -0.248457 5 C 0.269851 6 C 0.123546 Electronic spatial extent (au): = 540.6413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9821 Y= -1.1396 Z= 0.0289 Tot= 3.1926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3935 YY= -38.5297 ZZ= -45.8635 XY= -1.0217 XZ= -2.7973 YZ= -4.1344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8687 YY= 0.7325 ZZ= -6.6013 XY= -1.0217 XZ= -2.7973 YZ= -4.1344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4598 YYY= -3.0303 ZZZ= -0.3693 XYY= -2.0649 XXY= 1.6607 XXZ= -2.1121 XZZ= -1.8613 YZZ= -0.0485 YYZ= 0.8220 XYZ= 1.1531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.1471 YYYY= -275.7295 ZZZZ= -70.1080 XXXY= -2.3614 XXXZ= -11.5256 YYYX= -3.2145 YYYZ= -15.0000 ZZZX= -3.9577 ZZZY= -5.0934 XXYY= -101.4498 XXZZ= -85.7369 YYZZ= -67.2348 XXYZ= -6.1319 YYXZ= -4.3310 ZZXY= 0.3031 N-N= 2.456783506664D+02 E-N=-1.028843247421D+03 KE= 2.331144941249D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.683 -6.184 78.937 2.113 -1.770 28.633 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.096724758 0.061661714 -0.124416589 2 6 -0.109772709 0.101351945 -0.022520068 3 6 0.059481205 0.063993969 -0.052660980 4 6 -0.097686102 0.039683134 -0.127661952 5 6 -0.024106048 -0.068683882 0.194309906 6 6 -0.011854932 -0.139861982 0.137776634 7 1 0.025504333 -0.017242220 -0.243948122 8 1 -0.004658796 -0.002588797 -0.021281526 9 1 -0.003921636 -0.013112689 -0.000717194 10 1 0.004959707 -0.011239222 0.002347041 11 1 0.006640688 -0.005250550 0.008903224 12 1 -0.053515197 0.008406492 -0.115748596 13 1 0.056278566 -0.042139912 0.139419994 14 1 0.018507033 0.004723807 0.030262929 15 1 -0.004958285 0.012115763 -0.000513349 16 1 0.042377416 0.008182430 0.196448648 ------------------------------------------------------------------- Cartesian Forces: Max 0.243948122 RMS 0.081019893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.321177567 RMS 0.061541915 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17557 -0.03910 -0.01913 -0.01172 -0.00544 Eigenvalues --- 0.00428 0.00679 0.00892 0.01402 0.01534 Eigenvalues --- 0.02122 0.02128 0.03151 0.03602 0.06231 Eigenvalues --- 0.06606 0.07574 0.08084 0.09264 0.10522 Eigenvalues --- 0.13860 0.14693 0.14873 0.15681 0.18388 Eigenvalues --- 0.20206 0.23044 0.25071 0.27276 0.30645 Eigenvalues --- 0.33643 0.33878 0.35959 0.36126 0.36600 Eigenvalues --- 0.36862 0.37619 0.39240 0.52005 0.58806 Eigenvalues --- 0.61861 0.804781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D34 D36 R5 R11 1 0.44985 0.33833 0.25540 0.24545 -0.22418 A16 D31 R13 A19 D28 1 0.21926 0.20049 -0.19549 0.17173 0.15934 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00617 0.00617 0.18350 0.02128 2 R2 -0.41909 0.41909 -0.01992 -0.03910 3 R3 -0.04568 0.04568 0.02227 -0.01913 4 R4 0.00216 -0.00216 0.00412 -0.01172 5 R5 -0.06381 0.06381 0.00176 -0.00544 6 R6 0.00001 -0.00001 0.00310 0.00428 7 R7 0.01150 -0.01150 0.00176 0.00679 8 R8 0.00001 -0.00001 -0.00399 0.00892 9 R9 -0.44965 0.44965 0.00147 0.01402 10 R10 0.00264 -0.00264 -0.00683 0.01534 11 R11 0.00193 -0.00193 0.00168 0.02122 12 R12 0.07064 -0.07064 0.03106 -0.17557 13 R13 -0.04798 0.04798 0.00019 0.03151 14 R14 0.00012 -0.00012 0.01280 0.03602 15 R15 -0.00021 0.00021 0.02764 0.06231 16 R16 0.00012 -0.00012 0.01451 0.06606 17 R17 0.12038 -0.12038 0.03255 0.07574 18 A1 0.02370 -0.02370 0.00949 0.08084 19 A2 0.02644 -0.02644 -0.00643 0.09264 20 A3 -0.03259 0.03259 -0.02134 0.10522 21 A4 -0.00490 0.00490 -0.01398 0.13860 22 A5 0.03031 -0.03031 0.00035 0.14693 23 A6 0.00616 -0.00616 0.01523 0.14873 24 A7 -0.02329 0.02329 -0.02012 0.15681 25 A8 0.00744 -0.00744 -0.03081 0.18388 26 A9 0.01585 -0.01585 0.00200 0.20206 27 A10 -0.00272 0.00272 -0.00260 0.23044 28 A11 0.00556 -0.00556 0.02933 0.25071 29 A12 -0.00284 0.00284 -0.01457 0.27276 30 A13 0.02525 -0.02525 0.00373 0.30645 31 A14 -0.03046 0.03046 -0.03114 0.33643 32 A15 0.06051 -0.06051 -0.01099 0.33878 33 A16 -0.01311 0.01311 0.01209 0.35959 34 A17 0.08342 -0.08342 -0.01412 0.36126 35 A18 -0.03005 0.03005 0.01139 0.36600 36 A19 0.02454 -0.02454 -0.02095 0.36862 37 A20 0.12044 -0.12044 0.04627 0.37619 38 A21 -0.01740 0.01740 0.12876 0.39240 39 A22 -0.03633 0.03633 0.04182 0.52005 40 A23 -0.00858 0.00858 -0.07767 0.58806 41 A24 0.04491 -0.04491 0.03934 0.61861 42 A25 0.05591 -0.05591 0.21390 0.80478 43 A26 -0.03299 0.03299 0.000001000.00000 44 A27 0.07139 -0.07139 0.000001000.00000 45 A28 -0.02747 0.02747 0.000001000.00000 46 A29 0.03721 -0.03721 0.000001000.00000 47 A30 -0.00974 0.00974 0.000001000.00000 48 A31 -0.03757 0.03757 0.000001000.00000 49 A32 -0.13033 0.13033 0.000001000.00000 50 D1 0.10141 -0.10141 0.000001000.00000 51 D2 0.10391 -0.10391 0.000001000.00000 52 D3 0.10543 -0.10543 0.000001000.00000 53 D4 0.10793 -0.10793 0.000001000.00000 54 D5 0.05878 -0.05878 0.000001000.00000 55 D6 0.06128 -0.06128 0.000001000.00000 56 D7 -0.01072 0.01072 0.000001000.00000 57 D8 -0.02487 0.02487 0.000001000.00000 58 D9 0.02118 -0.02118 0.000001000.00000 59 D10 -0.02565 0.02565 0.000001000.00000 60 D11 -0.03980 0.03980 0.000001000.00000 61 D12 0.00625 -0.00625 0.000001000.00000 62 D13 0.00026 -0.00026 0.000001000.00000 63 D14 -0.01389 0.01389 0.000001000.00000 64 D15 0.03216 -0.03216 0.000001000.00000 65 D16 -0.07067 0.07067 0.000001000.00000 66 D17 -0.02617 0.02617 0.000001000.00000 67 D18 -0.00573 0.00573 0.000001000.00000 68 D19 -0.00641 0.00641 0.000001000.00000 69 D20 -0.00816 0.00816 0.000001000.00000 70 D21 -0.00884 0.00884 0.000001000.00000 71 D22 -0.09240 0.09240 0.000001000.00000 72 D23 -0.11639 0.11639 0.000001000.00000 73 D24 -0.19075 0.19075 0.000001000.00000 74 D25 -0.09169 0.09169 0.000001000.00000 75 D26 -0.11568 0.11568 0.000001000.00000 76 D27 -0.19005 0.19005 0.000001000.00000 77 D28 0.13267 -0.13267 0.000001000.00000 78 D29 0.12536 -0.12536 0.000001000.00000 79 D30 0.14289 -0.14289 0.000001000.00000 80 D31 0.16827 -0.16827 0.000001000.00000 81 D32 0.16096 -0.16096 0.000001000.00000 82 D33 0.17849 -0.17849 0.000001000.00000 83 D34 0.10482 -0.10482 0.000001000.00000 84 D35 0.09751 -0.09751 0.000001000.00000 85 D36 0.11504 -0.11504 0.000001000.00000 86 D37 -0.08023 0.08023 0.000001000.00000 87 D38 -0.06564 0.06564 0.000001000.00000 88 D39 0.03162 -0.03162 0.000001000.00000 89 D40 -0.21822 0.21822 0.000001000.00000 90 D41 -0.20363 0.20363 0.000001000.00000 91 D42 -0.10638 0.10638 0.000001000.00000 92 D43 -0.09069 0.09069 0.000001000.00000 93 D44 -0.07610 0.07610 0.000001000.00000 94 D45 0.02116 -0.02116 0.000001000.00000 95 D46 -0.00491 0.00491 0.000001000.00000 96 D47 -0.12288 0.12288 0.000001000.00000 97 D48 -0.18581 0.18581 0.000001000.00000 RFO step: Lambda0=1.944488081D-01 Lambda=-1.20350360D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.05215976 RMS(Int)= 0.00395774 Iteration 2 RMS(Cart)= 0.00296172 RMS(Int)= 0.00191115 Iteration 3 RMS(Cart)= 0.00001701 RMS(Int)= 0.00191104 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00191104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 0.10135 0.00000 -0.03387 -0.03391 2.49800 R2 3.01495 0.32118 0.00000 -0.02367 -0.02210 2.99284 R3 2.05463 0.00597 0.00000 -0.03630 -0.03442 2.02021 R4 2.05202 -0.00491 0.00000 -0.00500 -0.00500 2.04702 R5 2.78067 -0.05866 0.00000 0.01382 0.01329 2.79396 R6 2.05911 -0.01355 0.00000 -0.00470 -0.00470 2.05442 R7 2.53190 0.04769 0.00000 -0.02522 -0.02581 2.50609 R8 2.05911 -0.01228 0.00000 -0.00473 -0.00473 2.05438 R9 3.77945 0.27638 0.00000 -0.08547 -0.08546 3.69399 R10 2.05202 -0.00716 0.00000 0.00085 0.00085 2.05287 R11 2.05463 -0.02638 0.00000 -0.01421 -0.01421 2.04043 R12 2.50562 0.05379 0.00000 0.03323 0.03177 2.53739 R13 2.07542 -0.09629 0.00000 -0.11512 -0.11450 1.96092 R14 2.07542 -0.01398 0.00000 -0.01257 -0.01257 2.06285 R15 2.07542 -0.01287 0.00000 -0.00955 -0.00955 2.06587 R16 2.07542 0.02979 0.00000 -0.10991 -0.10991 1.96550 R17 4.51839 0.07726 0.00000 0.10135 0.10071 4.61910 A1 1.97338 -0.01261 0.00000 0.00498 0.00343 1.97682 A2 2.13863 -0.00066 0.00000 0.05513 0.05492 2.19355 A3 2.11507 0.00255 0.00000 -0.01709 -0.01764 2.09743 A4 0.68315 0.09113 0.00000 0.00296 0.00765 0.69080 A5 1.95017 -0.00015 0.00000 -0.02974 -0.03083 1.91934 A6 2.02948 -0.00189 0.00000 -0.03804 -0.03876 1.99073 A7 2.22103 0.01276 0.00000 -0.00311 -0.00330 2.21773 A8 2.05759 -0.00839 0.00000 -0.00096 -0.00092 2.05667 A9 2.00456 -0.00437 0.00000 0.00407 0.00410 2.00866 A10 2.22103 0.01670 0.00000 -0.01350 -0.01421 2.20682 A11 2.00456 -0.00812 0.00000 0.00048 0.00083 2.00540 A12 2.05759 -0.00858 0.00000 0.01302 0.01338 2.07097 A13 1.63431 0.01733 0.00000 0.03653 0.03726 1.67157 A14 2.11507 -0.01038 0.00000 -0.00192 -0.00376 2.11131 A15 2.13863 0.06220 0.00000 0.02866 0.02302 2.16165 A16 2.35260 -0.02174 0.00000 -0.08420 -0.08700 2.26560 A17 0.70619 0.08620 0.00000 0.06915 0.07131 0.77751 A18 2.02948 -0.05183 0.00000 -0.02674 -0.01955 2.00993 A19 2.27531 -0.04199 0.00000 -0.02699 -0.02842 2.24689 A20 0.58885 0.08091 0.00000 0.09129 0.09196 0.68081 A21 1.70263 0.01120 0.00000 -0.00935 -0.00952 1.69311 A22 2.14180 -0.05624 0.00000 -0.03849 -0.03726 2.10454 A23 2.14183 0.01704 0.00000 0.00717 0.00631 2.14815 A24 1.99956 0.03921 0.00000 0.03132 0.03041 2.02997 A25 1.87141 -0.04030 0.00000 0.01787 0.01780 1.88921 A26 2.03040 0.00253 0.00000 -0.03764 -0.03843 1.99197 A27 0.70184 0.12630 0.00000 0.06392 0.06531 0.76716 A28 2.14180 0.00750 0.00000 -0.00101 -0.00090 2.14089 A29 2.14183 0.01282 0.00000 -0.00433 -0.00769 2.13414 A30 1.99956 -0.02032 0.00000 0.00534 0.00767 2.00723 A31 1.54825 -0.00542 0.00000 -0.01358 -0.00979 1.53846 A32 0.74192 0.10134 0.00000 -0.01812 -0.01919 0.72272 D1 -0.75503 -0.06012 0.00000 0.03266 0.03176 -0.72327 D2 2.38656 -0.04286 0.00000 0.01576 0.01410 2.40066 D3 0.00000 0.04211 0.00000 0.03544 0.03775 0.03776 D4 3.14159 0.05937 0.00000 0.01854 0.02010 -3.12149 D5 -3.14159 -0.04625 0.00000 0.09883 0.09980 -3.04179 D6 0.00000 -0.02899 0.00000 0.08194 0.08215 0.08215 D7 0.60784 0.03008 0.00000 0.02355 0.02506 0.63289 D8 3.08101 -0.00318 0.00000 0.00081 0.00209 3.08310 D9 -1.49792 0.00477 0.00000 0.07347 0.07275 -1.42517 D10 -1.37754 0.02345 0.00000 -0.05790 -0.05694 -1.43447 D11 1.09564 -0.00981 0.00000 -0.08064 -0.07990 1.01574 D12 2.79989 -0.00186 0.00000 -0.00798 -0.00924 2.79065 D13 3.06637 0.01939 0.00000 -0.03244 -0.03211 3.03427 D14 -0.74363 -0.01387 0.00000 -0.05518 -0.05507 -0.79870 D15 0.96062 -0.00592 0.00000 0.01748 0.01559 0.97620 D16 -0.43435 -0.12363 0.00000 -0.05105 -0.04981 -0.48416 D17 2.70725 -0.03933 0.00000 -0.11154 -0.10856 2.59869 D18 0.00000 0.00799 0.00000 -0.03174 -0.03213 -0.03212 D19 -3.14159 0.01148 0.00000 -0.03084 -0.03190 3.10969 D20 -3.14159 -0.00882 0.00000 -0.01528 -0.01489 3.12671 D21 0.00000 -0.00533 0.00000 -0.01439 -0.01466 -0.01466 D22 0.52820 0.04602 0.00000 0.00686 0.00805 0.53625 D23 -3.14159 0.02080 0.00000 -0.08639 -0.08840 3.05319 D24 0.00000 -0.04579 0.00000 -0.11350 -0.11603 -0.11603 D25 -2.61339 0.04244 0.00000 0.00594 0.00782 -2.60557 D26 0.00000 0.01721 0.00000 -0.08731 -0.08864 -0.08864 D27 3.14159 -0.04938 0.00000 -0.11442 -0.11626 3.02533 D28 -0.55442 -0.01510 0.00000 0.05283 0.05090 -0.50352 D29 1.02083 0.00402 0.00000 0.09361 0.09231 1.11314 D30 -3.10132 -0.00546 0.00000 0.09491 0.09366 -3.00765 D31 -3.04303 0.00627 0.00000 0.11203 0.10916 -2.93387 D32 -1.46777 0.02539 0.00000 0.15281 0.15056 -1.31721 D33 0.69326 0.01591 0.00000 0.15410 0.15192 0.84518 D34 1.87333 -0.02948 0.00000 -0.03978 -0.03703 1.83630 D35 -2.83460 -0.01036 0.00000 0.00100 0.00437 -2.83023 D36 -0.67356 -0.01984 0.00000 0.00229 0.00573 -0.66783 D37 -0.00003 -0.01350 0.00000 -0.06094 -0.06128 -0.06131 D38 -2.42060 0.02665 0.00000 -0.01983 -0.01917 -2.43977 D39 0.72100 0.11185 0.00000 0.02907 0.02930 0.75030 D40 -0.72101 -0.08813 0.00000 -0.15917 -0.15913 -0.88014 D41 -3.14157 -0.04798 0.00000 -0.11806 -0.11702 3.02460 D42 0.00003 0.03722 0.00000 -0.06916 -0.06855 -0.06852 D43 2.42056 -0.03434 0.00000 -0.12075 -0.12267 2.29789 D44 0.00000 0.00581 0.00000 -0.07964 -0.08056 -0.08056 D45 -3.14159 0.09101 0.00000 -0.03074 -0.03209 3.10951 D46 0.67212 0.07278 0.00000 0.00744 0.00142 0.67354 D47 -2.46945 0.02302 0.00000 -0.02810 -0.03265 -2.50210 D48 -2.62158 0.01939 0.00000 -0.15112 -0.15125 -2.77283 Item Value Threshold Converged? Maximum Force 0.321178 0.000450 NO RMS Force 0.061542 0.000300 NO Maximum Displacement 0.225144 0.001800 NO RMS Displacement 0.052236 0.001200 NO Predicted change in Energy=-5.015151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538533 -0.506681 -0.013690 2 6 0 0.747632 0.552075 -0.043421 3 6 0 -0.730525 0.561370 -0.012865 4 6 0 -1.524537 -0.500436 0.015890 5 6 0 -0.283043 -1.647854 0.997359 6 6 0 1.059278 -1.616936 1.009001 7 1 0 1.215876 -1.525709 0.004811 8 1 0 2.612607 -0.382268 0.051790 9 1 0 1.214133 1.533401 -0.079110 10 1 0 -1.182196 1.550230 -0.015158 11 1 0 -2.600421 -0.391272 0.119206 12 1 0 -1.173681 -1.516744 -0.083467 13 1 0 -0.832202 -0.774293 1.107296 14 1 0 -0.856968 -2.572113 0.908062 15 1 0 1.670405 -2.523359 1.003489 16 1 0 1.593868 -0.726595 1.066567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321883 0.000000 3 C 2.507859 1.478502 0.000000 4 C 3.063219 2.504805 1.326165 0.000000 5 C 2.375423 2.642952 2.470114 1.954778 0.000000 6 C 1.583745 2.430910 2.998770 2.984785 1.342727 7 H 1.069049 2.130437 2.853890 2.925948 1.801895 8 H 1.083236 2.088108 3.474358 4.138987 3.298575 9 H 2.066749 1.087151 2.175069 3.412599 3.677051 10 H 3.410755 2.172866 1.087132 2.079277 3.472954 11 H 4.142695 3.482213 2.102732 1.086332 2.778560 12 H 2.895030 2.823660 2.126012 1.079747 1.406631 13 H 2.636022 2.362049 1.746166 1.321171 1.037675 14 H 3.294550 3.638765 3.268457 2.352332 1.091613 15 H 2.262528 3.377251 4.038935 3.908353 2.140678 16 H 1.103803 1.892930 2.868245 3.298412 2.091961 6 7 8 9 10 6 C 0.000000 7 H 1.020413 0.000000 8 H 2.203063 1.805691 0.000000 9 H 3.336553 3.060261 2.375427 0.000000 10 H 4.012985 3.900326 4.259056 2.397241 0.000000 11 H 3.960731 3.982983 5.213472 4.277209 2.408080 12 H 2.487897 2.391204 3.954909 3.873636 3.067746 13 H 2.073018 2.444324 3.624153 3.304618 2.604959 14 H 2.143491 2.491487 4.191250 4.703107 4.236959 15 H 1.093211 1.482991 2.525420 4.223447 5.076328 16 H 1.040100 1.381589 1.478568 2.562100 3.749746 11 12 13 14 15 11 H 0.000000 12 H 1.828483 0.000000 13 H 2.061462 1.444215 0.000000 14 H 2.901378 1.482310 1.808995 0.000000 15 H 4.854659 3.206801 3.055004 2.529644 0.000000 16 H 4.313004 3.099394 2.426881 3.072078 1.799500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186648 0.752750 0.329923 2 6 0 -0.059116 1.331743 -0.045328 3 6 0 1.283755 0.715591 -0.100294 4 6 0 1.596739 -0.523973 0.252176 5 6 0 -0.132821 -1.304577 -0.217330 6 6 0 -1.343856 -0.724654 -0.218540 7 1 0 -1.284372 -0.251383 0.683524 8 1 0 -2.127060 1.282789 0.239995 9 1 0 -0.103719 2.369319 -0.366798 10 1 0 2.071560 1.367181 -0.469953 11 1 0 2.599658 -0.912335 0.099053 12 1 0 0.907095 -1.207217 0.724852 13 1 0 0.681056 -0.828220 -0.650294 14 1 0 0.052027 -2.297205 0.197567 15 1 0 -2.243994 -1.237544 0.130465 16 1 0 -1.500564 0.233332 -0.592055 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6830561 4.1833857 2.5435512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 246.4841832497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.002461 0.001344 -0.012135 Ang= 1.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724950. 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) = -231.006832266 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.9907 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.110894105 0.078560934 -0.123972317 2 6 -0.107744966 0.094664640 -0.032135815 3 6 0.066077033 0.077875334 -0.048835422 4 6 -0.081395460 0.027747429 -0.113776474 5 6 -0.030673334 -0.094252662 0.159796352 6 6 -0.028461942 -0.135977377 0.148901645 7 1 0.029626345 -0.032850881 -0.233496738 8 1 -0.002681949 -0.000201989 -0.016776476 9 1 -0.004034374 -0.011085169 -0.003327722 10 1 0.004764909 -0.009669734 0.003116074 11 1 0.007457528 -0.005148507 0.015665255 12 1 -0.036434046 0.010316475 -0.102870308 13 1 0.025656658 -0.025151820 0.128365336 14 1 0.017786475 -0.000399140 0.029569893 15 1 -0.008439118 0.007091084 0.004683496 16 1 0.037602136 0.018481385 0.185093221 ------------------------------------------------------------------- Cartesian Forces: Max 0.233496738 RMS 0.077719090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.322732464 RMS 0.057096319 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.17756 -0.03164 -0.01556 -0.01267 -0.00439 Eigenvalues --- 0.00492 0.00581 0.00678 0.00939 0.01427 Eigenvalues --- 0.01564 0.02136 0.03164 0.03567 0.06327 Eigenvalues --- 0.06679 0.07971 0.08159 0.09257 0.11368 Eigenvalues --- 0.13834 0.14727 0.14954 0.16237 0.18468 Eigenvalues --- 0.20364 0.23013 0.25187 0.27247 0.30772 Eigenvalues --- 0.33677 0.33878 0.35946 0.36137 0.36589 Eigenvalues --- 0.36900 0.37856 0.39029 0.52360 0.58807 Eigenvalues --- 0.61852 0.806641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D34 R5 D36 A16 1 0.45316 0.32865 0.25105 0.24472 0.23077 R11 D31 R13 A19 A13 1 -0.22490 0.19721 -0.18287 0.18072 -0.17209 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00205 -0.00205 0.15573 0.00581 2 R2 -0.40232 0.40232 -0.00789 -0.03164 3 R3 -0.02767 0.02767 -0.02086 -0.01556 4 R4 0.00247 -0.00247 -0.00388 -0.01267 5 R5 -0.05968 0.05968 -0.00633 -0.00439 6 R6 0.00024 -0.00024 0.00222 0.00492 7 R7 0.01573 -0.01573 0.01385 -0.17756 8 R8 0.00024 -0.00024 0.00187 0.00678 9 R9 -0.43126 0.43126 -0.00210 0.00939 10 R10 0.00269 -0.00269 -0.00038 0.01427 11 R11 0.00268 -0.00268 -0.00622 0.01564 12 R12 0.06980 -0.06980 0.00282 0.02136 13 R13 -0.03628 0.03628 0.00193 0.03164 14 R14 0.00073 -0.00073 0.01372 0.03567 15 R15 0.00024 -0.00024 0.01525 0.06327 16 R16 0.00539 -0.00539 0.01031 0.06679 17 R17 0.12275 -0.12275 0.02933 0.07971 18 A1 0.01488 -0.01488 -0.01154 0.08159 19 A2 0.02396 -0.02396 -0.00917 0.09257 20 A3 -0.02711 0.02711 -0.00925 0.11368 21 A4 0.01317 -0.01317 -0.01243 0.13834 22 A5 0.03222 -0.03222 0.01012 0.14727 23 A6 0.00607 -0.00607 -0.00983 0.14954 24 A7 -0.01947 0.01947 -0.01199 0.16237 25 A8 0.00539 -0.00539 -0.03455 0.18468 26 A9 0.01409 -0.01409 0.00787 0.20364 27 A10 -0.00290 0.00290 -0.00643 0.23013 28 A11 0.00610 -0.00610 0.03811 0.25187 29 A12 -0.00320 0.00320 -0.01401 0.27247 30 A13 0.02245 -0.02245 -0.00012 0.30772 31 A14 -0.02858 0.02858 -0.02580 0.33677 32 A15 0.04963 -0.04963 -0.00876 0.33878 33 A16 -0.01397 0.01397 0.01218 0.35946 34 A17 0.08820 -0.08820 -0.01009 0.36137 35 A18 -0.02291 0.02291 0.01229 0.36589 36 A19 0.02544 -0.02544 -0.01141 0.36900 37 A20 0.12077 -0.12077 0.02418 0.37856 38 A21 -0.01502 0.01502 0.11887 0.39029 39 A22 -0.03553 0.03553 0.03346 0.52360 40 A23 -0.01194 0.01194 -0.07700 0.58807 41 A24 0.04371 -0.04371 0.03779 0.61852 42 A25 0.05345 -0.05345 0.20636 0.80664 43 A26 -0.03585 0.03585 0.000001000.00000 44 A27 0.07850 -0.07850 0.000001000.00000 45 A28 -0.02372 0.02372 0.000001000.00000 46 A29 0.02698 -0.02698 0.000001000.00000 47 A30 -0.00709 0.00709 0.000001000.00000 48 A31 -0.03879 0.03879 0.000001000.00000 49 A32 -0.12995 0.12995 0.000001000.00000 50 D1 0.09597 -0.09597 0.000001000.00000 51 D2 0.09752 -0.09752 0.000001000.00000 52 D3 0.11792 -0.11792 0.000001000.00000 53 D4 0.11948 -0.11948 0.000001000.00000 54 D5 0.05676 -0.05676 0.000001000.00000 55 D6 0.05831 -0.05831 0.000001000.00000 56 D7 -0.00816 0.00816 0.000001000.00000 57 D8 -0.02340 0.02340 0.000001000.00000 58 D9 0.01994 -0.01994 0.000001000.00000 59 D10 -0.02679 0.02679 0.000001000.00000 60 D11 -0.04203 0.04203 0.000001000.00000 61 D12 0.00132 -0.00132 0.000001000.00000 62 D13 -0.00004 0.00004 0.000001000.00000 63 D14 -0.01528 0.01528 0.000001000.00000 64 D15 0.02806 -0.02806 0.000001000.00000 65 D16 -0.07980 0.07980 0.000001000.00000 66 D17 -0.02299 0.02299 0.000001000.00000 67 D18 -0.00608 0.00608 0.000001000.00000 68 D19 -0.00770 0.00770 0.000001000.00000 69 D20 -0.00754 0.00754 0.000001000.00000 70 D21 -0.00915 0.00915 0.000001000.00000 71 D22 -0.09189 0.09189 0.000001000.00000 72 D23 -0.11595 0.11595 0.000001000.00000 73 D24 -0.20177 0.20177 0.000001000.00000 74 D25 -0.09022 0.09022 0.000001000.00000 75 D26 -0.11428 0.11428 0.000001000.00000 76 D27 -0.20010 0.20010 0.000001000.00000 77 D28 0.13187 -0.13187 0.000001000.00000 78 D29 0.12915 -0.12915 0.000001000.00000 79 D30 0.14351 -0.14351 0.000001000.00000 80 D31 0.16537 -0.16537 0.000001000.00000 81 D32 0.16265 -0.16265 0.000001000.00000 82 D33 0.17701 -0.17701 0.000001000.00000 83 D34 0.11021 -0.11021 0.000001000.00000 84 D35 0.10749 -0.10749 0.000001000.00000 85 D36 0.12184 -0.12184 0.000001000.00000 86 D37 -0.08784 0.08784 0.000001000.00000 87 D38 -0.06942 0.06942 0.000001000.00000 88 D39 0.03161 -0.03161 0.000001000.00000 89 D40 -0.22494 0.22494 0.000001000.00000 90 D41 -0.20652 0.20652 0.000001000.00000 91 D42 -0.10549 0.10549 0.000001000.00000 92 D43 -0.09756 0.09756 0.000001000.00000 93 D44 -0.07914 0.07914 0.000001000.00000 94 D45 0.02189 -0.02189 0.000001000.00000 95 D46 -0.02899 0.02899 0.000001000.00000 96 D47 -0.14905 0.14905 0.000001000.00000 97 D48 -0.19277 0.19277 0.000001000.00000 RFO step: Lambda0=1.586647161D-01 Lambda=-1.13452839D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06770805 RMS(Int)= 0.00584774 Iteration 2 RMS(Cart)= 0.00481148 RMS(Int)= 0.00330465 Iteration 3 RMS(Cart)= 0.00002862 RMS(Int)= 0.00330451 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00330451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49800 0.09566 0.00000 -0.02501 -0.02327 2.47473 R2 2.99284 0.32273 0.00000 -0.00803 -0.00431 2.98854 R3 2.02021 0.02029 0.00000 -0.04080 -0.03954 1.98067 R4 2.04702 -0.00370 0.00000 -0.00250 -0.00250 2.04452 R5 2.79396 -0.06561 0.00000 -0.00282 -0.00215 2.79181 R6 2.05442 -0.01163 0.00000 -0.00378 -0.00378 2.05064 R7 2.50609 0.05891 0.00000 -0.00525 -0.00623 2.49985 R8 2.05438 -0.01078 0.00000 -0.00581 -0.00581 2.04857 R9 3.69399 0.24038 0.00000 -0.08982 -0.09131 3.60268 R10 2.05287 -0.00641 0.00000 -0.00128 -0.00128 2.05159 R11 2.04043 -0.01208 0.00000 -0.01287 -0.01287 2.02756 R12 2.53739 0.04060 0.00000 0.03812 0.03601 2.57340 R13 1.96092 -0.07375 0.00000 -0.07667 -0.07494 1.88598 R14 2.06285 -0.01143 0.00000 -0.01337 -0.01337 2.04948 R15 2.06587 -0.01062 0.00000 -0.00553 -0.00553 2.06034 R16 1.96550 0.04539 0.00000 -0.07078 -0.07078 1.89472 R17 4.61910 0.09615 0.00000 0.09301 0.09093 4.71004 A1 1.97682 -0.00914 0.00000 0.00369 0.00123 1.97805 A2 2.19355 0.00266 0.00000 0.05089 0.05060 2.24415 A3 2.09743 -0.00012 0.00000 -0.01949 -0.01958 2.07785 A4 0.69080 0.07454 0.00000 0.00655 0.01233 0.70313 A5 1.91934 0.00004 0.00000 -0.02598 -0.02709 1.89225 A6 1.99073 0.00106 0.00000 -0.03400 -0.03451 1.95621 A7 2.21773 0.01033 0.00000 0.00969 0.00917 2.22690 A8 2.05667 -0.00631 0.00000 -0.00824 -0.00835 2.04832 A9 2.00866 -0.00386 0.00000 -0.00204 -0.00216 2.00650 A10 2.20682 0.00761 0.00000 -0.02000 -0.02311 2.18372 A11 2.00540 -0.00406 0.00000 0.00467 0.00618 2.01158 A12 2.07097 -0.00355 0.00000 0.01533 0.01685 2.08782 A13 1.67157 0.03102 0.00000 0.03869 0.03933 1.71090 A14 2.11131 -0.01120 0.00000 0.00525 0.00321 2.11451 A15 2.16165 0.04804 0.00000 -0.00426 -0.01833 2.14332 A16 2.26560 -0.03635 0.00000 -0.11909 -0.12308 2.14252 A17 0.77751 0.06779 0.00000 0.10620 0.11345 0.89096 A18 2.00993 -0.03813 0.00000 -0.00222 0.01270 2.02263 A19 2.24689 -0.04448 0.00000 -0.00761 -0.00966 2.23723 A20 0.68081 0.07430 0.00000 0.07685 0.07749 0.75829 A21 1.69311 0.01664 0.00000 -0.00788 -0.00768 1.68543 A22 2.10454 -0.05427 0.00000 -0.04611 -0.04739 2.05715 A23 2.14815 0.01495 0.00000 0.00866 0.00911 2.15726 A24 2.02997 0.03786 0.00000 0.03571 0.03532 2.06529 A25 1.88921 -0.03613 0.00000 -0.00334 -0.00728 1.88193 A26 1.99197 0.00555 0.00000 -0.05266 -0.05225 1.93972 A27 0.76716 0.11178 0.00000 0.07643 0.07740 0.84456 A28 2.14089 0.00036 0.00000 -0.00323 -0.00393 2.13696 A29 2.13414 0.00809 0.00000 0.02813 0.02671 2.16085 A30 2.00723 -0.01131 0.00000 -0.02450 -0.02240 1.98483 A31 1.53846 0.00165 0.00000 0.00300 0.00475 1.54321 A32 0.72272 0.08415 0.00000 -0.03417 -0.03407 0.68865 D1 -0.72327 -0.04664 0.00000 0.05172 0.05029 -0.67298 D2 2.40066 -0.03446 0.00000 0.00870 0.00647 2.40713 D3 0.03776 0.03991 0.00000 0.05536 0.05826 0.09601 D4 -3.12149 0.05209 0.00000 0.01234 0.01444 -3.10706 D5 -3.04179 -0.03568 0.00000 0.11120 0.11228 -2.92951 D6 0.08215 -0.02350 0.00000 0.06817 0.06846 0.15061 D7 0.63289 0.03133 0.00000 0.05807 0.05909 0.69199 D8 3.08310 -0.00203 0.00000 -0.00625 -0.00430 3.07881 D9 -1.42517 0.00322 0.00000 0.02740 0.02727 -1.39790 D10 -1.43447 0.02910 0.00000 -0.01693 -0.01650 -1.45097 D11 1.01574 -0.00426 0.00000 -0.08126 -0.07988 0.93585 D12 2.79065 0.00099 0.00000 -0.04761 -0.04832 2.74233 D13 3.03427 0.02197 0.00000 0.00597 0.00539 3.03966 D14 -0.79870 -0.01139 0.00000 -0.05836 -0.05800 -0.85670 D15 0.97620 -0.00614 0.00000 -0.02471 -0.02643 0.94977 D16 -0.48416 -0.10617 0.00000 -0.03421 -0.03256 -0.51672 D17 2.59869 -0.03465 0.00000 -0.08683 -0.08329 2.51540 D18 -0.03212 0.00442 0.00000 -0.06791 -0.06842 -0.10055 D19 3.10969 0.00633 0.00000 -0.08062 -0.08179 3.02790 D20 3.12671 -0.00745 0.00000 -0.02584 -0.02544 3.10127 D21 -0.01466 -0.00554 0.00000 -0.03856 -0.03880 -0.05346 D22 0.53625 0.04471 0.00000 0.00379 0.00473 0.54099 D23 3.05319 0.01367 0.00000 -0.12917 -0.13216 2.92103 D24 -0.11603 -0.04610 0.00000 -0.18543 -0.18703 -0.30306 D25 -2.60557 0.04274 0.00000 0.01693 0.01864 -2.58693 D26 -0.08864 0.01169 0.00000 -0.11603 -0.11825 -0.20689 D27 3.02533 -0.04807 0.00000 -0.17229 -0.17313 2.85221 D28 -0.50352 -0.00851 0.00000 0.11686 0.11382 -0.38970 D29 1.11314 0.00502 0.00000 0.10240 0.10236 1.21550 D30 -3.00765 -0.00352 0.00000 0.12285 0.12108 -2.88657 D31 -2.93387 0.00828 0.00000 0.18752 0.18106 -2.75280 D32 -1.31721 0.02181 0.00000 0.17307 0.16961 -1.14760 D33 0.84518 0.01327 0.00000 0.19352 0.18833 1.03351 D34 1.83630 -0.02689 0.00000 -0.03059 -0.02474 1.81156 D35 -2.83023 -0.01336 0.00000 -0.04504 -0.03619 -2.86642 D36 -0.66783 -0.02191 0.00000 -0.02459 -0.01747 -0.68530 D37 -0.06131 -0.01579 0.00000 -0.13961 -0.13943 -0.20075 D38 -2.43977 0.02060 0.00000 -0.04469 -0.04361 -2.48337 D39 0.75030 0.09608 0.00000 -0.05448 -0.05432 0.69598 D40 -0.88014 -0.07892 0.00000 -0.21263 -0.21117 -1.09131 D41 3.02460 -0.04253 0.00000 -0.11771 -0.11534 2.90925 D42 -0.06852 0.03295 0.00000 -0.12749 -0.12605 -0.19458 D43 2.29789 -0.03014 0.00000 -0.15423 -0.15626 2.14163 D44 -0.08056 0.00626 0.00000 -0.05931 -0.06043 -0.14099 D45 3.10951 0.08174 0.00000 -0.06909 -0.07114 3.03836 D46 0.67354 0.06974 0.00000 0.01207 0.00394 0.67748 D47 -2.50210 0.02383 0.00000 -0.04293 -0.04843 -2.55054 D48 -2.77283 0.01399 0.00000 -0.19058 -0.19063 -2.96347 Item Value Threshold Converged? Maximum Force 0.322732 0.000450 NO RMS Force 0.057096 0.000300 NO Maximum Displacement 0.340181 0.001800 NO RMS Displacement 0.068440 0.001200 NO Predicted change in Energy=-5.598613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527817 -0.520892 -0.024342 2 6 0 0.749383 0.529050 -0.105769 3 6 0 -0.725292 0.566100 -0.024774 4 6 0 -1.510845 -0.496343 0.039216 5 6 0 -0.316253 -1.655083 0.969191 6 6 0 1.041360 -1.579938 1.044684 7 1 0 1.257658 -1.531926 0.033918 8 1 0 2.593170 -0.376886 0.097422 9 1 0 1.227916 1.499282 -0.190695 10 1 0 -1.162735 1.557816 -0.006730 11 1 0 -2.560822 -0.403645 0.299222 12 1 0 -1.179999 -1.480917 -0.229762 13 1 0 -0.841473 -0.833577 1.182064 14 1 0 -0.856422 -2.574561 0.771708 15 1 0 1.677349 -2.465490 1.038444 16 1 0 1.547948 -0.720174 1.141966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309569 0.000000 3 C 2.501610 1.477362 0.000000 4 C 3.039426 2.486178 1.322866 0.000000 5 C 2.382035 2.657359 2.467576 1.906458 0.000000 6 C 1.581466 2.420047 2.978302 2.949389 1.361785 7 H 1.048127 2.127318 2.887429 2.955853 1.834965 8 H 1.081915 2.064354 3.452006 4.106166 3.295225 9 H 2.049078 1.085152 2.171032 3.396497 3.698622 10 H 3.400060 2.173560 1.084058 2.083953 3.462899 11 H 4.103097 3.462859 2.101083 1.085655 2.655757 12 H 2.880297 2.788881 2.106908 1.072938 1.487911 13 H 2.677073 2.458880 1.851770 1.366707 0.998019 14 H 3.245897 3.602913 3.242735 2.298652 1.084538 15 H 2.221111 3.337307 4.011690 3.878219 2.153138 16 H 1.183382 1.937811 2.860665 3.259199 2.092642 6 7 8 9 10 6 C 0.000000 7 H 1.034765 0.000000 8 H 2.180081 1.766846 0.000000 9 H 3.323035 3.039664 2.338148 0.000000 10 H 3.976054 3.925106 4.226197 2.398433 0.000000 11 H 3.862006 3.990512 5.158010 4.267983 2.428082 12 H 2.562899 2.452407 3.944963 3.831601 3.046956 13 H 2.030021 2.492444 3.630673 3.407208 2.689833 14 H 2.159946 2.469971 4.145374 4.676204 4.216198 15 H 1.090286 1.434139 2.467086 4.175187 5.034427 16 H 1.002642 1.403917 1.517039 2.608523 3.722438 11 12 13 14 15 11 H 0.000000 12 H 1.829484 0.000000 13 H 1.980003 1.589624 0.000000 14 H 2.800196 1.517794 1.788754 0.000000 15 H 4.770718 3.277525 3.004701 2.550107 0.000000 16 H 4.206233 3.146755 2.392446 3.058896 1.753166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198238 0.724826 0.326882 2 6 0 -0.087186 1.332056 -0.007490 3 6 0 1.264979 0.745626 -0.109217 4 6 0 1.585626 -0.491445 0.232566 5 6 0 -0.083076 -1.320246 -0.171296 6 6 0 -1.312013 -0.740046 -0.258131 7 1 0 -1.330229 -0.260598 0.658677 8 1 0 -2.141523 1.230425 0.168377 9 1 0 -0.156837 2.375496 -0.297208 10 1 0 2.026185 1.405163 -0.510163 11 1 0 2.540141 -0.923282 -0.052152 12 1 0 0.965066 -1.100095 0.861569 13 1 0 0.664938 -0.908000 -0.687600 14 1 0 0.107042 -2.246882 0.359199 15 1 0 -2.218217 -1.234313 0.092892 16 1 0 -1.477115 0.157462 -0.673477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6637487 4.2503617 2.5705366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 246.8933774816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.003207 0.000834 -0.009946 Ang= 1.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724979. 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) = -231.056952271 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.9908 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.124964155 0.081114504 -0.124713484 2 6 -0.116269043 0.093668957 -0.035320972 3 6 0.083925697 0.090890676 -0.046188572 4 6 -0.060941525 0.004058061 -0.087460493 5 6 -0.017938005 -0.118108819 0.115001326 6 6 -0.046924753 -0.134371629 0.143545097 7 1 0.031792676 -0.047821360 -0.211232681 8 1 -0.000554920 0.000751973 -0.015617829 9 1 -0.003950361 -0.008987862 -0.003220228 10 1 0.003996546 -0.007998877 0.003627106 11 1 0.009683199 -0.006020919 0.013838424 12 1 -0.031268238 0.015755027 -0.082630856 13 1 -0.016498570 0.001150463 0.118285802 14 1 0.016016806 -0.005091971 0.028334773 15 1 -0.010891999 0.001428184 0.011182533 16 1 0.034858336 0.039583591 0.172570054 ------------------------------------------------------------------- Cartesian Forces: Max 0.211232681 RMS 0.074072273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.310629377 RMS 0.051873859 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17833 -0.02790 -0.01486 -0.00799 -0.00670 Eigenvalues --- -0.00020 0.00618 0.00684 0.00975 0.01438 Eigenvalues --- 0.01621 0.02139 0.03162 0.03554 0.06355 Eigenvalues --- 0.06677 0.08022 0.08458 0.09234 0.11657 Eigenvalues --- 0.13773 0.14693 0.14972 0.16654 0.18616 Eigenvalues --- 0.20586 0.22908 0.25354 0.27125 0.30941 Eigenvalues --- 0.33696 0.33873 0.35893 0.36139 0.36556 Eigenvalues --- 0.36923 0.37912 0.38608 0.52657 0.58745 Eigenvalues --- 0.61790 0.806111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D34 R5 A16 D36 1 0.45976 0.31237 0.25868 0.23779 0.22625 R11 D31 A13 A19 R13 1 -0.22489 0.20084 -0.18757 0.18378 -0.17837 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01120 -0.01120 0.12028 -0.00670 2 R2 -0.38053 0.38053 -0.00008 -0.02790 3 R3 -0.00850 0.00850 0.01489 -0.01486 4 R4 0.00275 -0.00275 0.00521 -0.00799 5 R5 -0.05527 0.05527 -0.00364 -0.17833 6 R6 0.00048 -0.00048 -0.01023 -0.00020 7 R7 0.01939 -0.01939 0.00382 0.00618 8 R8 0.00059 -0.00059 0.00088 0.00684 9 R9 -0.41140 0.41140 -0.00083 0.00975 10 R10 0.00289 -0.00289 -0.00183 0.01438 11 R11 0.00358 -0.00358 -0.00514 0.01621 12 R12 0.06700 -0.06700 0.00399 0.02139 13 R13 -0.02576 0.02576 0.00365 0.03162 14 R14 0.00156 -0.00156 0.01316 0.03554 15 R15 0.00060 -0.00060 0.00976 0.06355 16 R16 0.01006 -0.01006 0.00635 0.06677 17 R17 0.12920 -0.12920 0.01633 0.08022 18 A1 0.00640 -0.00640 0.02019 0.08458 19 A2 0.02103 -0.02103 -0.01215 0.09234 20 A3 -0.02113 0.02113 0.00466 0.11657 21 A4 0.03439 -0.03439 -0.01317 0.13773 22 A5 0.03219 -0.03219 0.01765 0.14693 23 A6 0.00691 -0.00691 -0.00627 0.14972 24 A7 -0.01742 0.01742 0.00907 0.16654 25 A8 0.00406 -0.00406 -0.02896 0.18616 26 A9 0.01350 -0.01350 0.00881 0.20586 27 A10 -0.00484 0.00484 -0.00829 0.22908 28 A11 0.00748 -0.00748 0.04537 0.25354 29 A12 -0.00266 0.00266 -0.01198 0.27125 30 A13 0.01993 -0.01993 -0.00821 0.30941 31 A14 -0.02729 0.02729 -0.02190 0.33696 32 A15 0.03485 -0.03485 -0.00628 0.33873 33 A16 -0.01327 0.01327 0.01781 0.35893 34 A17 0.09312 -0.09312 -0.00701 0.36139 35 A18 -0.01387 0.01387 0.01552 0.36556 36 A19 0.02374 -0.02374 -0.00256 0.36923 37 A20 0.12014 -0.12014 -0.03633 0.37912 38 A21 -0.01099 0.01099 -0.09500 0.38608 39 A22 -0.03397 0.03397 0.01899 0.52657 40 A23 -0.01641 0.01641 -0.07342 0.58745 41 A24 0.04085 -0.04085 0.03458 0.61790 42 A25 0.04800 -0.04800 0.19431 0.80611 43 A26 -0.03638 0.03638 0.000001000.00000 44 A27 0.08382 -0.08382 0.000001000.00000 45 A28 -0.01881 0.01881 0.000001000.00000 46 A29 0.01822 -0.01822 0.000001000.00000 47 A30 -0.00252 0.00252 0.000001000.00000 48 A31 -0.04147 0.04147 0.000001000.00000 49 A32 -0.12658 0.12658 0.000001000.00000 50 D1 0.08664 -0.08664 0.000001000.00000 51 D2 0.09016 -0.09016 0.000001000.00000 52 D3 0.13138 -0.13138 0.000001000.00000 53 D4 0.13489 -0.13489 0.000001000.00000 54 D5 0.05202 -0.05202 0.000001000.00000 55 D6 0.05553 -0.05553 0.000001000.00000 56 D7 -0.00847 0.00847 0.000001000.00000 57 D8 -0.02310 0.02310 0.000001000.00000 58 D9 0.01881 -0.01881 0.000001000.00000 59 D10 -0.02572 0.02572 0.000001000.00000 60 D11 -0.04035 0.04035 0.000001000.00000 61 D12 0.00156 -0.00156 0.000001000.00000 62 D13 -0.00250 0.00250 0.000001000.00000 63 D14 -0.01712 0.01712 0.000001000.00000 64 D15 0.02478 -0.02478 0.000001000.00000 65 D16 -0.09315 0.09315 0.000001000.00000 66 D17 -0.01993 0.01993 0.000001000.00000 67 D18 -0.00355 0.00355 0.000001000.00000 68 D19 -0.00503 0.00503 0.000001000.00000 69 D20 -0.00674 0.00674 0.000001000.00000 70 D21 -0.00822 0.00822 0.000001000.00000 71 D22 -0.09177 0.09177 0.000001000.00000 72 D23 -0.11332 0.11332 0.000001000.00000 73 D24 -0.20949 0.20949 0.000001000.00000 74 D25 -0.09029 0.09029 0.000001000.00000 75 D26 -0.11185 0.11185 0.000001000.00000 76 D27 -0.20802 0.20802 0.000001000.00000 77 D28 0.12595 -0.12595 0.000001000.00000 78 D29 0.13608 -0.13608 0.000001000.00000 79 D30 0.14175 -0.14175 0.000001000.00000 80 D31 0.15609 -0.15609 0.000001000.00000 81 D32 0.16623 -0.16623 0.000001000.00000 82 D33 0.17190 -0.17190 0.000001000.00000 83 D34 0.11646 -0.11646 0.000001000.00000 84 D35 0.12659 -0.12659 0.000001000.00000 85 D36 0.13226 -0.13226 0.000001000.00000 86 D37 -0.09380 0.09380 0.000001000.00000 87 D38 -0.07332 0.07332 0.000001000.00000 88 D39 0.03417 -0.03417 0.000001000.00000 89 D40 -0.22793 0.22793 0.000001000.00000 90 D41 -0.20745 0.20745 0.000001000.00000 91 D42 -0.09996 0.09996 0.000001000.00000 92 D43 -0.10550 0.10550 0.000001000.00000 93 D44 -0.08502 0.08502 0.000001000.00000 94 D45 0.02247 -0.02247 0.000001000.00000 95 D46 -0.06144 0.06144 0.000001000.00000 96 D47 -0.18009 0.18009 0.000001000.00000 97 D48 -0.20004 0.20004 0.000001000.00000 RFO step: Lambda0=1.169805626D-01 Lambda=-9.91064787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.05127123 RMS(Int)= 0.00374956 Iteration 2 RMS(Cart)= 0.00287995 RMS(Int)= 0.00170242 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00170239 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47473 0.09741 0.00000 0.01171 0.01250 2.48723 R2 2.98854 0.31063 0.00000 0.00744 0.00924 2.99778 R3 1.98067 0.03164 0.00000 -0.02443 -0.02414 1.95653 R4 2.04452 -0.00220 0.00000 0.00143 0.00143 2.04595 R5 2.79181 -0.07751 0.00000 -0.06590 -0.06583 2.72598 R6 2.05064 -0.00953 0.00000 -0.00377 -0.00377 2.04687 R7 2.49985 0.07402 0.00000 0.02934 0.02855 2.52840 R8 2.04857 -0.00887 0.00000 -0.00311 -0.00311 2.04546 R9 3.60268 0.19324 0.00000 -0.11653 -0.11684 3.48584 R10 2.05159 -0.00656 0.00000 -0.00453 -0.00453 2.04706 R11 2.02756 -0.00338 0.00000 -0.00631 -0.00631 2.02125 R12 2.57340 0.02732 0.00000 0.02967 0.02829 2.60169 R13 1.88598 -0.03656 0.00000 0.02678 0.02728 1.91326 R14 2.04948 -0.00882 0.00000 -0.00663 -0.00663 2.04285 R15 2.06034 -0.00758 0.00000 -0.00062 -0.00062 2.05972 R16 1.89472 0.06830 0.00000 -0.00796 -0.00796 1.88676 R17 4.71004 0.10785 0.00000 0.15755 0.15706 4.86710 A1 1.97805 -0.00656 0.00000 -0.00969 -0.01081 1.96723 A2 2.24415 0.00423 0.00000 0.05022 0.05018 2.29433 A3 2.07785 -0.00329 0.00000 -0.01645 -0.01818 2.05967 A4 0.70313 0.05527 0.00000 0.00582 0.00958 0.71271 A5 1.89225 0.00223 0.00000 -0.03527 -0.03640 1.85585 A6 1.95621 0.00413 0.00000 -0.04127 -0.04199 1.91422 A7 2.22690 0.00737 0.00000 -0.02240 -0.02240 2.20450 A8 2.04832 -0.00414 0.00000 0.00621 0.00621 2.05453 A9 2.00650 -0.00288 0.00000 0.01632 0.01629 2.02279 A10 2.18372 -0.00072 0.00000 -0.00702 -0.00862 2.17509 A11 2.01158 0.00016 0.00000 0.01035 0.01112 2.02269 A12 2.08782 0.00057 0.00000 -0.00344 -0.00266 2.08516 A13 1.71090 0.04093 0.00000 0.04330 0.04507 1.75597 A14 2.11451 -0.00992 0.00000 -0.01220 -0.01256 2.10196 A15 2.14332 0.03008 0.00000 -0.00230 -0.01136 2.13197 A16 2.14252 -0.04461 0.00000 -0.05994 -0.06123 2.08129 A17 0.89096 0.05423 0.00000 0.10147 0.10363 0.99459 A18 2.02263 -0.02378 0.00000 0.00736 0.01190 2.03453 A19 2.23723 -0.04136 0.00000 -0.02928 -0.03151 2.20572 A20 0.75829 0.06627 0.00000 0.06033 0.06154 0.81983 A21 1.68543 0.01917 0.00000 0.00549 0.00491 1.69034 A22 2.05715 -0.05173 0.00000 -0.01191 -0.01093 2.04622 A23 2.15726 0.01262 0.00000 -0.00707 -0.00684 2.15042 A24 2.06529 0.03554 0.00000 0.01751 0.01623 2.08152 A25 1.88193 -0.03417 0.00000 -0.00394 -0.00697 1.87496 A26 1.93972 0.01032 0.00000 -0.04191 -0.04184 1.89788 A27 0.84456 0.09710 0.00000 0.05549 0.05598 0.90053 A28 2.13696 -0.00731 0.00000 -0.02125 -0.02239 2.11458 A29 2.16085 0.00986 0.00000 0.04811 0.04812 2.20897 A30 1.98483 -0.00446 0.00000 -0.02595 -0.02521 1.95963 A31 1.54321 0.00708 0.00000 0.02080 0.02186 1.56507 A32 0.68865 0.06150 0.00000 -0.06065 -0.06071 0.62794 D1 -0.67298 -0.03234 0.00000 -0.02434 -0.02407 -0.69705 D2 2.40713 -0.02527 0.00000 -0.02083 -0.02119 2.38594 D3 0.09601 0.03380 0.00000 -0.03385 -0.03274 0.06327 D4 -3.10706 0.04086 0.00000 -0.03034 -0.02987 -3.13693 D5 -2.92951 -0.02538 0.00000 0.05655 0.05762 -2.87189 D6 0.15061 -0.01832 0.00000 0.06006 0.06049 0.21110 D7 0.69199 0.03275 0.00000 0.09337 0.09371 0.78570 D8 3.07881 0.00072 0.00000 0.02342 0.02426 3.10307 D9 -1.39790 0.00413 0.00000 0.03300 0.03292 -1.36499 D10 -1.45097 0.03238 0.00000 0.00525 0.00571 -1.44526 D11 0.93585 0.00035 0.00000 -0.06471 -0.06375 0.87211 D12 2.74233 0.00376 0.00000 -0.05513 -0.05509 2.68724 D13 3.03966 0.02434 0.00000 0.02871 0.02863 3.06829 D14 -0.85670 -0.00768 0.00000 -0.04125 -0.04083 -0.89753 D15 0.94977 -0.00427 0.00000 -0.03167 -0.03217 0.91760 D16 -0.51672 -0.08251 0.00000 0.02544 0.02765 -0.48908 D17 2.51540 -0.02710 0.00000 -0.05894 -0.05627 2.45913 D18 -0.10055 0.00125 0.00000 0.00411 0.00393 -0.09662 D19 3.02790 0.00215 0.00000 -0.00619 -0.00670 3.02120 D20 3.10127 -0.00563 0.00000 0.00094 0.00137 3.10265 D21 -0.05346 -0.00472 0.00000 -0.00936 -0.00926 -0.06272 D22 0.54099 0.04136 0.00000 -0.00582 -0.00603 0.53496 D23 2.92103 0.01080 0.00000 -0.05792 -0.05848 2.86255 D24 -0.30306 -0.04504 0.00000 -0.16548 -0.16590 -0.46897 D25 -2.58693 0.04042 0.00000 0.00480 0.00486 -2.58207 D26 -0.20689 0.00986 0.00000 -0.04729 -0.04759 -0.25448 D27 2.85221 -0.04599 0.00000 -0.15486 -0.15501 2.69719 D28 -0.38970 -0.00091 0.00000 0.08914 0.08751 -0.30219 D29 1.21550 0.00675 0.00000 0.14507 0.14329 1.35878 D30 -2.88657 -0.00015 0.00000 0.12989 0.12898 -2.75759 D31 -2.75280 0.00831 0.00000 0.11226 0.11062 -2.64218 D32 -1.14760 0.01598 0.00000 0.16820 0.16640 -0.98120 D33 1.03351 0.00908 0.00000 0.15302 0.15210 1.18561 D34 1.81156 -0.01954 0.00000 0.00500 0.00855 1.82011 D35 -2.86642 -0.01187 0.00000 0.06094 0.06433 -2.80209 D36 -0.68530 -0.01877 0.00000 0.04576 0.05002 -0.63528 D37 -0.20075 -0.01527 0.00000 -0.11900 -0.11772 -0.31847 D38 -2.48337 0.01418 0.00000 -0.02965 -0.02866 -2.51203 D39 0.69598 0.08047 0.00000 -0.06016 -0.05967 0.63631 D40 -1.09131 -0.06762 0.00000 -0.18756 -0.18661 -1.27792 D41 2.90925 -0.03817 0.00000 -0.09822 -0.09755 2.81171 D42 -0.19458 0.02812 0.00000 -0.12873 -0.12857 -0.32314 D43 2.14163 -0.02267 0.00000 -0.16924 -0.16942 1.97221 D44 -0.14099 0.00678 0.00000 -0.07989 -0.08036 -0.22135 D45 3.03836 0.07307 0.00000 -0.11040 -0.11138 2.92698 D46 0.67748 0.06726 0.00000 0.00732 0.00281 0.68029 D47 -2.55054 0.02381 0.00000 -0.01124 -0.01484 -2.56538 D48 -2.96347 0.01165 0.00000 -0.14610 -0.14433 -3.10780 Item Value Threshold Converged? Maximum Force 0.310629 0.000450 NO RMS Force 0.051874 0.000300 NO Maximum Displacement 0.217291 0.001800 NO RMS Displacement 0.051626 0.001200 NO Predicted change in Energy=-5.111346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506175 -0.537238 -0.050644 2 6 0 0.745578 0.533374 -0.137944 3 6 0 -0.692439 0.570636 -0.030252 4 6 0 -1.475372 -0.509525 0.071910 5 6 0 -0.344862 -1.665693 0.959532 6 6 0 1.021401 -1.542780 1.076478 7 1 0 1.269320 -1.539491 0.055845 8 1 0 2.568227 -0.395161 0.104385 9 1 0 1.236508 1.492219 -0.251219 10 1 0 -1.139682 1.556159 -0.012052 11 1 0 -2.501924 -0.413689 0.404248 12 1 0 -1.187218 -1.460824 -0.323112 13 1 0 -0.908396 -0.881324 1.263268 14 1 0 -0.833203 -2.581366 0.656722 15 1 0 1.669371 -2.419159 1.066192 16 1 0 1.535275 -0.693323 1.182405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316183 0.000000 3 C 2.462053 1.442526 0.000000 4 C 2.984193 2.462579 1.337971 0.000000 5 C 2.391694 2.688755 2.470152 1.844627 0.000000 6 C 1.586356 2.421015 2.937453 2.882820 1.376756 7 H 1.035350 2.146771 2.882455 2.931625 1.854228 8 H 1.082671 2.059842 3.403357 4.045347 3.291142 9 H 2.057097 1.083157 2.149181 3.386101 3.733505 10 H 3.374072 2.148522 1.082411 2.094466 3.457752 11 H 4.035721 3.425955 2.105212 1.083255 2.555146 12 H 2.860352 2.783310 2.111256 1.069601 1.548131 13 H 2.770363 2.588512 1.956532 1.370777 1.012453 14 H 3.186144 3.581292 3.229066 2.246534 1.081031 15 H 2.194443 3.319757 3.964746 3.811129 2.153188 16 H 1.243230 1.967671 2.833874 3.214184 2.128401 6 7 8 9 10 6 C 0.000000 7 H 1.050318 0.000000 8 H 2.157467 1.731764 0.000000 9 H 3.319680 3.047397 2.337121 0.000000 10 H 3.931744 3.923131 4.191635 2.389052 0.000000 11 H 3.760394 3.951088 5.079045 4.247116 2.430907 12 H 2.616021 2.486841 3.927055 3.821006 3.033349 13 H 2.048544 2.575558 3.696792 3.539490 2.760663 14 H 2.166659 2.422223 4.080968 4.658558 4.202417 15 H 1.089958 1.398091 2.414453 4.149918 4.985634 16 H 0.998431 1.433831 1.522504 2.630805 3.693548 11 12 13 14 15 11 H 0.000000 12 H 1.831392 0.000000 13 H 1.869740 1.711771 0.000000 14 H 2.747216 1.530038 1.806570 0.000000 15 H 4.675444 3.317932 3.008098 2.541034 0.000000 16 H 4.121007 3.204311 2.452226 3.074206 1.734934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188482 0.704585 0.344339 2 6 0 -0.090182 1.344150 0.002237 3 6 0 1.229731 0.773690 -0.113020 4 6 0 1.546000 -0.483656 0.217469 5 6 0 -0.047555 -1.340394 -0.142019 6 6 0 -1.278696 -0.743807 -0.296399 7 1 0 -1.347359 -0.274613 0.640783 8 1 0 -2.138715 1.184500 0.147070 9 1 0 -0.179650 2.388557 -0.270597 10 1 0 1.992742 1.425774 -0.518254 11 1 0 2.473515 -0.924759 -0.126896 12 1 0 1.000120 -1.032709 0.955440 13 1 0 0.705868 -1.007351 -0.730660 14 1 0 0.119579 -2.196690 0.496300 15 1 0 -2.188399 -1.227827 0.058811 16 1 0 -1.462595 0.137713 -0.727639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5647320 4.3892028 2.6156402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 247.2929495848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002031 0.001105 -0.005289 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4725004. 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) = -231.103366447 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.9915 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.132507469 0.078514631 -0.125404786 2 6 -0.113305348 0.083167285 -0.032422673 3 6 0.083565426 0.093339790 -0.041972303 4 6 -0.031756783 -0.012963539 -0.064314919 5 6 -0.032001798 -0.094077939 0.087839347 6 6 -0.044596485 -0.113433478 0.133491795 7 1 0.025882712 -0.059742518 -0.191900435 8 1 0.000711456 0.002474685 -0.017724111 9 1 -0.003082709 -0.007683791 -0.001978100 10 1 0.003032984 -0.006660593 0.002591372 11 1 0.009351073 -0.007718531 0.011099974 12 1 -0.031806373 0.019653802 -0.073873505 13 1 -0.027136437 -0.008841560 0.108773821 14 1 0.014981844 -0.008383798 0.028247631 15 1 -0.013318125 -0.002056667 0.017423993 16 1 0.026971093 0.044412222 0.160122899 ------------------------------------------------------------------- Cartesian Forces: Max 0.191900435 RMS 0.068389081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.291605425 RMS 0.047578706 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16757 -0.02940 -0.01244 -0.00548 -0.00527 Eigenvalues --- -0.00018 0.00620 0.00678 0.00960 0.01434 Eigenvalues --- 0.01740 0.02206 0.03155 0.03523 0.06414 Eigenvalues --- 0.06636 0.08112 0.08472 0.09166 0.12032 Eigenvalues --- 0.13726 0.14797 0.14955 0.16914 0.18848 Eigenvalues --- 0.20571 0.22879 0.25768 0.27137 0.30918 Eigenvalues --- 0.33680 0.33870 0.35784 0.36134 0.36504 Eigenvalues --- 0.36911 0.37494 0.38186 0.52481 0.58551 Eigenvalues --- 0.61706 0.803831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D34 R5 A16 R11 1 0.47510 0.28748 0.25570 0.23061 -0.22569 D31 D36 A13 D28 A19 1 0.21807 0.20937 -0.19238 0.18134 0.17866 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01641 -0.01641 0.08655 -0.00548 2 R2 -0.35955 0.35955 -0.00107 -0.02940 3 R3 0.00402 -0.00402 0.01122 -0.01244 4 R4 0.00284 -0.00284 -0.00676 -0.16757 5 R5 -0.04943 0.04943 0.00948 -0.00527 6 R6 0.00077 -0.00077 -0.01224 -0.00018 7 R7 0.01981 -0.01981 0.00387 0.00620 8 R8 0.00086 -0.00086 0.00120 0.00678 9 R9 -0.39169 0.39169 0.00025 0.00960 10 R10 0.00332 -0.00332 -0.00195 0.01434 11 R11 0.00427 -0.00427 -0.00172 0.01740 12 R12 0.06518 -0.06518 0.00311 0.02206 13 R13 -0.02210 0.02210 0.00376 0.03155 14 R14 0.00216 -0.00216 0.01312 0.03523 15 R15 0.00073 -0.00073 0.00529 0.06414 16 R16 0.01185 -0.01185 0.00642 0.06636 17 R17 0.13318 -0.13318 0.00682 0.08112 18 A1 0.00245 -0.00245 0.01888 0.08472 19 A2 0.02104 -0.02104 -0.01369 0.09166 20 A3 -0.01617 0.01617 -0.00113 0.12032 21 A4 0.04994 -0.04994 -0.01243 0.13726 22 A5 0.03229 -0.03229 -0.01800 0.14797 23 A6 0.00945 -0.00945 -0.00454 0.14955 24 A7 -0.01298 0.01298 0.00513 0.16914 25 A8 0.00190 -0.00190 -0.02491 0.18848 26 A9 0.01124 -0.01124 0.01364 0.20571 27 A10 -0.00496 0.00496 -0.00411 0.22879 28 A11 0.00730 -0.00730 0.04664 0.25768 29 A12 -0.00235 0.00235 -0.01579 0.27137 30 A13 0.01893 -0.01893 -0.01114 0.30918 31 A14 -0.02741 0.02741 -0.02184 0.33680 32 A15 0.02359 -0.02359 -0.00421 0.33870 33 A16 -0.01208 0.01208 0.02641 0.35784 34 A17 0.09342 -0.09342 -0.00700 0.36134 35 A18 -0.01140 0.01140 0.01992 0.36504 36 A19 0.02174 -0.02174 0.00323 0.36911 37 A20 0.11538 -0.11538 -0.05296 0.37494 38 A21 -0.00712 0.00712 -0.06704 0.38186 39 A22 -0.02770 0.02770 0.01403 0.52481 40 A23 -0.01920 0.01920 -0.07016 0.58551 41 A24 0.03550 -0.03550 0.03101 0.61706 42 A25 0.04331 -0.04331 0.18112 0.80383 43 A26 -0.03519 0.03519 0.000001000.00000 44 A27 0.08586 -0.08586 0.000001000.00000 45 A28 -0.01469 0.01469 0.000001000.00000 46 A29 0.01227 -0.01227 0.000001000.00000 47 A30 0.00184 -0.00184 0.000001000.00000 48 A31 -0.04046 0.04046 0.000001000.00000 49 A32 -0.12160 0.12160 0.000001000.00000 50 D1 0.08329 -0.08329 0.000001000.00000 51 D2 0.08713 -0.08713 0.000001000.00000 52 D3 0.14712 -0.14712 0.000001000.00000 53 D4 0.15096 -0.15096 0.000001000.00000 54 D5 0.04893 -0.04893 0.000001000.00000 55 D6 0.05277 -0.05277 0.000001000.00000 56 D7 -0.01212 0.01212 0.000001000.00000 57 D8 -0.02457 0.02457 0.000001000.00000 58 D9 0.01662 -0.01662 0.000001000.00000 59 D10 -0.02403 0.02403 0.000001000.00000 60 D11 -0.03648 0.03648 0.000001000.00000 61 D12 0.00471 -0.00471 0.000001000.00000 62 D13 -0.00557 0.00557 0.000001000.00000 63 D14 -0.01803 0.01803 0.000001000.00000 64 D15 0.02316 -0.02316 0.000001000.00000 65 D16 -0.10880 0.10880 0.000001000.00000 66 D17 -0.01933 0.01933 0.000001000.00000 67 D18 -0.00448 0.00448 0.000001000.00000 68 D19 -0.00507 0.00507 0.000001000.00000 69 D20 -0.00799 0.00799 0.000001000.00000 70 D21 -0.00859 0.00859 0.000001000.00000 71 D22 -0.09329 0.09329 0.000001000.00000 72 D23 -0.11402 0.11402 0.000001000.00000 73 D24 -0.21252 0.21252 0.000001000.00000 74 D25 -0.09279 0.09279 0.000001000.00000 75 D26 -0.11353 0.11353 0.000001000.00000 76 D27 -0.21203 0.21203 0.000001000.00000 77 D28 0.12191 -0.12191 0.000001000.00000 78 D29 0.13657 -0.13657 0.000001000.00000 79 D30 0.13928 -0.13928 0.000001000.00000 80 D31 0.15179 -0.15179 0.000001000.00000 81 D32 0.16645 -0.16645 0.000001000.00000 82 D33 0.16916 -0.16916 0.000001000.00000 83 D34 0.12130 -0.12130 0.000001000.00000 84 D35 0.13596 -0.13596 0.000001000.00000 85 D36 0.13867 -0.13867 0.000001000.00000 86 D37 -0.09711 0.09711 0.000001000.00000 87 D38 -0.07681 0.07681 0.000001000.00000 88 D39 0.03848 -0.03848 0.000001000.00000 89 D40 -0.22852 0.22852 0.000001000.00000 90 D41 -0.20822 0.20822 0.000001000.00000 91 D42 -0.09293 0.09293 0.000001000.00000 92 D43 -0.10794 0.10794 0.000001000.00000 93 D44 -0.08764 0.08764 0.000001000.00000 94 D45 0.02765 -0.02765 0.000001000.00000 95 D46 -0.08787 0.08787 0.000001000.00000 96 D47 -0.20684 0.20684 0.000001000.00000 97 D48 -0.20637 0.20637 0.000001000.00000 RFO step: Lambda0=8.385582534D-02 Lambda=-8.73539420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.04101383 RMS(Int)= 0.00302555 Iteration 2 RMS(Cart)= 0.00200854 RMS(Int)= 0.00153760 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00153756 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 0.09050 0.00000 0.01252 0.01262 2.49985 R2 2.99778 0.29161 0.00000 -0.00013 0.00205 2.99983 R3 1.95653 0.04160 0.00000 0.02258 0.02205 1.97858 R4 2.04595 -0.00152 0.00000 -0.00023 -0.00023 2.04572 R5 2.72598 -0.07661 0.00000 -0.06275 -0.06286 2.66312 R6 2.04687 -0.00799 0.00000 -0.00228 -0.00228 2.04459 R7 2.52840 0.07546 0.00000 0.02697 0.02664 2.55504 R8 2.04546 -0.00727 0.00000 -0.00175 -0.00175 2.04371 R9 3.48584 0.15324 0.00000 -0.15857 -0.15798 3.32786 R10 2.04706 -0.00614 0.00000 -0.00342 -0.00342 2.04363 R11 2.02125 0.00123 0.00000 0.01795 0.01795 2.03920 R12 2.60169 0.02536 0.00000 0.03347 0.03207 2.63376 R13 1.91326 -0.03896 0.00000 -0.01669 -0.01604 1.89721 R14 2.04285 -0.00758 0.00000 -0.00447 -0.00447 2.03838 R15 2.05972 -0.00643 0.00000 -0.00312 -0.00312 2.05661 R16 1.88676 0.06866 0.00000 -0.01686 -0.01686 1.86990 R17 4.86710 0.10719 0.00000 0.13654 0.13572 5.00282 A1 1.96723 -0.01011 0.00000 -0.02134 -0.02263 1.94460 A2 2.29433 0.00470 0.00000 0.04695 0.04724 2.34158 A3 2.05967 -0.00468 0.00000 -0.01972 -0.02113 2.03854 A4 0.71271 0.04575 0.00000 0.01625 0.02072 0.73342 A5 1.85585 0.00668 0.00000 -0.02402 -0.02524 1.83061 A6 1.91422 0.00704 0.00000 -0.03848 -0.03900 1.87523 A7 2.20450 0.00704 0.00000 -0.02864 -0.02881 2.17569 A8 2.05453 -0.00436 0.00000 0.01004 0.01013 2.06465 A9 2.02279 -0.00248 0.00000 0.01922 0.01922 2.04202 A10 2.17509 -0.00517 0.00000 -0.01661 -0.01712 2.15798 A11 2.02269 0.00283 0.00000 0.01658 0.01682 2.03952 A12 2.08516 0.00236 0.00000 0.00023 0.00045 2.08561 A13 1.75597 0.04444 0.00000 0.04860 0.05032 1.80629 A14 2.10196 -0.00763 0.00000 -0.00768 -0.00782 2.09414 A15 2.13197 0.01687 0.00000 0.00248 -0.00258 2.12938 A16 2.08129 -0.04713 0.00000 -0.04950 -0.05062 2.03068 A17 0.99459 0.05020 0.00000 0.07685 0.07749 1.07208 A18 2.03453 -0.01765 0.00000 -0.00926 -0.00779 2.02674 A19 2.20572 -0.03927 0.00000 -0.03909 -0.04067 2.16504 A20 0.81983 0.06341 0.00000 0.08261 0.08318 0.90301 A21 1.69034 0.01998 0.00000 0.03253 0.03258 1.72292 A22 2.04622 -0.04767 0.00000 -0.01005 -0.00695 2.03926 A23 2.15042 0.01080 0.00000 -0.01532 -0.01566 2.13476 A24 2.08152 0.03249 0.00000 0.01839 0.01338 2.09490 A25 1.87496 -0.03158 0.00000 0.00045 -0.00186 1.87310 A26 1.89788 0.01157 0.00000 -0.01547 -0.01486 1.88302 A27 0.90053 0.08759 0.00000 0.04645 0.04664 0.94717 A28 2.11458 -0.01188 0.00000 -0.02865 -0.02882 2.08575 A29 2.20897 0.01180 0.00000 0.03816 0.03801 2.24698 A30 1.95963 -0.00023 0.00000 -0.00955 -0.00924 1.95038 A31 1.56507 0.00995 0.00000 0.01398 0.01386 1.57893 A32 0.62794 0.04426 0.00000 -0.06082 -0.06167 0.56627 D1 -0.69705 -0.02404 0.00000 -0.03809 -0.03749 -0.73454 D2 2.38594 -0.01970 0.00000 -0.02407 -0.02386 2.36207 D3 0.06327 0.02872 0.00000 -0.04885 -0.04746 0.01581 D4 -3.13693 0.03306 0.00000 -0.03483 -0.03383 3.11243 D5 -2.87189 -0.02005 0.00000 0.03353 0.03450 -2.83739 D6 0.21110 -0.01571 0.00000 0.04754 0.04813 0.25923 D7 0.78570 0.03307 0.00000 0.08919 0.08962 0.87532 D8 3.10307 0.00255 0.00000 0.04109 0.04115 -3.13897 D9 -1.36499 0.00709 0.00000 0.04721 0.04684 -1.31814 D10 -1.44526 0.03101 0.00000 -0.00301 -0.00161 -1.44687 D11 0.87211 0.00049 0.00000 -0.05111 -0.05008 0.82203 D12 2.68724 0.00503 0.00000 -0.04499 -0.04438 2.64286 D13 3.06829 0.02472 0.00000 0.02790 0.02810 3.09639 D14 -0.89753 -0.00580 0.00000 -0.02020 -0.02037 -0.91791 D15 0.91760 -0.00126 0.00000 -0.01408 -0.01467 0.90293 D16 -0.48908 -0.06562 0.00000 0.03463 0.03732 -0.45176 D17 2.45913 -0.02099 0.00000 -0.04176 -0.03864 2.42049 D18 -0.09662 -0.00036 0.00000 0.00830 0.00897 -0.08765 D19 3.02120 0.00101 0.00000 0.01849 0.01898 3.04018 D20 3.10265 -0.00456 0.00000 -0.00525 -0.00425 3.09839 D21 -0.06272 -0.00319 0.00000 0.00494 0.00575 -0.05697 D22 0.53496 0.04031 0.00000 0.01972 0.02013 0.55509 D23 2.86255 0.01115 0.00000 -0.00874 -0.00860 2.85395 D24 -0.46897 -0.04446 0.00000 -0.10205 -0.10216 -0.57113 D25 -2.58207 0.03890 0.00000 0.00899 0.00968 -2.57239 D26 -0.25448 0.00974 0.00000 -0.01947 -0.01905 -0.27353 D27 2.69719 -0.04588 0.00000 -0.11278 -0.11261 2.58458 D28 -0.30219 0.00253 0.00000 0.03409 0.03303 -0.26916 D29 1.35878 0.00597 0.00000 0.10702 0.10466 1.46344 D30 -2.75759 0.00130 0.00000 0.05938 0.06004 -2.69755 D31 -2.64218 0.00835 0.00000 0.03788 0.03741 -2.60477 D32 -0.98120 0.01178 0.00000 0.11081 0.10904 -0.87217 D33 1.18561 0.00712 0.00000 0.06317 0.06442 1.25003 D34 1.82011 -0.01492 0.00000 -0.00820 -0.00646 1.81366 D35 -2.80209 -0.01149 0.00000 0.06472 0.06517 -2.73692 D36 -0.63528 -0.01615 0.00000 0.01708 0.02055 -0.61473 D37 -0.31847 -0.01498 0.00000 -0.07905 -0.07834 -0.39680 D38 -2.51203 0.00887 0.00000 -0.03389 -0.03338 -2.54541 D39 0.63631 0.07143 0.00000 -0.02590 -0.02572 0.61059 D40 -1.27792 -0.06397 0.00000 -0.17228 -0.17108 -1.44900 D41 2.81171 -0.04012 0.00000 -0.12712 -0.12612 2.68559 D42 -0.32314 0.02244 0.00000 -0.11912 -0.11846 -0.44160 D43 1.97221 -0.01859 0.00000 -0.09836 -0.09878 1.87343 D44 -0.22135 0.00526 0.00000 -0.05320 -0.05382 -0.27517 D45 2.92698 0.06782 0.00000 -0.04521 -0.04616 2.88083 D46 0.68029 0.06355 0.00000 -0.00902 -0.01449 0.66580 D47 -2.56538 0.01888 0.00000 -0.08199 -0.08690 -2.65227 D48 -3.10780 0.01266 0.00000 -0.13395 -0.13232 3.04306 Item Value Threshold Converged? Maximum Force 0.291605 0.000450 NO RMS Force 0.047579 0.000300 NO Maximum Displacement 0.136278 0.001800 NO RMS Displacement 0.041348 0.001200 NO Predicted change in Energy=-4.417827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483289 -0.548228 -0.083956 2 6 0 0.746525 0.548241 -0.153961 3 6 0 -0.656169 0.581019 -0.022058 4 6 0 -1.423559 -0.525953 0.095477 5 6 0 -0.381225 -1.659722 0.949482 6 6 0 0.996216 -1.499955 1.089479 7 1 0 1.268839 -1.563467 0.055850 8 1 0 2.543434 -0.413700 0.088975 9 1 0 1.250148 1.497243 -0.281927 10 1 0 -1.122496 1.556629 -0.003763 11 1 0 -2.439851 -0.443322 0.455815 12 1 0 -1.165238 -1.454995 -0.388885 13 1 0 -0.962816 -0.938076 1.335383 14 1 0 -0.822522 -2.580761 0.602406 15 1 0 1.639595 -2.377693 1.096884 16 1 0 1.514590 -0.664444 1.200562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322863 0.000000 3 C 2.419982 1.409264 0.000000 4 C 2.912466 2.434209 1.352068 0.000000 5 C 2.404126 2.713762 2.457723 1.761026 0.000000 6 C 1.587443 2.409065 2.880337 2.791421 1.393725 7 H 1.047017 2.185439 2.882802 2.885656 1.878977 8 H 1.082548 2.052615 3.352500 3.968586 3.293428 9 H 2.068212 1.081951 2.130973 3.374087 3.760874 10 H 3.350667 2.129001 1.081485 2.106569 3.435559 11 H 3.961487 3.392346 2.111671 1.081443 2.441572 12 H 2.816008 2.779025 2.130508 1.079099 1.564550 13 H 2.854809 2.710928 2.060176 1.385458 1.003963 14 H 3.149452 3.581152 3.227147 2.200104 1.078665 15 H 2.183062 3.305038 3.908522 3.716809 2.149634 16 H 1.290145 1.973642 2.785350 3.142150 2.155860 6 7 8 9 10 6 C 0.000000 7 H 1.070863 0.000000 8 H 2.138887 1.716873 0.000000 9 H 3.305818 3.079349 2.337063 0.000000 10 H 3.876445 3.931544 4.162912 2.389632 0.000000 11 H 3.650282 3.894750 4.996856 4.233928 2.438532 12 H 2.619059 2.476749 3.881609 3.815919 3.036449 13 H 2.052799 2.647377 3.757964 3.666563 2.835906 14 H 2.170989 2.389017 4.036016 4.659198 4.192305 15 H 1.088309 1.372653 2.385387 4.131335 4.931477 16 H 0.989509 1.476144 1.535258 2.634502 3.652093 11 12 13 14 15 11 H 0.000000 12 H 1.833477 0.000000 13 H 1.788869 1.811431 0.000000 14 H 2.684378 1.538656 1.804259 0.000000 15 H 4.560114 3.305446 2.983610 2.519478 0.000000 16 H 4.030030 3.214466 2.496115 3.080934 1.720929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189329 0.662857 0.367229 2 6 0 -0.123066 1.354956 0.001104 3 6 0 1.175344 0.821156 -0.122235 4 6 0 1.499005 -0.447294 0.215950 5 6 0 0.026891 -1.351734 -0.124760 6 6 0 -1.220642 -0.764264 -0.327263 7 1 0 -1.352419 -0.333582 0.644279 8 1 0 -2.154627 1.100572 0.146969 9 1 0 -0.253180 2.396160 -0.262682 10 1 0 1.936760 1.476086 -0.523386 11 1 0 2.422903 -0.882501 -0.139756 12 1 0 1.011634 -0.964814 1.027798 13 1 0 0.758700 -1.092555 -0.761332 14 1 0 0.174380 -2.169264 0.563289 15 1 0 -2.117332 -1.280590 0.010040 16 1 0 -1.436041 0.096432 -0.765365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4683300 4.5817352 2.6804194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 248.3004715850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.001104 0.002275 -0.015102 Ang= 1.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4725060. 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) = -231.143692533 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.9919 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.134507222 0.055718431 -0.123864741 2 6 -0.105684296 0.079290674 -0.029503866 3 6 0.072577612 0.089096808 -0.035595656 4 6 -0.016906960 -0.029137581 -0.060346420 5 6 -0.022483351 -0.078001868 0.068515454 6 6 -0.047972986 -0.107019729 0.117409436 7 1 0.020696689 -0.054736783 -0.170517022 8 1 0.002301839 0.003140437 -0.018749626 9 1 -0.002263790 -0.007112820 -0.001004605 10 1 0.002416690 -0.005997927 0.001572910 11 1 0.007835105 -0.006676514 0.007291522 12 1 -0.036040209 0.031239777 -0.070144907 13 1 -0.036122938 -0.008046442 0.113160186 14 1 0.014425355 -0.010633475 0.028240929 15 1 -0.012494008 -0.003741083 0.022800752 16 1 0.025208027 0.052618096 0.150735654 ------------------------------------------------------------------- Cartesian Forces: Max 0.170517022 RMS 0.063798241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.266561591 RMS 0.044080975 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.14384 -0.04308 -0.02513 -0.00877 -0.00513 Eigenvalues --- 0.00345 0.00658 0.00725 0.01030 0.01437 Eigenvalues --- 0.02018 0.02264 0.03183 0.03482 0.06394 Eigenvalues --- 0.06718 0.08066 0.08345 0.09169 0.11929 Eigenvalues --- 0.13713 0.14951 0.15038 0.17342 0.18741 Eigenvalues --- 0.20938 0.22936 0.26353 0.27344 0.30960 Eigenvalues --- 0.33616 0.33863 0.35612 0.36128 0.36446 Eigenvalues --- 0.36923 0.37127 0.38227 0.52359 0.58800 Eigenvalues --- 0.61638 0.812511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D34 R5 A16 R11 1 0.44872 0.24759 0.24078 0.21386 -0.20912 D31 D39 A13 D28 D36 1 0.20054 -0.18009 -0.17778 0.17589 0.17510 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8773 Tangent TS vect // Eig F Eigenval 1 R1 0.02006 -0.07765 -0.02867 -0.04308 2 R2 -0.33820 0.16721 0.00473 -0.14384 3 R3 0.00883 -0.06051 -0.00338 -0.02513 4 R4 0.00299 -0.00143 0.02142 -0.00877 5 R5 -0.04395 0.04760 0.02755 -0.00513 6 R6 0.00100 -0.00060 -0.01848 0.00345 7 R7 0.01956 -0.06060 0.00909 0.00658 8 R8 0.00106 0.00119 -0.00470 0.00725 9 R9 -0.37234 0.27375 0.00215 0.01030 10 R10 0.00371 0.00294 -0.00438 0.01437 11 R11 0.00334 0.00105 -0.00381 0.02018 12 R12 0.06023 -0.03140 0.00953 0.02264 13 R13 -0.01575 -0.04369 0.00479 0.03183 14 R14 0.00266 -0.00041 0.02650 0.03482 15 R15 0.00102 -0.00223 0.01547 0.06394 16 R16 0.01407 -0.14678 0.01352 0.06718 17 R17 0.13258 -0.20083 0.01794 0.08066 18 A1 -0.00173 0.03578 0.03479 0.08345 19 A2 0.02174 -0.00484 -0.02332 0.09169 20 A3 -0.01130 0.00670 -0.01080 0.11929 21 A4 0.06468 -0.05608 -0.02214 0.13713 22 A5 0.03201 -0.07361 -0.01046 0.14951 23 A6 0.01232 -0.02275 -0.02804 0.15038 24 A7 -0.00761 -0.03789 0.01236 0.17342 25 A8 -0.00056 0.03454 -0.03946 0.18741 26 A9 0.00829 0.00507 0.01813 0.20938 27 A10 -0.00324 0.01455 -0.00156 0.22936 28 A11 0.00622 -0.00985 0.09242 0.26353 29 A12 -0.00298 -0.00471 -0.03204 0.27344 30 A13 0.01741 0.00001 -0.02918 0.30960 31 A14 -0.02773 -0.00940 -0.05121 0.33616 32 A15 0.01469 0.08198 -0.00644 0.33863 33 A16 -0.01051 -0.01884 0.08460 0.35612 34 A17 0.09276 -0.14860 -0.01473 0.36128 35 A18 -0.00983 -0.02122 0.05868 0.36446 36 A19 0.02362 -0.06321 0.04456 0.36923 37 A20 0.10622 -0.07979 -0.10004 0.37127 38 A21 -0.00586 -0.04007 -0.07505 0.38227 39 A22 -0.01838 0.04030 0.01871 0.52359 40 A23 -0.02455 0.03989 -0.12160 0.58800 41 A24 0.02452 -0.04818 0.05944 0.61638 42 A25 0.03903 -0.00153 0.34478 0.81251 43 A26 -0.03390 -0.02235 0.000001000.00000 44 A27 0.08702 -0.08391 0.000001000.00000 45 A28 -0.01219 0.00405 0.000001000.00000 46 A29 0.00696 0.04034 0.000001000.00000 47 A30 0.00398 -0.04288 0.000001000.00000 48 A31 -0.04101 0.05050 0.000001000.00000 49 A32 -0.11567 0.11310 0.000001000.00000 50 D1 0.08025 -0.11787 0.000001000.00000 51 D2 0.08387 -0.07041 0.000001000.00000 52 D3 0.16344 -0.16214 0.000001000.00000 53 D4 0.16707 -0.11468 0.000001000.00000 54 D5 0.04697 -0.05281 0.000001000.00000 55 D6 0.05059 -0.00534 0.000001000.00000 56 D7 -0.01547 0.01004 0.000001000.00000 57 D8 -0.02704 -0.00108 0.000001000.00000 58 D9 0.01327 -0.05208 0.000001000.00000 59 D10 -0.01937 0.03086 0.000001000.00000 60 D11 -0.03094 0.01974 0.000001000.00000 61 D12 0.00937 -0.03126 0.000001000.00000 62 D13 -0.00840 -0.01014 0.000001000.00000 63 D14 -0.01997 -0.02127 0.000001000.00000 64 D15 0.02034 -0.07226 0.000001000.00000 65 D16 -0.12206 0.08647 0.000001000.00000 66 D17 -0.01632 -0.01237 0.000001000.00000 67 D18 -0.00521 0.06178 0.000001000.00000 68 D19 -0.00564 0.06046 0.000001000.00000 69 D20 -0.00859 0.01416 0.000001000.00000 70 D21 -0.00902 0.01285 0.000001000.00000 71 D22 -0.09526 0.07248 0.000001000.00000 72 D23 -0.11624 0.03778 0.000001000.00000 73 D24 -0.21428 0.25040 0.000001000.00000 74 D25 -0.09488 0.07386 0.000001000.00000 75 D26 -0.11586 0.03916 0.000001000.00000 76 D27 -0.21391 0.25177 0.000001000.00000 77 D28 0.11914 -0.17011 0.000001000.00000 78 D29 0.13638 -0.11493 0.000001000.00000 79 D30 0.14096 -0.12036 0.000001000.00000 80 D31 0.14988 -0.14195 0.000001000.00000 81 D32 0.16712 -0.08677 0.000001000.00000 82 D33 0.17170 -0.09220 0.000001000.00000 83 D34 0.12448 -0.07215 0.000001000.00000 84 D35 0.14172 -0.01697 0.000001000.00000 85 D36 0.14631 -0.02240 0.000001000.00000 86 D37 -0.09907 0.16600 0.000001000.00000 87 D38 -0.07798 0.19489 0.000001000.00000 88 D39 0.04153 0.05108 0.000001000.00000 89 D40 -0.22462 0.25631 0.000001000.00000 90 D41 -0.20353 0.28520 0.000001000.00000 91 D42 -0.08402 0.14139 0.000001000.00000 92 D43 -0.11166 0.06036 0.000001000.00000 93 D44 -0.09057 0.08925 0.000001000.00000 94 D45 0.02894 -0.05456 0.000001000.00000 95 D46 -0.11490 0.08630 0.000001000.00000 96 D47 -0.23038 0.28689 0.000001000.00000 97 D48 -0.21226 0.25326 0.000001000.00000 RFO step: Lambda0=1.432175150D-02 Lambda=-2.35683382D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.04077080 RMS(Int)= 0.00126775 Iteration 2 RMS(Cart)= 0.00110293 RMS(Int)= 0.00044804 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00044803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49985 0.08866 0.00000 -0.00145 -0.00166 2.49819 R2 2.99983 0.26656 0.00000 0.18210 0.18149 3.18133 R3 1.97858 0.03789 0.00000 -0.03216 -0.03219 1.94638 R4 2.04572 -0.00035 0.00000 0.00070 0.00070 2.04642 R5 2.66312 -0.06711 0.00000 0.04100 0.04073 2.70385 R6 2.04459 -0.00717 0.00000 -0.00429 -0.00429 2.04030 R7 2.55504 0.07126 0.00000 -0.01711 -0.01722 2.53781 R8 2.04371 -0.00643 0.00000 -0.00197 -0.00197 2.04174 R9 3.32786 0.14104 0.00000 0.19476 0.19508 3.52293 R10 2.04363 -0.00544 0.00000 0.00181 0.00181 2.04544 R11 2.03920 -0.00404 0.00000 -0.04912 -0.04912 1.99009 R12 2.63376 0.01762 0.00000 -0.02732 -0.02715 2.60661 R13 1.89721 -0.02708 0.00000 -0.04537 -0.04594 1.85128 R14 2.03838 -0.00591 0.00000 -0.00673 -0.00673 2.03165 R15 2.05661 -0.00421 0.00000 -0.00080 -0.00080 2.05581 R16 1.86990 0.07456 0.00000 -0.02999 -0.02999 1.83991 R17 5.00282 0.10586 0.00000 -0.00023 0.00038 5.00320 A1 1.94460 -0.01100 0.00000 -0.01625 -0.01649 1.92811 A2 2.34158 0.00353 0.00000 0.02673 0.02611 2.36768 A3 2.03854 -0.00466 0.00000 -0.00915 -0.01014 2.02840 A4 0.73342 0.03724 0.00000 0.00523 0.00563 0.73905 A5 1.83061 0.00812 0.00000 -0.02948 -0.02953 1.80108 A6 1.87523 0.00888 0.00000 -0.03230 -0.03253 1.84269 A7 2.17569 0.00649 0.00000 0.00071 -0.00039 2.17531 A8 2.06465 -0.00478 0.00000 0.00186 0.00233 2.06698 A9 2.04202 -0.00161 0.00000 -0.00184 -0.00137 2.04065 A10 2.15798 -0.00605 0.00000 0.00815 0.00721 2.16518 A11 2.03952 0.00361 0.00000 -0.00785 -0.00740 2.03212 A12 2.08561 0.00247 0.00000 -0.00019 0.00026 2.08587 A13 1.80629 0.03875 0.00000 -0.01604 -0.01602 1.79027 A14 2.09414 -0.00548 0.00000 -0.00443 -0.00423 2.08991 A15 2.12938 0.00569 0.00000 -0.00363 -0.00375 2.12563 A16 2.03068 -0.04261 0.00000 0.01762 0.01763 2.04831 A17 1.07208 0.05417 0.00000 0.01479 0.01467 1.08675 A18 2.02674 -0.01371 0.00000 0.00459 0.00439 2.03113 A19 2.16504 -0.03219 0.00000 0.00011 0.00010 2.16514 A20 0.90301 0.06322 0.00000 0.00865 0.00922 0.91223 A21 1.72292 0.01801 0.00000 0.00554 0.00529 1.72821 A22 2.03926 -0.04298 0.00000 -0.00867 -0.00933 2.02993 A23 2.13476 0.00731 0.00000 -0.00063 -0.00033 2.13443 A24 2.09490 0.02751 0.00000 0.00667 0.00684 2.10175 A25 1.87310 -0.03187 0.00000 -0.04142 -0.04128 1.83182 A26 1.88302 0.01286 0.00000 -0.00424 -0.00433 1.87869 A27 0.94717 0.08090 0.00000 0.01147 0.01315 0.96032 A28 2.08575 -0.01228 0.00000 0.00124 0.00035 2.08610 A29 2.24698 0.01048 0.00000 0.03282 0.03276 2.27974 A30 1.95038 0.00117 0.00000 -0.03341 -0.03385 1.91653 A31 1.57893 0.01206 0.00000 0.01899 0.01874 1.59767 A32 0.56627 0.02863 0.00000 0.02335 0.02312 0.58939 D1 -0.73454 -0.01904 0.00000 -0.06872 -0.06785 -0.80239 D2 2.36207 -0.01643 0.00000 -0.04871 -0.04794 2.31413 D3 0.01581 0.02302 0.00000 -0.08981 -0.09056 -0.07475 D4 3.11243 0.02563 0.00000 -0.06980 -0.07066 3.04177 D5 -2.83739 -0.01750 0.00000 -0.00878 -0.00867 -2.84605 D6 0.25923 -0.01489 0.00000 0.01124 0.01124 0.27047 D7 0.87532 0.03086 0.00000 0.06134 0.06059 0.93590 D8 -3.13897 0.00245 0.00000 0.03172 0.03147 -3.10750 D9 -1.31814 0.00751 0.00000 -0.00522 -0.00543 -1.32357 D10 -1.44687 0.03124 0.00000 0.00312 0.00285 -1.44401 D11 0.82203 0.00284 0.00000 -0.02650 -0.02626 0.79577 D12 2.64286 0.00789 0.00000 -0.06344 -0.06316 2.57970 D13 3.09639 0.02374 0.00000 0.01917 0.01913 3.11552 D14 -0.91791 -0.00467 0.00000 -0.01044 -0.00998 -0.92789 D15 0.90293 0.00039 0.00000 -0.04739 -0.04688 0.85604 D16 -0.45176 -0.05317 0.00000 0.05416 0.05445 -0.39731 D17 2.42049 -0.01689 0.00000 -0.01972 -0.01998 2.40052 D18 -0.08765 -0.00327 0.00000 0.01477 0.01456 -0.07309 D19 3.04018 -0.00096 0.00000 0.02411 0.02393 3.06411 D20 3.09839 -0.00576 0.00000 -0.00510 -0.00516 3.09324 D21 -0.05697 -0.00346 0.00000 0.00425 0.00422 -0.05275 D22 0.55509 0.03964 0.00000 0.02531 0.02517 0.58026 D23 2.85395 0.01257 0.00000 0.03089 0.03101 2.88496 D24 -0.57113 -0.04647 0.00000 0.01701 0.01702 -0.55411 D25 -2.57239 0.03727 0.00000 0.01578 0.01558 -2.55681 D26 -0.27353 0.01020 0.00000 0.02137 0.02142 -0.25211 D27 2.58458 -0.04884 0.00000 0.00749 0.00743 2.59201 D28 -0.26916 0.00283 0.00000 0.00268 0.00321 -0.26595 D29 1.46344 0.00043 0.00000 -0.00464 -0.00464 1.45880 D30 -2.69755 0.00219 0.00000 -0.00315 -0.00282 -2.70036 D31 -2.60477 0.00928 0.00000 0.00925 0.00963 -2.59514 D32 -0.87217 0.00688 0.00000 0.00193 0.00178 -0.87039 D33 1.25003 0.00864 0.00000 0.00342 0.00360 1.25364 D34 1.81366 -0.01134 0.00000 0.00594 0.00617 1.81983 D35 -2.73692 -0.01374 0.00000 -0.00137 -0.00168 -2.73861 D36 -0.61473 -0.01198 0.00000 0.00012 0.00014 -0.61458 D37 -0.39680 -0.01355 0.00000 -0.02734 -0.02648 -0.42328 D38 -2.54541 0.00598 0.00000 0.01394 0.01409 -2.53131 D39 0.61059 0.06536 0.00000 -0.04823 -0.04856 0.56203 D40 -1.44900 -0.06349 0.00000 -0.03369 -0.03316 -1.48215 D41 2.68559 -0.04397 0.00000 0.00759 0.00741 2.69300 D42 -0.44160 0.01542 0.00000 -0.05458 -0.05524 -0.49684 D43 1.87343 -0.01489 0.00000 -0.01786 -0.01701 1.85642 D44 -0.27517 0.00464 0.00000 0.02342 0.02356 -0.25161 D45 2.88083 0.06402 0.00000 -0.03875 -0.03909 2.84173 D46 0.66580 0.05936 0.00000 0.05421 0.05470 0.72051 D47 -2.65227 0.00994 0.00000 0.03801 0.03814 -2.61413 D48 3.04306 0.01035 0.00000 -0.00213 -0.00127 3.04180 Item Value Threshold Converged? Maximum Force 0.266562 0.000450 NO RMS Force 0.044081 0.000300 NO Maximum Displacement 0.111425 0.001800 NO RMS Displacement 0.040996 0.001200 NO Predicted change in Energy=-6.909296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475457 -0.540870 -0.131900 2 6 0 0.745061 0.560580 -0.163053 3 6 0 -0.679046 0.596046 -0.029286 4 6 0 -1.453117 -0.497411 0.063935 5 6 0 -0.358091 -1.692590 0.984758 6 6 0 1.001324 -1.525776 1.148443 7 1 0 1.293140 -1.541248 0.032007 8 1 0 2.536345 -0.406763 0.039124 9 1 0 1.249299 1.508708 -0.274873 10 1 0 -1.135124 1.575071 -0.000011 11 1 0 -2.478126 -0.402783 0.398587 12 1 0 -1.199244 -1.399459 -0.416579 13 1 0 -0.929908 -0.991624 1.360782 14 1 0 -0.785731 -2.615506 0.636628 15 1 0 1.651854 -2.397725 1.152086 16 1 0 1.534667 -0.715834 1.235111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321984 0.000000 3 C 2.438235 1.430815 0.000000 4 C 2.935437 2.450073 1.342953 0.000000 5 C 2.436244 2.758839 2.523717 1.864256 0.000000 6 C 1.683485 2.477615 2.951747 2.873669 1.379358 7 H 1.029982 2.180853 2.908831 2.938119 1.912381 8 H 1.082920 2.045807 3.368834 3.990569 3.305350 9 H 2.066968 1.079678 2.147505 3.382655 3.797194 10 H 3.362994 2.142631 1.080442 2.097711 3.500165 11 H 3.991404 3.410636 2.101767 1.082400 2.549852 12 H 2.823516 2.772427 2.098247 1.053108 1.660484 13 H 2.866542 2.745347 2.125068 1.483175 0.979654 14 H 3.163499 3.615292 3.281598 2.293405 1.075102 15 H 2.264431 3.362058 3.973838 3.799488 2.136608 16 H 1.379434 2.051237 2.867098 3.216553 2.144589 6 7 8 9 10 6 C 0.000000 7 H 1.154048 0.000000 8 H 2.199789 1.683053 0.000000 9 H 3.360865 3.065669 2.328972 0.000000 10 H 3.936827 3.950814 4.172395 2.401129 0.000000 11 H 3.732287 3.956378 5.027340 4.242763 2.423725 12 H 2.703284 2.536397 3.892009 3.804323 3.004242 13 H 2.014960 2.647579 3.755496 3.698103 2.912352 14 H 2.154769 2.416878 4.033826 4.688424 4.253036 15 H 1.087886 1.454925 2.446414 4.178334 4.987752 16 H 0.973639 1.478887 1.590368 2.703714 3.728478 11 12 13 14 15 11 H 0.000000 12 H 1.814772 0.000000 13 H 1.915603 1.843335 0.000000 14 H 2.795891 1.661026 1.783866 0.000000 15 H 4.648041 3.403822 2.947230 2.500989 0.000000 16 H 4.110995 3.266449 2.483140 3.057970 1.688011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091120 0.815844 0.404866 2 6 0 0.029494 1.373961 -0.019833 3 6 0 1.280788 0.691656 -0.146149 4 6 0 1.484410 -0.581530 0.229430 5 6 0 -0.165718 -1.376195 -0.118472 6 6 0 -1.329542 -0.671765 -0.346330 7 1 0 -1.385312 -0.134039 0.673261 8 1 0 -2.005815 1.352660 0.186052 9 1 0 0.006611 2.411933 -0.316135 10 1 0 2.095114 1.256242 -0.576811 11 1 0 2.369710 -1.105603 -0.106993 12 1 0 0.966448 -1.010485 1.039831 13 1 0 0.568009 -1.217713 -0.747957 14 1 0 -0.113755 -2.187490 0.585050 15 1 0 -2.276776 -1.072209 0.008479 16 1 0 -1.474106 0.194884 -0.765847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938104 4.4031617 2.5988228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 244.8350623315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998464 0.006722 -0.004038 0.054843 Ang= 6.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724892. 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) = -231.206353609 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.9928 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.122851403 0.054621092 -0.105507221 2 6 -0.101992822 0.061803036 -0.027475565 3 6 0.070861515 0.076845963 -0.032741227 4 6 -0.018480441 -0.009010869 -0.050617031 5 6 0.000761980 -0.085514292 0.063225331 6 6 -0.049475497 -0.115347686 0.083742242 7 1 0.009429192 -0.053745185 -0.145954913 8 1 0.003774423 0.005161969 -0.016186501 9 1 -0.001563682 -0.005609921 0.000966155 10 1 0.002284353 -0.005019131 0.005917430 11 1 0.007976743 -0.007953993 0.008491046 12 1 -0.024149520 0.009771398 -0.062062671 13 1 -0.053463581 0.013642116 0.106193816 14 1 0.009069355 -0.007472902 0.021033438 15 1 -0.011080474 -0.003122924 0.009550082 16 1 0.033197054 0.070951330 0.141425589 ------------------------------------------------------------------- Cartesian Forces: Max 0.145954913 RMS 0.058438121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.225026302 RMS 0.037941714 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.08559 -0.03975 -0.01658 -0.00831 -0.00246 Eigenvalues --- 0.00629 0.00718 0.01010 0.01128 0.01497 Eigenvalues --- 0.02042 0.02702 0.03177 0.04814 0.06417 Eigenvalues --- 0.06949 0.07980 0.08550 0.09605 0.13248 Eigenvalues --- 0.13659 0.14964 0.15114 0.18579 0.20077 Eigenvalues --- 0.21833 0.23185 0.25978 0.27341 0.32478 Eigenvalues --- 0.33409 0.33867 0.35191 0.36116 0.36319 Eigenvalues --- 0.36776 0.36985 0.38172 0.52686 0.58294 Eigenvalues --- 0.61859 0.788331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D38 D31 D3 D28 1 0.24837 -0.23774 0.23617 0.23018 0.22702 D41 D4 D36 D1 D33 1 -0.18147 0.17861 0.17632 0.16985 0.16412 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01975 0.04090 -0.02527 -0.08559 2 R2 -0.35765 -0.14621 -0.01381 -0.03975 3 R3 0.01013 -0.01428 0.00109 -0.01658 4 R4 0.00285 0.00055 0.01695 -0.00831 5 R5 -0.04446 0.10819 0.02918 -0.00246 6 R6 0.00122 0.00078 -0.01809 0.00629 7 R7 0.02079 -0.00501 -0.00607 0.00718 8 R8 0.00112 0.00111 -0.01120 0.01010 9 R9 -0.39327 0.07845 -0.03149 0.01128 10 R10 0.00347 0.01231 0.00865 0.01497 11 R11 0.00636 -0.13199 0.00089 0.02042 12 R12 0.06088 -0.04725 0.01208 0.02702 13 R13 -0.01345 -0.07511 0.01050 0.03177 14 R14 0.00294 -0.00107 -0.02322 0.04814 15 R15 0.00101 0.00259 -0.01416 0.06417 16 R16 0.01521 0.04633 0.01850 0.06949 17 R17 0.12209 0.08951 0.03071 0.07980 18 A1 0.00017 -0.02655 -0.02756 0.08550 19 A2 0.02305 0.02382 -0.03850 0.09605 20 A3 -0.00907 0.00441 0.02128 0.13248 21 A4 0.05996 0.06726 -0.02837 0.13659 22 A5 0.03313 0.06265 0.00518 0.14964 23 A6 0.01450 0.00278 0.03930 0.15114 24 A7 -0.00492 0.10666 0.04823 0.18579 25 A8 -0.00177 -0.06117 -0.00475 0.20077 26 A9 0.00672 -0.04653 0.03050 0.21833 27 A10 -0.00040 0.05270 0.01284 0.23185 28 A11 0.00503 -0.04401 0.11258 0.25978 29 A12 -0.00463 -0.00868 -0.00663 0.27341 30 A13 0.01785 -0.12097 0.00203 0.32478 31 A14 -0.02747 -0.01486 -0.07770 0.33409 32 A15 0.01500 -0.02996 -0.00066 0.33867 33 A16 -0.01115 0.15440 0.09883 0.35191 34 A17 0.09000 0.06258 -0.01781 0.36116 35 A18 -0.01090 0.02050 -0.05233 0.36319 36 A19 0.02237 0.14364 -0.05209 0.36776 37 A20 0.10417 -0.05427 -0.02163 0.36985 38 A21 -0.00579 -0.04399 -0.03912 0.38172 39 A22 -0.02027 -0.03395 0.01396 0.52686 40 A23 -0.02353 -0.01428 -0.11580 0.58294 41 A24 0.02428 0.03967 0.03833 0.61859 42 A25 0.04067 0.00426 0.27193 0.78833 43 A26 -0.03358 0.03294 0.000001000.00000 44 A27 0.07937 0.05657 0.000001000.00000 45 A28 -0.01146 0.06956 0.000001000.00000 46 A29 0.00955 -0.12297 0.000001000.00000 47 A30 0.00598 0.06018 0.000001000.00000 48 A31 -0.04208 -0.11639 0.000001000.00000 49 A32 -0.12209 -0.03053 0.000001000.00000 50 D1 0.08460 0.16985 0.000001000.00000 51 D2 0.08645 0.11828 0.000001000.00000 52 D3 0.16398 0.23018 0.000001000.00000 53 D4 0.16583 0.17861 0.000001000.00000 54 D5 0.04745 0.10512 0.000001000.00000 55 D6 0.04930 0.05355 0.000001000.00000 56 D7 -0.01984 -0.11509 0.000001000.00000 57 D8 -0.02845 -0.00916 0.000001000.00000 58 D9 0.01447 0.05356 0.000001000.00000 59 D10 -0.02008 -0.14413 0.000001000.00000 60 D11 -0.02869 -0.03820 0.000001000.00000 61 D12 0.01422 0.02452 0.000001000.00000 62 D13 -0.01012 -0.08554 0.000001000.00000 63 D14 -0.01873 0.02039 0.000001000.00000 64 D15 0.02418 0.08311 0.000001000.00000 65 D16 -0.11630 -0.12958 0.000001000.00000 66 D17 -0.01189 -0.01376 0.000001000.00000 67 D18 -0.00597 -0.06621 0.000001000.00000 68 D19 -0.00730 -0.06275 0.000001000.00000 69 D20 -0.00769 -0.01511 0.000001000.00000 70 D21 -0.00902 -0.01166 0.000001000.00000 71 D22 -0.09494 -0.15309 0.000001000.00000 72 D23 -0.11575 -0.06471 0.000001000.00000 73 D24 -0.21060 -0.15790 0.000001000.00000 74 D25 -0.09359 -0.15657 0.000001000.00000 75 D26 -0.11441 -0.06819 0.000001000.00000 76 D27 -0.20925 -0.16138 0.000001000.00000 77 D28 0.11649 0.22702 0.000001000.00000 78 D29 0.13200 0.05200 0.000001000.00000 79 D30 0.13786 0.15497 0.000001000.00000 80 D31 0.14679 0.23617 0.000001000.00000 81 D32 0.16229 0.06115 0.000001000.00000 82 D33 0.16815 0.16412 0.000001000.00000 83 D34 0.12121 0.24837 0.000001000.00000 84 D35 0.13672 0.07335 0.000001000.00000 85 D36 0.14258 0.17632 0.000001000.00000 86 D37 -0.09555 -0.14570 0.000001000.00000 87 D38 -0.07709 -0.23774 0.000001000.00000 88 D39 0.04314 -0.03571 0.000001000.00000 89 D40 -0.21689 -0.08943 0.000001000.00000 90 D41 -0.19843 -0.18147 0.000001000.00000 91 D42 -0.07821 0.02056 0.000001000.00000 92 D43 -0.10842 -0.04502 0.000001000.00000 93 D44 -0.08997 -0.13706 0.000001000.00000 94 D45 0.03026 0.06497 0.000001000.00000 95 D46 -0.11497 -0.06398 0.000001000.00000 96 D47 -0.22691 -0.11380 0.000001000.00000 97 D48 -0.20617 -0.15044 0.000001000.00000 RFO step: Lambda0=6.904612504D-03 Lambda=-2.08553992D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.04488994 RMS(Int)= 0.00313736 Iteration 2 RMS(Cart)= 0.00246034 RMS(Int)= 0.00162649 Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.00162644 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00162644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49819 0.07237 0.00000 0.04510 0.04580 2.54398 R2 3.18133 0.22503 0.00000 0.09244 0.09300 3.27432 R3 1.94638 0.03828 0.00000 0.04108 0.04081 1.98719 R4 2.04642 0.00178 0.00000 -0.00240 -0.00240 2.04402 R5 2.70385 -0.06719 0.00000 -0.05754 -0.05728 2.64657 R6 2.04030 -0.00576 0.00000 -0.00340 -0.00340 2.03689 R7 2.53781 0.05902 0.00000 0.03592 0.03538 2.57320 R8 2.04174 -0.00535 0.00000 -0.00355 -0.00355 2.03818 R9 3.52293 0.11546 0.00000 -0.03531 -0.03520 3.48773 R10 2.04544 -0.00562 0.00000 -0.00676 -0.00676 2.03868 R11 1.99009 0.01413 0.00000 0.01087 0.01087 2.00095 R12 2.60661 0.01130 0.00000 0.00552 0.00421 2.61082 R13 1.85128 0.00163 0.00000 0.02207 0.02204 1.87332 R14 2.03165 -0.00400 0.00000 -0.00647 -0.00647 2.02518 R15 2.05581 -0.00409 0.00000 -0.00615 -0.00615 2.04966 R16 1.83991 0.08980 0.00000 0.05699 0.05699 1.89690 R17 5.00320 0.09953 0.00000 0.17161 0.17175 5.17495 A1 1.92811 -0.00779 0.00000 -0.01666 -0.01627 1.91185 A2 2.36768 0.00132 0.00000 0.01973 0.02007 2.38776 A3 2.02840 -0.00434 0.00000 -0.01443 -0.01481 2.01359 A4 0.73905 0.02646 0.00000 0.01158 0.01264 0.75169 A5 1.80108 0.00754 0.00000 -0.00371 -0.00437 1.79671 A6 1.84269 0.01061 0.00000 -0.01389 -0.01398 1.82871 A7 2.17531 0.00503 0.00000 0.00507 0.00499 2.18030 A8 2.06698 -0.00387 0.00000 -0.01408 -0.01410 2.05288 A9 2.04065 -0.00114 0.00000 0.00850 0.00836 2.04900 A10 2.16518 -0.00882 0.00000 -0.02065 -0.02208 2.14311 A11 2.03212 0.00503 0.00000 0.01407 0.01478 2.04690 A12 2.08587 0.00378 0.00000 0.00659 0.00730 2.09317 A13 1.79027 0.03495 0.00000 0.04719 0.04943 1.83970 A14 2.08991 -0.00409 0.00000 0.00928 0.00837 2.09829 A15 2.12563 0.00611 0.00000 -0.06298 -0.07152 2.05411 A16 2.04831 -0.03962 0.00000 -0.04224 -0.04333 2.00498 A17 1.08675 0.04164 0.00000 0.09781 0.10369 1.19044 A18 2.03113 -0.01248 0.00000 0.01792 0.01806 2.04918 A19 2.16514 -0.02792 0.00000 -0.03601 -0.03718 2.12796 A20 0.91223 0.05325 0.00000 0.07232 0.07260 0.98483 A21 1.72821 0.01197 0.00000 0.04310 0.04355 1.77176 A22 2.02993 -0.03751 0.00000 -0.01276 -0.01157 2.01836 A23 2.13443 0.00889 0.00000 -0.01456 -0.01435 2.12007 A24 2.10175 0.02180 0.00000 0.01240 0.00787 2.10961 A25 1.83182 -0.02646 0.00000 0.00758 0.00736 1.83917 A26 1.87869 0.00747 0.00000 0.01868 0.01952 1.89821 A27 0.96032 0.07029 0.00000 0.03475 0.03720 0.99752 A28 2.08610 -0.01193 0.00000 0.00621 0.00525 2.09135 A29 2.27974 0.01286 0.00000 -0.05213 -0.05425 2.22549 A30 1.91653 0.00074 0.00000 0.04929 0.04882 1.96535 A31 1.59767 0.01095 0.00000 0.00442 0.00481 1.60248 A32 0.58939 0.01883 0.00000 -0.03381 -0.03381 0.55559 D1 -0.80239 -0.01383 0.00000 0.02574 0.02578 -0.77661 D2 2.31413 -0.01281 0.00000 0.00060 0.00121 2.31534 D3 -0.07475 0.01760 0.00000 0.01342 0.01402 -0.06073 D4 3.04177 0.01862 0.00000 -0.01172 -0.01054 3.03123 D5 -2.84605 -0.01494 0.00000 0.05265 0.05264 -2.79341 D6 0.27047 -0.01393 0.00000 0.02751 0.02808 0.29855 D7 0.93590 0.02524 0.00000 0.01746 0.01765 0.95355 D8 -3.10750 -0.00103 0.00000 0.04067 0.04078 -3.06672 D9 -1.32357 0.00727 0.00000 0.09539 0.09476 -1.22881 D10 -1.44401 0.02992 0.00000 -0.02710 -0.02616 -1.47017 D11 0.79577 0.00365 0.00000 -0.00389 -0.00302 0.79275 D12 2.57970 0.01196 0.00000 0.05083 0.05096 2.63066 D13 3.11552 0.02046 0.00000 -0.01123 -0.01111 3.10441 D14 -0.92789 -0.00581 0.00000 0.01198 0.01203 -0.91586 D15 0.85604 0.00249 0.00000 0.06670 0.06601 0.92205 D16 -0.39731 -0.04410 0.00000 -0.00783 -0.00674 -0.40405 D17 2.40052 -0.01591 0.00000 -0.04516 -0.04366 2.35685 D18 -0.07309 -0.00307 0.00000 -0.02169 -0.02031 -0.09340 D19 3.06411 -0.00252 0.00000 -0.02094 -0.01938 3.04473 D20 3.09324 -0.00403 0.00000 0.00340 0.00450 3.09773 D21 -0.05275 -0.00348 0.00000 0.00416 0.00543 -0.04732 D22 0.58026 0.03365 0.00000 0.02747 0.02728 0.60754 D23 2.88496 0.00832 0.00000 0.02123 0.02159 2.90655 D24 -0.55411 -0.03537 0.00000 -0.11775 -0.11463 -0.66874 D25 -2.55681 0.03309 0.00000 0.02667 0.02631 -2.53050 D26 -0.25211 0.00776 0.00000 0.02044 0.02062 -0.23149 D27 2.59201 -0.03594 0.00000 -0.11855 -0.11560 2.47640 D28 -0.26595 0.00269 0.00000 0.01383 0.01289 -0.25306 D29 1.45880 -0.00027 0.00000 0.06138 0.05874 1.51754 D30 -2.70036 0.00278 0.00000 0.02143 0.02138 -2.67898 D31 -2.59514 0.00763 0.00000 -0.00890 -0.00877 -2.60391 D32 -0.87039 0.00467 0.00000 0.03864 0.03707 -0.83332 D33 1.25364 0.00773 0.00000 -0.00130 -0.00028 1.25336 D34 1.81983 -0.00883 0.00000 -0.08396 -0.08079 1.73904 D35 -2.73861 -0.01179 0.00000 -0.03641 -0.03494 -2.77355 D36 -0.61458 -0.00873 0.00000 -0.07636 -0.07229 -0.68687 D37 -0.42328 -0.00943 0.00000 -0.03015 -0.02910 -0.45238 D38 -2.53131 0.01011 0.00000 -0.06503 -0.06482 -2.59613 D39 0.56203 0.05906 0.00000 0.03582 0.03504 0.59707 D40 -1.48215 -0.05059 0.00000 -0.10540 -0.10354 -1.58569 D41 2.69300 -0.03105 0.00000 -0.14028 -0.13927 2.55374 D42 -0.49684 0.01791 0.00000 -0.03942 -0.03940 -0.53624 D43 1.85642 -0.01389 0.00000 -0.02180 -0.02105 1.83538 D44 -0.25161 0.00565 0.00000 -0.05668 -0.05677 -0.30838 D45 2.84173 0.05460 0.00000 0.04417 0.04309 2.88483 D46 0.72051 0.04862 0.00000 -0.01041 -0.01339 0.70712 D47 -2.61413 0.01127 0.00000 -0.09551 -0.09801 -2.71214 D48 3.04180 0.00759 0.00000 -0.09090 -0.09043 2.95136 Item Value Threshold Converged? Maximum Force 0.225026 0.000450 NO RMS Force 0.037942 0.000300 NO Maximum Displacement 0.200302 0.001800 NO RMS Displacement 0.045810 0.001200 NO Predicted change in Energy=-8.054813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476422 -0.544823 -0.173571 2 6 0 0.732362 0.576798 -0.198933 3 6 0 -0.656714 0.621496 -0.026061 4 6 0 -1.422582 -0.498987 0.084078 5 6 0 -0.378246 -1.719344 0.993164 6 6 0 0.981649 -1.538561 1.156811 7 1 0 1.313865 -1.568892 0.001561 8 1 0 2.531432 -0.396972 0.013676 9 1 0 1.247899 1.515906 -0.317752 10 1 0 -1.117762 1.595352 0.022246 11 1 0 -2.442221 -0.428053 0.429271 12 1 0 -1.169987 -1.329258 -0.522574 13 1 0 -0.956932 -1.051179 1.441921 14 1 0 -0.780953 -2.648581 0.642682 15 1 0 1.637745 -2.400536 1.211249 16 1 0 1.472784 -0.671552 1.277993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346218 0.000000 3 C 2.435638 1.400505 0.000000 4 C 2.910792 2.425117 1.361678 0.000000 5 C 2.486074 2.815460 2.568248 1.845629 0.000000 6 C 1.732696 2.524863 2.957917 2.830512 1.381585 7 H 1.051576 2.232113 2.946480 2.939328 1.967016 8 H 1.081650 2.056717 3.347108 3.955957 3.342797 9 H 2.078369 1.077878 2.124289 3.369381 3.850934 10 H 3.368752 2.123518 1.078561 2.117308 3.532248 11 H 3.966462 3.388561 2.120593 1.078821 2.499081 12 H 2.782198 2.712328 2.077358 1.058858 1.753990 13 H 2.964360 2.862940 2.245650 1.538013 0.991316 14 H 3.191835 3.660807 3.340069 2.311814 1.071677 15 H 2.321082 3.416555 3.991009 3.775182 2.139112 16 H 1.457090 2.070727 2.811990 3.136615 2.145998 6 7 8 9 10 6 C 0.000000 7 H 1.202452 0.000000 8 H 2.238708 1.689974 0.000000 9 H 3.402205 3.101982 2.327317 0.000000 10 H 3.939058 3.990699 4.157649 2.391289 0.000000 11 H 3.672252 3.948751 4.991084 4.237217 2.452351 12 H 2.737459 2.549836 3.854507 3.739396 2.975382 13 H 2.019140 2.738464 3.825776 3.814140 3.007568 14 H 2.145516 2.442340 4.054292 4.730923 4.302249 15 H 1.084631 1.503288 2.499425 4.222362 4.997366 16 H 1.003795 1.568360 1.671714 2.716974 3.664243 11 12 13 14 15 11 H 0.000000 12 H 1.826680 0.000000 13 H 1.902585 1.995485 0.000000 14 H 2.781385 1.802715 1.794839 0.000000 15 H 4.598728 3.469457 2.933653 2.496977 0.000000 16 H 4.013338 3.264790 2.464652 3.064571 1.738118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006421 0.933640 0.417206 2 6 0 0.185722 1.381639 -0.019140 3 6 0 1.334538 0.593643 -0.163006 4 6 0 1.389460 -0.708794 0.230451 5 6 0 -0.293463 -1.391623 -0.097972 6 6 0 -1.376786 -0.573235 -0.353763 7 1 0 -1.422332 0.009280 0.697186 8 1 0 -1.855987 1.552143 0.160969 9 1 0 0.251215 2.414006 -0.322040 10 1 0 2.199588 1.057782 -0.609725 11 1 0 2.205040 -1.338624 -0.088921 12 1 0 0.890979 -0.973629 1.126308 13 1 0 0.430596 -1.368929 -0.774678 14 1 0 -0.347776 -2.182715 0.622940 15 1 0 -2.371047 -0.884349 -0.051975 16 1 0 -1.378585 0.303417 -0.842724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1080095 4.4433549 2.5844476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 243.0771379047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998887 0.005782 0.001749 0.046770 Ang= 5.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724876. 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) = -231.287397648 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.9946 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.102109816 0.038372436 -0.086355993 2 6 -0.076774334 0.041943595 -0.019792289 3 6 0.054310357 0.062378129 -0.022750179 4 6 0.002963796 -0.022757650 -0.047957939 5 6 -0.017141002 -0.051200587 0.042401632 6 6 -0.016849230 -0.064787033 0.064785549 7 1 0.005088762 -0.037486313 -0.119826619 8 1 0.003714357 0.004179229 -0.013832715 9 1 -0.000222991 -0.004319410 0.000987302 10 1 0.001392385 -0.003932128 0.005057862 11 1 0.006150691 -0.007435501 0.005477784 12 1 -0.026374520 0.010742157 -0.049749525 13 1 -0.044914387 0.001456800 0.099495472 14 1 0.004233003 -0.005924125 0.015137456 15 1 -0.007876085 -0.000819660 0.007942200 16 1 0.010189381 0.039590058 0.118980003 ------------------------------------------------------------------- Cartesian Forces: Max 0.119826619 RMS 0.045326623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177626528 RMS 0.030322284 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08294 -0.04409 -0.01914 -0.01093 -0.00149 Eigenvalues --- 0.00568 0.00721 0.00986 0.01441 0.01825 Eigenvalues --- 0.02204 0.02671 0.03280 0.05698 0.06336 Eigenvalues --- 0.07178 0.07908 0.08417 0.11213 0.13350 Eigenvalues --- 0.14409 0.14759 0.15001 0.18160 0.19822 Eigenvalues --- 0.21059 0.23096 0.26880 0.28175 0.32240 Eigenvalues --- 0.32728 0.33858 0.34289 0.36098 0.36175 Eigenvalues --- 0.36682 0.37083 0.38591 0.52327 0.56991 Eigenvalues --- 0.61693 0.746621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D3 D31 D38 D28 1 0.26173 0.24473 0.23822 -0.22247 0.22177 D4 D36 D1 A16 D33 1 0.19607 0.18962 0.16837 0.16615 0.16612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01987 0.03515 -0.02881 -0.08294 2 R2 -0.35212 -0.14547 -0.03706 -0.04409 3 R3 0.00928 -0.01578 0.01269 -0.01914 4 R4 0.00307 0.00046 0.01783 -0.01093 5 R5 -0.03872 0.11843 0.02372 -0.00149 6 R6 0.00150 0.00107 -0.01955 0.00568 7 R7 0.01967 -0.00907 -0.00153 0.00721 8 R8 0.00141 0.00123 -0.00646 0.00986 9 R9 -0.38765 0.10365 0.00998 0.01441 10 R10 0.00400 0.01374 -0.02055 0.01825 11 R11 0.00585 -0.13634 0.01267 0.02204 12 R12 0.05590 -0.05446 0.01124 0.02671 13 R13 -0.01196 -0.07945 0.00439 0.03280 14 R14 0.00350 -0.00072 -0.00714 0.05698 15 R15 0.00147 0.00298 0.01928 0.06336 16 R16 0.01205 0.04104 0.00936 0.07178 17 R17 0.11434 0.05393 0.03293 0.07908 18 A1 -0.00383 -0.02577 -0.01966 0.08417 19 A2 0.02341 0.01585 -0.01579 0.11213 20 A3 -0.00594 0.01250 0.01350 0.13350 21 A4 0.06870 0.07346 -0.02440 0.14409 22 A5 0.03308 0.06836 0.04907 0.14759 23 A6 0.01596 0.01218 -0.02063 0.15001 24 A7 -0.00345 0.11088 0.05233 0.18160 25 A8 -0.00198 -0.06194 0.00719 0.19822 26 A9 0.00558 -0.05084 0.03815 0.21059 27 A10 0.00025 0.05904 0.00646 0.23096 28 A11 0.00456 -0.04823 0.05578 0.26880 29 A12 -0.00481 -0.01080 0.06343 0.28175 30 A13 0.01761 -0.13775 -0.09245 0.32240 31 A14 -0.02918 -0.02135 0.07532 0.32728 32 A15 0.00808 -0.00733 -0.00065 0.33858 33 A16 -0.00953 0.16615 0.05663 0.34289 34 A17 0.08842 0.03709 -0.01861 0.36098 35 A18 -0.01273 0.00460 -0.01868 0.36175 36 A19 0.02254 0.15270 -0.01778 0.36682 37 A20 0.09729 -0.07954 -0.01779 0.37083 38 A21 -0.00599 -0.05489 -0.04755 0.38591 39 A22 -0.01504 -0.03920 0.02407 0.52327 40 A23 -0.02613 -0.01263 -0.10350 0.56991 41 A24 0.01485 0.04637 0.02672 0.61693 42 A25 0.03867 0.00582 0.18548 0.74662 43 A26 -0.03346 0.03060 0.000001000.00000 44 A27 0.08574 0.06153 0.000001000.00000 45 A28 -0.01308 0.06572 0.000001000.00000 46 A29 0.00570 -0.12274 0.000001000.00000 47 A30 0.00294 0.04966 0.000001000.00000 48 A31 -0.04380 -0.12151 0.000001000.00000 49 A32 -0.11613 -0.01030 0.000001000.00000 50 D1 0.08021 0.16837 0.000001000.00000 51 D2 0.08392 0.11971 0.000001000.00000 52 D3 0.17038 0.24473 0.000001000.00000 53 D4 0.17409 0.19607 0.000001000.00000 54 D5 0.04459 0.09181 0.000001000.00000 55 D6 0.04831 0.04315 0.000001000.00000 56 D7 -0.01943 -0.12731 0.000001000.00000 57 D8 -0.03106 -0.02276 0.000001000.00000 58 D9 0.00681 0.03014 0.000001000.00000 59 D10 -0.01485 -0.13401 0.000001000.00000 60 D11 -0.02649 -0.02946 0.000001000.00000 61 D12 0.01138 0.02344 0.000001000.00000 62 D13 -0.00934 -0.08638 0.000001000.00000 63 D14 -0.02097 0.01818 0.000001000.00000 64 D15 0.01690 0.07108 0.000001000.00000 65 D16 -0.12093 -0.14594 0.000001000.00000 66 D17 -0.00757 -0.00363 0.000001000.00000 67 D18 -0.00447 -0.06947 0.000001000.00000 68 D19 -0.00523 -0.06732 0.000001000.00000 69 D20 -0.00799 -0.02061 0.000001000.00000 70 D21 -0.00874 -0.01846 0.000001000.00000 71 D22 -0.09633 -0.16191 0.000001000.00000 72 D23 -0.11810 -0.07982 0.000001000.00000 73 D24 -0.20606 -0.13909 0.000001000.00000 74 D25 -0.09558 -0.16406 0.000001000.00000 75 D26 -0.11734 -0.08197 0.000001000.00000 76 D27 -0.20531 -0.14124 0.000001000.00000 77 D28 0.11466 0.22177 0.000001000.00000 78 D29 0.13144 0.04677 0.000001000.00000 79 D30 0.13944 0.14967 0.000001000.00000 80 D31 0.14700 0.23822 0.000001000.00000 81 D32 0.16378 0.06322 0.000001000.00000 82 D33 0.17178 0.16612 0.000001000.00000 83 D34 0.12874 0.26173 0.000001000.00000 84 D35 0.14552 0.08672 0.000001000.00000 85 D36 0.15352 0.18962 0.000001000.00000 86 D37 -0.09504 -0.13042 0.000001000.00000 87 D38 -0.07410 -0.22247 0.000001000.00000 88 D39 0.04099 -0.03306 0.000001000.00000 89 D40 -0.21040 -0.05308 0.000001000.00000 90 D41 -0.18946 -0.14513 0.000001000.00000 91 D42 -0.07437 0.04428 0.000001000.00000 92 D43 -0.11079 -0.03924 0.000001000.00000 93 D44 -0.08985 -0.13128 0.000001000.00000 94 D45 0.02524 0.05812 0.000001000.00000 95 D46 -0.13060 -0.06956 0.000001000.00000 96 D47 -0.23662 -0.09341 0.000001000.00000 97 D48 -0.20729 -0.12685 0.000001000.00000 RFO step: Lambda0=9.024735723D-03 Lambda=-1.68352419D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04209022 RMS(Int)= 0.00249856 Iteration 2 RMS(Cart)= 0.00185076 RMS(Int)= 0.00126895 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00126894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54398 0.04976 0.00000 0.01807 0.01800 2.56198 R2 3.27432 0.17763 0.00000 0.10810 0.10916 3.38348 R3 1.98719 0.02589 0.00000 0.02505 0.02444 2.01163 R4 2.04402 0.00180 0.00000 -0.00396 -0.00396 2.04007 R5 2.64657 -0.05109 0.00000 -0.02718 -0.02717 2.61940 R6 2.03689 -0.00398 0.00000 -0.00259 -0.00259 2.03431 R7 2.57320 0.04835 0.00000 0.03404 0.03408 2.60728 R8 2.03818 -0.00392 0.00000 -0.00321 -0.00321 2.03498 R9 3.48773 0.08068 0.00000 -0.03414 -0.03388 3.45385 R10 2.03868 -0.00455 0.00000 -0.00176 -0.00176 2.03691 R11 2.00095 0.01379 0.00000 -0.00723 -0.00723 1.99372 R12 2.61082 0.01561 0.00000 0.01012 0.00827 2.61909 R13 1.87332 0.00004 0.00000 0.01797 0.01770 1.89101 R14 2.02518 -0.00140 0.00000 -0.00258 -0.00258 2.02260 R15 2.04966 -0.00371 0.00000 -0.00872 -0.00872 2.04094 R16 1.89690 0.05354 0.00000 -0.03097 -0.03097 1.86593 R17 5.17495 0.08670 0.00000 0.18493 0.18534 5.36028 A1 1.91185 -0.00697 0.00000 -0.02095 -0.02092 1.89093 A2 2.38776 -0.00089 0.00000 0.00189 0.00182 2.38958 A3 2.01359 -0.00287 0.00000 -0.01048 -0.01068 2.00291 A4 0.75169 0.02124 0.00000 0.02143 0.02223 0.77392 A5 1.79671 0.00541 0.00000 -0.01164 -0.01276 1.78395 A6 1.82871 0.01036 0.00000 0.00118 0.00138 1.83009 A7 2.18030 0.00380 0.00000 0.00790 0.00760 2.18790 A8 2.05288 -0.00393 0.00000 -0.01288 -0.01273 2.04015 A9 2.04900 0.00017 0.00000 0.00442 0.00451 2.05351 A10 2.14311 -0.00773 0.00000 -0.01075 -0.01097 2.13213 A11 2.04690 0.00492 0.00000 0.00750 0.00760 2.05450 A12 2.09317 0.00281 0.00000 0.00327 0.00337 2.09654 A13 1.83970 0.02699 0.00000 0.03512 0.03586 1.87556 A14 2.09829 -0.00245 0.00000 -0.01202 -0.01290 2.08539 A15 2.05411 -0.00046 0.00000 -0.01900 -0.02299 2.03112 A16 2.00498 -0.03278 0.00000 -0.01815 -0.01834 1.98664 A17 1.19044 0.04110 0.00000 0.08640 0.08735 1.27779 A18 2.04918 -0.01073 0.00000 -0.01194 -0.01293 2.03625 A19 2.12796 -0.02170 0.00000 -0.02648 -0.02716 2.10080 A20 0.98483 0.05027 0.00000 0.10700 0.10629 1.09111 A21 1.77176 0.00436 0.00000 0.01231 0.01251 1.78427 A22 2.01836 -0.03150 0.00000 -0.02596 -0.02459 1.99378 A23 2.12007 0.00962 0.00000 -0.00631 -0.00695 2.11312 A24 2.10961 0.01314 0.00000 0.00928 0.00521 2.11482 A25 1.83917 -0.02242 0.00000 0.01135 0.01148 1.85066 A26 1.89821 0.00554 0.00000 0.00584 0.00647 1.90468 A27 0.99752 0.06295 0.00000 0.06341 0.06794 1.06546 A28 2.09135 -0.00970 0.00000 0.01342 0.01215 2.10350 A29 2.22549 0.00889 0.00000 -0.06914 -0.07340 2.15209 A30 1.96535 -0.00087 0.00000 0.05088 0.05015 2.01551 A31 1.60248 0.01245 0.00000 0.01509 0.01540 1.61788 A32 0.55559 0.01082 0.00000 -0.02854 -0.02867 0.52691 D1 -0.77661 -0.01217 0.00000 0.02374 0.02323 -0.75338 D2 2.31534 -0.01105 0.00000 0.01014 0.00992 2.32526 D3 -0.06073 0.01423 0.00000 0.03156 0.03230 -0.02843 D4 3.03123 0.01535 0.00000 0.01796 0.01899 3.05021 D5 -2.79341 -0.01241 0.00000 0.05958 0.05954 -2.73387 D6 0.29855 -0.01129 0.00000 0.04598 0.04622 0.34477 D7 0.95355 0.02209 0.00000 0.00331 0.00374 0.95729 D8 -3.06672 -0.00134 0.00000 0.03120 0.03111 -3.03561 D9 -1.22881 0.00546 0.00000 0.10017 0.09869 -1.13012 D10 -1.47017 0.02959 0.00000 -0.01062 -0.00908 -1.47924 D11 0.79275 0.00616 0.00000 0.01727 0.01829 0.81104 D12 2.63066 0.01296 0.00000 0.08624 0.08587 2.71653 D13 3.10441 0.01829 0.00000 -0.02634 -0.02574 3.07868 D14 -0.91586 -0.00514 0.00000 0.00155 0.00163 -0.91423 D15 0.92205 0.00167 0.00000 0.07052 0.06921 0.99126 D16 -0.40405 -0.03460 0.00000 -0.04366 -0.04273 -0.44679 D17 2.35685 -0.01163 0.00000 -0.07165 -0.07018 2.28668 D18 -0.09340 -0.00240 0.00000 -0.00776 -0.00707 -0.10046 D19 3.04473 -0.00148 0.00000 -0.00015 0.00055 3.04528 D20 3.09773 -0.00341 0.00000 0.00626 0.00678 3.10452 D21 -0.04732 -0.00248 0.00000 0.01387 0.01440 -0.03292 D22 0.60754 0.02987 0.00000 0.02134 0.02169 0.62923 D23 2.90655 0.00757 0.00000 0.02021 0.02007 2.92663 D24 -0.66874 -0.02933 0.00000 -0.09075 -0.08981 -0.75855 D25 -2.53050 0.02892 0.00000 0.01352 0.01389 -2.51661 D26 -0.23149 0.00662 0.00000 0.01239 0.01227 -0.21922 D27 2.47640 -0.03029 0.00000 -0.09857 -0.09761 2.37879 D28 -0.25306 -0.00006 0.00000 0.00491 0.00392 -0.24914 D29 1.51754 -0.00388 0.00000 0.03938 0.03771 1.55525 D30 -2.67898 0.00202 0.00000 0.02741 0.02730 -2.65168 D31 -2.60391 0.00612 0.00000 0.00450 0.00447 -2.59945 D32 -0.83332 0.00230 0.00000 0.03897 0.03826 -0.79506 D33 1.25336 0.00820 0.00000 0.02700 0.02784 1.28120 D34 1.73904 -0.00400 0.00000 -0.01611 -0.01510 1.72394 D35 -2.77355 -0.00782 0.00000 0.01835 0.01869 -2.75485 D36 -0.68687 -0.00192 0.00000 0.00638 0.00828 -0.67859 D37 -0.45238 -0.00609 0.00000 -0.01114 -0.01034 -0.46272 D38 -2.59613 0.01249 0.00000 -0.03812 -0.03814 -2.63427 D39 0.59707 0.05625 0.00000 0.08599 0.08431 0.68138 D40 -1.58569 -0.04675 0.00000 -0.12143 -0.11911 -1.70481 D41 2.55374 -0.02818 0.00000 -0.14841 -0.14691 2.40683 D42 -0.53624 0.01559 0.00000 -0.02430 -0.02446 -0.56070 D43 1.83538 -0.01457 0.00000 -0.03351 -0.03313 1.80225 D44 -0.30838 0.00400 0.00000 -0.06050 -0.06092 -0.36930 D45 2.88483 0.04776 0.00000 0.06362 0.06153 2.94636 D46 0.70712 0.03612 0.00000 -0.02008 -0.02446 0.68266 D47 -2.71214 0.00360 0.00000 -0.11008 -0.11265 -2.82479 D48 2.95136 0.00294 0.00000 -0.09739 -0.09670 2.85467 Item Value Threshold Converged? Maximum Force 0.177627 0.000450 NO RMS Force 0.030322 0.000300 NO Maximum Displacement 0.191646 0.001800 NO RMS Displacement 0.042487 0.001200 NO Predicted change in Energy=-7.166863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493847 -0.534584 -0.216688 2 6 0 0.735807 0.589328 -0.232073 3 6 0 -0.634879 0.635172 -0.030914 4 6 0 -1.397141 -0.507785 0.096413 5 6 0 -0.393883 -1.738009 1.002231 6 6 0 0.969725 -1.548876 1.162532 7 1 0 1.338624 -1.574815 -0.052361 8 1 0 2.538318 -0.372488 0.002965 9 1 0 1.254159 1.524587 -0.356477 10 1 0 -1.101306 1.604395 0.020919 11 1 0 -2.413435 -0.431309 0.447327 12 1 0 -1.187698 -1.288734 -0.581333 13 1 0 -0.961236 -1.116173 1.543336 14 1 0 -0.783553 -2.664165 0.633504 15 1 0 1.634169 -2.395624 1.251790 16 1 0 1.377243 -0.668104 1.344591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355743 0.000000 3 C 2.436045 1.386127 0.000000 4 C 2.908017 2.420956 1.379713 0.000000 5 C 2.549023 2.866392 2.599511 1.827699 0.000000 6 C 1.790458 2.563505 2.961272 2.796879 1.385963 7 H 1.064508 2.253708 2.962974 2.940254 2.034791 8 H 1.079556 2.056545 3.329520 3.938892 3.385407 9 H 2.077782 1.076509 2.113176 3.371207 3.899572 10 H 3.371426 2.114084 1.076863 2.134133 3.554587 11 H 3.964648 3.379499 2.128229 1.077888 2.468597 12 H 2.809340 2.710899 2.076051 1.055030 1.827475 13 H 3.076258 2.990112 2.377390 1.629029 1.000682 14 H 3.231794 3.693630 3.368855 2.305414 1.070312 15 H 2.374782 3.452368 3.997454 3.753355 2.146563 16 H 1.571311 2.116234 2.763906 3.046449 2.097330 6 7 8 9 10 6 C 0.000000 7 H 1.269931 0.000000 8 H 2.277931 1.699387 0.000000 9 H 3.440126 3.115431 2.318869 0.000000 10 H 3.941519 4.008242 4.141890 2.386842 0.000000 11 H 3.634039 3.954142 4.971998 4.233541 2.459186 12 H 2.786254 2.596913 3.881250 3.732024 2.956412 13 H 2.015155 2.836539 3.895213 3.935845 3.120716 14 H 2.144230 2.482082 4.084628 4.762140 4.323984 15 H 1.080017 1.569039 2.543645 4.254290 4.999802 16 H 0.987408 1.665860 1.798734 2.777891 3.613802 11 12 13 14 15 11 H 0.000000 12 H 1.815420 0.000000 13 H 1.944006 2.143661 0.000000 14 H 2.770708 1.879088 1.804341 0.000000 15 H 4.570426 3.542383 2.908285 2.509935 0.000000 16 H 3.902613 3.266999 2.389298 3.026374 1.748985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914942 1.055791 0.425943 2 6 0 0.323174 1.377094 -0.023358 3 6 0 1.376510 0.489116 -0.176090 4 6 0 1.294181 -0.825589 0.234252 5 6 0 -0.414944 -1.392062 -0.079562 6 6 0 -1.417609 -0.475435 -0.354066 7 1 0 -1.424681 0.174518 0.736913 8 1 0 -1.696863 1.734824 0.121057 9 1 0 0.478264 2.395078 -0.337249 10 1 0 2.281196 0.858356 -0.628681 11 1 0 2.049939 -1.527420 -0.078965 12 1 0 0.851591 -0.995558 1.176756 13 1 0 0.251728 -1.504812 -0.817262 14 1 0 -0.545206 -2.145544 0.669347 15 1 0 -2.442720 -0.687949 -0.088696 16 1 0 -1.281473 0.325025 -0.915942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9343264 4.4616462 2.5606085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 241.3309267882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998990 0.006562 0.000172 0.044461 Ang= 5.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724778. 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) = -231.357644868 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.9958 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.087909496 0.016427582 -0.061339071 2 6 -0.065675332 0.034010192 -0.014103075 3 6 0.043498279 0.047598272 -0.018215810 4 6 0.014952986 -0.025623920 -0.038931325 5 6 -0.027882867 -0.023895836 0.024989399 6 6 -0.014016184 -0.059717530 0.034799110 7 1 0.000131413 -0.024389038 -0.098089919 8 1 0.004354210 0.002757890 -0.010997487 9 1 0.000280411 -0.002911564 0.001448864 10 1 0.000660561 -0.002961702 0.004959340 11 1 0.005108144 -0.006991448 0.004727474 12 1 -0.024986330 0.008515671 -0.046618998 13 1 -0.036852208 -0.008133784 0.091170994 14 1 0.002179438 -0.006140490 0.013476848 15 1 -0.004753039 -0.000288531 0.006343136 16 1 0.015091021 0.051744234 0.106380520 ------------------------------------------------------------------- Cartesian Forces: Max 0.106380520 RMS 0.037882078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130769327 RMS 0.024900172 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.07885 -0.04271 -0.01308 -0.00630 -0.00088 Eigenvalues --- 0.00660 0.00965 0.01034 0.01657 0.02097 Eigenvalues --- 0.02252 0.02625 0.03321 0.05645 0.06350 Eigenvalues --- 0.07109 0.07956 0.08385 0.11012 0.13322 Eigenvalues --- 0.14105 0.14944 0.15353 0.18361 0.19864 Eigenvalues --- 0.21408 0.23896 0.26416 0.27843 0.31210 Eigenvalues --- 0.32829 0.33855 0.34164 0.36096 0.36160 Eigenvalues --- 0.36667 0.37058 0.38320 0.52096 0.56269 Eigenvalues --- 0.61646 0.731911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D3 D31 D28 D38 1 0.25995 0.24461 0.24135 0.22115 -0.21419 D4 D36 A16 D22 D25 1 0.19984 0.18375 0.17329 -0.16730 -0.16692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02150 0.04496 -0.02412 -0.07885 2 R2 -0.34626 -0.14738 -0.05243 -0.04271 3 R3 0.00764 -0.02123 0.00393 -0.01308 4 R4 0.00345 0.00372 0.01574 -0.00630 5 R5 -0.03463 0.11926 0.02602 -0.00088 6 R6 0.00176 0.00103 0.01367 0.00660 7 R7 0.01874 -0.01030 0.00113 0.00965 8 R8 0.00172 0.00160 0.01731 0.01034 9 R9 -0.38004 0.14267 0.00141 0.01657 10 R10 0.00427 0.01318 -0.02374 0.02097 11 R11 0.00663 -0.12998 0.03706 0.02252 12 R12 0.05105 -0.05896 0.00064 0.02625 13 R13 -0.00951 -0.08272 -0.00279 0.03321 14 R14 0.00388 -0.00004 -0.00705 0.05645 15 R15 0.00217 0.00515 0.01883 0.06350 16 R16 0.01493 0.10740 0.00915 0.07109 17 R17 0.10676 0.02449 0.03238 0.07956 18 A1 -0.00748 -0.02828 -0.02217 0.08385 19 A2 0.02373 0.01362 -0.01426 0.11012 20 A3 -0.00261 0.02260 0.01640 0.13322 21 A4 0.07861 0.08072 -0.04293 0.14105 22 A5 0.03300 0.07879 -0.01249 0.14944 23 A6 0.01766 0.01429 0.02156 0.15353 24 A7 -0.00192 0.11440 0.04548 0.18361 25 A8 -0.00222 -0.06371 0.00836 0.19864 26 A9 0.00441 -0.05288 0.04999 0.21408 27 A10 0.00131 0.06678 0.03081 0.23896 28 A11 0.00408 -0.05232 0.07916 0.26416 29 A12 -0.00539 -0.01447 -0.04065 0.27843 30 A13 0.01579 -0.15906 -0.08898 0.31210 31 A14 -0.02881 -0.01730 0.00695 0.32829 32 A15 0.00208 0.00189 0.00054 0.33855 33 A16 -0.00888 0.17329 0.02521 0.34164 34 A17 0.08568 0.02773 -0.01190 0.36096 35 A18 -0.01409 -0.00296 -0.01024 0.36160 36 A19 0.02397 0.16325 -0.01049 0.36667 37 A20 0.08763 -0.10879 -0.01044 0.37058 38 A21 -0.00617 -0.05895 -0.02812 0.38320 39 A22 -0.00928 -0.04164 0.02386 0.52096 40 A23 -0.02897 -0.01061 0.08162 0.56269 41 A24 0.00612 0.05235 0.01645 0.61646 42 A25 0.03671 0.00228 0.13269 0.73191 43 A26 -0.03171 0.03079 0.000001000.00000 44 A27 0.09080 0.06776 0.000001000.00000 45 A28 -0.01563 0.05667 0.000001000.00000 46 A29 0.00079 -0.10874 0.000001000.00000 47 A30 -0.00030 0.02812 0.000001000.00000 48 A31 -0.04843 -0.13084 0.000001000.00000 49 A32 -0.10873 0.00587 0.000001000.00000 50 D1 0.07553 0.15803 0.000001000.00000 51 D2 0.08094 0.11326 0.000001000.00000 52 D3 0.17729 0.24461 0.000001000.00000 53 D4 0.18271 0.19984 0.000001000.00000 54 D5 0.04103 0.06622 0.000001000.00000 55 D6 0.04645 0.02145 0.000001000.00000 56 D7 -0.01792 -0.12711 0.000001000.00000 57 D8 -0.03321 -0.03288 0.000001000.00000 58 D9 -0.00293 -0.00284 0.000001000.00000 59 D10 -0.01020 -0.12661 0.000001000.00000 60 D11 -0.02549 -0.03239 0.000001000.00000 61 D12 0.00479 -0.00235 0.000001000.00000 62 D13 -0.00711 -0.07296 0.000001000.00000 63 D14 -0.02240 0.02127 0.000001000.00000 64 D15 0.00788 0.05130 0.000001000.00000 65 D16 -0.12436 -0.14357 0.000001000.00000 66 D17 -0.00049 0.02480 0.000001000.00000 67 D18 -0.00310 -0.07541 0.000001000.00000 68 D19 -0.00362 -0.07586 0.000001000.00000 69 D20 -0.00833 -0.03004 0.000001000.00000 70 D21 -0.00886 -0.03049 0.000001000.00000 71 D22 -0.09794 -0.16730 0.000001000.00000 72 D23 -0.12127 -0.09265 0.000001000.00000 73 D24 -0.20308 -0.12837 0.000001000.00000 74 D25 -0.09739 -0.16692 0.000001000.00000 75 D26 -0.12071 -0.09228 0.000001000.00000 76 D27 -0.20252 -0.12800 0.000001000.00000 77 D28 0.11399 0.22115 0.000001000.00000 78 D29 0.13507 0.05357 0.000001000.00000 79 D30 0.14138 0.14496 0.000001000.00000 80 D31 0.14748 0.24135 0.000001000.00000 81 D32 0.16857 0.07377 0.000001000.00000 82 D33 0.17488 0.16515 0.000001000.00000 83 D34 0.13143 0.25995 0.000001000.00000 84 D35 0.15252 0.09237 0.000001000.00000 85 D36 0.15883 0.18375 0.000001000.00000 86 D37 -0.09521 -0.12689 0.000001000.00000 87 D38 -0.07305 -0.21419 0.000001000.00000 88 D39 0.03516 -0.04630 0.000001000.00000 89 D40 -0.20189 -0.02291 0.000001000.00000 90 D41 -0.17974 -0.11022 0.000001000.00000 91 D42 -0.07153 0.05767 0.000001000.00000 92 D43 -0.11195 -0.03412 0.000001000.00000 93 D44 -0.08980 -0.12143 0.000001000.00000 94 D45 0.01842 0.04647 0.000001000.00000 95 D46 -0.14786 -0.06834 0.000001000.00000 96 D47 -0.24601 -0.07170 0.000001000.00000 97 D48 -0.20755 -0.10586 0.000001000.00000 RFO step: Lambda0=6.794826995D-03 Lambda=-1.50972772D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.03823089 RMS(Int)= 0.00332556 Iteration 2 RMS(Cart)= 0.00245278 RMS(Int)= 0.00188222 Iteration 3 RMS(Cart)= 0.00001527 RMS(Int)= 0.00188217 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56198 0.04135 0.00000 0.04057 0.04082 2.60281 R2 3.38348 0.13077 0.00000 0.05048 0.05513 3.43861 R3 2.01163 0.01723 0.00000 0.01348 0.01126 2.02289 R4 2.04007 0.00239 0.00000 0.00503 0.00503 2.04510 R5 2.61940 -0.04216 0.00000 -0.03326 -0.03332 2.58608 R6 2.03431 -0.00256 0.00000 -0.00241 -0.00241 2.03189 R7 2.60728 0.03691 0.00000 0.03394 0.03357 2.64085 R8 2.03498 -0.00271 0.00000 -0.00176 -0.00176 2.03322 R9 3.45385 0.05619 0.00000 -0.05914 -0.05910 3.39475 R10 2.03691 -0.00377 0.00000 -0.00146 -0.00146 2.03546 R11 1.99372 0.01868 0.00000 0.01278 0.01278 2.00650 R12 2.61909 0.01747 0.00000 0.02453 0.02269 2.64178 R13 1.89101 0.00180 0.00000 0.02143 0.02301 1.91402 R14 2.02260 -0.00012 0.00000 0.00155 0.00155 2.02415 R15 2.04094 -0.00217 0.00000 -0.00056 -0.00056 2.04037 R16 1.86593 0.07200 0.00000 0.12870 0.12870 1.99463 R17 5.36028 0.07377 0.00000 0.15172 0.15003 5.51031 A1 1.89093 -0.00663 0.00000 -0.03435 -0.03520 1.85574 A2 2.38958 -0.00403 0.00000 -0.00101 -0.00062 2.38896 A3 2.00291 -0.00041 0.00000 0.00150 0.00183 2.00474 A4 0.77392 0.01724 0.00000 0.04430 0.04733 0.82125 A5 1.78395 0.00266 0.00000 0.01823 0.01716 1.80111 A6 1.83009 0.00990 0.00000 0.00800 0.00750 1.83759 A7 2.18790 0.00217 0.00000 -0.00061 -0.00078 2.18712 A8 2.04015 -0.00288 0.00000 -0.00524 -0.00519 2.03496 A9 2.05351 0.00074 0.00000 0.00674 0.00676 2.06027 A10 2.13213 -0.00549 0.00000 -0.00016 -0.00116 2.13098 A11 2.05450 0.00415 0.00000 0.00502 0.00546 2.05996 A12 2.09654 0.00134 0.00000 -0.00491 -0.00443 2.09211 A13 1.87556 0.01978 0.00000 0.00254 0.00205 1.87761 A14 2.08539 -0.00121 0.00000 -0.00911 -0.00889 2.07650 A15 2.03112 -0.00436 0.00000 0.00051 -0.00104 2.03008 A16 1.98664 -0.02723 0.00000 0.00332 0.00294 1.98958 A17 1.27779 0.03879 0.00000 0.07599 0.07663 1.35442 A18 2.03625 -0.00931 0.00000 -0.03189 -0.03331 2.00294 A19 2.10080 -0.01677 0.00000 0.00501 0.00625 2.10704 A20 1.09111 0.04458 0.00000 0.11811 0.11461 1.20572 A21 1.78427 0.00109 0.00000 0.02667 0.02654 1.81081 A22 1.99378 -0.02470 0.00000 -0.03296 -0.03228 1.96149 A23 2.11312 0.00767 0.00000 -0.02433 -0.02650 2.08662 A24 2.11482 0.00710 0.00000 0.00491 -0.00323 2.11159 A25 1.85066 -0.01785 0.00000 -0.02005 -0.02268 1.82797 A26 1.90468 0.00397 0.00000 -0.00095 0.00033 1.90501 A27 1.06546 0.05389 0.00000 0.07215 0.07218 1.13764 A28 2.10350 -0.00840 0.00000 -0.01869 -0.01892 2.08458 A29 2.15209 0.00554 0.00000 0.02790 0.02827 2.18036 A30 2.01551 -0.00227 0.00000 -0.01478 -0.01541 2.00009 A31 1.61788 0.01184 0.00000 0.01282 0.01223 1.63011 A32 0.52691 0.00324 0.00000 -0.05839 -0.05775 0.46916 D1 -0.75338 -0.01123 0.00000 -0.02193 -0.02388 -0.77726 D2 2.32526 -0.01059 0.00000 -0.00444 -0.00584 2.31942 D3 -0.02843 0.01143 0.00000 0.00828 0.00975 -0.01868 D4 3.05021 0.01208 0.00000 0.02577 0.02779 3.07800 D5 -2.73387 -0.01000 0.00000 -0.02309 -0.02342 -2.75729 D6 0.34477 -0.00936 0.00000 -0.00560 -0.00538 0.33939 D7 0.95729 0.01839 0.00000 0.04460 0.04491 1.00220 D8 -3.03561 -0.00221 0.00000 0.00608 0.00605 -3.02956 D9 -1.13012 0.00274 0.00000 0.00205 0.00222 -1.12790 D10 -1.47924 0.02881 0.00000 0.03596 0.03744 -1.44181 D11 0.81104 0.00822 0.00000 -0.00256 -0.00142 0.80962 D12 2.71653 0.01317 0.00000 -0.00659 -0.00525 2.71128 D13 3.07868 0.01627 0.00000 0.04012 0.03963 3.11830 D14 -0.91423 -0.00432 0.00000 0.00160 0.00077 -0.91346 D15 0.99126 0.00063 0.00000 -0.00243 -0.00306 0.98820 D16 -0.44679 -0.02707 0.00000 -0.03049 -0.03050 -0.47729 D17 2.28668 -0.00840 0.00000 -0.00201 -0.00016 2.28651 D18 -0.10046 -0.00245 0.00000 0.00296 0.00388 -0.09659 D19 3.04528 -0.00204 0.00000 0.01633 0.01758 3.06286 D20 3.10452 -0.00298 0.00000 -0.01425 -0.01401 3.09051 D21 -0.03292 -0.00257 0.00000 -0.00089 -0.00030 -0.03323 D22 0.62923 0.02607 0.00000 0.01392 0.01525 0.64448 D23 2.92663 0.00531 0.00000 0.01304 0.01350 2.94013 D24 -0.75855 -0.02595 0.00000 -0.07389 -0.07306 -0.83161 D25 -2.51661 0.02566 0.00000 0.00027 0.00132 -2.51529 D26 -0.21922 0.00490 0.00000 -0.00062 -0.00042 -0.21964 D27 2.37879 -0.02636 0.00000 -0.08755 -0.08699 2.29180 D28 -0.24914 -0.00308 0.00000 0.02621 0.02503 -0.22411 D29 1.55525 -0.00536 0.00000 0.04038 0.04114 1.59639 D30 -2.65168 0.00034 0.00000 0.02852 0.02936 -2.62232 D31 -2.59945 0.00412 0.00000 0.03370 0.03301 -2.56644 D32 -0.79506 0.00183 0.00000 0.04787 0.04912 -0.74594 D33 1.28120 0.00753 0.00000 0.03601 0.03733 1.31853 D34 1.72394 -0.00328 0.00000 0.04248 0.04134 1.76528 D35 -2.75485 -0.00557 0.00000 0.05665 0.05745 -2.69741 D36 -0.67859 0.00013 0.00000 0.04479 0.04566 -0.63293 D37 -0.46272 -0.00419 0.00000 -0.05111 -0.05063 -0.51335 D38 -2.63427 0.01291 0.00000 -0.01746 -0.01780 -2.65208 D39 0.68138 0.04985 0.00000 0.02385 0.02307 0.70446 D40 -1.70481 -0.04117 0.00000 -0.17786 -0.17352 -1.87833 D41 2.40683 -0.02408 0.00000 -0.14421 -0.14070 2.26613 D42 -0.56070 0.01286 0.00000 -0.10289 -0.09982 -0.66052 D43 1.80225 -0.01395 0.00000 -0.02960 -0.03074 1.77151 D44 -0.36930 0.00314 0.00000 0.00405 0.00208 -0.36722 D45 2.94636 0.04009 0.00000 0.04537 0.04296 2.98931 D46 0.68266 0.02405 0.00000 -0.02704 -0.03617 0.64649 D47 -2.82479 -0.00308 0.00000 -0.18223 -0.18675 -3.01154 D48 2.85467 0.00106 0.00000 -0.12197 -0.12161 2.73305 Item Value Threshold Converged? Maximum Force 0.130769 0.000450 NO RMS Force 0.024900 0.000300 NO Maximum Displacement 0.165027 0.001800 NO RMS Displacement 0.039178 0.001200 NO Predicted change in Energy=-6.388842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499893 -0.545672 -0.241466 2 6 0 0.731995 0.597732 -0.235115 3 6 0 -0.619858 0.641572 -0.026920 4 6 0 -1.390487 -0.517915 0.094140 5 6 0 -0.410145 -1.730236 0.986527 6 6 0 0.959073 -1.532972 1.188154 7 1 0 1.340887 -1.594443 -0.097622 8 1 0 2.552961 -0.387636 -0.048404 9 1 0 1.253724 1.528693 -0.366395 10 1 0 -1.092081 1.606847 0.026740 11 1 0 -2.406746 -0.435105 0.441332 12 1 0 -1.231258 -1.267762 -0.640559 13 1 0 -0.976586 -1.183419 1.623720 14 1 0 -0.758311 -2.669080 0.606156 15 1 0 1.608675 -2.388951 1.293555 16 1 0 1.407022 -0.608836 1.431919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377346 0.000000 3 C 2.439042 1.368493 0.000000 4 C 2.909932 2.420333 1.397475 0.000000 5 C 2.561134 2.866414 2.587766 1.796426 0.000000 6 C 1.819632 2.572384 2.949249 2.783459 1.397972 7 H 1.070465 2.279318 2.974776 2.942124 2.063961 8 H 1.082220 2.078877 3.335643 3.948174 3.413746 9 H 2.092654 1.075232 2.100604 3.375286 3.901216 10 H 3.379882 2.100983 1.075931 2.146673 3.538693 11 H 3.967401 3.372836 2.138097 1.077117 2.441519 12 H 2.853047 2.738397 2.096645 1.061794 1.880297 13 H 3.165216 3.089825 2.486456 1.718670 1.012857 14 H 3.213536 3.687928 3.373481 2.299852 1.071135 15 H 2.401208 3.467806 3.986739 3.732874 2.145649 16 H 1.677151 2.165749 2.792843 3.102254 2.181287 6 7 8 9 10 6 C 0.000000 7 H 1.342677 0.000000 8 H 2.319774 1.711120 0.000000 9 H 3.446336 3.135892 2.336975 0.000000 10 H 3.926140 4.022817 4.155712 2.379803 0.000000 11 H 3.618258 3.959709 4.984054 4.231781 2.463696 12 H 2.865672 2.649043 3.930087 3.751062 2.954325 13 H 2.014617 2.915930 3.985847 4.036137 3.217028 14 H 2.139830 2.461053 4.074060 4.755570 4.327895 15 H 1.079719 1.624293 2.588010 4.269586 4.986512 16 H 1.055513 1.820795 1.885064 2.797582 3.623436 11 12 13 14 15 11 H 0.000000 12 H 1.801549 0.000000 13 H 2.000843 2.280117 0.000000 14 H 2.781214 1.934339 1.813910 0.000000 15 H 4.546142 3.614288 2.871566 2.480648 0.000000 16 H 3.944144 3.419045 2.459374 3.100832 1.796837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922678 1.058828 0.450494 2 6 0 0.326261 1.380666 -0.032883 3 6 0 1.363602 0.502288 -0.191466 4 6 0 1.285058 -0.824992 0.238763 5 6 0 -0.392314 -1.394078 -0.060756 6 6 0 -1.408443 -0.487428 -0.376660 7 1 0 -1.425712 0.177005 0.789964 8 1 0 -1.710009 1.746588 0.170678 9 1 0 0.474115 2.399121 -0.344354 10 1 0 2.267458 0.864663 -0.649023 11 1 0 2.045893 -1.520583 -0.073429 12 1 0 0.917725 -0.979850 1.222884 13 1 0 0.204931 -1.595708 -0.853550 14 1 0 -0.554696 -2.123258 0.706876 15 1 0 -2.429496 -0.722793 -0.116187 16 1 0 -1.299128 0.343111 -1.018815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474179 4.4554298 2.5629756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 239.7866986587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001783 -0.001225 -0.002152 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724750. 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) = -231.415446489 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.9975 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.072832859 0.002920442 -0.037322462 2 6 -0.050639982 0.022073054 -0.014668003 3 6 0.033352941 0.039867994 -0.015777295 4 6 0.028101881 -0.038278567 -0.032446629 5 6 -0.043946096 0.004624181 0.022566466 6 6 0.026739580 0.009484403 0.029986851 7 1 -0.002675566 -0.015086873 -0.086772612 8 1 0.001028803 0.002743012 -0.009224709 9 1 0.000933063 -0.001911552 0.001535968 10 1 0.000160536 -0.002044006 0.004288882 11 1 0.004616220 -0.005983315 0.006376154 12 1 -0.023239036 0.014215706 -0.041835586 13 1 -0.029248033 -0.020544535 0.080709152 14 1 0.001082425 -0.005418397 0.012023920 15 1 -0.003599074 0.000424371 0.004936719 16 1 -0.015500521 -0.007085919 0.075623184 ------------------------------------------------------------------- Cartesian Forces: Max 0.086772612 RMS 0.030580661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099625268 RMS 0.019607208 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.07435 -0.04417 -0.00872 -0.00455 0.00068 Eigenvalues --- 0.00670 0.00977 0.01010 0.01665 0.01973 Eigenvalues --- 0.02194 0.02589 0.03368 0.05576 0.06340 Eigenvalues --- 0.07029 0.07788 0.08292 0.10836 0.13358 Eigenvalues --- 0.14536 0.14924 0.15855 0.17812 0.19881 Eigenvalues --- 0.20953 0.23898 0.27437 0.30928 0.31651 Eigenvalues --- 0.33728 0.34004 0.34370 0.36094 0.36158 Eigenvalues --- 0.36664 0.37141 0.38453 0.51904 0.56091 Eigenvalues --- 0.61602 0.726331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D34 D3 D31 D28 1 0.24451 0.24389 0.23434 0.22826 0.20757 D38 A16 D4 A20 D22 1 -0.19679 0.17777 0.17774 -0.17252 -0.17162 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7513 Tangent TS vect // Eig F Eigenval 1 R1 0.02066 -0.04731 -0.05636 -0.04417 2 R2 -0.32999 0.12020 -0.04500 -0.07435 3 R3 0.00277 -0.05526 0.00761 -0.00872 4 R4 0.00324 0.01309 -0.00606 -0.00455 5 R5 -0.03183 0.03034 0.02877 0.00068 6 R6 0.00208 -0.00332 0.01902 0.00670 7 R7 0.01660 -0.05831 -0.00845 0.00977 8 R8 0.00198 0.00057 0.01151 0.01010 9 R9 -0.36863 0.38301 0.00204 0.01665 10 R10 0.00459 0.00126 -0.03271 0.01973 11 R11 0.00609 -0.04393 0.01814 0.02194 12 R12 0.04512 -0.08688 -0.00161 0.02589 13 R13 -0.00558 0.02937 -0.00086 0.03368 14 R14 0.00405 -0.00090 -0.00456 0.05576 15 R15 0.00240 0.00179 0.01620 0.06340 16 R16 0.00630 0.09894 0.00885 0.07029 17 R17 0.10190 -0.03820 0.02932 0.07788 18 A1 -0.00789 0.02704 -0.01373 0.08292 19 A2 0.02422 0.04644 -0.00808 0.10836 20 A3 -0.00190 -0.01026 0.00791 0.13358 21 A4 0.08991 -0.08869 0.03581 0.14536 22 A5 0.02923 -0.06354 -0.01298 0.14924 23 A6 0.01681 -0.08588 -0.00531 0.15855 24 A7 -0.00001 -0.01362 0.04208 0.17812 25 A8 -0.00257 0.01194 0.01115 0.19881 26 A9 0.00281 0.00226 0.04945 0.20953 27 A10 0.00134 0.06149 0.04161 0.23898 28 A11 0.00396 -0.03648 -0.02206 0.27437 29 A12 -0.00529 -0.02494 -0.06462 0.30928 30 A13 0.01535 -0.05639 -0.02565 0.31651 31 A14 -0.02859 -0.00944 -0.01255 0.33728 32 A15 -0.00163 0.14983 0.01939 0.34004 33 A16 -0.01064 0.07768 -0.00123 0.34370 34 A17 0.08399 -0.24687 -0.00962 0.36094 35 A18 -0.01465 -0.00290 -0.00702 0.36158 36 A19 0.02592 -0.02657 -0.00692 0.36664 37 A20 0.06982 -0.12766 -0.00419 0.37141 38 A21 -0.00843 -0.06368 0.01984 0.38453 39 A22 0.00146 0.04855 0.02190 0.51904 40 A23 -0.03181 0.04456 0.05797 0.56091 41 A24 -0.00612 0.02121 0.01442 0.61602 42 A25 0.03330 0.02795 0.09798 0.72633 43 A26 -0.02811 -0.03858 0.000001000.00000 44 A27 0.08761 -0.11329 0.000001000.00000 45 A28 -0.01523 0.03087 0.000001000.00000 46 A29 -0.00395 -0.02820 0.000001000.00000 47 A30 0.00062 0.01874 0.000001000.00000 48 A31 -0.05279 -0.00794 0.000001000.00000 49 A32 -0.09704 0.09559 0.000001000.00000 50 D1 0.07147 -0.05455 0.000001000.00000 51 D2 0.07773 -0.03895 0.000001000.00000 52 D3 0.19054 -0.19734 0.000001000.00000 53 D4 0.19680 -0.18174 0.000001000.00000 54 D5 0.04182 0.01112 0.000001000.00000 55 D6 0.04808 0.02673 0.000001000.00000 56 D7 -0.02023 -0.02015 0.000001000.00000 57 D8 -0.03435 0.01225 0.000001000.00000 58 D9 -0.00501 0.02393 0.000001000.00000 59 D10 -0.00675 -0.11880 0.000001000.00000 60 D11 -0.02087 -0.08640 0.000001000.00000 61 D12 0.00847 -0.07473 0.000001000.00000 62 D13 -0.01179 -0.05038 0.000001000.00000 63 D14 -0.02590 -0.01798 0.000001000.00000 64 D15 0.00343 -0.00630 0.000001000.00000 65 D16 -0.13216 0.14942 0.000001000.00000 66 D17 0.00411 -0.03721 0.000001000.00000 67 D18 -0.00078 0.04408 0.000001000.00000 68 D19 -0.00122 0.03985 0.000001000.00000 69 D20 -0.00700 0.02805 0.000001000.00000 70 D21 -0.00744 0.02382 0.000001000.00000 71 D22 -0.09876 -0.00076 0.000001000.00000 72 D23 -0.12480 0.04675 0.000001000.00000 73 D24 -0.20192 0.26835 0.000001000.00000 74 D25 -0.09823 0.00346 0.000001000.00000 75 D26 -0.12426 0.05097 0.000001000.00000 76 D27 -0.20139 0.27256 0.000001000.00000 77 D28 0.11126 -0.06340 0.000001000.00000 78 D29 0.14272 -0.06511 0.000001000.00000 79 D30 0.14374 -0.03233 0.000001000.00000 80 D31 0.14637 -0.06574 0.000001000.00000 81 D32 0.17783 -0.06745 0.000001000.00000 82 D33 0.17885 -0.03467 0.000001000.00000 83 D34 0.12892 0.03863 0.000001000.00000 84 D35 0.16038 0.03692 0.000001000.00000 85 D36 0.16140 0.06970 0.000001000.00000 86 D37 -0.09448 0.10172 0.000001000.00000 87 D38 -0.07473 0.10890 0.000001000.00000 88 D39 0.03387 -0.01903 0.000001000.00000 89 D40 -0.18674 0.23756 0.000001000.00000 90 D41 -0.16700 0.24474 0.000001000.00000 91 D42 -0.05840 0.11681 0.000001000.00000 92 D43 -0.11682 0.01559 0.000001000.00000 93 D44 -0.09707 0.02277 0.000001000.00000 94 D45 0.01153 -0.10517 0.000001000.00000 95 D46 -0.17490 0.10896 0.000001000.00000 96 D47 -0.25433 0.34235 0.000001000.00000 97 D48 -0.21005 0.15951 0.000001000.00000 RFO step: Lambda0=3.845054822D-02 Lambda=-1.24772752D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.05100220 RMS(Int)= 0.00269459 Iteration 2 RMS(Cart)= 0.00282179 RMS(Int)= 0.00125494 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00125493 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60281 0.02841 0.00000 -0.01288 -0.01454 2.58827 R2 3.43861 0.09963 0.00000 0.13978 0.13930 3.57790 R3 2.02289 0.01005 0.00000 -0.00531 -0.00546 2.01743 R4 2.04510 -0.00024 0.00000 0.00137 0.00137 2.04647 R5 2.58608 -0.03419 0.00000 -0.05558 -0.05653 2.52955 R6 2.03189 -0.00139 0.00000 -0.00238 -0.00238 2.02951 R7 2.64085 0.02884 0.00000 0.00378 0.00442 2.64527 R8 2.03322 -0.00169 0.00000 -0.00099 -0.00099 2.03223 R9 3.39475 0.03416 0.00000 0.09308 0.09432 3.48907 R10 2.03546 -0.00276 0.00000 -0.00516 -0.00516 2.03030 R11 2.00650 0.01542 0.00000 0.03440 0.03440 2.04090 R12 2.64178 0.02096 0.00000 0.00050 0.00004 2.64182 R13 1.91402 -0.00013 0.00000 0.03660 0.03573 1.94975 R14 2.02415 0.00013 0.00000 0.00041 0.00041 2.02456 R15 2.04037 -0.00202 0.00000 -0.00601 -0.00601 2.03436 R16 1.99463 0.00468 0.00000 0.01167 0.01167 2.00630 R17 5.51031 0.06261 0.00000 0.14708 0.14807 5.65838 A1 1.85574 -0.00520 0.00000 0.00110 0.00240 1.85813 A2 2.38896 -0.00363 0.00000 0.02188 0.01949 2.40845 A3 2.00474 -0.00115 0.00000 -0.01276 -0.01311 1.99163 A4 0.82125 0.01619 0.00000 -0.02995 -0.03016 0.79109 A5 1.80111 0.00123 0.00000 -0.04858 -0.04946 1.75165 A6 1.83759 0.00951 0.00000 -0.04029 -0.04150 1.79609 A7 2.18712 0.00185 0.00000 -0.03351 -0.03713 2.14999 A8 2.03496 -0.00271 0.00000 0.01300 0.01475 2.04972 A9 2.06027 0.00085 0.00000 0.02126 0.02297 2.08325 A10 2.13098 -0.00659 0.00000 0.00356 0.00229 2.13327 A11 2.05996 0.00468 0.00000 0.00406 0.00469 2.06465 A12 2.09211 0.00191 0.00000 -0.00759 -0.00693 2.08518 A13 1.87761 0.01718 0.00000 0.04359 0.04271 1.92032 A14 2.07650 -0.00041 0.00000 -0.00681 -0.00671 2.06979 A15 2.03008 -0.00815 0.00000 0.03706 0.03770 2.06778 A16 1.98958 -0.02541 0.00000 -0.04307 -0.04290 1.94667 A17 1.35442 0.03705 0.00000 -0.02976 -0.02987 1.32454 A18 2.00294 -0.00737 0.00000 -0.01045 -0.01169 1.99126 A19 2.10704 -0.01455 0.00000 -0.08738 -0.08848 2.01857 A20 1.20572 0.04084 0.00000 0.06192 0.06421 1.26994 A21 1.81081 -0.00020 0.00000 0.00156 0.00087 1.81168 A22 1.96149 -0.01993 0.00000 0.03527 0.03883 2.00032 A23 2.08662 0.00627 0.00000 0.01481 0.01212 2.09874 A24 2.11159 0.00122 0.00000 -0.03315 -0.03425 2.07734 A25 1.82797 -0.01603 0.00000 0.03263 0.03242 1.86039 A26 1.90501 0.00223 0.00000 -0.01512 -0.01622 1.88880 A27 1.13764 0.04651 0.00000 -0.00510 -0.00268 1.13496 A28 2.08458 -0.00688 0.00000 0.00282 0.00390 2.08848 A29 2.18036 0.00360 0.00000 -0.03745 -0.03852 2.14184 A30 2.00009 -0.00203 0.00000 0.03002 0.02965 2.02974 A31 1.63011 0.01039 0.00000 0.03468 0.03558 1.66568 A32 0.46916 -0.00164 0.00000 0.01134 0.00960 0.47876 D1 -0.77726 -0.01019 0.00000 -0.05725 -0.05698 -0.83424 D2 2.31942 -0.01060 0.00000 -0.03629 -0.03565 2.28377 D3 -0.01868 0.01215 0.00000 -0.11980 -0.11950 -0.13818 D4 3.07800 0.01174 0.00000 -0.09885 -0.09817 2.97983 D5 -2.75729 -0.00780 0.00000 0.00791 0.00773 -2.74956 D6 0.33939 -0.00821 0.00000 0.02886 0.02906 0.36845 D7 1.00220 0.01588 0.00000 0.02287 0.02072 1.02292 D8 -3.02956 -0.00175 0.00000 0.03849 0.03683 -2.99273 D9 -1.12790 0.00484 0.00000 0.07668 0.07550 -1.05240 D10 -1.44181 0.02626 0.00000 -0.02867 -0.02910 -1.47090 D11 0.80962 0.00863 0.00000 -0.01305 -0.01299 0.79662 D12 2.71128 0.01522 0.00000 0.02513 0.02568 2.73696 D13 3.11830 0.01282 0.00000 -0.01467 -0.01584 3.10247 D14 -0.91346 -0.00481 0.00000 0.00094 0.00027 -0.91319 D15 0.98820 0.00178 0.00000 0.03913 0.03894 1.02714 D16 -0.47729 -0.02356 0.00000 0.06353 0.06434 -0.41295 D17 2.28651 -0.00624 0.00000 -0.05333 -0.05120 2.23532 D18 -0.09659 -0.00259 0.00000 0.04014 0.04158 -0.05500 D19 3.06286 -0.00269 0.00000 0.03749 0.03852 3.10139 D20 3.09051 -0.00209 0.00000 0.01912 0.02009 3.11060 D21 -0.03323 -0.00219 0.00000 0.01647 0.01703 -0.01620 D22 0.64448 0.02353 0.00000 0.07299 0.07370 0.71817 D23 2.94013 0.00351 0.00000 0.04823 0.04805 2.98818 D24 -0.83161 -0.02481 0.00000 0.07677 0.07661 -0.75500 D25 -2.51529 0.02366 0.00000 0.07581 0.07691 -2.43838 D26 -0.21964 0.00364 0.00000 0.05105 0.05127 -0.16837 D27 2.29180 -0.02468 0.00000 0.07958 0.07983 2.37163 D28 -0.22411 -0.00443 0.00000 -0.11635 -0.11535 -0.33946 D29 1.59639 -0.00351 0.00000 -0.02126 -0.02378 1.57261 D30 -2.62232 0.00080 0.00000 -0.05283 -0.05421 -2.67654 D31 -2.56644 0.00240 0.00000 -0.10963 -0.10725 -2.67369 D32 -0.74594 0.00333 0.00000 -0.01454 -0.01568 -0.76163 D33 1.31853 0.00764 0.00000 -0.04611 -0.04611 1.27242 D34 1.76528 -0.00551 0.00000 -0.08905 -0.08765 1.67763 D35 -2.69741 -0.00458 0.00000 0.00604 0.00391 -2.69349 D36 -0.63293 -0.00027 0.00000 -0.02553 -0.02652 -0.65945 D37 -0.51335 -0.00228 0.00000 0.09725 0.09462 -0.41874 D38 -2.65208 0.01280 0.00000 0.08815 0.08598 -2.56609 D39 0.70446 0.04417 0.00000 0.11129 0.10902 0.81347 D40 -1.87833 -0.03661 0.00000 0.03045 0.03086 -1.84746 D41 2.26613 -0.02153 0.00000 0.02135 0.02223 2.28837 D42 -0.66052 0.00984 0.00000 0.04449 0.04527 -0.61525 D43 1.77151 -0.01301 0.00000 0.00828 0.00724 1.77875 D44 -0.36722 0.00207 0.00000 -0.00083 -0.00139 -0.36861 D45 2.98931 0.03344 0.00000 0.02231 0.02164 3.01096 D46 0.64649 0.01490 0.00000 0.03460 0.03410 0.68059 D47 -3.01154 -0.00755 0.00000 0.07328 0.07228 -2.93926 D48 2.73305 0.00029 0.00000 0.04476 0.04552 2.77857 Item Value Threshold Converged? Maximum Force 0.099625 0.000450 NO RMS Force 0.019607 0.000300 NO Maximum Displacement 0.175454 0.001800 NO RMS Displacement 0.051998 0.001200 NO Predicted change in Energy=-3.427788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470532 -0.512317 -0.300007 2 6 0 0.737935 0.643305 -0.238470 3 6 0 -0.585488 0.662043 -0.038493 4 6 0 -1.342141 -0.511459 0.060778 5 6 0 -0.432040 -1.767812 1.061903 6 6 0 0.944897 -1.560643 1.186423 7 1 0 1.321181 -1.556106 -0.132915 8 1 0 2.523341 -0.380792 -0.083061 9 1 0 1.268934 1.571698 -0.336137 10 1 0 -1.076689 1.615995 0.033609 11 1 0 -2.370470 -0.436159 0.362739 12 1 0 -1.145102 -1.311764 -0.637139 13 1 0 -1.010244 -1.216840 1.715084 14 1 0 -0.806358 -2.703753 0.699002 15 1 0 1.607123 -2.406822 1.252564 16 1 0 1.363348 -0.615757 1.429881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369652 0.000000 3 C 2.382169 1.338578 0.000000 4 C 2.835718 2.397862 1.399816 0.000000 5 C 2.655343 2.978808 2.671818 1.846337 0.000000 6 C 1.893345 2.632592 2.963584 2.756521 1.397991 7 H 1.067577 2.277878 2.926515 2.867419 2.132180 8 H 1.082946 2.064123 3.279377 3.870364 3.459631 9 H 2.094054 1.073971 2.086851 3.363747 4.000020 10 H 3.336067 2.076779 1.075407 2.144122 3.594873 11 H 3.898503 3.344977 2.133821 1.074388 2.453495 12 H 2.755778 2.743548 2.137161 1.080000 1.898205 13 H 3.272796 3.214443 2.604928 1.828783 1.031764 14 H 3.314308 3.803484 3.452718 2.345324 1.071352 15 H 2.453219 3.504561 3.986515 3.702825 2.145431 16 H 1.736290 2.181691 2.754425 3.033973 2.164730 6 7 8 9 10 6 C 0.000000 7 H 1.371956 0.000000 8 H 2.344168 1.681974 0.000000 9 H 3.497821 3.134834 2.334481 0.000000 10 H 3.937870 3.979916 4.118372 2.375000 0.000000 11 H 3.596467 3.889504 4.914386 4.214876 2.448169 12 H 2.784855 2.529130 3.825073 3.772602 3.004389 13 H 2.054327 2.994285 4.051978 4.144648 3.294955 14 H 2.147364 2.556483 4.134570 4.863932 4.379046 15 H 1.076539 1.650768 2.593867 4.297320 4.987159 16 H 1.061689 1.824381 1.920882 2.812951 3.589439 11 12 13 14 15 11 H 0.000000 12 H 1.807752 0.000000 13 H 2.070873 2.357998 0.000000 14 H 2.775157 1.958994 1.812430 0.000000 15 H 4.527311 3.513528 2.912146 2.493891 0.000000 16 H 3.887472 3.324051 2.465072 3.098634 1.816255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045777 1.389424 0.473128 2 6 0 1.122158 0.922423 -0.068891 3 6 0 1.400693 -0.380523 -0.197501 4 6 0 0.539628 -1.378100 0.274612 5 6 0 -1.212501 -0.927450 -0.094058 6 6 0 -1.446720 0.425104 -0.358859 7 1 0 -0.982372 0.994637 0.799708 8 1 0 -0.299751 2.398811 0.174121 9 1 0 1.829209 1.649443 -0.422350 10 1 0 2.326006 -0.659888 -0.668936 11 1 0 0.746603 -2.400305 0.016603 12 1 0 0.089856 -1.251598 1.248318 13 1 0 -0.859991 -1.468102 -0.899022 14 1 0 -1.772011 -1.433205 0.666834 15 1 0 -2.382024 0.870978 -0.066730 16 1 0 -0.840412 0.993963 -1.019141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8349061 4.3291174 2.5330396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 238.4462862256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949136 0.004773 -0.002134 0.314822 Ang= 36.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. 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) = -231.441919637 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.079440193 0.004010095 -0.027602139 2 6 -0.019736233 0.015933414 -0.019499718 3 6 -0.008396092 0.031077020 -0.008310436 4 6 0.022927551 -0.045932601 -0.027284169 5 6 -0.038109731 0.021272474 0.020300125 6 6 0.017536280 0.010300128 0.032357892 7 1 -0.014703247 -0.018800065 -0.078256097 8 1 0.003122109 0.003811771 -0.010234332 9 1 0.001733319 -0.001559110 0.002116220 10 1 -0.001573053 -0.002328834 0.006181624 11 1 0.001761592 -0.004563704 0.004846937 12 1 -0.018219317 0.023651074 -0.033522964 13 1 -0.016215712 -0.019113312 0.058543564 14 1 0.001806198 -0.004919387 0.009217326 15 1 -0.000224993 0.000476846 0.004177889 16 1 -0.011148863 -0.013315810 0.066968277 ------------------------------------------------------------------- Cartesian Forces: Max 0.079440193 RMS 0.026727223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084610329 RMS 0.016701988 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06338 -0.02407 -0.00946 -0.00480 0.00528 Eigenvalues --- 0.00963 0.00990 0.01661 0.01665 0.02100 Eigenvalues --- 0.02471 0.03277 0.03493 0.05588 0.06310 Eigenvalues --- 0.07071 0.07712 0.08214 0.10777 0.13628 Eigenvalues --- 0.14399 0.14927 0.15810 0.18292 0.20235 Eigenvalues --- 0.22089 0.23792 0.29445 0.31043 0.31914 Eigenvalues --- 0.33752 0.34004 0.34683 0.36107 0.36166 Eigenvalues --- 0.36661 0.37222 0.38307 0.51949 0.55898 Eigenvalues --- 0.61616 0.730671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D40 D10 D27 1 0.44845 0.29063 0.25069 -0.21905 0.21344 D42 A17 D24 A20 D41 1 0.21229 -0.19749 0.19676 -0.16551 0.16380 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02193 -0.02099 -0.03950 -0.06338 2 R2 -0.35289 0.08903 -0.01408 -0.02407 3 R3 0.00512 -0.04485 -0.01475 -0.00946 4 R4 0.00298 0.01293 -0.00552 -0.00480 5 R5 -0.02491 0.12295 0.00125 0.00528 6 R6 0.00208 -0.00284 -0.01496 0.00963 7 R7 0.01710 -0.06204 0.01016 0.00990 8 R8 0.00189 0.00122 0.00372 0.01661 9 R9 -0.38750 0.44845 -0.00153 0.01665 10 R10 0.00470 0.00829 0.03344 0.02100 11 R11 0.00328 -0.10470 -0.02053 0.02471 12 R12 0.04529 -0.12383 -0.03217 0.03277 13 R13 -0.00856 -0.02687 0.03940 0.03493 14 R14 0.00370 0.00053 -0.00991 0.05588 15 R15 0.00261 0.00086 0.01903 0.06310 16 R16 0.00497 0.11051 0.00631 0.07071 17 R17 0.07787 0.06685 0.02613 0.07712 18 A1 -0.01079 0.00289 0.00845 0.08214 19 A2 0.02744 0.05360 -0.00926 0.10777 20 A3 0.00014 0.00114 0.00849 0.13628 21 A4 0.08532 -0.03202 0.03545 0.14399 22 A5 0.03429 -0.04589 -0.00985 0.14927 23 A6 0.02117 -0.09596 -0.00471 0.15810 24 A7 0.00745 0.03838 0.04326 0.18292 25 A8 -0.00596 -0.01819 0.01487 0.20235 26 A9 -0.00142 -0.02032 0.04316 0.22089 27 A10 0.00720 0.08353 0.03365 0.23792 28 A11 0.00045 -0.05547 -0.03001 0.29445 29 A12 -0.00765 -0.02785 -0.03946 0.31043 30 A13 0.01428 -0.12772 -0.00848 0.31914 31 A14 -0.02739 -0.01908 -0.00657 0.33752 32 A15 -0.00554 0.13404 0.01185 0.34004 33 A16 -0.00822 0.14745 -0.00298 0.34683 34 A17 0.08178 -0.19749 -0.00680 0.36107 35 A18 -0.01013 -0.00706 0.00442 0.36166 36 A19 0.03087 0.03977 -0.00462 0.36661 37 A20 0.06734 -0.16551 0.00015 0.37222 38 A21 -0.00972 -0.10255 0.01200 0.38307 39 A22 -0.00224 0.04933 0.02016 0.51949 40 A23 -0.03190 0.03018 0.04349 0.55898 41 A24 -0.00194 0.03158 0.01029 0.61616 42 A25 0.03379 0.06198 0.08572 0.73067 43 A26 -0.02707 -0.01888 0.000001000.00000 44 A27 0.08589 -0.05044 0.000001000.00000 45 A28 -0.01664 0.08056 0.000001000.00000 46 A29 -0.00316 -0.15598 0.000001000.00000 47 A30 -0.00034 0.06397 0.000001000.00000 48 A31 -0.05442 -0.08614 0.000001000.00000 49 A32 -0.10140 0.10460 0.000001000.00000 50 D1 0.07689 0.01529 0.000001000.00000 51 D2 0.07998 0.00804 0.000001000.00000 52 D3 0.18564 -0.08259 0.000001000.00000 53 D4 0.18873 -0.08984 0.000001000.00000 54 D5 0.04215 0.06786 0.000001000.00000 55 D6 0.04524 0.06061 0.000001000.00000 56 D7 -0.01763 -0.10932 0.000001000.00000 57 D8 -0.03339 0.02046 0.000001000.00000 58 D9 -0.00887 0.09020 0.000001000.00000 59 D10 -0.00603 -0.21905 0.000001000.00000 60 D11 -0.02179 -0.08926 0.000001000.00000 61 D12 0.00273 -0.01952 0.000001000.00000 62 D13 -0.00641 -0.12719 0.000001000.00000 63 D14 -0.02216 0.00260 0.000001000.00000 64 D15 0.00235 0.07234 0.000001000.00000 65 D16 -0.12467 0.06695 0.000001000.00000 66 D17 0.00437 -0.05895 0.000001000.00000 67 D18 -0.00676 0.01550 0.000001000.00000 68 D19 -0.00636 -0.00119 0.000001000.00000 69 D20 -0.00985 0.02283 0.000001000.00000 70 D21 -0.00945 0.00614 0.000001000.00000 71 D22 -0.09980 -0.05934 0.000001000.00000 72 D23 -0.12296 0.00996 0.000001000.00000 73 D24 -0.20183 0.19676 0.000001000.00000 74 D25 -0.10014 -0.04267 0.000001000.00000 75 D26 -0.12330 0.02663 0.000001000.00000 76 D27 -0.20217 0.21344 0.000001000.00000 77 D28 0.11605 -0.02124 0.000001000.00000 78 D29 0.13554 -0.03838 0.000001000.00000 79 D30 0.14372 -0.00191 0.000001000.00000 80 D31 0.14860 -0.01046 0.000001000.00000 81 D32 0.16809 -0.02761 0.000001000.00000 82 D33 0.17628 0.00887 0.000001000.00000 83 D34 0.13184 0.07938 0.000001000.00000 84 D35 0.15133 0.06223 0.000001000.00000 85 D36 0.15952 0.09870 0.000001000.00000 86 D37 -0.09564 0.09222 0.000001000.00000 87 D38 -0.07624 0.00533 0.000001000.00000 88 D39 0.02593 0.05382 0.000001000.00000 89 D40 -0.18613 0.25069 0.000001000.00000 90 D41 -0.16673 0.16380 0.000001000.00000 91 D42 -0.06456 0.21229 0.000001000.00000 92 D43 -0.11003 0.00743 0.000001000.00000 93 D44 -0.09063 -0.07946 0.000001000.00000 94 D45 0.01154 -0.03097 0.000001000.00000 95 D46 -0.16264 0.05106 0.000001000.00000 96 D47 -0.24665 0.29063 0.000001000.00000 97 D48 -0.20555 0.11738 0.000001000.00000 RFO step: Lambda0=1.894847909D-02 Lambda=-9.35958217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03943145 RMS(Int)= 0.00280687 Iteration 2 RMS(Cart)= 0.00213824 RMS(Int)= 0.00145664 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00145659 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00145659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58827 0.02920 0.00000 0.01442 0.01395 2.60221 R2 3.57790 0.08461 0.00000 0.06864 0.06875 3.64665 R3 2.01743 0.01496 0.00000 0.00978 0.00975 2.02717 R4 2.04647 0.00145 0.00000 0.00079 0.00079 2.04726 R5 2.52955 0.00615 0.00000 0.05491 0.05526 2.58480 R6 2.02951 -0.00068 0.00000 -0.00089 -0.00089 2.02862 R7 2.64527 0.01730 0.00000 0.00037 0.00125 2.64652 R8 2.03223 -0.00093 0.00000 -0.00031 -0.00031 2.03191 R9 3.48907 0.02716 0.00000 0.08759 0.08772 3.57679 R10 2.03030 -0.00064 0.00000 0.00301 0.00301 2.03331 R11 2.04090 0.00081 0.00000 -0.02585 -0.02585 2.01506 R12 2.64182 0.01672 0.00000 -0.02230 -0.02316 2.61866 R13 1.94975 -0.01068 0.00000 -0.02358 -0.02332 1.92644 R14 2.02456 0.00054 0.00000 0.00169 0.00169 2.02625 R15 2.03436 -0.00026 0.00000 -0.00357 -0.00357 2.03079 R16 2.00630 -0.00089 0.00000 0.00345 0.00345 2.00976 R17 5.65838 0.05187 0.00000 0.19220 0.19202 5.85040 A1 1.85813 -0.01142 0.00000 -0.02482 -0.02512 1.83301 A2 2.40845 -0.00788 0.00000 0.01807 0.01798 2.42643 A3 1.99163 0.00197 0.00000 -0.00016 0.00013 1.99176 A4 0.79109 0.01645 0.00000 0.02748 0.02852 0.81962 A5 1.75165 0.00364 0.00000 -0.01561 -0.01614 1.73551 A6 1.79609 0.01085 0.00000 -0.02703 -0.02721 1.76888 A7 2.14999 0.00249 0.00000 0.02094 0.02016 2.17015 A8 2.04972 -0.00341 0.00000 -0.01548 -0.01511 2.03461 A9 2.08325 0.00088 0.00000 -0.00567 -0.00531 2.07794 A10 2.13327 -0.00632 0.00000 0.01373 0.01431 2.14757 A11 2.06465 0.00648 0.00000 -0.00830 -0.00866 2.05599 A12 2.08518 -0.00014 0.00000 -0.00519 -0.00556 2.07962 A13 1.92032 0.00578 0.00000 -0.02401 -0.02420 1.89613 A14 2.06979 0.00103 0.00000 -0.00792 -0.00813 2.06165 A15 2.06778 -0.00921 0.00000 0.00517 0.00581 2.07359 A16 1.94667 -0.01685 0.00000 0.01507 0.01495 1.96162 A17 1.32454 0.03676 0.00000 0.03382 0.03396 1.35850 A18 1.99126 -0.00532 0.00000 -0.00709 -0.00755 1.98370 A19 2.01857 0.00176 0.00000 -0.00026 -0.00196 2.01660 A20 1.26994 0.02825 0.00000 0.03363 0.03305 1.30299 A21 1.81168 -0.00590 0.00000 -0.02539 -0.02441 1.78727 A22 2.00032 -0.01343 0.00000 0.01908 0.01963 2.01995 A23 2.09874 0.00024 0.00000 -0.00408 -0.00432 2.09442 A24 2.07734 0.00278 0.00000 -0.01504 -0.01503 2.06231 A25 1.86039 -0.01472 0.00000 0.04266 0.04377 1.90416 A26 1.88880 -0.00050 0.00000 -0.00092 -0.00272 1.88607 A27 1.13496 0.04452 0.00000 0.05877 0.06776 1.20272 A28 2.08848 -0.00357 0.00000 0.03860 0.03559 2.12407 A29 2.14184 0.00106 0.00000 -0.12429 -0.12989 2.01196 A30 2.02974 -0.00304 0.00000 0.05500 0.05245 2.08219 A31 1.66568 0.00636 0.00000 -0.03587 -0.03572 1.62996 A32 0.47876 -0.00511 0.00000 0.00164 0.00247 0.48123 D1 -0.83424 -0.00744 0.00000 0.02006 0.01963 -0.81462 D2 2.28377 -0.00963 0.00000 0.00929 0.00910 2.29287 D3 -0.13818 0.01209 0.00000 0.01766 0.01767 -0.12052 D4 2.97983 0.00991 0.00000 0.00688 0.00714 2.98697 D5 -2.74956 -0.00608 0.00000 0.05321 0.05298 -2.69659 D6 0.36845 -0.00827 0.00000 0.04244 0.04245 0.41090 D7 1.02292 0.01135 0.00000 -0.05018 -0.05044 0.97249 D8 -2.99273 -0.00341 0.00000 0.02620 0.02525 -2.96748 D9 -1.05240 0.00107 0.00000 0.09809 0.09571 -0.95669 D10 -1.47090 0.02335 0.00000 -0.08810 -0.08691 -1.55781 D11 0.79662 0.00859 0.00000 -0.01172 -0.01122 0.78540 D12 2.73696 0.01307 0.00000 0.06018 0.05924 2.79620 D13 3.10247 0.01086 0.00000 -0.06652 -0.06590 3.03657 D14 -0.91319 -0.00390 0.00000 0.00986 0.00979 -0.90341 D15 1.02714 0.00058 0.00000 0.08176 0.08025 1.10739 D16 -0.41295 -0.01906 0.00000 -0.02843 -0.02813 -0.44108 D17 2.23532 -0.00325 0.00000 -0.05775 -0.05705 2.17827 D18 -0.05500 -0.00326 0.00000 0.00485 0.00511 -0.04989 D19 3.10139 -0.00511 0.00000 -0.01318 -0.01296 3.08843 D20 3.11060 -0.00098 0.00000 0.01593 0.01599 3.12659 D21 -0.01620 -0.00283 0.00000 -0.00209 -0.00207 -0.01827 D22 0.71817 0.01939 0.00000 0.00943 0.00945 0.72762 D23 2.98818 0.00142 0.00000 -0.00023 -0.00025 2.98793 D24 -0.75500 -0.02404 0.00000 -0.01987 -0.01985 -0.77485 D25 -2.43838 0.02131 0.00000 0.02764 0.02773 -2.41065 D26 -0.16837 0.00335 0.00000 0.01798 0.01803 -0.15035 D27 2.37163 -0.02212 0.00000 -0.00166 -0.00157 2.37006 D28 -0.33946 -0.00489 0.00000 -0.04253 -0.04312 -0.38258 D29 1.57261 -0.00893 0.00000 -0.00767 -0.00765 1.56496 D30 -2.67654 -0.00130 0.00000 -0.01380 -0.01446 -2.69099 D31 -2.67369 0.00337 0.00000 -0.02332 -0.02340 -2.69710 D32 -0.76163 -0.00067 0.00000 0.01155 0.01207 -0.74956 D33 1.27242 0.00696 0.00000 0.00541 0.00526 1.27767 D34 1.67763 -0.00491 0.00000 -0.02490 -0.02542 1.65221 D35 -2.69349 -0.00895 0.00000 0.00996 0.01005 -2.68344 D36 -0.65945 -0.00132 0.00000 0.00382 0.00324 -0.65620 D37 -0.41874 -0.00655 0.00000 0.04667 0.04852 -0.37022 D38 -2.56609 0.00957 0.00000 -0.01734 -0.01788 -2.58397 D39 0.81347 0.03814 0.00000 0.13015 0.12658 0.94005 D40 -1.84746 -0.03486 0.00000 -0.00083 0.00181 -1.84565 D41 2.28837 -0.01874 0.00000 -0.06483 -0.06458 2.22378 D42 -0.61525 0.00982 0.00000 0.08266 0.07988 -0.53538 D43 1.77875 -0.01351 0.00000 0.00316 0.00517 1.78392 D44 -0.36861 0.00261 0.00000 -0.06085 -0.06122 -0.42983 D45 3.01096 0.03118 0.00000 0.08664 0.08324 3.09419 D46 0.68059 0.01568 0.00000 -0.01882 -0.01969 0.66090 D47 -2.93926 -0.00608 0.00000 -0.01965 -0.02004 -2.95929 D48 2.77857 0.00230 0.00000 -0.02178 -0.02182 2.75675 Item Value Threshold Converged? Maximum Force 0.084610 0.000450 NO RMS Force 0.016702 0.000300 NO Maximum Displacement 0.203672 0.001800 NO RMS Displacement 0.040061 0.001200 NO Predicted change in Energy=-2.923634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514536 -0.505338 -0.333804 2 6 0 0.754510 0.640391 -0.257101 3 6 0 -0.597546 0.657047 -0.050709 4 6 0 -1.369371 -0.507336 0.048462 5 6 0 -0.423862 -1.772924 1.090972 6 6 0 0.946953 -1.583255 1.162786 7 1 0 1.401658 -1.562960 -0.194329 8 1 0 2.555139 -0.364983 -0.067110 9 1 0 1.281275 1.572356 -0.336842 10 1 0 -1.079061 1.614056 0.041053 11 1 0 -2.396634 -0.410457 0.353550 12 1 0 -1.203133 -1.295096 -0.650712 13 1 0 -0.980293 -1.237181 1.756248 14 1 0 -0.818330 -2.704588 0.735857 15 1 0 1.627351 -2.409942 1.255076 16 1 0 1.255569 -0.616977 1.482363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377032 0.000000 3 C 2.427380 1.367819 0.000000 4 C 2.909133 2.433417 1.400477 0.000000 5 C 2.719218 3.004988 2.690420 1.892757 0.000000 6 C 1.929725 2.645320 2.979430 2.786517 1.385736 7 H 1.072734 2.297280 2.990965 2.975212 2.242455 8 H 1.083365 2.071024 3.314247 3.928791 3.492548 9 H 2.090749 1.073498 2.109414 3.391091 4.017093 10 H 3.370326 2.097356 1.075241 2.141176 3.606001 11 H 3.972243 3.377408 2.130660 1.075981 2.508374 12 H 2.847784 2.780900 2.130165 1.066324 1.966989 13 H 3.335879 3.253982 2.645693 1.897522 1.019426 14 H 3.379814 3.827359 3.459483 2.367293 1.072245 15 H 2.482899 3.514693 4.007700 3.749156 2.154111 16 H 1.837931 2.204035 2.721669 2.993059 2.076027 6 7 8 9 10 6 C 0.000000 7 H 1.431408 0.000000 8 H 2.362857 1.667888 0.000000 9 H 3.509778 3.140861 2.334260 0.000000 10 H 3.947888 4.037672 4.139530 2.390759 0.000000 11 H 3.634542 4.006926 4.969817 4.234997 2.435632 12 H 2.827487 2.658001 3.915394 3.806977 2.992841 13 H 2.046031 3.095896 4.072425 4.170038 3.328844 14 H 2.134450 2.664002 4.183156 4.883776 4.381942 15 H 1.074648 1.693839 2.605920 4.302635 4.999107 16 H 1.063517 1.930679 2.037952 2.846638 3.536295 11 12 13 14 15 11 H 0.000000 12 H 1.793203 0.000000 13 H 2.158022 2.417947 0.000000 14 H 2.810737 2.014277 1.794634 0.000000 15 H 4.582919 3.589784 2.902818 2.517491 0.000000 16 H 3.828245 3.324917 2.336396 3.035860 1.845157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090413 1.438316 0.472294 2 6 0 1.084929 0.979310 -0.079161 3 6 0 1.417856 -0.342186 -0.196368 4 6 0 0.612144 -1.378875 0.290911 5 6 0 -1.194698 -0.978376 -0.105891 6 6 0 -1.474512 0.360008 -0.331049 7 1 0 -1.019749 1.047715 0.839070 8 1 0 -0.395655 2.414371 0.114770 9 1 0 1.757294 1.722477 -0.463903 10 1 0 2.341850 -0.584674 -0.689902 11 1 0 0.874397 -2.389706 0.031722 12 1 0 0.184401 -1.283648 1.263029 13 1 0 -0.850928 -1.500293 -0.911281 14 1 0 -1.722623 -1.515458 0.657358 15 1 0 -2.424639 0.789743 -0.071329 16 1 0 -0.876184 0.830297 -1.073949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6745467 4.2680864 2.4726574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 236.1185632873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.004537 -0.002830 -0.019348 Ang= 2.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724555. 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) = -231.466087076 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064480060 0.001185903 -0.008979430 2 6 -0.039039794 0.007451742 -0.018697803 3 6 0.017022660 0.025265316 -0.012438254 4 6 0.023799001 -0.033273163 -0.018028496 5 6 -0.036924280 0.000430877 -0.006704040 6 6 0.015755702 0.027293563 0.037924573 7 1 -0.018882142 -0.012280228 -0.072543758 8 1 0.003391952 0.006941026 -0.009571726 9 1 0.000538014 -0.000496711 0.002548016 10 1 -0.000337026 -0.001727438 0.006554520 11 1 0.002706413 -0.004890572 0.006343341 12 1 -0.012587335 0.012758936 -0.031929057 13 1 -0.021054106 -0.006493602 0.059997923 14 1 0.000488279 -0.004588737 0.008414966 15 1 0.000012617 0.001074359 0.003045416 16 1 0.000629986 -0.018651272 0.054063809 ------------------------------------------------------------------- Cartesian Forces: Max 0.072543758 RMS 0.024124536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066095708 RMS 0.014320588 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05396 -0.01518 -0.00625 0.00163 0.00542 Eigenvalues --- 0.00977 0.01274 0.01669 0.01710 0.02167 Eigenvalues --- 0.02793 0.03050 0.04502 0.05709 0.06262 Eigenvalues --- 0.07044 0.07663 0.08196 0.10724 0.13763 Eigenvalues --- 0.14193 0.14914 0.16026 0.18196 0.20121 Eigenvalues --- 0.23006 0.23790 0.29669 0.31344 0.32670 Eigenvalues --- 0.33803 0.34032 0.35800 0.36119 0.36276 Eigenvalues --- 0.36661 0.37320 0.38707 0.51889 0.55928 Eigenvalues --- 0.61809 0.731001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D41 D40 D27 1 0.44663 0.34114 0.25165 0.24598 0.24457 D24 A17 A20 D48 A15 1 0.23766 -0.22408 -0.18077 0.15705 0.13485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02053 -0.03675 -0.05209 -0.05396 2 R2 -0.35810 0.12499 -0.01182 -0.01518 3 R3 0.00374 -0.04906 -0.00038 -0.00625 4 R4 0.00292 0.01521 -0.01182 0.00163 5 R5 -0.02832 0.09454 -0.00524 0.00542 6 R6 0.00213 -0.00256 0.00599 0.00977 7 R7 0.01724 -0.06841 -0.00374 0.01274 8 R8 0.00190 0.00052 -0.00123 0.01669 9 R9 -0.39312 0.44663 -0.01678 0.01710 10 R10 0.00448 0.00527 -0.01702 0.02167 11 R11 0.00507 -0.08189 -0.00867 0.02793 12 R12 0.04543 -0.10205 -0.03186 0.03050 13 R13 -0.00634 0.02114 0.03073 0.04502 14 R14 0.00356 -0.00175 -0.01499 0.05709 15 R15 0.00284 0.00434 0.01633 0.06262 16 R16 0.00471 0.10499 0.00524 0.07044 17 R17 0.06346 -0.07675 0.02203 0.07663 18 A1 -0.01114 0.01785 -0.00728 0.08196 19 A2 0.02683 0.02787 -0.00805 0.10724 20 A3 0.00113 -0.00089 0.00198 0.13763 21 A4 0.08402 -0.05901 0.03046 0.14193 22 A5 0.03651 -0.03942 -0.00511 0.14914 23 A6 0.02359 -0.07034 -0.00521 0.16026 24 A7 0.00654 0.02110 0.04089 0.18196 25 A8 -0.00518 -0.00453 0.01452 0.20121 26 A9 -0.00125 -0.01652 -0.01621 0.23006 27 A10 0.00737 0.06512 0.02970 0.23790 28 A11 0.00032 -0.04229 -0.02728 0.29669 29 A12 -0.00769 -0.02284 -0.02805 0.31344 30 A13 0.01537 -0.10709 -0.00648 0.32670 31 A14 -0.02722 -0.00397 -0.00547 0.33803 32 A15 -0.00566 0.13485 0.01150 0.34032 33 A16 -0.00952 0.11756 0.01075 0.35800 34 A17 0.07948 -0.22408 -0.00792 0.36119 35 A18 -0.01079 -0.00068 -0.00698 0.36276 36 A19 0.03205 0.03882 -0.00254 0.36661 37 A20 0.06344 -0.18077 -0.00569 0.37320 38 A21 -0.00926 -0.09237 0.00285 0.38707 39 A22 -0.00315 0.02002 0.01859 0.51889 40 A23 -0.03193 0.03923 0.03941 0.55928 41 A24 -0.00081 0.05216 0.00025 0.61809 42 A25 0.03537 0.00161 0.07193 0.73100 43 A26 -0.02570 -0.03686 0.000001000.00000 44 A27 0.08731 -0.09890 0.000001000.00000 45 A28 -0.02302 0.05264 0.000001000.00000 46 A29 -0.00293 -0.01394 0.000001000.00000 47 A30 -0.00564 0.00396 0.000001000.00000 48 A31 -0.05339 -0.03667 0.000001000.00000 49 A32 -0.09801 0.10763 0.000001000.00000 50 D1 0.07655 -0.02750 0.000001000.00000 51 D2 0.08015 -0.02621 0.000001000.00000 52 D3 0.18579 -0.13444 0.000001000.00000 53 D4 0.18940 -0.13315 0.000001000.00000 54 D5 0.03934 0.00929 0.000001000.00000 55 D6 0.04295 0.01058 0.000001000.00000 56 D7 -0.01161 -0.05023 0.000001000.00000 57 D8 -0.03460 -0.00889 0.000001000.00000 58 D9 -0.01810 -0.01223 0.000001000.00000 59 D10 0.00375 -0.12416 0.000001000.00000 60 D11 -0.01924 -0.08282 0.000001000.00000 61 D12 -0.00274 -0.08616 0.000001000.00000 62 D13 0.00030 -0.06079 0.000001000.00000 63 D14 -0.02269 -0.01945 0.000001000.00000 64 D15 -0.00619 -0.02279 0.000001000.00000 65 D16 -0.12072 0.10550 0.000001000.00000 66 D17 0.00965 -0.01695 0.000001000.00000 67 D18 -0.00531 0.01273 0.000001000.00000 68 D19 -0.00444 0.00594 0.000001000.00000 69 D20 -0.00892 0.01117 0.000001000.00000 70 D21 -0.00806 0.00438 0.000001000.00000 71 D22 -0.10004 -0.04283 0.000001000.00000 72 D23 -0.12267 0.01830 0.000001000.00000 73 D24 -0.20025 0.23766 0.000001000.00000 74 D25 -0.10094 -0.03592 0.000001000.00000 75 D26 -0.12357 0.02521 0.000001000.00000 76 D27 -0.20115 0.24457 0.000001000.00000 77 D28 0.11758 -0.00021 0.000001000.00000 78 D29 0.13640 -0.05532 0.000001000.00000 79 D30 0.14438 -0.00259 0.000001000.00000 80 D31 0.14942 -0.00004 0.000001000.00000 81 D32 0.16823 -0.05515 0.000001000.00000 82 D33 0.17621 -0.00242 0.000001000.00000 83 D34 0.13189 0.08982 0.000001000.00000 84 D35 0.15071 0.03471 0.000001000.00000 85 D36 0.15868 0.08743 0.000001000.00000 86 D37 -0.09581 0.05623 0.000001000.00000 87 D38 -0.07371 0.06190 0.000001000.00000 88 D39 0.01619 -0.05814 0.000001000.00000 89 D40 -0.18412 0.24598 0.000001000.00000 90 D41 -0.16201 0.25165 0.000001000.00000 91 D42 -0.07211 0.13161 0.000001000.00000 92 D43 -0.10786 -0.00560 0.000001000.00000 93 D44 -0.08575 0.00008 0.000001000.00000 94 D45 0.00415 -0.11996 0.000001000.00000 95 D46 -0.16146 0.09797 0.000001000.00000 96 D47 -0.24534 0.34114 0.000001000.00000 97 D48 -0.20707 0.15705 0.000001000.00000 RFO step: Lambda0=3.168566799D-02 Lambda=-6.96521876D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.04087829 RMS(Int)= 0.00158517 Iteration 2 RMS(Cart)= 0.00143564 RMS(Int)= 0.00068064 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00068064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60221 0.01787 0.00000 -0.01373 -0.01385 2.58836 R2 3.64665 0.06610 0.00000 0.18860 0.18898 3.83564 R3 2.02717 0.00943 0.00000 0.00456 0.00431 2.03149 R4 2.04726 0.00180 0.00000 0.00742 0.00742 2.05469 R5 2.58480 -0.02157 0.00000 0.05978 0.05941 2.64421 R6 2.02862 -0.00036 0.00000 -0.00111 -0.00111 2.02751 R7 2.64652 0.01351 0.00000 -0.02159 -0.02188 2.62464 R8 2.03191 -0.00083 0.00000 -0.00165 -0.00165 2.03026 R9 3.57679 0.01586 0.00000 0.13509 0.13520 3.71200 R10 2.03331 -0.00123 0.00000 0.00141 0.00141 2.03472 R11 2.01506 0.00955 0.00000 -0.00389 -0.00389 2.01117 R12 2.61866 0.02102 0.00000 -0.01916 -0.01883 2.59983 R13 1.92644 0.00665 0.00000 0.05905 0.05897 1.98541 R14 2.02625 0.00102 0.00000 -0.00041 -0.00041 2.02584 R15 2.03079 -0.00056 0.00000 0.00263 0.00263 2.03342 R16 2.00976 -0.00052 0.00000 -0.01833 -0.01833 1.99143 R17 5.85040 0.04540 0.00000 0.08873 0.08872 5.93911 A1 1.83301 -0.00477 0.00000 -0.02351 -0.02434 1.80867 A2 2.42643 -0.00755 0.00000 -0.00466 -0.00576 2.42067 A3 1.99176 0.00100 0.00000 -0.01462 -0.01616 1.97560 A4 0.81962 0.01070 0.00000 -0.00092 -0.00075 0.81886 A5 1.73551 0.00129 0.00000 -0.04112 -0.04128 1.69422 A6 1.76888 0.01177 0.00000 -0.01488 -0.01540 1.75348 A7 2.17015 0.00192 0.00000 -0.00377 -0.00491 2.16523 A8 2.03461 -0.00153 0.00000 0.00871 0.00927 2.04388 A9 2.07794 -0.00043 0.00000 -0.00516 -0.00462 2.07332 A10 2.14757 -0.00521 0.00000 -0.00982 -0.01127 2.13630 A11 2.05599 0.00455 0.00000 0.00749 0.00801 2.06399 A12 2.07962 0.00066 0.00000 0.00224 0.00276 2.08238 A13 1.89613 0.01014 0.00000 -0.01645 -0.01666 1.87947 A14 2.06165 0.00060 0.00000 0.01153 0.01103 2.07269 A15 2.07359 -0.00734 0.00000 0.04764 0.04613 2.11972 A16 1.96162 -0.01910 0.00000 -0.00381 -0.00320 1.95842 A17 1.35850 0.02828 0.00000 -0.05092 -0.04984 1.30866 A18 1.98370 -0.00400 0.00000 -0.01674 -0.01780 1.96590 A19 2.01660 -0.00521 0.00000 0.01267 0.01291 2.02951 A20 1.30299 0.02662 0.00000 0.04535 0.04560 1.34859 A21 1.78727 -0.00271 0.00000 -0.02388 -0.02387 1.76341 A22 2.01995 -0.01405 0.00000 -0.03474 -0.03513 1.98481 A23 2.09442 0.00314 0.00000 0.00565 0.00550 2.09992 A24 2.06231 0.00265 0.00000 0.01470 0.01486 2.07717 A25 1.90416 -0.01596 0.00000 -0.03932 -0.03962 1.86454 A26 1.88607 0.00349 0.00000 -0.04784 -0.04782 1.83826 A27 1.20272 0.03832 0.00000 -0.00125 0.00009 1.20281 A28 2.12407 -0.00459 0.00000 0.01534 0.01171 2.13578 A29 2.01196 0.00357 0.00000 0.03358 0.03263 2.04459 A30 2.08219 -0.00646 0.00000 -0.01030 -0.01178 2.07041 A31 1.62996 0.00684 0.00000 0.00878 0.00843 1.63839 A32 0.48123 -0.00353 0.00000 0.01231 0.01185 0.49307 D1 -0.81462 -0.00843 0.00000 -0.07606 -0.07552 -0.89014 D2 2.29287 -0.00989 0.00000 -0.08400 -0.08361 2.20926 D3 -0.12052 0.01110 0.00000 -0.10797 -0.10776 -0.22827 D4 2.98697 0.00964 0.00000 -0.11591 -0.11584 2.87113 D5 -2.69659 -0.00772 0.00000 -0.00840 -0.00847 -2.70506 D6 0.41090 -0.00918 0.00000 -0.01634 -0.01655 0.39434 D7 0.97249 0.01163 0.00000 0.03705 0.03622 1.00871 D8 -2.96748 -0.00430 0.00000 -0.01217 -0.01154 -2.97902 D9 -0.95669 -0.00541 0.00000 -0.01054 -0.01066 -0.96734 D10 -1.55781 0.02717 0.00000 0.01454 0.01382 -1.54399 D11 0.78540 0.01124 0.00000 -0.03468 -0.03394 0.75146 D12 2.79620 0.01013 0.00000 -0.03305 -0.03306 2.76314 D13 3.03657 0.01163 0.00000 -0.00289 -0.00321 3.03336 D14 -0.90341 -0.00430 0.00000 -0.05211 -0.05097 -0.95437 D15 1.10739 -0.00541 0.00000 -0.05048 -0.05008 1.05731 D16 -0.44108 -0.01752 0.00000 0.04315 0.04284 -0.39824 D17 2.17827 -0.00156 0.00000 -0.04919 -0.04953 2.12873 D18 -0.04989 -0.00323 0.00000 0.03274 0.03289 -0.01700 D19 3.08843 -0.00443 0.00000 0.00173 0.00166 3.09009 D20 3.12659 -0.00172 0.00000 0.04061 0.04085 -3.11574 D21 -0.01827 -0.00292 0.00000 0.00960 0.00962 -0.00865 D22 0.72762 0.01804 0.00000 0.04254 0.04188 0.76950 D23 2.98793 0.00102 0.00000 0.03123 0.03075 3.01868 D24 -0.77485 -0.01849 0.00000 0.09701 0.09769 -0.67716 D25 -2.41065 0.01925 0.00000 0.07393 0.07342 -2.33724 D26 -0.15035 0.00223 0.00000 0.06263 0.06228 -0.08806 D27 2.37006 -0.01728 0.00000 0.12840 0.12922 2.49928 D28 -0.38258 -0.00272 0.00000 -0.05018 -0.05067 -0.43325 D29 1.56496 -0.00701 0.00000 -0.07182 -0.07155 1.49341 D30 -2.69099 -0.00078 0.00000 -0.04676 -0.04713 -2.73812 D31 -2.69710 0.00364 0.00000 -0.04846 -0.04873 -2.74583 D32 -0.74956 -0.00066 0.00000 -0.07009 -0.06960 -0.81916 D33 1.27767 0.00557 0.00000 -0.04504 -0.04518 1.23249 D34 1.65221 -0.00359 0.00000 -0.01231 -0.01234 1.63987 D35 -2.68344 -0.00789 0.00000 -0.03395 -0.03321 -2.71665 D36 -0.65620 -0.00166 0.00000 -0.00889 -0.00879 -0.66500 D37 -0.37022 -0.00534 0.00000 0.02090 0.02100 -0.34922 D38 -2.58397 0.01007 0.00000 0.11839 0.11866 -2.46531 D39 0.94005 0.03247 0.00000 0.01171 0.01097 0.95103 D40 -1.84565 -0.02868 0.00000 -0.02364 -0.02287 -1.86852 D41 2.22378 -0.01327 0.00000 0.07385 0.07479 2.29857 D42 -0.53538 0.00912 0.00000 -0.03283 -0.03290 -0.56828 D43 1.78392 -0.01165 0.00000 0.00330 0.00345 1.78737 D44 -0.42983 0.00376 0.00000 0.10079 0.10111 -0.32872 D45 3.09419 0.02615 0.00000 -0.00590 -0.00658 3.08762 D46 0.66090 0.01287 0.00000 0.04174 0.04142 0.70232 D47 -2.95929 -0.00357 0.00000 0.01302 0.01298 -2.94632 D48 2.75675 0.00155 0.00000 -0.00152 -0.00205 2.75470 Item Value Threshold Converged? Maximum Force 0.066096 0.000450 NO RMS Force 0.014321 0.000300 NO Maximum Displacement 0.184084 0.001800 NO RMS Displacement 0.040943 0.001200 NO Predicted change in Energy=-1.649860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505643 -0.493131 -0.388640 2 6 0 0.764124 0.651605 -0.262883 3 6 0 -0.621652 0.670408 -0.070036 4 6 0 -1.380241 -0.491370 -0.007915 5 6 0 -0.416685 -1.773286 1.126430 6 6 0 0.945781 -1.604242 1.215042 7 1 0 1.391603 -1.550495 -0.231678 8 1 0 2.546821 -0.362335 -0.103954 9 1 0 1.296496 1.583004 -0.277624 10 1 0 -1.103564 1.621090 0.065002 11 1 0 -2.421412 -0.416674 0.256137 12 1 0 -1.176903 -1.321881 -0.641604 13 1 0 -0.959181 -1.207331 1.825875 14 1 0 -0.825359 -2.701727 0.779699 15 1 0 1.629130 -2.435132 1.237856 16 1 0 1.294159 -0.655686 1.514055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369703 0.000000 3 C 2.445550 1.399256 0.000000 4 C 2.910890 2.443297 1.388901 0.000000 5 C 2.762169 3.033907 2.728586 1.964303 0.000000 6 C 2.029731 2.702981 3.046688 2.853855 1.375770 7 H 1.075017 2.289967 3.001955 2.975725 2.272443 8 H 1.087293 2.057023 3.332706 3.930356 3.505282 9 H 2.089594 1.072913 2.134295 3.397159 4.021323 10 H 3.388757 2.129710 1.074370 2.131749 3.622184 11 H 3.980369 3.399741 2.127739 1.076726 2.572302 12 H 2.819019 2.793861 2.145742 1.064263 1.976776 13 H 3.389619 3.284559 2.689666 2.013126 1.050633 14 H 3.417087 3.854642 3.483510 2.411205 1.072026 15 H 2.536160 3.539548 4.052281 3.792950 2.153094 16 H 1.921302 2.268800 2.817481 3.081527 2.079969 6 7 8 9 10 6 C 0.000000 7 H 1.514808 0.000000 8 H 2.417729 1.662097 0.000000 9 H 3.536890 3.135279 2.319012 0.000000 10 H 3.990636 4.046335 4.157864 2.424691 0.000000 11 H 3.697000 4.007817 4.981562 4.255167 2.434284 12 H 2.834193 2.611040 3.882772 3.832563 3.027498 13 H 2.039494 3.142844 4.090270 4.159177 3.334889 14 H 2.128599 2.695021 4.198238 4.896848 4.390323 15 H 1.076041 1.731627 2.634218 4.307290 5.029527 16 H 1.053819 1.964119 2.067166 2.867377 3.610060 11 12 13 14 15 11 H 0.000000 12 H 1.781612 0.000000 13 H 2.286336 2.479713 0.000000 14 H 2.836013 2.011880 1.829102 0.000000 15 H 4.630857 3.556054 2.924485 2.511075 0.000000 16 H 3.930006 3.346166 2.340744 3.036103 1.831644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051442 1.445388 0.509671 2 6 0 1.085572 0.993820 -0.106261 3 6 0 1.435051 -0.356836 -0.213544 4 6 0 0.653890 -1.372537 0.322352 5 6 0 -1.220028 -0.978166 -0.115128 6 6 0 -1.527257 0.343337 -0.343127 7 1 0 -0.980526 1.050909 0.879604 8 1 0 -0.380216 2.415144 0.144037 9 1 0 1.719299 1.729412 -0.562807 10 1 0 2.325449 -0.610094 -0.758817 11 1 0 0.915333 -2.394871 0.108294 12 1 0 0.168412 -1.262203 1.262987 13 1 0 -0.884879 -1.487848 -0.970540 14 1 0 -1.729725 -1.527793 0.651266 15 1 0 -2.446497 0.787955 -0.003750 16 1 0 -0.961369 0.849355 -1.074052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5995331 4.0878125 2.4211256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 233.5723368423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001163 -0.006291 -0.000674 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724526. 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) = -231.481157027 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061489086 0.006507874 0.003856921 2 6 -0.046300248 0.000823890 -0.018844668 3 6 0.024447857 0.011244044 -0.015200863 4 6 0.015119129 -0.013516601 -0.016719241 5 6 -0.027731165 0.002268820 0.028256310 6 6 0.003324773 0.006675617 0.029350938 7 1 -0.022469551 -0.002862396 -0.066307571 8 1 0.004232777 0.008279905 -0.014569637 9 1 0.000202616 -0.000083235 0.002417889 10 1 0.000676262 -0.001464231 0.007462971 11 1 0.003026301 -0.003183558 0.007580705 12 1 -0.005061216 0.009932761 -0.028935220 13 1 -0.012962422 -0.012959216 0.026412439 14 1 -0.000291123 -0.004168746 0.009017578 15 1 -0.000748016 0.001370439 -0.001094178 16 1 0.003044939 -0.008865368 0.047315628 ------------------------------------------------------------------- Cartesian Forces: Max 0.066307571 RMS 0.020538056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063595060 RMS 0.012550759 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06957 -0.01434 -0.00101 0.00452 0.00591 Eigenvalues --- 0.00984 0.01320 0.01664 0.01746 0.02089 Eigenvalues --- 0.02774 0.04094 0.04672 0.05923 0.06520 Eigenvalues --- 0.07123 0.07563 0.08254 0.10737 0.13760 Eigenvalues --- 0.14087 0.14897 0.16403 0.18212 0.20221 Eigenvalues --- 0.23033 0.23692 0.29511 0.31332 0.32957 Eigenvalues --- 0.33805 0.34071 0.35786 0.36123 0.36288 Eigenvalues --- 0.36661 0.37319 0.38822 0.51946 0.55774 Eigenvalues --- 0.61818 0.730151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D41 D24 1 0.48786 0.31520 0.26583 0.25906 0.24971 D40 A17 R2 D48 A20 1 0.23034 -0.19639 0.19294 0.17015 -0.14971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02112 -0.05170 -0.02045 -0.06957 2 R2 -0.38123 0.19294 -0.02231 -0.01434 3 R3 0.00298 -0.06165 -0.00019 -0.00101 4 R4 0.00229 0.01333 0.01636 0.00452 5 R5 -0.03054 0.06350 0.00206 0.00591 6 R6 0.00197 -0.00090 0.01124 0.00984 7 R7 0.01810 -0.09010 0.00077 0.01320 8 R8 0.00180 0.00150 -0.01364 0.01664 9 R9 -0.41620 0.48786 -0.01615 0.01746 10 R10 0.00408 0.00344 -0.02061 0.02089 11 R11 0.00489 -0.06781 0.02755 0.02774 12 R12 0.04292 -0.10110 0.00760 0.04094 13 R13 -0.01116 -0.03803 0.02524 0.04672 14 R14 0.00321 -0.00223 -0.00901 0.05923 15 R15 0.00236 0.00046 -0.02253 0.06520 16 R16 0.00534 0.11616 0.01228 0.07123 17 R17 0.04432 -0.05703 0.01845 0.07563 18 A1 -0.00928 0.01424 -0.01006 0.08254 19 A2 0.03044 0.01432 -0.00811 0.10737 20 A3 0.00349 0.00211 0.00214 0.13760 21 A4 0.07975 -0.05992 0.02671 0.14087 22 A5 0.03687 -0.00963 -0.00433 0.14897 23 A6 0.02516 -0.05453 -0.01293 0.16403 24 A7 0.00935 0.02252 0.03311 0.18212 25 A8 -0.00716 -0.00498 0.01105 0.20221 26 A9 -0.00203 -0.01801 -0.01575 0.23033 27 A10 0.00986 0.06583 0.02526 0.23692 28 A11 -0.00140 -0.04381 -0.02568 0.29511 29 A12 -0.00835 -0.02247 -0.02565 0.31332 30 A13 0.01538 -0.08858 -0.01572 0.32957 31 A14 -0.02560 0.00526 -0.00564 0.33805 32 A15 -0.00543 0.09725 0.01521 0.34071 33 A16 -0.01048 0.08451 0.01108 0.35786 34 A17 0.07992 -0.19639 -0.00837 0.36123 35 A18 -0.00760 0.00621 -0.00991 0.36288 36 A19 0.03357 0.00409 -0.00234 0.36661 37 A20 0.05910 -0.14971 -0.00705 0.37319 38 A21 -0.01098 -0.05158 -0.00929 0.38822 39 A22 -0.00286 0.04404 0.02165 0.51946 40 A23 -0.03117 0.02893 0.03577 0.55774 41 A24 -0.00206 0.02622 -0.00576 0.61818 42 A25 0.03629 0.01377 0.05781 0.73015 43 A26 -0.02366 -0.05389 0.000001000.00000 44 A27 0.08140 -0.09765 0.000001000.00000 45 A28 -0.02116 0.04568 0.000001000.00000 46 A29 -0.00107 -0.01118 0.000001000.00000 47 A30 -0.00036 -0.00165 0.000001000.00000 48 A31 -0.05256 -0.01224 0.000001000.00000 49 A32 -0.09897 0.10793 0.000001000.00000 50 D1 0.07798 -0.02190 0.000001000.00000 51 D2 0.08240 -0.03533 0.000001000.00000 52 D3 0.17897 -0.12625 0.000001000.00000 53 D4 0.18339 -0.13968 0.000001000.00000 54 D5 0.03919 -0.01877 0.000001000.00000 55 D6 0.04360 -0.03220 0.000001000.00000 56 D7 -0.01231 -0.05822 0.000001000.00000 57 D8 -0.03046 -0.02852 0.000001000.00000 58 D9 -0.01397 -0.02612 0.000001000.00000 59 D10 0.00131 -0.12114 0.000001000.00000 60 D11 -0.01683 -0.09143 0.000001000.00000 61 D12 -0.00034 -0.08903 0.000001000.00000 62 D13 0.00119 -0.05552 0.000001000.00000 63 D14 -0.01696 -0.02581 0.000001000.00000 64 D15 -0.00046 -0.02341 0.000001000.00000 65 D16 -0.11029 0.09471 0.000001000.00000 66 D17 0.01336 0.00568 0.000001000.00000 67 D18 -0.00782 0.00241 0.000001000.00000 68 D19 -0.00426 -0.01318 0.000001000.00000 69 D20 -0.01219 0.01573 0.000001000.00000 70 D21 -0.00864 0.00014 0.000001000.00000 71 D22 -0.09538 -0.01273 0.000001000.00000 72 D23 -0.11732 0.02686 0.000001000.00000 73 D24 -0.19862 0.24971 0.000001000.00000 74 D25 -0.09911 0.00340 0.000001000.00000 75 D26 -0.12105 0.04299 0.000001000.00000 76 D27 -0.20235 0.26583 0.000001000.00000 77 D28 0.11514 -0.02447 0.000001000.00000 78 D29 0.13618 -0.04183 0.000001000.00000 79 D30 0.14178 -0.02220 0.000001000.00000 80 D31 0.14510 -0.02479 0.000001000.00000 81 D32 0.16614 -0.04215 0.000001000.00000 82 D33 0.17174 -0.02252 0.000001000.00000 83 D34 0.12467 0.04749 0.000001000.00000 84 D35 0.14571 0.03013 0.000001000.00000 85 D36 0.15131 0.04976 0.000001000.00000 86 D37 -0.09231 0.07468 0.000001000.00000 87 D38 -0.07725 0.10341 0.000001000.00000 88 D39 0.01631 -0.03208 0.000001000.00000 89 D40 -0.17520 0.23034 0.000001000.00000 90 D41 -0.16013 0.25906 0.000001000.00000 91 D42 -0.06658 0.12358 0.000001000.00000 92 D43 -0.10483 0.02898 0.000001000.00000 93 D44 -0.08977 0.05770 0.000001000.00000 94 D45 0.00378 -0.07778 0.000001000.00000 95 D46 -0.16120 0.11592 0.000001000.00000 96 D47 -0.23987 0.31520 0.000001000.00000 97 D48 -0.19819 0.17015 0.000001000.00000 RFO step: Lambda0=5.567378364D-03 Lambda=-7.08060208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05662179 RMS(Int)= 0.00190888 Iteration 2 RMS(Cart)= 0.00215954 RMS(Int)= 0.00092268 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00092268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58836 0.00933 0.00000 -0.02710 -0.02757 2.56079 R2 3.83564 0.06360 0.00000 0.18114 0.18072 4.01635 R3 2.03149 0.00165 0.00000 0.00804 0.00812 2.03960 R4 2.05469 0.00123 0.00000 0.00043 0.00043 2.05512 R5 2.64421 -0.03062 0.00000 -0.00856 -0.00880 2.63541 R6 2.02751 0.00000 0.00000 0.00219 0.00219 2.02970 R7 2.62464 0.00338 0.00000 -0.03431 -0.03408 2.59056 R8 2.03026 -0.00066 0.00000 -0.00033 -0.00033 2.02993 R9 3.71200 0.02076 0.00000 0.09199 0.09225 3.80424 R10 2.03472 -0.00129 0.00000 -0.00315 -0.00315 2.03156 R11 2.01117 0.00851 0.00000 0.03376 0.03376 2.04493 R12 2.59983 0.01492 0.00000 0.00246 0.00264 2.60247 R13 1.98541 -0.01354 0.00000 -0.04292 -0.04325 1.94216 R14 2.02584 0.00080 0.00000 -0.00078 -0.00078 2.02505 R15 2.03342 -0.00156 0.00000 -0.00524 -0.00524 2.02818 R16 1.99143 0.00645 0.00000 -0.00206 -0.00206 1.98937 R17 5.93911 0.03506 0.00000 0.10987 0.11020 6.04931 A1 1.80867 -0.00649 0.00000 -0.00931 -0.00871 1.79996 A2 2.42067 -0.00644 0.00000 -0.01215 -0.01254 2.40813 A3 1.97560 0.00123 0.00000 0.00133 0.00169 1.97729 A4 0.81886 0.01059 0.00000 -0.00494 -0.00585 0.81301 A5 1.69422 0.00598 0.00000 0.02230 0.02234 1.71657 A6 1.75348 0.01195 0.00000 0.01282 0.01295 1.76643 A7 2.16523 0.00369 0.00000 0.00249 0.00083 2.16606 A8 2.04388 -0.00190 0.00000 0.00096 0.00161 2.04549 A9 2.07332 -0.00184 0.00000 -0.00466 -0.00413 2.06919 A10 2.13630 -0.00076 0.00000 -0.02245 -0.02331 2.11299 A11 2.06399 0.00125 0.00000 0.01149 0.01179 2.07578 A12 2.08238 -0.00053 0.00000 0.01015 0.01037 2.09275 A13 1.87947 0.00845 0.00000 0.02249 0.02095 1.90042 A14 2.07269 0.00176 0.00000 0.03189 0.03201 2.10469 A15 2.11972 -0.00746 0.00000 -0.03342 -0.03358 2.08614 A16 1.95842 -0.01799 0.00000 -0.07761 -0.07672 1.88170 A17 1.30866 0.02383 0.00000 0.01624 0.01768 1.32634 A18 1.96590 -0.00173 0.00000 0.01706 0.01730 1.98321 A19 2.02951 -0.01001 0.00000 -0.04677 -0.04702 1.98250 A20 1.34859 0.02255 0.00000 0.07959 0.08000 1.42859 A21 1.76341 0.00177 0.00000 0.06135 0.06305 1.82646 A22 1.98481 -0.01015 0.00000 0.01971 0.02050 2.00532 A23 2.09992 0.00267 0.00000 -0.01591 -0.01663 2.08329 A24 2.07717 0.00079 0.00000 -0.05449 -0.05894 2.01823 A25 1.86454 -0.00975 0.00000 0.00196 0.00184 1.86637 A26 1.83826 0.00034 0.00000 -0.03226 -0.03278 1.80548 A27 1.20281 0.02941 0.00000 0.00411 0.00473 1.20753 A28 2.13578 -0.00436 0.00000 0.00540 0.00557 2.14135 A29 2.04459 0.00410 0.00000 0.01969 0.01919 2.06377 A30 2.07041 -0.00395 0.00000 -0.01717 -0.01740 2.05301 A31 1.63839 0.00717 0.00000 0.03120 0.03144 1.66982 A32 0.49307 -0.00015 0.00000 -0.00248 -0.00349 0.48959 D1 -0.89014 -0.00530 0.00000 -0.00731 -0.00672 -0.89686 D2 2.20926 -0.00674 0.00000 -0.04154 -0.04085 2.16842 D3 -0.22827 0.01118 0.00000 -0.01785 -0.01747 -0.24574 D4 2.87113 0.00974 0.00000 -0.05207 -0.05159 2.81954 D5 -2.70506 -0.00932 0.00000 -0.02864 -0.02852 -2.73358 D6 0.39434 -0.01076 0.00000 -0.06286 -0.06265 0.33170 D7 1.00871 0.00708 0.00000 -0.01098 -0.01185 0.99686 D8 -2.97902 -0.00422 0.00000 -0.02399 -0.02457 -3.00359 D9 -0.96734 -0.00501 0.00000 -0.03243 -0.03288 -1.00022 D10 -1.54399 0.01948 0.00000 -0.00769 -0.00806 -1.55205 D11 0.75146 0.00819 0.00000 -0.02070 -0.02078 0.73069 D12 2.76314 0.00740 0.00000 -0.02914 -0.02908 2.73406 D13 3.03336 0.00869 0.00000 -0.00459 -0.00497 3.02839 D14 -0.95437 -0.00260 0.00000 -0.01760 -0.01769 -0.97207 D15 1.05731 -0.00340 0.00000 -0.02604 -0.02600 1.03131 D16 -0.39824 -0.01610 0.00000 -0.00151 -0.00137 -0.39962 D17 2.12873 0.00117 0.00000 0.00694 0.00737 2.13611 D18 -0.01700 -0.00247 0.00000 -0.02202 -0.02086 -0.03786 D19 3.09009 -0.00386 0.00000 -0.04908 -0.04843 3.04166 D20 -3.11574 -0.00101 0.00000 0.01261 0.01357 -3.10218 D21 -0.00865 -0.00240 0.00000 -0.01445 -0.01401 -0.02266 D22 0.76950 0.01689 0.00000 0.09571 0.09560 0.86511 D23 3.01868 0.00090 0.00000 0.03402 0.03331 3.05199 D24 -0.67716 -0.01470 0.00000 0.07148 0.07186 -0.60530 D25 -2.33724 0.01826 0.00000 0.12302 0.12342 -2.21382 D26 -0.08806 0.00227 0.00000 0.06133 0.06113 -0.02693 D27 2.49928 -0.01333 0.00000 0.09879 0.09968 2.59896 D28 -0.43325 -0.00177 0.00000 -0.09666 -0.09682 -0.53007 D29 1.49341 -0.00254 0.00000 -0.03671 -0.03950 1.45391 D30 -2.73812 0.00030 0.00000 -0.09412 -0.09315 -2.83127 D31 -2.74583 0.00321 0.00000 -0.09608 -0.09582 -2.84164 D32 -0.81916 0.00244 0.00000 -0.03613 -0.03850 -0.85766 D33 1.23249 0.00529 0.00000 -0.09353 -0.09215 1.14034 D34 1.63987 -0.00561 0.00000 -0.13144 -0.13070 1.50917 D35 -2.71665 -0.00639 0.00000 -0.07150 -0.07338 -2.79003 D36 -0.66500 -0.00354 0.00000 -0.12890 -0.12703 -0.79203 D37 -0.34922 -0.00297 0.00000 0.06292 0.06128 -0.28794 D38 -2.46531 0.00880 0.00000 0.10212 0.10108 -2.36423 D39 0.95103 0.02681 0.00000 0.07185 0.07082 1.02185 D40 -1.86852 -0.02086 0.00000 -0.02170 -0.02238 -1.89090 D41 2.29857 -0.00910 0.00000 0.01751 0.01742 2.31599 D42 -0.56828 0.00891 0.00000 -0.01276 -0.01284 -0.58112 D43 1.78737 -0.00782 0.00000 0.09279 0.09265 1.88002 D44 -0.32872 0.00394 0.00000 0.13199 0.13246 -0.19627 D45 3.08762 0.02195 0.00000 0.10172 0.10219 -3.09338 D46 0.70232 0.01271 0.00000 0.03674 0.03648 0.73880 D47 -2.94632 0.00052 0.00000 -0.06420 -0.06176 -3.00808 D48 2.75470 0.00691 0.00000 0.01761 0.01653 2.77123 Item Value Threshold Converged? Maximum Force 0.063595 0.000450 NO RMS Force 0.012551 0.000300 NO Maximum Displacement 0.269692 0.001800 NO RMS Displacement 0.056967 0.001200 NO Predicted change in Energy=-3.102397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491605 -0.462286 -0.433454 2 6 0 0.760888 0.669578 -0.287629 3 6 0 -0.618356 0.688911 -0.082155 4 6 0 -1.346193 -0.472512 -0.057304 5 6 0 -0.449282 -1.777115 1.186163 6 6 0 0.918258 -1.627255 1.249189 7 1 0 1.368578 -1.522387 -0.272323 8 1 0 2.542017 -0.331070 -0.184217 9 1 0 1.296762 1.600091 -0.262872 10 1 0 -1.101241 1.627897 0.115382 11 1 0 -2.393972 -0.456501 0.182806 12 1 0 -1.061244 -1.294340 -0.701050 13 1 0 -0.975827 -1.243940 1.889537 14 1 0 -0.861840 -2.730312 0.922413 15 1 0 1.594683 -2.459964 1.218391 16 1 0 1.303921 -0.695980 1.552883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355112 0.000000 3 C 2.429115 1.394599 0.000000 4 C 2.862638 2.407740 1.370865 0.000000 5 C 2.849382 3.102077 2.778220 2.013119 0.000000 6 C 2.125363 2.768034 3.081929 2.857987 1.377169 7 H 1.079312 2.274694 2.978911 2.918640 2.344501 8 H 1.087521 2.045583 3.322459 3.892852 3.594003 9 H 2.078572 1.074071 2.128516 3.364990 4.068648 10 H 3.375343 2.132679 1.074195 2.121684 3.628461 11 H 3.934148 3.382677 2.129551 1.075058 2.555889 12 H 2.698325 2.710729 2.124256 1.082130 2.041848 13 H 3.477858 3.379020 2.784110 2.126607 1.027745 14 H 3.538506 3.956855 3.572048 2.508406 1.071612 15 H 2.594212 3.571742 4.062558 3.771753 2.155253 16 H 2.008824 2.355232 2.878615 3.108979 2.092142 6 7 8 9 10 6 C 0.000000 7 H 1.590215 0.000000 8 H 2.524152 1.674502 0.000000 9 H 3.584042 3.123318 2.299180 0.000000 10 H 3.994986 4.021768 4.147366 2.427811 0.000000 11 H 3.671335 3.937009 4.951204 4.248496 2.453654 12 H 2.798694 2.477872 3.765434 3.758978 3.034408 13 H 2.035813 3.201157 4.184378 4.229189 3.377988 14 H 2.119496 2.803791 4.308972 4.981652 4.438761 15 H 1.073268 1.775500 2.719732 4.332083 5.019487 16 H 1.052730 2.004621 2.164153 2.927279 3.640278 11 12 13 14 15 11 H 0.000000 12 H 1.805364 0.000000 13 H 2.354596 2.592484 0.000000 14 H 2.839835 2.176559 1.776970 0.000000 15 H 4.582103 3.478057 2.921759 2.489016 0.000000 16 H 3.950807 3.321484 2.368723 3.037519 1.818809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351358 1.414853 0.511925 2 6 0 1.310018 0.705299 -0.131372 3 6 0 1.315715 -0.685337 -0.236287 4 6 0 0.342588 -1.443803 0.361228 5 6 0 -1.460222 -0.690622 -0.123793 6 6 0 -1.450318 0.670270 -0.334674 7 1 0 -0.640281 1.250056 0.904871 8 1 0 0.274173 2.443645 0.167934 9 1 0 2.070784 1.262127 -0.645965 10 1 0 2.065311 -1.157612 -0.843705 11 1 0 0.306741 -2.507289 0.208064 12 1 0 -0.072906 -1.127861 1.309148 13 1 0 -1.308912 -1.260043 -0.965889 14 1 0 -2.131176 -1.105064 0.601748 15 1 0 -2.202278 1.324125 0.063990 16 1 0 -0.816289 1.053960 -1.082356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6399547 3.9039535 2.3859447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 232.2291805366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992805 0.006287 -0.008141 0.119303 Ang= 13.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724439. 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) = -231.507628721 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059858518 -0.000378496 0.009108976 2 6 -0.028516858 0.005825546 -0.016303881 3 6 0.009682033 0.010458056 -0.008220270 4 6 0.005938624 -0.025071625 -0.022423960 5 6 0.007494418 -0.015439031 0.017866187 6 6 -0.008660876 -0.001331426 0.028990428 7 1 -0.024938456 0.004286877 -0.057917574 8 1 0.003284816 0.006759100 -0.014152494 9 1 -0.000101268 -0.000332780 0.001381146 10 1 0.001027350 -0.001465161 0.006368102 11 1 0.001890214 -0.000893581 0.004120872 12 1 -0.007060526 0.014194616 -0.013443050 13 1 -0.022964204 0.010951115 0.030749437 14 1 -0.001093294 -0.002540158 -0.000348691 15 1 0.000123090 -0.000511290 -0.003676842 16 1 0.004036418 -0.004511763 0.037901613 ------------------------------------------------------------------- Cartesian Forces: Max 0.059858518 RMS 0.018019503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050492126 RMS 0.009720407 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07476 -0.00404 -0.00144 0.00545 0.00811 Eigenvalues --- 0.01111 0.01321 0.01669 0.01986 0.02301 Eigenvalues --- 0.03525 0.04082 0.04542 0.06162 0.06493 Eigenvalues --- 0.07191 0.07621 0.08254 0.10685 0.13723 Eigenvalues --- 0.14113 0.14859 0.16557 0.18075 0.20615 Eigenvalues --- 0.23270 0.24137 0.29162 0.31218 0.33487 Eigenvalues --- 0.33870 0.34016 0.35817 0.36116 0.36418 Eigenvalues --- 0.36661 0.37309 0.38687 0.52187 0.55679 Eigenvalues --- 0.61814 0.729281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D27 D47 D24 D41 1 0.48662 0.27978 0.27504 0.25821 0.25604 R2 D40 A17 D48 D4 1 0.22852 0.21927 -0.20009 0.16537 -0.13943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02322 -0.05275 -0.00164 -0.07476 2 R2 -0.40029 0.22852 0.00043 -0.00404 3 R3 0.00144 -0.06403 -0.00217 -0.00144 4 R4 0.00216 0.01197 0.01016 0.00545 5 R5 -0.02766 0.07213 0.00215 0.00811 6 R6 0.00163 -0.00120 0.00537 0.01111 7 R7 0.01984 -0.08980 0.00213 0.01321 8 R8 0.00162 0.00110 -0.00635 0.01669 9 R9 -0.43457 0.48662 -0.00786 0.01986 10 R10 0.00398 0.00269 0.01211 0.02301 11 R11 0.00262 -0.07105 -0.03536 0.03525 12 R12 0.04037 -0.10723 0.00891 0.04082 13 R13 -0.00710 -0.01741 0.02426 0.04542 14 R14 0.00291 -0.00084 -0.01233 0.06162 15 R15 0.00238 0.00097 0.02646 0.06493 16 R16 0.00488 0.11212 0.00004 0.07191 17 R17 0.02339 -0.01790 0.00735 0.07621 18 A1 -0.01192 0.01092 -0.00505 0.08254 19 A2 0.03145 0.00563 -0.00740 0.10685 20 A3 0.00179 0.00775 0.00119 0.13723 21 A4 0.07934 -0.05826 0.02309 0.14113 22 A5 0.03490 -0.00232 -0.00382 0.14859 23 A6 0.02154 -0.04629 -0.01078 0.16557 24 A7 0.01279 0.01821 0.02917 0.18075 25 A8 -0.00922 -0.00214 0.00332 0.20615 26 A9 -0.00316 -0.01709 0.00321 0.23270 27 A10 0.01302 0.05964 0.01261 0.24137 28 A11 -0.00318 -0.04204 -0.02407 0.29162 29 A12 -0.00949 -0.01867 -0.02167 0.31218 30 A13 0.01752 -0.09255 0.00356 0.33487 31 A14 -0.02627 0.00697 -0.00135 0.33870 32 A15 -0.00599 0.09213 0.01055 0.34016 33 A16 -0.00914 0.08462 0.00167 0.35817 34 A17 0.07861 -0.20009 -0.00504 0.36116 35 A18 -0.00479 0.00191 -0.00019 0.36418 36 A19 0.03504 0.01094 -0.00193 0.36661 37 A20 0.05477 -0.13157 -0.00146 0.37309 38 A21 -0.01638 -0.04474 -0.00334 0.38687 39 A22 -0.00553 0.04218 0.00699 0.52187 40 A23 -0.03028 0.02548 0.02928 0.55679 41 A24 -0.00316 0.02947 -0.00357 0.61814 42 A25 0.03660 0.00931 0.04503 0.72928 43 A26 -0.02195 -0.05682 0.000001000.00000 44 A27 0.07523 -0.09473 0.000001000.00000 45 A28 -0.02070 0.04734 0.000001000.00000 46 A29 -0.00150 -0.00882 0.000001000.00000 47 A30 0.00299 -0.00847 0.000001000.00000 48 A31 -0.05792 -0.00645 0.000001000.00000 49 A32 -0.09975 0.10847 0.000001000.00000 50 D1 0.07506 -0.02616 0.000001000.00000 51 D2 0.08114 -0.04295 0.000001000.00000 52 D3 0.16904 -0.12264 0.000001000.00000 53 D4 0.17513 -0.13943 0.000001000.00000 54 D5 0.04049 -0.03185 0.000001000.00000 55 D6 0.04658 -0.04864 0.000001000.00000 56 D7 -0.00806 -0.06530 0.000001000.00000 57 D8 -0.02496 -0.03794 0.000001000.00000 58 D9 -0.00839 -0.03783 0.000001000.00000 59 D10 0.00095 -0.11765 0.000001000.00000 60 D11 -0.01596 -0.09028 0.000001000.00000 61 D12 0.00062 -0.09018 0.000001000.00000 62 D13 0.00214 -0.05477 0.000001000.00000 63 D14 -0.01477 -0.02741 0.000001000.00000 64 D15 0.00181 -0.02730 0.000001000.00000 65 D16 -0.09873 0.07936 0.000001000.00000 66 D17 0.01509 0.00594 0.000001000.00000 67 D18 -0.00727 -0.00308 0.000001000.00000 68 D19 -0.00120 -0.02366 0.000001000.00000 69 D20 -0.01320 0.01329 0.000001000.00000 70 D21 -0.00714 -0.00730 0.000001000.00000 71 D22 -0.09346 -0.00187 0.000001000.00000 72 D23 -0.11162 0.03571 0.000001000.00000 73 D24 -0.19423 0.25821 0.000001000.00000 74 D25 -0.09981 0.01970 0.000001000.00000 75 D26 -0.11797 0.05728 0.000001000.00000 76 D27 -0.20058 0.27978 0.000001000.00000 77 D28 0.11494 -0.04368 0.000001000.00000 78 D29 0.13281 -0.05171 0.000001000.00000 79 D30 0.14234 -0.04873 0.000001000.00000 80 D31 0.14276 -0.04755 0.000001000.00000 81 D32 0.16064 -0.05558 0.000001000.00000 82 D33 0.17016 -0.05260 0.000001000.00000 83 D34 0.12692 0.01258 0.000001000.00000 84 D35 0.14480 0.00454 0.000001000.00000 85 D36 0.15432 0.00753 0.000001000.00000 86 D37 -0.08846 0.08680 0.000001000.00000 87 D38 -0.07662 0.12357 0.000001000.00000 88 D39 0.01502 -0.01905 0.000001000.00000 89 D40 -0.16799 0.21927 0.000001000.00000 90 D41 -0.15615 0.25604 0.000001000.00000 91 D42 -0.06450 0.11341 0.000001000.00000 92 D43 -0.10579 0.05517 0.000001000.00000 93 D44 -0.09395 0.09194 0.000001000.00000 94 D45 -0.00231 -0.05069 0.000001000.00000 95 D46 -0.15937 0.11896 0.000001000.00000 96 D47 -0.22922 0.27504 0.000001000.00000 97 D48 -0.19413 0.16537 0.000001000.00000 RFO step: Lambda0=3.591596858D-05 Lambda=-5.10160789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.05356032 RMS(Int)= 0.00366365 Iteration 2 RMS(Cart)= 0.00318377 RMS(Int)= 0.00176520 Iteration 3 RMS(Cart)= 0.00002054 RMS(Int)= 0.00176512 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00176512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56079 0.01205 0.00000 0.00841 0.00871 2.56950 R2 4.01635 0.05049 0.00000 0.13943 0.13945 4.15580 R3 2.03960 -0.00290 0.00000 -0.01543 -0.01582 2.02378 R4 2.05512 0.00074 0.00000 -0.00148 -0.00148 2.05364 R5 2.63541 -0.01143 0.00000 0.01607 0.01668 2.65209 R6 2.02970 -0.00031 0.00000 -0.00165 -0.00165 2.02805 R7 2.59056 0.00744 0.00000 0.00716 0.00751 2.59807 R8 2.02993 -0.00057 0.00000 -0.00164 -0.00164 2.02830 R9 3.80424 0.01711 0.00000 -0.00014 0.00025 3.80449 R10 2.03156 -0.00094 0.00000 -0.00667 -0.00667 2.02489 R11 2.04493 -0.00464 0.00000 0.00479 0.00479 2.04972 R12 2.60247 0.00164 0.00000 0.00774 0.00714 2.60961 R13 1.94216 0.01094 0.00000 0.07223 0.07269 2.01485 R14 2.02505 0.00277 0.00000 0.00247 0.00247 2.02752 R15 2.02818 0.00058 0.00000 -0.00197 -0.00197 2.02621 R16 1.98937 0.00842 0.00000 0.01132 0.01132 2.00069 R17 6.04931 0.03124 0.00000 0.05480 0.05424 6.10355 A1 1.79996 -0.00521 0.00000 0.00201 0.00287 1.80283 A2 2.40813 -0.00852 0.00000 -0.05022 -0.04968 2.35845 A3 1.97729 0.00257 0.00000 0.01560 0.01607 1.99336 A4 0.81301 0.00569 0.00000 -0.03729 -0.03720 0.77582 A5 1.71657 0.00634 0.00000 0.00568 0.00548 1.72204 A6 1.76643 0.01121 0.00000 0.02764 0.02721 1.79364 A7 2.16606 0.00042 0.00000 -0.01421 -0.01504 2.15102 A8 2.04549 -0.00033 0.00000 0.01305 0.01347 2.05896 A9 2.06919 -0.00016 0.00000 0.00244 0.00274 2.07193 A10 2.11299 0.00083 0.00000 -0.02849 -0.02975 2.08324 A11 2.07578 -0.00008 0.00000 0.01271 0.01263 2.08841 A12 2.09275 -0.00084 0.00000 0.01221 0.01161 2.10436 A13 1.90042 -0.00004 0.00000 0.05447 0.05632 1.95675 A14 2.10469 0.00076 0.00000 0.01902 0.01856 2.12326 A15 2.08614 -0.00400 0.00000 -0.12802 -0.13537 1.95077 A16 1.88170 -0.00812 0.00000 -0.07492 -0.07508 1.80663 A17 1.32634 0.01872 0.00000 0.12150 0.12989 1.45622 A18 1.98321 -0.00114 0.00000 0.05730 0.05912 2.04233 A19 1.98250 0.00198 0.00000 -0.02442 -0.02498 1.95751 A20 1.42859 0.01368 0.00000 0.03945 0.03856 1.46715 A21 1.82646 -0.00542 0.00000 -0.04568 -0.04542 1.78104 A22 2.00532 -0.01015 0.00000 -0.00780 -0.00704 1.99828 A23 2.08329 0.00104 0.00000 0.01801 0.01691 2.10021 A24 2.01823 0.00358 0.00000 0.01388 0.01393 2.03216 A25 1.86637 -0.00891 0.00000 -0.00147 -0.00229 1.86408 A26 1.80548 0.00059 0.00000 -0.01691 -0.01671 1.78877 A27 1.20753 0.02272 0.00000 0.02066 0.02135 1.22889 A28 2.14135 -0.00376 0.00000 0.02167 0.02226 2.16362 A29 2.06377 0.00341 0.00000 -0.02703 -0.02773 2.03604 A30 2.05301 -0.00221 0.00000 0.00346 0.00360 2.05660 A31 1.66982 0.00589 0.00000 0.05018 0.04970 1.71952 A32 0.48959 -0.00010 0.00000 0.02374 0.02411 0.51369 D1 -0.89686 -0.00301 0.00000 -0.02864 -0.02904 -0.92590 D2 2.16842 -0.00418 0.00000 -0.00852 -0.00770 2.16071 D3 -0.24574 0.00864 0.00000 -0.04032 -0.04054 -0.28628 D4 2.81954 0.00746 0.00000 -0.02020 -0.01920 2.80033 D5 -2.73358 -0.00855 0.00000 -0.04177 -0.04274 -2.77632 D6 0.33170 -0.00972 0.00000 -0.02165 -0.02141 0.31029 D7 0.99686 0.00417 0.00000 -0.01803 -0.01928 0.97758 D8 -3.00359 -0.00513 0.00000 -0.00328 -0.00418 -3.00777 D9 -1.00022 -0.00569 0.00000 0.00747 0.00640 -0.99381 D10 -1.55205 0.01720 0.00000 0.03294 0.03320 -1.51884 D11 0.73069 0.00790 0.00000 0.04769 0.04830 0.77899 D12 2.73406 0.00734 0.00000 0.05843 0.05889 2.79295 D13 3.02839 0.00756 0.00000 0.00103 0.00055 3.02893 D14 -0.97207 -0.00174 0.00000 0.01578 0.01565 -0.95642 D15 1.03131 -0.00230 0.00000 0.02652 0.02623 1.05754 D16 -0.39962 -0.01403 0.00000 -0.01292 -0.01376 -0.41338 D17 2.13611 0.00073 0.00000 -0.01075 -0.01088 2.12523 D18 -0.03786 -0.00233 0.00000 0.06181 0.06378 0.02592 D19 3.04166 -0.00397 0.00000 -0.00413 -0.00182 3.03984 D20 -3.10218 -0.00114 0.00000 0.04102 0.04187 -3.06031 D21 -0.02266 -0.00277 0.00000 -0.02493 -0.02373 -0.04639 D22 0.86511 0.01068 0.00000 0.01376 0.01272 0.87783 D23 3.05199 -0.00035 0.00000 -0.02497 -0.02485 3.02714 D24 -0.60530 -0.01032 0.00000 -0.12258 -0.11707 -0.72237 D25 -2.21382 0.01231 0.00000 0.08034 0.07892 -2.13490 D26 -0.02693 0.00127 0.00000 0.04161 0.04134 0.01441 D27 2.59896 -0.00869 0.00000 -0.05600 -0.05087 2.54809 D28 -0.53007 -0.00169 0.00000 -0.06790 -0.06934 -0.59940 D29 1.45391 -0.00704 0.00000 -0.06094 -0.06259 1.39132 D30 -2.83127 -0.00009 0.00000 -0.03607 -0.03926 -2.87053 D31 -2.84164 0.00351 0.00000 -0.07653 -0.07662 -2.91826 D32 -0.85766 -0.00183 0.00000 -0.06957 -0.06987 -0.92754 D33 1.14034 0.00512 0.00000 -0.04471 -0.04654 1.09380 D34 1.50917 -0.00113 0.00000 -0.17844 -0.17355 1.33562 D35 -2.79003 -0.00647 0.00000 -0.17148 -0.16681 -2.95685 D36 -0.79203 0.00048 0.00000 -0.14662 -0.14348 -0.93551 D37 -0.28794 -0.00146 0.00000 0.05705 0.05644 -0.23150 D38 -2.36423 0.00842 0.00000 0.06648 0.06605 -2.29818 D39 1.02185 0.02099 0.00000 0.07543 0.07478 1.09662 D40 -1.89090 -0.01412 0.00000 0.02525 0.02580 -1.86510 D41 2.31599 -0.00424 0.00000 0.03468 0.03541 2.35140 D42 -0.58112 0.00833 0.00000 0.04363 0.04414 -0.53698 D43 1.88002 -0.00652 0.00000 -0.01734 -0.01788 1.86214 D44 -0.19627 0.00336 0.00000 -0.00791 -0.00827 -0.20454 D45 -3.09338 0.01593 0.00000 0.00104 0.00046 -3.09292 D46 0.73880 0.01254 0.00000 0.03483 0.03384 0.77264 D47 -3.00808 0.00454 0.00000 0.07771 0.07724 -2.93084 D48 2.77123 0.00810 0.00000 0.04663 0.04517 2.81641 Item Value Threshold Converged? Maximum Force 0.050492 0.000450 NO RMS Force 0.009720 0.000300 NO Maximum Displacement 0.218218 0.001800 NO RMS Displacement 0.054097 0.001200 NO Predicted change in Energy=-2.134294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486529 -0.446499 -0.462770 2 6 0 0.761657 0.692188 -0.299069 3 6 0 -0.628998 0.698498 -0.110256 4 6 0 -1.307284 -0.496127 -0.055645 5 6 0 -0.464449 -1.787710 1.238427 6 6 0 0.910718 -1.666603 1.273915 7 1 0 1.314266 -1.488209 -0.283666 8 1 0 2.544926 -0.336656 -0.242022 9 1 0 1.290909 1.625168 -0.264493 10 1 0 -1.131328 1.621882 0.106675 11 1 0 -2.349456 -0.540343 0.189496 12 1 0 -0.945767 -1.198358 -0.799066 13 1 0 -0.977974 -1.212829 1.975047 14 1 0 -0.919408 -2.717243 0.955352 15 1 0 1.587019 -2.496103 1.208997 16 1 0 1.297402 -0.738240 1.604839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359723 0.000000 3 C 2.431200 1.403428 0.000000 4 C 2.823757 2.398304 1.374839 0.000000 5 C 2.915345 3.164984 2.833241 2.013251 0.000000 6 C 2.199156 2.839084 3.143304 2.838535 1.380946 7 H 1.070941 2.249389 2.930535 2.812250 2.360148 8 H 1.086738 2.059569 3.341062 3.860011 3.654261 9 H 2.090307 1.073198 2.137416 3.360671 4.121624 10 H 3.384619 2.147638 1.073329 2.131495 3.653890 11 H 3.892177 3.381842 2.141158 1.071528 2.491874 12 H 2.567967 2.596047 2.042759 1.084665 2.174944 13 H 3.550210 3.439042 2.850166 2.178490 1.066211 14 H 3.599428 4.002971 3.589867 2.471016 1.072917 15 H 2.646844 3.622249 4.105683 3.738477 2.170532 16 H 2.096637 2.440904 2.952419 3.098421 2.083210 6 7 8 9 10 6 C 0.000000 7 H 1.618869 0.000000 8 H 2.595662 1.685922 0.000000 9 H 3.653355 3.113524 2.328479 0.000000 10 H 4.043086 3.975672 4.179989 2.450512 0.000000 11 H 3.615684 3.813817 4.917588 4.260023 2.483126 12 H 2.821887 2.336109 3.638374 3.641536 2.967921 13 H 2.065104 3.229859 4.253692 4.268207 3.398517 14 H 2.134172 2.834606 4.370642 5.022953 4.426418 15 H 1.072225 1.821617 2.772410 4.386767 5.055920 16 H 1.058722 2.032040 2.264615 3.013327 3.703161 11 12 13 14 15 11 H 0.000000 12 H 1.838636 0.000000 13 H 2.349765 2.774338 0.000000 14 H 2.714861 2.320710 1.818370 0.000000 15 H 4.512230 3.483026 2.968638 2.528915 0.000000 16 H 3.916878 3.319981 2.353640 3.041797 1.825007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502913 1.383130 0.506515 2 6 0 1.387119 0.598243 -0.165034 3 6 0 1.278307 -0.799324 -0.232668 4 6 0 0.216575 -1.423161 0.378670 5 6 0 -1.545405 -0.591759 -0.128654 6 6 0 -1.442530 0.772380 -0.317209 7 1 0 -0.485156 1.250227 0.897629 8 1 0 0.497109 2.421878 0.187190 9 1 0 2.176679 1.080826 -0.708598 10 1 0 1.953197 -1.355058 -0.855337 11 1 0 0.039843 -2.473799 0.264220 12 1 0 -0.000115 -0.989920 1.349158 13 1 0 -1.436415 -1.170324 -1.017580 14 1 0 -2.203569 -0.987054 0.620820 15 1 0 -2.112679 1.489107 0.115074 16 1 0 -0.810774 1.097058 -1.102296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6864978 3.7451175 2.3480200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 230.7151065845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 0.005196 -0.006752 0.039924 Ang= 4.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724286. 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) = -231.524841331 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051569325 0.010270395 0.015355046 2 6 -0.027785875 -0.000111262 -0.017684778 3 6 0.011985023 0.010038147 0.007107721 4 6 0.013044810 -0.017612125 -0.031380394 5 6 -0.002040469 0.004749216 0.023347051 6 6 -0.011336931 0.003586077 0.028284406 7 1 -0.025071089 -0.001805554 -0.050727605 8 1 0.002163770 0.006253527 -0.013540852 9 1 0.000349238 0.000044252 0.000127003 10 1 0.002055530 -0.000057810 0.006544862 11 1 -0.000534938 -0.000432602 -0.000743305 12 1 -0.012701330 -0.000414533 -0.000085121 13 1 -0.006639357 -0.005032199 0.006448086 14 1 -0.000225095 -0.001568026 0.001884866 15 1 -0.000477148 -0.000913589 -0.004878850 16 1 0.005644536 -0.006993913 0.029941862 ------------------------------------------------------------------- Cartesian Forces: Max 0.051569325 RMS 0.015890158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041830024 RMS 0.007941602 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07454 -0.00434 0.00298 0.00758 0.00911 Eigenvalues --- 0.01123 0.01319 0.01837 0.02191 0.02776 Eigenvalues --- 0.03811 0.04311 0.04469 0.06116 0.06534 Eigenvalues --- 0.07177 0.07894 0.08230 0.10946 0.13665 Eigenvalues --- 0.14421 0.14855 0.16661 0.18032 0.20820 Eigenvalues --- 0.23307 0.24343 0.29258 0.31093 0.33649 Eigenvalues --- 0.33934 0.33988 0.35830 0.36115 0.36370 Eigenvalues --- 0.36659 0.37295 0.38894 0.52334 0.56108 Eigenvalues --- 0.61793 0.730311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D41 D27 R2 1 0.47703 0.28185 0.26415 0.26206 0.24983 D24 D40 A17 D48 D4 1 0.22770 0.22537 -0.19833 0.16893 -0.14172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02506 -0.05533 0.00489 -0.07454 2 R2 -0.41709 0.24983 -0.00432 -0.00434 3 R3 0.00457 -0.06140 0.01088 0.00298 4 R4 0.00217 0.01136 0.00066 0.00758 5 R5 -0.02565 0.07225 -0.00400 0.00911 6 R6 0.00160 -0.00137 0.00299 0.01123 7 R7 0.01829 -0.08623 0.00122 0.01319 8 R8 0.00159 0.00097 -0.00680 0.01837 9 R9 -0.44337 0.47703 -0.00962 0.02191 10 R10 0.00416 0.00154 0.01526 0.02776 11 R11 0.00227 -0.06688 -0.01801 0.03811 12 R12 0.04001 -0.10692 0.02233 0.04311 13 R13 -0.01199 -0.01398 -0.00036 0.04469 14 R14 0.00258 -0.00093 -0.01012 0.06116 15 R15 0.00230 0.00055 -0.01637 0.06534 16 R16 0.00396 0.11273 -0.00077 0.07177 17 R17 0.01489 -0.01911 0.00551 0.07894 18 A1 -0.01157 0.00446 -0.00401 0.08230 19 A2 0.03351 -0.00455 -0.00205 0.10946 20 A3 0.00067 0.01093 -0.00043 0.13665 21 A4 0.07780 -0.06057 0.01074 0.14421 22 A5 0.03441 -0.00347 -0.00447 0.14855 23 A6 0.01944 -0.04232 -0.00595 0.16661 24 A7 0.01560 0.01162 0.01973 0.18032 25 A8 -0.01088 0.00229 0.00085 0.20820 26 A9 -0.00447 -0.01449 0.00241 0.23307 27 A10 0.01357 0.05528 0.01144 0.24343 28 A11 -0.00352 -0.04143 -0.02453 0.29258 29 A12 -0.00879 -0.01736 -0.01500 0.31093 30 A13 0.01831 -0.09264 0.00316 0.33649 31 A14 -0.02747 0.01249 -0.00682 0.33934 32 A15 -0.00931 0.09623 0.00629 0.33988 33 A16 -0.00606 0.07620 -0.00228 0.35830 34 A17 0.07451 -0.19833 -0.00423 0.36115 35 A18 -0.00801 0.00889 0.00128 0.36370 36 A19 0.03389 0.00906 -0.00127 0.36659 37 A20 0.05953 -0.13241 0.00071 0.37295 38 A21 -0.01597 -0.05198 -0.00948 0.38894 39 A22 -0.01183 0.04879 0.00990 0.52334 40 A23 -0.02692 0.02262 0.03297 0.56108 41 A24 -0.00075 0.02621 -0.00123 0.61793 42 A25 0.03882 0.00906 0.03728 0.73031 43 A26 -0.02155 -0.05883 0.000001000.00000 44 A27 0.07162 -0.09300 0.000001000.00000 45 A28 -0.02106 0.04952 0.000001000.00000 46 A29 -0.00204 -0.01004 0.000001000.00000 47 A30 0.00365 -0.00830 0.000001000.00000 48 A31 -0.06063 -0.00051 0.000001000.00000 49 A32 -0.10146 0.11208 0.000001000.00000 50 D1 0.07578 -0.03567 0.000001000.00000 51 D2 0.08094 -0.04866 0.000001000.00000 52 D3 0.16094 -0.12874 0.000001000.00000 53 D4 0.16610 -0.14172 0.000001000.00000 54 D5 0.04185 -0.03814 0.000001000.00000 55 D6 0.04701 -0.05113 0.000001000.00000 56 D7 -0.00651 -0.06369 0.000001000.00000 57 D8 -0.02254 -0.03512 0.000001000.00000 58 D9 -0.00697 -0.03406 0.000001000.00000 59 D10 -0.00537 -0.10792 0.000001000.00000 60 D11 -0.02140 -0.07935 0.000001000.00000 61 D12 -0.00583 -0.07829 0.000001000.00000 62 D13 0.00270 -0.05188 0.000001000.00000 63 D14 -0.01333 -0.02331 0.000001000.00000 64 D15 0.00224 -0.02225 0.000001000.00000 65 D16 -0.09165 0.08089 0.000001000.00000 66 D17 0.01303 0.00909 0.000001000.00000 67 D18 -0.01162 0.00772 0.000001000.00000 68 D19 -0.00108 -0.02461 0.000001000.00000 69 D20 -0.01663 0.02029 0.000001000.00000 70 D21 -0.00609 -0.01203 0.000001000.00000 71 D22 -0.09074 0.00072 0.000001000.00000 72 D23 -0.10571 0.03124 0.000001000.00000 73 D24 -0.18045 0.22770 0.000001000.00000 74 D25 -0.10179 0.03508 0.000001000.00000 75 D26 -0.11676 0.06560 0.000001000.00000 76 D27 -0.19151 0.26206 0.000001000.00000 77 D28 0.11743 -0.05801 0.000001000.00000 78 D29 0.13072 -0.05752 0.000001000.00000 79 D30 0.14127 -0.05480 0.000001000.00000 80 D31 0.14464 -0.06805 0.000001000.00000 81 D32 0.15794 -0.06756 0.000001000.00000 82 D33 0.16848 -0.06484 0.000001000.00000 83 D34 0.13709 -0.03458 0.000001000.00000 84 D35 0.15038 -0.03408 0.000001000.00000 85 D36 0.16092 -0.03137 0.000001000.00000 86 D37 -0.08503 0.09447 0.000001000.00000 87 D38 -0.07607 0.13324 0.000001000.00000 88 D39 0.01301 -0.00890 0.000001000.00000 89 D40 -0.16659 0.22537 0.000001000.00000 90 D41 -0.15764 0.26415 0.000001000.00000 91 D42 -0.06855 0.12200 0.000001000.00000 92 D43 -0.09847 0.04757 0.000001000.00000 93 D44 -0.08952 0.08634 0.000001000.00000 94 D45 -0.00043 -0.05580 0.000001000.00000 95 D46 -0.15150 0.11295 0.000001000.00000 96 D47 -0.22584 0.28185 0.000001000.00000 97 D48 -0.18663 0.16893 0.000001000.00000 RFO step: Lambda0=3.191275334D-04 Lambda=-3.54193994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.05424066 RMS(Int)= 0.00266262 Iteration 2 RMS(Cart)= 0.00204525 RMS(Int)= 0.00137404 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00137403 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56950 0.00511 0.00000 -0.00192 -0.00168 2.56782 R2 4.15580 0.04183 0.00000 0.13406 0.13475 4.29055 R3 2.02378 0.00274 0.00000 0.02877 0.02826 2.05204 R4 2.05364 -0.00001 0.00000 -0.00722 -0.00722 2.04642 R5 2.65209 -0.01209 0.00000 0.00008 0.00048 2.65257 R6 2.02805 0.00021 0.00000 -0.00036 -0.00036 2.02769 R7 2.59807 0.01000 0.00000 0.00626 0.00648 2.60455 R8 2.02830 0.00031 0.00000 0.00056 0.00056 2.02885 R9 3.80449 0.00924 0.00000 -0.02319 -0.02288 3.78162 R10 2.02489 0.00037 0.00000 0.00106 0.00106 2.02595 R11 2.04972 -0.00391 0.00000 -0.00837 -0.00837 2.04135 R12 2.60961 0.00056 0.00000 -0.01251 -0.01341 2.59620 R13 2.01485 -0.01284 0.00000 0.02924 0.02991 2.04475 R14 2.02752 0.00096 0.00000 0.00080 0.00080 2.02832 R15 2.02621 0.00070 0.00000 -0.00183 -0.00183 2.02438 R16 2.00069 0.00529 0.00000 -0.03509 -0.03509 1.96560 R17 6.10355 0.02015 0.00000 0.18160 0.18091 6.28446 A1 1.80283 -0.00895 0.00000 -0.03379 -0.03416 1.76867 A2 2.35845 -0.00688 0.00000 -0.03002 -0.03126 2.32719 A3 1.99336 0.00293 0.00000 0.02092 0.02129 2.01465 A4 0.77582 0.01049 0.00000 0.03763 0.03886 0.81468 A5 1.72204 0.00722 0.00000 0.04055 0.04050 1.76254 A6 1.79364 0.00981 0.00000 0.03935 0.03926 1.83290 A7 2.15102 0.00213 0.00000 -0.00487 -0.00592 2.14510 A8 2.05896 -0.00139 0.00000 0.00869 0.00843 2.06739 A9 2.07193 -0.00074 0.00000 -0.00100 -0.00125 2.07068 A10 2.08324 0.00337 0.00000 0.00095 0.00027 2.08350 A11 2.08841 -0.00235 0.00000 -0.00395 -0.00364 2.08478 A12 2.10436 -0.00090 0.00000 0.00133 0.00155 2.10591 A13 1.95675 -0.00570 0.00000 -0.00260 -0.00375 1.95300 A14 2.12326 -0.00020 0.00000 0.00551 0.00556 2.12882 A15 1.95077 0.00481 0.00000 0.00223 0.00198 1.95274 A16 1.80663 -0.00228 0.00000 0.03137 0.03161 1.83824 A17 1.45622 0.00985 0.00000 -0.00280 -0.00251 1.45371 A18 2.04233 -0.00479 0.00000 -0.02915 -0.02925 2.01308 A19 1.95751 0.00210 0.00000 0.00431 0.00367 1.96118 A20 1.46715 0.01189 0.00000 0.13044 0.13109 1.59824 A21 1.78104 -0.00529 0.00000 0.04261 0.04466 1.82570 A22 1.99828 -0.00804 0.00000 -0.03105 -0.03447 1.96381 A23 2.10021 0.00167 0.00000 -0.02621 -0.02959 2.07062 A24 2.03216 0.00187 0.00000 -0.04207 -0.05093 1.98123 A25 1.86408 -0.00496 0.00000 -0.00186 -0.00353 1.86055 A26 1.78877 -0.00002 0.00000 0.00541 0.00642 1.79519 A27 1.22889 0.01686 0.00000 0.01993 0.02022 1.24910 A28 2.16362 -0.00402 0.00000 0.01408 0.01405 2.17767 A29 2.03604 0.00406 0.00000 0.00235 0.00228 2.03832 A30 2.05660 -0.00220 0.00000 -0.02389 -0.02411 2.03250 A31 1.71952 0.00056 0.00000 -0.01177 -0.01393 1.70559 A32 0.51369 0.00080 0.00000 -0.01660 -0.01507 0.49862 D1 -0.92590 -0.00313 0.00000 -0.04220 -0.04213 -0.96803 D2 2.16071 -0.00324 0.00000 0.01853 0.01846 2.17917 D3 -0.28628 0.00914 0.00000 0.00462 0.00562 -0.28065 D4 2.80033 0.00903 0.00000 0.06535 0.06621 2.86654 D5 -2.77632 -0.00781 0.00000 -0.07893 -0.07828 -2.85460 D6 0.31029 -0.00791 0.00000 -0.01820 -0.01769 0.29260 D7 0.97758 0.00312 0.00000 -0.03356 -0.03323 0.94436 D8 -3.00777 -0.00447 0.00000 -0.01464 -0.01460 -3.02237 D9 -0.99381 -0.00552 0.00000 -0.04010 -0.04016 -1.03397 D10 -1.51884 0.01269 0.00000 0.00762 0.00877 -1.51008 D11 0.77899 0.00510 0.00000 0.02655 0.02739 0.80638 D12 2.79295 0.00405 0.00000 0.00108 0.00183 2.79478 D13 3.02893 0.00612 0.00000 -0.00713 -0.00734 3.02160 D14 -0.95642 -0.00147 0.00000 0.01179 0.01129 -0.94513 D15 1.05754 -0.00253 0.00000 -0.01367 -0.01427 1.04327 D16 -0.41338 -0.01317 0.00000 -0.08367 -0.08226 -0.49564 D17 2.12523 0.00151 0.00000 -0.00791 -0.00602 2.11921 D18 0.02592 -0.00157 0.00000 0.06567 0.06602 0.09193 D19 3.03984 -0.00055 0.00000 0.05095 0.05099 3.09082 D20 -3.06031 -0.00144 0.00000 0.00422 0.00503 -3.05528 D21 -0.04639 -0.00043 0.00000 -0.01050 -0.01000 -0.05639 D22 0.87783 0.01125 0.00000 0.02327 0.02305 0.90088 D23 3.02714 0.00201 0.00000 0.07175 0.07145 3.09859 D24 -0.72237 0.00020 0.00000 0.02665 0.02667 -0.69570 D25 -2.13490 0.01033 0.00000 0.03853 0.03865 -2.09624 D26 0.01441 0.00109 0.00000 0.08700 0.08706 0.10147 D27 2.54809 -0.00072 0.00000 0.04190 0.04228 2.59037 D28 -0.59940 -0.00327 0.00000 -0.08502 -0.08588 -0.68528 D29 1.39132 -0.00708 0.00000 -0.06621 -0.06620 1.32512 D30 -2.87053 -0.00288 0.00000 -0.08539 -0.08369 -2.95422 D31 -2.91826 0.00278 0.00000 -0.11467 -0.11582 -3.03408 D32 -0.92754 -0.00103 0.00000 -0.09586 -0.09615 -1.02368 D33 1.09380 0.00316 0.00000 -0.11504 -0.11364 0.98016 D34 1.33562 0.00560 0.00000 -0.08379 -0.08483 1.25079 D35 -2.95685 0.00179 0.00000 -0.06497 -0.06515 -3.02200 D36 -0.93551 0.00599 0.00000 -0.08416 -0.08264 -1.01815 D37 -0.23150 0.00047 0.00000 0.07427 0.07438 -0.15712 D38 -2.29818 0.00795 0.00000 0.05846 0.05857 -2.23962 D39 1.09662 0.01816 0.00000 0.09649 0.09619 1.19282 D40 -1.86510 -0.01108 0.00000 -0.06850 -0.06695 -1.93205 D41 2.35140 -0.00360 0.00000 -0.08430 -0.08277 2.26864 D42 -0.53698 0.00661 0.00000 -0.04627 -0.04514 -0.58212 D43 1.86214 -0.00374 0.00000 0.11719 0.11650 1.97864 D44 -0.20454 0.00374 0.00000 0.10139 0.10068 -0.10385 D45 -3.09292 0.01395 0.00000 0.13942 0.13831 -2.95461 D46 0.77264 0.00968 0.00000 -0.00405 -0.00746 0.76518 D47 -2.93084 0.00274 0.00000 -0.17679 -0.17400 -3.10484 D48 2.81641 0.01007 0.00000 -0.03139 -0.03364 2.78276 Item Value Threshold Converged? Maximum Force 0.041830 0.000450 NO RMS Force 0.007942 0.000300 NO Maximum Displacement 0.221323 0.001800 NO RMS Displacement 0.054499 0.001200 NO Predicted change in Energy=-1.715688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500025 -0.407205 -0.489393 2 6 0 0.767989 0.716813 -0.272284 3 6 0 -0.627300 0.700521 -0.119884 4 6 0 -1.289132 -0.507828 -0.081254 5 6 0 -0.485621 -1.756338 1.260452 6 6 0 0.886390 -1.688513 1.281679 7 1 0 1.291434 -1.466492 -0.372910 8 1 0 2.564346 -0.309948 -0.314830 9 1 0 1.280090 1.658295 -0.220289 10 1 0 -1.145387 1.615672 0.096339 11 1 0 -2.348314 -0.570292 0.072377 12 1 0 -0.882700 -1.212414 -0.792083 13 1 0 -0.939985 -1.215494 2.080113 14 1 0 -0.950858 -2.702999 1.061833 15 1 0 1.541096 -2.532792 1.203296 16 1 0 1.306686 -0.808170 1.642600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358833 0.000000 3 C 2.426748 1.403682 0.000000 4 C 2.820655 2.401663 1.378268 0.000000 5 C 2.970674 3.168168 2.821623 2.001145 0.000000 6 C 2.270461 2.866079 3.156441 2.825686 1.373851 7 H 1.085894 2.247430 2.905428 2.768288 2.431009 8 H 1.082917 2.069527 3.353454 3.865618 3.725031 9 H 2.094536 1.073005 2.136714 3.363380 4.119472 10 H 3.381319 2.145889 1.073624 2.135757 3.627796 11 H 3.892543 3.389214 2.147981 1.072087 2.507558 12 H 2.533251 2.591695 2.043625 1.080234 2.160190 13 H 3.634466 3.490668 2.934088 2.300914 1.082037 14 H 3.699162 4.053322 3.617333 2.497970 1.073342 15 H 2.717535 3.651706 4.111820 3.709547 2.171113 16 H 2.177968 2.506501 3.020397 3.130519 2.063353 6 7 8 9 10 6 C 0.000000 7 H 1.717853 0.000000 8 H 2.695333 1.720835 0.000000 9 H 3.689449 3.128533 2.352070 0.000000 10 H 4.055958 3.957023 4.199904 2.446428 0.000000 11 H 3.629895 3.774814 4.934768 4.268205 2.495205 12 H 2.767100 2.228704 3.595044 3.639448 2.975966 13 H 2.048632 3.325591 4.340058 4.298750 3.463099 14 H 2.110212 2.935185 4.469737 5.063779 4.429554 15 H 1.071257 1.919310 2.879719 4.433952 5.064810 16 H 1.040152 2.120354 2.379383 3.091038 3.778703 11 12 13 14 15 11 H 0.000000 12 H 1.818690 0.000000 13 H 2.535879 2.872769 0.000000 14 H 2.735022 2.379809 1.802688 0.000000 15 H 4.500877 3.405837 2.942762 2.501763 0.000000 16 H 3.985124 3.299168 2.324837 3.004027 1.795065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642782 1.356781 0.505487 2 6 0 1.424152 0.507217 -0.211541 3 6 0 1.219524 -0.881280 -0.234484 4 6 0 0.121804 -1.413588 0.406829 5 6 0 -1.575939 -0.508754 -0.144100 6 6 0 -1.420397 0.847992 -0.294150 7 1 0 -0.333237 1.258102 0.971122 8 1 0 0.718498 2.401662 0.231260 9 1 0 2.236156 0.916901 -0.780882 10 1 0 1.841230 -1.496228 -0.857371 11 1 0 -0.095894 -2.463072 0.383118 12 1 0 -0.071133 -0.922557 1.349469 13 1 0 -1.582694 -1.032318 -1.091010 14 1 0 -2.311808 -0.868585 0.549499 15 1 0 -2.043323 1.588816 0.164906 16 1 0 -0.829358 1.167078 -1.088363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6801714 3.6679329 2.3323767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.8221447488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 0.002251 -0.005447 0.032904 Ang= 3.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724230. 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) = -231.539101817 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041568202 -0.006640335 0.023776293 2 6 -0.026487319 -0.000867622 -0.023167454 3 6 0.008609528 0.008179419 0.011715867 4 6 0.012597818 -0.016406521 -0.027696707 5 6 -0.010350158 0.001130818 0.037564699 6 6 -0.001653676 -0.005059730 0.016078523 7 1 -0.020286189 0.011456583 -0.042916460 8 1 0.001857096 0.005071760 -0.010101382 9 1 0.000997908 -0.000201725 0.000879666 10 1 0.001384731 -0.000502458 0.005920080 11 1 0.000126905 0.000605851 0.002982995 12 1 -0.011111482 -0.001372577 -0.003533293 13 1 -0.006050225 -0.001527345 -0.008102609 14 1 -0.002254113 -0.000353544 -0.004607025 15 1 -0.001350576 -0.002188119 -0.008353504 16 1 0.012401550 0.008675544 0.029560312 ------------------------------------------------------------------- Cartesian Forces: Max 0.042916460 RMS 0.015047335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026470704 RMS 0.006888994 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07456 0.00021 0.00712 0.00747 0.00973 Eigenvalues --- 0.01143 0.01351 0.02054 0.02291 0.03176 Eigenvalues --- 0.03587 0.04125 0.04843 0.05992 0.06469 Eigenvalues --- 0.07169 0.07873 0.08220 0.10888 0.13575 Eigenvalues --- 0.14274 0.14871 0.16462 0.18113 0.20814 Eigenvalues --- 0.23311 0.24320 0.29234 0.31044 0.33672 Eigenvalues --- 0.33854 0.34052 0.35880 0.36112 0.36261 Eigenvalues --- 0.36658 0.37278 0.38645 0.52760 0.56007 Eigenvalues --- 0.61751 0.730511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D41 R2 1 0.47271 0.26859 0.26646 0.25315 0.25190 D24 D40 A17 D48 D4 1 0.22985 0.21923 -0.20521 0.16760 -0.13783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02628 -0.05774 0.00506 -0.07456 2 R2 -0.42386 0.25190 0.00294 0.00021 3 R3 0.00076 -0.05867 0.00986 0.00712 4 R4 0.00247 0.01077 0.00259 0.00747 5 R5 -0.02583 0.07277 -0.00142 0.00973 6 R6 0.00152 -0.00150 -0.00338 0.01143 7 R7 0.01508 -0.08505 -0.00126 0.01351 8 R8 0.00146 0.00101 -0.00744 0.02054 9 R9 -0.44969 0.47271 0.00345 0.02291 10 R10 0.00395 0.00163 -0.01659 0.03176 11 R11 0.00261 -0.06710 0.01910 0.03587 12 R12 0.03695 -0.10525 0.00965 0.04125 13 R13 -0.01152 -0.01163 -0.00097 0.04843 14 R14 0.00238 -0.00116 -0.00927 0.05992 15 R15 0.00223 0.00031 -0.00975 0.06469 16 R16 0.00539 0.10788 -0.00027 0.07169 17 R17 -0.00136 -0.00505 0.00385 0.07873 18 A1 -0.01067 0.00247 -0.00177 0.08220 19 A2 0.03471 -0.00506 -0.00067 0.10888 20 A3 -0.00294 0.01370 -0.00177 0.13575 21 A4 0.08023 -0.06328 0.00791 0.14274 22 A5 0.03040 0.00082 -0.00234 0.14871 23 A6 0.01478 -0.04000 0.00685 0.16462 24 A7 0.01751 0.00720 0.00706 0.18113 25 A8 -0.01166 0.00591 0.00009 0.20814 26 A9 -0.00587 -0.01307 -0.00282 0.23311 27 A10 0.01205 0.05646 0.00518 0.24320 28 A11 -0.00230 -0.04257 -0.02363 0.29234 29 A12 -0.00818 -0.01804 -0.01537 0.31044 30 A13 0.01925 -0.09053 -0.00185 0.33672 31 A14 -0.02646 0.01293 -0.00449 0.33854 32 A15 -0.01136 0.09929 0.00762 0.34052 33 A16 -0.00980 0.08156 0.00595 0.35880 34 A17 0.07638 -0.20521 -0.00285 0.36112 35 A18 -0.00802 0.01074 -0.00085 0.36261 36 A19 0.03708 0.00307 -0.00101 0.36658 37 A20 0.04997 -0.12184 -0.00336 0.37278 38 A21 -0.02239 -0.04488 -0.00890 0.38645 39 A22 -0.01002 0.04928 0.02041 0.52760 40 A23 -0.02732 0.02768 0.02934 0.56007 41 A24 -0.00549 0.03978 -0.00139 0.61751 42 A25 0.03831 0.01153 0.03091 0.73051 43 A26 -0.01920 -0.05903 0.000001000.00000 44 A27 0.06691 -0.09295 0.000001000.00000 45 A28 -0.02377 0.05304 0.000001000.00000 46 A29 -0.00170 -0.01144 0.000001000.00000 47 A30 0.00439 -0.00771 0.000001000.00000 48 A31 -0.06332 0.00038 0.000001000.00000 49 A32 -0.09358 0.10866 0.000001000.00000 50 D1 0.07232 -0.03586 0.000001000.00000 51 D2 0.07547 -0.04337 0.000001000.00000 52 D3 0.15912 -0.13033 0.000001000.00000 53 D4 0.16227 -0.13783 0.000001000.00000 54 D5 0.04398 -0.04323 0.000001000.00000 55 D6 0.04712 -0.05073 0.000001000.00000 56 D7 -0.00049 -0.06991 0.000001000.00000 57 D8 -0.01832 -0.03608 0.000001000.00000 58 D9 -0.00180 -0.03817 0.000001000.00000 59 D10 -0.00270 -0.11144 0.000001000.00000 60 D11 -0.02052 -0.07761 0.000001000.00000 61 D12 -0.00400 -0.07970 0.000001000.00000 62 D13 0.00304 -0.05412 0.000001000.00000 63 D14 -0.01478 -0.02029 0.000001000.00000 64 D15 0.00174 -0.02237 0.000001000.00000 65 D16 -0.08356 0.07616 0.000001000.00000 66 D17 0.01834 0.00675 0.000001000.00000 67 D18 -0.01288 0.01322 0.000001000.00000 68 D19 -0.00122 -0.02102 0.000001000.00000 69 D20 -0.01604 0.02080 0.000001000.00000 70 D21 -0.00439 -0.01344 0.000001000.00000 71 D22 -0.08572 -0.00330 0.000001000.00000 72 D23 -0.10520 0.03623 0.000001000.00000 73 D24 -0.17710 0.22985 0.000001000.00000 74 D25 -0.09803 0.03331 0.000001000.00000 75 D26 -0.11752 0.07284 0.000001000.00000 76 D27 -0.18942 0.26646 0.000001000.00000 77 D28 0.11623 -0.06262 0.000001000.00000 78 D29 0.13684 -0.06450 0.000001000.00000 79 D30 0.14271 -0.06625 0.000001000.00000 80 D31 0.14459 -0.07719 0.000001000.00000 81 D32 0.16519 -0.07907 0.000001000.00000 82 D33 0.17107 -0.08082 0.000001000.00000 83 D34 0.13395 -0.03717 0.000001000.00000 84 D35 0.15456 -0.03905 0.000001000.00000 85 D36 0.16043 -0.04080 0.000001000.00000 86 D37 -0.08186 0.10013 0.000001000.00000 87 D38 -0.07412 0.13405 0.000001000.00000 88 D39 0.01113 -0.00252 0.000001000.00000 89 D40 -0.15536 0.21923 0.000001000.00000 90 D41 -0.14762 0.25315 0.000001000.00000 91 D42 -0.06238 0.11658 0.000001000.00000 92 D43 -0.10259 0.06264 0.000001000.00000 93 D44 -0.09485 0.09656 0.000001000.00000 94 D45 -0.00960 -0.04001 0.000001000.00000 95 D46 -0.16160 0.12622 0.000001000.00000 96 D47 -0.22142 0.26859 0.000001000.00000 97 D48 -0.18477 0.16760 0.000001000.00000 RFO step: Lambda0=3.421572694D-04 Lambda=-2.68132005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.04006772 RMS(Int)= 0.00144630 Iteration 2 RMS(Cart)= 0.00133153 RMS(Int)= 0.00065286 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00065286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56782 0.00538 0.00000 0.00115 0.00122 2.56905 R2 4.29055 0.02647 0.00000 0.11727 0.11826 4.40881 R3 2.05204 -0.00699 0.00000 -0.04716 -0.04786 2.00418 R4 2.04642 0.00065 0.00000 -0.00405 -0.00405 2.04237 R5 2.65257 -0.00847 0.00000 -0.01265 -0.01297 2.63961 R6 2.02769 0.00034 0.00000 0.00244 0.00244 2.03013 R7 2.60455 0.00678 0.00000 0.00692 0.00652 2.61107 R8 2.02885 0.00010 0.00000 -0.00080 -0.00080 2.02805 R9 3.78162 0.00475 0.00000 -0.02146 -0.02112 3.76050 R10 2.02595 0.00027 0.00000 0.00178 0.00178 2.02774 R11 2.04135 -0.00096 0.00000 -0.01708 -0.01708 2.02427 R12 2.59620 0.01213 0.00000 0.02440 0.02432 2.62053 R13 2.04475 -0.01757 0.00000 -0.00867 -0.00830 2.03646 R14 2.02832 0.00214 0.00000 0.00736 0.00736 2.03569 R15 2.02438 0.00151 0.00000 0.00444 0.00444 2.02882 R16 1.96560 0.02261 0.00000 0.02841 0.02841 1.99402 R17 6.28446 0.01503 0.00000 0.16842 0.16793 6.45238 A1 1.76867 -0.00770 0.00000 -0.02538 -0.02472 1.74395 A2 2.32719 -0.00670 0.00000 -0.04313 -0.04354 2.28365 A3 2.01465 0.00379 0.00000 0.00882 0.00880 2.02345 A4 0.81468 0.00988 0.00000 0.02057 0.02113 0.83581 A5 1.76254 0.00460 0.00000 0.03579 0.03561 1.79815 A6 1.83290 0.00756 0.00000 0.05411 0.05426 1.88716 A7 2.14510 0.00394 0.00000 0.01727 0.01603 2.16113 A8 2.06739 -0.00280 0.00000 -0.01380 -0.01431 2.05308 A9 2.07068 -0.00113 0.00000 -0.00311 -0.00371 2.06698 A10 2.08350 0.00278 0.00000 -0.01792 -0.01893 2.06458 A11 2.08478 -0.00161 0.00000 0.00340 0.00393 2.08871 A12 2.10591 -0.00101 0.00000 0.01441 0.01484 2.12076 A13 1.95300 -0.00667 0.00000 -0.00940 -0.01054 1.94246 A14 2.12882 0.00065 0.00000 -0.00051 -0.00163 2.12719 A15 1.95274 0.00370 0.00000 0.00285 0.00250 1.95524 A16 1.83824 -0.00261 0.00000 -0.05173 -0.05218 1.78605 A17 1.45371 0.01058 0.00000 0.07807 0.07845 1.53216 A18 2.01308 -0.00386 0.00000 -0.00122 0.00003 2.01312 A19 1.96118 0.00213 0.00000 -0.01351 -0.01421 1.94697 A20 1.59824 0.00725 0.00000 0.11401 0.11321 1.71144 A21 1.82570 -0.00637 0.00000 -0.01118 -0.01247 1.81323 A22 1.96381 -0.00563 0.00000 0.00665 0.00600 1.96981 A23 2.07062 0.00203 0.00000 -0.02918 -0.02974 2.04088 A24 1.98123 0.00182 0.00000 -0.03356 -0.03469 1.94655 A25 1.86055 -0.00491 0.00000 -0.00560 -0.00639 1.85416 A26 1.79519 -0.00047 0.00000 -0.05140 -0.05190 1.74329 A27 1.24910 0.01352 0.00000 0.05276 0.05267 1.30177 A28 2.17767 -0.00320 0.00000 -0.01337 -0.01478 2.16289 A29 2.03832 0.00307 0.00000 -0.00179 -0.00179 2.03652 A30 2.03250 -0.00131 0.00000 0.02184 0.02297 2.05547 A31 1.70559 -0.00007 0.00000 0.04231 0.04095 1.74654 A32 0.49862 0.00254 0.00000 -0.04030 -0.04084 0.45779 D1 -0.96803 -0.00215 0.00000 0.03202 0.03243 -0.93559 D2 2.17917 -0.00449 0.00000 -0.04286 -0.04242 2.13675 D3 -0.28065 0.00976 0.00000 0.06950 0.06980 -0.21086 D4 2.86654 0.00742 0.00000 -0.00539 -0.00506 2.86149 D5 -2.85460 -0.00455 0.00000 0.00141 0.00182 -2.85278 D6 0.29260 -0.00689 0.00000 -0.07347 -0.07304 0.21956 D7 0.94436 0.00119 0.00000 -0.01480 -0.01477 0.92959 D8 -3.02237 -0.00581 0.00000 -0.06578 -0.06493 -3.08730 D9 -1.03397 -0.00569 0.00000 -0.02375 -0.02409 -1.05807 D10 -1.51008 0.01063 0.00000 0.04013 0.04045 -1.46963 D11 0.80638 0.00364 0.00000 -0.01084 -0.00971 0.79667 D12 2.79478 0.00376 0.00000 0.03119 0.03112 2.82590 D13 3.02160 0.00424 0.00000 -0.00174 -0.00201 3.01958 D14 -0.94513 -0.00275 0.00000 -0.05271 -0.05217 -0.99731 D15 1.04327 -0.00263 0.00000 -0.01068 -0.01134 1.03193 D16 -0.49564 -0.00944 0.00000 -0.05536 -0.05426 -0.54990 D17 2.11921 0.00348 0.00000 0.00073 0.00193 2.12114 D18 0.09193 -0.00400 0.00000 -0.06269 -0.06240 0.02954 D19 3.09082 -0.00287 0.00000 -0.06243 -0.06237 3.02845 D20 -3.05528 -0.00165 0.00000 0.01229 0.01298 -3.04229 D21 -0.05639 -0.00052 0.00000 0.01255 0.01301 -0.04337 D22 0.90088 0.01062 0.00000 0.10571 0.10575 1.00662 D23 3.09859 0.00021 0.00000 0.01698 0.01679 3.11538 D24 -0.69570 -0.00038 0.00000 0.01833 0.01832 -0.67738 D25 -2.09624 0.00951 0.00000 0.10642 0.10670 -1.98955 D26 0.10147 -0.00090 0.00000 0.01768 0.01774 0.11921 D27 2.59037 -0.00148 0.00000 0.01903 0.01927 2.60963 D28 -0.68528 -0.00315 0.00000 -0.06988 -0.06979 -0.75507 D29 1.32512 -0.00551 0.00000 -0.01224 -0.01124 1.31388 D30 -2.95422 -0.00239 0.00000 -0.01480 -0.01435 -2.96857 D31 -3.03408 0.00336 0.00000 -0.01870 -0.01986 -3.05394 D32 -1.02368 0.00101 0.00000 0.03893 0.03869 -0.98499 D33 0.98016 0.00412 0.00000 0.03637 0.03557 1.01574 D34 1.25079 0.00473 0.00000 -0.03698 -0.03686 1.21393 D35 -3.02200 0.00238 0.00000 0.02065 0.02169 -3.00031 D36 -1.01815 0.00550 0.00000 0.01809 0.01857 -0.99958 D37 -0.15712 0.00011 0.00000 0.02536 0.02580 -0.13132 D38 -2.23962 0.00785 0.00000 0.11355 0.11362 -2.12600 D39 1.19282 0.01386 0.00000 0.08246 0.08245 1.27527 D40 -1.93205 -0.00678 0.00000 -0.10737 -0.10648 -2.03854 D41 2.26864 0.00095 0.00000 -0.01918 -0.01867 2.24997 D42 -0.58212 0.00696 0.00000 -0.05027 -0.04983 -0.63195 D43 1.97864 -0.00526 0.00000 -0.02700 -0.02685 1.95179 D44 -0.10385 0.00248 0.00000 0.06118 0.06097 -0.04289 D45 -2.95461 0.00849 0.00000 0.03010 0.02981 -2.92480 D46 0.76518 0.00712 0.00000 0.01265 0.01066 0.77584 D47 -3.10484 0.00599 0.00000 -0.06261 -0.06360 3.11475 D48 2.78276 0.00972 0.00000 -0.02046 -0.02005 2.76271 Item Value Threshold Converged? Maximum Force 0.026471 0.000450 NO RMS Force 0.006889 0.000300 NO Maximum Displacement 0.153921 0.001800 NO RMS Displacement 0.040232 0.001200 NO Predicted change in Energy=-1.496914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516370 -0.402152 -0.521193 2 6 0 0.767234 0.712349 -0.309362 3 6 0 -0.616362 0.694476 -0.118451 4 6 0 -1.260573 -0.527844 -0.110250 5 6 0 -0.516065 -1.727750 1.291861 6 6 0 0.869423 -1.677666 1.322067 7 1 0 1.275858 -1.429772 -0.416541 8 1 0 2.581705 -0.289878 -0.377921 9 1 0 1.283236 1.650724 -0.223871 10 1 0 -1.127828 1.599878 0.146886 11 1 0 -2.317566 -0.610249 0.055190 12 1 0 -0.857053 -1.199552 -0.840622 13 1 0 -0.970753 -1.258824 2.149002 14 1 0 -0.965265 -2.683547 1.079458 15 1 0 1.503049 -2.533518 1.185457 16 1 0 1.303350 -0.803859 1.724051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359481 0.000000 3 C 2.431735 1.396819 0.000000 4 C 2.809997 2.385315 1.381716 0.000000 5 C 3.029054 3.188237 2.804678 1.989970 0.000000 6 C 2.333041 2.895544 3.147968 2.812562 1.386723 7 H 1.060567 2.204285 2.860382 2.709386 2.493676 8 H 1.080773 2.073997 3.356174 3.858934 3.801556 9 H 2.087355 1.074297 2.129318 3.351124 4.116918 10 H 3.383229 2.141759 1.073199 2.147310 3.571881 11 H 3.882601 3.376116 2.150943 1.073031 2.454297 12 H 2.524088 2.564354 2.041275 1.071197 2.223230 13 H 3.748281 3.598566 3.013689 2.392185 1.077647 14 H 3.731669 4.057398 3.601077 2.479852 1.077239 15 H 2.730486 3.648501 4.075785 3.652286 2.176559 16 H 2.290823 2.592504 3.053705 3.164576 2.085817 6 7 8 9 10 6 C 0.000000 7 H 1.802608 0.000000 8 H 2.783491 1.733806 0.000000 9 H 3.693148 3.086525 2.340019 0.000000 10 H 4.014021 3.908189 4.196098 2.439934 0.000000 11 H 3.591833 3.715757 4.928801 4.260945 2.511682 12 H 2.808298 2.186815 3.587012 3.617360 2.980822 13 H 2.060461 3.414454 4.465888 4.379094 3.493612 14 H 2.106356 2.971968 4.520464 5.053744 4.386781 15 H 1.073605 1.958639 2.939654 4.420679 5.008504 16 H 1.055188 2.230394 2.513296 3.133654 3.765107 11 12 13 14 15 11 H 0.000000 12 H 1.811865 0.000000 13 H 2.572666 2.992372 0.000000 14 H 2.678882 2.429127 1.781513 0.000000 15 H 4.424203 3.384456 2.944989 2.475140 0.000000 16 H 3.991693 3.376605 2.357778 3.015848 1.822548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790696 1.311727 0.504263 2 6 0 1.469952 0.381586 -0.217981 3 6 0 1.126345 -0.971597 -0.261964 4 6 0 0.012053 -1.387500 0.441256 5 6 0 -1.618301 -0.406968 -0.142255 6 6 0 -1.368478 0.947787 -0.301092 7 1 0 -0.150494 1.260662 0.990427 8 1 0 0.977985 2.343253 0.241683 9 1 0 2.278824 0.724225 -0.836396 10 1 0 1.643090 -1.629396 -0.934296 11 1 0 -0.317666 -2.408537 0.428394 12 1 0 -0.076465 -0.888946 1.385222 13 1 0 -1.773982 -0.916633 -1.078913 14 1 0 -2.361439 -0.683916 0.586778 15 1 0 -1.894826 1.720103 0.227219 16 1 0 -0.798627 1.228975 -1.143484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6768836 3.6005359 2.3285566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.1139048042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999112 0.003307 -0.007781 0.041280 Ang= 4.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. 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) = -231.553949154 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033559488 0.005287477 0.028711413 2 6 -0.015424551 0.004746492 -0.014307126 3 6 0.005648553 0.003337203 0.007649422 4 6 0.003868404 -0.009593038 -0.012330181 5 6 0.003305126 -0.009017668 0.026573556 6 6 -0.004235112 0.004517161 0.011963532 7 1 -0.019479936 -0.005305558 -0.038089727 8 1 0.001136680 0.002806179 -0.009201804 9 1 -0.000208449 0.000399251 -0.001591434 10 1 0.000724886 -0.001111115 0.004446299 11 1 0.000014800 0.001796859 0.000821086 12 1 -0.007379802 -0.007304749 -0.004267241 13 1 -0.007675481 0.008055878 -0.009085969 14 1 -0.001566539 0.001284362 -0.005871823 15 1 -0.001332242 0.001295702 -0.005935845 16 1 0.009044174 -0.001194436 0.020515843 ------------------------------------------------------------------- Cartesian Forces: Max 0.038089727 RMS 0.011795450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016851671 RMS 0.005087944 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00066 0.00533 0.00917 0.01003 Eigenvalues --- 0.01315 0.01445 0.01824 0.02213 0.03182 Eigenvalues --- 0.03614 0.04048 0.04802 0.05900 0.06384 Eigenvalues --- 0.07133 0.07778 0.08147 0.10768 0.13423 Eigenvalues --- 0.14213 0.14787 0.16656 0.18078 0.20724 Eigenvalues --- 0.23302 0.24380 0.28467 0.31003 0.33531 Eigenvalues --- 0.33802 0.34032 0.35781 0.36104 0.36195 Eigenvalues --- 0.36655 0.37238 0.38394 0.52504 0.55579 Eigenvalues --- 0.61730 0.724831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 R2 D41 1 0.46855 0.26785 0.26732 0.25138 0.24944 D24 D40 A17 D48 D4 1 0.23201 0.20929 -0.20745 0.16327 -0.14693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02633 -0.06234 0.00258 -0.07412 2 R2 -0.42562 0.25138 -0.00155 0.00066 3 R3 -0.00022 -0.07100 0.00992 0.00533 4 R4 0.00265 0.01056 0.00219 0.00917 5 R5 -0.02520 0.07111 -0.00353 0.01003 6 R6 0.00138 -0.00115 -0.00062 0.01315 7 R7 0.01484 -0.08566 0.00037 0.01445 8 R8 0.00148 0.00086 -0.01189 0.01824 9 R9 -0.44993 0.46855 0.00322 0.02213 10 R10 0.00383 0.00185 0.00965 0.03182 11 R11 0.00339 -0.07045 -0.01488 0.03614 12 R12 0.03428 -0.10267 0.00409 0.04048 13 R13 -0.00620 -0.01513 0.00165 0.04802 14 R14 0.00200 -0.00080 0.00648 0.05900 15 R15 0.00198 0.00131 0.00497 0.06384 16 R16 0.00396 0.10777 0.00064 0.07133 17 R17 -0.01619 0.00692 0.00198 0.07778 18 A1 -0.01194 0.00728 -0.00075 0.08147 19 A2 0.03584 -0.00533 -0.00113 0.10768 20 A3 -0.00426 0.01288 -0.00183 0.13423 21 A4 0.08687 -0.07580 0.00238 0.14213 22 A5 0.02678 0.00235 -0.00099 0.14787 23 A6 0.01128 -0.03814 0.00114 0.16656 24 A7 0.01817 0.00717 0.00836 0.18078 25 A8 -0.01204 0.00414 -0.00110 0.20724 26 A9 -0.00567 -0.01232 0.00146 0.23302 27 A10 0.01308 0.05256 0.01014 0.24380 28 A11 -0.00217 -0.04196 -0.02098 0.28467 29 A12 -0.00914 -0.01464 -0.00367 0.31003 30 A13 0.02326 -0.08487 0.00268 0.33531 31 A14 -0.02644 0.01127 -0.00364 0.33802 32 A15 -0.01413 0.10547 0.00259 0.34032 33 A16 -0.01140 0.07627 0.00228 0.35781 34 A17 0.07333 -0.20745 -0.00210 0.36104 35 A18 -0.00661 0.00789 0.00151 0.36195 36 A19 0.03736 -0.00238 -0.00065 0.36655 37 A20 0.03808 -0.11142 -0.00087 0.37238 38 A21 -0.02361 -0.03756 -0.00425 0.38394 39 A22 -0.00618 0.04872 0.01029 0.52504 40 A23 -0.02632 0.02568 0.02011 0.55579 41 A24 -0.00718 0.04412 -0.00199 0.61730 42 A25 0.03771 0.01479 0.02477 0.72483 43 A26 -0.01484 -0.06261 0.000001000.00000 44 A27 0.06230 -0.09082 0.000001000.00000 45 A28 -0.02268 0.05126 0.000001000.00000 46 A29 -0.00242 -0.01536 0.000001000.00000 47 A30 0.00567 -0.00447 0.000001000.00000 48 A31 -0.07026 0.01285 0.000001000.00000 49 A32 -0.08811 0.10711 0.000001000.00000 50 D1 0.06631 -0.02696 0.000001000.00000 51 D2 0.07402 -0.04496 0.000001000.00000 52 D3 0.15801 -0.12893 0.000001000.00000 53 D4 0.16572 -0.14693 0.000001000.00000 54 D5 0.04347 -0.03859 0.000001000.00000 55 D6 0.05118 -0.05659 0.000001000.00000 56 D7 0.00302 -0.07442 0.000001000.00000 57 D8 -0.01296 -0.04175 0.000001000.00000 58 D9 -0.00015 -0.03782 0.000001000.00000 59 D10 -0.00244 -0.11298 0.000001000.00000 60 D11 -0.01842 -0.08031 0.000001000.00000 61 D12 -0.00561 -0.07638 0.000001000.00000 62 D13 0.00298 -0.05707 0.000001000.00000 63 D14 -0.01300 -0.02440 0.000001000.00000 64 D15 -0.00019 -0.02047 0.000001000.00000 65 D16 -0.07978 0.07527 0.000001000.00000 66 D17 0.02402 0.00062 0.000001000.00000 67 D18 -0.00911 0.00157 0.000001000.00000 68 D19 0.00393 -0.03091 0.000001000.00000 69 D20 -0.01664 0.01909 0.000001000.00000 70 D21 -0.00361 -0.01339 0.000001000.00000 71 D22 -0.08618 -0.00163 0.000001000.00000 72 D23 -0.10214 0.03613 0.000001000.00000 73 D24 -0.17588 0.23201 0.000001000.00000 74 D25 -0.10011 0.03368 0.000001000.00000 75 D26 -0.11607 0.07144 0.000001000.00000 76 D27 -0.18981 0.26732 0.000001000.00000 77 D28 0.11507 -0.06119 0.000001000.00000 78 D29 0.14214 -0.06527 0.000001000.00000 79 D30 0.14097 -0.06594 0.000001000.00000 80 D31 0.14140 -0.07562 0.000001000.00000 81 D32 0.16847 -0.07970 0.000001000.00000 82 D33 0.16730 -0.08037 0.000001000.00000 83 D34 0.13247 -0.04197 0.000001000.00000 84 D35 0.15953 -0.04605 0.000001000.00000 85 D36 0.15837 -0.04672 0.000001000.00000 86 D37 -0.07983 0.09910 0.000001000.00000 87 D38 -0.07834 0.13925 0.000001000.00000 88 D39 0.00801 -0.00078 0.000001000.00000 89 D40 -0.14478 0.20929 0.000001000.00000 90 D41 -0.14330 0.24944 0.000001000.00000 91 D42 -0.05694 0.10941 0.000001000.00000 92 D43 -0.10091 0.06571 0.000001000.00000 93 D44 -0.09943 0.10586 0.000001000.00000 94 D45 -0.01308 -0.03417 0.000001000.00000 95 D46 -0.17300 0.14146 0.000001000.00000 96 D47 -0.22391 0.26785 0.000001000.00000 97 D48 -0.18491 0.16327 0.000001000.00000 RFO step: Lambda0=8.957783775D-05 Lambda=-1.97679491D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.03738237 RMS(Int)= 0.00208913 Iteration 2 RMS(Cart)= 0.00165056 RMS(Int)= 0.00070015 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00070014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56905 0.00709 0.00000 0.01748 0.01768 2.58672 R2 4.40881 0.01685 0.00000 0.07459 0.07498 4.48379 R3 2.00418 0.00902 0.00000 0.05551 0.05525 2.05943 R4 2.04237 0.00019 0.00000 -0.00440 -0.00440 2.03797 R5 2.63961 -0.00240 0.00000 -0.00691 -0.00704 2.63256 R6 2.03013 0.00012 0.00000 0.00029 0.00029 2.03042 R7 2.61107 0.00590 0.00000 0.01547 0.01513 2.62619 R8 2.02805 -0.00018 0.00000 -0.00069 -0.00069 2.02736 R9 3.76050 -0.00065 0.00000 -0.03418 -0.03374 3.72676 R10 2.02774 -0.00003 0.00000 -0.00008 -0.00008 2.02766 R11 2.02427 0.00471 0.00000 0.00665 0.00665 2.03092 R12 2.62053 0.00534 0.00000 0.00992 0.00908 2.62961 R13 2.03646 -0.00970 0.00000 0.00670 0.00685 2.04331 R14 2.03569 0.00067 0.00000 0.00502 0.00502 2.04070 R15 2.02882 -0.00106 0.00000 -0.00180 -0.00180 2.02702 R16 1.99402 0.01055 0.00000 0.01046 0.01046 2.00448 R17 6.45238 0.00968 0.00000 0.21750 0.21748 6.66986 A1 1.74395 -0.00645 0.00000 -0.03994 -0.03943 1.70452 A2 2.28365 -0.00449 0.00000 -0.01727 -0.01819 2.26546 A3 2.02345 0.00344 0.00000 0.01368 0.01358 2.03703 A4 0.83581 0.00995 0.00000 0.06161 0.06205 0.89786 A5 1.79815 0.00397 0.00000 0.04967 0.04918 1.84733 A6 1.88716 0.00533 0.00000 0.03721 0.03547 1.92263 A7 2.16113 0.00012 0.00000 0.00443 0.00386 2.16498 A8 2.05308 -0.00002 0.00000 -0.00132 -0.00122 2.05186 A9 2.06698 -0.00015 0.00000 -0.00498 -0.00494 2.06204 A10 2.06458 0.00497 0.00000 0.00771 0.00661 2.07118 A11 2.08871 -0.00202 0.00000 -0.00328 -0.00284 2.08587 A12 2.12076 -0.00287 0.00000 -0.00768 -0.00732 2.11344 A13 1.94246 -0.00826 0.00000 -0.03966 -0.03986 1.90260 A14 2.12719 -0.00016 0.00000 -0.01002 -0.01040 2.11679 A15 1.95524 0.00494 0.00000 0.01402 0.01460 1.96985 A16 1.78605 0.00156 0.00000 -0.00163 -0.00263 1.78343 A17 1.53216 0.00545 0.00000 0.05887 0.05926 1.59142 A18 2.01312 -0.00341 0.00000 -0.00802 -0.00832 2.00480 A19 1.94697 0.00508 0.00000 -0.00161 -0.00298 1.94399 A20 1.71144 0.00260 0.00000 0.08302 0.08231 1.79375 A21 1.81323 -0.00755 0.00000 -0.03749 -0.03872 1.77451 A22 1.96981 -0.00505 0.00000 0.01477 0.01390 1.98371 A23 2.04088 0.00190 0.00000 -0.02914 -0.02949 2.01139 A24 1.94655 0.00314 0.00000 -0.01453 -0.01380 1.93275 A25 1.85416 -0.00362 0.00000 0.00664 0.00616 1.86032 A26 1.74329 -0.00022 0.00000 -0.02986 -0.02938 1.71391 A27 1.30177 0.00948 0.00000 0.03198 0.03123 1.33301 A28 2.16289 -0.00274 0.00000 -0.01028 -0.01062 2.15227 A29 2.03652 0.00383 0.00000 0.02166 0.02169 2.05821 A30 2.05547 -0.00210 0.00000 -0.01173 -0.01142 2.04405 A31 1.74654 -0.00598 0.00000 -0.03821 -0.03886 1.70769 A32 0.45779 0.00008 0.00000 -0.04574 -0.04474 0.41305 D1 -0.93559 -0.00199 0.00000 0.00590 0.00577 -0.92982 D2 2.13675 -0.00280 0.00000 -0.02638 -0.02668 2.11007 D3 -0.21086 0.00901 0.00000 0.06654 0.06728 -0.14358 D4 2.86149 0.00821 0.00000 0.03425 0.03482 2.89631 D5 -2.85278 -0.00414 0.00000 -0.03395 -0.03342 -2.88620 D6 0.21956 -0.00494 0.00000 -0.06623 -0.06587 0.15369 D7 0.92959 0.00131 0.00000 -0.02212 -0.02181 0.90778 D8 -3.08730 -0.00364 0.00000 -0.04642 -0.04607 -3.13337 D9 -1.05807 -0.00522 0.00000 -0.05013 -0.05014 -1.10821 D10 -1.46963 0.00801 0.00000 0.00330 0.00463 -1.46500 D11 0.79667 0.00306 0.00000 -0.02099 -0.01963 0.77704 D12 2.82590 0.00149 0.00000 -0.02470 -0.02370 2.80220 D13 3.01958 0.00398 0.00000 -0.00542 -0.00621 3.01338 D14 -0.99731 -0.00097 0.00000 -0.02971 -0.03047 -1.02778 D15 1.03193 -0.00255 0.00000 -0.03342 -0.03454 0.99739 D16 -0.54990 -0.00840 0.00000 -0.06088 -0.05918 -0.60908 D17 2.12114 0.00382 0.00000 0.02994 0.03274 2.15388 D18 0.02954 -0.00223 0.00000 -0.02234 -0.02209 0.00745 D19 3.02845 -0.00185 0.00000 -0.04817 -0.04803 2.98043 D20 -3.04229 -0.00142 0.00000 0.01004 0.01040 -3.03189 D21 -0.04337 -0.00105 0.00000 -0.01579 -0.01554 -0.05891 D22 1.00662 0.00561 0.00000 0.07206 0.07193 1.07856 D23 3.11538 -0.00018 0.00000 0.02349 0.02386 3.13924 D24 -0.67738 0.00083 0.00000 0.01527 0.01538 -0.66200 D25 -1.98955 0.00514 0.00000 0.09797 0.09789 -1.89166 D26 0.11921 -0.00065 0.00000 0.04941 0.04981 0.16902 D27 2.60963 0.00037 0.00000 0.04119 0.04133 2.65097 D28 -0.75507 -0.00131 0.00000 -0.07042 -0.06996 -0.82503 D29 1.31388 -0.00378 0.00000 -0.01049 -0.00875 1.30513 D30 -2.96857 -0.00159 0.00000 -0.00807 -0.00789 -2.97646 D31 -3.05394 0.00306 0.00000 -0.03133 -0.03152 -3.08547 D32 -0.98499 0.00059 0.00000 0.02860 0.02969 -0.95531 D33 1.01574 0.00278 0.00000 0.03102 0.03055 1.04628 D34 1.21393 0.00524 0.00000 -0.03618 -0.03675 1.17717 D35 -3.00031 0.00277 0.00000 0.02376 0.02446 -2.97585 D36 -0.99958 0.00495 0.00000 0.02618 0.02532 -0.97426 D37 -0.13132 0.00078 0.00000 0.04536 0.04613 -0.08519 D38 -2.12600 0.00594 0.00000 0.08650 0.08681 -2.03919 D39 1.27527 0.01071 0.00000 0.08944 0.08977 1.36504 D40 -2.03854 -0.00251 0.00000 -0.06367 -0.06281 -2.10135 D41 2.24997 0.00265 0.00000 -0.02253 -0.02213 2.22784 D42 -0.63195 0.00742 0.00000 -0.01958 -0.01917 -0.65111 D43 1.95179 -0.00388 0.00000 -0.02782 -0.02743 1.92436 D44 -0.04289 0.00128 0.00000 0.01332 0.01325 -0.02963 D45 -2.92480 0.00606 0.00000 0.01626 0.01621 -2.90859 D46 0.77584 0.00454 0.00000 0.00177 0.00100 0.77685 D47 3.11475 0.00550 0.00000 -0.04030 -0.04130 3.07345 D48 2.76271 0.01005 0.00000 0.00590 0.00541 2.76812 Item Value Threshold Converged? Maximum Force 0.016852 0.000450 NO RMS Force 0.005088 0.000300 NO Maximum Displacement 0.138538 0.001800 NO RMS Displacement 0.038133 0.001200 NO Predicted change in Energy=-1.030400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542803 -0.392999 -0.540780 2 6 0 0.770270 0.713537 -0.311695 3 6 0 -0.607864 0.674778 -0.111816 4 6 0 -1.250599 -0.557158 -0.135291 5 6 0 -0.537937 -1.681386 1.319861 6 6 0 0.853129 -1.656342 1.345516 7 1 0 1.280614 -1.449565 -0.489852 8 1 0 2.609237 -0.269364 -0.438431 9 1 0 1.273746 1.654922 -0.190258 10 1 0 -1.120585 1.561151 0.208239 11 1 0 -2.309971 -0.635865 0.015848 12 1 0 -0.849144 -1.223533 -0.876770 13 1 0 -0.995940 -1.251774 2.200098 14 1 0 -0.977122 -2.640751 1.089851 15 1 0 1.461176 -2.524181 1.179043 16 1 0 1.326945 -0.808655 1.772200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368835 0.000000 3 C 2.439165 1.393093 0.000000 4 C 2.827448 2.393678 1.389721 0.000000 5 C 3.074313 3.179471 2.757915 1.972116 0.000000 6 C 2.372719 2.893015 3.113268 2.797617 1.391527 7 H 1.089802 2.229619 2.867419 2.707239 2.576029 8 H 1.078445 2.089009 3.368653 3.882403 3.871705 9 H 2.095052 1.074449 2.123039 3.356879 4.085781 10 H 3.387236 2.136378 1.072835 2.149918 3.476957 11 H 3.900344 3.378765 2.152034 1.072990 2.435912 12 H 2.554228 2.587286 2.060814 1.074715 2.265318 13 H 3.833421 3.645689 3.034329 2.449773 1.081273 14 H 3.749849 4.033480 3.545856 2.432515 1.079894 15 H 2.739779 3.630767 4.022509 3.598663 2.174070 16 H 2.359925 2.639995 3.081165 3.216443 2.108092 6 7 8 9 10 6 C 0.000000 7 H 1.895804 0.000000 8 H 2.861834 1.777853 0.000000 9 H 3.674233 3.118918 2.355420 0.000000 10 H 3.942233 3.913758 4.204823 2.429076 0.000000 11 H 3.579746 3.716199 4.953716 4.258311 2.505700 12 H 2.832598 2.176388 3.614274 3.641904 3.000898 13 H 2.076786 3.529539 4.574305 4.394788 3.448998 14 H 2.093859 3.001959 4.563014 5.015765 4.295790 15 H 1.072651 1.993141 3.003076 4.401706 4.929288 16 H 1.060724 2.351551 2.611896 3.150125 3.748647 11 12 13 14 15 11 H 0.000000 12 H 1.810010 0.000000 13 H 2.622397 3.080497 0.000000 14 H 2.636198 2.427444 1.778274 0.000000 15 H 4.374963 3.354941 2.949405 2.442711 0.000000 16 H 4.042497 3.453191 2.403174 3.021738 1.820133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936127 1.255667 0.504093 2 6 0 1.494856 0.251912 -0.240224 3 6 0 1.010985 -1.053939 -0.276704 4 6 0 -0.112747 -1.369902 0.477430 5 6 0 -1.636760 -0.291436 -0.157816 6 6 0 -1.285951 1.047468 -0.301400 7 1 0 0.004584 1.269189 1.069524 8 1 0 1.241948 2.262426 0.267544 9 1 0 2.299074 0.513134 -0.903125 10 1 0 1.408958 -1.745141 -0.994222 11 1 0 -0.522107 -2.361734 0.478646 12 1 0 -0.129508 -0.872915 1.430182 13 1 0 -1.899000 -0.773577 -1.089439 14 1 0 -2.378924 -0.494367 0.599932 15 1 0 -1.730953 1.837789 0.271266 16 1 0 -0.733133 1.326578 -1.162576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264490 3.5864421 2.3392599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.4207962791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999034 0.001543 -0.005575 0.043565 Ang= 5.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724167. 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) = -231.563618736 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015635653 -0.014243470 0.031602562 2 6 -0.011132103 -0.000770198 -0.011246175 3 6 0.003699163 -0.000009193 0.004400506 4 6 0.006815509 -0.005337918 -0.005245544 5 6 0.003488644 -0.014907593 0.018330512 6 6 0.001807604 0.009432756 0.007458333 7 1 -0.010862151 0.017915777 -0.034318842 8 1 0.000449272 0.001206972 -0.006088343 9 1 0.000287991 0.000350025 -0.002607634 10 1 0.000157175 -0.000552268 0.002191166 11 1 -0.000433101 0.001861355 0.000988495 12 1 -0.006590238 -0.005147132 -0.000908604 13 1 -0.006381559 0.011200518 -0.012546377 14 1 -0.001567137 0.001878277 -0.003855124 15 1 -0.001087090 0.000661747 -0.004883363 16 1 0.005712368 -0.003539655 0.016728432 ------------------------------------------------------------------- Cartesian Forces: Max 0.034318842 RMS 0.010194715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012957908 RMS 0.004067614 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07414 -0.00044 0.00307 0.00848 0.00948 Eigenvalues --- 0.01314 0.01439 0.02152 0.02339 0.03108 Eigenvalues --- 0.03479 0.04069 0.04784 0.05842 0.06338 Eigenvalues --- 0.07073 0.07742 0.08098 0.10924 0.13209 Eigenvalues --- 0.14078 0.14706 0.16500 0.18173 0.20881 Eigenvalues --- 0.23210 0.25127 0.28099 0.30981 0.33510 Eigenvalues --- 0.33785 0.34048 0.35712 0.36098 0.36162 Eigenvalues --- 0.36653 0.37215 0.38132 0.52477 0.55402 Eigenvalues --- 0.61747 0.722351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 R2 D41 1 0.46407 0.27130 0.27120 0.24871 0.24261 D24 A17 D40 D48 D46 1 0.23465 -0.20614 0.20401 0.16423 0.15233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02469 -0.06202 0.00182 -0.07414 2 R2 -0.42694 0.24871 0.00910 -0.00044 3 R3 -0.00521 -0.06375 0.00909 0.00307 4 R4 0.00284 0.01037 0.00144 0.00848 5 R5 -0.02701 0.07128 -0.00173 0.00948 6 R6 0.00135 -0.00109 0.00032 0.01314 7 R7 0.01267 -0.08335 -0.00098 0.01439 8 R8 0.00149 0.00074 0.00430 0.02152 9 R9 -0.44918 0.46407 -0.00531 0.02339 10 R10 0.00381 0.00176 0.00824 0.03108 11 R11 0.00306 -0.07028 0.00894 0.03479 12 R12 0.03146 -0.09948 -0.00174 0.04069 13 R13 -0.00486 -0.01492 -0.00024 0.04784 14 R14 0.00174 -0.00034 0.00432 0.05842 15 R15 0.00204 0.00154 0.00208 0.06338 16 R16 0.00343 0.10772 0.00045 0.07073 17 R17 -0.02859 0.02238 0.00150 0.07742 18 A1 -0.00973 0.00612 -0.00048 0.08098 19 A2 0.03532 -0.00279 0.00182 0.10924 20 A3 -0.00739 0.01402 -0.00142 0.13209 21 A4 0.08842 -0.07848 0.00141 0.14078 22 A5 0.02284 0.00694 -0.00071 0.14706 23 A6 0.00653 -0.03598 0.00222 0.16500 24 A7 0.01876 0.00636 0.00089 0.18173 25 A8 -0.01234 0.00428 0.00455 0.20881 26 A9 -0.00553 -0.01229 0.00120 0.23210 27 A10 0.01225 0.05296 -0.00382 0.25127 28 A11 -0.00130 -0.04282 -0.01706 0.28099 29 A12 -0.00856 -0.01499 -0.00277 0.30981 30 A13 0.02765 -0.08301 -0.00436 0.33510 31 A14 -0.02671 0.01154 -0.00198 0.33785 32 A15 -0.01522 0.10744 -0.00070 0.34048 33 A16 -0.01441 0.07422 -0.00031 0.35712 34 A17 0.07101 -0.20614 -0.00113 0.36098 35 A18 -0.00656 0.00831 0.00075 0.36162 36 A19 0.03998 -0.00871 -0.00008 0.36653 37 A20 0.02474 -0.10101 0.00004 0.37215 38 A21 -0.02431 -0.03340 -0.00325 0.38132 39 A22 -0.00205 0.04824 0.01408 0.52477 40 A23 -0.02587 0.02372 0.01632 0.55402 41 A24 -0.00705 0.04590 -0.00634 0.61747 42 A25 0.03692 0.01854 0.01781 0.72235 43 A26 -0.01057 -0.06338 0.000001000.00000 44 A27 0.05698 -0.08960 0.000001000.00000 45 A28 -0.02381 0.05202 0.000001000.00000 46 A29 -0.00283 -0.01610 0.000001000.00000 47 A30 0.00720 -0.00520 0.000001000.00000 48 A31 -0.07014 0.01246 0.000001000.00000 49 A32 -0.08243 0.10342 0.000001000.00000 50 D1 0.06263 -0.02371 0.000001000.00000 51 D2 0.07258 -0.04384 0.000001000.00000 52 D3 0.15813 -0.12942 0.000001000.00000 53 D4 0.16809 -0.14956 0.000001000.00000 54 D5 0.04424 -0.04041 0.000001000.00000 55 D6 0.05419 -0.06054 0.000001000.00000 56 D7 0.00761 -0.07971 0.000001000.00000 57 D8 -0.00888 -0.04475 0.000001000.00000 58 D9 0.00303 -0.04123 0.000001000.00000 59 D10 0.00320 -0.11904 0.000001000.00000 60 D11 -0.01329 -0.08408 0.000001000.00000 61 D12 -0.00138 -0.08056 0.000001000.00000 62 D13 0.00299 -0.05968 0.000001000.00000 63 D14 -0.01350 -0.02472 0.000001000.00000 64 D15 -0.00159 -0.02120 0.000001000.00000 65 D16 -0.07619 0.07316 0.000001000.00000 66 D17 0.02886 -0.00277 0.000001000.00000 67 D18 -0.00690 -0.00202 0.000001000.00000 68 D19 0.00798 -0.03538 0.000001000.00000 69 D20 -0.01656 0.01732 0.000001000.00000 70 D21 -0.00167 -0.01604 0.000001000.00000 71 D22 -0.08618 -0.00046 0.000001000.00000 72 D23 -0.10090 0.03712 0.000001000.00000 73 D24 -0.17591 0.23465 0.000001000.00000 74 D25 -0.10208 0.03608 0.000001000.00000 75 D26 -0.11680 0.07367 0.000001000.00000 76 D27 -0.19180 0.27120 0.000001000.00000 77 D28 0.11376 -0.06199 0.000001000.00000 78 D29 0.14676 -0.07004 0.000001000.00000 79 D30 0.13899 -0.06557 0.000001000.00000 80 D31 0.13918 -0.07536 0.000001000.00000 81 D32 0.17218 -0.08341 0.000001000.00000 82 D33 0.16441 -0.07894 0.000001000.00000 83 D34 0.13005 -0.04189 0.000001000.00000 84 D35 0.16305 -0.04994 0.000001000.00000 85 D36 0.15528 -0.04547 0.000001000.00000 86 D37 -0.07872 0.10119 0.000001000.00000 87 D38 -0.08128 0.13979 0.000001000.00000 88 D39 0.00487 0.00304 0.000001000.00000 89 D40 -0.13564 0.20401 0.000001000.00000 90 D41 -0.13819 0.24261 0.000001000.00000 91 D42 -0.05204 0.10586 0.000001000.00000 92 D43 -0.09870 0.06766 0.000001000.00000 93 D44 -0.10125 0.10626 0.000001000.00000 94 D45 -0.01510 -0.03049 0.000001000.00000 95 D46 -0.18187 0.15233 0.000001000.00000 96 D47 -0.22673 0.27130 0.000001000.00000 97 D48 -0.18689 0.16423 0.000001000.00000 RFO step: Lambda0=4.445597068D-05 Lambda=-1.67065267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.03734228 RMS(Int)= 0.00207908 Iteration 2 RMS(Cart)= 0.00176452 RMS(Int)= 0.00083091 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00083091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58672 0.00106 0.00000 0.00361 0.00355 2.59027 R2 4.48379 0.00829 0.00000 0.03751 0.03882 4.52261 R3 2.05943 -0.01296 0.00000 -0.08519 -0.08584 1.97359 R4 2.03797 0.00000 0.00000 -0.00230 -0.00230 2.03567 R5 2.63256 -0.00290 0.00000 -0.01283 -0.01290 2.61966 R6 2.03042 0.00015 0.00000 0.00020 0.00020 2.03062 R7 2.62619 0.00085 0.00000 -0.00088 -0.00089 2.62530 R8 2.02736 0.00012 0.00000 0.00114 0.00114 2.02850 R9 3.72676 -0.00403 0.00000 -0.00989 -0.00909 3.71767 R10 2.02766 0.00043 0.00000 0.00323 0.00323 2.03089 R11 2.03092 0.00136 0.00000 -0.01815 -0.01815 2.01277 R12 2.62961 0.00572 0.00000 -0.00587 -0.00604 2.62357 R13 2.04331 -0.00887 0.00000 0.01910 0.02047 2.06378 R14 2.04070 -0.00021 0.00000 -0.00021 -0.00021 2.04049 R15 2.02702 -0.00039 0.00000 0.00129 0.00129 2.02831 R16 2.00448 0.00645 0.00000 -0.00366 -0.00366 2.00081 R17 6.66986 0.00617 0.00000 0.21796 0.21655 6.88642 A1 1.70452 -0.00346 0.00000 -0.01907 -0.01886 1.68566 A2 2.26546 -0.00201 0.00000 -0.00001 -0.00149 2.26396 A3 2.03703 0.00268 0.00000 0.00524 0.00464 2.04167 A4 0.89786 0.00908 0.00000 0.06675 0.06769 0.96554 A5 1.84733 0.00174 0.00000 0.03243 0.03171 1.87904 A6 1.92263 0.00267 0.00000 0.02499 0.02335 1.94598 A7 2.16498 0.00107 0.00000 0.02007 0.01981 2.18479 A8 2.05186 -0.00105 0.00000 -0.01498 -0.01516 2.03670 A9 2.06204 -0.00004 0.00000 -0.00902 -0.00943 2.05261 A10 2.07118 0.00280 0.00000 0.02945 0.02912 2.10031 A11 2.08587 -0.00104 0.00000 -0.01594 -0.01625 2.06962 A12 2.11344 -0.00175 0.00000 -0.02159 -0.02217 2.09127 A13 1.90260 -0.00461 0.00000 -0.02737 -0.02662 1.87597 A14 2.11679 -0.00071 0.00000 -0.03060 -0.03044 2.08635 A15 1.96985 0.00429 0.00000 0.02980 0.02981 1.99965 A16 1.78343 0.00125 0.00000 0.06355 0.06296 1.84639 A17 1.59142 0.00197 0.00000 0.01730 0.01767 1.60909 A18 2.00480 -0.00244 0.00000 -0.03271 -0.03373 1.97106 A19 1.94399 0.00458 0.00000 0.03076 0.03012 1.97411 A20 1.79375 0.00141 0.00000 0.04913 0.04689 1.84064 A21 1.77451 -0.00545 0.00000 -0.02312 -0.02285 1.75166 A22 1.98371 -0.00542 0.00000 0.00812 0.00749 1.99120 A23 2.01139 0.00206 0.00000 -0.03412 -0.03415 1.97723 A24 1.93275 0.00297 0.00000 -0.02273 -0.02290 1.90985 A25 1.86032 -0.00451 0.00000 -0.00416 -0.00429 1.85603 A26 1.71391 0.00048 0.00000 -0.06935 -0.07038 1.64353 A27 1.33301 0.00861 0.00000 0.03498 0.03449 1.36750 A28 2.15227 -0.00176 0.00000 -0.01743 -0.01953 2.13273 A29 2.05821 0.00218 0.00000 0.01473 0.01480 2.07301 A30 2.04405 -0.00129 0.00000 0.01638 0.01680 2.06085 A31 1.70769 -0.00407 0.00000 -0.03346 -0.03461 1.67308 A32 0.41305 0.00327 0.00000 -0.03125 -0.03040 0.38265 D1 -0.92982 -0.00196 0.00000 0.01012 0.00969 -0.92013 D2 2.11007 -0.00217 0.00000 -0.03674 -0.03713 2.07294 D3 -0.14358 0.00889 0.00000 0.08711 0.08832 -0.05526 D4 2.89631 0.00868 0.00000 0.04025 0.04150 2.93781 D5 -2.88620 -0.00287 0.00000 -0.01834 -0.01779 -2.90399 D6 0.15369 -0.00308 0.00000 -0.06521 -0.06461 0.08908 D7 0.90778 0.00067 0.00000 -0.03351 -0.03337 0.87441 D8 -3.13337 -0.00297 0.00000 -0.08919 -0.08821 3.06161 D9 -1.10821 -0.00404 0.00000 -0.05702 -0.05689 -1.16509 D10 -1.46500 0.00577 0.00000 -0.01062 -0.01007 -1.47506 D11 0.77704 0.00213 0.00000 -0.06630 -0.06491 0.71213 D12 2.80220 0.00107 0.00000 -0.03413 -0.03359 2.76862 D13 3.01338 0.00273 0.00000 -0.02509 -0.02600 2.98738 D14 -1.02778 -0.00091 0.00000 -0.08076 -0.08084 -1.10861 D15 0.99739 -0.00197 0.00000 -0.04860 -0.04952 0.94788 D16 -0.60908 -0.00774 0.00000 -0.07899 -0.07772 -0.68680 D17 2.15388 0.00350 0.00000 0.01793 0.02076 2.17464 D18 0.00745 -0.00087 0.00000 0.00128 0.00202 0.00947 D19 2.98043 -0.00094 0.00000 -0.05402 -0.05349 2.92694 D20 -3.03189 -0.00060 0.00000 0.04870 0.04952 -2.98238 D21 -0.05891 -0.00067 0.00000 -0.00659 -0.00599 -0.06490 D22 1.07856 0.00226 0.00000 -0.01686 -0.01638 1.06218 D23 3.13924 -0.00055 0.00000 0.02452 0.02478 -3.11917 D24 -0.66200 0.00041 0.00000 -0.03626 -0.03591 -0.69792 D25 -1.89166 0.00226 0.00000 0.03867 0.03913 -1.85252 D26 0.16902 -0.00055 0.00000 0.08005 0.08030 0.24932 D27 2.65097 0.00040 0.00000 0.01928 0.01960 2.67057 D28 -0.82503 0.00064 0.00000 0.01247 0.01144 -0.81359 D29 1.30513 -0.00261 0.00000 0.06757 0.06885 1.37399 D30 -2.97646 -0.00082 0.00000 0.05140 0.05109 -2.92538 D31 -3.08547 0.00331 0.00000 0.02489 0.02434 -3.06112 D32 -0.95531 0.00006 0.00000 0.07999 0.08176 -0.87355 D33 1.04628 0.00185 0.00000 0.06382 0.06399 1.11027 D34 1.17717 0.00518 0.00000 0.04621 0.04496 1.22214 D35 -2.97585 0.00192 0.00000 0.10131 0.10238 -2.87347 D36 -0.97426 0.00371 0.00000 0.08514 0.08461 -0.88965 D37 -0.08519 -0.00010 0.00000 0.01607 0.01668 -0.06852 D38 -2.03919 0.00403 0.00000 0.12215 0.12220 -1.91699 D39 1.36504 0.00813 0.00000 0.05791 0.05815 1.42319 D40 -2.10135 -0.00147 0.00000 -0.07208 -0.07111 -2.17245 D41 2.22784 0.00266 0.00000 0.03400 0.03441 2.26226 D42 -0.65111 0.00675 0.00000 -0.03024 -0.02963 -0.68075 D43 1.92436 -0.00252 0.00000 -0.01426 -0.01430 1.91006 D44 -0.02963 0.00161 0.00000 0.09182 0.09122 0.06159 D45 -2.90859 0.00570 0.00000 0.02758 0.02717 -2.88142 D46 0.77685 0.00549 0.00000 0.00605 0.00464 0.78149 D47 3.07345 0.00628 0.00000 -0.05580 -0.05643 3.01702 D48 2.76812 0.00908 0.00000 -0.01224 -0.01335 2.75477 Item Value Threshold Converged? Maximum Force 0.012958 0.000450 NO RMS Force 0.004068 0.000300 NO Maximum Displacement 0.146692 0.001800 NO RMS Displacement 0.037913 0.001200 NO Predicted change in Energy=-8.084455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575771 -0.396658 -0.534527 2 6 0 0.770272 0.692643 -0.326084 3 6 0 -0.602356 0.646588 -0.137661 4 6 0 -1.270407 -0.571492 -0.139281 5 6 0 -0.537100 -1.649789 1.333751 6 6 0 0.850596 -1.643486 1.375248 7 1 0 1.334602 -1.412758 -0.544826 8 1 0 2.638025 -0.244000 -0.441060 9 1 0 1.263166 1.634417 -0.168632 10 1 0 -1.102414 1.529197 0.213349 11 1 0 -2.337457 -0.590738 -0.012747 12 1 0 -0.926770 -1.264128 -0.871835 13 1 0 -1.011851 -1.266486 2.239502 14 1 0 -0.952561 -2.616722 1.092166 15 1 0 1.434064 -2.510022 1.128818 16 1 0 1.343181 -0.823749 1.829580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370713 0.000000 3 C 2.447469 1.386266 0.000000 4 C 2.878804 2.407759 1.389249 0.000000 5 C 3.086264 3.154562 2.728124 1.967305 0.000000 6 C 2.393261 2.891104 3.105545 2.818089 1.388331 7 H 1.044378 2.190668 2.856308 2.767357 2.662425 8 H 1.077231 2.092611 3.374207 3.933721 3.899695 9 H 2.087312 1.074558 2.111146 3.359448 4.035359 10 H 3.382442 2.120793 1.073436 2.136695 3.417723 11 H 3.952628 3.376866 2.134749 1.074699 2.485142 12 H 2.670017 2.647027 2.072461 1.065113 2.272705 13 H 3.891995 3.687327 3.078708 2.491681 1.092105 14 H 3.737282 3.991427 3.504899 2.408414 1.079783 15 H 2.693158 3.579723 3.964236 3.560918 2.160436 16 H 2.413608 2.697138 3.133217 3.281903 2.112735 6 7 8 9 10 6 C 0.000000 7 H 1.993535 0.000000 8 H 2.907308 1.753760 0.000000 9 H 3.646701 3.071140 2.343695 0.000000 10 H 3.902586 3.894737 4.190867 2.398531 0.000000 11 H 3.632973 3.800374 5.005907 4.235576 2.463854 12 H 2.890039 2.289722 3.732827 3.700254 3.001856 13 H 2.087528 3.644135 4.642466 4.403413 3.453887 14 H 2.068502 3.059475 4.568687 4.956939 4.240686 15 H 1.073334 2.003738 3.008138 4.346143 4.856654 16 H 1.058785 2.446387 2.677412 3.168885 3.758922 11 12 13 14 15 11 H 0.000000 12 H 1.783683 0.000000 13 H 2.699350 3.112501 0.000000 14 H 2.691353 2.384843 1.772860 0.000000 15 H 4.383057 3.335925 2.960152 2.389290 0.000000 16 H 4.122567 3.555876 2.431096 3.004824 1.828344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012366 1.230827 0.495935 2 6 0 1.494693 0.181743 -0.242738 3 6 0 0.947656 -1.091653 -0.273482 4 6 0 -0.185542 -1.386815 0.474019 5 6 0 -1.633618 -0.215932 -0.160330 6 6 0 -1.243018 1.109455 -0.295402 7 1 0 0.165373 1.284805 1.104552 8 1 0 1.390126 2.211030 0.257344 9 1 0 2.275352 0.405437 -0.946447 10 1 0 1.280258 -1.775282 -1.031302 11 1 0 -0.586758 -2.383664 0.456884 12 1 0 -0.201899 -0.949472 1.445064 13 1 0 -1.992058 -0.671511 -1.085891 14 1 0 -2.363115 -0.368472 0.621012 15 1 0 -1.597922 1.880105 0.362008 16 1 0 -0.724582 1.401277 -1.171238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5488451 3.6062454 2.3311444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.1425524200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.003358 -0.004932 0.024148 Ang= -2.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724180. 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) = -231.568801778 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014903841 0.015128595 0.033616419 2 6 -0.002492953 -0.001097280 -0.009158218 3 6 -0.000183860 0.002060685 0.006212396 4 6 0.003497380 0.001302609 -0.004123119 5 6 -0.003538462 -0.021079415 0.024381171 6 6 0.004887661 0.010260743 -0.002078736 7 1 -0.017917978 -0.013573319 -0.033179973 8 1 0.000527545 0.001176527 -0.004354056 9 1 -0.000161372 0.001245475 -0.003971549 10 1 -0.000282136 0.000250984 -0.000088685 11 1 0.000525658 -0.000365905 0.005777307 12 1 0.000046110 -0.008713369 -0.004694605 13 1 -0.002976713 0.012407301 -0.018857820 14 1 -0.003768996 0.001647949 -0.004413181 15 1 -0.000270205 0.002000950 -0.001342550 16 1 0.007204478 -0.002652531 0.016275200 ------------------------------------------------------------------- Cartesian Forces: Max 0.033616419 RMS 0.010793077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019062080 RMS 0.004315172 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07521 0.00211 0.00528 0.00882 0.01019 Eigenvalues --- 0.01315 0.01514 0.02131 0.02368 0.03041 Eigenvalues --- 0.03443 0.04114 0.04779 0.05839 0.06386 Eigenvalues --- 0.07021 0.07676 0.08075 0.10927 0.13154 Eigenvalues --- 0.14123 0.14571 0.16485 0.18555 0.20873 Eigenvalues --- 0.23157 0.26754 0.28454 0.31220 0.33604 Eigenvalues --- 0.33831 0.34054 0.35846 0.36097 0.36155 Eigenvalues --- 0.36651 0.37230 0.37893 0.52382 0.55561 Eigenvalues --- 0.61685 0.722031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D24 R2 1 0.46076 0.28466 0.26554 0.24044 0.23553 D41 D40 A17 D48 D46 1 0.22886 0.21154 -0.20608 0.16551 0.16260 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02341 -0.06108 -0.00352 -0.07521 2 R2 -0.42369 0.23553 0.00776 0.00211 3 R3 -0.00310 -0.06149 0.00655 0.00528 4 R4 0.00299 0.01051 0.00408 0.00882 5 R5 -0.02863 0.07348 0.00321 0.01019 6 R6 0.00138 -0.00122 0.00072 0.01315 7 R7 0.01148 -0.08145 0.00294 0.01514 8 R8 0.00148 0.00046 0.00464 0.02131 9 R9 -0.44520 0.46076 0.00269 0.02368 10 R10 0.00372 0.00134 0.00722 0.03041 11 R11 0.00398 -0.06897 0.00550 0.03443 12 R12 0.03216 -0.09645 -0.00244 0.04114 13 R13 -0.00244 -0.01815 0.00089 0.04779 14 R14 0.00180 -0.00075 0.00177 0.05839 15 R15 0.00204 0.00139 -0.00002 0.06386 16 R16 0.00370 0.10788 0.00143 0.07021 17 R17 -0.04090 -0.01501 0.00103 0.07676 18 A1 -0.00854 0.00972 -0.00035 0.08075 19 A2 0.03254 0.00115 -0.00016 0.10927 20 A3 -0.00949 0.01479 0.00269 0.13154 21 A4 0.08960 -0.09562 -0.00359 0.14123 22 A5 0.02013 0.00403 0.00118 0.14571 23 A6 0.00247 -0.03895 -0.00219 0.16485 24 A7 0.01636 0.00535 0.00922 0.18555 25 A8 -0.01065 0.00475 -0.00056 0.20873 26 A9 -0.00411 -0.01130 -0.00170 0.23157 27 A10 0.00939 0.05068 0.01933 0.26754 28 A11 0.00094 -0.04160 -0.00011 0.28454 29 A12 -0.00678 -0.01295 0.00522 0.31220 30 A13 0.02886 -0.07515 -0.00218 0.33604 31 A14 -0.02635 0.01957 -0.00503 0.33831 32 A15 -0.01682 0.10356 0.00129 0.34054 33 A16 -0.01778 0.06096 0.00708 0.35846 34 A17 0.07004 -0.20608 0.00039 0.36097 35 A18 -0.00793 0.02125 0.00029 0.36155 36 A19 0.03808 -0.01550 -0.00044 0.36651 37 A20 0.01307 -0.10041 -0.00271 0.37230 38 A21 -0.02207 -0.02716 -0.00168 0.37893 39 A22 0.00215 0.04157 0.01319 0.52382 40 A23 -0.02482 0.03262 0.01815 0.55561 41 A24 -0.00680 0.05288 -0.00439 0.61685 42 A25 0.03770 0.01953 0.02000 0.72203 43 A26 -0.00582 -0.04629 0.000001000.00000 44 A27 0.05256 -0.09323 0.000001000.00000 45 A28 -0.02178 0.05650 0.000001000.00000 46 A29 -0.00290 -0.02408 0.000001000.00000 47 A30 0.00920 -0.01153 0.000001000.00000 48 A31 -0.06938 0.02244 0.000001000.00000 49 A32 -0.07685 0.10956 0.000001000.00000 50 D1 0.06091 -0.02115 0.000001000.00000 51 D2 0.07337 -0.03181 0.000001000.00000 52 D3 0.16102 -0.14734 0.000001000.00000 53 D4 0.17349 -0.15800 0.000001000.00000 54 D5 0.04574 -0.03694 0.000001000.00000 55 D6 0.05821 -0.04760 0.000001000.00000 56 D7 0.01091 -0.07699 0.000001000.00000 57 D8 -0.00388 -0.02899 0.000001000.00000 58 D9 0.00527 -0.02929 0.000001000.00000 59 D10 0.00719 -0.11994 0.000001000.00000 60 D11 -0.00760 -0.07194 0.000001000.00000 61 D12 0.00154 -0.07224 0.000001000.00000 62 D13 0.00329 -0.05513 0.000001000.00000 63 D14 -0.01150 -0.00713 0.000001000.00000 64 D15 -0.00236 -0.00743 0.000001000.00000 65 D16 -0.07403 0.08587 0.000001000.00000 66 D17 0.03430 -0.01290 0.000001000.00000 67 D18 -0.00488 -0.00332 0.000001000.00000 68 D19 0.01207 -0.02464 0.000001000.00000 69 D20 -0.01697 0.00618 0.000001000.00000 70 D21 -0.00002 -0.01514 0.000001000.00000 71 D22 -0.08555 0.00148 0.000001000.00000 72 D23 -0.10355 0.03383 0.000001000.00000 73 D24 -0.17602 0.24044 0.000001000.00000 74 D25 -0.10373 0.02659 0.000001000.00000 75 D26 -0.12173 0.05893 0.000001000.00000 76 D27 -0.19420 0.26554 0.000001000.00000 77 D28 0.11234 -0.06038 0.000001000.00000 78 D29 0.14889 -0.09006 0.000001000.00000 79 D30 0.13727 -0.07522 0.000001000.00000 80 D31 0.13783 -0.07637 0.000001000.00000 81 D32 0.17437 -0.10606 0.000001000.00000 82 D33 0.16275 -0.09122 0.000001000.00000 83 D34 0.12622 -0.04151 0.000001000.00000 84 D35 0.16276 -0.07119 0.000001000.00000 85 D36 0.15114 -0.05636 0.000001000.00000 86 D37 -0.07942 0.09732 0.000001000.00000 87 D38 -0.08928 0.11464 0.000001000.00000 88 D39 0.00114 -0.00731 0.000001000.00000 89 D40 -0.12783 0.21154 0.000001000.00000 90 D41 -0.13768 0.22886 0.000001000.00000 91 D42 -0.04727 0.10690 0.000001000.00000 92 D43 -0.09869 0.07397 0.000001000.00000 93 D44 -0.10855 0.09130 0.000001000.00000 94 D45 -0.01813 -0.03066 0.000001000.00000 95 D46 -0.18984 0.16260 0.000001000.00000 96 D47 -0.22751 0.28466 0.000001000.00000 97 D48 -0.18902 0.16551 0.000001000.00000 RFO step: Lambda0=1.640875230D-04 Lambda=-1.39881871D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03846768 RMS(Int)= 0.00253542 Iteration 2 RMS(Cart)= 0.00191715 RMS(Int)= 0.00082822 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00082820 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59027 -0.00034 0.00000 -0.00797 -0.00815 2.58212 R2 4.52261 0.00683 0.00000 0.04885 0.04775 4.57035 R3 1.97359 0.01906 0.00000 0.06798 0.06827 2.04186 R4 2.03567 0.00031 0.00000 -0.00194 -0.00194 2.03373 R5 2.61966 0.00025 0.00000 0.00776 0.00790 2.62757 R6 2.03062 0.00044 0.00000 0.00124 0.00124 2.03186 R7 2.62530 0.00213 0.00000 0.00282 0.00317 2.62847 R8 2.02850 0.00031 0.00000 -0.00011 -0.00011 2.02839 R9 3.71767 -0.00443 0.00000 -0.02695 -0.02646 3.69120 R10 2.03089 0.00016 0.00000 0.00270 0.00270 2.03358 R11 2.01277 0.00891 0.00000 0.00695 0.00695 2.01972 R12 2.62357 0.01065 0.00000 0.01088 0.00980 2.63336 R13 2.06378 -0.01207 0.00000 -0.02416 -0.02477 2.03901 R14 2.04049 0.00096 0.00000 0.00306 0.00306 2.04356 R15 2.02831 -0.00145 0.00000 -0.00277 -0.00277 2.02554 R16 2.00081 0.00828 0.00000 0.02923 0.02923 2.03005 R17 6.88642 0.00168 0.00000 0.22107 0.22191 7.10833 A1 1.68566 -0.00055 0.00000 -0.01452 -0.01407 1.67158 A2 2.26396 -0.00032 0.00000 0.00324 0.00047 2.26443 A3 2.04167 0.00088 0.00000 0.00937 0.00836 2.05003 A4 0.96554 0.00815 0.00000 0.07424 0.07391 1.03945 A5 1.87904 0.00045 0.00000 0.04670 0.04614 1.92518 A6 1.94598 0.00194 0.00000 0.01716 0.01392 1.95990 A7 2.18479 -0.00033 0.00000 0.00658 0.00578 2.19057 A8 2.03670 0.00050 0.00000 -0.00225 -0.00194 2.03476 A9 2.05261 -0.00011 0.00000 -0.00714 -0.00691 2.04569 A10 2.10031 0.00028 0.00000 -0.00234 -0.00284 2.09747 A11 2.06962 0.00000 0.00000 -0.00570 -0.00599 2.06363 A12 2.09127 -0.00026 0.00000 -0.00147 -0.00178 2.08949 A13 1.87597 0.00038 0.00000 -0.01525 -0.01596 1.86001 A14 2.08635 0.00011 0.00000 -0.00822 -0.00994 2.07640 A15 1.99965 0.00304 0.00000 0.02410 0.02408 2.02373 A16 1.84639 -0.00416 0.00000 -0.05316 -0.05380 1.79259 A17 1.60909 -0.00021 0.00000 0.04111 0.04113 1.65022 A18 1.97106 -0.00020 0.00000 0.01006 0.01075 1.98182 A19 1.97411 0.00060 0.00000 -0.02318 -0.02489 1.94922 A20 1.84064 0.00025 0.00000 0.05747 0.05812 1.89875 A21 1.75166 -0.00383 0.00000 -0.04389 -0.04474 1.70693 A22 1.99120 -0.00263 0.00000 0.02784 0.02712 2.01832 A23 1.97723 0.00303 0.00000 -0.01841 -0.01964 1.95760 A24 1.90985 0.00239 0.00000 -0.00361 -0.00245 1.90739 A25 1.85603 -0.00337 0.00000 0.02127 0.02019 1.87622 A26 1.64353 0.00063 0.00000 -0.03616 -0.03572 1.60781 A27 1.36750 0.00738 0.00000 0.02387 0.02382 1.39131 A28 2.13273 -0.00202 0.00000 -0.00812 -0.00779 2.12494 A29 2.07301 0.00310 0.00000 0.01376 0.01319 2.08620 A30 2.06085 -0.00189 0.00000 -0.00691 -0.00666 2.05419 A31 1.67308 -0.00757 0.00000 -0.07996 -0.07920 1.59388 A32 0.38265 -0.00098 0.00000 -0.01810 -0.01729 0.36536 D1 -0.92013 -0.00165 0.00000 0.02196 0.02210 -0.89803 D2 2.07294 -0.00114 0.00000 -0.00154 -0.00176 2.07118 D3 -0.05526 0.00950 0.00000 0.11071 0.11146 0.05621 D4 2.93781 0.01001 0.00000 0.08721 0.08760 3.02541 D5 -2.90399 -0.00215 0.00000 -0.02739 -0.02669 -2.93068 D6 0.08908 -0.00164 0.00000 -0.05089 -0.05055 0.03852 D7 0.87441 0.00180 0.00000 -0.05940 -0.05932 0.81509 D8 3.06161 -0.00113 0.00000 -0.07674 -0.07673 2.98487 D9 -1.16509 -0.00337 0.00000 -0.07739 -0.07768 -1.24277 D10 -1.47506 0.00600 0.00000 -0.03751 -0.03652 -1.51158 D11 0.71213 0.00306 0.00000 -0.05485 -0.05393 0.65820 D12 2.76862 0.00082 0.00000 -0.05549 -0.05488 2.71374 D13 2.98738 0.00267 0.00000 -0.04027 -0.04103 2.94635 D14 -1.10861 -0.00026 0.00000 -0.05761 -0.05844 -1.16706 D15 0.94788 -0.00251 0.00000 -0.05825 -0.05939 0.88848 D16 -0.68680 -0.00710 0.00000 -0.08738 -0.08518 -0.77199 D17 2.17464 0.00393 0.00000 0.04383 0.04665 2.22129 D18 0.00947 0.00037 0.00000 -0.01262 -0.01259 -0.00312 D19 2.92694 0.00048 0.00000 -0.06056 -0.06067 2.86627 D20 -2.98238 -0.00019 0.00000 0.01068 0.01102 -2.97136 D21 -0.06490 -0.00009 0.00000 -0.03726 -0.03706 -0.10196 D22 1.06218 0.00227 0.00000 0.05623 0.05583 1.11800 D23 -3.11917 -0.00292 0.00000 -0.03384 -0.03397 3.13004 D24 -0.69792 0.00107 0.00000 0.00619 0.00598 -0.69194 D25 -1.85252 0.00213 0.00000 0.10531 0.10516 -1.74736 D26 0.24932 -0.00306 0.00000 0.01524 0.01536 0.26468 D27 2.67057 0.00093 0.00000 0.05526 0.05531 2.72588 D28 -0.81359 0.00011 0.00000 -0.08939 -0.08837 -0.90196 D29 1.37399 -0.00264 0.00000 -0.02778 -0.02722 1.34676 D30 -2.92538 -0.00143 0.00000 -0.03003 -0.03011 -2.95549 D31 -3.06112 0.00236 0.00000 -0.03646 -0.03666 -3.09778 D32 -0.87355 -0.00039 0.00000 0.02515 0.02449 -0.84906 D33 1.11027 0.00082 0.00000 0.02290 0.02160 1.13188 D34 1.22214 0.00335 0.00000 -0.05145 -0.05072 1.17142 D35 -2.87347 0.00060 0.00000 0.01017 0.01043 -2.86304 D36 -0.88965 0.00181 0.00000 0.00792 0.00754 -0.88211 D37 -0.06852 -0.00071 0.00000 0.07954 0.07939 0.01088 D38 -1.91699 0.00195 0.00000 0.11395 0.11395 -1.80304 D39 1.42319 0.00691 0.00000 0.12209 0.12195 1.54514 D40 -2.17245 0.00048 0.00000 -0.00033 -0.00049 -2.17295 D41 2.26226 0.00314 0.00000 0.03408 0.03406 2.29632 D42 -0.68075 0.00811 0.00000 0.04222 0.04206 -0.63868 D43 1.91006 -0.00321 0.00000 -0.00325 -0.00304 1.90702 D44 0.06159 -0.00055 0.00000 0.03116 0.03152 0.09310 D45 -2.88142 0.00441 0.00000 0.03930 0.03952 -2.84190 D46 0.78149 0.00241 0.00000 0.01025 0.01156 0.79304 D47 3.01702 0.00643 0.00000 0.00448 0.00448 3.02151 D48 2.75477 0.00852 0.00000 0.03381 0.03285 2.78762 Item Value Threshold Converged? Maximum Force 0.019062 0.000450 NO RMS Force 0.004315 0.000300 NO Maximum Displacement 0.157249 0.001800 NO RMS Displacement 0.039388 0.001200 NO Predicted change in Energy=-7.895816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602021 -0.375189 -0.530466 2 6 0 0.776189 0.695086 -0.331575 3 6 0 -0.600411 0.629697 -0.147058 4 6 0 -1.249801 -0.600272 -0.159137 5 6 0 -0.564922 -1.606858 1.368316 6 6 0 0.828179 -1.638248 1.381373 7 1 0 1.362031 -1.424177 -0.628038 8 1 0 2.662170 -0.203706 -0.460500 9 1 0 1.251447 1.643205 -0.154691 10 1 0 -1.100987 1.491842 0.250773 11 1 0 -2.314243 -0.629220 -0.003661 12 1 0 -0.905099 -1.304042 -0.885910 13 1 0 -1.032034 -1.235182 2.267147 14 1 0 -0.992241 -2.567321 1.114651 15 1 0 1.375615 -2.508485 1.078208 16 1 0 1.370846 -0.854314 1.876329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366399 0.000000 3 C 2.451021 1.390449 0.000000 4 C 2.884690 2.410875 1.390927 0.000000 5 C 3.133373 3.160246 2.701814 1.953301 0.000000 6 C 2.418527 2.895054 3.085538 2.787215 1.393517 7 H 1.080505 2.218643 2.881131 2.778552 2.780638 8 H 1.076205 2.093173 3.381898 3.943551 3.965795 9 H 2.082793 1.075215 2.111074 3.359977 4.022643 10 H 3.376743 2.120788 1.073378 2.137080 3.337396 11 H 3.959694 3.378177 2.131351 1.076126 2.428625 12 H 2.697176 2.670304 2.092387 1.068790 2.299772 13 H 3.937572 3.707959 3.080983 2.517417 1.078997 14 H 3.773864 3.982739 3.459243 2.357574 1.081404 15 H 2.681425 3.551009 3.905655 3.473486 2.159346 16 H 2.464886 2.762082 3.190961 3.327980 2.138130 6 7 8 9 10 6 C 0.000000 7 H 2.090109 0.000000 8 H 2.968826 1.791083 0.000000 9 H 3.647818 3.105659 2.344086 0.000000 10 H 3.846739 3.916878 4.188334 2.391915 0.000000 11 H 3.579284 3.812714 5.015421 4.230942 2.456752 12 H 2.873415 2.284908 3.757275 3.724464 3.024465 13 H 2.099393 3.761564 4.706500 4.400534 3.392223 14 H 2.061128 3.144255 4.628444 4.936992 4.151495 15 H 1.071871 2.021679 3.055299 4.332665 4.777114 16 H 1.074254 2.568400 2.748013 3.221319 3.775822 11 12 13 14 15 11 H 0.000000 12 H 1.794278 0.000000 13 H 2.677278 3.156362 0.000000 14 H 2.598951 2.367638 1.761938 0.000000 15 H 4.279851 3.241928 2.971808 2.368867 0.000000 16 H 4.143055 3.607235 2.464068 3.016410 1.836655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148318 1.148959 0.471845 2 6 0 1.507182 0.050318 -0.257025 3 6 0 0.832699 -1.165510 -0.270531 4 6 0 -0.308495 -1.340624 0.505155 5 6 0 -1.648726 -0.099939 -0.187568 6 6 0 -1.150456 1.198296 -0.278140 7 1 0 0.343406 1.274267 1.181708 8 1 0 1.636822 2.079474 0.240061 9 1 0 2.282660 0.190495 -0.988511 10 1 0 1.050121 -1.858119 -1.061201 11 1 0 -0.821415 -2.286056 0.471722 12 1 0 -0.283280 -0.902708 1.479786 13 1 0 -2.060952 -0.506439 -1.098096 14 1 0 -2.371716 -0.204698 0.609769 15 1 0 -1.409470 1.953065 0.437501 16 1 0 -0.649308 1.511716 -1.175157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591880 3.5740089 2.3344509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.7315102316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999017 0.001765 -0.004520 0.044071 Ang= 5.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724192. 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) = -231.575054493 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005399175 -0.016952147 0.026262231 2 6 -0.007827376 0.002194788 -0.005637928 3 6 0.003783601 -0.000729208 0.003991312 4 6 -0.001220838 0.006036161 0.001270731 5 6 0.008886878 -0.030746424 0.009886024 6 6 0.008276556 0.018162467 0.003562080 7 1 -0.009034887 0.016484107 -0.025704921 8 1 0.000266472 -0.000287872 -0.001800263 9 1 0.000054858 0.000859580 -0.003527134 10 1 -0.001209408 0.000635357 -0.002221043 11 1 0.000882248 -0.000095063 0.001852676 12 1 -0.000035332 -0.005919609 -0.001552755 13 1 -0.005180071 0.018186037 -0.012233834 14 1 -0.003763923 0.001855166 -0.002734192 15 1 0.000140702 0.001074183 0.000014760 16 1 0.000581344 -0.010757523 0.008572257 ------------------------------------------------------------------- Cartesian Forces: Max 0.030746424 RMS 0.009692913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009279395 RMS 0.003132767 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07515 -0.00018 0.00714 0.00938 0.01053 Eigenvalues --- 0.01316 0.01476 0.02174 0.02477 0.03090 Eigenvalues --- 0.03435 0.04102 0.04748 0.05765 0.06391 Eigenvalues --- 0.06989 0.07670 0.08039 0.10871 0.12937 Eigenvalues --- 0.13959 0.14448 0.16386 0.18422 0.20927 Eigenvalues --- 0.23147 0.26933 0.28844 0.31196 0.33689 Eigenvalues --- 0.33920 0.34274 0.35884 0.36091 0.36135 Eigenvalues --- 0.36647 0.37229 0.37753 0.52266 0.55493 Eigenvalues --- 0.61641 0.721461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D24 R2 1 0.45754 0.28672 0.26754 0.24119 0.23617 D41 D40 A17 D48 D46 1 0.22943 0.21068 -0.20385 0.16814 0.16390 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02359 -0.06048 -0.00057 -0.07515 2 R2 -0.42807 0.23617 0.00638 -0.00018 3 R3 -0.00585 -0.06663 0.00168 0.00714 4 R4 0.00305 0.01039 -0.00233 0.00938 5 R5 -0.03054 0.07358 0.00347 0.01053 6 R6 0.00129 -0.00117 -0.00002 0.01316 7 R7 0.00950 -0.08019 -0.00141 0.01476 8 R8 0.00145 0.00044 0.00160 0.02174 9 R9 -0.44503 0.45754 -0.00086 0.02477 10 R10 0.00356 0.00117 0.00322 0.03090 11 R11 0.00360 -0.06821 0.00306 0.03435 12 R12 0.03116 -0.09439 -0.00117 0.04102 13 R13 -0.00127 -0.01531 0.00019 0.04748 14 R14 0.00162 -0.00075 0.00088 0.05765 15 R15 0.00212 0.00118 0.00078 0.06391 16 R16 0.00225 0.10583 0.00038 0.06989 17 R17 -0.05194 -0.00831 0.00247 0.07670 18 A1 -0.00731 0.00706 0.00090 0.08039 19 A2 0.02832 0.00663 0.00089 0.10871 20 A3 -0.01307 0.01738 0.00031 0.12937 21 A4 0.08658 -0.09182 -0.00139 0.13959 22 A5 0.01755 0.00575 0.00008 0.14448 23 A6 -0.00244 -0.03578 0.00100 0.16386 24 A7 0.01715 0.00543 0.00592 0.18422 25 A8 -0.01090 0.00415 0.00604 0.20927 26 A9 -0.00423 -0.01100 0.00156 0.23147 27 A10 0.00842 0.05038 -0.00316 0.26933 28 A11 0.00257 -0.04196 -0.01037 0.28844 29 A12 -0.00602 -0.01317 0.00195 0.31196 30 A13 0.03257 -0.07614 0.00481 0.33689 31 A14 -0.02529 0.01753 0.00172 0.33920 32 A15 -0.01945 0.10532 -0.00832 0.34274 33 A16 -0.01813 0.06149 -0.00273 0.35884 34 A17 0.06721 -0.20385 -0.00049 0.36091 35 A18 -0.00594 0.01505 0.00002 0.36135 36 A19 0.04104 -0.01791 0.00013 0.36647 37 A20 0.00713 -0.09625 0.00142 0.37229 38 A21 -0.02244 -0.02515 0.00367 0.37753 39 A22 0.00078 0.04262 0.00889 0.52266 40 A23 -0.02374 0.03132 0.00893 0.55493 41 A24 -0.00583 0.05145 -0.00489 0.61641 42 A25 0.03807 0.01818 0.01886 0.72146 43 A26 -0.00198 -0.04710 0.000001000.00000 44 A27 0.04707 -0.08927 0.000001000.00000 45 A28 -0.02259 0.05861 0.000001000.00000 46 A29 -0.00376 -0.02415 0.000001000.00000 47 A30 0.01042 -0.01287 0.000001000.00000 48 A31 -0.06570 0.02062 0.000001000.00000 49 A32 -0.07398 0.10885 0.000001000.00000 50 D1 0.05812 -0.02075 0.000001000.00000 51 D2 0.07160 -0.03185 0.000001000.00000 52 D3 0.15761 -0.14397 0.000001000.00000 53 D4 0.17109 -0.15507 0.000001000.00000 54 D5 0.04676 -0.03848 0.000001000.00000 55 D6 0.06024 -0.04958 0.000001000.00000 56 D7 0.01707 -0.08213 0.000001000.00000 57 D8 0.00175 -0.03326 0.000001000.00000 58 D9 0.01020 -0.03282 0.000001000.00000 59 D10 0.01291 -0.12337 0.000001000.00000 60 D11 -0.00241 -0.07450 0.000001000.00000 61 D12 0.00604 -0.07406 0.000001000.00000 62 D13 0.00490 -0.05706 0.000001000.00000 63 D14 -0.01041 -0.00819 0.000001000.00000 64 D15 -0.00197 -0.00775 0.000001000.00000 65 D16 -0.06881 0.07911 0.000001000.00000 66 D17 0.03653 -0.01842 0.000001000.00000 67 D18 -0.00376 -0.00499 0.000001000.00000 68 D19 0.01559 -0.02674 0.000001000.00000 69 D20 -0.01675 0.00481 0.000001000.00000 70 D21 0.00261 -0.01694 0.000001000.00000 71 D22 -0.08520 -0.00041 0.000001000.00000 72 D23 -0.09894 0.03174 0.000001000.00000 73 D24 -0.17563 0.24119 0.000001000.00000 74 D25 -0.10622 0.02593 0.000001000.00000 75 D26 -0.11996 0.05808 0.000001000.00000 76 D27 -0.19665 0.26754 0.000001000.00000 77 D28 0.11364 -0.05942 0.000001000.00000 78 D29 0.15132 -0.09240 0.000001000.00000 79 D30 0.13738 -0.07539 0.000001000.00000 80 D31 0.13637 -0.07470 0.000001000.00000 81 D32 0.17406 -0.10768 0.000001000.00000 82 D33 0.16011 -0.09067 0.000001000.00000 83 D34 0.12680 -0.04382 0.000001000.00000 84 D35 0.16448 -0.07680 0.000001000.00000 85 D36 0.15054 -0.05979 0.000001000.00000 86 D37 -0.07790 0.09729 0.000001000.00000 87 D38 -0.09182 0.11603 0.000001000.00000 88 D39 -0.00202 -0.00566 0.000001000.00000 89 D40 -0.12396 0.21068 0.000001000.00000 90 D41 -0.13788 0.22943 0.000001000.00000 91 D42 -0.04807 0.10773 0.000001000.00000 92 D43 -0.09524 0.07408 0.000001000.00000 93 D44 -0.10916 0.09282 0.000001000.00000 94 D45 -0.01935 -0.02887 0.000001000.00000 95 D46 -0.19081 0.16390 0.000001000.00000 96 D47 -0.22794 0.28672 0.000001000.00000 97 D48 -0.19014 0.16814 0.000001000.00000 RFO step: Lambda0=4.281861113D-06 Lambda=-8.64983526D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.04548148 RMS(Int)= 0.00287491 Iteration 2 RMS(Cart)= 0.00239405 RMS(Int)= 0.00109096 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00109095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58212 0.00393 0.00000 0.01640 0.01673 2.59885 R2 4.57035 0.00211 0.00000 0.00963 0.00994 4.58029 R3 2.04186 -0.00928 0.00000 -0.04622 -0.04576 1.99610 R4 2.03373 0.00010 0.00000 -0.00181 -0.00181 2.03192 R5 2.62757 -0.00328 0.00000 -0.01127 -0.01069 2.61687 R6 2.03186 0.00020 0.00000 0.00133 0.00133 2.03319 R7 2.62847 -0.00059 0.00000 0.01404 0.01432 2.64279 R8 2.02839 0.00025 0.00000 -0.00036 -0.00036 2.02803 R9 3.69120 -0.00205 0.00000 -0.05771 -0.05659 3.63461 R10 2.03358 -0.00060 0.00000 -0.00146 -0.00146 2.03212 R11 2.01972 0.00494 0.00000 0.01362 0.01362 2.03334 R12 2.63336 0.00564 0.00000 -0.00952 -0.00930 2.62407 R13 2.03901 -0.00256 0.00000 0.01485 0.01684 2.05585 R14 2.04356 0.00048 0.00000 0.00016 0.00016 2.04371 R15 2.02554 -0.00080 0.00000 -0.00398 -0.00398 2.02156 R16 2.03005 -0.00361 0.00000 0.00659 0.00659 2.03663 R17 7.10833 0.00081 0.00000 0.22259 0.22066 7.32899 A1 1.67158 0.00076 0.00000 0.00014 -0.00147 1.67011 A2 2.26443 -0.00036 0.00000 0.00738 0.00354 2.26798 A3 2.05003 0.00101 0.00000 0.01300 0.01175 2.06178 A4 1.03945 0.00645 0.00000 0.08642 0.08834 1.12779 A5 1.92518 -0.00117 0.00000 0.02482 0.02481 1.94999 A6 1.95990 0.00041 0.00000 -0.00310 -0.00648 1.95342 A7 2.19057 0.00022 0.00000 0.03631 0.03575 2.22631 A8 2.03476 -0.00001 0.00000 -0.02617 -0.02580 2.00896 A9 2.04569 -0.00012 0.00000 -0.01050 -0.01042 2.03527 A10 2.09747 0.00020 0.00000 -0.00602 -0.00652 2.09095 A11 2.06363 0.00025 0.00000 0.00405 0.00424 2.06787 A12 2.08949 -0.00039 0.00000 -0.00052 -0.00042 2.08908 A13 1.86001 0.00053 0.00000 -0.01155 -0.01129 1.84872 A14 2.07640 -0.00061 0.00000 0.00744 0.00764 2.08404 A15 2.02373 0.00249 0.00000 -0.01776 -0.01806 2.00567 A16 1.79259 -0.00012 0.00000 0.00485 0.00499 1.79757 A17 1.65022 -0.00290 0.00000 0.03699 0.03669 1.68691 A18 1.98182 -0.00032 0.00000 -0.00883 -0.00912 1.97270 A19 1.94922 0.00391 0.00000 0.01385 0.01102 1.96024 A20 1.89875 -0.00119 0.00000 0.03741 0.03971 1.93846 A21 1.70693 -0.00288 0.00000 -0.02523 -0.02429 1.68263 A22 2.01832 -0.00489 0.00000 -0.01793 -0.01819 2.00013 A23 1.95760 0.00249 0.00000 0.01228 0.01235 1.96994 A24 1.90739 0.00296 0.00000 -0.02036 -0.02063 1.88676 A25 1.87622 -0.00509 0.00000 0.00839 0.00789 1.88411 A26 1.60781 0.00165 0.00000 0.00447 0.00475 1.61256 A27 1.39131 0.00725 0.00000 0.02757 0.02774 1.41906 A28 2.12494 -0.00121 0.00000 0.02256 0.02213 2.14707 A29 2.08620 0.00196 0.00000 -0.02148 -0.02174 2.06446 A30 2.05419 -0.00146 0.00000 -0.01021 -0.01060 2.04359 A31 1.59388 -0.00393 0.00000 -0.11188 -0.11232 1.48156 A32 0.36536 0.00285 0.00000 0.03639 0.03832 0.40368 D1 -0.89803 -0.00183 0.00000 0.05552 0.05599 -0.84203 D2 2.07118 -0.00121 0.00000 0.05137 0.05100 2.12218 D3 0.05621 0.00797 0.00000 0.17159 0.17368 0.22988 D4 3.02541 0.00859 0.00000 0.16744 0.16868 -3.08909 D5 -2.93068 -0.00129 0.00000 0.02116 0.02276 -2.90792 D6 0.03852 -0.00067 0.00000 0.01701 0.01777 0.05629 D7 0.81509 0.00097 0.00000 -0.10761 -0.10640 0.70869 D8 2.98487 -0.00098 0.00000 -0.07924 -0.07825 2.90663 D9 -1.24277 -0.00317 0.00000 -0.09194 -0.09098 -1.33375 D10 -1.51158 0.00464 0.00000 -0.08074 -0.08057 -1.59215 D11 0.65820 0.00268 0.00000 -0.05236 -0.05241 0.60579 D12 2.71374 0.00050 0.00000 -0.06507 -0.06515 2.64859 D13 2.94635 0.00207 0.00000 -0.08422 -0.08477 2.86158 D14 -1.16706 0.00011 0.00000 -0.05585 -0.05662 -1.22368 D15 0.88848 -0.00207 0.00000 -0.06855 -0.06935 0.81913 D16 -0.77199 -0.00678 0.00000 -0.12676 -0.12295 -0.89493 D17 2.22129 0.00214 0.00000 0.01857 0.02177 2.24306 D18 -0.00312 0.00060 0.00000 -0.02300 -0.02269 -0.02581 D19 2.86627 0.00079 0.00000 -0.03321 -0.03349 2.83278 D20 -2.97136 -0.00004 0.00000 -0.01748 -0.01636 -2.98772 D21 -0.10196 0.00015 0.00000 -0.02769 -0.02717 -0.12913 D22 1.11800 -0.00157 0.00000 0.01228 0.01152 1.12953 D23 3.13004 -0.00168 0.00000 0.01422 0.01389 -3.13925 D24 -0.69194 0.00053 0.00000 -0.01759 -0.01792 -0.70986 D25 -1.74736 -0.00186 0.00000 0.02195 0.02175 -1.72561 D26 0.26468 -0.00198 0.00000 0.02389 0.02412 0.28880 D27 2.72588 0.00023 0.00000 -0.00792 -0.00769 2.71819 D28 -0.90196 0.00182 0.00000 -0.07064 -0.07055 -0.97251 D29 1.34676 -0.00259 0.00000 -0.05440 -0.05364 1.29312 D30 -2.95549 -0.00093 0.00000 -0.07648 -0.07578 -3.03127 D31 -3.09778 0.00232 0.00000 -0.07611 -0.07641 3.10900 D32 -0.84906 -0.00209 0.00000 -0.05987 -0.05949 -0.90855 D33 1.13188 -0.00043 0.00000 -0.08195 -0.08163 1.05025 D34 1.17142 0.00352 0.00000 -0.07847 -0.07891 1.09251 D35 -2.86304 -0.00089 0.00000 -0.06223 -0.06200 -2.92504 D36 -0.88211 0.00077 0.00000 -0.08431 -0.08413 -0.96624 D37 0.01088 -0.00201 0.00000 0.08866 0.08957 0.10045 D38 -1.80304 0.00012 0.00000 0.06619 0.06668 -1.73636 D39 1.54514 0.00435 0.00000 0.11970 0.12000 1.66515 D40 -2.17295 0.00028 0.00000 0.03974 0.03995 -2.13299 D41 2.29632 0.00240 0.00000 0.01727 0.01707 2.31338 D42 -0.63868 0.00663 0.00000 0.07078 0.07039 -0.56830 D43 1.90702 -0.00191 0.00000 0.07266 0.07314 1.98017 D44 0.09310 0.00021 0.00000 0.05019 0.05026 0.14336 D45 -2.84190 0.00444 0.00000 0.10370 0.10358 -2.73832 D46 0.79304 0.00482 0.00000 -0.01291 -0.01197 0.78108 D47 3.02151 0.00686 0.00000 -0.02845 -0.02694 2.99456 D48 2.78762 0.00753 0.00000 -0.01228 -0.01406 2.77356 Item Value Threshold Converged? Maximum Force 0.009279 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.163466 0.001800 NO RMS Displacement 0.046187 0.001200 NO Predicted change in Energy=-5.167860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635218 -0.362234 -0.507011 2 6 0 0.760513 0.685298 -0.337044 3 6 0 -0.610077 0.618817 -0.150747 4 6 0 -1.252241 -0.623535 -0.151861 5 6 0 -0.570917 -1.571100 1.376932 6 6 0 0.814319 -1.666722 1.363598 7 1 0 1.442510 -1.379850 -0.714541 8 1 0 2.688254 -0.162422 -0.421287 9 1 0 1.221986 1.644800 -0.182126 10 1 0 -1.114464 1.477638 0.248934 11 1 0 -2.317121 -0.667607 -0.008781 12 1 0 -0.898474 -1.316016 -0.895559 13 1 0 -0.988679 -1.175517 2.300261 14 1 0 -1.059250 -2.512086 1.163179 15 1 0 1.335039 -2.542979 1.038915 16 1 0 1.382144 -0.933668 1.912899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375253 0.000000 3 C 2.476032 1.384790 0.000000 4 C 2.920930 2.408011 1.398505 0.000000 5 C 3.142869 3.130775 2.670407 1.923354 0.000000 6 C 2.423786 2.902942 3.089633 2.766862 1.388596 7 H 1.056289 2.207364 2.919871 2.854874 2.909420 8 H 1.075248 2.107584 3.400369 3.976521 3.979970 9 H 2.074728 1.075919 2.100019 3.356794 3.998396 10 H 3.393720 2.118186 1.073185 2.143490 3.295850 11 H 3.995306 3.377860 2.142205 1.075353 2.405355 12 H 2.735007 2.658840 2.093202 1.075995 2.310103 13 H 3.927727 3.671197 3.061114 2.527262 1.087910 14 H 3.830347 3.973093 3.425012 2.309372 1.081487 15 H 2.689915 3.555997 3.898169 3.434564 2.165980 16 H 2.499309 2.840725 3.261562 3.361458 2.123211 6 7 8 9 10 6 C 0.000000 7 H 2.189882 0.000000 8 H 2.993388 1.766354 0.000000 9 H 3.677177 3.079058 2.339484 0.000000 10 H 3.853528 3.953687 4.195195 2.381755 0.000000 11 H 3.561962 3.891043 5.047688 4.231141 2.472828 12 H 2.856649 2.348840 3.797411 3.711033 3.026717 13 H 2.090316 3.878333 4.685406 4.359297 3.356039 14 H 2.065204 3.326650 4.698430 4.928852 4.093506 15 H 1.069764 2.106900 3.103294 4.363623 4.773835 16 H 1.077740 2.665738 2.783733 3.326150 3.849185 11 12 13 14 15 11 H 0.000000 12 H 1.794259 0.000000 13 H 2.711902 3.200179 0.000000 14 H 2.521474 2.386385 1.756232 0.000000 15 H 4.237094 3.199408 2.976678 2.397711 0.000000 16 H 4.177105 3.637972 2.414403 3.002314 1.831924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211678 1.129614 0.434923 2 6 0 1.499432 -0.025489 -0.253740 3 6 0 0.774565 -1.205370 -0.263301 4 6 0 -0.381140 -1.317458 0.516185 5 6 0 -1.630925 -0.047111 -0.207380 6 6 0 -1.112789 1.240709 -0.242759 7 1 0 0.520214 1.299670 1.215118 8 1 0 1.746560 2.024115 0.170483 9 1 0 2.291204 0.059611 -0.977243 10 1 0 0.953409 -1.909473 -1.053225 11 1 0 -0.937974 -2.237353 0.505634 12 1 0 -0.311133 -0.879053 1.496321 13 1 0 -2.040610 -0.396545 -1.152686 14 1 0 -2.387697 -0.174894 0.554579 15 1 0 -1.339326 1.980677 0.495836 16 1 0 -0.659574 1.583871 -1.158379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332536 3.5885365 2.3277870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5705677813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.002153 -0.002522 0.020980 Ang= 2.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724192. 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) = -231.578502220 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001733117 -0.005752715 0.027273761 2 6 -0.001134256 0.007559390 -0.004186066 3 6 0.004811150 -0.004331763 0.001291067 4 6 0.003814876 0.002751078 0.001656287 5 6 -0.007581221 -0.029426852 0.010641802 6 6 0.023357860 0.024990000 0.002334575 7 1 -0.013210512 -0.001841277 -0.022880040 8 1 0.000038625 0.002058841 -0.000323310 9 1 -0.000438432 0.000863427 -0.000551948 10 1 -0.000871628 0.001188087 -0.003310246 11 1 0.000138929 0.001166776 0.001972999 12 1 -0.001548370 -0.004008885 0.002924370 13 1 -0.003321374 0.016743663 -0.017356477 14 1 -0.001761175 0.000536166 -0.003188258 15 1 -0.000868137 -0.000681048 -0.001327482 16 1 0.000306784 -0.011814891 0.005028965 ------------------------------------------------------------------- Cartesian Forces: Max 0.029426852 RMS 0.009856374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015794319 RMS 0.003566070 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07534 -0.00185 0.00752 0.00946 0.01208 Eigenvalues --- 0.01317 0.01664 0.02155 0.02495 0.03067 Eigenvalues --- 0.03410 0.04093 0.04745 0.05828 0.06498 Eigenvalues --- 0.06959 0.07705 0.08038 0.10790 0.12817 Eigenvalues --- 0.13953 0.14439 0.16440 0.18524 0.20701 Eigenvalues --- 0.23135 0.26692 0.28955 0.31229 0.33688 Eigenvalues --- 0.33949 0.34357 0.35833 0.36091 0.36135 Eigenvalues --- 0.36646 0.37199 0.37700 0.52311 0.55613 Eigenvalues --- 0.61648 0.721581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D24 R2 1 0.46554 0.28548 0.26680 0.24164 0.24055 D41 A17 D40 D4 D48 1 0.22840 -0.20872 0.20307 -0.17978 0.16992 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02245 -0.06179 -0.00478 -0.07534 2 R2 -0.43251 0.24055 0.00773 -0.00185 3 R3 -0.00192 -0.06593 0.00074 0.00752 4 R4 0.00311 0.01046 0.00263 0.00946 5 R5 -0.03107 0.07639 0.00107 0.01208 6 R6 0.00121 -0.00135 0.00042 0.01317 7 R7 0.00708 -0.08144 -0.00019 0.01664 8 R8 0.00145 0.00051 0.00122 0.02155 9 R9 -0.44147 0.46554 0.00061 0.02495 10 R10 0.00359 0.00118 0.00247 0.03067 11 R11 0.00293 -0.06834 0.00192 0.03410 12 R12 0.03319 -0.09294 -0.00151 0.04093 13 R13 -0.00250 -0.01383 0.00028 0.04745 14 R14 0.00159 -0.00085 -0.00228 0.05828 15 R15 0.00227 0.00127 -0.00299 0.06498 16 R16 0.00192 0.10405 -0.00004 0.06959 17 R17 -0.06161 -0.04563 -0.00121 0.07705 18 A1 -0.00673 0.00065 -0.00006 0.08038 19 A2 0.02305 0.01215 0.00166 0.10790 20 A3 -0.01656 0.01933 0.00389 0.12817 21 A4 0.08057 -0.10014 -0.00546 0.13953 22 A5 0.01777 0.00355 0.00246 0.14439 23 A6 -0.00620 -0.03183 -0.00501 0.16440 24 A7 0.01523 0.00307 0.01326 0.18524 25 A8 -0.00944 0.00617 0.00340 0.20701 26 A9 -0.00390 -0.01056 0.00439 0.23135 27 A10 0.00570 0.05228 -0.00616 0.26692 28 A11 0.00412 -0.04306 0.00515 0.28955 29 A12 -0.00467 -0.01379 0.00327 0.31229 30 A13 0.03537 -0.07717 0.00007 0.33688 31 A14 -0.02584 0.01864 -0.00232 0.33949 32 A15 -0.02074 0.11076 0.00095 0.34357 33 A16 -0.01962 0.05984 -0.00085 0.35833 34 A17 0.06575 -0.20872 0.00100 0.36091 35 A18 -0.00614 0.01851 0.00219 0.36135 36 A19 0.04192 -0.02143 0.00101 0.36646 37 A20 0.01151 -0.10563 0.00042 0.37199 38 A21 -0.02392 -0.02181 -0.00773 0.37700 39 A22 -0.00659 0.05231 0.01574 0.52311 40 A23 -0.02278 0.03133 0.00822 0.55613 41 A24 -0.00397 0.05374 -0.00234 0.61648 42 A25 0.04207 0.01347 0.01890 0.72158 43 A26 -0.00293 -0.05028 0.000001000.00000 44 A27 0.04368 -0.09118 0.000001000.00000 45 A28 -0.02527 0.05785 0.000001000.00000 46 A29 -0.00436 -0.01946 0.000001000.00000 47 A30 0.00992 -0.00895 0.000001000.00000 48 A31 -0.05888 0.03731 0.000001000.00000 49 A32 -0.06928 0.09754 0.000001000.00000 50 D1 0.05692 -0.03096 0.000001000.00000 51 D2 0.06933 -0.04114 0.000001000.00000 52 D3 0.15163 -0.16960 0.000001000.00000 53 D4 0.16404 -0.17978 0.000001000.00000 54 D5 0.04664 -0.04343 0.000001000.00000 55 D6 0.05906 -0.05362 0.000001000.00000 56 D7 0.02353 -0.06683 0.000001000.00000 57 D8 0.00679 -0.02158 0.000001000.00000 58 D9 0.01591 -0.02024 0.000001000.00000 59 D10 0.01691 -0.10951 0.000001000.00000 60 D11 0.00017 -0.06426 0.000001000.00000 61 D12 0.00929 -0.06292 0.000001000.00000 62 D13 0.00775 -0.04304 0.000001000.00000 63 D14 -0.00899 0.00220 0.000001000.00000 64 D15 0.00013 0.00355 0.000001000.00000 65 D16 -0.06195 0.09269 0.000001000.00000 66 D17 0.03783 -0.02716 0.000001000.00000 67 D18 -0.00244 -0.00263 0.000001000.00000 68 D19 0.01695 -0.02296 0.000001000.00000 69 D20 -0.01457 0.00621 0.000001000.00000 70 D21 0.00482 -0.01413 0.000001000.00000 71 D22 -0.08501 -0.00121 0.000001000.00000 72 D23 -0.09849 0.02811 0.000001000.00000 73 D24 -0.17371 0.24164 0.000001000.00000 74 D25 -0.10610 0.02395 0.000001000.00000 75 D26 -0.11958 0.05327 0.000001000.00000 76 D27 -0.19480 0.26680 0.000001000.00000 77 D28 0.11716 -0.04760 0.000001000.00000 78 D29 0.15333 -0.08430 0.000001000.00000 79 D30 0.14108 -0.06432 0.000001000.00000 80 D31 0.13967 -0.06215 0.000001000.00000 81 D32 0.17584 -0.09885 0.000001000.00000 82 D33 0.16360 -0.07888 0.000001000.00000 83 D34 0.13035 -0.03098 0.000001000.00000 84 D35 0.16652 -0.06768 0.000001000.00000 85 D36 0.15428 -0.04771 0.000001000.00000 86 D37 -0.07718 0.08104 0.000001000.00000 87 D38 -0.09247 0.10637 0.000001000.00000 88 D39 -0.00448 -0.02557 0.000001000.00000 89 D40 -0.12536 0.20307 0.000001000.00000 90 D41 -0.14065 0.22840 0.000001000.00000 91 D42 -0.05266 0.09646 0.000001000.00000 92 D43 -0.09528 0.05976 0.000001000.00000 93 D44 -0.11057 0.08510 0.000001000.00000 94 D45 -0.02258 -0.04684 0.000001000.00000 95 D46 -0.18718 0.16056 0.000001000.00000 96 D47 -0.22572 0.28548 0.000001000.00000 97 D48 -0.18918 0.16992 0.000001000.00000 RFO step: Lambda0=3.020165754D-04 Lambda=-1.07556930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.05684861 RMS(Int)= 0.00341183 Iteration 2 RMS(Cart)= 0.00330126 RMS(Int)= 0.00135149 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00135145 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59885 0.00156 0.00000 -0.00746 -0.00829 2.59056 R2 4.58029 -0.00396 0.00000 -0.03775 -0.03919 4.54111 R3 1.99610 0.01054 0.00000 0.04887 0.04875 2.04485 R4 2.03192 0.00039 0.00000 0.00319 0.00319 2.03511 R5 2.61687 -0.00438 0.00000 -0.01821 -0.01782 2.59906 R6 2.03319 0.00050 0.00000 0.00090 0.00090 2.03409 R7 2.64279 -0.00031 0.00000 -0.00021 0.00114 2.64393 R8 2.02803 0.00013 0.00000 0.00100 0.00100 2.02902 R9 3.63461 -0.00515 0.00000 -0.02447 -0.02356 3.61105 R10 2.03212 0.00008 0.00000 0.00137 0.00137 2.03350 R11 2.03334 0.00005 0.00000 -0.02079 -0.02079 2.01254 R12 2.62407 0.01579 0.00000 0.02764 0.02647 2.65053 R13 2.05585 -0.00529 0.00000 0.00003 -0.00055 2.05530 R14 2.04371 0.00096 0.00000 0.00205 0.00205 2.04577 R15 2.02156 0.00054 0.00000 0.00265 0.00265 2.02421 R16 2.03663 -0.00531 0.00000 -0.00833 -0.00833 2.02830 R17 7.32899 -0.00255 0.00000 0.21229 0.21301 7.54200 A1 1.67011 0.00424 0.00000 0.03086 0.03133 1.70144 A2 2.26798 0.00038 0.00000 -0.01887 -0.02461 2.24336 A3 2.06178 -0.00147 0.00000 -0.01652 -0.01721 2.04457 A4 1.12779 0.00444 0.00000 0.06248 0.06406 1.19185 A5 1.94999 -0.00311 0.00000 0.01636 0.01546 1.96545 A6 1.95342 0.00111 0.00000 0.03581 0.03375 1.98718 A7 2.22631 -0.00400 0.00000 -0.01641 -0.01971 2.20660 A8 2.00896 0.00305 0.00000 0.00875 0.01030 2.01926 A9 2.03527 0.00104 0.00000 0.00540 0.00689 2.04216 A10 2.09095 0.00183 0.00000 0.01950 0.01845 2.10939 A11 2.06787 -0.00076 0.00000 -0.01136 -0.01107 2.05680 A12 2.08908 -0.00088 0.00000 -0.01282 -0.01230 2.07678 A13 1.84872 0.00302 0.00000 0.03909 0.03869 1.88741 A14 2.08404 -0.00142 0.00000 -0.02803 -0.03134 2.05270 A15 2.00567 0.00263 0.00000 -0.01002 -0.01070 1.99497 A16 1.79757 -0.00092 0.00000 0.06894 0.06955 1.86712 A17 1.68691 -0.00435 0.00000 -0.01251 -0.01238 1.67452 A18 1.97270 0.00018 0.00000 -0.02959 -0.03056 1.94214 A19 1.96024 -0.00024 0.00000 -0.06095 -0.06350 1.89674 A20 1.93846 -0.00137 0.00000 0.02429 0.02661 1.96507 A21 1.68263 -0.00071 0.00000 -0.02369 -0.02524 1.65740 A22 2.00013 -0.00171 0.00000 0.07211 0.07185 2.07198 A23 1.96994 0.00172 0.00000 -0.02862 -0.03057 1.93938 A24 1.88676 0.00265 0.00000 0.00167 0.00224 1.88900 A25 1.88411 -0.00481 0.00000 0.04182 0.03924 1.92335 A26 1.61256 0.00264 0.00000 -0.00608 -0.00508 1.60748 A27 1.41906 0.00542 0.00000 -0.00242 -0.00130 1.41776 A28 2.14707 -0.00302 0.00000 -0.02311 -0.02224 2.12484 A29 2.06446 0.00357 0.00000 0.01346 0.01226 2.07673 A30 2.04359 -0.00122 0.00000 0.00162 0.00150 2.04509 A31 1.48156 -0.00448 0.00000 -0.08058 -0.08077 1.40079 A32 0.40368 0.00010 0.00000 -0.00272 -0.00304 0.40063 D1 -0.84203 -0.00318 0.00000 0.02235 0.02313 -0.81890 D2 2.12218 -0.00230 0.00000 0.00752 0.00754 2.12972 D3 0.22988 0.00649 0.00000 0.14084 0.14046 0.37035 D4 -3.08909 0.00737 0.00000 0.12601 0.12487 -2.96422 D5 -2.90792 -0.00166 0.00000 -0.01111 -0.00903 -2.91695 D6 0.05629 -0.00078 0.00000 -0.02594 -0.02463 0.03167 D7 0.70869 0.00275 0.00000 -0.10543 -0.10613 0.60256 D8 2.90663 -0.00079 0.00000 -0.12125 -0.12129 2.78534 D9 -1.33375 -0.00259 0.00000 -0.11862 -0.11895 -1.45270 D10 -1.59215 0.00592 0.00000 -0.04876 -0.04996 -1.64210 D11 0.60579 0.00239 0.00000 -0.06457 -0.06511 0.54067 D12 2.64859 0.00059 0.00000 -0.06194 -0.06278 2.58582 D13 2.86158 0.00218 0.00000 -0.10131 -0.10201 2.75957 D14 -1.22368 -0.00135 0.00000 -0.11712 -0.11716 -1.34084 D15 0.81913 -0.00315 0.00000 -0.11449 -0.11482 0.70431 D16 -0.89493 -0.00546 0.00000 -0.12609 -0.12261 -1.01754 D17 2.24306 0.00228 0.00000 0.01828 0.02273 2.26579 D18 -0.02581 0.00237 0.00000 0.05773 0.05741 0.03160 D19 2.83278 0.00294 0.00000 0.03727 0.03653 2.86931 D20 -2.98772 0.00131 0.00000 0.07251 0.07293 -2.91479 D21 -0.12913 0.00188 0.00000 0.05205 0.05205 -0.07708 D22 1.12953 -0.00089 0.00000 -0.02949 -0.03002 1.09951 D23 -3.13925 -0.00062 0.00000 0.07262 0.07104 -3.06821 D24 -0.70986 0.00144 0.00000 -0.03237 -0.03223 -0.74210 D25 -1.72561 -0.00150 0.00000 -0.00910 -0.00919 -1.73479 D26 0.28880 -0.00123 0.00000 0.09300 0.09188 0.38067 D27 2.71819 0.00084 0.00000 -0.01199 -0.01140 2.70679 D28 -0.97251 0.00167 0.00000 -0.06717 -0.06507 -1.03758 D29 1.29312 -0.00206 0.00000 0.00106 0.00149 1.29462 D30 -3.03127 0.00017 0.00000 -0.00126 -0.00076 -3.03203 D31 3.10900 0.00230 0.00000 -0.09019 -0.09021 3.01879 D32 -0.90855 -0.00143 0.00000 -0.02196 -0.02365 -0.93220 D33 1.05025 0.00080 0.00000 -0.02428 -0.02590 1.02434 D34 1.09251 0.00369 0.00000 -0.07163 -0.07052 1.02199 D35 -2.92504 -0.00004 0.00000 -0.00339 -0.00396 -2.92900 D36 -0.96624 0.00218 0.00000 -0.00571 -0.00622 -0.97246 D37 0.10045 -0.00165 0.00000 0.10825 0.10657 0.20702 D38 -1.73636 0.00014 0.00000 0.09613 0.09547 -1.64089 D39 1.66515 0.00331 0.00000 0.13213 0.13082 1.79596 D40 -2.13299 0.00200 0.00000 0.06568 0.06490 -2.06810 D41 2.31338 0.00379 0.00000 0.05356 0.05379 2.36718 D42 -0.56830 0.00696 0.00000 0.08956 0.08914 -0.47916 D43 1.98017 -0.00168 0.00000 0.02811 0.02810 2.00827 D44 0.14336 0.00011 0.00000 0.01599 0.01699 0.16035 D45 -2.73832 0.00328 0.00000 0.05199 0.05234 -2.68598 D46 0.78108 0.00342 0.00000 0.05138 0.05195 0.83303 D47 2.99456 0.00659 0.00000 0.06880 0.06909 3.06365 D48 2.77356 0.00860 0.00000 0.11496 0.11499 2.88855 Item Value Threshold Converged? Maximum Force 0.015794 0.000450 NO RMS Force 0.003566 0.000300 NO Maximum Displacement 0.202797 0.001800 NO RMS Displacement 0.057257 0.001200 NO Predicted change in Energy=-6.439272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643920 -0.336641 -0.469574 2 6 0 0.760864 0.703481 -0.336792 3 6 0 -0.602466 0.603144 -0.185519 4 6 0 -1.226721 -0.647047 -0.115968 5 6 0 -0.581527 -1.548438 1.440536 6 6 0 0.810141 -1.687424 1.334545 7 1 0 1.446732 -1.351946 -0.787677 8 1 0 2.691261 -0.108257 -0.366081 9 1 0 1.201380 1.671154 -0.168921 10 1 0 -1.133985 1.470096 0.159067 11 1 0 -2.301525 -0.665782 -0.067062 12 1 0 -0.859261 -1.360032 -0.816563 13 1 0 -0.997731 -1.143817 2.360303 14 1 0 -1.084434 -2.482154 1.223223 15 1 0 1.259047 -2.572586 0.931600 16 1 0 1.443063 -1.030933 1.900643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370866 0.000000 3 C 2.451558 1.375362 0.000000 4 C 2.908946 2.413127 1.399110 0.000000 5 C 3.173261 3.167340 2.696998 1.910886 0.000000 6 C 2.403050 2.917571 3.090753 2.708353 1.402601 7 H 1.082088 2.213253 2.895545 2.845246 3.019499 8 H 1.076936 2.094328 3.374512 3.962755 4.006135 9 H 2.077854 1.076395 2.096373 3.357459 4.016825 10 H 3.372869 2.103337 1.073712 2.136946 3.325495 11 H 3.979559 3.365392 2.123914 1.076080 2.451597 12 H 2.726472 2.667034 2.078033 1.064992 2.281913 13 H 3.954498 3.712073 3.112767 2.535968 1.087620 14 H 3.861697 3.998380 3.425771 2.276246 1.082573 15 H 2.666620 3.548185 3.846874 3.314232 2.166934 16 H 2.477966 2.911993 3.347606 3.367764 2.139737 6 7 8 9 10 6 C 0.000000 7 H 2.240898 0.000000 8 H 2.987391 1.809241 0.000000 9 H 3.700477 3.095511 2.329146 0.000000 10 H 3.889898 3.939587 4.171269 2.366840 0.000000 11 H 3.562404 3.878085 5.032709 4.212125 2.444639 12 H 2.742509 2.306189 3.791580 3.722066 3.006152 13 H 2.148508 3.991052 4.702575 4.376885 3.420021 14 H 2.057523 3.424601 4.734674 4.940949 4.093307 15 H 1.071164 2.116861 3.131792 4.384495 4.760954 16 H 1.073330 2.707421 2.747247 3.412152 3.991166 11 12 13 14 15 11 H 0.000000 12 H 1.767444 0.000000 13 H 2.796515 3.187225 0.000000 14 H 2.538770 2.338928 1.758299 0.000000 15 H 4.160637 3.002264 3.029128 2.363286 0.000000 16 H 4.245838 3.576620 2.486263 2.992186 1.830191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218925 1.127963 0.393984 2 6 0 1.514652 -0.040031 -0.259935 3 6 0 0.785240 -1.205373 -0.220502 4 6 0 -0.407295 -1.281300 0.507237 5 6 0 -1.652663 -0.052662 -0.261522 6 6 0 -1.107358 1.238055 -0.198413 7 1 0 0.590970 1.273608 1.263107 8 1 0 1.763755 2.008429 0.097789 9 1 0 2.295274 0.023259 -0.998345 10 1 0 0.986335 -1.948477 -0.968977 11 1 0 -0.899806 -2.236637 0.559322 12 1 0 -0.367685 -0.814288 1.463552 13 1 0 -2.055629 -0.403960 -1.208689 14 1 0 -2.407539 -0.194891 0.501301 15 1 0 -1.323382 1.902022 0.613913 16 1 0 -0.691297 1.671022 -1.088059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6153919 3.5491153 2.3177675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5994839443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001902 0.000425 0.001785 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724206. 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) = -231.581903307 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460003 -0.029503972 0.018478811 2 6 -0.006043865 0.009668794 -0.001594992 3 6 0.002773651 0.005651573 0.008211734 4 6 -0.002480856 0.002614918 0.000058673 5 6 -0.005198595 -0.026826055 -0.006316671 6 6 0.018845456 0.026128994 0.004906407 7 1 -0.005189312 0.017514490 -0.014125159 8 1 -0.000716636 -0.003349188 0.000672385 9 1 -0.000659655 0.000537673 -0.001317594 10 1 -0.001483668 0.001049052 -0.003670425 11 1 -0.000332057 -0.000584194 0.007015974 12 1 0.001697140 -0.009878710 -0.003058117 13 1 0.003482519 0.015590299 -0.015632551 14 1 -0.003060047 0.001249753 -0.000680867 15 1 -0.001438926 -0.000103660 0.000987985 16 1 0.001264852 -0.009759766 0.006064407 ------------------------------------------------------------------- Cartesian Forces: Max 0.029503972 RMS 0.009881561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012250124 RMS 0.003978969 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07460 -0.00603 0.00800 0.01026 0.01311 Eigenvalues --- 0.01513 0.02008 0.02293 0.02787 0.03237 Eigenvalues --- 0.03465 0.04063 0.04713 0.05884 0.06487 Eigenvalues --- 0.06930 0.07668 0.07998 0.10817 0.12776 Eigenvalues --- 0.13895 0.14380 0.16317 0.18360 0.20454 Eigenvalues --- 0.23252 0.26522 0.29619 0.31241 0.33694 Eigenvalues --- 0.33949 0.34569 0.35766 0.36087 0.36138 Eigenvalues --- 0.36648 0.37177 0.37656 0.52216 0.55749 Eigenvalues --- 0.61564 0.723251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 R2 D24 1 0.46975 0.27086 0.26794 0.25189 0.24576 D41 A17 D4 D40 D3 1 0.22623 -0.20699 -0.19778 0.19625 -0.19104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02381 -0.05956 -0.00748 -0.07460 2 R2 -0.43494 0.25189 0.00869 -0.00603 3 R3 -0.00157 -0.07107 0.00115 0.00800 4 R4 0.00292 0.00997 0.00148 0.01026 5 R5 -0.03163 0.07931 0.00034 0.01311 6 R6 0.00114 -0.00147 -0.00017 0.01513 7 R7 0.00455 -0.08319 0.00168 0.02008 8 R8 0.00136 0.00041 -0.00102 0.02293 9 R9 -0.44136 0.46975 0.00312 0.02787 10 R10 0.00348 0.00091 -0.00107 0.03237 11 R11 0.00382 -0.06507 0.00385 0.03465 12 R12 0.03230 -0.09573 -0.00144 0.04063 13 R13 -0.00398 -0.01056 0.00020 0.04713 14 R14 0.00146 -0.00116 0.00179 0.05884 15 R15 0.00209 0.00084 -0.00061 0.06487 16 R16 0.00224 0.10357 0.00201 0.06930 17 R17 -0.06981 -0.08889 -0.00125 0.07668 18 A1 -0.00629 -0.01070 0.00115 0.07998 19 A2 0.01829 0.02516 -0.00195 0.10817 20 A3 -0.01905 0.02520 -0.00205 0.12776 21 A4 0.07566 -0.10676 0.00005 0.13895 22 A5 0.01753 0.00101 0.00064 0.14380 23 A6 -0.01001 -0.03384 -0.00662 0.16317 24 A7 0.01568 0.00627 0.01063 0.18360 25 A8 -0.00948 0.00459 0.00250 0.20454 26 A9 -0.00413 -0.01172 0.00038 0.23252 27 A10 0.00227 0.04852 -0.00758 0.26522 28 A11 0.00615 -0.04090 -0.01557 0.29619 29 A12 -0.00300 -0.01161 0.00342 0.31241 30 A13 0.03683 -0.09039 0.00417 0.33694 31 A14 -0.02575 0.03070 0.00002 0.33949 32 A15 -0.02429 0.12117 -0.01135 0.34569 33 A16 -0.02312 0.04844 0.00072 0.35766 34 A17 0.06591 -0.20699 0.00025 0.36087 35 A18 -0.00791 0.03507 -0.00073 0.36138 36 A19 0.04527 -0.01074 0.00166 0.36648 37 A20 0.01640 -0.11487 -0.00271 0.37177 38 A21 -0.02597 -0.01632 -0.00282 0.37656 39 A22 -0.01637 0.04744 0.00963 0.52216 40 A23 -0.01991 0.03273 0.00863 0.55749 41 A24 -0.00250 0.04939 0.00139 0.61564 42 A25 0.04332 0.00220 0.02325 0.72325 43 A26 -0.00145 -0.05056 0.000001000.00000 44 A27 0.03974 -0.08899 0.000001000.00000 45 A28 -0.02558 0.06122 0.000001000.00000 46 A29 -0.00638 -0.01583 0.000001000.00000 47 A30 0.00972 -0.00894 0.000001000.00000 48 A31 -0.05457 0.05061 0.000001000.00000 49 A32 -0.07134 0.09574 0.000001000.00000 50 D1 0.05636 -0.04015 0.000001000.00000 51 D2 0.06869 -0.04689 0.000001000.00000 52 D3 0.14569 -0.19104 0.000001000.00000 53 D4 0.15803 -0.19778 0.000001000.00000 54 D5 0.04793 -0.04556 0.000001000.00000 55 D6 0.06026 -0.05230 0.000001000.00000 56 D7 0.03030 -0.04769 0.000001000.00000 57 D8 0.01440 -0.00323 0.000001000.00000 58 D9 0.02297 -0.00109 0.000001000.00000 59 D10 0.01921 -0.09535 0.000001000.00000 60 D11 0.00331 -0.05090 0.000001000.00000 61 D12 0.01188 -0.04876 0.000001000.00000 62 D13 0.01199 -0.02412 0.000001000.00000 63 D14 -0.00391 0.02034 0.000001000.00000 64 D15 0.00465 0.02248 0.000001000.00000 65 D16 -0.05631 0.10858 0.000001000.00000 66 D17 0.03953 -0.03686 0.000001000.00000 67 D18 -0.00427 -0.01045 0.000001000.00000 68 D19 0.01513 -0.02762 0.000001000.00000 69 D20 -0.01626 -0.00525 0.000001000.00000 70 D21 0.00313 -0.02242 0.000001000.00000 71 D22 -0.08243 0.00485 0.000001000.00000 72 D23 -0.10133 0.01745 0.000001000.00000 73 D24 -0.17030 0.24576 0.000001000.00000 74 D25 -0.10362 0.02704 0.000001000.00000 75 D26 -0.12251 0.03964 0.000001000.00000 76 D27 -0.19148 0.26794 0.000001000.00000 77 D28 0.12034 -0.03799 0.000001000.00000 78 D29 0.15243 -0.08109 0.000001000.00000 79 D30 0.14137 -0.06412 0.000001000.00000 80 D31 0.14354 -0.04955 0.000001000.00000 81 D32 0.17563 -0.09265 0.000001000.00000 82 D33 0.16457 -0.07568 0.000001000.00000 83 D34 0.13268 -0.02034 0.000001000.00000 84 D35 0.16477 -0.06344 0.000001000.00000 85 D36 0.15371 -0.04647 0.000001000.00000 86 D37 -0.07473 0.06107 0.000001000.00000 87 D38 -0.09095 0.09105 0.000001000.00000 88 D39 -0.00500 -0.05084 0.000001000.00000 89 D40 -0.12931 0.19625 0.000001000.00000 90 D41 -0.14552 0.22623 0.000001000.00000 91 D42 -0.05958 0.08434 0.000001000.00000 92 D43 -0.09198 0.05139 0.000001000.00000 93 D44 -0.10820 0.08137 0.000001000.00000 94 D45 -0.02225 -0.06052 0.000001000.00000 95 D46 -0.18046 0.13767 0.000001000.00000 96 D47 -0.22484 0.27086 0.000001000.00000 97 D48 -0.19448 0.15526 0.000001000.00000 RFO step: Lambda0=7.434975792D-04 Lambda=-1.39552839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.06932162 RMS(Int)= 0.00350292 Iteration 2 RMS(Cart)= 0.00324818 RMS(Int)= 0.00145205 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00145202 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59056 0.01225 0.00000 0.03899 0.03923 2.62980 R2 4.54111 -0.00617 0.00000 -0.00201 0.00010 4.54120 R3 2.04485 -0.00960 0.00000 -0.02738 -0.02579 2.01906 R4 2.03511 -0.00134 0.00000 -0.00257 -0.00257 2.03254 R5 2.59906 -0.00046 0.00000 0.01928 0.01937 2.61842 R6 2.03409 0.00001 0.00000 -0.00055 -0.00055 2.03354 R7 2.64393 0.00530 0.00000 0.01340 0.01331 2.65724 R8 2.02902 0.00040 0.00000 -0.00058 -0.00058 2.02844 R9 3.61105 -0.00832 0.00000 -0.05746 -0.05611 3.55494 R10 2.03350 0.00066 0.00000 0.00160 0.00160 2.03510 R11 2.01254 0.00921 0.00000 0.02394 0.02394 2.03649 R12 2.65053 0.00925 0.00000 -0.00496 -0.00356 2.64697 R13 2.05530 -0.00387 0.00000 -0.00136 0.00237 2.05767 R14 2.04577 0.00048 0.00000 0.00042 0.00042 2.04618 R15 2.02421 -0.00089 0.00000 0.00054 0.00054 2.02475 R16 2.02830 -0.00203 0.00000 0.01175 0.01175 2.04005 R17 7.54200 -0.00541 0.00000 0.13319 0.12934 7.67133 A1 1.70144 -0.00026 0.00000 -0.01420 -0.01631 1.68513 A2 2.24336 -0.00029 0.00000 0.00843 0.00669 2.25005 A3 2.04457 0.00130 0.00000 0.00360 0.00237 2.04694 A4 1.19185 0.00839 0.00000 0.11437 0.11698 1.30882 A5 1.96545 -0.00422 0.00000 0.00643 0.00694 1.97239 A6 1.98718 -0.00166 0.00000 -0.02679 -0.03045 1.95673 A7 2.20660 0.00019 0.00000 0.02129 0.02203 2.22863 A8 2.01926 0.00077 0.00000 -0.01187 -0.01231 2.00695 A9 2.04216 -0.00099 0.00000 -0.01513 -0.01610 2.02606 A10 2.10939 -0.00123 0.00000 -0.00703 -0.00684 2.10255 A11 2.05680 0.00045 0.00000 -0.00104 -0.00139 2.05540 A12 2.07678 0.00077 0.00000 0.00079 0.00034 2.07712 A13 1.88741 -0.00265 0.00000 -0.05120 -0.05106 1.83635 A14 2.05270 0.00086 0.00000 0.02686 0.02356 2.07626 A15 1.99497 0.00467 0.00000 0.03064 0.02948 2.02445 A16 1.86712 -0.00167 0.00000 -0.04472 -0.04426 1.82286 A17 1.67452 -0.00312 0.00000 -0.00548 -0.00517 1.66936 A18 1.94214 0.00031 0.00000 0.02402 0.02255 1.96469 A19 1.89674 0.00791 0.00000 0.05002 0.04638 1.94312 A20 1.96507 -0.00381 0.00000 0.00261 0.00456 1.96963 A21 1.65740 -0.00254 0.00000 0.00477 0.00530 1.66269 A22 2.07198 -0.00616 0.00000 -0.04584 -0.04344 2.02854 A23 1.93938 0.00221 0.00000 0.00253 0.00131 1.94069 A24 1.88900 0.00327 0.00000 -0.00333 -0.00492 1.88407 A25 1.92335 -0.00603 0.00000 -0.03541 -0.03501 1.88834 A26 1.60748 0.00351 0.00000 0.01778 0.01673 1.62422 A27 1.41776 0.00626 0.00000 -0.01024 -0.00945 1.40831 A28 2.12484 -0.00362 0.00000 -0.03579 -0.03678 2.08805 A29 2.07673 0.00379 0.00000 0.04162 0.04209 2.11882 A30 2.04509 -0.00105 0.00000 0.00400 0.00390 2.04899 A31 1.40079 -0.00595 0.00000 -0.15681 -0.15648 1.24430 A32 0.40063 0.00376 0.00000 0.07613 0.07943 0.48007 D1 -0.81890 -0.00366 0.00000 -0.00565 -0.00481 -0.82371 D2 2.12972 -0.00397 0.00000 -0.04368 -0.04402 2.08570 D3 0.37035 0.00701 0.00000 0.12903 0.13196 0.50231 D4 -2.96422 0.00670 0.00000 0.09100 0.09276 -2.87147 D5 -2.91695 0.00104 0.00000 -0.00554 -0.00338 -2.92033 D6 0.03167 0.00073 0.00000 -0.04357 -0.04258 -0.01092 D7 0.60256 0.00445 0.00000 -0.08336 -0.08068 0.52188 D8 2.78534 0.00028 0.00000 -0.12529 -0.12360 2.66174 D9 -1.45270 -0.00156 0.00000 -0.12360 -0.12196 -1.57466 D10 -1.64210 0.00592 0.00000 -0.08113 -0.08052 -1.72262 D11 0.54067 0.00175 0.00000 -0.12306 -0.12344 0.41723 D12 2.58582 -0.00009 0.00000 -0.12137 -0.12180 2.46402 D13 2.75957 0.00398 0.00000 -0.08470 -0.08451 2.67506 D14 -1.34084 -0.00018 0.00000 -0.12664 -0.12743 -1.46827 D15 0.70431 -0.00203 0.00000 -0.12495 -0.12579 0.57852 D16 -1.01754 -0.00343 0.00000 -0.08797 -0.08397 -1.10152 D17 2.26579 0.00218 0.00000 0.04094 0.04360 2.30939 D18 0.03160 0.00019 0.00000 0.02081 0.02134 0.05294 D19 2.86931 0.00033 0.00000 -0.00577 -0.00616 2.86315 D20 -2.91479 0.00033 0.00000 0.05889 0.06049 -2.85430 D21 -0.07708 0.00047 0.00000 0.03231 0.03298 -0.04410 D22 1.09951 -0.00179 0.00000 -0.00860 -0.00978 1.08973 D23 -3.06821 -0.00555 0.00000 -0.09067 -0.09225 3.12272 D24 -0.74210 0.00124 0.00000 0.01233 0.01242 -0.72968 D25 -1.73479 -0.00187 0.00000 0.01861 0.01838 -1.71641 D26 0.38067 -0.00563 0.00000 -0.06346 -0.06409 0.31658 D27 2.70679 0.00116 0.00000 0.03954 0.04057 2.74736 D28 -1.03758 0.00092 0.00000 -0.09523 -0.09562 -1.13320 D29 1.29462 -0.00380 0.00000 -0.11161 -0.11005 1.18456 D30 -3.03203 -0.00239 0.00000 -0.11232 -0.11175 3.13941 D31 3.01879 0.00263 0.00000 -0.06663 -0.06846 2.95033 D32 -0.93220 -0.00209 0.00000 -0.08301 -0.08289 -1.01509 D33 1.02434 -0.00068 0.00000 -0.08372 -0.08459 0.93976 D34 1.02199 0.00392 0.00000 -0.07906 -0.07999 0.94200 D35 -2.92900 -0.00080 0.00000 -0.09544 -0.09443 -3.02343 D36 -0.97246 0.00061 0.00000 -0.09615 -0.09612 -1.06858 D37 0.20702 -0.00293 0.00000 0.10744 0.10819 0.31521 D38 -1.64089 -0.00097 0.00000 0.13076 0.13092 -1.50997 D39 1.79596 0.00265 0.00000 0.09098 0.09116 1.88712 D40 -2.06810 0.00025 0.00000 0.09498 0.09549 -1.97261 D41 2.36718 0.00222 0.00000 0.11830 0.11822 2.48539 D42 -0.47916 0.00584 0.00000 0.07852 0.07845 -0.40070 D43 2.00827 -0.00115 0.00000 0.13788 0.13775 2.14602 D44 0.16035 0.00082 0.00000 0.16121 0.16048 0.32084 D45 -2.68598 0.00444 0.00000 0.12142 0.12072 -2.56526 D46 0.83303 0.00301 0.00000 0.02328 0.02253 0.85556 D47 3.06365 0.00405 0.00000 -0.01488 -0.01462 3.04903 D48 2.88855 0.00691 0.00000 0.03598 0.03487 2.92342 Item Value Threshold Converged? Maximum Force 0.012250 0.000450 NO RMS Force 0.003979 0.000300 NO Maximum Displacement 0.287623 0.001800 NO RMS Displacement 0.069444 0.001200 NO Predicted change in Energy=-8.854053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673327 -0.333685 -0.443898 2 6 0 0.745823 0.695761 -0.315038 3 6 0 -0.630910 0.586537 -0.202832 4 6 0 -1.243644 -0.677869 -0.147165 5 6 0 -0.575682 -1.481754 1.416960 6 6 0 0.803262 -1.709477 1.323890 7 1 0 1.547041 -1.299990 -0.881929 8 1 0 2.710487 -0.082502 -0.309472 9 1 0 1.164919 1.658337 -0.078811 10 1 0 -1.173681 1.443902 0.147207 11 1 0 -2.313949 -0.734496 -0.042227 12 1 0 -0.854419 -1.421485 -0.823105 13 1 0 -0.922217 -0.991613 2.325431 14 1 0 -1.133214 -2.402735 1.301224 15 1 0 1.161813 -2.613621 0.874474 16 1 0 1.509804 -1.122493 1.891052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391628 0.000000 3 C 2.492876 1.385610 0.000000 4 C 2.952158 2.423432 1.406153 0.000000 5 C 3.136702 3.080222 2.627661 1.881194 0.000000 6 C 2.403100 2.911108 3.107959 2.723608 1.400716 7 H 1.068440 2.224036 2.960343 2.952090 3.134308 8 H 1.075576 2.113203 3.409387 4.001994 3.967037 9 H 2.088042 1.076103 2.095028 3.356145 3.889370 10 H 3.408031 2.111370 1.073407 2.143236 3.244894 11 H 4.027451 3.388550 2.145587 1.076927 2.389392 12 H 2.777878 2.702154 2.113492 1.077662 2.258145 13 H 3.852130 3.549883 2.994584 2.513062 1.088872 14 H 3.899114 3.967841 3.383821 2.255036 1.082794 15 H 2.682883 3.541185 3.823016 3.252246 2.143433 16 H 2.470010 2.959147 3.447868 3.454490 2.168660 6 7 8 9 10 6 C 0.000000 7 H 2.363583 0.000000 8 H 2.992060 1.778648 0.000000 9 H 3.666134 3.089129 2.339338 0.000000 10 H 3.903419 3.998799 4.198241 2.359262 0.000000 11 H 3.540320 3.991507 5.073605 4.222501 2.466073 12 H 2.727715 2.405250 3.842557 3.757260 3.042018 13 H 2.120304 4.059494 4.578835 4.142313 3.277137 14 H 2.056954 3.628494 4.769891 4.866027 4.016218 15 H 1.071452 2.226876 3.194790 4.377030 4.737820 16 H 1.079549 2.778906 2.713951 3.425248 4.102253 11 12 13 14 15 11 H 0.000000 12 H 1.792192 0.000000 13 H 2.758411 3.178469 0.000000 14 H 2.445816 2.356555 1.756356 0.000000 15 H 4.056152 2.892776 3.013198 2.343872 0.000000 16 H 4.302232 3.611869 2.473973 2.995407 1.837931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281314 1.087572 0.380732 2 6 0 1.487085 -0.126002 -0.268515 3 6 0 0.700855 -1.265139 -0.204289 4 6 0 -0.494837 -1.265407 0.535703 5 6 0 -1.589587 0.019510 -0.294598 6 6 0 -1.046278 1.305101 -0.175945 7 1 0 0.790802 1.276437 1.310944 8 1 0 1.871321 1.926399 0.056504 9 1 0 2.223130 -0.102725 -1.053177 10 1 0 0.848255 -2.017487 -0.955586 11 1 0 -1.096118 -2.158643 0.554713 12 1 0 -0.458163 -0.771077 1.492599 13 1 0 -1.908562 -0.277890 -1.292320 14 1 0 -2.427782 -0.114795 0.377589 15 1 0 -1.258818 1.891815 0.695034 16 1 0 -0.615372 1.814155 -1.024832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4967940 3.6287653 2.3349267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.3644798915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.000101 0.001773 0.027847 Ang= -3.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724192. 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) = -231.586267566 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013385053 -0.013843929 0.021108002 2 6 -0.008833723 0.002193829 -0.000695582 3 6 0.017838115 0.001297177 0.002393176 4 6 0.007184152 -0.005771519 0.007073399 5 6 -0.012920448 -0.021925181 0.007243673 6 6 0.029975939 0.026945913 -0.010797211 7 1 -0.010454132 0.006132450 -0.012217323 8 1 -0.000307697 -0.000305226 0.003130744 9 1 -0.000097842 0.001195541 -0.002429130 10 1 -0.001227893 0.000979176 -0.003698494 11 1 0.000774510 0.001783625 0.001095329 12 1 -0.003217517 0.000157285 -0.000175752 13 1 0.000460317 0.012392247 -0.016834968 14 1 -0.002162018 0.000714586 -0.001639790 15 1 0.001826497 -0.000349360 0.002157603 16 1 -0.005453207 -0.011596614 0.004286325 ------------------------------------------------------------------- Cartesian Forces: Max 0.029975939 RMS 0.009981644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016315738 RMS 0.003837425 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07294 -0.00312 0.00802 0.01300 0.01495 Eigenvalues --- 0.01517 0.01970 0.02278 0.02968 0.03297 Eigenvalues --- 0.03548 0.04079 0.04843 0.06006 0.06468 Eigenvalues --- 0.07034 0.07616 0.08108 0.10825 0.12710 Eigenvalues --- 0.13892 0.14332 0.16254 0.18307 0.20112 Eigenvalues --- 0.23304 0.26276 0.29603 0.31327 0.33674 Eigenvalues --- 0.33948 0.34454 0.35724 0.36085 0.36139 Eigenvalues --- 0.36647 0.37139 0.38109 0.52325 0.56019 Eigenvalues --- 0.61626 0.721841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 R2 D24 1 0.48467 0.26720 0.26653 0.25519 0.25106 D3 D4 D41 A17 D40 1 -0.22041 -0.21735 0.20612 -0.20157 0.17572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02211 -0.06589 -0.01209 -0.07294 2 R2 -0.44428 0.25519 0.00692 -0.00312 3 R3 0.00064 -0.06732 0.00065 0.00802 4 R4 0.00293 0.01017 0.00031 0.01300 5 R5 -0.03416 0.07620 -0.00099 0.01495 6 R6 0.00109 -0.00142 -0.00016 0.01517 7 R7 0.00102 -0.08477 0.00114 0.01970 8 R8 0.00130 0.00064 -0.00086 0.02278 9 R9 -0.44332 0.48467 0.00093 0.02968 10 R10 0.00330 0.00061 -0.00273 0.03297 11 R11 0.00265 -0.06848 -0.00029 0.03548 12 R12 0.03376 -0.09564 -0.00022 0.04079 13 R13 -0.00690 -0.00808 0.00353 0.04843 14 R14 0.00135 -0.00121 0.00302 0.06006 15 R15 0.00193 0.00024 0.00240 0.06468 16 R16 0.00161 0.09926 -0.00182 0.07034 17 R17 -0.07209 -0.13041 -0.00097 0.07616 18 A1 -0.00384 -0.01312 0.00368 0.08108 19 A2 0.01672 0.02912 0.00122 0.10825 20 A3 -0.02273 0.03010 0.00244 0.12710 21 A4 0.06470 -0.12621 -0.00521 0.13892 22 A5 0.01955 -0.00277 0.00550 0.14332 23 A6 -0.01266 -0.02121 -0.00616 0.16254 24 A7 0.01537 0.00212 0.01214 0.18307 25 A8 -0.00906 0.00722 0.00301 0.20112 26 A9 -0.00368 -0.00857 0.00240 0.23304 27 A10 -0.00098 0.05142 -0.00042 0.26276 28 A11 0.00817 -0.04103 0.00459 0.29603 29 A12 -0.00129 -0.01260 -0.00338 0.31327 30 A13 0.04008 -0.07996 0.00206 0.33674 31 A14 -0.02444 0.02073 -0.00152 0.33948 32 A15 -0.02318 0.10557 -0.00629 0.34454 33 A16 -0.02373 0.05777 -0.00179 0.35724 34 A17 0.06555 -0.20157 0.00103 0.36085 35 A18 -0.00557 0.02096 0.00119 0.36139 36 A19 0.04666 -0.02237 0.00181 0.36647 37 A20 0.03011 -0.12985 -0.00233 0.37139 38 A21 -0.02954 -0.02020 -0.01724 0.38109 39 A22 -0.02951 0.07180 0.01449 0.52325 40 A23 -0.01909 0.03664 0.01120 0.56019 41 A24 -0.00099 0.05248 -0.00444 0.61626 42 A25 0.05091 0.00533 0.01291 0.72184 43 A26 -0.00409 -0.05338 0.000001000.00000 44 A27 0.03393 -0.08400 0.000001000.00000 45 A28 -0.02392 0.06710 0.000001000.00000 46 A29 -0.00564 -0.02645 0.000001000.00000 47 A30 0.01007 -0.01030 0.000001000.00000 48 A31 -0.04327 0.08189 0.000001000.00000 49 A32 -0.07242 0.07329 0.000001000.00000 50 D1 0.05831 -0.04489 0.000001000.00000 51 D2 0.07136 -0.04183 0.000001000.00000 52 D3 0.13716 -0.22041 0.000001000.00000 53 D4 0.15021 -0.21735 0.000001000.00000 54 D5 0.04712 -0.04586 0.000001000.00000 55 D6 0.06017 -0.04280 0.000001000.00000 56 D7 0.03424 -0.02704 0.000001000.00000 57 D8 0.02042 0.02474 0.000001000.00000 58 D9 0.03044 0.02472 0.000001000.00000 59 D10 0.02026 -0.06902 0.000001000.00000 60 D11 0.00644 -0.01724 0.000001000.00000 61 D12 0.01647 -0.01726 0.000001000.00000 62 D13 0.01369 -0.00083 0.000001000.00000 63 D14 -0.00012 0.05095 0.000001000.00000 64 D15 0.00990 0.05094 0.000001000.00000 65 D16 -0.05225 0.12118 0.000001000.00000 66 D17 0.03566 -0.05239 0.000001000.00000 67 D18 -0.00504 -0.01347 0.000001000.00000 68 D19 0.01444 -0.02371 0.000001000.00000 69 D20 -0.01764 -0.01836 0.000001000.00000 70 D21 0.00184 -0.02860 0.000001000.00000 71 D22 -0.07866 0.00940 0.000001000.00000 72 D23 -0.09302 0.03518 0.000001000.00000 73 D24 -0.16981 0.25106 0.000001000.00000 74 D25 -0.10015 0.02487 0.000001000.00000 75 D26 -0.11451 0.05065 0.000001000.00000 76 D27 -0.19130 0.26653 0.000001000.00000 77 D28 0.12367 -0.01833 0.000001000.00000 78 D29 0.15309 -0.05679 0.000001000.00000 79 D30 0.14557 -0.04306 0.000001000.00000 80 D31 0.14370 -0.03131 0.000001000.00000 81 D32 0.17312 -0.06976 0.000001000.00000 82 D33 0.16561 -0.05603 0.000001000.00000 83 D34 0.13337 -0.00012 0.000001000.00000 84 D35 0.16279 -0.03857 0.000001000.00000 85 D36 0.15527 -0.02484 0.000001000.00000 86 D37 -0.07265 0.03154 0.000001000.00000 87 D38 -0.09016 0.06194 0.000001000.00000 88 D39 -0.00212 -0.07614 0.000001000.00000 89 D40 -0.13513 0.17572 0.000001000.00000 90 D41 -0.15264 0.20612 0.000001000.00000 91 D42 -0.06460 0.06804 0.000001000.00000 92 D43 -0.09381 0.01487 0.000001000.00000 93 D44 -0.11132 0.04527 0.000001000.00000 94 D45 -0.02328 -0.09281 0.000001000.00000 95 D46 -0.17027 0.11985 0.000001000.00000 96 D47 -0.21898 0.26720 0.000001000.00000 97 D48 -0.19041 0.14795 0.000001000.00000 RFO step: Lambda0=1.950311569D-03 Lambda=-1.06723232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.07665957 RMS(Int)= 0.00793031 Iteration 2 RMS(Cart)= 0.00618324 RMS(Int)= 0.00418716 Iteration 3 RMS(Cart)= 0.00008587 RMS(Int)= 0.00418624 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00418624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 -0.00309 0.00000 -0.00205 -0.00253 2.62726 R2 4.54120 -0.01204 0.00000 -0.07883 -0.07114 4.47006 R3 2.01906 0.00346 0.00000 0.00594 0.00780 2.02686 R4 2.03254 0.00002 0.00000 0.00577 0.00577 2.03831 R5 2.61842 -0.01632 0.00000 -0.06886 -0.06883 2.54959 R6 2.03354 0.00050 0.00000 0.00165 0.00165 2.03519 R7 2.65724 0.00252 0.00000 0.02219 0.02278 2.68003 R8 2.02844 0.00020 0.00000 0.00019 0.00019 2.02863 R9 3.55494 -0.00792 0.00000 0.02183 0.02271 3.57765 R10 2.03510 -0.00076 0.00000 -0.00246 -0.00246 2.03264 R11 2.03649 -0.00116 0.00000 -0.02579 -0.02579 2.01069 R12 2.64697 0.01530 0.00000 0.01341 0.01224 2.65921 R13 2.05767 -0.00265 0.00000 0.00075 0.00571 2.06338 R14 2.04618 0.00068 0.00000 -0.00310 -0.00310 2.04309 R15 2.02475 0.00000 0.00000 0.00082 0.00082 2.02557 R16 2.04005 -0.00762 0.00000 0.01482 0.01482 2.05487 R17 7.67133 -0.00692 0.00000 0.06834 0.06202 7.73335 A1 1.68513 0.00559 0.00000 0.04556 0.04506 1.73019 A2 2.25005 0.00001 0.00000 -0.01718 -0.02298 2.22707 A3 2.04694 -0.00203 0.00000 -0.00611 -0.00301 2.04393 A4 1.30882 0.00293 0.00000 0.03730 0.04467 1.35350 A5 1.97239 -0.00513 0.00000 -0.05531 -0.05908 1.91332 A6 1.95673 0.00094 0.00000 0.01277 0.01361 1.97034 A7 2.22863 -0.00239 0.00000 -0.01719 -0.02265 2.20598 A8 2.00695 0.00200 0.00000 -0.00224 0.00065 2.00761 A9 2.02606 0.00054 0.00000 0.01415 0.01644 2.04250 A10 2.10255 0.00069 0.00000 0.00735 0.00328 2.10584 A11 2.05540 0.00007 0.00000 0.00275 0.00544 2.06084 A12 2.07712 -0.00038 0.00000 -0.01166 -0.01038 2.06674 A13 1.83635 0.00292 0.00000 0.01584 0.01370 1.85005 A14 2.07626 -0.00155 0.00000 -0.02116 -0.01973 2.05653 A15 2.02445 0.00045 0.00000 -0.00454 -0.00517 2.01928 A16 1.82286 -0.00110 0.00000 0.00928 0.00864 1.83150 A17 1.66936 -0.00017 0.00000 -0.02716 -0.02483 1.64452 A18 1.96469 -0.00001 0.00000 0.02734 0.02711 1.99180 A19 1.94312 -0.00249 0.00000 -0.10370 -0.10693 1.83619 A20 1.96963 -0.00060 0.00000 -0.04123 -0.04608 1.92355 A21 1.66269 0.00079 0.00000 0.01415 0.01549 1.67818 A22 2.02854 -0.00078 0.00000 0.08136 0.08707 2.11561 A23 1.94069 0.00220 0.00000 0.02648 0.02521 1.96590 A24 1.88407 0.00150 0.00000 0.01507 0.00855 1.89262 A25 1.88834 -0.00442 0.00000 0.04213 0.03041 1.91875 A26 1.62422 0.00217 0.00000 0.05803 0.05889 1.68310 A27 1.40831 0.00631 0.00000 -0.01112 -0.00402 1.40429 A28 2.08805 -0.00094 0.00000 0.03639 0.03440 2.12246 A29 2.11882 0.00112 0.00000 -0.07785 -0.07910 2.03971 A30 2.04899 -0.00116 0.00000 0.01792 0.01650 2.06548 A31 1.24430 -0.00308 0.00000 -0.11310 -0.11521 1.12910 A32 0.48007 0.00042 0.00000 0.10062 0.09774 0.57781 D1 -0.82371 -0.00281 0.00000 0.05202 0.04835 -0.77536 D2 2.08570 -0.00184 0.00000 0.02609 0.02345 2.10915 D3 0.50231 0.00545 0.00000 0.13811 0.14073 0.64303 D4 -2.87147 0.00642 0.00000 0.11218 0.11583 -2.75563 D5 -2.92033 0.00055 0.00000 0.09112 0.09115 -2.82918 D6 -0.01092 0.00151 0.00000 0.06518 0.06626 0.05534 D7 0.52188 0.00287 0.00000 -0.16300 -0.16443 0.35745 D8 2.66174 0.00156 0.00000 -0.08727 -0.08754 2.57419 D9 -1.57466 -0.00010 0.00000 -0.07793 -0.07932 -1.65398 D10 -1.72262 0.00446 0.00000 -0.13122 -0.13097 -1.85360 D11 0.41723 0.00315 0.00000 -0.05549 -0.05409 0.36315 D12 2.46402 0.00149 0.00000 -0.04615 -0.04586 2.41816 D13 2.67506 0.00163 0.00000 -0.16657 -0.16766 2.50740 D14 -1.46827 0.00033 0.00000 -0.09084 -0.09077 -1.55904 D15 0.57852 -0.00134 0.00000 -0.08151 -0.08255 0.49597 D16 -1.10152 -0.00442 0.00000 -0.09616 -0.09312 -1.19464 D17 2.30939 0.00067 0.00000 -0.04893 -0.04338 2.26601 D18 0.05294 0.00124 0.00000 0.02146 0.02361 0.07655 D19 2.86315 0.00244 0.00000 0.01401 0.01614 2.87928 D20 -2.85430 0.00010 0.00000 0.04955 0.05086 -2.80345 D21 -0.04410 0.00131 0.00000 0.04210 0.04338 -0.00071 D22 1.08973 0.00071 0.00000 0.00314 0.00575 1.09547 D23 3.12272 0.00060 0.00000 0.01471 0.01547 3.13819 D24 -0.72968 -0.00094 0.00000 0.02807 0.02945 -0.70023 D25 -1.71641 -0.00060 0.00000 0.00792 0.01028 -1.70614 D26 0.31658 -0.00070 0.00000 0.01950 0.02000 0.33658 D27 2.74736 -0.00225 0.00000 0.03285 0.03398 2.78134 D28 -1.13320 0.00208 0.00000 -0.12043 -0.12308 -1.25628 D29 1.18456 -0.00192 0.00000 -0.13964 -0.13265 1.05191 D30 3.13941 -0.00003 0.00000 -0.12695 -0.12832 3.01108 D31 2.95033 0.00294 0.00000 -0.10897 -0.11192 2.83842 D32 -1.01509 -0.00106 0.00000 -0.12818 -0.12149 -1.13658 D33 0.93976 0.00084 0.00000 -0.11549 -0.11716 0.82260 D34 0.94200 0.00326 0.00000 -0.13104 -0.13424 0.80775 D35 -3.02343 -0.00074 0.00000 -0.15025 -0.14381 3.11595 D36 -1.06858 0.00116 0.00000 -0.13756 -0.13948 -1.20806 D37 0.31521 -0.00232 0.00000 0.16501 0.16224 0.47745 D38 -1.50997 -0.00160 0.00000 0.04639 0.04494 -1.46503 D39 1.88712 0.00304 0.00000 0.15157 0.14725 2.03437 D40 -1.97261 0.00178 0.00000 0.25132 0.25645 -1.71616 D41 2.48539 0.00249 0.00000 0.13270 0.13914 2.62454 D42 -0.40070 0.00714 0.00000 0.23788 0.24145 -0.15925 D43 2.14602 -0.00153 0.00000 0.14285 0.13810 2.28412 D44 0.32084 -0.00082 0.00000 0.02423 0.02080 0.34164 D45 -2.56526 0.00383 0.00000 0.12941 0.12311 -2.44215 D46 0.85556 0.00248 0.00000 0.05886 0.03727 0.89283 D47 3.04903 0.00610 0.00000 0.16834 0.15754 -3.07661 D48 2.92342 0.00723 0.00000 0.18190 0.18159 3.10501 Item Value Threshold Converged? Maximum Force 0.016316 0.000450 NO RMS Force 0.003837 0.000300 NO Maximum Displacement 0.276923 0.001800 NO RMS Displacement 0.078951 0.001200 NO Predicted change in Energy=-7.485778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656717 -0.305087 -0.412798 2 6 0 0.721787 0.719118 -0.313761 3 6 0 -0.617056 0.575435 -0.229178 4 6 0 -1.201917 -0.713634 -0.142248 5 6 0 -0.565082 -1.467740 1.473307 6 6 0 0.788967 -1.765963 1.232874 7 1 0 1.561515 -1.228390 -0.950242 8 1 0 2.680414 -0.060639 -0.176734 9 1 0 1.127638 1.683316 -0.057849 10 1 0 -1.197146 1.421910 0.086089 11 1 0 -2.273573 -0.775251 -0.073476 12 1 0 -0.761872 -1.462322 -0.757025 13 1 0 -0.866540 -0.850718 2.322210 14 1 0 -1.195460 -2.345730 1.447765 15 1 0 1.086995 -2.677286 0.753699 16 1 0 1.523373 -1.234202 1.833126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390287 0.000000 3 C 2.445215 1.349185 0.000000 4 C 2.900327 2.404753 1.418210 0.000000 5 C 3.137761 3.103545 2.660023 1.893213 0.000000 6 C 2.365456 2.927835 3.097845 2.638556 1.407193 7 H 1.072566 2.214281 2.918885 2.924788 3.233155 8 H 1.078628 2.112585 3.358668 3.937016 3.903308 9 H 2.087980 1.076978 2.073816 3.343549 3.890873 10 H 3.372824 2.082331 1.073507 2.147722 3.267102 11 H 3.972830 3.356049 2.143046 1.075627 2.406454 12 H 2.703194 2.675147 2.109988 1.064013 2.239004 13 H 3.760958 3.454781 2.933554 2.490949 1.091893 14 H 3.969991 4.021455 3.417586 2.278578 1.081155 15 H 2.704187 3.578883 3.801319 3.146072 2.170298 16 H 2.434175 3.011166 3.479845 3.405922 2.132054 6 7 8 9 10 6 C 0.000000 7 H 2.377354 0.000000 8 H 2.910790 1.792733 0.000000 9 H 3.698403 3.076141 2.338082 0.000000 10 H 3.927123 3.963368 4.159628 2.343859 0.000000 11 H 3.473790 3.960045 5.006329 4.196789 2.451871 12 H 2.541063 2.343115 3.761754 3.735524 3.036297 13 H 2.182895 4.092314 4.410196 4.007837 3.205367 14 H 2.078523 3.820968 4.783622 4.888442 4.006154 15 H 1.071886 2.286457 3.201801 4.435663 4.739874 16 H 1.087393 2.783635 2.599141 3.499186 4.184292 11 12 13 14 15 11 H 0.000000 12 H 1.795702 0.000000 13 H 2.779344 3.141131 0.000000 14 H 2.437808 2.414437 1.762925 0.000000 15 H 3.949098 2.678943 3.100464 2.408580 0.000000 16 H 4.273473 3.461686 2.469403 2.962440 1.854206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210228 1.142463 0.332497 2 6 0 1.501649 -0.076457 -0.269339 3 6 0 0.787774 -1.215761 -0.156778 4 6 0 -0.436863 -1.234095 0.558237 5 6 0 -1.600259 -0.063435 -0.369297 6 6 0 -1.113445 1.229429 -0.101510 7 1 0 0.798662 1.308401 1.308958 8 1 0 1.688100 2.018977 -0.075916 9 1 0 2.228120 -0.030541 -1.063073 10 1 0 0.981549 -2.004834 -0.858370 11 1 0 -0.970313 -2.166289 0.616702 12 1 0 -0.454545 -0.665824 1.457614 13 1 0 -1.747842 -0.411624 -1.393608 14 1 0 -2.485519 -0.301737 0.203784 15 1 0 -1.382795 1.757309 0.791648 16 1 0 -0.749919 1.803290 -0.950601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6339209 3.6040595 2.3610047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.3092080291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 0.006422 0.002680 -0.026914 Ang= 3.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724234. 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) = -231.588477394 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006626047 -0.028316359 0.022125029 2 6 0.015115660 0.009569068 0.001404683 3 6 -0.013894539 -0.003726668 0.008108706 4 6 0.002214630 0.001283591 0.016815411 5 6 -0.021045457 -0.009654796 -0.014591565 6 6 0.037108663 0.042610523 0.009893287 7 1 -0.007228063 0.008294742 -0.009558565 8 1 -0.002100023 -0.001795420 -0.000344800 9 1 -0.000560550 0.001372559 -0.002990758 10 1 -0.002217623 0.000722670 -0.004158756 11 1 -0.000345766 -0.000027446 -0.000803151 12 1 -0.003821883 -0.006048177 -0.008814924 13 1 0.010272807 0.003238504 -0.014942337 14 1 -0.002381187 0.000120173 -0.002812263 15 1 -0.001171106 -0.000059029 0.002493726 16 1 -0.003319516 -0.017583935 -0.001823722 ------------------------------------------------------------------- Cartesian Forces: Max 0.042610523 RMS 0.012354667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015759296 RMS 0.004901874 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06931 -0.00332 0.01021 0.01308 0.01494 Eigenvalues --- 0.01857 0.02121 0.02275 0.02915 0.03369 Eigenvalues --- 0.03650 0.04184 0.04904 0.06056 0.06443 Eigenvalues --- 0.07067 0.07664 0.08104 0.10801 0.12761 Eigenvalues --- 0.13870 0.14310 0.16215 0.18076 0.19855 Eigenvalues --- 0.23441 0.26475 0.29304 0.31786 0.33673 Eigenvalues --- 0.33954 0.34338 0.35629 0.36100 0.36150 Eigenvalues --- 0.36647 0.37123 0.38185 0.52339 0.56114 Eigenvalues --- 0.61583 0.721621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D27 D3 D24 1 0.48248 0.28496 0.25948 -0.25413 0.24684 D4 D47 A17 D41 R17 1 -0.24302 0.21409 -0.19290 0.18659 -0.16612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02390 -0.06565 -0.01770 -0.06931 2 R2 -0.45870 0.28496 -0.00518 -0.00332 3 R3 -0.00243 -0.06330 -0.00125 0.01021 4 R4 0.00255 0.00884 -0.00034 0.01308 5 R5 -0.03116 0.08686 -0.00023 0.01494 6 R6 0.00091 -0.00166 0.00239 0.01857 7 R7 -0.00138 -0.09399 -0.00445 0.02121 8 R8 0.00116 0.00082 -0.00027 0.02275 9 R9 -0.45337 0.48248 0.00078 0.02915 10 R10 0.00323 0.00078 0.00132 0.03369 11 R11 0.00348 -0.06373 -0.00303 0.03650 12 R12 0.03200 -0.09991 -0.00541 0.04184 13 R13 -0.01355 -0.00433 -0.00081 0.04904 14 R14 0.00134 -0.00048 -0.00146 0.06056 15 R15 0.00168 -0.00023 -0.00002 0.06443 16 R16 0.00089 0.09142 -0.00086 0.07067 17 R17 -0.06631 -0.16612 -0.00250 0.07664 18 A1 -0.00465 -0.03000 -0.00122 0.08104 19 A2 0.01894 0.03827 -0.00240 0.10801 20 A3 -0.02631 0.03293 0.00244 0.12761 21 A4 0.05241 -0.12837 0.00039 0.13870 22 A5 0.02776 0.00611 -0.00130 0.14310 23 A6 -0.01315 -0.02304 -0.00457 0.16215 24 A7 0.01884 0.00698 -0.01264 0.18076 25 A8 -0.01032 0.00743 0.00284 0.19855 26 A9 -0.00574 -0.01167 0.00016 0.23441 27 A10 -0.00137 0.04787 -0.01635 0.26475 28 A11 0.00756 -0.04008 -0.01637 0.29304 29 A12 -0.00076 -0.00918 0.02067 0.31786 30 A13 0.04278 -0.08969 -0.00353 0.33673 31 A14 -0.02385 0.02635 -0.00656 0.33954 32 A15 -0.02373 0.10475 0.00398 0.34338 33 A16 -0.02483 0.06027 -0.00164 0.35629 34 A17 0.06554 -0.19290 0.00403 0.36100 35 A18 -0.00644 0.01493 0.00424 0.36150 36 A19 0.05239 0.00916 0.00071 0.36647 37 A20 0.05573 -0.13451 -0.00290 0.37123 38 A21 -0.03661 -0.02853 -0.01026 0.38185 39 A22 -0.05214 0.05966 0.01513 0.52339 40 A23 -0.01710 0.02229 0.00179 0.56114 41 A24 0.00711 0.04004 0.00123 0.61583 42 A25 0.06003 -0.01010 0.01705 0.72162 43 A26 -0.00959 -0.07462 0.000001000.00000 44 A27 0.03199 -0.08348 0.000001000.00000 45 A28 -0.02894 0.06026 0.000001000.00000 46 A29 -0.00572 0.00449 0.000001000.00000 47 A30 0.00739 -0.00880 0.000001000.00000 48 A31 -0.03738 0.11346 0.000001000.00000 49 A32 -0.08199 0.04643 0.000001000.00000 50 D1 0.06205 -0.07106 0.000001000.00000 51 D2 0.07366 -0.05995 0.000001000.00000 52 D3 0.12558 -0.25413 0.000001000.00000 53 D4 0.13718 -0.24302 0.000001000.00000 54 D5 0.04338 -0.07340 0.000001000.00000 55 D6 0.05498 -0.06229 0.000001000.00000 56 D7 0.03842 0.02377 0.000001000.00000 57 D8 0.02510 0.04814 0.000001000.00000 58 D9 0.03510 0.04570 0.000001000.00000 59 D10 0.01640 -0.01549 0.000001000.00000 60 D11 0.00308 0.00888 0.000001000.00000 61 D12 0.01308 0.00644 0.000001000.00000 62 D13 0.01767 0.04809 0.000001000.00000 63 D14 0.00435 0.07246 0.000001000.00000 64 D15 0.01434 0.07002 0.000001000.00000 65 D16 -0.04908 0.13854 0.000001000.00000 66 D17 0.03265 -0.04419 0.000001000.00000 67 D18 -0.00630 -0.01851 0.000001000.00000 68 D19 0.01148 -0.02532 0.000001000.00000 69 D20 -0.01761 -0.03234 0.000001000.00000 70 D21 0.00017 -0.03915 0.000001000.00000 71 D22 -0.07617 0.01120 0.000001000.00000 72 D23 -0.09033 0.03741 0.000001000.00000 73 D24 -0.16791 0.24684 0.000001000.00000 74 D25 -0.09558 0.02384 0.000001000.00000 75 D26 -0.10975 0.05005 0.000001000.00000 76 D27 -0.18733 0.25948 0.000001000.00000 77 D28 0.13102 0.00584 0.000001000.00000 78 D29 0.14259 -0.00559 0.000001000.00000 79 D30 0.14911 -0.01014 0.000001000.00000 80 D31 0.14960 -0.00994 0.000001000.00000 81 D32 0.16117 -0.02137 0.000001000.00000 82 D33 0.16769 -0.02592 0.000001000.00000 83 D34 0.13982 0.02583 0.000001000.00000 84 D35 0.15139 0.01440 0.000001000.00000 85 D36 0.15790 0.00985 0.000001000.00000 86 D37 -0.06164 -0.01674 0.000001000.00000 87 D38 -0.07880 0.05285 0.000001000.00000 88 D39 0.00406 -0.11839 0.000001000.00000 89 D40 -0.14884 0.11700 0.000001000.00000 90 D41 -0.16600 0.18659 0.000001000.00000 91 D42 -0.08314 0.01536 0.000001000.00000 92 D43 -0.08428 -0.03651 0.000001000.00000 93 D44 -0.10144 0.03308 0.000001000.00000 94 D45 -0.01858 -0.13815 0.000001000.00000 95 D46 -0.13343 0.07424 0.000001000.00000 96 D47 -0.20445 0.21409 0.000001000.00000 97 D48 -0.19116 0.10819 0.000001000.00000 RFO step: Lambda0=4.258494968D-03 Lambda=-1.09915129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.05967604 RMS(Int)= 0.00377541 Iteration 2 RMS(Cart)= 0.00330896 RMS(Int)= 0.00157053 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00157050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62726 0.00738 0.00000 0.00850 0.00768 2.63494 R2 4.47006 -0.01512 0.00000 0.03113 0.03262 4.50268 R3 2.02686 0.00170 0.00000 -0.00143 -0.00013 2.02673 R4 2.03831 -0.00248 0.00000 -0.00391 -0.00391 2.03440 R5 2.54959 0.01576 0.00000 0.09351 0.09337 2.64296 R6 2.03519 0.00031 0.00000 -0.00214 -0.00214 2.03305 R7 2.68003 -0.00149 0.00000 -0.03205 -0.03131 2.64872 R8 2.02863 0.00055 0.00000 -0.00011 -0.00011 2.02852 R9 3.57765 -0.01085 0.00000 0.03863 0.03920 3.61685 R10 2.03264 0.00029 0.00000 -0.00084 -0.00084 2.03180 R11 2.01069 0.00777 0.00000 0.02142 0.02142 2.03212 R12 2.65921 0.01528 0.00000 0.00840 0.00869 2.66790 R13 2.06338 -0.00542 0.00000 -0.03283 -0.03109 2.03229 R14 2.04309 0.00136 0.00000 0.00200 0.00200 2.04509 R15 2.02557 -0.00139 0.00000 0.00213 0.00213 2.02770 R16 2.05487 -0.01185 0.00000 0.00268 0.00268 2.05755 R17 7.73335 -0.00888 0.00000 -0.12413 -0.12612 7.60723 A1 1.73019 0.00050 0.00000 0.00495 0.00379 1.73398 A2 2.22707 -0.00117 0.00000 -0.00023 -0.00091 2.22616 A3 2.04393 -0.00020 0.00000 0.00128 0.00188 2.04582 A4 1.35350 0.00772 0.00000 0.02800 0.02999 1.38349 A5 1.91332 -0.00432 0.00000 -0.01310 -0.01372 1.89959 A6 1.97034 0.00004 0.00000 -0.00774 -0.00802 1.96232 A7 2.20598 -0.00128 0.00000 -0.00477 -0.00575 2.20023 A8 2.00761 0.00150 0.00000 0.02068 0.02105 2.02866 A9 2.04250 -0.00022 0.00000 -0.01020 -0.00997 2.03253 A10 2.10584 -0.00025 0.00000 -0.02205 -0.02141 2.08442 A11 2.06084 0.00035 0.00000 0.00193 0.00150 2.06234 A12 2.06674 0.00018 0.00000 0.02468 0.02437 2.09111 A13 1.85005 -0.00551 0.00000 -0.03547 -0.03612 1.81393 A14 2.05653 0.00008 0.00000 0.02486 0.02348 2.08002 A15 2.01928 0.00191 0.00000 -0.03513 -0.03594 1.98334 A16 1.83150 0.00394 0.00000 0.10197 0.10152 1.93301 A17 1.64452 0.00320 0.00000 -0.02137 -0.02292 1.62160 A18 1.99180 -0.00294 0.00000 -0.02496 -0.02460 1.96720 A19 1.83619 0.01024 0.00000 0.04383 0.04262 1.87881 A20 1.92355 -0.00288 0.00000 -0.07169 -0.07315 1.85040 A21 1.67818 -0.00551 0.00000 -0.02699 -0.02800 1.65019 A22 2.11561 -0.00732 0.00000 -0.00915 -0.00582 2.10979 A23 1.96590 0.00231 0.00000 0.03648 0.03607 2.00197 A24 1.89262 0.00353 0.00000 0.01833 0.01536 1.90798 A25 1.91875 -0.00516 0.00000 -0.05291 -0.05252 1.86623 A26 1.68310 0.00334 0.00000 -0.01281 -0.01709 1.66601 A27 1.40429 0.00632 0.00000 -0.06211 -0.05524 1.34905 A28 2.12246 -0.00582 0.00000 -0.05469 -0.05886 2.06359 A29 2.03971 0.00751 0.00000 0.11785 0.11402 2.15373 A30 2.06548 -0.00287 0.00000 -0.01392 -0.01706 2.04842 A31 1.12910 -0.00562 0.00000 -0.04639 -0.04632 1.08277 A32 0.57781 0.00203 0.00000 0.06499 0.06711 0.64491 D1 -0.77536 -0.00393 0.00000 -0.03636 -0.03693 -0.81229 D2 2.10915 -0.00390 0.00000 -0.01083 -0.01160 2.09755 D3 0.64303 0.00614 0.00000 0.00273 0.00377 0.64681 D4 -2.75563 0.00617 0.00000 0.02825 0.02909 -2.72654 D5 -2.82918 0.00106 0.00000 -0.02437 -0.02367 -2.85285 D6 0.05534 0.00109 0.00000 0.00116 0.00165 0.05699 D7 0.35745 0.00830 0.00000 0.00493 0.00578 0.36323 D8 2.57419 0.00131 0.00000 -0.08636 -0.08647 2.48772 D9 -1.65398 -0.00180 0.00000 -0.10124 -0.10188 -1.75586 D10 -1.85360 0.00930 0.00000 0.00493 0.00572 -1.84788 D11 0.36315 0.00231 0.00000 -0.08636 -0.08654 0.27661 D12 2.41816 -0.00079 0.00000 -0.10124 -0.10194 2.31621 D13 2.50740 0.00650 0.00000 0.00345 0.00411 2.51152 D14 -1.55904 -0.00049 0.00000 -0.08783 -0.08814 -1.64718 D15 0.49597 -0.00359 0.00000 -0.10271 -0.10354 0.39242 D16 -1.19464 -0.00055 0.00000 0.00786 0.00974 -1.18490 D17 2.26601 0.00438 0.00000 0.03264 0.03460 2.30061 D18 0.07655 -0.00146 0.00000 0.00888 0.00876 0.08531 D19 2.87928 -0.00048 0.00000 0.02883 0.02841 2.90769 D20 -2.80345 -0.00172 0.00000 -0.02109 -0.02063 -2.82408 D21 -0.00071 -0.00074 0.00000 -0.00114 -0.00098 -0.00170 D22 1.09547 -0.00199 0.00000 0.00029 0.00031 1.09578 D23 3.13819 -0.00099 0.00000 0.11889 0.11871 -3.02629 D24 -0.70023 -0.00346 0.00000 0.05957 0.05877 -0.64146 D25 -1.70614 -0.00301 0.00000 -0.01537 -0.01515 -1.72129 D26 0.33658 -0.00200 0.00000 0.10324 0.10325 0.43983 D27 2.78134 -0.00447 0.00000 0.04392 0.04332 2.82466 D28 -1.25628 0.00178 0.00000 -0.06278 -0.06445 -1.32073 D29 1.05191 -0.00197 0.00000 -0.09213 -0.09198 0.95992 D30 3.01108 -0.00129 0.00000 -0.10307 -0.10337 2.90772 D31 2.83842 0.00248 0.00000 -0.12818 -0.12974 2.70867 D32 -1.13658 -0.00127 0.00000 -0.15752 -0.15728 -1.29386 D33 0.82260 -0.00059 0.00000 -0.16846 -0.16866 0.65393 D34 0.80775 0.00367 0.00000 -0.11652 -0.11736 0.69040 D35 3.11595 -0.00008 0.00000 -0.14587 -0.14489 2.97105 D36 -1.20806 0.00060 0.00000 -0.15681 -0.15628 -1.36434 D37 0.47745 -0.00294 0.00000 0.03094 0.03175 0.50921 D38 -1.46503 0.00041 0.00000 0.12484 0.12357 -1.34146 D39 2.03437 0.00457 0.00000 -0.02673 -0.02913 2.00524 D40 -1.71616 -0.00290 0.00000 0.09708 0.09868 -1.61749 D41 2.62454 0.00045 0.00000 0.19098 0.19050 2.81503 D42 -0.15925 0.00460 0.00000 0.03941 0.03780 -0.12145 D43 2.28412 -0.00333 0.00000 0.03546 0.03615 2.32027 D44 0.34164 0.00003 0.00000 0.12937 0.12797 0.46961 D45 -2.44215 0.00418 0.00000 -0.02221 -0.02473 -2.46688 D46 0.89283 0.00002 0.00000 0.05222 0.04773 0.94057 D47 -3.07661 0.00019 0.00000 0.12003 0.11684 -2.95977 D48 3.10501 0.00447 0.00000 0.11435 0.11463 -3.06354 Item Value Threshold Converged? Maximum Force 0.015759 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.239831 0.001800 NO RMS Displacement 0.059314 0.001200 NO Predicted change in Energy=-5.417195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650635 -0.312954 -0.394335 2 6 0 0.718441 0.717040 -0.274581 3 6 0 -0.670174 0.566513 -0.202740 4 6 0 -1.221374 -0.721012 -0.147465 5 6 0 -0.541097 -1.443597 1.489094 6 6 0 0.810142 -1.791686 1.274275 7 1 0 1.554650 -1.218873 -0.960331 8 1 0 2.676105 -0.077955 -0.165939 9 1 0 1.109771 1.684676 -0.013840 10 1 0 -1.256144 1.411561 0.105190 11 1 0 -2.288990 -0.836833 -0.200389 12 1 0 -0.695315 -1.441377 -0.748062 13 1 0 -0.815344 -0.744461 2.258879 14 1 0 -1.226798 -2.280706 1.504894 15 1 0 1.022121 -2.691415 0.729379 16 1 0 1.642131 -1.306106 1.781732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394350 0.000000 3 C 2.489242 1.398596 0.000000 4 C 2.911339 2.418065 1.401641 0.000000 5 C 3.103119 3.060284 2.630495 1.913957 0.000000 6 C 2.382716 2.949757 3.151827 2.700879 1.411793 7 H 1.072498 2.217488 2.951505 2.935119 3.231461 8 H 1.076559 2.115719 3.407973 3.950217 3.867106 9 H 2.104243 1.075846 2.110492 3.352526 3.843211 10 H 3.416554 2.127340 1.073447 2.147769 3.252446 11 H 3.979034 3.385952 2.142418 1.075183 2.505523 12 H 2.627155 2.623291 2.080776 1.075351 2.242467 13 H 3.647848 3.302560 2.792722 2.440471 1.075439 14 H 3.969728 3.992113 3.366378 2.272215 1.082215 15 H 2.704596 3.566191 3.787717 3.112011 2.139595 16 H 2.392005 3.028983 3.576532 3.501970 2.207039 6 7 8 9 10 6 C 0.000000 7 H 2.424019 0.000000 8 H 2.914260 1.786173 0.000000 9 H 3.719424 3.086156 2.362923 0.000000 10 H 3.987115 3.994381 4.213639 2.384599 0.000000 11 H 3.562443 3.936627 5.022873 4.236082 2.493075 12 H 2.545382 2.270883 3.682970 3.683697 3.030152 13 H 2.169868 4.025574 4.302812 3.843440 3.079141 14 H 2.107476 3.865395 4.782934 4.846686 3.948780 15 H 1.073014 2.303711 3.219850 4.439620 4.734397 16 H 1.088809 2.744844 2.524060 3.528776 4.312366 11 12 13 14 15 11 H 0.000000 12 H 1.790312 0.000000 13 H 2.868477 3.088979 0.000000 14 H 2.474067 2.462267 1.760067 0.000000 15 H 3.907352 2.587473 3.083225 2.414072 0.000000 16 H 4.427497 3.447000 2.565599 3.042571 1.846873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157984 1.185727 0.345891 2 6 0 1.491747 -0.011925 -0.285334 3 6 0 0.804636 -1.224339 -0.166997 4 6 0 -0.388914 -1.270769 0.566406 5 6 0 -1.565196 -0.105370 -0.393507 6 6 0 -1.181322 1.222329 -0.105379 7 1 0 0.765686 1.315779 1.335558 8 1 0 1.601012 2.086925 -0.042113 9 1 0 2.212599 0.054757 -1.081181 10 1 0 1.031483 -2.005704 -0.867210 11 1 0 -0.857393 -2.221804 0.745512 12 1 0 -0.384909 -0.639413 1.436896 13 1 0 -1.581260 -0.467990 -1.405840 14 1 0 -2.456471 -0.440267 0.120945 15 1 0 -1.461797 1.637273 0.843576 16 1 0 -0.782560 1.906525 -0.852620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810726 3.6472217 2.3546919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.4060761234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.003563 0.001566 -0.017531 Ang= -2.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724206. 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) = -231.587335496 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012879510 -0.012339723 0.017205327 2 6 -0.018263123 -0.001351454 0.000974651 3 6 0.028982034 0.004912566 0.002912166 4 6 0.013548004 -0.006531744 -0.005676473 5 6 -0.008680698 -0.012173020 -0.004778637 6 6 0.018867500 0.032943382 -0.006684537 7 1 -0.009031129 0.006323904 -0.005617178 8 1 -0.000616223 -0.000101326 -0.000197004 9 1 0.000465254 0.000385831 -0.000834195 10 1 -0.000902234 0.000799513 -0.003721940 11 1 -0.000707575 -0.000374386 0.008890824 12 1 -0.007901001 -0.002243972 -0.003596179 13 1 0.006885610 0.005117551 -0.003722480 14 1 0.001908296 -0.000707317 -0.002492383 15 1 0.002199296 -0.001513009 0.004294381 16 1 -0.013874502 -0.013146797 0.003043658 ------------------------------------------------------------------- Cartesian Forces: Max 0.032943382 RMS 0.009833795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026616316 RMS 0.004363065 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06431 -0.00056 0.01024 0.01338 0.01511 Eigenvalues --- 0.01860 0.02265 0.02465 0.02962 0.03558 Eigenvalues --- 0.03897 0.04437 0.04972 0.06088 0.06420 Eigenvalues --- 0.07089 0.07662 0.08176 0.10951 0.12909 Eigenvalues --- 0.13978 0.14535 0.16345 0.18036 0.19861 Eigenvalues --- 0.23548 0.26606 0.29243 0.32220 0.33731 Eigenvalues --- 0.33975 0.34914 0.35692 0.36117 0.36176 Eigenvalues --- 0.36681 0.37119 0.39169 0.52775 0.56441 Eigenvalues --- 0.61706 0.722381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D3 D27 D4 1 0.48977 0.28067 -0.26124 0.25873 -0.25739 D24 A17 D47 R17 D41 1 0.24016 -0.19171 0.18994 -0.16053 0.15665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02356 -0.07162 -0.01287 -0.06431 2 R2 -0.47412 0.28067 0.00097 -0.00056 3 R3 -0.00683 -0.05928 0.00013 0.01024 4 R4 0.00252 0.00895 -0.00095 0.01338 5 R5 -0.03521 0.05841 0.00081 0.01511 6 R6 0.00085 -0.00105 0.00200 0.01860 7 R7 -0.00160 -0.08944 -0.00053 0.02265 8 R8 0.00099 0.00118 0.00181 0.02465 9 R9 -0.47056 0.48977 -0.00123 0.02962 10 R10 0.00304 0.00123 -0.00022 0.03558 11 R11 0.00247 -0.07201 -0.00785 0.03897 12 R12 0.03161 -0.11136 -0.00539 0.04437 13 R13 -0.01577 0.00515 -0.00099 0.04972 14 R14 0.00109 -0.00197 -0.00159 0.06088 15 R15 0.00134 -0.00125 0.00132 0.06420 16 R16 0.00069 0.07926 -0.00294 0.07089 17 R17 -0.05790 -0.16053 0.00255 0.07662 18 A1 -0.00371 -0.03499 0.00221 0.08176 19 A2 0.02202 0.03681 -0.00047 0.10951 20 A3 -0.02828 0.03373 0.00035 0.12909 21 A4 0.04504 -0.13028 -0.00272 0.13978 22 A5 0.03015 0.00415 0.00643 0.14535 23 A6 -0.01442 -0.01572 0.00121 0.16345 24 A7 0.02032 0.00496 -0.01026 0.18036 25 A8 -0.01207 0.00386 0.00231 0.19861 26 A9 -0.00626 -0.00788 0.00399 0.23548 27 A10 -0.00246 0.05401 -0.00457 0.26606 28 A11 0.00777 -0.04172 -0.00021 0.29243 29 A12 -0.00085 -0.01543 -0.00259 0.32220 30 A13 0.04236 -0.08791 -0.00142 0.33731 31 A14 -0.02638 0.03045 -0.00102 0.33975 32 A15 -0.01959 0.11521 -0.01139 0.34914 33 A16 -0.02851 0.02797 -0.00681 0.35692 34 A17 0.06962 -0.19171 -0.00117 0.36117 35 A18 -0.00950 0.03282 -0.00125 0.36176 36 A19 0.05198 0.00078 0.00351 0.36681 37 A20 0.06772 -0.12448 -0.00215 0.37119 38 A21 -0.03785 -0.02787 -0.02870 0.39169 39 A22 -0.05936 0.05927 -0.00623 0.52775 40 A23 -0.01662 0.01578 0.01272 0.56441 41 A24 0.01275 0.03531 -0.00945 0.61706 42 A25 0.06257 -0.00201 0.00599 0.72238 43 A26 -0.00875 -0.07195 0.000001000.00000 44 A27 0.02344 -0.06552 0.000001000.00000 45 A28 -0.02237 0.06570 0.000001000.00000 46 A29 -0.00376 -0.02713 0.000001000.00000 47 A30 0.01099 -0.01307 0.000001000.00000 48 A31 -0.03632 0.12199 0.000001000.00000 49 A32 -0.09066 0.03797 0.000001000.00000 50 D1 0.06437 -0.07310 0.000001000.00000 51 D2 0.07353 -0.06925 0.000001000.00000 52 D3 0.12024 -0.26124 0.000001000.00000 53 D4 0.12940 -0.25739 0.000001000.00000 54 D5 0.04295 -0.07005 0.000001000.00000 55 D6 0.05211 -0.06620 0.000001000.00000 56 D7 0.03511 0.03084 0.000001000.00000 57 D8 0.02593 0.07169 0.000001000.00000 58 D9 0.03882 0.07347 0.000001000.00000 59 D10 0.00934 -0.00233 0.000001000.00000 60 D11 0.00017 0.03853 0.000001000.00000 61 D12 0.01305 0.04030 0.000001000.00000 62 D13 0.01369 0.05291 0.000001000.00000 63 D14 0.00451 0.09377 0.000001000.00000 64 D15 0.01739 0.09554 0.000001000.00000 65 D16 -0.04684 0.13617 0.000001000.00000 66 D17 0.03021 -0.05536 0.000001000.00000 67 D18 -0.00653 -0.02121 0.000001000.00000 68 D19 0.00856 -0.03500 0.000001000.00000 69 D20 -0.01503 -0.02645 0.000001000.00000 70 D21 0.00006 -0.04023 0.000001000.00000 71 D22 -0.07091 0.01658 0.000001000.00000 72 D23 -0.09102 0.00053 0.000001000.00000 73 D24 -0.16441 0.24016 0.000001000.00000 74 D25 -0.08784 0.03515 0.000001000.00000 75 D26 -0.10794 0.01910 0.000001000.00000 76 D27 -0.18133 0.25873 0.000001000.00000 77 D28 0.12794 0.01699 0.000001000.00000 78 D29 0.13360 0.00781 0.000001000.00000 79 D30 0.14772 0.01092 0.000001000.00000 80 D31 0.14932 0.02235 0.000001000.00000 81 D32 0.15498 0.01316 0.000001000.00000 82 D33 0.16910 0.01628 0.000001000.00000 83 D34 0.13557 0.06498 0.000001000.00000 84 D35 0.14123 0.05580 0.000001000.00000 85 D36 0.15535 0.05891 0.000001000.00000 86 D37 -0.05412 -0.02943 0.000001000.00000 87 D38 -0.07327 0.02935 0.000001000.00000 88 D39 0.01357 -0.11790 0.000001000.00000 89 D40 -0.15040 0.09787 0.000001000.00000 90 D41 -0.16954 0.15665 0.000001000.00000 91 D42 -0.08270 0.00939 0.000001000.00000 92 D43 -0.07764 -0.05509 0.000001000.00000 93 D44 -0.09679 0.00369 0.000001000.00000 94 D45 -0.00995 -0.14356 0.000001000.00000 95 D46 -0.11541 0.05287 0.000001000.00000 96 D47 -0.19441 0.18994 0.000001000.00000 97 D48 -0.18426 0.08269 0.000001000.00000 RFO step: Lambda0=2.478341524D-03 Lambda=-7.01305329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.06329764 RMS(Int)= 0.00357135 Iteration 2 RMS(Cart)= 0.00293594 RMS(Int)= 0.00180254 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00180252 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00180252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00627 0.00000 -0.02602 -0.02704 2.60790 R2 4.50268 -0.00893 0.00000 0.06669 0.06850 4.57118 R3 2.02673 0.00182 0.00000 0.00958 0.01168 2.03840 R4 2.03440 -0.00065 0.00000 -0.00277 -0.00277 2.03163 R5 2.64296 -0.02662 0.00000 -0.05035 -0.04986 2.59311 R6 2.03305 0.00031 0.00000 0.00093 0.00093 2.03398 R7 2.64872 0.00501 0.00000 -0.00733 -0.00567 2.64305 R8 2.02852 0.00005 0.00000 0.00081 0.00081 2.02933 R9 3.61685 -0.00601 0.00000 0.08867 0.08960 3.70645 R10 2.03180 0.00031 0.00000 -0.00033 -0.00033 2.03147 R11 2.03212 -0.00035 0.00000 -0.02810 -0.02810 2.00402 R12 2.66790 -0.00348 0.00000 -0.05043 -0.05017 2.61773 R13 2.03229 0.00525 0.00000 0.00238 0.00464 2.03692 R14 2.04509 -0.00070 0.00000 -0.01118 -0.01118 2.03391 R15 2.02770 -0.00048 0.00000 -0.00008 -0.00008 2.02762 R16 2.05755 -0.01505 0.00000 -0.03838 -0.03838 2.01917 R17 7.60723 -0.00825 0.00000 -0.12522 -0.12846 7.47877 A1 1.73398 0.00301 0.00000 0.00875 0.00817 1.74216 A2 2.22616 -0.00177 0.00000 -0.05397 -0.05561 2.17055 A3 2.04582 -0.00147 0.00000 -0.00313 -0.00226 2.04356 A4 1.38349 0.00372 0.00000 0.04002 0.04400 1.42749 A5 1.89959 -0.00267 0.00000 -0.05193 -0.05379 1.84580 A6 1.96232 0.00174 0.00000 0.05527 0.05610 2.01841 A7 2.20023 -0.00161 0.00000 -0.02605 -0.02851 2.17172 A8 2.02866 0.00052 0.00000 0.00256 0.00328 2.03193 A9 2.03253 0.00111 0.00000 0.01356 0.01384 2.04636 A10 2.08442 0.00149 0.00000 0.00587 0.00597 2.09039 A11 2.06234 -0.00116 0.00000 -0.00820 -0.00892 2.05343 A12 2.09111 -0.00015 0.00000 -0.01191 -0.01259 2.07852 A13 1.81393 -0.00064 0.00000 -0.03215 -0.03255 1.78138 A14 2.08002 0.00173 0.00000 0.03101 0.02530 2.10532 A15 1.98334 0.00240 0.00000 0.03752 0.03562 2.01897 A16 1.93301 -0.00590 0.00000 -0.08803 -0.08730 1.84572 A17 1.62160 0.00403 0.00000 -0.02387 -0.02324 1.59836 A18 1.96720 -0.00180 0.00000 0.04024 0.03618 2.00338 A19 1.87881 -0.00182 0.00000 -0.03768 -0.04148 1.83733 A20 1.85040 0.00365 0.00000 -0.01567 -0.01867 1.83173 A21 1.65019 -0.00007 0.00000 -0.00959 -0.00757 1.64262 A22 2.10979 -0.00441 0.00000 -0.02703 -0.02458 2.08521 A23 2.00197 0.00144 0.00000 0.01782 0.01654 2.01851 A24 1.90798 0.00230 0.00000 0.06520 0.06320 1.97118 A25 1.86623 -0.00287 0.00000 -0.02816 -0.02908 1.83716 A26 1.66601 0.00151 0.00000 -0.02413 -0.02565 1.64037 A27 1.34905 0.00720 0.00000 -0.00407 -0.00246 1.34659 A28 2.06359 -0.00082 0.00000 0.00696 0.00640 2.06999 A29 2.15373 0.00000 0.00000 -0.02320 -0.02404 2.12969 A30 2.04842 -0.00031 0.00000 0.02828 0.02771 2.07613 A31 1.08277 -0.00363 0.00000 -0.06139 -0.06216 1.02062 A32 0.64491 0.00020 0.00000 0.10974 0.11121 0.75613 D1 -0.81229 -0.00273 0.00000 -0.02918 -0.02928 -0.84157 D2 2.09755 -0.00245 0.00000 -0.07911 -0.07979 2.01776 D3 0.64681 0.00410 0.00000 0.02372 0.02514 0.67195 D4 -2.72654 0.00439 0.00000 -0.02621 -0.02537 -2.75191 D5 -2.85285 -0.00084 0.00000 0.02925 0.03109 -2.82176 D6 0.05699 -0.00056 0.00000 -0.02068 -0.01942 0.03757 D7 0.36323 0.00300 0.00000 -0.05188 -0.05222 0.31101 D8 2.48772 0.00187 0.00000 -0.06283 -0.06323 2.42449 D9 -1.75586 0.00119 0.00000 -0.02888 -0.02928 -1.78515 D10 -1.84788 0.00490 0.00000 0.00159 0.00118 -1.84670 D11 0.27661 0.00378 0.00000 -0.00936 -0.00983 0.26678 D12 2.31621 0.00310 0.00000 0.02459 0.02412 2.34033 D13 2.51152 0.00176 0.00000 -0.07268 -0.07230 2.43922 D14 -1.64718 0.00063 0.00000 -0.08363 -0.08331 -1.73049 D15 0.39242 -0.00004 0.00000 -0.04968 -0.04937 0.34306 D16 -1.18490 -0.00464 0.00000 -0.02348 -0.01878 -1.20368 D17 2.30061 0.00062 0.00000 -0.02002 -0.01514 2.28547 D18 0.08531 -0.00013 0.00000 0.02668 0.02691 0.11222 D19 2.90769 0.00041 0.00000 -0.02421 -0.02462 2.88307 D20 -2.82408 -0.00034 0.00000 0.07801 0.07909 -2.74498 D21 -0.00170 0.00020 0.00000 0.02711 0.02756 0.02586 D22 1.09578 0.00227 0.00000 0.02038 0.01981 1.11559 D23 -3.02629 -0.00494 0.00000 -0.10263 -0.10470 -3.13099 D24 -0.64146 -0.00278 0.00000 0.05097 0.05180 -0.58965 D25 -1.72129 0.00190 0.00000 0.07137 0.07134 -1.64995 D26 0.43983 -0.00531 0.00000 -0.05165 -0.05317 0.38666 D27 2.82466 -0.00315 0.00000 0.10196 0.10333 2.92799 D28 -1.32073 0.00123 0.00000 -0.09838 -0.09914 -1.41987 D29 0.95992 -0.00297 0.00000 -0.16678 -0.16449 0.79543 D30 2.90772 0.00017 0.00000 -0.10410 -0.10398 2.80373 D31 2.70867 0.00324 0.00000 -0.05936 -0.06161 2.64707 D32 -1.29386 -0.00096 0.00000 -0.12776 -0.12695 -1.42081 D33 0.65393 0.00218 0.00000 -0.06508 -0.06645 0.58749 D34 0.69040 0.00483 0.00000 -0.07186 -0.07364 0.61676 D35 2.97105 0.00062 0.00000 -0.14026 -0.13899 2.83207 D36 -1.36434 0.00377 0.00000 -0.07758 -0.07848 -1.44282 D37 0.50921 -0.00172 0.00000 0.08270 0.07999 0.58919 D38 -1.34146 -0.00133 0.00000 0.12727 0.12691 -1.21454 D39 2.00524 0.00527 0.00000 0.05381 0.05340 2.05864 D40 -1.61749 -0.00183 0.00000 0.15852 0.15621 -1.46127 D41 2.81503 -0.00145 0.00000 0.20310 0.20314 3.01817 D42 -0.12145 0.00515 0.00000 0.12963 0.12963 0.00817 D43 2.32027 -0.00216 0.00000 0.05839 0.05501 2.37529 D44 0.46961 -0.00178 0.00000 0.10296 0.10194 0.57155 D45 -2.46688 0.00482 0.00000 0.02950 0.02843 -2.43845 D46 0.94057 0.00169 0.00000 0.01393 0.00908 0.94964 D47 -2.95977 0.00187 0.00000 0.09295 0.09036 -2.86941 D48 -3.06354 0.00241 0.00000 0.12614 0.12293 -2.94062 Item Value Threshold Converged? Maximum Force 0.026616 0.000450 NO RMS Force 0.004363 0.000300 NO Maximum Displacement 0.237802 0.001800 NO RMS Displacement 0.064047 0.001200 NO Predicted change in Energy=-2.860180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628771 -0.291714 -0.393548 2 6 0 0.707268 0.727686 -0.266367 3 6 0 -0.652488 0.545352 -0.238365 4 6 0 -1.178967 -0.750033 -0.206839 5 6 0 -0.520649 -1.418341 1.515645 6 6 0 0.782041 -1.823827 1.275900 7 1 0 1.498742 -1.154357 -1.027964 8 1 0 2.641337 -0.075209 -0.104301 9 1 0 1.084814 1.674075 0.080488 10 1 0 -1.258122 1.363544 0.103660 11 1 0 -2.242093 -0.908943 -0.194482 12 1 0 -0.625896 -1.483853 -0.736216 13 1 0 -0.707181 -0.618622 2.213864 14 1 0 -1.250432 -2.207097 1.576476 15 1 0 0.945892 -2.693395 0.669044 16 1 0 1.615723 -1.372451 1.768767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380043 0.000000 3 C 2.434935 1.372212 0.000000 4 C 2.851019 2.396889 1.398640 0.000000 5 C 3.087768 3.047750 2.636289 1.961369 0.000000 6 C 2.418962 2.982348 3.156562 2.682742 1.385244 7 H 1.078677 2.179116 2.853116 2.829814 3.258462 8 H 1.075094 2.100364 3.354453 3.880802 3.798208 9 H 2.094021 1.076337 2.096164 3.329198 3.768318 10 H 3.364706 2.098569 1.073876 2.137728 3.205691 11 H 3.924816 3.373788 2.154934 1.075008 2.479393 12 H 2.573351 2.624687 2.089554 1.060481 2.255271 13 H 3.515983 3.156700 2.715005 2.469748 1.077893 14 H 3.979886 3.980152 3.350695 2.303987 1.076299 15 H 2.713576 3.554677 3.723935 3.009793 2.119727 16 H 2.417388 3.062292 3.584875 3.478608 2.151805 6 7 8 9 10 6 C 0.000000 7 H 2.503925 0.000000 8 H 2.901655 1.822974 0.000000 9 H 3.708908 3.065946 2.348809 0.000000 10 H 3.961786 3.901371 4.161615 2.363538 0.000000 11 H 3.484885 3.840412 4.954910 4.220888 2.494250 12 H 2.479210 2.169740 3.613641 3.683210 3.035254 13 H 2.133091 3.957595 4.108742 3.608185 2.947114 14 H 2.090021 3.930563 4.745084 4.770204 3.862477 15 H 1.072972 2.356717 3.213641 4.409137 4.651461 16 H 1.068496 2.807659 2.498620 3.523275 4.303166 11 12 13 14 15 11 H 0.000000 12 H 1.798913 0.000000 13 H 2.870605 3.075419 0.000000 14 H 2.409334 2.502333 1.795729 0.000000 15 H 3.754091 2.430693 3.069821 2.425646 0.000000 16 H 4.353382 3.363362 2.482389 2.991397 1.844710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086466 1.223570 0.344785 2 6 0 1.486183 0.074756 -0.307113 3 6 0 0.889140 -1.151354 -0.154920 4 6 0 -0.281263 -1.264655 0.602387 5 6 0 -1.547685 -0.185548 -0.436205 6 6 0 -1.294559 1.126420 -0.070736 7 1 0 0.749863 1.256621 1.369065 8 1 0 1.416698 2.160187 -0.066949 9 1 0 2.129613 0.207123 -1.159743 10 1 0 1.117826 -1.910413 -0.879311 11 1 0 -0.755047 -2.219957 0.738655 12 1 0 -0.357150 -0.608409 1.431966 13 1 0 -1.398003 -0.489339 -1.459513 14 1 0 -2.417257 -0.634526 0.011773 15 1 0 -1.556236 1.443134 0.920468 16 1 0 -0.959993 1.856436 -0.775595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5988850 3.6039620 2.3990233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.7856018657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 -0.003908 -0.001145 -0.032810 Ang= -3.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724277. 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) = -231.586682282 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006762830 -0.010967981 0.008550577 2 6 0.009926584 0.000554356 0.005091909 3 6 -0.008715197 -0.001920794 0.006103478 4 6 0.001876581 0.008327036 0.002480910 5 6 -0.006810393 -0.006569189 0.001430522 6 6 0.015890556 0.023498169 -0.012982585 7 1 -0.002185623 0.006367976 0.002522058 8 1 0.001295245 -0.002925532 -0.004417005 9 1 -0.000386128 0.001229871 -0.002393352 10 1 -0.002826100 0.000622954 -0.005245303 11 1 0.000311731 0.001889349 0.002114107 12 1 -0.004182316 -0.008123942 -0.009619767 13 1 0.002182901 -0.001639452 -0.002910440 14 1 -0.004099964 0.000759849 -0.003255193 15 1 0.003876342 -0.004087833 0.007448872 16 1 0.000608610 -0.007014836 0.005081214 ------------------------------------------------------------------- Cartesian Forces: Max 0.023498169 RMS 0.006677135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011465797 RMS 0.002938222 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06296 0.00191 0.01021 0.01353 0.01496 Eigenvalues --- 0.02214 0.02272 0.02454 0.02941 0.03533 Eigenvalues --- 0.03897 0.04531 0.05085 0.06059 0.06371 Eigenvalues --- 0.07147 0.07602 0.08158 0.10941 0.12851 Eigenvalues --- 0.13726 0.14513 0.16426 0.18012 0.19731 Eigenvalues --- 0.23496 0.26440 0.28915 0.32476 0.33734 Eigenvalues --- 0.33967 0.34850 0.35899 0.36131 0.36319 Eigenvalues --- 0.36743 0.37122 0.39164 0.53020 0.56418 Eigenvalues --- 0.61567 0.720401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D3 D27 D4 1 0.49324 0.28205 -0.26056 0.25756 -0.25415 D24 D47 A17 R17 D41 1 0.24342 0.18340 -0.18118 -0.16512 0.15109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02531 -0.07005 -0.00450 -0.06296 2 R2 -0.49081 0.28205 -0.00217 0.00191 3 R3 -0.01413 -0.05988 -0.00124 0.01021 4 R4 0.00244 0.00882 -0.00037 0.01353 5 R5 -0.03535 0.07100 0.00087 0.01496 6 R6 0.00070 -0.00105 -0.00370 0.02214 7 R7 -0.00392 -0.09330 -0.00198 0.02272 8 R8 0.00082 0.00131 -0.00411 0.02454 9 R9 -0.48760 0.49324 -0.00203 0.02941 10 R10 0.00287 0.00111 -0.00083 0.03533 11 R11 0.00306 -0.06642 -0.00118 0.03897 12 R12 0.03122 -0.10644 -0.00008 0.04531 13 R13 -0.01855 0.00804 -0.00372 0.05085 14 R14 0.00124 -0.00050 -0.00138 0.06059 15 R15 0.00112 -0.00195 -0.00047 0.06371 16 R16 0.00165 0.08177 0.00141 0.07147 17 R17 -0.04981 -0.16512 0.00187 0.07602 18 A1 -0.00064 -0.04332 -0.00161 0.08158 19 A2 0.02812 0.04125 0.00249 0.10941 20 A3 -0.03089 0.03560 0.00181 0.12851 21 A4 0.03656 -0.12899 -0.00039 0.13726 22 A5 0.03292 0.00865 -0.00183 0.14513 23 A6 -0.01799 -0.02100 0.00213 0.16426 24 A7 0.02406 0.00802 -0.00002 0.18012 25 A8 -0.01332 0.00363 0.00368 0.19731 26 A9 -0.00799 -0.00972 -0.00154 0.23496 27 A10 -0.00253 0.05089 -0.00611 0.26440 28 A11 0.00815 -0.03983 -0.01135 0.28915 29 A12 -0.00058 -0.01291 0.01029 0.32476 30 A13 0.04386 -0.09306 0.00170 0.33734 31 A14 -0.02451 0.01947 -0.00277 0.33967 32 A15 -0.01683 0.10360 -0.00207 0.34850 33 A16 -0.02860 0.03312 -0.00681 0.35899 34 A17 0.06987 -0.18118 -0.00163 0.36131 35 A18 -0.00496 0.01457 0.01003 0.36319 36 A19 0.05289 0.00914 -0.00575 0.36743 37 A20 0.08125 -0.13186 -0.00529 0.37122 38 A21 -0.04169 -0.03418 -0.00261 0.39164 39 A22 -0.06504 0.06003 0.01092 0.53020 40 A23 -0.01423 0.01681 -0.00007 0.56418 41 A24 0.01717 0.02519 0.00036 0.61567 42 A25 0.06647 -0.00354 0.00938 0.72040 43 A26 -0.00660 -0.06622 0.000001000.00000 44 A27 0.01829 -0.06248 0.000001000.00000 45 A28 -0.01998 0.06290 0.000001000.00000 46 A29 -0.00180 -0.02639 0.000001000.00000 47 A30 0.01191 -0.02069 0.000001000.00000 48 A31 -0.03724 0.12395 0.000001000.00000 49 A32 -0.09715 0.03722 0.000001000.00000 50 D1 0.06712 -0.07963 0.000001000.00000 51 D2 0.07681 -0.07322 0.000001000.00000 52 D3 0.11502 -0.26056 0.000001000.00000 53 D4 0.12472 -0.25415 0.000001000.00000 54 D5 0.04083 -0.07719 0.000001000.00000 55 D6 0.05052 -0.07079 0.000001000.00000 56 D7 0.03404 0.03524 0.000001000.00000 57 D8 0.02672 0.07750 0.000001000.00000 58 D9 0.03957 0.07381 0.000001000.00000 59 D10 0.00133 0.00522 0.000001000.00000 60 D11 -0.00599 0.04748 0.000001000.00000 61 D12 0.00686 0.04379 0.000001000.00000 62 D13 0.01209 0.05884 0.000001000.00000 63 D14 0.00478 0.10109 0.000001000.00000 64 D15 0.01762 0.09741 0.000001000.00000 65 D16 -0.04507 0.12838 0.000001000.00000 66 D17 0.03068 -0.06266 0.000001000.00000 67 D18 -0.00627 -0.02239 0.000001000.00000 68 D19 0.00839 -0.03099 0.000001000.00000 69 D20 -0.01531 -0.03084 0.000001000.00000 70 D21 -0.00065 -0.03944 0.000001000.00000 71 D22 -0.06635 0.01729 0.000001000.00000 72 D23 -0.08234 -0.00152 0.000001000.00000 73 D24 -0.16415 0.24342 0.000001000.00000 74 D25 -0.08305 0.03143 0.000001000.00000 75 D26 -0.09904 0.01262 0.000001000.00000 76 D27 -0.18085 0.25756 0.000001000.00000 77 D28 0.12846 0.01437 0.000001000.00000 78 D29 0.12505 0.01794 0.000001000.00000 79 D30 0.14607 0.00634 0.000001000.00000 80 D31 0.14770 0.02403 0.000001000.00000 81 D32 0.14428 0.02760 0.000001000.00000 82 D33 0.16530 0.01600 0.000001000.00000 83 D34 0.13485 0.06254 0.000001000.00000 84 D35 0.13144 0.06611 0.000001000.00000 85 D36 0.15246 0.05451 0.000001000.00000 86 D37 -0.04079 -0.03325 0.000001000.00000 87 D38 -0.06617 0.02334 0.000001000.00000 88 D39 0.02069 -0.11580 0.000001000.00000 89 D40 -0.14821 0.09449 0.000001000.00000 90 D41 -0.17360 0.15109 0.000001000.00000 91 D42 -0.08674 0.01195 0.000001000.00000 92 D43 -0.06605 -0.06188 0.000001000.00000 93 D44 -0.09144 -0.00529 0.000001000.00000 94 D45 -0.00457 -0.14443 0.000001000.00000 95 D46 -0.09062 0.03459 0.000001000.00000 96 D47 -0.18124 0.18340 0.000001000.00000 97 D48 -0.17079 0.06940 0.000001000.00000 RFO step: Lambda0=3.194415006D-04 Lambda=-4.72119564D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04275407 RMS(Int)= 0.00150522 Iteration 2 RMS(Cart)= 0.00131496 RMS(Int)= 0.00072010 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00072010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60790 0.00191 0.00000 -0.00194 -0.00240 2.60550 R2 4.57118 -0.00721 0.00000 -0.01866 -0.01816 4.55301 R3 2.03840 -0.00407 0.00000 -0.01565 -0.01503 2.02337 R4 2.03163 -0.00056 0.00000 0.00134 0.00134 2.03298 R5 2.59311 0.00944 0.00000 0.02652 0.02670 2.61981 R6 2.03398 0.00017 0.00000 -0.00018 -0.00018 2.03381 R7 2.64305 -0.00264 0.00000 -0.00689 -0.00616 2.63689 R8 2.02933 0.00040 0.00000 -0.00015 -0.00015 2.02919 R9 3.70645 0.00237 0.00000 0.01012 0.01072 3.71717 R10 2.03147 -0.00056 0.00000 0.00071 0.00071 2.03218 R11 2.00402 0.00824 0.00000 0.00936 0.00936 2.01338 R12 2.61773 0.01147 0.00000 0.01428 0.01400 2.63173 R13 2.03692 -0.00039 0.00000 0.00417 0.00493 2.04186 R14 2.03391 0.00204 0.00000 0.00485 0.00485 2.03876 R15 2.02762 -0.00031 0.00000 -0.00204 -0.00204 2.02559 R16 2.01917 -0.00014 0.00000 0.01115 0.01115 2.03031 R17 7.47877 -0.00433 0.00000 0.01496 0.01393 7.49270 A1 1.74216 0.00120 0.00000 -0.01205 -0.01136 1.73080 A2 2.17055 -0.00013 0.00000 0.03818 0.03681 2.20737 A3 2.04356 0.00062 0.00000 0.00505 0.00528 2.04884 A4 1.42749 0.00173 0.00000 -0.05490 -0.05325 1.37425 A5 1.84580 -0.00101 0.00000 0.02808 0.02682 1.87262 A6 2.01841 -0.00123 0.00000 -0.02890 -0.02887 1.98954 A7 2.17172 0.00137 0.00000 0.01414 0.01297 2.18469 A8 2.03193 -0.00018 0.00000 -0.00263 -0.00212 2.02981 A9 2.04636 -0.00095 0.00000 -0.00683 -0.00647 2.03989 A10 2.09039 -0.00085 0.00000 0.00336 0.00331 2.09371 A11 2.05343 0.00098 0.00000 0.00068 0.00050 2.05393 A12 2.07852 0.00034 0.00000 0.00400 0.00387 2.08239 A13 1.78138 -0.00259 0.00000 -0.00055 -0.00037 1.78102 A14 2.10532 -0.00092 0.00000 -0.01219 -0.01245 2.09287 A15 2.01897 0.00240 0.00000 0.01573 0.01580 2.03477 A16 1.84572 0.00178 0.00000 -0.01244 -0.01248 1.83323 A17 1.59836 0.00297 0.00000 0.01059 0.01027 1.60863 A18 2.00338 -0.00249 0.00000 0.00002 0.00012 2.00349 A19 1.83733 0.00453 0.00000 0.02168 0.02039 1.85771 A20 1.83173 -0.00079 0.00000 0.00840 0.00829 1.84002 A21 1.64262 -0.00391 0.00000 -0.00417 -0.00372 1.63890 A22 2.08521 -0.00327 0.00000 -0.00056 0.00027 2.08548 A23 2.01851 0.00337 0.00000 0.00691 0.00672 2.02523 A24 1.97118 0.00000 0.00000 -0.02533 -0.02595 1.94523 A25 1.83716 -0.00252 0.00000 0.01970 0.01876 1.85591 A26 1.64037 0.00258 0.00000 0.02181 0.02079 1.66116 A27 1.34659 0.00527 0.00000 0.00746 0.00860 1.35519 A28 2.06999 -0.00068 0.00000 0.02263 0.02216 2.09215 A29 2.12969 0.00218 0.00000 -0.00817 -0.00888 2.12082 A30 2.07613 -0.00221 0.00000 -0.02183 -0.02238 2.05374 A31 1.02062 -0.00094 0.00000 0.06212 0.06169 1.08231 A32 0.75613 0.00075 0.00000 -0.05728 -0.05637 0.69976 D1 -0.84157 -0.00165 0.00000 -0.00275 -0.00256 -0.84413 D2 2.01776 -0.00080 0.00000 0.01538 0.01517 2.03293 D3 0.67195 0.00125 0.00000 -0.07268 -0.07232 0.59963 D4 -2.75191 0.00210 0.00000 -0.05455 -0.05459 -2.80650 D5 -2.82176 -0.00146 0.00000 -0.03077 -0.02963 -2.85139 D6 0.03757 -0.00060 0.00000 -0.01265 -0.01190 0.02567 D7 0.31101 0.00293 0.00000 0.04815 0.04808 0.35910 D8 2.42449 0.00251 0.00000 0.08496 0.08501 2.50950 D9 -1.78515 -0.00057 0.00000 0.05737 0.05744 -1.72771 D10 -1.84670 0.00294 0.00000 0.01478 0.01403 -1.83266 D11 0.26678 0.00252 0.00000 0.05160 0.05096 0.31774 D12 2.34033 -0.00057 0.00000 0.02400 0.02339 2.36372 D13 2.43922 0.00376 0.00000 0.05909 0.05910 2.49831 D14 -1.73049 0.00335 0.00000 0.09591 0.09602 -1.63447 D15 0.34306 0.00026 0.00000 0.06831 0.06845 0.41151 D16 -1.20368 0.00026 0.00000 0.03295 0.03585 -1.16784 D17 2.28547 0.00260 0.00000 -0.01433 -0.01128 2.27420 D18 0.11222 -0.00187 0.00000 -0.02033 -0.02035 0.09186 D19 2.88307 -0.00042 0.00000 0.00401 0.00374 2.88681 D20 -2.74498 -0.00285 0.00000 -0.03925 -0.03883 -2.78382 D21 0.02586 -0.00139 0.00000 -0.01491 -0.01474 0.01112 D22 1.11559 -0.00138 0.00000 0.00154 0.00115 1.11674 D23 -3.13099 -0.00158 0.00000 -0.02136 -0.02150 3.13070 D24 -0.58965 -0.00412 0.00000 -0.01471 -0.01499 -0.60465 D25 -1.64995 -0.00298 0.00000 -0.02245 -0.02262 -1.67257 D26 0.38666 -0.00319 0.00000 -0.04535 -0.04527 0.34139 D27 2.92799 -0.00573 0.00000 -0.03870 -0.03876 2.88923 D28 -1.41987 0.00157 0.00000 0.05988 0.05944 -1.36043 D29 0.79543 -0.00023 0.00000 0.07547 0.07583 0.87127 D30 2.80373 -0.00168 0.00000 0.04909 0.04888 2.85261 D31 2.64707 0.00310 0.00000 0.08010 0.07964 2.72670 D32 -1.42081 0.00130 0.00000 0.09568 0.09603 -1.32478 D33 0.58749 -0.00015 0.00000 0.06930 0.06907 0.65656 D34 0.61676 0.00444 0.00000 0.07872 0.07835 0.69511 D35 2.83207 0.00264 0.00000 0.09430 0.09474 2.92681 D36 -1.44282 0.00120 0.00000 0.06792 0.06779 -1.37504 D37 0.58919 -0.00160 0.00000 -0.05408 -0.05493 0.53426 D38 -1.21454 -0.00287 0.00000 -0.10207 -0.10244 -1.31699 D39 2.05864 0.00365 0.00000 -0.03503 -0.03547 2.02317 D40 -1.46127 -0.00215 0.00000 -0.08152 -0.08214 -1.54342 D41 3.01817 -0.00342 0.00000 -0.12951 -0.12965 2.88852 D42 0.00817 0.00311 0.00000 -0.06246 -0.06268 -0.05451 D43 2.37529 -0.00240 0.00000 -0.04437 -0.04522 2.33006 D44 0.57155 -0.00366 0.00000 -0.09236 -0.09273 0.47881 D45 -2.43845 0.00286 0.00000 -0.02531 -0.02576 -2.46421 D46 0.94964 -0.00048 0.00000 -0.00797 -0.00977 0.93988 D47 -2.86941 0.00106 0.00000 -0.03252 -0.03353 -2.90294 D48 -2.94062 -0.00076 0.00000 -0.07649 -0.07693 -3.01755 Item Value Threshold Converged? Maximum Force 0.011466 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.148782 0.001800 NO RMS Displacement 0.042679 0.001200 NO Predicted change in Energy=-2.621752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638566 -0.296984 -0.407547 2 6 0 0.719281 0.721478 -0.270943 3 6 0 -0.656264 0.554908 -0.225421 4 6 0 -1.202623 -0.728973 -0.210288 5 6 0 -0.529758 -1.441328 1.495305 6 6 0 0.797446 -1.801629 1.275764 7 1 0 1.512623 -1.196209 -0.974975 8 1 0 2.661572 -0.077135 -0.157578 9 1 0 1.105354 1.671804 0.054832 10 1 0 -1.247762 1.382042 0.119577 11 1 0 -2.269351 -0.857332 -0.164828 12 1 0 -0.686573 -1.473385 -0.771260 13 1 0 -0.760931 -0.686608 2.233170 14 1 0 -1.242011 -2.251201 1.522711 15 1 0 1.024624 -2.695174 0.729025 16 1 0 1.604569 -1.311457 1.788218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378771 0.000000 3 C 2.454615 1.386342 0.000000 4 C 2.880605 2.408569 1.395381 0.000000 5 C 3.103546 3.058996 2.638533 1.967039 0.000000 6 C 2.409351 2.960486 3.149618 2.712788 1.392654 7 H 1.070721 2.191477 2.886574 2.859303 3.214604 8 H 1.075806 2.103123 3.378182 3.919142 3.844168 9 H 2.091467 1.076244 2.104589 3.340775 3.800018 10 H 3.380515 2.111424 1.073799 2.137109 3.221735 11 H 3.955341 3.381689 2.144794 1.075384 2.474526 12 H 2.631061 2.654085 2.100674 1.065432 2.272209 13 H 3.589259 3.231767 2.756263 2.483420 1.080505 14 H 3.980275 3.987566 3.357575 2.306949 1.078865 15 H 2.723974 3.573049 3.781453 3.115908 2.139023 16 H 2.419027 3.026004 3.556603 3.494802 2.158243 6 7 8 9 10 6 C 0.000000 7 H 2.437998 0.000000 8 H 2.916044 1.800152 0.000000 9 H 3.694620 3.074389 2.350685 0.000000 10 H 3.956691 3.932575 4.181974 2.371773 0.000000 11 H 3.517421 3.882589 4.992270 4.222962 2.477766 12 H 2.549582 2.225935 3.679157 3.712902 3.043351 13 H 2.142064 3.964964 4.219083 3.713527 2.997264 14 H 2.102971 3.865158 4.773667 4.801537 3.894775 15 H 1.071894 2.321348 3.212443 4.419451 4.707319 16 H 1.074395 2.767123 2.535139 3.486213 4.263225 11 12 13 14 15 11 H 0.000000 12 H 1.803460 0.000000 13 H 2.838111 3.106630 0.000000 14 H 2.417868 2.485118 1.784417 0.000000 15 H 3.876456 2.582987 3.079773 2.442271 0.000000 16 H 4.362095 3.438965 2.486767 3.009424 1.836546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126389 1.200934 0.355153 2 6 0 1.486710 0.043293 -0.301388 3 6 0 0.849715 -1.180951 -0.169455 4 6 0 -0.313044 -1.282669 0.595224 5 6 0 -1.564715 -0.143787 -0.407528 6 6 0 -1.241560 1.172801 -0.088696 7 1 0 0.727053 1.272741 1.346020 8 1 0 1.512765 2.128545 -0.029045 9 1 0 2.151887 0.157824 -1.139674 10 1 0 1.065954 -1.937138 -0.900526 11 1 0 -0.812117 -2.230622 0.688826 12 1 0 -0.372935 -0.659220 1.457123 13 1 0 -1.495510 -0.474880 -1.433724 14 1 0 -2.438296 -0.548249 0.079523 15 1 0 -1.523282 1.576028 0.863668 16 1 0 -0.876482 1.857245 -0.832053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5271473 3.6145622 2.3747992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.0138612807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.000423 -0.000571 0.014793 Ang= -1.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724264. 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) = -231.589557118 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005859143 -0.007693004 0.012580092 2 6 -0.000590289 -0.000529430 0.002382086 3 6 0.004735191 -0.001935950 0.003268895 4 6 0.002663214 0.007484437 0.001981693 5 6 -0.001097096 -0.011677900 0.004133177 6 6 0.011626201 0.024227181 -0.003151317 7 1 -0.006180993 0.004250120 -0.004134420 8 1 0.000244406 -0.001456452 -0.002196643 9 1 -0.000268128 0.000883116 -0.002194264 10 1 -0.002109978 0.000403987 -0.004242399 11 1 0.000631495 0.000764827 0.001604879 12 1 -0.004298428 -0.005019480 -0.006522442 13 1 0.003698939 0.000141380 -0.006695461 14 1 -0.001151397 0.000524742 -0.004252231 15 1 0.001136925 -0.002531106 0.003998785 16 1 -0.003180920 -0.007836469 0.003439570 ------------------------------------------------------------------- Cartesian Forces: Max 0.024227181 RMS 0.005831604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005663603 RMS 0.002146062 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05004 0.00167 0.00954 0.01341 0.01469 Eigenvalues --- 0.02080 0.02289 0.02471 0.03144 0.03473 Eigenvalues --- 0.03631 0.04449 0.05112 0.06081 0.06464 Eigenvalues --- 0.07091 0.07602 0.08245 0.10964 0.12922 Eigenvalues --- 0.13852 0.14514 0.16462 0.17886 0.19831 Eigenvalues --- 0.23544 0.26229 0.29200 0.32350 0.33742 Eigenvalues --- 0.33958 0.34960 0.35927 0.36131 0.36298 Eigenvalues --- 0.36749 0.37062 0.38518 0.53122 0.56317 Eigenvalues --- 0.61645 0.720481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D27 D24 D3 1 0.53025 0.25965 0.24708 0.23619 -0.22953 D47 D4 D41 R17 A17 1 0.22682 -0.21821 0.19161 -0.18365 -0.18190 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02515 -0.08024 -0.00316 -0.05004 2 R2 -0.48339 0.25965 -0.00313 0.00167 3 R3 -0.00932 -0.05152 -0.00194 0.00954 4 R4 0.00248 0.00651 0.00069 0.01341 5 R5 -0.03451 0.06599 0.00121 0.01469 6 R6 0.00076 -0.00106 -0.00274 0.02080 7 R7 -0.00209 -0.10466 -0.00029 0.02289 8 R8 0.00090 0.00197 -0.00168 0.02471 9 R9 -0.48094 0.53025 -0.00113 0.03144 10 R10 0.00294 -0.00062 -0.00248 0.03473 11 R11 0.00294 -0.05049 0.00059 0.03631 12 R12 0.03152 -0.11198 0.00091 0.04449 13 R13 -0.01787 0.00113 -0.00069 0.05112 14 R14 0.00120 -0.00147 -0.00050 0.06081 15 R15 0.00129 0.00042 0.00097 0.06464 16 R16 0.00145 0.06261 0.00140 0.07091 17 R17 -0.05178 -0.18365 0.00145 0.07602 18 A1 -0.00241 -0.02511 -0.00102 0.08245 19 A2 0.02625 0.01977 0.00062 0.10964 20 A3 -0.02902 0.03474 0.00243 0.12922 21 A4 0.04149 -0.10495 -0.00256 0.13852 22 A5 0.03182 -0.00571 0.00218 0.14514 23 A6 -0.01525 -0.01521 0.00378 0.16462 24 A7 0.02348 0.00496 -0.00431 0.17886 25 A8 -0.01335 0.00930 0.00388 0.19831 26 A9 -0.00757 -0.01138 -0.00050 0.23544 27 A10 -0.00124 0.04903 -0.01023 0.26229 28 A11 0.00724 -0.03685 -0.00362 0.29200 29 A12 -0.00113 -0.01325 0.00495 0.32350 30 A13 0.04241 -0.09086 0.00094 0.33742 31 A14 -0.02365 0.02530 -0.00153 0.33958 32 A15 -0.01748 0.10038 -0.00197 0.34960 33 A16 -0.02679 0.06286 -0.00149 0.35927 34 A17 0.06829 -0.18190 -0.00041 0.36131 35 A18 -0.00472 -0.00814 0.00353 0.36298 36 A19 0.05234 0.00937 -0.00208 0.36749 37 A20 0.07500 -0.14035 -0.00328 0.37062 38 A21 -0.03956 -0.05055 -0.00677 0.38518 39 A22 -0.06099 0.05358 0.00198 0.53122 40 A23 -0.01575 0.03223 0.00374 0.56317 41 A24 0.01509 0.03735 -0.00507 0.61645 42 A25 0.06452 -0.01095 0.00781 0.72048 43 A26 -0.00942 -0.07654 0.000001000.00000 44 A27 0.02273 -0.05758 0.000001000.00000 45 A28 -0.02275 0.04506 0.000001000.00000 46 A29 -0.00306 -0.00423 0.000001000.00000 47 A30 0.01114 -0.01406 0.000001000.00000 48 A31 -0.03750 0.10192 0.000001000.00000 49 A32 -0.09426 0.05038 0.000001000.00000 50 D1 0.06643 -0.08198 0.000001000.00000 51 D2 0.07630 -0.07067 0.000001000.00000 52 D3 0.11815 -0.22953 0.000001000.00000 53 D4 0.12802 -0.21821 0.000001000.00000 54 D5 0.04193 -0.07346 0.000001000.00000 55 D6 0.05181 -0.06214 0.000001000.00000 56 D7 0.03393 0.03070 0.000001000.00000 57 D8 0.02478 0.04493 0.000001000.00000 58 D9 0.03781 0.04644 0.000001000.00000 59 D10 0.00450 0.01313 0.000001000.00000 60 D11 -0.00466 0.02736 0.000001000.00000 61 D12 0.00837 0.02887 0.000001000.00000 62 D13 0.01277 0.05544 0.000001000.00000 63 D14 0.00362 0.06966 0.000001000.00000 64 D15 0.01665 0.07117 0.000001000.00000 65 D16 -0.04592 0.11299 0.000001000.00000 66 D17 0.03049 -0.04594 0.000001000.00000 67 D18 -0.00669 -0.02348 0.000001000.00000 68 D19 0.00845 -0.02989 0.000001000.00000 69 D20 -0.01586 -0.03768 0.000001000.00000 70 D21 -0.00072 -0.04409 0.000001000.00000 71 D22 -0.06910 0.00633 0.000001000.00000 72 D23 -0.08363 0.03141 0.000001000.00000 73 D24 -0.16576 0.23619 0.000001000.00000 74 D25 -0.08613 0.01722 0.000001000.00000 75 D26 -0.10066 0.04231 0.000001000.00000 76 D27 -0.18279 0.24708 0.000001000.00000 77 D28 0.12789 0.01633 0.000001000.00000 78 D29 0.12957 0.00308 0.000001000.00000 79 D30 0.14701 -0.00151 0.000001000.00000 80 D31 0.14631 0.00306 0.000001000.00000 81 D32 0.14800 -0.01019 0.000001000.00000 82 D33 0.16544 -0.01477 0.000001000.00000 83 D34 0.13422 0.05855 0.000001000.00000 84 D35 0.13590 0.04530 0.000001000.00000 85 D36 0.15334 0.04072 0.000001000.00000 86 D37 -0.04796 -0.03285 0.000001000.00000 87 D38 -0.06954 0.04875 0.000001000.00000 88 D39 0.01666 -0.10933 0.000001000.00000 89 D40 -0.14971 0.11001 0.000001000.00000 90 D41 -0.17129 0.19161 0.000001000.00000 91 D42 -0.08509 0.03353 0.000001000.00000 92 D43 -0.07171 -0.07420 0.000001000.00000 93 D44 -0.09329 0.00740 0.000001000.00000 94 D45 -0.00709 -0.15068 0.000001000.00000 95 D46 -0.10397 0.05277 0.000001000.00000 96 D47 -0.18879 0.22682 0.000001000.00000 97 D48 -0.17679 0.10954 0.000001000.00000 RFO step: Lambda0=1.989362315D-04 Lambda=-4.07332219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05900574 RMS(Int)= 0.00253286 Iteration 2 RMS(Cart)= 0.00222231 RMS(Int)= 0.00141078 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00141078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60550 -0.00117 0.00000 -0.02392 -0.02337 2.58213 R2 4.55301 -0.00476 0.00000 -0.00907 -0.00553 4.54748 R3 2.02337 0.00170 0.00000 0.02169 0.02319 2.04656 R4 2.03298 -0.00058 0.00000 -0.00261 -0.00261 2.03037 R5 2.61981 -0.00362 0.00000 -0.00823 -0.00811 2.61170 R6 2.03381 0.00002 0.00000 -0.00011 -0.00011 2.03370 R7 2.63689 -0.00243 0.00000 -0.02202 -0.02244 2.61445 R8 2.02919 0.00011 0.00000 0.00049 0.00049 2.02967 R9 3.71717 0.00225 0.00000 0.04688 0.04713 3.76430 R10 2.03218 -0.00065 0.00000 -0.00216 -0.00216 2.03002 R11 2.01338 0.00486 0.00000 0.01027 0.01027 2.02365 R12 2.63173 0.00129 0.00000 -0.02355 -0.02300 2.60873 R13 2.04186 -0.00107 0.00000 -0.02044 -0.01740 2.02446 R14 2.03876 0.00026 0.00000 -0.00486 -0.00486 2.03390 R15 2.02559 0.00031 0.00000 0.00263 0.00263 2.02822 R16 2.03031 -0.00432 0.00000 -0.02589 -0.02589 2.00442 R17 7.49270 -0.00566 0.00000 -0.05881 -0.06263 7.43006 A1 1.73080 0.00158 0.00000 0.00510 0.00347 1.73426 A2 2.20737 -0.00149 0.00000 -0.02434 -0.02469 2.18268 A3 2.04884 0.00026 0.00000 0.00196 0.00193 2.05077 A4 1.37425 0.00286 0.00000 -0.05731 -0.05522 1.31903 A5 1.87262 -0.00152 0.00000 0.00090 0.00095 1.87357 A6 1.98954 0.00025 0.00000 0.03663 0.03557 2.02511 A7 2.18469 -0.00018 0.00000 0.00658 0.00670 2.19139 A8 2.02981 0.00056 0.00000 -0.00099 -0.00093 2.02888 A9 2.03989 -0.00018 0.00000 -0.00999 -0.01037 2.02953 A10 2.09371 0.00026 0.00000 0.01303 0.01204 2.10575 A11 2.05393 0.00052 0.00000 0.00095 0.00151 2.05544 A12 2.08239 -0.00044 0.00000 -0.01055 -0.01036 2.07204 A13 1.78102 -0.00070 0.00000 0.03164 0.03003 1.81104 A14 2.09287 -0.00041 0.00000 -0.00584 -0.00503 2.08784 A15 2.03477 0.00150 0.00000 0.00553 0.00496 2.03973 A16 1.83323 0.00043 0.00000 -0.03286 -0.03231 1.80093 A17 1.60863 0.00197 0.00000 0.01286 0.01318 1.62181 A18 2.00349 -0.00196 0.00000 -0.00575 -0.00582 1.99767 A19 1.85771 0.00208 0.00000 0.02492 0.02172 1.87944 A20 1.84002 0.00003 0.00000 0.03570 0.03603 1.87605 A21 1.63890 -0.00210 0.00000 -0.02154 -0.02112 1.61777 A22 2.08548 -0.00326 0.00000 -0.04764 -0.04460 2.04088 A23 2.02523 0.00197 0.00000 -0.00091 -0.00049 2.02474 A24 1.94523 0.00146 0.00000 0.02334 0.02129 1.96652 A25 1.85591 -0.00216 0.00000 0.02522 0.02271 1.87862 A26 1.66116 0.00136 0.00000 -0.02513 -0.02452 1.63664 A27 1.35519 0.00537 0.00000 0.02267 0.02460 1.37979 A28 2.09215 -0.00177 0.00000 -0.00701 -0.00672 2.08544 A29 2.12082 0.00188 0.00000 -0.01411 -0.01470 2.10612 A30 2.05374 -0.00093 0.00000 0.01723 0.01739 2.07113 A31 1.08231 -0.00191 0.00000 0.09861 0.09830 1.18061 A32 0.69976 0.00033 0.00000 -0.06957 -0.06967 0.63009 D1 -0.84413 -0.00202 0.00000 -0.00234 -0.00276 -0.84689 D2 2.03293 -0.00114 0.00000 -0.02378 -0.02444 2.00848 D3 0.59963 0.00258 0.00000 -0.07169 -0.06964 0.52999 D4 -2.80650 0.00347 0.00000 -0.09313 -0.09132 -2.89782 D5 -2.85139 -0.00132 0.00000 -0.00755 -0.00698 -2.85837 D6 0.02567 -0.00044 0.00000 -0.02899 -0.02866 -0.00299 D7 0.35910 0.00263 0.00000 0.07189 0.07290 0.43200 D8 2.50950 0.00062 0.00000 0.06157 0.06205 2.57155 D9 -1.72771 -0.00067 0.00000 0.08397 0.08401 -1.64370 D10 -1.83266 0.00420 0.00000 0.10061 0.10105 -1.73161 D11 0.31774 0.00219 0.00000 0.09029 0.09020 0.40794 D12 2.36372 0.00090 0.00000 0.11270 0.11216 2.47588 D13 2.49831 0.00307 0.00000 0.07684 0.07708 2.57539 D14 -1.63447 0.00106 0.00000 0.06652 0.06623 -1.56824 D15 0.41151 -0.00023 0.00000 0.08892 0.08819 0.49970 D16 -1.16784 -0.00230 0.00000 0.01867 0.01909 -1.14875 D17 2.27420 0.00148 0.00000 -0.03876 -0.03782 2.23637 D18 0.09186 -0.00069 0.00000 -0.01732 -0.01645 0.07541 D19 2.88681 0.00030 0.00000 -0.00870 -0.00830 2.87851 D20 -2.78382 -0.00168 0.00000 0.00300 0.00395 -2.77987 D21 0.01112 -0.00069 0.00000 0.01161 0.01210 0.02323 D22 1.11674 -0.00082 0.00000 -0.02217 -0.02228 1.09446 D23 3.13070 -0.00100 0.00000 -0.04322 -0.04358 3.08713 D24 -0.60465 -0.00316 0.00000 -0.05568 -0.05569 -0.66034 D25 -1.67257 -0.00201 0.00000 -0.03330 -0.03292 -1.70549 D26 0.34139 -0.00220 0.00000 -0.05435 -0.05421 0.28718 D27 2.88923 -0.00436 0.00000 -0.06681 -0.06632 2.82291 D28 -1.36043 0.00176 0.00000 0.11244 0.11151 -1.24893 D29 0.87127 -0.00091 0.00000 0.09106 0.09277 0.96404 D30 2.85261 -0.00006 0.00000 0.11552 0.11503 2.96764 D31 2.72670 0.00237 0.00000 0.11871 0.11791 2.84461 D32 -1.32478 -0.00030 0.00000 0.09733 0.09917 -1.22561 D33 0.65656 0.00055 0.00000 0.12178 0.12143 0.77799 D34 0.69511 0.00372 0.00000 0.12643 0.12561 0.82071 D35 2.92681 0.00105 0.00000 0.10504 0.10687 3.03368 D36 -1.37504 0.00190 0.00000 0.12950 0.12913 -1.24591 D37 0.53426 -0.00251 0.00000 -0.10316 -0.10398 0.43029 D38 -1.31699 -0.00190 0.00000 -0.08576 -0.08561 -1.40259 D39 2.02317 0.00310 0.00000 -0.06453 -0.06515 1.95802 D40 -1.54342 -0.00212 0.00000 -0.13947 -0.13904 -1.68246 D41 2.88852 -0.00150 0.00000 -0.12208 -0.12067 2.76785 D42 -0.05451 0.00350 0.00000 -0.10084 -0.10021 -0.15472 D43 2.33006 -0.00301 0.00000 -0.11494 -0.11699 2.21308 D44 0.47881 -0.00239 0.00000 -0.09755 -0.09862 0.38020 D45 -2.46421 0.00261 0.00000 -0.07631 -0.07816 -2.54237 D46 0.93988 0.00138 0.00000 -0.00282 -0.00952 0.93035 D47 -2.90294 0.00255 0.00000 -0.03400 -0.03810 -2.94104 D48 -3.01755 0.00173 0.00000 -0.07262 -0.07070 -3.08825 Item Value Threshold Converged? Maximum Force 0.005664 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.238510 0.001800 NO RMS Displacement 0.058590 0.001200 NO Predicted change in Energy=-2.658455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637575 -0.304547 -0.418414 2 6 0 0.733797 0.713333 -0.299390 3 6 0 -0.639069 0.566171 -0.239012 4 6 0 -1.212869 -0.692376 -0.208889 5 6 0 -0.528324 -1.484953 1.485576 6 6 0 0.811384 -1.765491 1.306094 7 1 0 1.453678 -1.243609 -0.925580 8 1 0 2.664099 -0.085975 -0.188491 9 1 0 1.125867 1.662814 0.021461 10 1 0 -1.217933 1.405512 0.098655 11 1 0 -2.278380 -0.787980 -0.111218 12 1 0 -0.753350 -1.448336 -0.812317 13 1 0 -0.781092 -0.812822 2.280575 14 1 0 -1.198834 -2.324552 1.423153 15 1 0 1.098922 -2.658937 0.785498 16 1 0 1.553289 -1.225434 1.838060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366404 0.000000 3 C 2.444062 1.382050 0.000000 4 C 2.884327 2.402856 1.383508 0.000000 5 C 3.116031 3.100244 2.682085 1.991982 0.000000 6 C 2.406425 2.954348 3.150844 2.746698 1.380482 7 H 1.082992 2.177145 2.850661 2.815667 3.130535 8 H 1.074426 2.092189 3.367308 3.924158 3.866678 9 H 2.079866 1.076187 2.094152 3.327111 3.845571 10 H 3.368321 2.108744 1.074056 2.120317 3.279314 11 H 3.957623 3.370839 2.130117 1.074241 2.469457 12 H 2.679540 2.673483 2.097613 1.070869 2.309175 13 H 3.659621 3.358609 2.875779 2.529499 1.071296 14 H 3.939163 3.991361 3.381185 2.308193 1.076294 15 H 2.698648 3.561250 3.804149 3.193829 2.125153 16 H 2.438608 2.999846 3.511482 3.482209 2.127136 6 7 8 9 10 6 C 0.000000 7 H 2.380184 0.000000 8 H 2.913265 1.829900 0.000000 9 H 3.674569 3.074352 2.338482 0.000000 10 H 3.953644 3.899283 4.168592 2.359145 0.000000 11 H 3.537081 3.846952 4.992683 4.196772 2.445404 12 H 2.652668 2.219396 3.731507 3.729061 3.031527 13 H 2.095989 3.931819 4.300457 3.856016 3.142071 14 H 2.089792 3.704161 4.746670 4.823698 3.958287 15 H 1.073287 2.248731 3.165212 4.388850 4.728564 16 H 1.060694 2.765494 2.576659 3.438705 4.198462 11 12 13 14 15 11 H 0.000000 12 H 1.803698 0.000000 13 H 2.821907 3.157630 0.000000 14 H 2.425029 2.442035 1.787459 0.000000 15 H 3.963678 2.729373 3.029496 2.407925 0.000000 16 H 4.321196 3.520620 2.411514 2.992389 1.835556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089429 1.226448 0.370335 2 6 0 1.491444 0.099263 -0.289133 3 6 0 0.898681 -1.145166 -0.188684 4 6 0 -0.251417 -1.320207 0.560135 5 6 0 -1.595807 -0.174948 -0.361273 6 6 0 -1.266941 1.142147 -0.110594 7 1 0 0.614710 1.241815 1.343617 8 1 0 1.456434 2.169691 0.009796 9 1 0 2.148726 0.247695 -1.128256 10 1 0 1.147034 -1.879229 -0.932370 11 1 0 -0.726633 -2.283266 0.586224 12 1 0 -0.323577 -0.765309 1.473174 13 1 0 -1.629128 -0.479874 -1.387716 14 1 0 -2.409519 -0.576607 0.217477 15 1 0 -1.545994 1.587426 0.825247 16 1 0 -0.924382 1.772439 -0.891912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453577 3.5897211 2.3505353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.0534113185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.005905 -0.003277 -0.015293 Ang= -1.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724207. 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) = -231.591154449 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006502141 -0.017310820 0.005445820 2 6 0.004605064 0.006124338 0.005314034 3 6 -0.004711152 0.000768507 0.005399220 4 6 -0.000777303 0.003429473 -0.005576492 5 6 0.003578610 -0.016564736 0.006483109 6 6 0.004895723 0.010141157 -0.008391960 7 1 0.000005091 0.012866040 -0.001311789 8 1 0.001161171 -0.003791597 -0.003243660 9 1 0.000310674 0.001639052 -0.003642572 10 1 -0.000966026 0.000832478 -0.003032997 11 1 -0.000307796 0.000362572 0.000804334 12 1 -0.003473950 -0.004170843 -0.000370437 13 1 -0.004429760 0.008390401 -0.005555521 14 1 -0.002794108 0.000675816 -0.003179673 15 1 0.003133359 0.000021235 0.003540101 16 1 0.006272544 -0.003413071 0.007318484 ------------------------------------------------------------------- Cartesian Forces: Max 0.017310820 RMS 0.005768870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009836373 RMS 0.002556487 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05180 0.00300 0.01113 0.01379 0.01493 Eigenvalues --- 0.02030 0.02365 0.02473 0.03190 0.03662 Eigenvalues --- 0.03704 0.04434 0.05109 0.06116 0.06512 Eigenvalues --- 0.07099 0.07624 0.08255 0.10946 0.12940 Eigenvalues --- 0.13882 0.14482 0.16520 0.17968 0.20098 Eigenvalues --- 0.23536 0.26270 0.29986 0.32371 0.33742 Eigenvalues --- 0.33958 0.35076 0.35971 0.36134 0.36337 Eigenvalues --- 0.36757 0.37084 0.38607 0.53200 0.56290 Eigenvalues --- 0.61714 0.723281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D27 D3 D47 1 0.53037 0.24749 0.23588 -0.23560 0.23274 D24 D4 R17 A17 D41 1 0.22799 -0.22398 -0.18098 -0.18087 0.16825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02611 -0.07879 0.00278 -0.05180 2 R2 -0.47188 0.24749 0.00250 0.00300 3 R3 -0.00466 -0.05847 -0.00081 0.01113 4 R4 0.00267 0.00632 0.00031 0.01379 5 R5 -0.03184 0.07102 0.00109 0.01493 6 R6 0.00085 -0.00107 -0.00239 0.02030 7 R7 0.00130 -0.10453 -0.00204 0.02365 8 R8 0.00098 0.00192 -0.00053 0.02473 9 R9 -0.47350 0.53037 -0.00262 0.03190 10 R10 0.00313 -0.00028 0.00187 0.03662 11 R11 0.00278 -0.04968 -0.00272 0.03704 12 R12 0.03252 -0.10538 0.00054 0.04434 13 R13 -0.01427 0.00515 0.00254 0.05109 14 R14 0.00148 -0.00106 0.00161 0.06116 15 R15 0.00136 -0.00015 -0.00017 0.06512 16 R16 0.00246 0.06462 0.00117 0.07099 17 R17 -0.05398 -0.18098 0.00186 0.07624 18 A1 -0.00475 -0.02154 0.00015 0.08255 19 A2 0.02448 0.02019 0.00149 0.10946 20 A3 -0.02587 0.03300 0.00132 0.12940 21 A4 0.05025 -0.11734 0.00032 0.13882 22 A5 0.02917 -0.00272 0.00112 0.14482 23 A6 -0.01431 -0.02005 -0.00108 0.16520 24 A7 0.02169 0.00641 -0.00177 0.17968 25 A8 -0.01234 0.00947 0.00528 0.20098 26 A9 -0.00624 -0.01264 0.00125 0.23536 27 A10 -0.00038 0.05069 -0.00050 0.26270 28 A11 0.00660 -0.03753 -0.01430 0.29986 29 A12 -0.00130 -0.01326 0.00437 0.32371 30 A13 0.03926 -0.08931 -0.00114 0.33742 31 A14 -0.02235 0.02325 0.00026 0.33958 32 A15 -0.02000 0.10845 -0.00060 0.35076 33 A16 -0.02350 0.05801 -0.00344 0.35971 34 A17 0.06704 -0.18087 -0.00038 0.36134 35 A18 -0.00404 -0.01090 0.00645 0.36337 36 A19 0.04977 0.00870 -0.00299 0.36757 37 A20 0.06653 -0.13313 -0.00306 0.37084 38 A21 -0.03581 -0.05038 0.00389 0.38607 39 A22 -0.05136 0.05039 0.00715 0.53200 40 A23 -0.01604 0.03294 0.00353 0.56290 41 A24 0.00867 0.04145 0.00230 0.61714 42 A25 0.05876 -0.00610 0.01246 0.72328 43 A26 -0.00883 -0.07569 0.000001000.00000 44 A27 0.02935 -0.05592 0.000001000.00000 45 A28 -0.02150 0.04744 0.000001000.00000 46 A29 -0.00535 -0.00433 0.000001000.00000 47 A30 0.01033 -0.01480 0.000001000.00000 48 A31 -0.04243 0.11583 0.000001000.00000 49 A32 -0.09060 0.04004 0.000001000.00000 50 D1 0.06469 -0.07812 0.000001000.00000 51 D2 0.07618 -0.06650 0.000001000.00000 52 D3 0.12359 -0.23560 0.000001000.00000 53 D4 0.13508 -0.22398 0.000001000.00000 54 D5 0.04369 -0.07489 0.000001000.00000 55 D6 0.05518 -0.06327 0.000001000.00000 56 D7 0.03304 0.03942 0.000001000.00000 57 D8 0.02252 0.05749 0.000001000.00000 58 D9 0.03379 0.05803 0.000001000.00000 59 D10 0.00553 0.01729 0.000001000.00000 60 D11 -0.00500 0.03536 0.000001000.00000 61 D12 0.00628 0.03589 0.000001000.00000 62 D13 0.01338 0.06503 0.000001000.00000 63 D14 0.00286 0.08310 0.000001000.00000 64 D15 0.01413 0.08363 0.000001000.00000 65 D16 -0.04434 0.11676 0.000001000.00000 66 D17 0.03608 -0.04846 0.000001000.00000 67 D18 -0.00658 -0.02513 0.000001000.00000 68 D19 0.00933 -0.02854 0.000001000.00000 69 D20 -0.01719 -0.03997 0.000001000.00000 70 D21 -0.00128 -0.04338 0.000001000.00000 71 D22 -0.07250 0.00308 0.000001000.00000 72 D23 -0.08512 0.02309 0.000001000.00000 73 D24 -0.16626 0.22799 0.000001000.00000 74 D25 -0.09006 0.01097 0.000001000.00000 75 D26 -0.10268 0.03099 0.000001000.00000 76 D27 -0.18382 0.23588 0.000001000.00000 77 D28 0.12578 0.03316 0.000001000.00000 78 D29 0.13647 0.01602 0.000001000.00000 79 D30 0.14565 0.01538 0.000001000.00000 80 D31 0.14385 0.02107 0.000001000.00000 81 D32 0.15454 0.00393 0.000001000.00000 82 D33 0.16372 0.00329 0.000001000.00000 83 D34 0.13293 0.07413 0.000001000.00000 84 D35 0.14362 0.05699 0.000001000.00000 85 D36 0.15280 0.05635 0.000001000.00000 86 D37 -0.05715 -0.04079 0.000001000.00000 87 D38 -0.07523 0.03475 0.000001000.00000 88 D39 0.01054 -0.11263 0.000001000.00000 89 D40 -0.14860 0.09271 0.000001000.00000 90 D41 -0.16667 0.16825 0.000001000.00000 91 D42 -0.08090 0.02086 0.000001000.00000 92 D43 -0.07854 -0.08177 0.000001000.00000 93 D44 -0.09662 -0.00623 0.000001000.00000 94 D45 -0.01085 -0.15361 0.000001000.00000 95 D46 -0.12625 0.06763 0.000001000.00000 96 D47 -0.20323 0.23274 0.000001000.00000 97 D48 -0.18168 0.10516 0.000001000.00000 RFO step: Lambda0=1.487112026D-04 Lambda=-3.66347011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03308987 RMS(Int)= 0.00109062 Iteration 2 RMS(Cart)= 0.00100095 RMS(Int)= 0.00035230 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00035229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58213 0.00576 0.00000 0.00776 0.00772 2.58985 R2 4.54748 -0.00323 0.00000 -0.08392 -0.08408 4.46340 R3 2.04656 -0.00984 0.00000 -0.04309 -0.04283 2.00373 R4 2.03037 -0.00036 0.00000 0.00183 0.00183 2.03220 R5 2.61170 0.00589 0.00000 0.02138 0.02154 2.63324 R6 2.03370 0.00047 0.00000 -0.00095 -0.00095 2.03275 R7 2.61445 0.00231 0.00000 0.00718 0.00741 2.62186 R8 2.02967 0.00022 0.00000 -0.00011 -0.00011 2.02956 R9 3.76430 0.00347 0.00000 0.00486 0.00505 3.76935 R10 2.03002 0.00035 0.00000 0.00345 0.00345 2.03347 R11 2.02365 0.00166 0.00000 -0.00559 -0.00559 2.01806 R12 2.60873 0.00860 0.00000 0.02624 0.02660 2.63533 R13 2.02446 0.00371 0.00000 0.03931 0.03974 2.06420 R14 2.03390 0.00140 0.00000 0.00535 0.00535 2.03925 R15 2.02822 -0.00090 0.00000 -0.00434 -0.00434 2.02387 R16 2.00442 0.00632 0.00000 0.00721 0.00721 2.01163 R17 7.43006 -0.00181 0.00000 0.10206 0.10162 7.53168 A1 1.73426 0.00231 0.00000 0.00236 0.00178 1.73605 A2 2.18268 0.00087 0.00000 0.03806 0.03812 2.22080 A3 2.05077 0.00050 0.00000 0.00221 0.00221 2.05298 A4 1.31903 0.00218 0.00000 0.00267 0.00308 1.32211 A5 1.87357 -0.00200 0.00000 0.00996 0.01019 1.88376 A6 2.02511 -0.00204 0.00000 -0.04314 -0.04321 1.98190 A7 2.19139 -0.00130 0.00000 -0.01320 -0.01332 2.17807 A8 2.02888 0.00089 0.00000 0.01698 0.01632 2.04520 A9 2.02953 0.00078 0.00000 0.01070 0.00996 2.03949 A10 2.10575 -0.00048 0.00000 0.00142 0.00190 2.10765 A11 2.05544 0.00001 0.00000 0.00052 0.00001 2.05545 A12 2.07204 0.00085 0.00000 0.00859 0.00807 2.08011 A13 1.81104 -0.00149 0.00000 -0.00891 -0.00910 1.80195 A14 2.08784 -0.00059 0.00000 -0.02541 -0.02634 2.06150 A15 2.03973 0.00286 0.00000 0.03365 0.03372 2.07344 A16 1.80093 0.00157 0.00000 -0.03417 -0.03505 1.76588 A17 1.62181 -0.00137 0.00000 0.01978 0.01963 1.64144 A18 1.99767 -0.00149 0.00000 0.00899 0.00927 2.00694 A19 1.87944 0.00353 0.00000 -0.00992 -0.01041 1.86903 A20 1.87605 -0.00334 0.00000 0.00745 0.00709 1.88314 A21 1.61777 -0.00235 0.00000 -0.01953 -0.01968 1.59809 A22 2.04088 -0.00065 0.00000 0.04907 0.04913 2.09000 A23 2.02474 0.00123 0.00000 -0.01770 -0.01811 2.00663 A24 1.96652 0.00094 0.00000 -0.02251 -0.02237 1.94415 A25 1.87862 -0.00304 0.00000 0.02064 0.02104 1.89966 A26 1.63664 0.00174 0.00000 0.01611 0.01537 1.65201 A27 1.37979 0.00384 0.00000 0.02353 0.02297 1.40276 A28 2.08544 -0.00068 0.00000 0.01383 0.01296 2.09839 A29 2.10612 0.00251 0.00000 0.01425 0.01348 2.11960 A30 2.07113 -0.00241 0.00000 -0.04317 -0.04400 2.02713 A31 1.18061 -0.00089 0.00000 0.01291 0.01310 1.19371 A32 0.63009 0.00185 0.00000 -0.05874 -0.05804 0.57205 D1 -0.84689 -0.00209 0.00000 -0.01674 -0.01672 -0.86361 D2 2.00848 -0.00042 0.00000 0.04617 0.04625 2.05474 D3 0.52999 0.00218 0.00000 -0.01072 -0.01057 0.51942 D4 -2.89782 0.00385 0.00000 0.05219 0.05240 -2.84542 D5 -2.85837 -0.00141 0.00000 -0.03123 -0.03117 -2.88954 D6 -0.00299 0.00027 0.00000 0.03168 0.03180 0.02881 D7 0.43200 0.00290 0.00000 0.03320 0.03335 0.46534 D8 2.57155 0.00204 0.00000 0.06079 0.06079 2.63234 D9 -1.64370 -0.00085 0.00000 0.01313 0.01328 -1.63042 D10 -1.73161 0.00241 0.00000 -0.00571 -0.00573 -1.73734 D11 0.40794 0.00155 0.00000 0.02188 0.02171 0.42965 D12 2.47588 -0.00134 0.00000 -0.02578 -0.02580 2.45008 D13 2.57539 0.00378 0.00000 0.04076 0.04082 2.61622 D14 -1.56824 0.00292 0.00000 0.06835 0.06826 -1.49997 D15 0.49970 0.00002 0.00000 0.02070 0.02075 0.52045 D16 -1.14875 -0.00106 0.00000 0.00474 0.00474 -1.14400 D17 2.23637 0.00216 0.00000 0.01945 0.01942 2.25580 D18 0.07541 -0.00072 0.00000 -0.00138 -0.00129 0.07412 D19 2.87851 0.00070 0.00000 0.03477 0.03477 2.91328 D20 -2.77987 -0.00242 0.00000 -0.06521 -0.06502 -2.84489 D21 0.02323 -0.00100 0.00000 -0.02906 -0.02896 -0.00573 D22 1.09446 -0.00144 0.00000 -0.00032 -0.00038 1.09408 D23 3.08713 -0.00086 0.00000 -0.06335 -0.06304 3.02408 D24 -0.66034 0.00002 0.00000 -0.03007 -0.03014 -0.69048 D25 -1.70549 -0.00271 0.00000 -0.03526 -0.03539 -1.74088 D26 0.28718 -0.00213 0.00000 -0.09829 -0.09805 0.18913 D27 2.82291 -0.00125 0.00000 -0.06501 -0.06515 2.75775 D28 -1.24893 0.00030 0.00000 0.02223 0.02227 -1.22665 D29 0.96404 -0.00038 0.00000 0.08079 0.08082 1.04486 D30 2.96764 -0.00090 0.00000 0.05105 0.05108 3.01872 D31 2.84461 0.00092 0.00000 0.07099 0.07070 2.91531 D32 -1.22561 0.00024 0.00000 0.12956 0.12925 -1.09636 D33 0.77799 -0.00028 0.00000 0.09981 0.09951 0.87750 D34 0.82071 0.00259 0.00000 0.06183 0.06188 0.88259 D35 3.03368 0.00191 0.00000 0.12039 0.12043 -3.12908 D36 -1.24591 0.00139 0.00000 0.09064 0.09069 -1.15522 D37 0.43029 -0.00126 0.00000 -0.02193 -0.02199 0.40830 D38 -1.40259 -0.00106 0.00000 -0.06248 -0.06257 -1.46516 D39 1.95802 0.00232 0.00000 0.02243 0.02260 1.98062 D40 -1.68246 0.00079 0.00000 -0.05717 -0.05758 -1.74004 D41 2.76785 0.00098 0.00000 -0.09772 -0.09815 2.66969 D42 -0.15472 0.00436 0.00000 -0.01281 -0.01299 -0.16771 D43 2.21308 -0.00153 0.00000 -0.05849 -0.05843 2.15465 D44 0.38020 -0.00134 0.00000 -0.09905 -0.09900 0.28120 D45 -2.54237 0.00204 0.00000 -0.01414 -0.01383 -2.55621 D46 0.93035 0.00170 0.00000 0.00272 0.00386 0.93421 D47 -2.94104 0.00410 0.00000 0.00467 0.00504 -2.93600 D48 -3.08825 0.00385 0.00000 -0.00593 -0.00652 -3.09477 Item Value Threshold Converged? Maximum Force 0.009836 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.146785 0.001800 NO RMS Displacement 0.033139 0.001200 NO Predicted change in Energy=-2.096821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635067 -0.319372 -0.411650 2 6 0 0.744952 0.714972 -0.284910 3 6 0 -0.639804 0.570003 -0.228928 4 6 0 -1.221335 -0.689573 -0.213225 5 6 0 -0.533943 -1.489179 1.479930 6 6 0 0.824985 -1.740105 1.292461 7 1 0 1.475421 -1.247232 -0.899383 8 1 0 2.670647 -0.114000 -0.207044 9 1 0 1.144196 1.676448 -0.014235 10 1 0 -1.219494 1.418344 0.083717 11 1 0 -2.284190 -0.755504 -0.058596 12 1 0 -0.807088 -1.455220 -0.831786 13 1 0 -0.858767 -0.854081 2.307167 14 1 0 -1.175668 -2.349614 1.368811 15 1 0 1.145540 -2.642497 0.812933 16 1 0 1.568241 -1.210575 1.840499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370488 0.000000 3 C 2.449371 1.393449 0.000000 4 C 2.887119 2.417472 1.387428 0.000000 5 C 3.106627 3.099760 2.677991 1.994656 0.000000 6 C 2.361929 2.919230 3.129989 2.749206 1.394559 7 H 1.060327 2.182065 2.868106 2.838008 3.123654 8 H 1.075391 2.097989 3.380448 3.934316 3.873809 9 H 2.093369 1.075684 2.110206 3.351625 3.881994 10 H 3.378398 2.118883 1.073997 2.128731 3.297436 11 H 3.959222 3.374792 2.118959 1.076066 2.443094 12 H 2.725947 2.723534 2.119658 1.067910 2.328045 13 H 3.727880 3.428222 2.916803 2.551645 1.092328 14 H 3.897712 3.976841 3.371066 2.293613 1.079124 15 H 2.671357 3.555043 3.820090 3.235584 2.143756 16 H 2.422991 2.983773 3.511189 3.502993 2.151001 6 7 8 9 10 6 C 0.000000 7 H 2.338840 0.000000 8 H 2.880833 1.786649 0.000000 9 H 3.671809 3.072638 2.360706 0.000000 10 H 3.951804 3.915910 4.191160 2.379757 0.000000 11 H 3.530123 3.883735 4.998397 4.203593 2.424757 12 H 2.693928 2.292962 3.779393 3.779318 3.043944 13 H 2.156313 3.985595 4.396105 3.975468 3.199652 14 H 2.092832 3.658992 4.719686 4.848068 3.981319 15 H 1.070987 2.233297 3.124036 4.397442 4.755584 16 H 1.064507 2.741699 2.571033 3.457565 4.215325 11 12 13 14 15 11 H 0.000000 12 H 1.808109 0.000000 13 H 2.763762 3.196414 0.000000 14 H 2.409875 2.403834 1.793755 0.000000 15 H 4.010406 2.815579 3.073827 2.404743 0.000000 16 H 4.319129 3.583733 2.497045 3.008145 1.812448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103784 1.200914 0.375970 2 6 0 1.490424 0.070770 -0.295984 3 6 0 0.864329 -1.169720 -0.191633 4 6 0 -0.287738 -1.321555 0.566421 5 6 0 -1.601652 -0.138611 -0.357118 6 6 0 -1.205250 1.177325 -0.120531 7 1 0 0.632377 1.253975 1.324260 8 1 0 1.504643 2.141291 0.042099 9 1 0 2.194009 0.193823 -1.100299 10 1 0 1.116008 -1.919908 -0.917819 11 1 0 -0.797755 -2.268370 0.529777 12 1 0 -0.362558 -0.804579 1.497855 13 1 0 -1.710970 -0.495505 -1.383693 14 1 0 -2.405471 -0.492041 0.270156 15 1 0 -1.493679 1.673004 0.783971 16 1 0 -0.859984 1.803577 -0.909058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4998830 3.6226692 2.3530682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.6740490622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000833 0.000889 0.013130 Ang= 1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724178. 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) = -231.592102142 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612300 -0.005479104 0.017442038 2 6 -0.011556793 0.002582574 -0.002768371 3 6 0.012027569 0.002554634 0.001336693 4 6 -0.004480324 0.007365472 0.007691889 5 6 0.002664085 -0.014867717 0.004817545 6 6 0.003685194 0.016397399 0.000684809 7 1 -0.007987533 -0.000327302 -0.011521882 8 1 0.000584941 -0.001157742 -0.001141289 9 1 0.000378549 0.000087554 -0.001132597 10 1 -0.000899834 -0.000282021 -0.001294459 11 1 0.000079357 -0.000829927 -0.003252957 12 1 -0.000597478 -0.004177453 -0.001204651 13 1 0.005073210 0.001416654 -0.017022076 14 1 -0.000820542 0.000816014 -0.000636686 15 1 -0.000449162 -0.001365841 0.000024047 16 1 0.001686461 -0.002733195 0.007977947 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442038 RMS 0.006345451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008915581 RMS 0.002619880 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04039 -0.00234 0.01017 0.01351 0.01686 Eigenvalues --- 0.01975 0.02463 0.02553 0.03345 0.03609 Eigenvalues --- 0.04045 0.04554 0.05135 0.06151 0.06564 Eigenvalues --- 0.07086 0.07657 0.08254 0.10982 0.12694 Eigenvalues --- 0.13964 0.14502 0.16404 0.16998 0.20068 Eigenvalues --- 0.23607 0.25389 0.30359 0.32447 0.33749 Eigenvalues --- 0.33950 0.35262 0.35964 0.36132 0.36278 Eigenvalues --- 0.36731 0.37039 0.38524 0.53099 0.56235 Eigenvalues --- 0.61733 0.716081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D24 A17 1 0.56752 0.26410 0.24438 0.23333 -0.19340 R2 D41 R17 D3 D4 1 0.18663 0.18614 -0.18175 -0.17674 -0.17009 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02649 -0.07203 0.00125 -0.04039 2 R2 -0.46090 0.18663 0.00363 -0.00234 3 R3 -0.00180 -0.04144 -0.00215 0.01017 4 R4 0.00275 0.00410 0.00062 0.01351 5 R5 -0.03241 0.03974 -0.00015 0.01686 6 R6 0.00098 -0.00029 -0.00071 0.01975 7 R7 0.00192 -0.10423 0.00054 0.02463 8 R8 0.00110 0.00244 0.00060 0.02553 9 R9 -0.46347 0.56752 -0.00089 0.03345 10 R10 0.00317 -0.00163 0.00043 0.03609 11 R11 0.00316 -0.04070 -0.00330 0.04045 12 R12 0.03305 -0.11495 -0.00058 0.04554 13 R13 -0.01422 0.00160 -0.00025 0.05135 14 R14 0.00145 -0.00233 -0.00074 0.06151 15 R15 0.00170 0.00152 0.00248 0.06564 16 R16 0.00247 0.06133 -0.00038 0.07086 17 R17 -0.05847 -0.18175 0.00196 0.07657 18 A1 -0.00536 -0.00450 -0.00122 0.08254 19 A2 0.02126 0.00900 -0.00231 0.10982 20 A3 -0.02571 0.03837 0.00240 0.12694 21 A4 0.05314 -0.07823 -0.00385 0.13964 22 A5 0.02853 -0.02003 0.00393 0.14502 23 A6 -0.01241 -0.02333 0.00181 0.16404 24 A7 0.02326 0.00646 -0.00830 0.16998 25 A8 -0.01368 0.00447 -0.00189 0.20068 26 A9 -0.00734 -0.00947 -0.00217 0.23607 27 A10 0.00180 0.05632 -0.01126 0.25389 28 A11 0.00561 -0.03585 0.00542 0.30359 29 A12 -0.00286 -0.02169 -0.00417 0.32447 30 A13 0.03949 -0.09482 -0.00106 0.33749 31 A14 -0.02074 0.02985 0.00002 0.33950 32 A15 -0.02111 0.11481 -0.00349 0.35262 33 A16 -0.02173 0.08984 -0.00208 0.35964 34 A17 0.06448 -0.19340 -0.00002 0.36132 35 A18 -0.00319 -0.03622 -0.00076 0.36278 36 A19 0.05174 0.01100 -0.00044 0.36731 37 A20 0.05714 -0.14469 -0.00183 0.37039 38 A21 -0.03353 -0.05255 -0.00153 0.38524 39 A22 -0.04974 0.04117 0.00140 0.53099 40 A23 -0.01554 0.04464 0.00906 0.56235 41 A24 0.00922 0.04822 -0.00451 0.61733 42 A25 0.05752 -0.00545 0.01402 0.71608 43 A26 -0.00871 -0.06937 0.000001000.00000 44 A27 0.02922 -0.04095 0.000001000.00000 45 A28 -0.02430 0.04293 0.000001000.00000 46 A29 -0.00830 -0.00817 0.000001000.00000 47 A30 0.01033 -0.00248 0.000001000.00000 48 A31 -0.04147 0.07470 0.000001000.00000 49 A32 -0.08789 0.05269 0.000001000.00000 50 D1 0.06446 -0.07533 0.000001000.00000 51 D2 0.07525 -0.06869 0.000001000.00000 52 D3 0.12779 -0.17674 0.000001000.00000 53 D4 0.13857 -0.17009 0.000001000.00000 54 D5 0.04480 -0.06501 0.000001000.00000 55 D6 0.05559 -0.05836 0.000001000.00000 56 D7 0.03380 0.03154 0.000001000.00000 57 D8 0.02181 0.04483 0.000001000.00000 58 D9 0.03383 0.05231 0.000001000.00000 59 D10 0.00973 0.02302 0.000001000.00000 60 D11 -0.00227 0.03630 0.000001000.00000 61 D12 0.00976 0.04378 0.000001000.00000 62 D13 0.01387 0.06437 0.000001000.00000 63 D14 0.00187 0.07766 0.000001000.00000 64 D15 0.01390 0.08514 0.000001000.00000 65 D16 -0.04907 0.07892 0.000001000.00000 66 D17 0.03307 -0.03679 0.000001000.00000 67 D18 -0.00637 -0.03421 0.000001000.00000 68 D19 0.00989 -0.04299 0.000001000.00000 69 D20 -0.01637 -0.04245 0.000001000.00000 70 D21 -0.00011 -0.05122 0.000001000.00000 71 D22 -0.07513 -0.01493 0.000001000.00000 72 D23 -0.08500 0.04572 0.000001000.00000 73 D24 -0.16891 0.23333 0.000001000.00000 74 D25 -0.09308 -0.00389 0.000001000.00000 75 D26 -0.10295 0.05677 0.000001000.00000 76 D27 -0.18686 0.24438 0.000001000.00000 77 D28 0.12866 0.04557 0.000001000.00000 78 D29 0.14037 0.00688 0.000001000.00000 79 D30 0.14758 0.01491 0.000001000.00000 80 D31 0.14502 0.01289 0.000001000.00000 81 D32 0.15673 -0.02581 0.000001000.00000 82 D33 0.16394 -0.01778 0.000001000.00000 83 D34 0.13568 0.08393 0.000001000.00000 84 D35 0.14738 0.04523 0.000001000.00000 85 D36 0.15459 0.05326 0.000001000.00000 86 D37 -0.06263 -0.04108 0.000001000.00000 87 D38 -0.07964 0.02825 0.000001000.00000 88 D39 0.00540 -0.09721 0.000001000.00000 89 D40 -0.14971 0.11681 0.000001000.00000 90 D41 -0.16673 0.18614 0.000001000.00000 91 D42 -0.08168 0.06068 0.000001000.00000 92 D43 -0.08076 -0.07922 0.000001000.00000 93 D44 -0.09777 -0.00989 0.000001000.00000 94 D45 -0.01272 -0.13535 0.000001000.00000 95 D46 -0.13407 0.07578 0.000001000.00000 96 D47 -0.20940 0.26410 0.000001000.00000 97 D48 -0.18985 0.14991 0.000001000.00000 RFO step: Lambda0=3.845949704D-05 Lambda=-6.13533311D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.08934621 RMS(Int)= 0.00482425 Iteration 2 RMS(Cart)= 0.00474950 RMS(Int)= 0.00252042 Iteration 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.00252039 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00252039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58985 0.00456 0.00000 0.03228 0.03227 2.62212 R2 4.46340 -0.00189 0.00000 -0.20119 -0.19574 4.26766 R3 2.00373 0.00872 0.00000 0.07413 0.07593 2.07966 R4 2.03220 0.00013 0.00000 -0.00176 -0.00176 2.03043 R5 2.63324 -0.00892 0.00000 -0.05480 -0.05366 2.57958 R6 2.03275 -0.00007 0.00000 0.00066 0.00066 2.03341 R7 2.62186 0.00149 0.00000 0.00174 0.00308 2.62494 R8 2.02956 -0.00011 0.00000 0.00034 0.00034 2.02990 R9 3.76935 0.00022 0.00000 0.04808 0.04843 3.81779 R10 2.03347 -0.00049 0.00000 -0.00372 -0.00372 2.02975 R11 2.01806 0.00346 0.00000 0.01638 0.01638 2.03444 R12 2.63533 -0.00119 0.00000 -0.02787 -0.02652 2.60882 R13 2.06420 -0.00828 0.00000 -0.02385 -0.01807 2.04613 R14 2.03925 -0.00010 0.00000 -0.00428 -0.00428 2.03496 R15 2.02387 0.00101 0.00000 0.00860 0.00860 2.03247 R16 2.01163 0.00393 0.00000 0.00973 0.00973 2.02135 R17 7.53168 -0.00658 0.00000 -0.04373 -0.05043 7.48125 A1 1.73605 0.00006 0.00000 0.00944 0.00615 1.74220 A2 2.22080 -0.00157 0.00000 -0.01217 -0.01360 2.20720 A3 2.05298 0.00057 0.00000 0.00703 0.00845 2.06143 A4 1.32211 0.00485 0.00000 0.01123 0.01523 1.33734 A5 1.88376 -0.00149 0.00000 -0.01174 -0.01081 1.87295 A6 1.98190 0.00003 0.00000 0.00168 0.00117 1.98308 A7 2.17807 0.00137 0.00000 0.02447 0.02363 2.20170 A8 2.04520 -0.00093 0.00000 -0.02478 -0.02395 2.02124 A9 2.03949 -0.00044 0.00000 -0.00462 -0.00493 2.03456 A10 2.10765 0.00008 0.00000 0.02222 0.02234 2.12998 A11 2.05545 0.00077 0.00000 0.00982 0.00947 2.06492 A12 2.08011 -0.00074 0.00000 -0.01931 -0.02049 2.05961 A13 1.80195 -0.00012 0.00000 0.01500 0.00943 1.81138 A14 2.06150 0.00049 0.00000 0.00494 0.00512 2.06662 A15 2.07344 0.00055 0.00000 -0.00690 -0.00581 2.06763 A16 1.76588 0.00264 0.00000 0.00551 0.00740 1.77327 A17 1.64144 -0.00185 0.00000 0.00661 0.00861 1.65005 A18 2.00694 -0.00148 0.00000 -0.01382 -0.01440 1.99254 A19 1.86903 0.00356 0.00000 0.05003 0.04218 1.91121 A20 1.88314 -0.00253 0.00000 -0.00876 -0.01028 1.87286 A21 1.59809 -0.00052 0.00000 -0.01993 -0.01635 1.58175 A22 2.09000 -0.00321 0.00000 -0.03168 -0.02374 2.06626 A23 2.00663 0.00160 0.00000 0.00807 0.00714 2.01378 A24 1.94415 0.00162 0.00000 0.00877 0.00554 1.94968 A25 1.89966 -0.00242 0.00000 0.04600 0.04152 1.94118 A26 1.65201 0.00076 0.00000 -0.01200 -0.01128 1.64073 A27 1.40276 0.00505 0.00000 0.05160 0.05685 1.45961 A28 2.09839 -0.00198 0.00000 -0.02046 -0.02010 2.07829 A29 2.11960 0.00090 0.00000 -0.03283 -0.03602 2.08358 A30 2.02713 0.00026 0.00000 0.02976 0.02882 2.05596 A31 1.19371 -0.00404 0.00000 0.04497 0.04222 1.23592 A32 0.57205 0.00084 0.00000 -0.10230 -0.10273 0.46931 D1 -0.86361 -0.00163 0.00000 -0.00124 -0.00036 -0.86396 D2 2.05474 -0.00169 0.00000 -0.02895 -0.02833 2.02641 D3 0.51942 0.00448 0.00000 0.01956 0.02266 0.54208 D4 -2.84542 0.00442 0.00000 -0.00815 -0.00532 -2.85074 D5 -2.88954 -0.00011 0.00000 0.00362 0.00489 -2.88465 D6 0.02881 -0.00018 0.00000 -0.02409 -0.02308 0.00572 D7 0.46534 0.00244 0.00000 0.10461 0.10497 0.57032 D8 2.63234 -0.00020 0.00000 0.09153 0.09092 2.72326 D9 -1.63042 0.00000 0.00000 0.12394 0.12220 -1.50823 D10 -1.73734 0.00397 0.00000 0.11875 0.11961 -1.61773 D11 0.42965 0.00134 0.00000 0.10567 0.10556 0.53521 D12 2.45008 0.00153 0.00000 0.13808 0.13683 2.58691 D13 2.61622 0.00250 0.00000 0.11240 0.11307 2.72928 D14 -1.49997 -0.00014 0.00000 0.09932 0.09902 -1.40096 D15 0.52045 0.00006 0.00000 0.13173 0.13029 0.65074 D16 -1.14400 -0.00250 0.00000 -0.02467 -0.02419 -1.16819 D17 2.25580 0.00186 0.00000 -0.01007 -0.00817 2.24762 D18 0.07412 -0.00006 0.00000 -0.03502 -0.03256 0.04156 D19 2.91328 0.00019 0.00000 0.00837 0.00971 2.92298 D20 -2.84489 0.00006 0.00000 -0.00504 -0.00224 -2.84712 D21 -0.00573 0.00031 0.00000 0.03834 0.04003 0.03430 D22 1.09408 -0.00195 0.00000 -0.07649 -0.07726 1.01682 D23 3.02408 0.00143 0.00000 -0.05765 -0.05950 2.96459 D24 -0.69048 0.00014 0.00000 -0.09112 -0.09122 -0.78169 D25 -1.74088 -0.00246 0.00000 -0.12557 -0.12448 -1.86536 D26 0.18913 0.00091 0.00000 -0.10673 -0.10672 0.08241 D27 2.75775 -0.00037 0.00000 -0.14020 -0.13844 2.61932 D28 -1.22665 0.00292 0.00000 0.19501 0.19246 -1.03420 D29 1.04486 -0.00037 0.00000 0.18365 0.18451 1.22937 D30 3.01872 0.00074 0.00000 0.18429 0.18301 -3.08145 D31 2.91531 0.00135 0.00000 0.18157 0.17998 3.09529 D32 -1.09636 -0.00194 0.00000 0.17020 0.17203 -0.92433 D33 0.87750 -0.00083 0.00000 0.17084 0.17053 1.04804 D34 0.88259 0.00289 0.00000 0.19319 0.19130 1.07389 D35 -3.12908 -0.00040 0.00000 0.18183 0.18335 -2.94573 D36 -1.15522 0.00071 0.00000 0.18247 0.18185 -0.97337 D37 0.40830 -0.00343 0.00000 -0.15768 -0.16161 0.24668 D38 -1.46516 -0.00160 0.00000 -0.16431 -0.16543 -1.63059 D39 1.98062 0.00157 0.00000 -0.07775 -0.08102 1.89960 D40 -1.74004 -0.00073 0.00000 -0.16641 -0.16663 -1.90667 D41 2.66969 0.00109 0.00000 -0.17304 -0.17045 2.49925 D42 -0.16771 0.00426 0.00000 -0.08649 -0.08604 -0.25375 D43 2.15465 -0.00152 0.00000 -0.15145 -0.15527 1.99938 D44 0.28120 0.00031 0.00000 -0.15807 -0.15908 0.12211 D45 -2.55621 0.00347 0.00000 -0.07152 -0.07467 -2.63088 D46 0.93421 0.00221 0.00000 -0.03463 -0.04200 0.89221 D47 -2.93600 0.00306 0.00000 -0.04859 -0.05175 -2.98774 D48 -3.09477 0.00418 0.00000 -0.04654 -0.04595 -3.14072 Item Value Threshold Converged? Maximum Force 0.008916 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.313918 0.001800 NO RMS Displacement 0.088502 0.001200 NO Predicted change in Energy=-5.273833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629949 -0.370625 -0.386438 2 6 0 0.736596 0.687412 -0.298018 3 6 0 -0.623244 0.589542 -0.229962 4 6 0 -1.272851 -0.637743 -0.194396 5 6 0 -0.503934 -1.542176 1.440328 6 6 0 0.864029 -1.663373 1.299475 7 1 0 1.448190 -1.341233 -0.872238 8 1 0 2.668285 -0.174078 -0.192305 9 1 0 1.163929 1.641223 -0.042134 10 1 0 -1.184179 1.465155 0.039320 11 1 0 -2.324266 -0.653249 0.024630 12 1 0 -0.953259 -1.407436 -0.875903 13 1 0 -0.887887 -1.020200 2.307798 14 1 0 -1.070498 -2.433099 1.228477 15 1 0 1.268757 -2.570968 0.888078 16 1 0 1.509143 -1.056335 1.899050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387566 0.000000 3 C 2.454238 1.365054 0.000000 4 C 2.921383 2.409284 1.389058 0.000000 5 C 3.043528 3.087365 2.710779 2.020286 0.000000 6 C 2.258347 2.845068 3.102706 2.801754 1.380526 7 H 1.100508 2.225196 2.903662 2.891096 3.033007 8 H 1.074458 2.117726 3.379156 3.968317 3.821015 9 H 2.093622 1.076033 2.082138 3.339875 3.887607 10 H 3.386838 2.099537 1.074178 2.117702 3.386679 11 H 3.985557 3.357133 2.121986 1.074098 2.471436 12 H 2.826220 2.752808 2.124635 1.076577 2.363255 13 H 3.744376 3.513568 3.016874 2.560360 1.082766 14 H 3.762202 3.915784 3.385770 2.299743 1.076856 15 H 2.568338 3.508142 3.849482 3.371778 2.122694 16 H 2.389194 2.909397 3.433464 3.506740 2.121072 6 7 8 9 10 6 C 0.000000 7 H 2.271861 0.000000 8 H 2.774662 1.820217 0.000000 9 H 3.579136 3.108846 2.362405 0.000000 10 H 3.945990 3.954253 4.193115 2.356108 0.000000 11 H 3.579218 3.938162 5.020182 4.175710 2.405753 12 H 2.846104 2.402365 3.886395 3.804206 3.023696 13 H 2.121225 3.958907 4.428634 4.100646 3.377983 14 H 2.083246 3.456727 4.593506 4.817387 4.077180 15 H 1.075538 2.154799 2.978421 4.314956 4.798706 16 H 1.069653 2.786560 2.548677 3.341285 4.131645 11 12 13 14 15 11 H 0.000000 12 H 1.805385 0.000000 13 H 2.722258 3.207830 0.000000 14 H 2.487779 2.343958 1.787334 0.000000 15 H 4.163292 3.066398 3.011910 2.367909 0.000000 16 H 4.286135 3.726535 2.431899 2.999949 1.836835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952880 1.286118 0.400303 2 6 0 1.462992 0.180667 -0.265357 3 6 0 0.967860 -1.090327 -0.212531 4 6 0 -0.175699 -1.406236 0.509935 5 6 0 -1.598071 -0.220196 -0.297357 6 6 0 -1.226607 1.102514 -0.162067 7 1 0 0.438269 1.283832 1.373077 8 1 0 1.282227 2.260567 0.089756 9 1 0 2.166275 0.390942 -1.052137 10 1 0 1.326709 -1.806987 -0.927713 11 1 0 -0.608502 -2.380814 0.381229 12 1 0 -0.282826 -1.004082 1.502817 13 1 0 -1.806327 -0.597401 -1.290699 14 1 0 -2.317548 -0.573452 0.421797 15 1 0 -1.571644 1.657591 0.692111 16 1 0 -0.926755 1.654569 -1.027794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367143 3.7330587 2.3577451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.1412982143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 -0.007051 0.001538 -0.037326 Ang= -4.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724251. 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) = -231.593297535 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017122252 -0.033758166 0.009943564 2 6 0.011905926 0.004279721 -0.003283266 3 6 -0.005107850 0.005534525 0.001268875 4 6 0.003901605 -0.009540732 0.010759931 5 6 -0.023111431 -0.009124163 -0.006767202 6 6 0.027332289 0.015484211 -0.006797818 7 1 -0.001140641 0.027150686 -0.003822326 8 1 0.000252073 -0.000923278 -0.000773099 9 1 0.000556143 0.001066802 -0.002976711 10 1 0.001028158 0.000681451 0.001259628 11 1 -0.001710549 0.000241031 -0.003260589 12 1 -0.000059781 -0.001366555 0.003807234 13 1 -0.000336661 0.007960505 -0.012715468 14 1 -0.000654663 -0.001962657 0.003085899 15 1 0.002161431 0.003154410 0.002891792 16 1 0.002106203 -0.008877792 0.007379556 ------------------------------------------------------------------- Cartesian Forces: Max 0.033758166 RMS 0.010079596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023011366 RMS 0.004331517 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04322 0.00074 0.01017 0.01424 0.01707 Eigenvalues --- 0.02137 0.02459 0.02593 0.03342 0.03604 Eigenvalues --- 0.04118 0.04552 0.05130 0.06180 0.06540 Eigenvalues --- 0.07085 0.07663 0.08299 0.11079 0.12806 Eigenvalues --- 0.14128 0.14454 0.16440 0.16998 0.20228 Eigenvalues --- 0.23556 0.25610 0.30963 0.32801 0.33757 Eigenvalues --- 0.33959 0.35486 0.36007 0.36147 0.36326 Eigenvalues --- 0.36736 0.37085 0.38580 0.53509 0.56252 Eigenvalues --- 0.61754 0.718381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D24 R2 1 0.54116 0.28365 0.26558 0.24472 0.22122 D41 A17 D3 D4 R17 1 0.21693 -0.18952 -0.18255 -0.17068 -0.16389 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02312 -0.07068 -0.00857 -0.04322 2 R2 -0.43142 0.22122 0.00255 0.00074 3 R3 -0.00223 -0.03943 -0.00115 0.01017 4 R4 0.00317 0.00427 -0.00084 0.01424 5 R5 -0.02945 0.04468 -0.00114 0.01707 6 R6 0.00119 -0.00028 0.00301 0.02137 7 R7 0.00612 -0.10312 0.00166 0.02459 8 R8 0.00136 0.00226 0.00271 0.02593 9 R9 -0.44417 0.54116 -0.00167 0.03342 10 R10 0.00369 -0.00179 0.00150 0.03604 11 R11 0.00287 -0.04002 0.00171 0.04118 12 R12 0.03624 -0.11091 0.00168 0.04552 13 R13 -0.00874 0.00095 0.00089 0.05130 14 R14 0.00199 -0.00217 0.00260 0.06180 15 R15 0.00176 0.00283 0.00167 0.06540 16 R16 0.00261 0.05866 -0.00127 0.07085 17 R17 -0.06003 -0.16389 -0.00006 0.07663 18 A1 -0.00662 -0.00847 0.00302 0.08299 19 A2 0.01410 0.02072 0.00308 0.11079 20 A3 -0.02306 0.03321 0.00624 0.12806 21 A4 0.06197 -0.08983 -0.00203 0.14128 22 A5 0.02590 -0.01239 0.00366 0.14454 23 A6 -0.01079 -0.02541 -0.00632 0.16440 24 A7 0.01801 0.01432 -0.00637 0.16998 25 A8 -0.01006 0.00253 0.00449 0.20228 26 A9 -0.00488 -0.01394 -0.00075 0.23556 27 A10 0.00323 0.05542 0.00121 0.25610 28 A11 0.00384 -0.03792 -0.01448 0.30963 29 A12 -0.00339 -0.02083 -0.01757 0.32801 30 A13 0.03523 -0.09841 -0.00108 0.33757 31 A14 -0.02199 0.03386 -0.00290 0.33959 32 A15 -0.02021 0.11276 -0.00233 0.35486 33 A16 -0.01718 0.08477 0.00299 0.36007 34 A17 0.06348 -0.18952 0.00095 0.36147 35 A18 -0.00435 -0.03060 0.00432 0.36326 36 A19 0.04973 0.00129 -0.00044 0.36736 37 A20 0.03762 -0.13050 0.00080 0.37085 38 A21 -0.02537 -0.04493 -0.00141 0.38580 39 A22 -0.03240 0.03011 0.02483 0.53509 40 A23 -0.01857 0.04967 0.01167 0.56252 41 A24 0.00305 0.05036 0.00319 0.61754 42 A25 0.04838 -0.01218 0.01377 0.71838 43 A26 -0.00507 -0.06398 0.000001000.00000 44 A27 0.03755 -0.05767 0.000001000.00000 45 A28 -0.02435 0.04719 0.000001000.00000 46 A29 -0.01234 0.00167 0.000001000.00000 47 A30 0.00695 0.00053 0.000001000.00000 48 A31 -0.04402 0.05947 0.000001000.00000 49 A32 -0.08160 0.07381 0.000001000.00000 50 D1 0.06493 -0.06574 0.000001000.00000 51 D2 0.07857 -0.05387 0.000001000.00000 52 D3 0.13803 -0.18255 0.000001000.00000 53 D4 0.15168 -0.17068 0.000001000.00000 54 D5 0.04820 -0.05986 0.000001000.00000 55 D6 0.06185 -0.04799 0.000001000.00000 56 D7 0.03182 0.00127 0.000001000.00000 57 D8 0.01825 0.01754 0.000001000.00000 58 D9 0.02647 0.02259 0.000001000.00000 59 D10 0.01350 -0.01758 0.000001000.00000 60 D11 -0.00007 -0.00130 0.000001000.00000 61 D12 0.00815 0.00375 0.000001000.00000 62 D13 0.01335 0.02940 0.000001000.00000 63 D14 -0.00022 0.04567 0.000001000.00000 64 D15 0.00801 0.05072 0.000001000.00000 65 D16 -0.05099 0.08617 0.000001000.00000 66 D17 0.03736 -0.03969 0.000001000.00000 67 D18 -0.00440 -0.02324 0.000001000.00000 68 D19 0.01143 -0.04168 0.000001000.00000 69 D20 -0.01752 -0.03731 0.000001000.00000 70 D21 -0.00168 -0.05575 0.000001000.00000 71 D22 -0.08334 -0.00023 0.000001000.00000 72 D23 -0.09112 0.05370 0.000001000.00000 73 D24 -0.17341 0.24472 0.000001000.00000 74 D25 -0.10016 0.02063 0.000001000.00000 75 D26 -0.10794 0.07456 0.000001000.00000 76 D27 -0.19023 0.26558 0.000001000.00000 77 D28 0.12785 0.00972 0.000001000.00000 78 D29 0.14849 -0.04495 0.000001000.00000 79 D30 0.14843 -0.02595 0.000001000.00000 80 D31 0.14521 -0.02405 0.000001000.00000 81 D32 0.16585 -0.07872 0.000001000.00000 82 D33 0.16579 -0.05971 0.000001000.00000 83 D34 0.13603 0.04232 0.000001000.00000 84 D35 0.15667 -0.01235 0.000001000.00000 85 D36 0.15661 0.00666 0.000001000.00000 86 D37 -0.07760 -0.00160 0.000001000.00000 87 D38 -0.09105 0.06164 0.000001000.00000 88 D39 -0.00801 -0.07894 0.000001000.00000 89 D40 -0.14798 0.15369 0.000001000.00000 90 D41 -0.16142 0.21693 0.000001000.00000 91 D42 -0.07839 0.07635 0.000001000.00000 92 D43 -0.08897 -0.03231 0.000001000.00000 93 D44 -0.10242 0.03093 0.000001000.00000 94 D45 -0.01938 -0.10965 0.000001000.00000 95 D46 -0.16199 0.10393 0.000001000.00000 96 D47 -0.22711 0.28365 0.000001000.00000 97 D48 -0.20177 0.15291 0.000001000.00000 RFO step: Lambda0=1.636582157D-03 Lambda=-6.61824401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04266621 RMS(Int)= 0.00177848 Iteration 2 RMS(Cart)= 0.00156672 RMS(Int)= 0.00062830 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00062830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62212 -0.00131 0.00000 -0.02495 -0.02440 2.59772 R2 4.26766 -0.00634 0.00000 -0.01856 -0.01897 4.24868 R3 2.07966 -0.02052 0.00000 -0.08916 -0.08906 1.99060 R4 2.03043 -0.00006 0.00000 -0.00256 -0.00256 2.02787 R5 2.57958 0.00578 0.00000 0.04960 0.04952 2.62910 R6 2.03341 0.00046 0.00000 -0.00163 -0.00163 2.03178 R7 2.62494 0.00710 0.00000 -0.01112 -0.01178 2.61316 R8 2.02990 0.00033 0.00000 -0.00011 -0.00011 2.02979 R9 3.81779 -0.01125 0.00000 0.10041 0.09943 3.91721 R10 2.02975 0.00101 0.00000 0.00409 0.00409 2.03384 R11 2.03444 -0.00145 0.00000 -0.01703 -0.01703 2.01741 R12 2.60882 0.02301 0.00000 0.03147 0.03122 2.64004 R13 2.04613 -0.00302 0.00000 -0.00063 -0.00142 2.04471 R14 2.03496 0.00136 0.00000 0.00284 0.00284 2.03781 R15 2.03247 -0.00295 0.00000 -0.01470 -0.01470 2.01777 R16 2.02135 0.00037 0.00000 0.02474 0.02474 2.04609 R17 7.48125 -0.00335 0.00000 -0.10001 -0.09890 7.38235 A1 1.74220 0.00449 0.00000 0.04349 0.04341 1.78561 A2 2.20720 0.00054 0.00000 -0.04703 -0.04673 2.16047 A3 2.06143 -0.00175 0.00000 0.02891 0.02738 2.08881 A4 1.33734 0.00508 0.00000 -0.01528 -0.01424 1.32310 A5 1.87295 -0.00388 0.00000 0.00300 0.00231 1.87526 A6 1.98308 -0.00037 0.00000 0.00507 0.00481 1.98788 A7 2.20170 -0.00191 0.00000 -0.03677 -0.03590 2.16580 A8 2.02124 0.00118 0.00000 0.02358 0.02291 2.04415 A9 2.03456 0.00085 0.00000 0.01048 0.01027 2.04483 A10 2.12998 -0.00164 0.00000 0.00377 0.00336 2.13335 A11 2.06492 0.00003 0.00000 -0.01162 -0.01158 2.05334 A12 2.05961 0.00159 0.00000 0.00369 0.00399 2.06360 A13 1.81138 0.00171 0.00000 0.00877 0.00872 1.82009 A14 2.06662 -0.00084 0.00000 -0.00784 -0.00817 2.05846 A15 2.06763 0.00123 0.00000 0.03534 0.03487 2.10250 A16 1.77327 0.00133 0.00000 0.03883 0.03906 1.81233 A17 1.65005 -0.00291 0.00000 -0.06749 -0.06713 1.58292 A18 1.99254 -0.00053 0.00000 -0.01718 -0.01656 1.97598 A19 1.91121 0.00190 0.00000 -0.01632 -0.01611 1.89510 A20 1.87286 -0.00176 0.00000 0.00599 0.00625 1.87910 A21 1.58175 0.00086 0.00000 0.00810 0.00761 1.58936 A22 2.06626 -0.00170 0.00000 0.01520 0.01498 2.08124 A23 2.01378 0.00034 0.00000 -0.01574 -0.01563 1.99815 A24 1.94968 0.00092 0.00000 0.00098 0.00103 1.95072 A25 1.94118 -0.00560 0.00000 -0.00256 -0.00263 1.93855 A26 1.64073 0.00249 0.00000 -0.03279 -0.03224 1.60849 A27 1.45961 0.00588 0.00000 0.01417 0.01395 1.47357 A28 2.07829 -0.00093 0.00000 0.02573 0.02543 2.10372 A29 2.08358 0.00262 0.00000 -0.00936 -0.00928 2.07430 A30 2.05596 -0.00278 0.00000 -0.00960 -0.00955 2.04641 A31 1.23592 -0.00060 0.00000 0.07220 0.07330 1.30922 A32 0.46931 0.00417 0.00000 -0.02505 -0.02300 0.44631 D1 -0.86396 -0.00261 0.00000 -0.00598 -0.00561 -0.86957 D2 2.02641 -0.00187 0.00000 -0.01664 -0.01601 2.01040 D3 0.54208 0.00697 0.00000 0.00386 0.00256 0.54464 D4 -2.85074 0.00771 0.00000 -0.00680 -0.00784 -2.85857 D5 -2.88465 -0.00014 0.00000 -0.05209 -0.05355 -2.93820 D6 0.00572 0.00061 0.00000 -0.06275 -0.06394 -0.05822 D7 0.57032 0.00455 0.00000 0.04601 0.04608 0.61640 D8 2.72326 0.00288 0.00000 0.05733 0.05757 2.78083 D9 -1.50823 -0.00002 0.00000 0.05090 0.05096 -1.45727 D10 -1.61773 0.00454 0.00000 0.10239 0.10248 -1.51525 D11 0.53521 0.00287 0.00000 0.11371 0.11396 0.64918 D12 2.58691 -0.00003 0.00000 0.10728 0.10735 2.69426 D13 2.72928 0.00317 0.00000 0.10115 0.10116 2.83044 D14 -1.40096 0.00149 0.00000 0.11247 0.11264 -1.28831 D15 0.65074 -0.00141 0.00000 0.10604 0.10603 0.75677 D16 -1.16819 -0.00325 0.00000 -0.02393 -0.02585 -1.19404 D17 2.24762 0.00379 0.00000 0.02604 0.02356 2.27118 D18 0.04156 0.00111 0.00000 -0.02917 -0.02993 0.01163 D19 2.92298 0.00127 0.00000 -0.04724 -0.04751 2.87547 D20 -2.84712 0.00033 0.00000 -0.02003 -0.02113 -2.86825 D21 0.03430 0.00049 0.00000 -0.03810 -0.03871 -0.00441 D22 1.01682 -0.00010 0.00000 0.00684 0.00661 1.02342 D23 2.96459 0.00229 0.00000 0.05693 0.05695 3.02153 D24 -0.78169 0.00187 0.00000 0.06901 0.06931 -0.71238 D25 -1.86536 -0.00004 0.00000 0.02704 0.02650 -1.83886 D26 0.08241 0.00235 0.00000 0.07713 0.07684 0.15925 D27 2.61932 0.00193 0.00000 0.08921 0.08920 2.70852 D28 -1.03420 0.00105 0.00000 0.02824 0.02865 -1.00554 D29 1.22937 -0.00105 0.00000 0.04044 0.04084 1.27021 D30 -3.08145 -0.00004 0.00000 0.04513 0.04553 -3.03592 D31 3.09529 0.00072 0.00000 0.01668 0.01635 3.11164 D32 -0.92433 -0.00138 0.00000 0.02888 0.02853 -0.89580 D33 1.04804 -0.00037 0.00000 0.03357 0.03323 1.08126 D34 1.07389 0.00179 0.00000 0.04521 0.04561 1.11949 D35 -2.94573 -0.00030 0.00000 0.05742 0.05779 -2.88794 D36 -0.97337 0.00071 0.00000 0.06210 0.06248 -0.91088 D37 0.24668 -0.00175 0.00000 -0.04016 -0.03968 0.20700 D38 -1.63059 -0.00045 0.00000 -0.01124 -0.01092 -1.64150 D39 1.89960 0.00328 0.00000 -0.02838 -0.02820 1.87140 D40 -1.90667 0.00034 0.00000 -0.04590 -0.04566 -1.95233 D41 2.49925 0.00163 0.00000 -0.01698 -0.01689 2.48235 D42 -0.25375 0.00536 0.00000 -0.03413 -0.03418 -0.28793 D43 1.99938 0.00047 0.00000 -0.04647 -0.04607 1.95331 D44 0.12211 0.00177 0.00000 -0.01755 -0.01730 0.10481 D45 -2.63088 0.00550 0.00000 -0.03470 -0.03459 -2.66547 D46 0.89221 0.00232 0.00000 0.04850 0.04877 0.94098 D47 -2.98774 0.00201 0.00000 0.04188 0.04212 -2.94562 D48 -3.14072 0.00637 0.00000 0.09701 0.09733 -3.04339 Item Value Threshold Converged? Maximum Force 0.023011 0.000450 NO RMS Force 0.004332 0.000300 NO Maximum Displacement 0.171977 0.001800 NO RMS Displacement 0.042754 0.001200 NO Predicted change in Energy=-3.012670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608235 -0.378507 -0.377012 2 6 0 0.760528 0.701708 -0.312188 3 6 0 -0.625296 0.602228 -0.240121 4 6 0 -1.276809 -0.617216 -0.213930 5 6 0 -0.507345 -1.572378 1.457148 6 6 0 0.880035 -1.661662 1.319490 7 1 0 1.357184 -1.293504 -0.834576 8 1 0 2.663092 -0.234983 -0.242012 9 1 0 1.197475 1.653838 -0.070273 10 1 0 -1.173133 1.477526 0.055620 11 1 0 -2.339593 -0.617611 -0.044126 12 1 0 -0.950160 -1.418927 -0.838636 13 1 0 -0.921750 -1.088591 2.331775 14 1 0 -1.040102 -2.476867 1.210298 15 1 0 1.328706 -2.536746 0.903529 16 1 0 1.507692 -1.025492 1.930777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374654 0.000000 3 C 2.443202 1.391257 0.000000 4 C 2.899492 2.428983 1.382823 0.000000 5 C 3.043871 3.147939 2.761078 2.072900 0.000000 6 C 2.248306 2.874399 3.134263 2.845034 1.397048 7 H 1.053381 2.147035 2.806671 2.789353 2.967531 8 H 1.073102 2.121807 3.393291 3.958499 3.837635 9 H 2.096005 1.075172 2.111214 3.361607 3.955742 10 H 3.371652 2.115709 1.074121 2.114557 3.421911 11 H 3.969046 3.379824 2.113111 1.076263 2.553925 12 H 2.800171 2.775013 2.132798 1.067567 2.343130 13 H 3.773933 3.609123 3.092152 2.613211 1.082014 14 H 3.733143 3.957723 3.428791 2.354306 1.078362 15 H 2.525058 3.505479 3.870300 3.423744 2.146528 16 H 2.398873 2.927861 3.451364 3.538348 2.140977 6 7 8 9 10 6 C 0.000000 7 H 2.236786 0.000000 8 H 2.766404 1.782413 0.000000 9 H 3.608981 3.049014 2.396909 0.000000 10 H 3.958202 3.856626 4.211639 2.380487 0.000000 11 H 3.649039 3.840287 5.021197 4.203690 2.400037 12 H 2.840078 2.310754 3.848802 3.826827 3.039549 13 H 2.144658 3.906573 4.494899 4.216855 3.439336 14 H 2.088877 3.365834 4.566059 4.869223 4.121675 15 H 1.067756 2.137164 2.896716 4.304243 4.805469 16 H 1.082745 2.782384 2.584737 3.358458 4.119240 11 12 13 14 15 11 H 0.000000 12 H 1.789938 0.000000 13 H 2.806600 3.187701 0.000000 14 H 2.592120 2.307696 1.788582 0.000000 15 H 4.247063 3.078618 3.033413 2.389340 0.000000 16 H 4.343755 3.723638 2.463123 3.019410 1.836073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846628 1.325093 0.408685 2 6 0 1.469688 0.301711 -0.265229 3 6 0 1.053992 -1.025380 -0.224964 4 6 0 -0.051106 -1.430378 0.500939 5 6 0 -1.615527 -0.323127 -0.288677 6 6 0 -1.308033 1.033911 -0.163618 7 1 0 0.349173 1.202939 1.329135 8 1 0 1.104109 2.342634 0.185387 9 1 0 2.162737 0.575628 -1.040243 10 1 0 1.445317 -1.693086 -0.969793 11 1 0 -0.378177 -2.450219 0.394683 12 1 0 -0.238557 -1.027281 1.471544 13 1 0 -1.841810 -0.725908 -1.267103 14 1 0 -2.288976 -0.700058 0.464486 15 1 0 -1.649563 1.592011 0.680174 16 1 0 -1.038103 1.592360 -1.051091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4290585 3.6603747 2.3237373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.2368614963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 -0.004659 -0.001539 -0.035152 Ang= -4.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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) = -231.594441780 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006444229 -0.005853781 0.012297904 2 6 -0.008734088 0.003210366 0.003346888 3 6 0.012613994 0.004786513 0.001924384 4 6 -0.002412753 -0.002147672 0.009844093 5 6 0.001441528 -0.017692134 -0.005545283 6 6 0.007371894 0.028667188 0.008830441 7 1 -0.005449001 -0.004712572 -0.017385867 8 1 0.000697944 0.000606128 0.001296088 9 1 -0.000391570 0.001101814 -0.002150518 10 1 -0.000075972 0.000627215 -0.001198036 11 1 0.000454909 -0.000963787 0.000797427 12 1 0.003487040 -0.002636037 -0.002263674 13 1 0.001149629 0.009899298 -0.012866124 14 1 -0.001923176 0.000621452 0.001286242 15 1 0.001540056 -0.002296467 0.000390615 16 1 -0.003326207 -0.013217525 0.001395422 ------------------------------------------------------------------- Cartesian Forces: Max 0.028667188 RMS 0.007602769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012609160 RMS 0.003214672 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03756 -0.00156 0.00994 0.01405 0.01706 Eigenvalues --- 0.02209 0.02502 0.02620 0.03435 0.03709 Eigenvalues --- 0.04279 0.04534 0.05101 0.06315 0.06583 Eigenvalues --- 0.07125 0.07620 0.08270 0.11450 0.12721 Eigenvalues --- 0.14068 0.14385 0.16374 0.17593 0.20450 Eigenvalues --- 0.23568 0.25754 0.31638 0.33085 0.33781 Eigenvalues --- 0.33950 0.35500 0.36015 0.36147 0.36310 Eigenvalues --- 0.36733 0.37099 0.38818 0.53596 0.56340 Eigenvalues --- 0.61827 0.721511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D27 D41 D24 1 0.51237 0.30241 0.25650 0.25265 0.23774 R2 D40 D3 A17 D4 1 0.21521 0.19119 -0.18321 -0.16332 -0.16281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02445 -0.06303 -0.00454 -0.03756 2 R2 -0.43104 0.21521 0.00310 -0.00156 3 R3 0.00283 -0.00050 -0.00166 0.00994 4 R4 0.00324 0.00658 -0.00088 0.01405 5 R5 -0.02999 0.02154 -0.00042 0.01706 6 R6 0.00124 0.00055 0.00034 0.02209 7 R7 0.00851 -0.09953 -0.00004 0.02502 8 R8 0.00133 0.00253 0.00090 0.02620 9 R9 -0.45074 0.51237 -0.00308 0.03435 10 R10 0.00346 -0.00364 -0.00201 0.03709 11 R11 0.00360 -0.02957 -0.00180 0.04279 12 R12 0.03475 -0.12170 0.00204 0.04534 13 R13 -0.00694 -0.00461 -0.00042 0.05101 14 R14 0.00182 -0.00336 -0.00183 0.06315 15 R15 0.00238 0.01055 -0.00132 0.06583 16 R16 0.00144 0.03133 -0.00121 0.07125 17 R17 -0.05814 -0.16196 -0.00002 0.07620 18 A1 -0.01013 -0.02231 0.00209 0.08270 19 A2 0.01341 0.04648 -0.00443 0.11450 20 A3 -0.02447 0.01935 0.00429 0.12721 21 A4 0.06496 -0.07538 -0.00270 0.14068 22 A5 0.02678 -0.02499 0.00336 0.14385 23 A6 -0.01223 -0.02593 -0.00243 0.16374 24 A7 0.01980 0.02179 -0.01460 0.17593 25 A8 -0.01099 0.00120 -0.00390 0.20450 26 A9 -0.00550 -0.01785 0.00202 0.23568 27 A10 0.00507 0.04505 -0.00563 0.25754 28 A11 0.00350 -0.03088 0.00948 0.31638 29 A12 -0.00452 -0.01740 0.00428 0.33085 30 A13 0.03292 -0.10952 0.00245 0.33781 31 A14 -0.02160 0.03827 -0.00106 0.33950 32 A15 -0.01894 0.09706 0.00041 0.35500 33 A16 -0.01873 0.06268 0.00205 0.36015 34 A17 0.06596 -0.16332 0.00120 0.36147 35 A18 -0.00388 -0.01641 -0.00034 0.36310 36 A19 0.04794 0.01129 0.00002 0.36733 37 A20 0.03669 -0.14566 0.00024 0.37099 38 A21 -0.02385 -0.05084 -0.00957 0.38818 39 A22 -0.03153 0.01298 -0.00058 0.53596 40 A23 -0.01807 0.06489 0.01106 0.56340 41 A24 0.00221 0.06423 -0.00573 0.61827 42 A25 0.04675 -0.02177 0.01550 0.72151 43 A26 -0.00535 -0.05056 0.000001000.00000 44 A27 0.03899 -0.06385 0.000001000.00000 45 A28 -0.02312 0.03454 0.000001000.00000 46 A29 -0.01313 0.02023 0.000001000.00000 47 A30 0.00826 -0.00701 0.000001000.00000 48 A31 -0.05085 0.02243 0.000001000.00000 49 A32 -0.08453 0.09990 0.000001000.00000 50 D1 0.06419 -0.08311 0.000001000.00000 51 D2 0.07798 -0.06271 0.000001000.00000 52 D3 0.13773 -0.18321 0.000001000.00000 53 D4 0.15153 -0.16281 0.000001000.00000 54 D5 0.05135 -0.04483 0.000001000.00000 55 D6 0.06515 -0.02442 0.000001000.00000 56 D7 0.02884 0.00416 0.000001000.00000 57 D8 0.01473 0.01122 0.000001000.00000 58 D9 0.02321 0.00922 0.000001000.00000 59 D10 0.00689 -0.04017 0.000001000.00000 60 D11 -0.00722 -0.03311 0.000001000.00000 61 D12 0.00127 -0.03510 0.000001000.00000 62 D13 0.00830 0.00159 0.000001000.00000 63 D14 -0.00580 0.00865 0.000001000.00000 64 D15 0.00268 0.00666 0.000001000.00000 65 D16 -0.04731 0.09468 0.000001000.00000 66 D17 0.03713 -0.04358 0.000001000.00000 67 D18 -0.00261 -0.01123 0.000001000.00000 68 D19 0.01336 -0.02793 0.000001000.00000 69 D20 -0.01566 -0.03426 0.000001000.00000 70 D21 0.00031 -0.05096 0.000001000.00000 71 D22 -0.08192 0.00415 0.000001000.00000 72 D23 -0.09352 0.02568 0.000001000.00000 73 D24 -0.17625 0.23774 0.000001000.00000 74 D25 -0.09920 0.02290 0.000001000.00000 75 D26 -0.11081 0.04444 0.000001000.00000 76 D27 -0.19354 0.25650 0.000001000.00000 77 D28 0.12559 -0.01074 0.000001000.00000 78 D29 0.14549 -0.09008 0.000001000.00000 79 D30 0.14515 -0.06285 0.000001000.00000 80 D31 0.14350 -0.03240 0.000001000.00000 81 D32 0.16340 -0.11174 0.000001000.00000 82 D33 0.16306 -0.08451 0.000001000.00000 83 D34 0.13168 0.02184 0.000001000.00000 84 D35 0.15157 -0.05749 0.000001000.00000 85 D36 0.15123 -0.03026 0.000001000.00000 86 D37 -0.07694 0.00966 0.000001000.00000 87 D38 -0.09068 0.07112 0.000001000.00000 88 D39 -0.00745 -0.07239 0.000001000.00000 89 D40 -0.14626 0.19119 0.000001000.00000 90 D41 -0.16000 0.25265 0.000001000.00000 91 D42 -0.07677 0.10914 0.000001000.00000 92 D43 -0.08761 -0.01690 0.000001000.00000 93 D44 -0.10135 0.04456 0.000001000.00000 94 D45 -0.01812 -0.09895 0.000001000.00000 95 D46 -0.16341 0.09852 0.000001000.00000 96 D47 -0.22827 0.30241 0.000001000.00000 97 D48 -0.20396 0.14797 0.000001000.00000 RFO step: Lambda0=5.412337211D-04 Lambda=-6.05186317D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.06591814 RMS(Int)= 0.00274165 Iteration 2 RMS(Cart)= 0.00264664 RMS(Int)= 0.00104950 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00104949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59772 0.00349 0.00000 0.00261 0.00345 2.60117 R2 4.24868 -0.00220 0.00000 -0.10641 -0.10557 4.14311 R3 1.99060 0.01261 0.00000 0.05422 0.05452 2.04513 R4 2.02787 0.00093 0.00000 -0.00168 -0.00168 2.02619 R5 2.62910 -0.01102 0.00000 -0.02075 -0.01975 2.60935 R6 2.03178 0.00033 0.00000 -0.00047 -0.00047 2.03131 R7 2.61316 0.00419 0.00000 -0.00712 -0.00691 2.60624 R8 2.02979 0.00022 0.00000 0.00020 0.00020 2.03000 R9 3.91721 -0.00906 0.00000 0.09304 0.09273 4.00994 R10 2.03384 -0.00032 0.00000 -0.00414 -0.00414 2.02970 R11 2.01741 0.00437 0.00000 0.02098 0.02098 2.03839 R12 2.64004 -0.00032 0.00000 -0.01993 -0.01849 2.62155 R13 2.04471 -0.00391 0.00000 -0.01585 -0.01372 2.03099 R14 2.03781 0.00013 0.00000 -0.00427 -0.00427 2.03354 R15 2.01777 0.00238 0.00000 0.01137 0.01137 2.02914 R16 2.04609 -0.00891 0.00000 -0.03945 -0.03945 2.00664 R17 7.38235 -0.00318 0.00000 -0.20506 -0.20733 7.17502 A1 1.78561 -0.00032 0.00000 0.01144 0.00724 1.79284 A2 2.16047 0.00081 0.00000 -0.02223 -0.02174 2.13873 A3 2.08881 -0.00136 0.00000 0.01781 0.01793 2.10674 A4 1.32310 0.00597 0.00000 0.01373 0.01552 1.33862 A5 1.87526 -0.00196 0.00000 -0.00760 -0.00474 1.87052 A6 1.98788 -0.00043 0.00000 -0.00392 -0.00481 1.98307 A7 2.16580 0.00007 0.00000 -0.02556 -0.02487 2.14094 A8 2.04415 0.00104 0.00000 0.02580 0.02530 2.06945 A9 2.04483 -0.00094 0.00000 0.00595 0.00538 2.05021 A10 2.13335 -0.00091 0.00000 -0.01697 -0.01677 2.11657 A11 2.05334 0.00019 0.00000 0.01221 0.01197 2.06531 A12 2.06360 0.00079 0.00000 0.00418 0.00416 2.06777 A13 1.82009 0.00027 0.00000 -0.01546 -0.01634 1.80375 A14 2.05846 0.00042 0.00000 0.01180 0.01125 2.06971 A15 2.10250 -0.00051 0.00000 0.00069 0.00021 2.10270 A16 1.81233 -0.00078 0.00000 -0.04002 -0.03924 1.77309 A17 1.58292 -0.00047 0.00000 0.00075 0.00066 1.58357 A18 1.97598 0.00061 0.00000 0.01862 0.01820 1.99419 A19 1.89510 0.00343 0.00000 0.00606 0.00154 1.89664 A20 1.87910 -0.00259 0.00000 -0.01232 -0.00981 1.86929 A21 1.58936 0.00036 0.00000 -0.02516 -0.02389 1.56547 A22 2.08124 -0.00382 0.00000 -0.04491 -0.04528 2.03596 A23 1.99815 0.00145 0.00000 0.03191 0.03242 2.03057 A24 1.95072 0.00210 0.00000 0.04398 0.04359 1.99430 A25 1.93855 -0.00404 0.00000 -0.00811 -0.00966 1.92889 A26 1.60849 0.00171 0.00000 -0.01873 -0.01812 1.59037 A27 1.47357 0.00587 0.00000 0.03697 0.03760 1.51117 A28 2.10372 -0.00195 0.00000 0.01156 0.01195 2.11567 A29 2.07430 0.00225 0.00000 0.00946 0.00907 2.08337 A30 2.04641 -0.00151 0.00000 -0.02613 -0.02605 2.02035 A31 1.30922 -0.00636 0.00000 0.05053 0.04999 1.35921 A32 0.44631 0.00017 0.00000 -0.03805 -0.03739 0.40893 D1 -0.86957 -0.00277 0.00000 -0.06341 -0.06229 -0.93186 D2 2.01040 -0.00212 0.00000 -0.03403 -0.03332 1.97708 D3 0.54464 0.00434 0.00000 -0.04202 -0.04188 0.50276 D4 -2.85857 0.00498 0.00000 -0.01265 -0.01291 -2.87148 D5 -2.93820 0.00074 0.00000 -0.07241 -0.07214 -3.01033 D6 -0.05822 0.00138 0.00000 -0.04303 -0.04317 -0.10139 D7 0.61640 0.00483 0.00000 0.15007 0.15026 0.76666 D8 2.78083 0.00226 0.00000 0.15129 0.15204 2.93287 D9 -1.45727 0.00055 0.00000 0.12644 0.12696 -1.33031 D10 -1.51525 0.00335 0.00000 0.17360 0.17215 -1.34310 D11 0.64918 0.00078 0.00000 0.17481 0.17393 0.82310 D12 2.69426 -0.00093 0.00000 0.14996 0.14885 2.84311 D13 2.83044 0.00208 0.00000 0.17332 0.17284 3.00328 D14 -1.28831 -0.00049 0.00000 0.17454 0.17461 -1.11370 D15 0.75677 -0.00220 0.00000 0.14969 0.14954 0.90631 D16 -1.19404 -0.00160 0.00000 -0.00124 -0.00285 -1.19689 D17 2.27118 0.00200 0.00000 0.02348 0.02113 2.29232 D18 0.01163 0.00072 0.00000 -0.03609 -0.03648 -0.02485 D19 2.87547 0.00114 0.00000 -0.03762 -0.03829 2.83718 D20 -2.86825 -0.00020 0.00000 -0.06820 -0.06795 -2.93620 D21 -0.00441 0.00022 0.00000 -0.06973 -0.06976 -0.07417 D22 1.02342 0.00004 0.00000 0.01610 0.01521 1.03863 D23 3.02153 -0.00053 0.00000 -0.03843 -0.03907 2.98247 D24 -0.71238 0.00062 0.00000 0.02481 0.02473 -0.68766 D25 -1.83886 -0.00030 0.00000 0.01644 0.01584 -1.82301 D26 0.15925 -0.00086 0.00000 -0.03808 -0.03843 0.12082 D27 2.70852 0.00029 0.00000 0.02516 0.02536 2.73388 D28 -1.00554 0.00186 0.00000 0.07292 0.07389 -0.93165 D29 1.27021 -0.00242 0.00000 0.01146 0.01163 1.28184 D30 -3.03592 -0.00047 0.00000 0.04727 0.04803 -2.98789 D31 3.11164 0.00163 0.00000 0.08579 0.08595 -3.08559 D32 -0.89580 -0.00265 0.00000 0.02432 0.02369 -0.87210 D33 1.08126 -0.00071 0.00000 0.06013 0.06009 1.14135 D34 1.11949 0.00123 0.00000 0.07122 0.07159 1.19108 D35 -2.88794 -0.00305 0.00000 0.00975 0.00932 -2.87862 D36 -0.91088 -0.00111 0.00000 0.04556 0.04572 -0.86516 D37 0.20700 -0.00380 0.00000 -0.12811 -0.12750 0.07950 D38 -1.64150 -0.00198 0.00000 -0.10459 -0.10377 -1.74527 D39 1.87140 0.00198 0.00000 -0.08352 -0.08308 1.78832 D40 -1.95233 -0.00032 0.00000 -0.08155 -0.08220 -2.03453 D41 2.48235 0.00150 0.00000 -0.05804 -0.05846 2.42389 D42 -0.28793 0.00546 0.00000 -0.03697 -0.03778 -0.32571 D43 1.95331 -0.00098 0.00000 -0.14108 -0.14127 1.81204 D44 0.10481 0.00084 0.00000 -0.11757 -0.11754 -0.01273 D45 -2.66547 0.00480 0.00000 -0.09650 -0.09685 -2.76233 D46 0.94098 0.00332 0.00000 0.02613 0.02689 0.96786 D47 -2.94562 0.00379 0.00000 0.08063 0.08129 -2.86433 D48 -3.04339 0.00514 0.00000 0.09642 0.09792 -2.94548 Item Value Threshold Converged? Maximum Force 0.012609 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.251858 0.001800 NO RMS Displacement 0.066030 0.001200 NO Predicted change in Energy=-3.935014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559265 -0.422334 -0.367183 2 6 0 0.760317 0.696117 -0.293346 3 6 0 -0.616755 0.624887 -0.221033 4 6 0 -1.273306 -0.587670 -0.248293 5 6 0 -0.489071 -1.607422 1.439259 6 6 0 0.895689 -1.604337 1.355991 7 1 0 1.223906 -1.348752 -0.814972 8 1 0 2.626170 -0.338387 -0.301538 9 1 0 1.220033 1.642709 -0.074071 10 1 0 -1.155101 1.491334 0.115747 11 1 0 -2.327059 -0.606284 -0.041198 12 1 0 -0.935728 -1.378048 -0.900111 13 1 0 -0.920570 -1.152460 2.312136 14 1 0 -0.984725 -2.507176 1.118693 15 1 0 1.433806 -2.463034 1.000938 16 1 0 1.451888 -0.926326 1.954743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376482 0.000000 3 C 2.419317 1.380808 0.000000 4 C 2.839882 2.405361 1.379165 0.000000 5 C 2.977137 3.141525 2.784973 2.121968 0.000000 6 C 2.192440 2.833854 3.121527 2.883033 1.387264 7 H 1.082234 2.160670 2.763340 2.671411 2.843019 8 H 1.072214 2.133465 3.383924 3.907799 3.787552 9 H 2.113148 1.074922 2.105077 3.349878 3.971719 10 H 3.356059 2.113896 1.074229 2.113943 3.434759 11 H 3.904308 3.360315 2.115008 1.074072 2.563636 12 H 2.724407 2.747161 2.138841 1.078667 2.392649 13 H 3.723093 3.609870 3.109375 2.645602 1.074754 14 H 3.609194 3.911536 3.426381 2.374117 1.076101 15 H 2.460071 3.479797 3.902981 3.522218 2.149802 16 H 2.378419 2.857358 3.379281 3.520616 2.120598 6 7 8 9 10 6 C 0.000000 7 H 2.210459 0.000000 8 H 2.710092 1.802996 0.000000 9 H 3.562805 3.081848 2.440021 0.000000 10 H 3.914988 3.819948 4.221377 2.387511 0.000000 11 H 3.651623 3.709358 4.967296 4.200108 2.407928 12 H 2.914668 2.161510 3.758498 3.801923 3.051794 13 H 2.101715 3.796856 4.480333 4.253133 3.445110 14 H 2.099378 3.155798 4.445140 4.848215 4.125896 15 H 1.073775 2.140843 2.762662 4.249525 4.808641 16 H 1.061867 2.811004 2.610636 3.281734 4.002921 11 12 13 14 15 11 H 0.000000 12 H 1.808080 0.000000 13 H 2.795478 3.220195 0.000000 14 H 2.600115 2.313634 1.806565 0.000000 15 H 4.321767 3.225813 2.996653 2.421798 0.000000 16 H 4.285632 3.748994 2.409859 3.022441 1.808741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613466 1.379015 0.446791 2 6 0 1.398142 0.504273 -0.270016 3 6 0 1.191167 -0.860910 -0.261796 4 6 0 0.190637 -1.428730 0.498871 5 6 0 -1.572530 -0.517470 -0.251860 6 6 0 -1.412676 0.859935 -0.210551 7 1 0 0.117912 1.096787 1.366576 8 1 0 0.723790 2.438660 0.325862 9 1 0 2.056414 0.901443 -1.021276 10 1 0 1.637688 -1.448971 -1.042033 11 1 0 -0.030133 -2.470953 0.362260 12 1 0 -0.022001 -1.056726 1.488781 13 1 0 -1.766900 -0.951561 -1.215645 14 1 0 -2.135556 -0.957200 0.552896 15 1 0 -1.842085 1.446602 0.579652 16 1 0 -1.188365 1.385239 -1.105706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4801297 3.6794747 2.3640576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.1710880719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997572 -0.005255 -0.000899 -0.069436 Ang= -7.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. 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) = -231.595770356 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011025106 -0.022414318 0.001509114 2 6 0.000202213 0.004441493 -0.000451737 3 6 0.003336087 0.002517910 0.003306068 4 6 -0.001215542 -0.008668528 0.011048790 5 6 0.000194421 -0.012715259 -0.008181708 6 6 0.010870109 0.011015897 -0.006733664 7 1 0.002252677 0.014760676 -0.009385104 8 1 0.001112617 0.001271114 0.002128821 9 1 0.001563794 -0.000418530 -0.000914295 10 1 -0.000159283 0.000947780 -0.002260662 11 1 -0.000998592 -0.000778038 -0.001744380 12 1 -0.000085269 0.003156006 0.003625523 13 1 -0.007123241 0.010522386 -0.010172521 14 1 -0.001216652 -0.001295812 0.004738134 15 1 -0.001438642 0.000551138 0.000779711 16 1 0.003730410 -0.002893915 0.012707912 ------------------------------------------------------------------- Cartesian Forces: Max 0.022414318 RMS 0.006800409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010612788 RMS 0.002999350 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03696 0.00178 0.00999 0.01456 0.01709 Eigenvalues --- 0.02213 0.02490 0.02608 0.03529 0.03722 Eigenvalues --- 0.04302 0.04574 0.05122 0.06302 0.06600 Eigenvalues --- 0.07133 0.07583 0.08264 0.11476 0.12830 Eigenvalues --- 0.14033 0.14474 0.16423 0.17576 0.20454 Eigenvalues --- 0.23523 0.25897 0.32002 0.33436 0.33828 Eigenvalues --- 0.33944 0.35610 0.36019 0.36151 0.36286 Eigenvalues --- 0.36729 0.37133 0.38980 0.54012 0.56277 Eigenvalues --- 0.61759 0.721981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D47 D41 D27 D24 1 0.49258 0.29683 0.26546 0.25537 0.23531 R2 D40 D3 A17 D4 1 0.23191 0.21081 -0.17379 -0.16352 -0.15922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02423 -0.06304 -0.00551 -0.03696 2 R2 -0.42189 0.23191 0.00019 0.00178 3 R3 0.00147 -0.00746 -0.00069 0.00999 4 R4 0.00338 0.00717 0.00083 0.01456 5 R5 -0.02696 0.02294 -0.00003 0.01709 6 R6 0.00131 0.00072 -0.00019 0.02213 7 R7 0.01198 -0.09821 -0.00087 0.02490 8 R8 0.00137 0.00252 0.00034 0.02608 9 R9 -0.45259 0.49258 0.00121 0.03529 10 R10 0.00371 -0.00299 0.00052 0.03722 11 R11 0.00271 -0.03276 -0.00105 0.04302 12 R12 0.03549 -0.11989 -0.00138 0.04574 13 R13 -0.00384 -0.00532 0.00249 0.05122 14 R14 0.00207 -0.00259 -0.00115 0.06302 15 R15 0.00194 0.00919 0.00171 0.06600 16 R16 0.00333 0.03607 0.00169 0.07133 17 R17 -0.05086 -0.11930 0.00104 0.07583 18 A1 -0.01113 -0.02375 0.00311 0.08264 19 A2 0.01177 0.05366 -0.00320 0.11476 20 A3 -0.02435 0.01597 0.00135 0.12830 21 A4 0.06723 -0.07933 -0.00132 0.14033 22 A5 0.02646 -0.02591 0.00393 0.14474 23 A6 -0.01291 -0.02377 -0.00497 0.16423 24 A7 0.02154 0.02602 0.00580 0.17576 25 A8 -0.01258 -0.00322 -0.00065 0.20454 26 A9 -0.00611 -0.01938 -0.00122 0.23523 27 A10 0.01010 0.04630 -0.00164 0.25897 28 A11 0.00102 -0.03250 -0.00790 0.32002 29 A12 -0.00681 -0.01737 -0.00937 0.33436 30 A13 0.03113 -0.10743 -0.00441 0.33828 31 A14 -0.02164 0.03316 0.00023 0.33944 32 A15 -0.01592 0.09313 -0.00332 0.35610 33 A16 -0.01621 0.06994 0.00272 0.36019 34 A17 0.06661 -0.16352 0.00155 0.36151 35 A18 -0.00298 -0.02449 0.00116 0.36286 36 A19 0.04696 0.01167 0.00065 0.36729 37 A20 0.03257 -0.14438 0.00232 0.37133 38 A21 -0.01995 -0.04610 0.00470 0.38980 39 A22 -0.02205 0.01176 0.01279 0.54012 40 A23 -0.02013 0.05940 0.01188 0.56277 41 A24 -0.00075 0.05684 -0.00363 0.61759 42 A25 0.04124 -0.01862 0.01348 0.72198 43 A26 -0.00452 -0.04500 0.000001000.00000 44 A27 0.04177 -0.07317 0.000001000.00000 45 A28 -0.02166 0.03097 0.000001000.00000 46 A29 -0.01608 0.02109 0.000001000.00000 47 A30 0.00918 -0.00197 0.000001000.00000 48 A31 -0.05548 0.00793 0.000001000.00000 49 A32 -0.08742 0.11271 0.000001000.00000 50 D1 0.06590 -0.07201 0.000001000.00000 51 D2 0.07936 -0.05743 0.000001000.00000 52 D3 0.14103 -0.17379 0.000001000.00000 53 D4 0.15450 -0.15922 0.000001000.00000 54 D5 0.05470 -0.02850 0.000001000.00000 55 D6 0.06817 -0.01393 0.000001000.00000 56 D7 0.02089 -0.02510 0.000001000.00000 57 D8 0.00632 -0.01703 0.000001000.00000 58 D9 0.01548 -0.01593 0.000001000.00000 59 D10 -0.00103 -0.07430 0.000001000.00000 60 D11 -0.01560 -0.06624 0.000001000.00000 61 D12 -0.00644 -0.06514 0.000001000.00000 62 D13 0.00000 -0.03364 0.000001000.00000 63 D14 -0.01457 -0.02557 0.000001000.00000 64 D15 -0.00541 -0.02448 0.000001000.00000 65 D16 -0.04701 0.09910 0.000001000.00000 66 D17 0.03647 -0.04323 0.000001000.00000 67 D18 -0.00042 -0.00378 0.000001000.00000 68 D19 0.01604 -0.02148 0.000001000.00000 69 D20 -0.01288 -0.02015 0.000001000.00000 70 D21 0.00358 -0.03785 0.000001000.00000 71 D22 -0.08396 0.00091 0.000001000.00000 72 D23 -0.09294 0.02971 0.000001000.00000 73 D24 -0.17877 0.23531 0.000001000.00000 74 D25 -0.10166 0.02097 0.000001000.00000 75 D26 -0.11064 0.04977 0.000001000.00000 76 D27 -0.19647 0.25537 0.000001000.00000 77 D28 0.12181 -0.02609 0.000001000.00000 78 D29 0.14580 -0.09836 0.000001000.00000 79 D30 0.14282 -0.07415 0.000001000.00000 80 D31 0.13998 -0.04882 0.000001000.00000 81 D32 0.16396 -0.12108 0.000001000.00000 82 D33 0.16099 -0.09687 0.000001000.00000 83 D34 0.12935 0.00663 0.000001000.00000 84 D35 0.15334 -0.06564 0.000001000.00000 85 D36 0.15036 -0.04142 0.000001000.00000 86 D37 -0.07951 0.03785 0.000001000.00000 87 D38 -0.09172 0.09250 0.000001000.00000 88 D39 -0.00969 -0.05443 0.000001000.00000 89 D40 -0.14418 0.21081 0.000001000.00000 90 D41 -0.15639 0.26546 0.000001000.00000 91 D42 -0.07436 0.11852 0.000001000.00000 92 D43 -0.08569 0.01446 0.000001000.00000 93 D44 -0.09790 0.06911 0.000001000.00000 94 D45 -0.01587 -0.07782 0.000001000.00000 95 D46 -0.17170 0.10301 0.000001000.00000 96 D47 -0.23646 0.29683 0.000001000.00000 97 D48 -0.20686 0.12579 0.000001000.00000 RFO step: Lambda0=8.040424789D-04 Lambda=-2.61246627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01935579 RMS(Int)= 0.00085484 Iteration 2 RMS(Cart)= 0.00050861 RMS(Int)= 0.00033743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00033742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60117 0.00249 0.00000 0.00587 0.00587 2.60704 R2 4.14311 -0.00186 0.00000 -0.01309 -0.01248 4.13063 R3 2.04513 -0.01036 0.00000 -0.02784 -0.02755 2.01758 R4 2.02619 0.00134 0.00000 0.00551 0.00551 2.03171 R5 2.60935 0.00079 0.00000 0.00867 0.00857 2.61792 R6 2.03131 0.00011 0.00000 -0.00027 -0.00027 2.03104 R7 2.60624 0.00504 0.00000 0.00102 0.00091 2.60716 R8 2.03000 0.00014 0.00000 0.00050 0.00050 2.03050 R9 4.00994 -0.01061 0.00000 0.05863 0.05883 4.06877 R10 2.02970 0.00066 0.00000 0.00009 0.00009 2.02980 R11 2.03839 -0.00453 0.00000 -0.01402 -0.01402 2.02437 R12 2.62155 0.00859 0.00000 -0.00732 -0.00747 2.61408 R13 2.03099 -0.00166 0.00000 0.00511 0.00561 2.03660 R14 2.03354 0.00023 0.00000 -0.00008 -0.00008 2.03346 R15 2.02914 -0.00142 0.00000 -0.00269 -0.00269 2.02646 R16 2.00664 0.00727 0.00000 0.02535 0.02535 2.03199 R17 7.17502 0.00073 0.00000 -0.02973 -0.03029 7.14473 A1 1.79284 -0.00049 0.00000 -0.00563 -0.00563 1.78721 A2 2.13873 0.00081 0.00000 0.01807 0.01786 2.15659 A3 2.10674 -0.00126 0.00000 -0.00730 -0.00740 2.09934 A4 1.33862 0.00594 0.00000 0.00255 0.00312 1.34175 A5 1.87052 -0.00201 0.00000 -0.01059 -0.01096 1.85956 A6 1.98307 -0.00048 0.00000 -0.00423 -0.00422 1.97885 A7 2.14094 0.00057 0.00000 0.00222 0.00210 2.14304 A8 2.06945 -0.00147 0.00000 -0.00943 -0.00939 2.06006 A9 2.05021 0.00086 0.00000 0.00336 0.00330 2.05351 A10 2.11657 -0.00069 0.00000 0.01020 0.01001 2.12658 A11 2.06531 0.00019 0.00000 -0.00750 -0.00733 2.05798 A12 2.06777 0.00061 0.00000 -0.00294 -0.00291 2.06486 A13 1.80375 -0.00003 0.00000 -0.02327 -0.02307 1.78068 A14 2.06971 0.00099 0.00000 0.01018 0.01034 2.08004 A15 2.10270 -0.00094 0.00000 0.00256 0.00193 2.10463 A16 1.77309 0.00137 0.00000 0.02580 0.02557 1.79866 A17 1.58357 -0.00141 0.00000 -0.02275 -0.02266 1.56092 A18 1.99419 -0.00009 0.00000 -0.00258 -0.00242 1.99176 A19 1.89664 0.00428 0.00000 0.00989 0.00991 1.90655 A20 1.86929 -0.00484 0.00000 -0.05499 -0.05579 1.81350 A21 1.56547 0.00129 0.00000 0.01244 0.01188 1.57735 A22 2.03596 -0.00139 0.00000 0.00998 0.01067 2.04663 A23 2.03057 0.00066 0.00000 0.01949 0.01913 2.04971 A24 1.99430 0.00043 0.00000 -0.00617 -0.00680 1.98750 A25 1.92889 -0.00411 0.00000 -0.00087 -0.00135 1.92755 A26 1.59037 0.00245 0.00000 0.00550 0.00574 1.59611 A27 1.51117 0.00611 0.00000 0.00279 0.00284 1.51401 A28 2.11567 -0.00158 0.00000 0.00770 0.00762 2.12328 A29 2.08337 0.00028 0.00000 -0.02405 -0.02392 2.05945 A30 2.02035 -0.00020 0.00000 0.01444 0.01442 2.03477 A31 1.35921 -0.00301 0.00000 -0.01206 -0.01225 1.34695 A32 0.40893 0.00297 0.00000 0.02790 0.02805 0.43698 D1 -0.93186 -0.00182 0.00000 -0.02131 -0.02161 -0.95348 D2 1.97708 -0.00192 0.00000 -0.04048 -0.04061 1.93647 D3 0.50276 0.00508 0.00000 -0.01918 -0.01895 0.48380 D4 -2.87148 0.00499 0.00000 -0.03835 -0.03795 -2.90943 D5 -3.01033 0.00194 0.00000 0.00133 0.00126 -3.00907 D6 -0.10139 0.00184 0.00000 -0.01784 -0.01774 -0.11913 D7 0.76666 0.00347 0.00000 0.00745 0.00755 0.77421 D8 2.93287 0.00173 0.00000 0.01826 0.01826 2.95113 D9 -1.33031 0.00135 0.00000 0.03239 0.03238 -1.29793 D10 -1.34310 0.00184 0.00000 -0.01236 -0.01207 -1.35517 D11 0.82310 0.00010 0.00000 -0.00154 -0.00135 0.82175 D12 2.84311 -0.00028 0.00000 0.01259 0.01277 2.85588 D13 3.00328 0.00064 0.00000 -0.00994 -0.00984 2.99344 D14 -1.11370 -0.00110 0.00000 0.00088 0.00087 -1.11283 D15 0.90631 -0.00148 0.00000 0.01501 0.01499 0.92130 D16 -1.19689 -0.00017 0.00000 0.01865 0.01875 -1.17814 D17 2.29232 0.00296 0.00000 0.00048 0.00080 2.29312 D18 -0.02485 0.00099 0.00000 0.00822 0.00843 -0.01642 D19 2.83718 0.00157 0.00000 0.00668 0.00693 2.84411 D20 -2.93620 0.00137 0.00000 0.02880 0.02895 -2.90725 D21 -0.07417 0.00196 0.00000 0.02725 0.02746 -0.04672 D22 1.03863 -0.00111 0.00000 -0.01533 -0.01493 1.02370 D23 2.98247 0.00101 0.00000 0.00542 0.00560 2.98806 D24 -0.68766 0.00092 0.00000 0.02600 0.02613 -0.66153 D25 -1.82301 -0.00163 0.00000 -0.01308 -0.01275 -1.83577 D26 0.12082 0.00050 0.00000 0.00767 0.00778 0.12860 D27 2.73388 0.00040 0.00000 0.02825 0.02831 2.76219 D28 -0.93165 0.00249 0.00000 0.00822 0.00772 -0.92393 D29 1.28184 0.00034 0.00000 -0.00904 -0.00859 1.27325 D30 -2.98789 0.00055 0.00000 -0.01905 -0.01934 -3.00723 D31 -3.08559 0.00084 0.00000 -0.00448 -0.00483 -3.09042 D32 -0.87210 -0.00131 0.00000 -0.02175 -0.02114 -0.89324 D33 1.14135 -0.00110 0.00000 -0.03175 -0.03189 1.10946 D34 1.19108 0.00111 0.00000 0.00063 0.00051 1.19159 D35 -2.87862 -0.00104 0.00000 -0.01664 -0.01580 -2.89442 D36 -0.86516 -0.00083 0.00000 -0.02664 -0.02655 -0.89171 D37 0.07950 -0.00291 0.00000 -0.00274 -0.00280 0.07670 D38 -1.74527 -0.00225 0.00000 -0.01339 -0.01341 -1.75869 D39 1.78832 0.00221 0.00000 -0.01079 -0.01091 1.77741 D40 -2.03453 0.00106 0.00000 0.05499 0.05546 -1.97907 D41 2.42389 0.00173 0.00000 0.04434 0.04484 2.46873 D42 -0.32571 0.00619 0.00000 0.04693 0.04735 -0.27836 D43 1.81204 0.00129 0.00000 0.02587 0.02561 1.83765 D44 -0.01273 0.00196 0.00000 0.01522 0.01500 0.00227 D45 -2.76233 0.00642 0.00000 0.01781 0.01750 -2.74482 D46 0.96786 0.00301 0.00000 0.02539 0.02411 0.99198 D47 -2.86433 0.00289 0.00000 0.06395 0.06294 -2.80138 D48 -2.94548 0.00569 0.00000 0.05348 0.05353 -2.89195 Item Value Threshold Converged? Maximum Force 0.010613 0.000450 NO RMS Force 0.002999 0.000300 NO Maximum Displacement 0.083984 0.001800 NO RMS Displacement 0.019337 0.001200 NO Predicted change in Energy=-9.272864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557494 -0.431165 -0.375923 2 6 0 0.757864 0.689436 -0.285916 3 6 0 -0.624303 0.621531 -0.221300 4 6 0 -1.296648 -0.582504 -0.262278 5 6 0 -0.470959 -1.615437 1.436878 6 6 0 0.909422 -1.609839 1.347040 7 1 0 1.238789 -1.349861 -0.816738 8 1 0 2.626315 -0.341947 -0.301276 9 1 0 1.224009 1.623340 -0.029629 10 1 0 -1.155043 1.490032 0.123022 11 1 0 -2.352711 -0.599471 -0.066879 12 1 0 -0.956027 -1.375720 -0.896595 13 1 0 -0.912619 -1.115736 2.283472 14 1 0 -0.983087 -2.516332 1.147016 15 1 0 1.454327 -2.466037 1.000708 16 1 0 1.451934 -0.907474 1.954160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379585 0.000000 3 C 2.427409 1.385342 0.000000 4 C 2.860410 2.416487 1.379647 0.000000 5 C 2.967048 3.128972 2.788744 2.153102 0.000000 6 C 2.185834 2.824213 3.129059 2.917545 1.383313 7 H 1.067658 2.161432 2.777056 2.706419 2.841224 8 H 1.075132 2.134267 3.391342 3.930525 3.773071 9 H 2.110005 1.074780 2.111070 3.357616 3.938684 10 H 3.361220 2.113622 1.074494 2.112797 3.440658 11 H 3.926008 3.374157 2.121812 1.074122 2.614281 12 H 2.735155 2.752312 2.134262 1.071248 2.395382 13 H 3.693573 3.556813 3.061879 2.629194 1.077722 14 H 3.622405 3.919331 3.441976 2.413322 1.076061 15 H 2.458955 3.478142 3.917535 3.565207 2.149533 16 H 2.380609 2.837216 3.373609 3.545830 2.113365 6 7 8 9 10 6 C 0.000000 7 H 2.204088 0.000000 8 H 2.696705 1.790759 0.000000 9 H 3.528119 3.075659 2.429528 0.000000 10 H 3.920387 3.831262 4.223132 2.387669 0.000000 11 H 3.696150 3.744896 4.991189 4.211319 2.415883 12 H 2.927218 2.196420 3.775747 3.807696 3.048239 13 H 2.107339 3.780829 4.450138 4.173506 3.393573 14 H 2.107921 3.186489 4.455702 4.836595 4.138730 15 H 1.072354 2.143692 2.753267 4.223464 4.819712 16 H 1.075282 2.814074 2.604992 3.223722 3.987158 11 12 13 14 15 11 H 0.000000 12 H 1.800477 0.000000 13 H 2.804379 3.190972 0.000000 14 H 2.650239 2.340529 1.805039 0.000000 15 H 4.372340 3.255512 3.011848 2.442319 0.000000 16 H 4.319119 3.760895 2.396442 3.028074 1.827073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522343 1.412813 0.459686 2 6 0 1.354265 0.591180 -0.272489 3 6 0 1.242040 -0.789583 -0.264056 4 6 0 0.293561 -1.438154 0.499600 5 6 0 -1.540061 -0.597508 -0.253387 6 6 0 -1.462616 0.782762 -0.204274 7 1 0 0.046770 1.113429 1.367482 8 1 0 0.563826 2.479460 0.331415 9 1 0 1.954639 1.038226 -1.043755 10 1 0 1.723495 -1.338212 -1.052563 11 1 0 0.148248 -2.494262 0.368224 12 1 0 0.043522 -1.080215 1.477829 13 1 0 -1.653571 -1.051364 -1.224270 14 1 0 -2.094530 -1.091073 0.525628 15 1 0 -1.932824 1.345318 0.578272 16 1 0 -1.256762 1.309639 -1.118744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4279718 3.6864925 2.3572123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.8153174451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.002219 0.000003 -0.030986 Ang= -3.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.596819938 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006913963 -0.007030655 0.005222447 2 6 0.002207840 -0.002327708 -0.001100720 3 6 0.001811306 0.000275953 0.003979301 4 6 0.002301818 -0.002082718 0.009283848 5 6 -0.003205814 -0.011907194 -0.002034109 6 6 0.010105944 0.018041619 0.003547433 7 1 -0.002548522 0.006417285 -0.014207456 8 1 -0.000823612 0.001251566 0.002202229 9 1 0.000730421 0.000311384 -0.002265956 10 1 -0.000320099 0.000801280 -0.002030062 11 1 -0.000391950 -0.000183989 -0.000037659 12 1 0.001748741 -0.000584076 0.000114371 13 1 -0.004214920 0.007566541 -0.011103875 14 1 -0.000525217 -0.000559585 0.002377611 15 1 -0.000773615 0.000087572 0.000709031 16 1 0.000811643 -0.010077277 0.005343567 ------------------------------------------------------------------- Cartesian Forces: Max 0.018041619 RMS 0.005505155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008985573 RMS 0.002407687 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02187 0.00356 0.00519 0.01336 0.01708 Eigenvalues --- 0.02202 0.02471 0.02656 0.03702 0.03948 Eigenvalues --- 0.04430 0.04875 0.05052 0.06338 0.06536 Eigenvalues --- 0.07059 0.07622 0.08052 0.11324 0.13041 Eigenvalues --- 0.13957 0.14228 0.16318 0.17411 0.20502 Eigenvalues --- 0.23569 0.26085 0.32518 0.33095 0.33826 Eigenvalues --- 0.34020 0.35627 0.36019 0.36147 0.36377 Eigenvalues --- 0.36741 0.37131 0.39147 0.53166 0.55876 Eigenvalues --- 0.61787 0.717521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D41 D47 R2 D27 1 0.37927 0.31499 0.30848 0.25105 0.23873 D24 D40 D48 D38 D29 1 0.22568 0.21981 0.20868 0.15785 -0.15655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02348 -0.09370 0.00036 -0.02187 2 R2 -0.42751 0.25105 -0.00199 0.00356 3 R3 0.00114 0.00773 0.00337 0.00519 4 R4 0.00305 -0.00003 0.00121 0.01336 5 R5 -0.02654 0.03608 -0.00014 0.01708 6 R6 0.00126 0.00036 -0.00052 0.02202 7 R7 0.01258 -0.09466 -0.00120 0.02471 8 R8 0.00129 0.00141 0.00060 0.02656 9 R9 -0.45896 0.37927 0.00080 0.03702 10 R10 0.00362 0.00042 -0.00120 0.03948 11 R11 0.00327 -0.01813 0.00087 0.04430 12 R12 0.03669 -0.07922 -0.00229 0.04875 13 R13 -0.00641 -0.02187 0.00077 0.05052 14 R14 0.00199 -0.00402 -0.00072 0.06338 15 R15 0.00197 0.00313 -0.00158 0.06536 16 R16 0.00206 -0.02918 -0.00145 0.07059 17 R17 -0.04807 -0.08198 0.00073 0.07622 18 A1 -0.01178 -0.01268 -0.00303 0.08052 19 A2 0.01319 0.01192 -0.00335 0.11324 20 A3 -0.02367 0.00190 -0.00461 0.13041 21 A4 0.06279 -0.01984 -0.00264 0.13957 22 A5 0.02890 -0.05784 0.00179 0.14228 23 A6 -0.01288 0.01756 -0.00281 0.16318 24 A7 0.02202 0.00827 0.00593 0.17411 25 A8 -0.01234 0.01185 0.00081 0.20502 26 A9 -0.00654 -0.01834 -0.00010 0.23569 27 A10 0.01135 0.00867 -0.00091 0.26085 28 A11 0.00014 -0.01360 0.00311 0.32518 29 A12 -0.00743 0.00228 -0.00325 0.33095 30 A13 0.02940 -0.08072 -0.00049 0.33826 31 A14 -0.02235 0.01831 -0.00168 0.34020 32 A15 -0.01258 0.07527 -0.00299 0.35627 33 A16 -0.01624 0.01137 0.00398 0.36019 34 A17 0.06767 -0.11849 0.00150 0.36147 35 A18 -0.00327 -0.00124 0.00022 0.36377 36 A19 0.04622 -0.00456 0.00038 0.36741 37 A20 0.04103 -0.12023 0.00093 0.37131 38 A21 -0.02051 -0.04241 -0.00200 0.39147 39 A22 -0.02729 0.00532 0.01320 0.53166 40 A23 -0.02028 0.04026 0.00801 0.55876 41 A24 0.00315 0.06789 -0.00687 0.61787 42 A25 0.04421 -0.04064 0.00958 0.71752 43 A26 -0.00811 -0.05155 0.000001000.00000 44 A27 0.04303 -0.06331 0.000001000.00000 45 A28 -0.02124 0.00331 0.000001000.00000 46 A29 -0.01621 0.07439 0.000001000.00000 47 A30 0.00843 -0.01968 0.000001000.00000 48 A31 -0.05340 -0.02459 0.000001000.00000 49 A32 -0.09245 0.12929 0.000001000.00000 50 D1 0.06869 -0.07074 0.000001000.00000 51 D2 0.08215 -0.06508 0.000001000.00000 52 D3 0.13872 -0.10123 0.000001000.00000 53 D4 0.15218 -0.09557 0.000001000.00000 54 D5 0.05387 0.01233 0.000001000.00000 55 D6 0.06732 0.01800 0.000001000.00000 56 D7 0.01942 -0.02125 0.000001000.00000 57 D8 0.00490 -0.05363 0.000001000.00000 58 D9 0.01376 -0.07070 0.000001000.00000 59 D10 -0.00296 -0.03305 0.000001000.00000 60 D11 -0.01748 -0.06543 0.000001000.00000 61 D12 -0.00862 -0.08250 0.000001000.00000 62 D13 0.00015 -0.05486 0.000001000.00000 63 D14 -0.01437 -0.08724 0.000001000.00000 64 D15 -0.00551 -0.10432 0.000001000.00000 65 D16 -0.04733 0.06037 0.000001000.00000 66 D17 0.03472 -0.04344 0.000001000.00000 67 D18 -0.00084 -0.01168 0.000001000.00000 68 D19 0.01439 -0.02224 0.000001000.00000 69 D20 -0.01344 -0.02140 0.000001000.00000 70 D21 0.00180 -0.03196 0.000001000.00000 71 D22 -0.08303 0.05529 0.000001000.00000 72 D23 -0.09305 0.02185 0.000001000.00000 73 D24 -0.17859 0.22568 0.000001000.00000 74 D25 -0.09951 0.06834 0.000001000.00000 75 D26 -0.10953 0.03491 0.000001000.00000 76 D27 -0.19506 0.23873 0.000001000.00000 77 D28 0.12142 -0.08704 0.000001000.00000 78 D29 0.13957 -0.15655 0.000001000.00000 79 D30 0.14216 -0.11240 0.000001000.00000 80 D31 0.14041 -0.07775 0.000001000.00000 81 D32 0.15856 -0.14726 0.000001000.00000 82 D33 0.16115 -0.10311 0.000001000.00000 83 D34 0.12838 -0.04786 0.000001000.00000 84 D35 0.14653 -0.11737 0.000001000.00000 85 D36 0.14912 -0.07322 0.000001000.00000 86 D37 -0.07874 0.06267 0.000001000.00000 87 D38 -0.08916 0.15785 0.000001000.00000 88 D39 -0.00774 -0.00503 0.000001000.00000 89 D40 -0.14962 0.21981 0.000001000.00000 90 D41 -0.16005 0.31499 0.000001000.00000 91 D42 -0.07862 0.15211 0.000001000.00000 92 D43 -0.08536 0.02675 0.000001000.00000 93 D44 -0.09578 0.12193 0.000001000.00000 94 D45 -0.01436 -0.04095 0.000001000.00000 95 D46 -0.16229 0.13148 0.000001000.00000 96 D47 -0.23263 0.30848 0.000001000.00000 97 D48 -0.20545 0.20868 0.000001000.00000 RFO step: Lambda0=6.054816465D-06 Lambda=-3.71676625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04027787 RMS(Int)= 0.00162107 Iteration 2 RMS(Cart)= 0.00145148 RMS(Int)= 0.00059400 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00059400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60704 -0.00389 0.00000 -0.00659 -0.00632 2.60072 R2 4.13063 0.00173 0.00000 -0.06692 -0.06653 4.06410 R3 2.01758 -0.00016 0.00000 0.00231 0.00285 2.02043 R4 2.03171 -0.00056 0.00000 -0.00662 -0.00662 2.02509 R5 2.61792 -0.00148 0.00000 0.02920 0.02942 2.64733 R6 2.03104 0.00005 0.00000 -0.00069 -0.00069 2.03035 R7 2.60716 0.00042 0.00000 0.01562 0.01556 2.62272 R8 2.03050 0.00016 0.00000 -0.00064 -0.00064 2.02986 R9 4.06877 -0.00899 0.00000 -0.06969 -0.06967 3.99910 R10 2.02980 0.00038 0.00000 0.00106 0.00106 2.03086 R11 2.02437 0.00092 0.00000 0.02565 0.02565 2.05001 R12 2.61408 0.00688 0.00000 0.02709 0.02646 2.64054 R13 2.03660 -0.00408 0.00000 -0.01370 -0.01323 2.02337 R14 2.03346 0.00008 0.00000 -0.00351 -0.00351 2.02995 R15 2.02646 -0.00069 0.00000 -0.00748 -0.00748 2.01897 R16 2.03199 -0.00316 0.00000 -0.03212 -0.03212 1.99987 R17 7.14473 0.00055 0.00000 -0.08914 -0.08959 7.05514 A1 1.78721 0.00039 0.00000 0.01950 0.02056 1.80777 A2 2.15659 -0.00020 0.00000 -0.05519 -0.05608 2.10051 A3 2.09934 -0.00107 0.00000 0.00586 0.00585 2.10519 A4 1.34175 0.00525 0.00000 0.02854 0.03037 1.37211 A5 1.85956 -0.00200 0.00000 -0.02638 -0.02721 1.83235 A6 1.97885 0.00021 0.00000 0.04015 0.04050 2.01935 A7 2.14304 0.00034 0.00000 -0.03409 -0.03519 2.10785 A8 2.06006 -0.00025 0.00000 0.00639 0.00484 2.06490 A9 2.05351 0.00002 0.00000 0.00730 0.00578 2.05930 A10 2.12658 -0.00123 0.00000 -0.01697 -0.01716 2.10942 A11 2.05798 0.00075 0.00000 0.01178 0.01173 2.06971 A12 2.06486 0.00067 0.00000 0.01307 0.01295 2.07781 A13 1.78068 0.00197 0.00000 0.02080 0.02154 1.80222 A14 2.08004 0.00010 0.00000 -0.00628 -0.00618 2.07387 A15 2.10463 -0.00071 0.00000 -0.02959 -0.03093 2.07370 A16 1.79866 -0.00081 0.00000 -0.04285 -0.04317 1.75549 A17 1.56092 -0.00119 0.00000 0.05008 0.05076 1.61168 A18 1.99176 0.00054 0.00000 0.02256 0.02314 2.01491 A19 1.90655 0.00147 0.00000 -0.02169 -0.02222 1.88433 A20 1.81350 -0.00212 0.00000 -0.01032 -0.01090 1.80260 A21 1.57735 0.00131 0.00000 0.02911 0.02908 1.60643 A22 2.04663 -0.00198 0.00000 -0.00470 -0.00401 2.04262 A23 2.04971 0.00057 0.00000 0.03042 0.03063 2.08033 A24 1.98750 0.00125 0.00000 -0.02206 -0.02255 1.96495 A25 1.92755 -0.00388 0.00000 0.00522 0.00463 1.93218 A26 1.59611 0.00210 0.00000 0.04393 0.04414 1.64024 A27 1.51401 0.00547 0.00000 0.02730 0.02777 1.54178 A28 2.12328 -0.00193 0.00000 0.00506 0.00388 2.12716 A29 2.05945 0.00190 0.00000 -0.03576 -0.03628 2.02317 A30 2.03477 -0.00128 0.00000 0.00145 -0.00023 2.03454 A31 1.34695 -0.00306 0.00000 -0.00271 -0.00274 1.34421 A32 0.43698 0.00186 0.00000 0.03196 0.03342 0.47040 D1 -0.95348 -0.00163 0.00000 -0.01742 -0.01779 -0.97127 D2 1.93647 -0.00110 0.00000 -0.11097 -0.11095 1.82552 D3 0.48380 0.00493 0.00000 0.02219 0.02169 0.50550 D4 -2.90943 0.00545 0.00000 -0.07136 -0.07147 -2.98090 D5 -3.00907 0.00124 0.00000 -0.00191 -0.00206 -3.01113 D6 -0.11913 0.00176 0.00000 -0.09547 -0.09521 -0.21434 D7 0.77421 0.00327 0.00000 0.01344 0.01364 0.78785 D8 2.95113 0.00100 0.00000 0.04123 0.04133 2.99246 D9 -1.29793 -0.00039 0.00000 0.04045 0.04091 -1.25701 D10 -1.35517 0.00293 0.00000 0.06989 0.06972 -1.28545 D11 0.82175 0.00066 0.00000 0.09769 0.09742 0.91916 D12 2.85588 -0.00072 0.00000 0.09690 0.09699 2.95287 D13 2.99344 0.00124 0.00000 0.01752 0.01757 3.01100 D14 -1.11283 -0.00103 0.00000 0.04532 0.04526 -1.06757 D15 0.92130 -0.00242 0.00000 0.04453 0.04484 0.96614 D16 -1.17814 -0.00165 0.00000 -0.02631 -0.02595 -1.20408 D17 2.29312 0.00205 0.00000 0.00096 0.00179 2.29491 D18 -0.01642 0.00101 0.00000 0.02419 0.02425 0.00784 D19 2.84411 0.00189 0.00000 0.05854 0.05886 2.90298 D20 -2.90725 0.00052 0.00000 0.11750 0.11723 -2.79002 D21 -0.04672 0.00141 0.00000 0.15185 0.15183 0.10511 D22 1.02370 0.00046 0.00000 0.00195 0.00219 1.02589 D23 2.98806 0.00088 0.00000 -0.03946 -0.03911 2.94896 D24 -0.66153 0.00087 0.00000 -0.06245 -0.06187 -0.72340 D25 -1.83577 -0.00044 0.00000 -0.03230 -0.03236 -1.86813 D26 0.12860 -0.00002 0.00000 -0.07372 -0.07366 0.05494 D27 2.76219 -0.00004 0.00000 -0.09670 -0.09642 2.66577 D28 -0.92393 0.00188 0.00000 -0.03041 -0.03093 -0.95485 D29 1.27325 -0.00097 0.00000 -0.05444 -0.05389 1.21937 D30 -3.00723 0.00043 0.00000 -0.07056 -0.07073 -3.07796 D31 -3.09042 0.00126 0.00000 -0.01453 -0.01510 -3.10552 D32 -0.89324 -0.00158 0.00000 -0.03856 -0.03806 -0.93130 D33 1.10946 -0.00018 0.00000 -0.05467 -0.05490 1.05456 D34 1.19159 0.00108 0.00000 -0.04624 -0.04600 1.14559 D35 -2.89442 -0.00176 0.00000 -0.07027 -0.06896 -2.96338 D36 -0.89171 -0.00036 0.00000 -0.08639 -0.08580 -0.97752 D37 0.07670 -0.00269 0.00000 0.01826 0.01868 0.09538 D38 -1.75869 -0.00148 0.00000 -0.04544 -0.04502 -1.80371 D39 1.77741 0.00253 0.00000 0.03861 0.03854 1.81594 D40 -1.97907 0.00027 0.00000 0.05151 0.05187 -1.92720 D41 2.46873 0.00148 0.00000 -0.01219 -0.01183 2.45690 D42 -0.27836 0.00549 0.00000 0.07186 0.07173 -0.20663 D43 1.83765 0.00004 0.00000 0.05456 0.05450 1.89215 D44 0.00227 0.00125 0.00000 -0.00915 -0.00920 -0.00693 D45 -2.74482 0.00526 0.00000 0.07491 0.07436 -2.67046 D46 0.99198 0.00344 0.00000 0.03521 0.03398 1.02595 D47 -2.80138 0.00346 0.00000 0.05181 0.05115 -2.75024 D48 -2.89195 0.00588 0.00000 0.13832 0.13791 -2.75404 Item Value Threshold Converged? Maximum Force 0.008986 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.179320 0.001800 NO RMS Displacement 0.040406 0.001200 NO Predicted change in Energy=-2.297857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541409 -0.432119 -0.376924 2 6 0 0.772482 0.705391 -0.282767 3 6 0 -0.624860 0.623246 -0.225888 4 6 0 -1.267429 -0.606612 -0.253727 5 6 0 -0.470683 -1.608790 1.431292 6 6 0 0.922022 -1.601949 1.318087 7 1 0 1.155144 -1.307324 -0.854346 8 1 0 2.608901 -0.377200 -0.300531 9 1 0 1.239073 1.608460 0.065263 10 1 0 -1.179399 1.494911 0.068208 11 1 0 -2.317645 -0.647677 -0.029432 12 1 0 -0.905990 -1.370084 -0.934393 13 1 0 -0.894400 -1.075751 2.257595 14 1 0 -1.010777 -2.508048 1.199889 15 1 0 1.467603 -2.468546 1.013427 16 1 0 1.433309 -0.915093 1.940008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376242 0.000000 3 C 2.414399 1.400909 0.000000 4 C 2.816948 2.425578 1.387884 0.000000 5 C 2.950036 3.136700 2.784241 2.116235 0.000000 6 C 2.150628 2.812279 3.119005 2.873149 1.397315 7 H 1.069166 2.127006 2.700087 2.592412 2.821052 8 H 1.071631 2.131843 3.385804 3.883395 3.741639 9 H 2.109715 1.074414 2.128300 3.360186 3.891015 10 H 3.363686 2.134564 1.074154 2.127861 3.463125 11 H 3.880658 3.382876 2.125879 1.074685 2.543368 12 H 2.679611 2.747632 2.134098 1.084819 2.417216 13 H 3.645287 3.521988 3.021081 2.581856 1.070722 14 H 3.648215 3.962886 3.462192 2.407140 1.074204 15 H 2.466892 3.498169 3.933634 3.543004 2.161190 16 H 2.369203 2.829027 3.360603 3.493082 2.089305 6 7 8 9 10 6 C 0.000000 7 H 2.204680 0.000000 8 H 2.639222 1.812526 0.000000 9 H 3.460753 3.058516 2.439894 0.000000 10 H 3.945720 3.762143 4.241696 2.421138 0.000000 11 H 3.636191 3.629859 4.941407 4.212999 2.428131 12 H 2.910164 2.063643 3.707029 3.804252 3.047648 13 H 2.111622 3.733421 4.393757 4.069768 3.388649 14 H 2.137919 3.217582 4.460251 4.826472 4.163270 15 H 1.068394 2.221406 2.720804 4.192042 4.858914 16 H 1.058287 2.835425 2.586767 3.149717 4.017214 11 12 13 14 15 11 H 0.000000 12 H 1.825813 0.000000 13 H 2.727521 3.205550 0.000000 14 H 2.584591 2.420970 1.784310 0.000000 15 H 4.327958 3.261068 3.011128 2.485699 0.000000 16 H 4.244981 3.733835 2.354761 3.009791 1.809128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554399 1.377243 0.464134 2 6 0 1.379896 0.564669 -0.279049 3 6 0 1.223093 -0.827286 -0.258517 4 6 0 0.226411 -1.420263 0.503863 5 6 0 -1.548268 -0.559832 -0.263355 6 6 0 -1.418567 0.829708 -0.193751 7 1 0 0.120388 1.019647 1.373461 8 1 0 0.596569 2.442653 0.356822 9 1 0 1.916558 0.999545 -1.101996 10 1 0 1.724983 -1.412122 -1.006768 11 1 0 0.017101 -2.464658 0.361123 12 1 0 0.033551 -1.038238 1.500705 13 1 0 -1.629565 -0.992733 -1.239281 14 1 0 -2.154286 -1.066626 0.464529 15 1 0 -1.910467 1.405240 0.560081 16 1 0 -1.216618 1.321851 -1.108620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4806561 3.7104718 2.3862040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.4065543830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.000631 0.002029 0.014437 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.598198841 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008262288 -0.020016941 0.010444472 2 6 -0.024542902 0.001355412 0.009158931 3 6 0.020856619 0.005584568 0.001167183 4 6 0.006179394 -0.010121988 0.010874818 5 6 -0.003695577 -0.005060030 -0.015765344 6 6 0.000935569 0.015867407 -0.003694533 7 1 0.004548822 0.005185621 -0.014875937 8 1 0.001160699 -0.000622200 0.000613276 9 1 0.000082775 0.003284567 -0.007902121 10 1 0.000580205 -0.000220551 0.001539296 11 1 -0.000762059 -0.000156182 -0.004958218 12 1 -0.004338571 0.003235312 0.007700189 13 1 -0.004520586 0.009063583 -0.005395818 14 1 0.002091123 -0.003101384 0.000065732 15 1 0.000186815 -0.002822774 -0.001133102 16 1 0.009499963 -0.001454420 0.012161175 ------------------------------------------------------------------- Cartesian Forces: Max 0.024542902 RMS 0.008419541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019233812 RMS 0.003999107 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02705 0.00389 0.00443 0.01408 0.01702 Eigenvalues --- 0.02306 0.02529 0.02711 0.03737 0.03980 Eigenvalues --- 0.04457 0.04849 0.05196 0.06308 0.06558 Eigenvalues --- 0.07041 0.07577 0.07985 0.11251 0.12937 Eigenvalues --- 0.13825 0.14128 0.16597 0.17290 0.20596 Eigenvalues --- 0.23586 0.26047 0.32955 0.32977 0.33835 Eigenvalues --- 0.34188 0.35670 0.36058 0.36142 0.36322 Eigenvalues --- 0.36729 0.37147 0.39162 0.53054 0.55846 Eigenvalues --- 0.61795 0.719711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D41 D27 D24 1 0.42315 0.31967 0.29294 0.28241 0.23763 D47 D38 D40 A17 D15 1 0.22731 0.18833 0.15255 -0.14467 -0.14245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02425 -0.10963 -0.00759 -0.02705 2 R2 -0.42955 0.31967 0.00258 0.00389 3 R3 -0.00196 0.00474 -0.00320 0.00443 4 R4 0.00333 0.00182 -0.00076 0.01408 5 R5 -0.02673 0.05039 -0.00010 0.01702 6 R6 0.00128 0.00049 0.00053 0.02306 7 R7 0.01305 -0.10782 0.00005 0.02529 8 R8 0.00130 0.00214 -0.00026 0.02711 9 R9 -0.45598 0.42315 -0.00039 0.03737 10 R10 0.00355 0.00145 0.00007 0.03980 11 R11 0.00211 -0.01411 -0.00008 0.04457 12 R12 0.03630 -0.09193 -0.00214 0.04849 13 R13 -0.00877 -0.02055 -0.00328 0.05196 14 R14 0.00213 -0.00393 -0.00064 0.06308 15 R15 0.00228 0.00015 -0.00338 0.06558 16 R16 0.00346 -0.03366 -0.00262 0.07041 17 R17 -0.04091 0.00084 0.00178 0.07577 18 A1 -0.01147 -0.01781 -0.00319 0.07985 19 A2 0.01555 0.03496 -0.00463 0.11251 20 A3 -0.02493 -0.00751 0.00295 0.12937 21 A4 0.05745 -0.04366 0.00551 0.13825 22 A5 0.03120 -0.04209 -0.00273 0.14128 23 A6 -0.01568 0.01280 -0.01125 0.16597 24 A7 0.02453 0.02840 0.00985 0.17290 25 A8 -0.01209 0.00865 -0.00889 0.20596 26 A9 -0.00657 -0.01841 -0.00082 0.23586 27 A10 0.01334 0.02194 -0.00550 0.26047 28 A11 -0.00140 -0.02475 -0.01118 0.32955 29 A12 -0.00873 -0.00608 0.00654 0.32977 30 A13 0.02977 -0.08309 -0.00260 0.33835 31 A14 -0.02255 0.01369 0.01097 0.34188 32 A15 -0.01447 0.10322 0.00544 0.35670 33 A16 -0.01384 0.02103 -0.00442 0.36058 34 A17 0.06560 -0.14467 -0.00017 0.36142 35 A18 -0.00385 -0.01099 0.00264 0.36322 36 A19 0.04689 0.00597 -0.00101 0.36729 37 A20 0.04952 -0.09021 -0.00392 0.37147 38 A21 -0.02216 -0.06630 -0.00670 0.39162 39 A22 -0.03508 0.01026 0.00789 0.53054 40 A23 -0.02039 0.02011 0.01008 0.55846 41 A24 0.00780 0.06727 -0.00972 0.61795 42 A25 0.04699 -0.03615 0.01888 0.71971 43 A26 -0.01104 -0.08604 0.000001000.00000 44 A27 0.04303 -0.07132 0.000001000.00000 45 A28 -0.02265 0.00356 0.000001000.00000 46 A29 -0.01845 0.09472 0.000001000.00000 47 A30 0.00622 -0.00870 0.000001000.00000 48 A31 -0.05500 -0.00394 0.000001000.00000 49 A32 -0.09694 0.09448 0.000001000.00000 50 D1 0.07118 -0.03610 0.000001000.00000 51 D2 0.08884 0.02089 0.000001000.00000 52 D3 0.13506 -0.09088 0.000001000.00000 53 D4 0.15271 -0.03389 0.000001000.00000 54 D5 0.05403 0.03667 0.000001000.00000 55 D6 0.07169 0.09367 0.000001000.00000 56 D7 0.01710 -0.03576 0.000001000.00000 57 D8 0.00290 -0.08967 0.000001000.00000 58 D9 0.01183 -0.10309 0.000001000.00000 59 D10 -0.00955 -0.06641 0.000001000.00000 60 D11 -0.02376 -0.12031 0.000001000.00000 61 D12 -0.01483 -0.13374 0.000001000.00000 62 D13 -0.00176 -0.07511 0.000001000.00000 63 D14 -0.01597 -0.12902 0.000001000.00000 64 D15 -0.00704 -0.14245 0.000001000.00000 65 D16 -0.04512 0.05801 0.000001000.00000 66 D17 0.03442 -0.05903 0.000001000.00000 67 D18 -0.00215 -0.03594 0.000001000.00000 68 D19 0.01138 -0.07797 0.000001000.00000 69 D20 -0.01866 -0.09791 0.000001000.00000 70 D21 -0.00513 -0.13993 0.000001000.00000 71 D22 -0.08394 0.05039 0.000001000.00000 72 D23 -0.09114 0.02651 0.000001000.00000 73 D24 -0.17504 0.23763 0.000001000.00000 74 D25 -0.09857 0.09517 0.000001000.00000 75 D26 -0.10577 0.07129 0.000001000.00000 76 D27 -0.18967 0.28241 0.000001000.00000 77 D28 0.12497 -0.05549 0.000001000.00000 78 D29 0.13546 -0.09066 0.000001000.00000 79 D30 0.14456 -0.05192 0.000001000.00000 80 D31 0.14401 -0.04759 0.000001000.00000 81 D32 0.15449 -0.08276 0.000001000.00000 82 D33 0.16360 -0.04402 0.000001000.00000 83 D34 0.13487 -0.00610 0.000001000.00000 84 D35 0.14535 -0.04127 0.000001000.00000 85 D36 0.15446 -0.00252 0.000001000.00000 86 D37 -0.07810 0.04794 0.000001000.00000 87 D38 -0.08654 0.18833 0.000001000.00000 88 D39 -0.00902 -0.01443 0.000001000.00000 89 D40 -0.15396 0.15255 0.000001000.00000 90 D41 -0.16240 0.29294 0.000001000.00000 91 D42 -0.08488 0.09018 0.000001000.00000 92 D43 -0.08449 -0.02079 0.000001000.00000 93 D44 -0.09293 0.11959 0.000001000.00000 94 D45 -0.01541 -0.08316 0.000001000.00000 95 D46 -0.15402 0.08110 0.000001000.00000 96 D47 -0.22833 0.22731 0.000001000.00000 97 D48 -0.20716 0.08034 0.000001000.00000 RFO step: Lambda0=1.982601428D-03 Lambda=-6.64958786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05049429 RMS(Int)= 0.00344395 Iteration 2 RMS(Cart)= 0.00254648 RMS(Int)= 0.00159521 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00159513 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00159513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60072 0.00943 0.00000 0.01020 0.01021 2.61093 R2 4.06410 -0.00622 0.00000 -0.00655 -0.00355 4.06054 R3 2.02043 -0.00111 0.00000 0.00929 0.01201 2.03244 R4 2.02509 0.00117 0.00000 0.00201 0.00201 2.02710 R5 2.64733 -0.01923 0.00000 -0.05430 -0.05474 2.59260 R6 2.03035 0.00024 0.00000 0.00021 0.00021 2.03055 R7 2.62272 0.00321 0.00000 -0.00772 -0.00817 2.61455 R8 2.02986 -0.00006 0.00000 -0.00030 -0.00030 2.02956 R9 3.99910 -0.01479 0.00000 0.04116 0.04125 4.04036 R10 2.03086 -0.00028 0.00000 -0.00231 -0.00231 2.02855 R11 2.05001 -0.00855 0.00000 -0.03241 -0.03241 2.01760 R12 2.64054 0.00445 0.00000 -0.01263 -0.01342 2.62712 R13 2.02337 0.00176 0.00000 0.00680 0.00922 2.03259 R14 2.02995 0.00153 0.00000 0.00300 0.00300 2.03295 R15 2.01897 0.00271 0.00000 0.01160 0.01160 2.03057 R16 1.99987 0.01079 0.00000 0.01853 0.01853 2.01840 R17 7.05514 -0.00013 0.00000 -0.05178 -0.05444 7.00070 A1 1.80777 -0.00201 0.00000 -0.02523 -0.02627 1.78150 A2 2.10051 0.00027 0.00000 0.02473 0.02375 2.12426 A3 2.10519 0.00094 0.00000 0.00568 0.00598 2.11117 A4 1.37211 0.00754 0.00000 0.04013 0.04365 1.41576 A5 1.83235 -0.00188 0.00000 -0.01548 -0.01676 1.81559 A6 2.01935 -0.00243 0.00000 -0.02874 -0.02846 1.99089 A7 2.10785 0.00207 0.00000 -0.00400 -0.00570 2.10215 A8 2.06490 0.00098 0.00000 0.00969 0.01047 2.07537 A9 2.05930 -0.00205 0.00000 -0.00130 -0.00050 2.05879 A10 2.10942 -0.00022 0.00000 -0.01656 -0.01866 2.09075 A11 2.06971 0.00002 0.00000 0.01135 0.01243 2.08215 A12 2.07781 0.00040 0.00000 0.00679 0.00779 2.08560 A13 1.80222 -0.00014 0.00000 -0.03823 -0.03873 1.76349 A14 2.07387 0.00032 0.00000 0.01870 0.01951 2.09337 A15 2.07370 0.00100 0.00000 -0.00097 -0.00239 2.07131 A16 1.75549 0.00260 0.00000 0.03910 0.03925 1.79473 A17 1.61168 -0.00192 0.00000 -0.02564 -0.02556 1.58612 A18 2.01491 -0.00167 0.00000 -0.00551 -0.00529 2.00961 A19 1.88433 0.00456 0.00000 -0.00008 -0.00065 1.88368 A20 1.80260 -0.00384 0.00000 -0.08957 -0.09179 1.71081 A21 1.60643 0.00077 0.00000 0.00530 0.00523 1.61166 A22 2.04262 -0.00246 0.00000 0.01741 0.02048 2.06309 A23 2.08033 -0.00118 0.00000 -0.00084 -0.00249 2.07784 A24 1.96495 0.00278 0.00000 0.03825 0.03469 1.99965 A25 1.93218 -0.00594 0.00000 -0.02691 -0.02883 1.90335 A26 1.64024 0.00235 0.00000 0.00477 0.00538 1.64562 A27 1.54178 0.00610 0.00000 -0.02801 -0.02625 1.51554 A28 2.12716 -0.00154 0.00000 -0.00202 -0.00250 2.12466 A29 2.02317 0.00252 0.00000 0.03448 0.03419 2.05736 A30 2.03454 -0.00197 0.00000 -0.01007 -0.01050 2.02405 A31 1.34421 -0.00642 0.00000 -0.05472 -0.05491 1.28930 A32 0.47040 0.00073 0.00000 0.06341 0.06607 0.53648 D1 -0.97127 -0.00295 0.00000 -0.07523 -0.07706 -1.04833 D2 1.82552 -0.00010 0.00000 -0.06115 -0.06286 1.76266 D3 0.50550 0.00481 0.00000 -0.03774 -0.03653 0.46897 D4 -2.98090 0.00767 0.00000 -0.02367 -0.02233 -3.00323 D5 -3.01113 0.00052 0.00000 -0.03859 -0.03850 -3.04963 D6 -0.21434 0.00337 0.00000 -0.02451 -0.02431 -0.23865 D7 0.78785 0.00285 0.00000 0.02381 0.02413 0.81198 D8 2.99246 0.00017 0.00000 0.01422 0.01386 3.00632 D9 -1.25701 -0.00142 0.00000 0.00236 0.00170 -1.25531 D10 -1.28545 0.00113 0.00000 -0.01081 -0.00927 -1.29472 D11 0.91916 -0.00155 0.00000 -0.02041 -0.01955 0.89962 D12 2.95287 -0.00314 0.00000 -0.03226 -0.03170 2.92117 D13 3.01100 0.00193 0.00000 0.00933 0.00989 3.02090 D14 -1.06757 -0.00075 0.00000 -0.00026 -0.00038 -1.06795 D15 0.96614 -0.00233 0.00000 -0.01212 -0.01253 0.95361 D16 -1.20408 0.00104 0.00000 0.04658 0.04688 -1.15721 D17 2.29491 0.00447 0.00000 0.04096 0.04252 2.33742 D18 0.00784 0.00062 0.00000 0.02671 0.02673 0.03457 D19 2.90298 0.00157 0.00000 0.03506 0.03518 2.93816 D20 -2.79002 -0.00280 0.00000 0.01056 0.01054 -2.77948 D21 0.10511 -0.00185 0.00000 0.01891 0.01899 0.12411 D22 1.02589 0.00003 0.00000 0.02633 0.02673 1.05261 D23 2.94896 0.00328 0.00000 0.05710 0.05723 3.00618 D24 -0.72340 0.00207 0.00000 0.08018 0.08038 -0.64302 D25 -1.86813 -0.00087 0.00000 0.01733 0.01762 -1.85050 D26 0.05494 0.00237 0.00000 0.04810 0.04812 0.10306 D27 2.66577 0.00116 0.00000 0.07118 0.07128 2.73705 D28 -0.95485 0.00198 0.00000 -0.05890 -0.06115 -1.01601 D29 1.21937 -0.00070 0.00000 -0.08843 -0.08548 1.13389 D30 -3.07796 0.00184 0.00000 -0.06011 -0.06042 -3.13838 D31 -3.10552 0.00063 0.00000 -0.08072 -0.08292 3.09475 D32 -0.93130 -0.00205 0.00000 -0.11026 -0.10724 -1.03854 D33 1.05456 0.00049 0.00000 -0.08193 -0.08218 0.97238 D34 1.14559 0.00243 0.00000 -0.07461 -0.07644 1.06915 D35 -2.96338 -0.00025 0.00000 -0.10415 -0.10076 -3.06414 D36 -0.97752 0.00229 0.00000 -0.07582 -0.07571 -1.05322 D37 0.09538 -0.00392 0.00000 0.02035 0.02000 0.11538 D38 -1.80371 -0.00143 0.00000 0.03639 0.03669 -1.76702 D39 1.81594 0.00130 0.00000 -0.01236 -0.01291 1.80304 D40 -1.92720 -0.00083 0.00000 0.12417 0.12491 -1.80228 D41 2.45690 0.00166 0.00000 0.14021 0.14160 2.59850 D42 -0.20663 0.00439 0.00000 0.09146 0.09201 -0.11462 D43 1.89215 -0.00057 0.00000 0.02646 0.02489 1.91704 D44 -0.00693 0.00192 0.00000 0.04250 0.04157 0.03464 D45 -2.67046 0.00465 0.00000 -0.00625 -0.00802 -2.67849 D46 1.02595 0.00376 0.00000 0.07492 0.06717 1.09313 D47 -2.75024 0.00219 0.00000 0.15223 0.14912 -2.60112 D48 -2.75404 0.00410 0.00000 0.15567 0.15405 -2.59999 Item Value Threshold Converged? Maximum Force 0.019234 0.000450 NO RMS Force 0.003999 0.000300 NO Maximum Displacement 0.233836 0.001800 NO RMS Displacement 0.051610 0.001200 NO Predicted change in Energy=-2.817548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502167 -0.448218 -0.390081 2 6 0 0.742673 0.695242 -0.233189 3 6 0 -0.626802 0.620798 -0.198182 4 6 0 -1.250544 -0.611505 -0.279502 5 6 0 -0.453446 -1.588615 1.447116 6 6 0 0.931529 -1.605962 1.327801 7 1 0 1.118538 -1.316820 -0.895162 8 1 0 2.572809 -0.411480 -0.334859 9 1 0 1.209455 1.578725 0.161997 10 1 0 -1.192158 1.480312 0.110166 11 1 0 -2.310577 -0.686514 -0.127774 12 1 0 -0.829542 -1.357806 -0.916450 13 1 0 -0.891316 -0.952010 2.195397 14 1 0 -1.006349 -2.489482 1.246972 15 1 0 1.460524 -2.485953 1.010938 16 1 0 1.491800 -0.907896 1.910573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381647 0.000000 3 C 2.390006 1.371944 0.000000 4 C 2.759766 2.383830 1.383559 0.000000 5 C 2.915514 3.077357 2.760175 2.138065 0.000000 6 C 2.148748 2.787095 3.116966 2.886834 1.390213 7 H 1.075521 2.151250 2.699325 2.547363 2.833950 8 H 1.072695 2.141161 3.364787 3.828982 3.703957 9 H 2.121078 1.074523 2.102188 3.323195 3.801160 10 H 3.350950 2.116081 1.073998 2.128602 3.428038 11 H 3.829178 3.353013 2.132867 1.073461 2.596729 12 H 2.557592 2.674642 2.114683 1.067666 2.404406 13 H 3.559110 3.358778 2.876268 2.523909 1.075602 14 H 3.624825 3.923318 3.450561 2.432397 1.075789 15 H 2.473247 3.490439 3.933295 3.539588 2.158414 16 H 2.346150 2.779741 3.357414 3.522035 2.112381 6 7 8 9 10 6 C 0.000000 7 H 2.249476 0.000000 8 H 2.623933 1.802355 0.000000 9 H 3.402730 3.083834 2.463030 0.000000 10 H 3.939260 3.764830 4.236969 2.404188 0.000000 11 H 3.670877 3.570014 4.895507 4.195939 2.450023 12 H 2.863497 1.948627 3.579074 3.734136 3.039793 13 H 2.122060 3.704613 4.323717 3.866856 3.217901 14 H 2.131317 3.237132 4.430649 4.757864 4.133536 15 H 1.074534 2.262089 2.711417 4.159970 4.855860 16 H 1.068093 2.859841 2.541057 3.052953 4.018537 11 12 13 14 15 11 H 0.000000 12 H 1.807238 0.000000 13 H 2.735310 3.138803 0.000000 14 H 2.615651 2.447927 1.810128 0.000000 15 H 4.330803 3.198741 3.047470 2.478142 0.000000 16 H 4.319947 3.685527 2.400482 3.030269 1.816751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384032 1.399566 0.488310 2 6 0 1.270209 0.700377 -0.308416 3 6 0 1.302866 -0.670755 -0.274346 4 6 0 0.414914 -1.359671 0.532606 5 6 0 -1.456750 -0.725528 -0.283516 6 6 0 -1.514311 0.660697 -0.195415 7 1 0 0.018758 0.996491 1.416131 8 1 0 0.292378 2.465323 0.408089 9 1 0 1.705642 1.193737 -1.157884 10 1 0 1.855735 -1.202151 -1.026294 11 1 0 0.352432 -2.429434 0.469189 12 1 0 0.159342 -0.945905 1.483076 13 1 0 -1.353649 -1.169166 -1.257926 14 1 0 -2.014539 -1.317351 0.420713 15 1 0 -2.075546 1.155167 0.576037 16 1 0 -1.346314 1.225173 -1.086463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366590 3.7353095 2.4454712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.6681620445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998161 0.000023 -0.000814 -0.060618 Ang= 6.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.599664283 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003462113 -0.016801891 0.010208375 2 6 0.005554862 -0.000650714 0.003407384 3 6 -0.005775795 0.002495462 0.001752002 4 6 -0.000800625 -0.004084088 0.013601472 5 6 -0.009038323 -0.000834865 -0.011321203 6 6 0.009134744 0.016626312 -0.005574506 7 1 0.003664844 0.010401069 -0.010662217 8 1 0.000703392 0.001416410 0.001549579 9 1 0.002705950 0.002701186 -0.008691599 10 1 -0.000134787 -0.000540453 0.001302630 11 1 -0.000825699 0.000355257 -0.001630562 12 1 -0.002245252 -0.004370071 -0.001108105 13 1 -0.000955967 0.000110369 -0.004878426 14 1 0.000908213 -0.000450318 0.001930227 15 1 -0.002417264 -0.000017030 0.001329236 16 1 0.002983821 -0.006356634 0.008785715 ------------------------------------------------------------------- Cartesian Forces: Max 0.016801891 RMS 0.006145235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011275895 RMS 0.002890126 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02103 0.00357 0.00860 0.01386 0.01712 Eigenvalues --- 0.02313 0.02595 0.02918 0.03746 0.04055 Eigenvalues --- 0.04587 0.04828 0.05218 0.06283 0.06537 Eigenvalues --- 0.07077 0.07554 0.08016 0.11378 0.13095 Eigenvalues --- 0.13828 0.14152 0.16630 0.17288 0.20543 Eigenvalues --- 0.23637 0.26399 0.32640 0.33098 0.33841 Eigenvalues --- 0.34241 0.35869 0.36095 0.36142 0.36449 Eigenvalues --- 0.36742 0.37304 0.39679 0.53353 0.55848 Eigenvalues --- 0.61811 0.721291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D27 D41 D24 1 0.40115 0.31730 0.29798 0.26659 0.22379 D21 D38 D15 D14 D47 1 -0.19800 0.19630 -0.16903 -0.16865 0.16203 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02356 -0.10994 -0.00433 -0.02103 2 R2 -0.44616 0.31730 -0.00150 0.00357 3 R3 -0.01082 -0.00296 0.00102 0.00860 4 R4 0.00303 0.00382 -0.00038 0.01386 5 R5 -0.02322 0.08369 -0.00054 0.01712 6 R6 0.00113 0.00024 0.00069 0.02313 7 R7 0.01380 -0.10173 -0.00108 0.02595 8 R8 0.00117 0.00201 0.00313 0.02918 9 R9 -0.46874 0.40115 0.00078 0.03746 10 R10 0.00344 0.00335 -0.00202 0.04055 11 R11 0.00329 -0.00554 0.00394 0.04587 12 R12 0.03822 -0.08542 -0.00307 0.04828 13 R13 -0.01525 -0.01843 0.00000 0.05218 14 R14 0.00179 -0.00516 -0.00181 0.06283 15 R15 0.00156 -0.00598 -0.00251 0.06537 16 R16 0.00236 -0.03924 0.00097 0.07077 17 R17 -0.03523 0.05606 0.00273 0.07554 18 A1 -0.00951 -0.01199 -0.00040 0.08016 19 A2 0.01994 0.02119 -0.00051 0.11378 20 A3 -0.02621 -0.01860 -0.00401 0.13095 21 A4 0.04596 -0.03426 0.00259 0.13828 22 A5 0.03447 -0.04589 -0.00005 0.14152 23 A6 -0.01638 0.03323 -0.00375 0.16630 24 A7 0.02852 0.03869 0.00389 0.17288 25 A8 -0.01484 0.00274 -0.00230 0.20543 26 A9 -0.00864 -0.02162 0.00133 0.23637 27 A10 0.01883 0.03162 -0.00804 0.26399 28 A11 -0.00470 -0.03563 -0.00652 0.32640 29 A12 -0.01130 -0.01057 0.00364 0.33098 30 A13 0.03005 -0.08115 -0.00003 0.33841 31 A14 -0.02457 0.00578 -0.00180 0.34241 32 A15 -0.00957 0.10870 -0.00428 0.35869 33 A16 -0.01601 0.01304 -0.00218 0.36095 34 A17 0.06702 -0.14183 -0.00129 0.36142 35 A18 -0.00397 -0.01070 0.00398 0.36449 36 A19 0.04688 0.02088 -0.00119 0.36742 37 A20 0.06277 -0.07356 0.00585 0.37304 38 A21 -0.02337 -0.07073 0.01256 0.39679 39 A22 -0.04653 0.01439 0.01283 0.53353 40 A23 -0.01592 0.01516 0.00516 0.55848 41 A24 0.01604 0.03829 0.00026 0.61811 42 A25 0.05287 -0.02729 0.01096 0.72129 43 A26 -0.01487 -0.09882 0.000001000.00000 44 A27 0.03983 -0.05431 0.000001000.00000 45 A28 -0.02005 -0.00629 0.000001000.00000 46 A29 -0.01922 0.08180 0.000001000.00000 47 A30 0.00820 0.00020 0.000001000.00000 48 A31 -0.05058 -0.00833 0.000001000.00000 49 A32 -0.10747 0.07800 0.000001000.00000 50 D1 0.07615 0.00603 0.000001000.00000 51 D2 0.09162 0.06952 0.000001000.00000 52 D3 0.12864 -0.03815 0.000001000.00000 53 D4 0.14411 0.02534 0.000001000.00000 54 D5 0.05287 0.08304 0.000001000.00000 55 D6 0.06834 0.14653 0.000001000.00000 56 D7 0.01421 -0.05771 0.000001000.00000 57 D8 0.00281 -0.12137 0.000001000.00000 58 D9 0.01366 -0.12175 0.000001000.00000 59 D10 -0.01389 -0.07473 0.000001000.00000 60 D11 -0.02529 -0.13839 0.000001000.00000 61 D12 -0.01445 -0.13877 0.000001000.00000 62 D13 -0.00418 -0.10498 0.000001000.00000 63 D14 -0.01558 -0.16865 0.000001000.00000 64 D15 -0.00473 -0.16903 0.000001000.00000 65 D16 -0.04437 0.03051 0.000001000.00000 66 D17 0.02925 -0.07270 0.000001000.00000 67 D18 -0.00368 -0.06008 0.000001000.00000 68 D19 0.00816 -0.13073 0.000001000.00000 69 D20 -0.01776 -0.12735 0.000001000.00000 70 D21 -0.00593 -0.19800 0.000001000.00000 71 D22 -0.08142 0.03991 0.000001000.00000 72 D23 -0.09105 0.00183 0.000001000.00000 73 D24 -0.17462 0.22379 0.000001000.00000 74 D25 -0.09419 0.11411 0.000001000.00000 75 D26 -0.10383 0.07602 0.000001000.00000 76 D27 -0.18740 0.29798 0.000001000.00000 77 D28 0.12719 -0.03200 0.000001000.00000 78 D29 0.12305 -0.04320 0.000001000.00000 79 D30 0.14226 -0.02488 0.000001000.00000 80 D31 0.14814 -0.01018 0.000001000.00000 81 D32 0.14400 -0.02138 0.000001000.00000 82 D33 0.16321 -0.00306 0.000001000.00000 83 D34 0.13681 0.03623 0.000001000.00000 84 D35 0.13267 0.02502 0.000001000.00000 85 D36 0.15188 0.04335 0.000001000.00000 86 D37 -0.07282 0.04322 0.000001000.00000 87 D38 -0.08241 0.19630 0.000001000.00000 88 D39 -0.00246 -0.00425 0.000001000.00000 89 D40 -0.15883 0.11350 0.000001000.00000 90 D41 -0.16842 0.26659 0.000001000.00000 91 D42 -0.08847 0.06604 0.000001000.00000 92 D43 -0.07871 -0.02355 0.000001000.00000 93 D44 -0.08830 0.12954 0.000001000.00000 94 D45 -0.00835 -0.07102 0.000001000.00000 95 D46 -0.13076 0.03797 0.000001000.00000 96 D47 -0.21654 0.16203 0.000001000.00000 97 D48 -0.19812 0.01862 0.000001000.00000 RFO step: Lambda0=8.575371755D-04 Lambda=-3.54331687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03357428 RMS(Int)= 0.00080737 Iteration 2 RMS(Cart)= 0.00073230 RMS(Int)= 0.00037345 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00037345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 0.00194 0.00000 -0.00830 -0.00821 2.60272 R2 4.06054 -0.00207 0.00000 0.02070 0.02135 4.08189 R3 2.03244 -0.00520 0.00000 -0.00533 -0.00475 2.02769 R4 2.02710 0.00083 0.00000 0.00079 0.00079 2.02789 R5 2.59260 0.01054 0.00000 0.04817 0.04815 2.64075 R6 2.03055 0.00020 0.00000 -0.00073 -0.00073 2.02983 R7 2.61455 0.00454 0.00000 0.00223 0.00213 2.61668 R8 2.02956 0.00001 0.00000 -0.00047 -0.00047 2.02909 R9 4.04036 -0.01128 0.00000 -0.01185 -0.01154 4.02882 R10 2.02855 0.00056 0.00000 0.00187 0.00187 2.03042 R11 2.01760 0.00283 0.00000 0.01043 0.01043 2.02803 R12 2.62712 0.00750 0.00000 -0.00045 -0.00061 2.62651 R13 2.03259 -0.00385 0.00000 -0.00434 -0.00375 2.02884 R14 2.03295 -0.00045 0.00000 -0.00246 -0.00246 2.03048 R15 2.03057 -0.00157 0.00000 -0.00656 -0.00656 2.02401 R16 2.01840 0.00220 0.00000 -0.01154 -0.01154 2.00686 R17 7.00070 0.00086 0.00000 0.05236 0.05154 7.05224 A1 1.78150 -0.00129 0.00000 0.00117 0.00095 1.78245 A2 2.12426 -0.00172 0.00000 -0.01720 -0.01719 2.10707 A3 2.11117 0.00004 0.00000 -0.01054 -0.01060 2.10057 A4 1.41576 0.00558 0.00000 0.02633 0.02704 1.44280 A5 1.81559 0.00012 0.00000 -0.01545 -0.01585 1.79974 A6 1.99089 0.00019 0.00000 0.02464 0.02462 2.01551 A7 2.10215 0.00070 0.00000 0.00927 0.00931 2.11146 A8 2.07537 -0.00115 0.00000 -0.00339 -0.00338 2.07199 A9 2.05879 0.00081 0.00000 -0.00626 -0.00636 2.05243 A10 2.09075 0.00052 0.00000 0.00582 0.00530 2.09605 A11 2.08215 -0.00010 0.00000 -0.01375 -0.01401 2.06814 A12 2.08560 -0.00049 0.00000 -0.00267 -0.00302 2.08258 A13 1.76349 -0.00156 0.00000 -0.01603 -0.01567 1.74782 A14 2.09337 0.00085 0.00000 0.00081 0.00076 2.09413 A15 2.07131 0.00066 0.00000 0.00702 0.00676 2.07808 A16 1.79473 0.00228 0.00000 0.00072 0.00059 1.79532 A17 1.58612 -0.00072 0.00000 -0.00669 -0.00678 1.57934 A18 2.00961 -0.00155 0.00000 0.00334 0.00331 2.01292 A19 1.88368 0.00577 0.00000 0.00965 0.00904 1.89272 A20 1.71081 -0.00273 0.00000 -0.03403 -0.03379 1.67702 A21 1.61166 -0.00223 0.00000 0.00261 0.00220 1.61386 A22 2.06309 -0.00185 0.00000 0.01677 0.01740 2.08049 A23 2.07784 0.00097 0.00000 0.01336 0.01337 2.09122 A24 1.99965 0.00030 0.00000 -0.02031 -0.02095 1.97870 A25 1.90335 -0.00217 0.00000 0.00583 0.00511 1.90847 A26 1.64562 0.00175 0.00000 0.00502 0.00537 1.65099 A27 1.51554 0.00530 0.00000 -0.00592 -0.00565 1.50989 A28 2.12466 -0.00225 0.00000 -0.00575 -0.00578 2.11888 A29 2.05736 0.00111 0.00000 -0.01527 -0.01516 2.04221 A30 2.02405 -0.00069 0.00000 0.02009 0.02006 2.04411 A31 1.28930 -0.00224 0.00000 -0.04338 -0.04321 1.24609 A32 0.53648 0.00181 0.00000 0.04345 0.04331 0.57979 D1 -1.04833 0.00105 0.00000 0.03058 0.03060 -1.01773 D2 1.76266 0.00243 0.00000 0.02807 0.02789 1.79055 D3 0.46897 0.00658 0.00000 0.05949 0.05993 0.52890 D4 -3.00323 0.00797 0.00000 0.05698 0.05722 -2.94601 D5 -3.04963 0.00185 0.00000 0.05475 0.05522 -2.99441 D6 -0.23865 0.00324 0.00000 0.05224 0.05251 -0.18613 D7 0.81198 0.00168 0.00000 -0.05659 -0.05629 0.75569 D8 3.00632 -0.00072 0.00000 -0.05859 -0.05836 2.94796 D9 -1.25531 -0.00115 0.00000 -0.03889 -0.03870 -1.29401 D10 -1.29472 0.00250 0.00000 -0.04302 -0.04312 -1.33785 D11 0.89962 0.00010 0.00000 -0.04502 -0.04519 0.85443 D12 2.92117 -0.00033 0.00000 -0.02532 -0.02553 2.89564 D13 3.02090 0.00117 0.00000 -0.07488 -0.07472 2.94618 D14 -1.06795 -0.00123 0.00000 -0.07688 -0.07678 -1.14473 D15 0.95361 -0.00166 0.00000 -0.05718 -0.05712 0.89648 D16 -1.15721 -0.00049 0.00000 -0.00961 -0.00880 -1.16601 D17 2.33742 0.00393 0.00000 0.00118 0.00224 2.33966 D18 0.03457 -0.00037 0.00000 -0.00963 -0.00972 0.02485 D19 2.93816 -0.00081 0.00000 -0.06025 -0.06020 2.87796 D20 -2.77948 -0.00138 0.00000 -0.00764 -0.00755 -2.78703 D21 0.12411 -0.00182 0.00000 -0.05825 -0.05803 0.06608 D22 1.05261 -0.00169 0.00000 0.00500 0.00485 1.05746 D23 3.00618 0.00041 0.00000 -0.00496 -0.00499 3.00119 D24 -0.64302 -0.00013 0.00000 0.02020 0.02011 -0.62291 D25 -1.85050 -0.00131 0.00000 0.05723 0.05723 -1.79327 D26 0.10306 0.00079 0.00000 0.04727 0.04739 0.15046 D27 2.73705 0.00026 0.00000 0.07243 0.07249 2.80954 D28 -1.01601 0.00269 0.00000 -0.03584 -0.03594 -1.05194 D29 1.13389 0.00151 0.00000 -0.02973 -0.02930 1.10459 D30 -3.13838 0.00112 0.00000 -0.05370 -0.05365 3.09116 D31 3.09475 0.00150 0.00000 -0.03044 -0.03066 3.06409 D32 -1.03854 0.00033 0.00000 -0.02433 -0.02403 -1.06257 D33 0.97238 -0.00006 0.00000 -0.04831 -0.04837 0.92401 D34 1.06915 0.00300 0.00000 -0.03224 -0.03239 1.03676 D35 -3.06414 0.00183 0.00000 -0.02612 -0.02576 -3.08990 D36 -1.05322 0.00144 0.00000 -0.05010 -0.05010 -1.10333 D37 0.11538 -0.00158 0.00000 0.05240 0.05261 0.16799 D38 -1.76702 -0.00095 0.00000 0.04465 0.04500 -1.72202 D39 1.80304 0.00401 0.00000 0.04236 0.04252 1.84556 D40 -1.80228 -0.00113 0.00000 0.07949 0.07958 -1.72270 D41 2.59850 -0.00049 0.00000 0.07174 0.07197 2.67047 D42 -0.11462 0.00447 0.00000 0.06945 0.06949 -0.04513 D43 1.91704 -0.00015 0.00000 0.06805 0.06768 1.98472 D44 0.03464 0.00048 0.00000 0.06030 0.06006 0.09470 D45 -2.67849 0.00544 0.00000 0.05800 0.05758 -2.62090 D46 1.09313 -0.00012 0.00000 -0.00388 -0.00534 1.08778 D47 -2.60112 -0.00079 0.00000 0.01725 0.01595 -2.58517 D48 -2.59999 0.00241 0.00000 0.03946 0.04001 -2.55998 Item Value Threshold Converged? Maximum Force 0.011276 0.000450 NO RMS Force 0.002890 0.000300 NO Maximum Displacement 0.113833 0.001800 NO RMS Displacement 0.033469 0.001200 NO Predicted change in Energy=-1.488920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528698 -0.435803 -0.388886 2 6 0 0.752513 0.692438 -0.242036 3 6 0 -0.641700 0.606225 -0.202944 4 6 0 -1.263518 -0.628413 -0.282769 5 6 0 -0.451678 -1.570331 1.448978 6 6 0 0.930626 -1.622814 1.313790 7 1 0 1.164374 -1.284642 -0.934863 8 1 0 2.595007 -0.378000 -0.283001 9 1 0 1.206987 1.584457 0.147228 10 1 0 -1.197503 1.452850 0.153774 11 1 0 -2.323154 -0.707275 -0.123409 12 1 0 -0.835411 -1.388317 -0.908070 13 1 0 -0.883042 -0.891772 2.160410 14 1 0 -1.037418 -2.458303 1.297540 15 1 0 1.425101 -2.511204 0.976994 16 1 0 1.498878 -0.946277 1.903025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377300 0.000000 3 C 2.414751 1.397422 0.000000 4 C 2.800862 2.410536 1.384688 0.000000 5 C 2.930322 3.070786 2.739042 2.131957 0.000000 6 C 2.160044 2.795122 3.121106 2.890000 1.389890 7 H 1.073009 2.135060 2.715324 2.598177 2.894122 8 H 1.073111 2.131267 3.383988 3.866642 3.701850 9 H 2.114797 1.074137 2.120661 3.344411 3.794524 10 H 3.360605 2.130130 1.073750 2.127577 3.372453 11 H 3.870521 3.381271 2.135157 1.074450 2.592236 12 H 2.601124 2.700859 2.124364 1.073187 2.395006 13 H 3.538829 3.310062 2.808502 2.486613 1.073617 14 H 3.676886 3.937171 3.435022 2.428373 1.074486 15 H 2.486695 3.493098 3.922025 3.515762 2.151816 16 H 2.348261 2.800667 3.380449 3.536886 2.097682 6 7 8 9 10 6 C 0.000000 7 H 2.285921 0.000000 8 H 2.620967 1.814836 0.000000 9 H 3.424008 3.066669 2.441911 0.000000 10 H 3.915901 3.775905 4.233901 2.408098 0.000000 11 H 3.672987 3.626936 4.931754 4.217484 2.451543 12 H 2.847900 2.002650 3.630319 3.757982 3.054644 13 H 2.130864 3.731886 4.281477 3.814818 3.102052 14 H 2.138108 3.347984 4.474403 4.764922 4.078106 15 H 1.071062 2.286401 2.739859 4.184558 4.823844 16 H 1.061984 2.877497 2.510607 3.093968 4.010756 11 12 13 14 15 11 H 0.000000 12 H 1.814632 0.000000 13 H 2.706250 3.108761 0.000000 14 H 2.595826 2.459755 1.795104 0.000000 15 H 4.302843 3.150279 3.057868 2.483858 0.000000 16 H 4.332607 3.680565 2.396406 3.014238 1.819882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433567 1.413628 0.474827 2 6 0 1.292834 0.671181 -0.304526 3 6 0 1.274192 -0.725574 -0.265571 4 6 0 0.363687 -1.385547 0.542374 5 6 0 -1.464286 -0.680847 -0.298551 6 6 0 -1.499218 0.703325 -0.177554 7 1 0 0.096065 1.043828 1.423872 8 1 0 0.360609 2.475837 0.340822 9 1 0 1.753347 1.139137 -1.154653 10 1 0 1.771076 -1.266567 -1.048752 11 1 0 0.261771 -2.453079 0.475796 12 1 0 0.102763 -0.957674 1.491360 13 1 0 -1.319655 -1.118429 -1.268220 14 1 0 -2.055932 -1.289831 0.359943 15 1 0 -2.038213 1.180799 0.615337 16 1 0 -1.336492 1.268985 -1.061500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4591938 3.7577519 2.4303704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.0875880397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000844 0.000335 0.015311 Ang= 1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724280. 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) = -231.600791725 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006386791 -0.012204053 0.007235361 2 6 -0.014741648 0.000574222 0.005076819 3 6 0.013622848 -0.000786358 0.001697295 4 6 0.004921939 -0.001853640 0.009050712 5 6 -0.008226759 -0.002646010 -0.009084232 6 6 -0.001170639 0.014786357 -0.004161490 7 1 0.004351463 0.005994196 -0.007935041 8 1 0.000267523 -0.000143229 -0.000719686 9 1 0.001499805 0.002628227 -0.006414703 10 1 -0.000627167 0.000442501 -0.001534311 11 1 0.000104984 0.000220018 -0.001466020 12 1 -0.003704455 -0.000543365 0.000270381 13 1 0.001576055 0.000427543 -0.001773420 14 1 0.001394310 -0.001680885 -0.000811339 15 1 -0.000392511 -0.001727305 0.001516188 16 1 0.007511042 -0.003488220 0.009053486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786357 RMS 0.005652989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011669549 RMS 0.002402735 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01150 -0.00034 0.01088 0.01430 0.01705 Eigenvalues --- 0.02288 0.02597 0.03031 0.03805 0.03998 Eigenvalues --- 0.04416 0.04786 0.05190 0.06279 0.06495 Eigenvalues --- 0.07075 0.07501 0.08035 0.11411 0.13044 Eigenvalues --- 0.13812 0.13969 0.16632 0.17166 0.20509 Eigenvalues --- 0.23634 0.26220 0.32351 0.33126 0.33844 Eigenvalues --- 0.34283 0.35919 0.36133 0.36193 0.36453 Eigenvalues --- 0.36739 0.37428 0.40011 0.53210 0.55939 Eigenvalues --- 0.61995 0.721771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D27 D24 D21 1 0.46079 0.27842 0.26470 0.23242 -0.21010 D41 D20 D36 D45 D38 1 0.20068 -0.18059 0.16856 -0.16451 0.16090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02287 -0.10699 -0.00465 -0.01150 2 R2 -0.45359 0.27842 -0.00157 -0.00034 3 R3 -0.01480 -0.01614 -0.00072 0.01088 4 R4 0.00294 0.00638 0.00066 0.01430 5 R5 -0.02617 0.05709 -0.00010 0.01705 6 R6 0.00111 0.00077 0.00071 0.02288 7 R7 0.01306 -0.10886 -0.00028 0.02597 8 R8 0.00114 0.00290 0.00009 0.03031 9 R9 -0.47155 0.46079 -0.00100 0.03805 10 R10 0.00330 0.00277 -0.00129 0.03998 11 R11 0.00282 -0.01621 0.00184 0.04416 12 R12 0.03844 -0.08226 -0.00119 0.04786 13 R13 -0.01801 -0.01713 0.00049 0.05190 14 R14 0.00181 -0.00434 -0.00009 0.06279 15 R15 0.00174 -0.00289 0.00172 0.06495 16 R16 0.00270 -0.02680 -0.00006 0.07075 17 R17 -0.03468 0.00873 0.00152 0.07501 18 A1 -0.00894 -0.01455 -0.00051 0.08035 19 A2 0.02167 0.04099 -0.00149 0.11411 20 A3 -0.02651 -0.01641 -0.00489 0.13044 21 A4 0.04135 -0.04872 0.00374 0.13812 22 A5 0.03599 -0.03151 -0.00131 0.13969 23 A6 -0.01803 0.01256 -0.00191 0.16632 24 A7 0.02721 0.03438 0.00266 0.17166 25 A8 -0.01436 0.00623 -0.00140 0.20509 26 A9 -0.00821 -0.01114 0.00120 0.23634 27 A10 0.01795 0.03792 -0.00574 0.26220 28 A11 -0.00372 -0.03045 -0.00481 0.32351 29 A12 -0.01043 -0.01443 -0.00211 0.33126 30 A13 0.03090 -0.07846 -0.00113 0.33844 31 A14 -0.02460 0.00511 0.00303 0.34283 32 A15 -0.00828 0.12310 0.00148 0.35919 33 A16 -0.01624 0.01893 -0.00092 0.36133 34 A17 0.06645 -0.15844 0.00408 0.36193 35 A18 -0.00351 -0.02555 0.00062 0.36453 36 A19 0.04678 0.02590 -0.00041 0.36739 37 A20 0.06766 -0.04410 -0.00347 0.37428 38 A21 -0.02424 -0.09072 -0.00523 0.40011 39 A22 -0.05224 -0.00393 0.00692 0.53210 40 A23 -0.01531 -0.00194 0.00722 0.55939 41 A24 0.02104 0.06556 -0.00810 0.61995 42 A25 0.05707 -0.03266 0.01300 0.72177 43 A26 -0.01588 -0.14409 0.000001000.00000 44 A27 0.03807 -0.03241 0.000001000.00000 45 A28 -0.02031 -0.01002 0.000001000.00000 46 A29 -0.01893 0.11436 0.000001000.00000 47 A30 0.00758 -0.01525 0.000001000.00000 48 A31 -0.04872 0.04768 0.000001000.00000 49 A32 -0.10938 0.01169 0.000001000.00000 50 D1 0.07688 -0.02297 0.000001000.00000 51 D2 0.09095 0.07536 0.000001000.00000 52 D3 0.12477 -0.08082 0.000001000.00000 53 D4 0.13884 0.01750 0.000001000.00000 54 D5 0.05106 0.03521 0.000001000.00000 55 D6 0.06512 0.13354 0.000001000.00000 56 D7 0.01609 0.03462 0.000001000.00000 57 D8 0.00564 -0.05853 0.000001000.00000 58 D9 0.01594 -0.07178 0.000001000.00000 59 D10 -0.01349 0.00079 0.000001000.00000 60 D11 -0.02395 -0.09236 0.000001000.00000 61 D12 -0.01365 -0.10561 0.000001000.00000 62 D13 -0.00187 -0.00360 0.000001000.00000 63 D14 -0.01232 -0.09675 0.000001000.00000 64 D15 -0.00202 -0.11000 0.000001000.00000 65 D16 -0.04290 0.02522 0.000001000.00000 66 D17 0.02972 -0.07900 0.000001000.00000 67 D18 -0.00377 -0.08025 0.000001000.00000 68 D19 0.00912 -0.10975 0.000001000.00000 69 D20 -0.01644 -0.18059 0.000001000.00000 70 D21 -0.00356 -0.21010 0.000001000.00000 71 D22 -0.08106 0.03144 0.000001000.00000 72 D23 -0.08997 0.00271 0.000001000.00000 73 D24 -0.17465 0.23242 0.000001000.00000 74 D25 -0.09520 0.06372 0.000001000.00000 75 D26 -0.10411 0.03500 0.000001000.00000 76 D27 -0.18879 0.26470 0.000001000.00000 77 D28 0.12879 0.05123 0.000001000.00000 78 D29 0.11897 0.03514 0.000001000.00000 79 D30 0.14331 0.08491 0.000001000.00000 80 D31 0.14937 0.06981 0.000001000.00000 81 D32 0.13956 0.05373 0.000001000.00000 82 D33 0.16390 0.10349 0.000001000.00000 83 D34 0.13779 0.13488 0.000001000.00000 84 D35 0.12797 0.11879 0.000001000.00000 85 D36 0.15232 0.16856 0.000001000.00000 86 D37 -0.07049 -0.05745 0.000001000.00000 87 D38 -0.08149 0.16090 0.000001000.00000 88 D39 -0.00135 -0.06749 0.000001000.00000 89 D40 -0.16077 -0.01767 0.000001000.00000 90 D41 -0.17177 0.20068 0.000001000.00000 91 D42 -0.09163 -0.02771 0.000001000.00000 92 D43 -0.07674 -0.15447 0.000001000.00000 93 D44 -0.08773 0.06388 0.000001000.00000 94 D45 -0.00759 -0.16451 0.000001000.00000 95 D46 -0.11921 0.05016 0.000001000.00000 96 D47 -0.20748 0.15946 0.000001000.00000 97 D48 -0.19470 -0.01954 0.000001000.00000 RFO step: Lambda0=1.641989910D-03 Lambda=-2.68373010D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.06505266 RMS(Int)= 0.00328339 Iteration 2 RMS(Cart)= 0.00347850 RMS(Int)= 0.00095804 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00095800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60272 0.00341 0.00000 -0.02892 -0.02862 2.57411 R2 4.08189 -0.00074 0.00000 0.17773 0.17801 4.25990 R3 2.02769 -0.00257 0.00000 -0.01572 -0.01512 2.01257 R4 2.02789 0.00019 0.00000 0.00064 0.00064 2.02853 R5 2.64075 -0.01167 0.00000 -0.02516 -0.02414 2.61661 R6 2.02983 0.00049 0.00000 0.00202 0.00202 2.03185 R7 2.61668 0.00025 0.00000 -0.03296 -0.03221 2.58447 R8 2.02909 0.00016 0.00000 0.00244 0.00244 2.03154 R9 4.02882 -0.00788 0.00000 0.01249 0.01201 4.04083 R10 2.03042 -0.00034 0.00000 -0.00009 -0.00009 2.03033 R11 2.02803 -0.00125 0.00000 -0.01226 -0.01226 2.01577 R12 2.62651 0.00287 0.00000 -0.02660 -0.02581 2.60070 R13 2.02884 -0.00121 0.00000 -0.01592 -0.01434 2.01450 R14 2.03048 0.00074 0.00000 0.00008 0.00008 2.03057 R15 2.02401 0.00077 0.00000 0.00265 0.00265 2.02666 R16 2.00686 0.00682 0.00000 0.01471 0.01471 2.02157 R17 7.05224 -0.00058 0.00000 0.16322 0.16168 7.21392 A1 1.78245 0.00035 0.00000 -0.01266 -0.01508 1.76737 A2 2.10707 -0.00074 0.00000 0.03356 0.03355 2.14062 A3 2.10057 0.00037 0.00000 -0.01502 -0.01483 2.08574 A4 1.44280 0.00432 0.00000 -0.01451 -0.01286 1.42994 A5 1.79974 -0.00052 0.00000 0.00871 0.01030 1.81003 A6 2.01551 -0.00118 0.00000 -0.01014 -0.01070 2.00482 A7 2.11146 -0.00034 0.00000 0.01754 0.01700 2.12846 A8 2.07199 0.00046 0.00000 0.00251 0.00004 2.07203 A9 2.05243 0.00055 0.00000 0.01162 0.00921 2.06165 A10 2.09605 0.00102 0.00000 0.01376 0.01536 2.11141 A11 2.06814 -0.00015 0.00000 -0.01007 -0.01108 2.05705 A12 2.08258 -0.00054 0.00000 -0.01120 -0.01211 2.07047 A13 1.74782 0.00167 0.00000 -0.00136 -0.00197 1.74585 A14 2.09413 0.00008 0.00000 0.00062 0.00044 2.09457 A15 2.07808 0.00034 0.00000 0.02603 0.02619 2.10427 A16 1.79532 0.00032 0.00000 -0.00356 -0.00307 1.79225 A17 1.57934 -0.00048 0.00000 -0.01666 -0.01654 1.56279 A18 2.01292 -0.00118 0.00000 -0.01647 -0.01669 1.99623 A19 1.89272 0.00124 0.00000 -0.01114 -0.01437 1.87835 A20 1.67702 0.00015 0.00000 0.04169 0.04296 1.71998 A21 1.61386 -0.00011 0.00000 -0.04781 -0.04660 1.56726 A22 2.08049 -0.00231 0.00000 0.00427 0.00472 2.08521 A23 2.09122 0.00029 0.00000 -0.01486 -0.01603 2.07519 A24 1.97870 0.00145 0.00000 0.02121 0.02159 2.00029 A25 1.90847 -0.00313 0.00000 -0.00748 -0.00809 1.90038 A26 1.65099 0.00151 0.00000 -0.03981 -0.04113 1.60987 A27 1.50989 0.00518 0.00000 -0.04640 -0.04433 1.46556 A28 2.11888 -0.00179 0.00000 -0.03008 -0.03126 2.08762 A29 2.04221 0.00228 0.00000 0.07464 0.07301 2.11522 A30 2.04411 -0.00187 0.00000 -0.00448 -0.00696 2.03715 A31 1.24609 -0.00251 0.00000 -0.05121 -0.05070 1.19539 A32 0.57979 0.00074 0.00000 0.03285 0.03464 0.61444 D1 -1.01773 -0.00087 0.00000 0.03041 0.03086 -0.98686 D2 1.79055 0.00152 0.00000 0.14064 0.14098 1.93153 D3 0.52890 0.00429 0.00000 0.01255 0.01261 0.54151 D4 -2.94601 0.00668 0.00000 0.12278 0.12273 -2.82329 D5 -2.99441 -0.00066 0.00000 0.03599 0.03578 -2.95863 D6 -0.18613 0.00173 0.00000 0.14622 0.14590 -0.04023 D7 0.75569 0.00174 0.00000 -0.10815 -0.10840 0.64729 D8 2.94796 -0.00061 0.00000 -0.16383 -0.16419 2.78377 D9 -1.29401 -0.00222 0.00000 -0.16997 -0.16968 -1.46370 D10 -1.33785 0.00175 0.00000 -0.14028 -0.14113 -1.47897 D11 0.85443 -0.00060 0.00000 -0.19596 -0.19692 0.65751 D12 2.89564 -0.00221 0.00000 -0.20210 -0.20241 2.69323 D13 2.94618 0.00209 0.00000 -0.12669 -0.12711 2.81907 D14 -1.14473 -0.00026 0.00000 -0.18237 -0.18291 -1.32763 D15 0.89648 -0.00187 0.00000 -0.18851 -0.18840 0.70808 D16 -1.16601 -0.00177 0.00000 -0.00042 -0.00228 -1.16828 D17 2.33966 0.00263 0.00000 -0.02117 -0.02303 2.31663 D18 0.02485 0.00045 0.00000 0.02014 0.02039 0.04524 D19 2.87796 0.00160 0.00000 -0.01076 -0.01061 2.86735 D20 -2.78703 -0.00191 0.00000 -0.08720 -0.08739 -2.87443 D21 0.06608 -0.00076 0.00000 -0.11810 -0.11840 -0.05232 D22 1.05746 0.00011 0.00000 0.02250 0.02208 1.07954 D23 3.00119 0.00169 0.00000 0.01744 0.01713 3.01832 D24 -0.62291 -0.00037 0.00000 0.03648 0.03649 -0.58642 D25 -1.79327 -0.00112 0.00000 0.05342 0.05310 -1.74018 D26 0.15046 0.00046 0.00000 0.04837 0.04815 0.19861 D27 2.80954 -0.00160 0.00000 0.06741 0.06751 2.87705 D28 -1.05194 0.00211 0.00000 -0.07886 -0.07898 -1.13092 D29 1.10459 0.00005 0.00000 -0.05838 -0.05846 1.04612 D30 3.09116 0.00151 0.00000 -0.03951 -0.04018 3.05098 D31 3.06409 0.00123 0.00000 -0.07767 -0.07755 2.98653 D32 -1.06257 -0.00083 0.00000 -0.05719 -0.05704 -1.11960 D33 0.92401 0.00064 0.00000 -0.03832 -0.03875 0.88525 D34 1.03676 0.00254 0.00000 -0.05591 -0.05585 0.98090 D35 -3.08990 0.00048 0.00000 -0.03543 -0.03534 -3.12523 D36 -1.10333 0.00194 0.00000 -0.01656 -0.01705 -1.12038 D37 0.16799 -0.00247 0.00000 0.09930 0.09850 0.26649 D38 -1.72202 -0.00104 0.00000 0.17406 0.17340 -1.54862 D39 1.84556 0.00293 0.00000 0.07020 0.06912 1.91468 D40 -1.72270 -0.00229 0.00000 0.05206 0.05157 -1.67113 D41 2.67047 -0.00086 0.00000 0.12682 0.12648 2.79695 D42 -0.04513 0.00311 0.00000 0.02297 0.02220 -0.02294 D43 1.98472 -0.00163 0.00000 0.02470 0.02452 2.00924 D44 0.09470 -0.00020 0.00000 0.09946 0.09943 0.19413 D45 -2.62090 0.00377 0.00000 -0.00439 -0.00485 -2.62576 D46 1.08778 0.00130 0.00000 -0.04031 -0.03923 1.04856 D47 -2.58517 0.00042 0.00000 -0.02538 -0.02462 -2.60979 D48 -2.55998 0.00079 0.00000 -0.12299 -0.12237 -2.68235 Item Value Threshold Converged? Maximum Force 0.011670 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.253085 0.001800 NO RMS Displacement 0.065486 0.001200 NO Predicted change in Energy=-1.026318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551375 -0.385801 -0.392461 2 6 0 0.738930 0.697281 -0.242998 3 6 0 -0.640470 0.580220 -0.214648 4 6 0 -1.244487 -0.644846 -0.284106 5 6 0 -0.469158 -1.543719 1.494454 6 6 0 0.891900 -1.672844 1.336767 7 1 0 1.263778 -1.247397 -0.948504 8 1 0 2.608654 -0.278496 -0.240979 9 1 0 1.174636 1.631838 0.061687 10 1 0 -1.207863 1.413899 0.157859 11 1 0 -2.306814 -0.728741 -0.147125 12 1 0 -0.811399 -1.431300 -0.860108 13 1 0 -0.851102 -0.845921 2.204108 14 1 0 -1.094784 -2.401541 1.329082 15 1 0 1.291174 -2.559234 0.883921 16 1 0 1.574389 -1.070581 1.898810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362158 0.000000 3 C 2.401874 1.384649 0.000000 4 C 2.809927 2.395191 1.367643 0.000000 5 C 2.997295 3.082255 2.731574 2.138313 0.000000 6 C 2.254244 2.852464 3.135498 2.871961 1.376233 7 H 1.065008 2.134239 2.739505 2.663810 3.009803 8 H 1.073452 2.109031 3.360788 3.870758 3.753058 9 H 2.102154 1.075206 2.115861 3.339913 3.852147 10 H 3.339936 2.112874 1.075043 2.105969 3.328615 11 H 3.881163 3.364416 2.120057 1.074403 2.595371 12 H 2.625731 2.704663 2.119445 1.066702 2.381958 13 H 3.567321 3.301213 2.815782 2.527132 1.066027 14 H 3.745541 3.928949 3.388274 2.389721 1.074530 15 H 2.533903 3.489959 3.846333 3.385077 2.121978 16 H 2.391522 2.900116 3.478139 3.590604 2.136223 6 7 8 9 10 6 C 0.000000 7 H 2.354094 0.000000 8 H 2.716750 1.802235 0.000000 9 H 3.553406 3.052610 2.407778 0.000000 10 H 3.914948 3.796782 4.193934 2.394379 0.000000 11 H 3.650348 3.695990 4.936938 4.211464 2.427265 12 H 2.790310 2.085184 3.661836 3.765216 3.047720 13 H 2.115216 3.817442 4.274381 3.851347 3.069398 14 H 2.116122 3.475955 4.548392 4.798406 3.992760 15 H 1.072463 2.253763 2.864074 4.272556 4.749542 16 H 1.069769 2.869658 2.505154 3.292095 4.116368 11 12 13 14 15 11 H 0.000000 12 H 1.799500 0.000000 13 H 2.767874 3.119882 0.000000 14 H 2.538988 2.411271 1.801389 0.000000 15 H 4.166447 2.955450 3.044287 2.432249 0.000000 16 H 4.400733 3.665206 2.454931 3.036533 1.823815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671328 1.365458 0.441722 2 6 0 1.374921 0.481455 -0.319179 3 6 0 1.154285 -0.883698 -0.248968 4 6 0 0.176128 -1.398100 0.556667 5 6 0 -1.548391 -0.495506 -0.328624 6 6 0 -1.446395 0.864831 -0.146697 7 1 0 0.300613 1.122242 1.410050 8 1 0 0.749808 2.416734 0.239338 9 1 0 1.967145 0.857905 -1.133810 10 1 0 1.545068 -1.497135 -1.040613 11 1 0 -0.058351 -2.445787 0.515255 12 1 0 -0.065116 -0.929287 1.483958 13 1 0 -1.454053 -0.902035 -1.309566 14 1 0 -2.179104 -1.061888 0.331699 15 1 0 -1.843969 1.311708 0.743479 16 1 0 -1.253301 1.520900 -0.969312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827268 3.6872289 2.4042718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.9235623692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.003512 -0.004113 0.066010 Ang= 7.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724251. 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) = -231.600073004 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004887933 -0.002519361 0.003603722 2 6 0.005002874 0.005837236 -0.002836959 3 6 -0.005565105 0.004384316 0.005424787 4 6 -0.006911996 0.000474390 0.001523227 5 6 0.004950425 -0.010764023 -0.001211680 6 6 0.000797868 0.006480364 -0.001818138 7 1 -0.001816826 -0.000623829 -0.004930095 8 1 0.000931824 -0.000575786 -0.001442327 9 1 0.000160365 -0.000437304 -0.000036618 10 1 -0.001096869 0.000788474 -0.003937651 11 1 -0.000117884 0.000434654 0.000388325 12 1 0.000698035 -0.002832501 -0.001887214 13 1 -0.002568083 0.004733608 0.000542852 14 1 -0.000343269 0.000031584 -0.000691125 15 1 0.001634669 -0.001304177 0.003112209 16 1 -0.000643963 -0.004107645 0.004196687 ------------------------------------------------------------------- Cartesian Forces: Max 0.010764023 RMS 0.003440555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008851350 RMS 0.001896401 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01348 0.00357 0.01086 0.01464 0.01717 Eigenvalues --- 0.02334 0.02622 0.03023 0.03816 0.04024 Eigenvalues --- 0.04412 0.04814 0.05173 0.06290 0.06468 Eigenvalues --- 0.07093 0.07529 0.08048 0.11385 0.13062 Eigenvalues --- 0.13863 0.14258 0.16592 0.17215 0.20458 Eigenvalues --- 0.23628 0.26085 0.32257 0.33126 0.33847 Eigenvalues --- 0.34271 0.35939 0.36131 0.36173 0.36432 Eigenvalues --- 0.36743 0.37409 0.40128 0.53201 0.55968 Eigenvalues --- 0.62070 0.719751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D27 D24 D41 1 0.46759 0.29364 0.25750 0.23747 0.20665 D21 D20 D47 A17 D38 1 -0.19491 -0.17814 0.16035 -0.16034 0.15900 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02586 -0.10546 -0.00025 -0.01348 2 R2 -0.46552 0.29364 0.00122 0.00357 3 R3 -0.01238 -0.00937 -0.00004 0.01086 4 R4 0.00280 0.00707 -0.00115 0.01464 5 R5 -0.02651 0.06982 -0.00107 0.01717 6 R6 0.00096 0.00057 -0.00193 0.02334 7 R7 0.00997 -0.10484 -0.00111 0.02622 8 R8 0.00097 0.00220 0.00019 0.03023 9 R9 -0.47910 0.46759 0.00042 0.03816 10 R10 0.00318 0.00317 0.00124 0.04024 11 R11 0.00312 -0.01243 -0.00008 0.04412 12 R12 0.03710 -0.08428 0.00092 0.04814 13 R13 -0.01672 -0.00571 -0.00116 0.05173 14 R14 0.00167 -0.00403 0.00034 0.06290 15 R15 0.00149 -0.00278 0.00014 0.06468 16 R16 0.00198 -0.02930 0.00039 0.07093 17 R17 -0.04304 0.03287 0.00179 0.07529 18 A1 -0.00848 -0.01081 0.00239 0.08048 19 A2 0.02318 0.04078 -0.00022 0.11385 20 A3 -0.02692 -0.01865 0.00292 0.13062 21 A4 0.04237 -0.04574 0.00135 0.13863 22 A5 0.03488 -0.03544 -0.00059 0.14258 23 A6 -0.01745 0.01171 0.00089 0.16592 24 A7 0.02817 0.04003 0.00493 0.17215 25 A8 -0.01618 -0.00278 0.00312 0.20458 26 A9 -0.01001 -0.01915 0.00071 0.23628 27 A10 0.01346 0.03905 0.00156 0.26085 28 A11 -0.00109 -0.03062 0.00072 0.32257 29 A12 -0.00794 -0.01245 0.00114 0.33126 30 A13 0.03253 -0.07851 0.00160 0.33847 31 A14 -0.02255 0.00337 -0.00137 0.34271 32 A15 -0.01026 0.12137 -0.00336 0.35939 33 A16 -0.01884 0.02449 0.00082 0.36131 34 A17 0.06645 -0.16034 0.00064 0.36173 35 A18 -0.00177 -0.02809 0.00337 0.36432 36 A19 0.04804 0.03450 -0.00214 0.36743 37 A20 0.06984 -0.05558 0.00316 0.37409 38 A21 -0.02770 -0.09487 0.00962 0.40128 39 A22 -0.05371 -0.00322 -0.00191 0.53201 40 A23 -0.01210 -0.00208 0.00225 0.55968 41 A24 0.02069 0.06598 0.00538 0.62070 42 A25 0.05880 -0.03313 0.01017 0.71975 43 A26 -0.01227 -0.13870 0.000001000.00000 44 A27 0.03064 -0.02958 0.000001000.00000 45 A28 -0.01748 -0.01618 0.000001000.00000 46 A29 -0.01680 0.10787 0.000001000.00000 47 A30 0.01055 -0.02949 0.000001000.00000 48 A31 -0.04606 0.03452 0.000001000.00000 49 A32 -0.10650 0.02324 0.000001000.00000 50 D1 0.07353 -0.01346 0.000001000.00000 51 D2 0.08243 0.07854 0.000001000.00000 52 D3 0.12300 -0.06817 0.000001000.00000 53 D4 0.13189 0.02383 0.000001000.00000 54 D5 0.04862 0.04642 0.000001000.00000 55 D6 0.05752 0.13842 0.000001000.00000 56 D7 0.02218 0.01504 0.000001000.00000 57 D8 0.01336 -0.07095 0.000001000.00000 58 D9 0.02489 -0.08667 0.000001000.00000 59 D10 -0.00804 -0.02035 0.000001000.00000 60 D11 -0.01687 -0.10635 0.000001000.00000 61 D12 -0.00533 -0.12206 0.000001000.00000 62 D13 0.00295 -0.02477 0.000001000.00000 63 D14 -0.00587 -0.11076 0.000001000.00000 64 D15 0.00566 -0.12647 0.000001000.00000 65 D16 -0.04251 0.02013 0.000001000.00000 66 D17 0.03100 -0.08347 0.000001000.00000 67 D18 -0.00500 -0.08471 0.000001000.00000 68 D19 0.00899 -0.10148 0.000001000.00000 69 D20 -0.01305 -0.17814 0.000001000.00000 70 D21 0.00094 -0.19491 0.000001000.00000 71 D22 -0.07692 0.02801 0.000001000.00000 72 D23 -0.08696 0.00547 0.000001000.00000 73 D24 -0.17309 0.23747 0.000001000.00000 74 D25 -0.09228 0.04804 0.000001000.00000 75 D26 -0.10232 0.02551 0.000001000.00000 76 D27 -0.18845 0.25750 0.000001000.00000 77 D28 0.12881 0.04304 0.000001000.00000 78 D29 0.12208 0.02606 0.000001000.00000 79 D30 0.14309 0.07371 0.000001000.00000 80 D31 0.14752 0.06115 0.000001000.00000 81 D32 0.14078 0.04417 0.000001000.00000 82 D33 0.16180 0.09182 0.000001000.00000 83 D34 0.13489 0.12693 0.000001000.00000 84 D35 0.12816 0.10995 0.000001000.00000 85 D36 0.14917 0.15760 0.000001000.00000 86 D37 -0.06403 -0.04487 0.000001000.00000 87 D38 -0.07949 0.15900 0.000001000.00000 88 D39 0.00445 -0.06025 0.000001000.00000 89 D40 -0.15820 0.00279 0.000001000.00000 90 D41 -0.17366 0.20665 0.000001000.00000 91 D42 -0.08972 -0.01259 0.000001000.00000 92 D43 -0.07322 -0.13991 0.000001000.00000 93 D44 -0.08868 0.06396 0.000001000.00000 94 D45 -0.00474 -0.15528 0.000001000.00000 95 D46 -0.11325 0.04252 0.000001000.00000 96 D47 -0.20321 0.16035 0.000001000.00000 97 D48 -0.18759 -0.02785 0.000001000.00000 RFO step: Lambda0=4.751338362D-06 Lambda=-1.66255512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02861819 RMS(Int)= 0.00047374 Iteration 2 RMS(Cart)= 0.00050795 RMS(Int)= 0.00018824 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57411 0.00661 0.00000 0.00241 0.00249 2.57660 R2 4.25990 0.00358 0.00000 -0.04074 -0.04079 4.21912 R3 2.01257 0.00282 0.00000 0.00775 0.00780 2.02037 R4 2.02853 0.00066 0.00000 0.00215 0.00215 2.03068 R5 2.61661 0.00885 0.00000 0.02269 0.02296 2.63957 R6 2.03185 -0.00033 0.00000 -0.00063 -0.00063 2.03122 R7 2.58447 0.00531 0.00000 0.00214 0.00235 2.58682 R8 2.03154 -0.00017 0.00000 -0.00113 -0.00113 2.03041 R9 4.04083 0.00230 0.00000 0.07678 0.07681 4.11764 R10 2.03033 0.00013 0.00000 0.00057 0.00057 2.03090 R11 2.01577 0.00339 0.00000 0.00288 0.00288 2.01865 R12 2.60070 0.00120 0.00000 -0.00308 -0.00302 2.59768 R13 2.01450 0.00325 0.00000 0.01807 0.01833 2.03283 R14 2.03057 0.00028 0.00000 0.00014 0.00014 2.03071 R15 2.02666 0.00037 0.00000 -0.00063 -0.00063 2.02603 R16 2.02157 -0.00052 0.00000 -0.00850 -0.00850 2.01307 R17 7.21392 0.00140 0.00000 -0.03540 -0.03570 7.17822 A1 1.76737 0.00131 0.00000 0.01042 0.01013 1.77750 A2 2.14062 -0.00058 0.00000 -0.00773 -0.00778 2.13284 A3 2.08574 -0.00011 0.00000 0.00123 0.00134 2.08708 A4 1.42994 -0.00025 0.00000 0.00797 0.00812 1.43806 A5 1.81003 0.00028 0.00000 -0.01511 -0.01487 1.79516 A6 2.00482 0.00019 0.00000 0.00499 0.00492 2.00973 A7 2.12846 0.00070 0.00000 0.00664 0.00652 2.13497 A8 2.07203 -0.00067 0.00000 -0.00595 -0.00622 2.06582 A9 2.06165 -0.00020 0.00000 -0.00874 -0.00909 2.05255 A10 2.11141 -0.00172 0.00000 0.00064 0.00077 2.11218 A11 2.05705 0.00098 0.00000 0.00156 0.00132 2.05838 A12 2.07047 0.00093 0.00000 0.00595 0.00566 2.07614 A13 1.74585 0.00079 0.00000 -0.01458 -0.01479 1.73106 A14 2.09457 -0.00031 0.00000 0.00009 0.00009 2.09466 A15 2.10427 0.00012 0.00000 0.00966 0.00930 2.11357 A16 1.79225 0.00156 0.00000 0.01201 0.01211 1.80436 A17 1.56279 -0.00219 0.00000 -0.02386 -0.02365 1.53914 A18 1.99623 0.00009 0.00000 0.00221 0.00218 1.99841 A19 1.87835 0.00460 0.00000 0.01890 0.01809 1.89644 A20 1.71998 -0.00303 0.00000 -0.03702 -0.03660 1.68337 A21 1.56726 -0.00155 0.00000 -0.00246 -0.00212 1.56514 A22 2.08521 -0.00137 0.00000 -0.00234 -0.00230 2.08292 A23 2.07519 0.00044 0.00000 0.00843 0.00836 2.08355 A24 2.00029 0.00088 0.00000 0.00444 0.00421 2.00450 A25 1.90038 -0.00174 0.00000 0.00032 0.00001 1.90038 A26 1.60987 0.00151 0.00000 0.00144 0.00139 1.61126 A27 1.46556 0.00340 0.00000 0.01793 0.01829 1.48384 A28 2.08762 -0.00022 0.00000 0.01384 0.01395 2.10156 A29 2.11522 -0.00008 0.00000 -0.01297 -0.01318 2.10204 A30 2.03715 -0.00068 0.00000 -0.00772 -0.00784 2.02931 A31 1.19539 -0.00002 0.00000 0.01138 0.01138 1.20677 A32 0.61444 0.00035 0.00000 -0.00909 -0.00896 0.60548 D1 -0.98686 0.00142 0.00000 -0.00130 -0.00106 -0.98793 D2 1.93153 0.00051 0.00000 -0.04449 -0.04428 1.88725 D3 0.54151 0.00185 0.00000 0.01352 0.01362 0.55512 D4 -2.82329 0.00093 0.00000 -0.02966 -0.02960 -2.85289 D5 -2.95863 0.00021 0.00000 0.00953 0.00963 -2.94899 D6 -0.04023 -0.00070 0.00000 -0.03365 -0.03358 -0.07382 D7 0.64729 0.00070 0.00000 0.03942 0.03933 0.68662 D8 2.78377 0.00065 0.00000 0.05520 0.05514 2.83892 D9 -1.46370 -0.00021 0.00000 0.04712 0.04708 -1.41661 D10 -1.47897 0.00139 0.00000 0.04659 0.04638 -1.43259 D11 0.65751 0.00134 0.00000 0.06237 0.06219 0.71970 D12 2.69323 0.00048 0.00000 0.05430 0.05413 2.74736 D13 2.81907 0.00126 0.00000 0.03911 0.03904 2.85811 D14 -1.32763 0.00121 0.00000 0.05488 0.05485 -1.27278 D15 0.70808 0.00035 0.00000 0.04681 0.04679 0.75487 D16 -1.16828 -0.00069 0.00000 -0.00686 -0.00685 -1.17514 D17 2.31663 0.00092 0.00000 -0.00248 -0.00250 2.31413 D18 0.04524 -0.00099 0.00000 -0.03688 -0.03665 0.00858 D19 2.86735 -0.00014 0.00000 -0.00723 -0.00713 2.86022 D20 -2.87443 -0.00002 0.00000 0.00573 0.00592 -2.86851 D21 -0.05232 0.00083 0.00000 0.03538 0.03545 -0.01687 D22 1.07954 -0.00277 0.00000 -0.00714 -0.00720 1.07234 D23 3.01832 -0.00045 0.00000 -0.00241 -0.00248 3.01585 D24 -0.58642 -0.00069 0.00000 0.02776 0.02785 -0.55857 D25 -1.74018 -0.00364 0.00000 -0.03622 -0.03623 -1.77641 D26 0.19861 -0.00131 0.00000 -0.03148 -0.03151 0.16710 D27 2.87705 -0.00155 0.00000 -0.00132 -0.00118 2.87587 D28 -1.13092 0.00120 0.00000 0.04661 0.04657 -1.08435 D29 1.04612 0.00003 0.00000 0.03342 0.03311 1.07923 D30 3.05098 0.00047 0.00000 0.03509 0.03501 3.08599 D31 2.98653 0.00066 0.00000 0.04783 0.04793 3.03447 D32 -1.11960 -0.00051 0.00000 0.03465 0.03447 -1.08513 D33 0.88525 -0.00007 0.00000 0.03631 0.03637 0.92163 D34 0.98090 0.00096 0.00000 0.05024 0.05047 1.03138 D35 -3.12523 -0.00022 0.00000 0.03706 0.03701 -3.08822 D36 -1.12038 0.00022 0.00000 0.03872 0.03891 -1.08147 D37 0.26649 -0.00140 0.00000 -0.04838 -0.04864 0.21785 D38 -1.54862 -0.00201 0.00000 -0.05723 -0.05735 -1.60598 D39 1.91468 0.00165 0.00000 -0.03113 -0.03135 1.88333 D40 -1.67113 -0.00011 0.00000 -0.01355 -0.01372 -1.68484 D41 2.79695 -0.00072 0.00000 -0.02241 -0.02244 2.77451 D42 -0.02294 0.00294 0.00000 0.00369 0.00357 -0.01937 D43 2.00924 -0.00027 0.00000 -0.03621 -0.03630 1.97294 D44 0.19413 -0.00088 0.00000 -0.04507 -0.04502 0.14911 D45 -2.62576 0.00278 0.00000 -0.01897 -0.01901 -2.64477 D46 1.04856 0.00118 0.00000 0.01798 0.01835 1.06691 D47 -2.60979 0.00124 0.00000 0.04101 0.04130 -2.56849 D48 -2.68235 0.00047 0.00000 0.04696 0.04699 -2.63536 Item Value Threshold Converged? Maximum Force 0.008851 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.123409 0.001800 NO RMS Displacement 0.028568 0.001200 NO Predicted change in Energy=-8.895020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547074 -0.403448 -0.389715 2 6 0 0.743010 0.689110 -0.252359 3 6 0 -0.649734 0.591048 -0.211136 4 6 0 -1.274231 -0.623967 -0.298246 5 6 0 -0.450908 -1.566770 1.485326 6 6 0 0.913256 -1.659684 1.343756 7 1 0 1.245457 -1.266843 -0.943451 8 1 0 2.606433 -0.304801 -0.238823 9 1 0 1.187122 1.612279 0.073029 10 1 0 -1.203077 1.435042 0.157534 11 1 0 -2.336207 -0.694496 -0.149175 12 1 0 -0.853590 -1.420641 -0.872245 13 1 0 -0.861090 -0.867199 2.192106 14 1 0 -1.060189 -2.432647 1.301451 15 1 0 1.356480 -2.540684 0.923214 16 1 0 1.558953 -1.033482 1.914496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363476 0.000000 3 C 2.418031 1.396801 0.000000 4 C 2.831387 2.407392 1.368885 0.000000 5 C 2.976748 3.087715 2.752035 2.178960 0.000000 6 C 2.232661 2.844890 3.150622 2.924718 1.374633 7 H 1.069133 2.134434 2.753142 2.679255 2.977679 8 H 1.074589 2.111963 3.377267 3.894220 3.729959 9 H 2.099250 1.074874 2.120778 3.346176 3.845007 10 H 3.353037 2.124073 1.074445 2.110051 3.367442 11 H 3.901595 3.377365 2.121475 1.074705 2.643258 12 H 2.651547 2.717433 2.127326 1.068225 2.396174 13 H 3.560916 3.312197 2.818995 2.536080 1.075726 14 H 3.711538 3.925712 3.405748 2.424080 1.074605 15 H 2.515529 3.491401 3.888366 3.476551 2.128645 16 H 2.388822 2.885887 3.469252 3.618129 2.123234 6 7 8 9 10 6 C 0.000000 7 H 2.344354 0.000000 8 H 2.684607 1.809497 0.000000 9 H 3.520723 3.053846 2.405596 0.000000 10 H 3.932342 3.808893 4.206724 2.398251 0.000000 11 H 3.703976 3.713055 4.958790 4.217160 2.431663 12 H 2.844213 2.105878 3.690269 3.775798 3.055734 13 H 2.120385 3.798549 4.271935 3.851425 3.091400 14 H 2.119846 3.422673 4.510465 4.787573 4.035837 15 H 1.072131 2.262617 2.812808 4.242475 4.789989 16 H 1.065268 2.884544 2.502993 3.244890 4.099919 11 12 13 14 15 11 H 0.000000 12 H 1.802296 0.000000 13 H 2.772615 3.113937 0.000000 14 H 2.598789 2.406614 1.812052 0.000000 15 H 4.265485 3.059833 3.054219 2.448474 0.000000 16 H 4.421077 3.706235 2.441583 3.032061 1.815294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501753 1.423641 0.455332 2 6 0 1.311707 0.634890 -0.306845 3 6 0 1.249673 -0.759919 -0.265472 4 6 0 0.353867 -1.402426 0.546045 5 6 0 -1.499464 -0.642326 -0.311440 6 6 0 -1.527859 0.723313 -0.157033 7 1 0 0.158525 1.122071 1.421922 8 1 0 0.457840 2.480193 0.264255 9 1 0 1.836441 1.085895 -1.129403 10 1 0 1.714539 -1.308361 -1.063935 11 1 0 0.238782 -2.468994 0.481399 12 1 0 0.054760 -0.980428 1.480688 13 1 0 -1.358256 -1.059004 -1.293085 14 1 0 -2.059355 -1.261164 0.365567 15 1 0 -1.987559 1.162424 0.706288 16 1 0 -1.393777 1.364326 -0.997223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4281953 3.6788366 2.3837508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.2113983202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998517 -0.003745 -0.000666 -0.054306 Ang= -6.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724238. 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) = -231.601163737 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001282296 -0.001173925 -0.001295515 2 6 -0.000543150 0.003647213 0.001675275 3 6 0.001494089 -0.001941935 0.000765303 4 6 -0.003363000 0.004684701 0.000954266 5 6 0.003156455 -0.007089007 0.005787582 6 6 -0.004490627 0.004068272 -0.000323893 7 1 -0.000257289 0.001572197 -0.003272191 8 1 -0.000097486 -0.000652738 -0.001818125 9 1 0.000243496 0.000472373 -0.001221703 10 1 -0.000847031 0.000591049 -0.002926217 11 1 0.000299304 0.000070289 0.000846718 12 1 0.000922664 -0.001273152 -0.001239590 13 1 0.000099631 -0.000850056 -0.004229219 14 1 -0.000326636 0.000580316 -0.000887935 15 1 0.000336427 -0.001374265 0.001756497 16 1 0.002090859 -0.001331333 0.005428748 ------------------------------------------------------------------- Cartesian Forces: Max 0.007089007 RMS 0.002441651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006461653 RMS 0.001298827 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02050 0.00118 0.01133 0.01459 0.01912 Eigenvalues --- 0.02202 0.02582 0.03127 0.03863 0.03993 Eigenvalues --- 0.04398 0.04796 0.05166 0.06281 0.06494 Eigenvalues --- 0.07087 0.07441 0.07967 0.11443 0.13092 Eigenvalues --- 0.13948 0.14156 0.16599 0.17364 0.20379 Eigenvalues --- 0.23624 0.26211 0.32277 0.33131 0.33841 Eigenvalues --- 0.34285 0.35947 0.36136 0.36196 0.36522 Eigenvalues --- 0.36775 0.37496 0.39962 0.53237 0.55875 Eigenvalues --- 0.62126 0.713511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D47 1 0.54647 0.27087 0.23136 0.21829 0.21726 D43 D41 D36 A17 D20 1 -0.18684 0.17891 0.17701 -0.16681 -0.16442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02431 -0.10096 0.00300 -0.02050 2 R2 -0.46384 0.27087 0.00179 0.00118 3 R3 -0.01390 -0.01682 0.00042 0.01133 4 R4 0.00274 0.00384 0.00050 0.01459 5 R5 -0.02657 0.07758 0.00004 0.01912 6 R6 0.00099 0.00017 -0.00117 0.02202 7 R7 0.01199 -0.11179 -0.00049 0.02582 8 R8 0.00102 0.00231 -0.00064 0.03127 9 R9 -0.48056 0.54647 -0.00072 0.03863 10 R10 0.00318 0.00226 0.00077 0.03993 11 R11 0.00304 -0.00941 0.00020 0.04398 12 R12 0.03803 -0.09682 0.00089 0.04796 13 R13 -0.01808 -0.02731 -0.00022 0.05166 14 R14 0.00169 -0.00637 0.00079 0.06281 15 R15 0.00154 -0.00073 0.00012 0.06494 16 R16 0.00231 -0.01020 0.00080 0.07087 17 R17 -0.04088 -0.01744 0.00107 0.07441 18 A1 -0.00946 -0.00500 0.00165 0.07967 19 A2 0.02241 0.02788 -0.00008 0.11443 20 A3 -0.02624 -0.00551 0.00082 0.13092 21 A4 0.04142 -0.03266 0.00084 0.13948 22 A5 0.03602 -0.04128 0.00112 0.14156 23 A6 -0.01763 0.00610 0.00380 0.16599 24 A7 0.02697 0.02143 -0.00174 0.17364 25 A8 -0.01517 0.01322 0.00352 0.20379 26 A9 -0.00910 -0.01354 0.00039 0.23624 27 A10 0.01538 0.04734 -0.00051 0.26211 28 A11 -0.00249 -0.02818 0.00153 0.32277 29 A12 -0.00924 -0.01456 0.00022 0.33131 30 A13 0.03098 -0.07487 0.00062 0.33841 31 A14 -0.02294 0.01093 0.00055 0.34285 32 A15 -0.00738 0.10675 -0.00011 0.35947 33 A16 -0.01795 0.02610 0.00056 0.36136 34 A17 0.06685 -0.16681 -0.00033 0.36196 35 A18 -0.00184 -0.02682 -0.00240 0.36522 36 A19 0.04658 0.02194 0.00143 0.36775 37 A20 0.06977 -0.07133 -0.00258 0.37496 38 A21 -0.02519 -0.09850 0.00290 0.39962 39 A22 -0.05283 -0.00371 0.00134 0.53237 40 A23 -0.01240 0.01341 0.00329 0.55875 41 A24 0.02198 0.06525 -0.00173 0.62126 42 A25 0.05798 -0.02225 0.00819 0.71351 43 A26 -0.01389 -0.13289 0.000001000.00000 44 A27 0.03295 0.00266 0.000001000.00000 45 A28 -0.01748 -0.00714 0.000001000.00000 46 A29 -0.01836 0.08375 0.000001000.00000 47 A30 0.01038 -0.02595 0.000001000.00000 48 A31 -0.04645 0.05417 0.000001000.00000 49 A32 -0.10856 0.02235 0.000001000.00000 50 D1 0.07492 -0.04343 0.000001000.00000 51 D2 0.08510 0.04682 0.000001000.00000 52 D3 0.12292 -0.08030 0.000001000.00000 53 D4 0.13311 0.00995 0.000001000.00000 54 D5 0.04900 0.01374 0.000001000.00000 55 D6 0.05919 0.10398 0.000001000.00000 56 D7 0.01969 0.06153 0.000001000.00000 57 D8 0.01040 -0.01028 0.000001000.00000 58 D9 0.02197 -0.02606 0.000001000.00000 59 D10 -0.01029 0.03826 0.000001000.00000 60 D11 -0.01958 -0.03355 0.000001000.00000 61 D12 -0.00801 -0.04934 0.000001000.00000 62 D13 0.00152 0.03639 0.000001000.00000 63 D14 -0.00777 -0.03542 0.000001000.00000 64 D15 0.00380 -0.05120 0.000001000.00000 65 D16 -0.04156 0.00905 0.000001000.00000 66 D17 0.03146 -0.07862 0.000001000.00000 67 D18 -0.00366 -0.07101 0.000001000.00000 68 D19 0.00884 -0.05602 0.000001000.00000 69 D20 -0.01284 -0.16442 0.000001000.00000 70 D21 -0.00034 -0.14944 0.000001000.00000 71 D22 -0.07833 0.00896 0.000001000.00000 72 D23 -0.08825 -0.00595 0.000001000.00000 73 D24 -0.17508 0.23136 0.000001000.00000 74 D25 -0.09211 -0.00411 0.000001000.00000 75 D26 -0.10203 -0.01902 0.000001000.00000 76 D27 -0.18886 0.21829 0.000001000.00000 77 D28 0.12790 0.08180 0.000001000.00000 78 D29 0.11958 0.05117 0.000001000.00000 79 D30 0.14189 0.10158 0.000001000.00000 80 D31 0.14696 0.09028 0.000001000.00000 81 D32 0.13864 0.05966 0.000001000.00000 82 D33 0.16095 0.11006 0.000001000.00000 83 D34 0.13366 0.15723 0.000001000.00000 84 D35 0.12534 0.12661 0.000001000.00000 85 D36 0.14765 0.17701 0.000001000.00000 86 D37 -0.06665 -0.08544 0.000001000.00000 87 D38 -0.08053 0.10170 0.000001000.00000 88 D39 0.00255 -0.06258 0.000001000.00000 89 D40 -0.15944 -0.00823 0.000001000.00000 90 D41 -0.17332 0.17891 0.000001000.00000 91 D42 -0.09025 0.01463 0.000001000.00000 92 D43 -0.07364 -0.18684 0.000001000.00000 93 D44 -0.08753 0.00030 0.000001000.00000 94 D45 -0.00445 -0.16398 0.000001000.00000 95 D46 -0.11346 0.06005 0.000001000.00000 96 D47 -0.20408 0.21726 0.000001000.00000 97 D48 -0.18891 0.03641 0.000001000.00000 RFO step: Lambda0=4.295588128D-04 Lambda=-1.71124810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05461799 RMS(Int)= 0.00225819 Iteration 2 RMS(Cart)= 0.00222979 RMS(Int)= 0.00080841 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00080840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57660 0.00294 0.00000 0.02941 0.02958 2.60617 R2 4.21912 0.00646 0.00000 -0.14151 -0.14105 4.07806 R3 2.02037 0.00020 0.00000 -0.01022 -0.00975 2.01062 R4 2.03068 -0.00041 0.00000 -0.00497 -0.00497 2.02571 R5 2.63957 0.00014 0.00000 -0.01168 -0.01132 2.62825 R6 2.03122 0.00014 0.00000 -0.00177 -0.00177 2.02944 R7 2.58682 -0.00031 0.00000 0.01970 0.01988 2.60670 R8 2.03041 -0.00010 0.00000 -0.00007 -0.00007 2.03034 R9 4.11764 0.00262 0.00000 -0.01734 -0.01778 4.09985 R10 2.03090 -0.00018 0.00000 -0.00182 -0.00182 2.02908 R11 2.01865 0.00198 0.00000 0.00410 0.00410 2.02275 R12 2.59768 -0.00121 0.00000 0.01478 0.01555 2.61323 R13 2.03283 -0.00333 0.00000 -0.02791 -0.02668 2.00615 R14 2.03071 -0.00013 0.00000 -0.00219 -0.00219 2.02852 R15 2.02603 0.00058 0.00000 0.00201 0.00201 2.02804 R16 2.01307 0.00339 0.00000 0.02383 0.02383 2.03689 R17 7.17822 0.00012 0.00000 -0.13960 -0.14064 7.03758 A1 1.77750 0.00072 0.00000 0.00457 0.00182 1.77932 A2 2.13284 -0.00019 0.00000 -0.03366 -0.03376 2.09908 A3 2.08708 -0.00005 0.00000 0.02567 0.02560 2.11268 A4 1.43806 0.00057 0.00000 0.02511 0.02654 1.46460 A5 1.79516 0.00059 0.00000 0.00006 0.00192 1.79708 A6 2.00973 -0.00044 0.00000 -0.00455 -0.00510 2.00464 A7 2.13497 -0.00107 0.00000 -0.04603 -0.04578 2.08920 A8 2.06582 0.00073 0.00000 0.02947 0.02926 2.09508 A9 2.05255 0.00047 0.00000 0.01661 0.01658 2.06913 A10 2.11218 0.00035 0.00000 -0.00368 -0.00351 2.10866 A11 2.05838 0.00021 0.00000 0.00984 0.00955 2.06793 A12 2.07614 -0.00039 0.00000 -0.00114 -0.00119 2.07495 A13 1.73106 0.00230 0.00000 0.02063 0.02053 1.75160 A14 2.09466 0.00001 0.00000 0.00929 0.00901 2.10367 A15 2.11357 -0.00060 0.00000 -0.03921 -0.03985 2.07371 A16 1.80436 -0.00055 0.00000 -0.00638 -0.00594 1.79842 A17 1.53914 -0.00152 0.00000 0.02936 0.02976 1.56890 A18 1.99841 0.00041 0.00000 0.01043 0.01009 2.00851 A19 1.89644 0.00045 0.00000 -0.02111 -0.02303 1.87341 A20 1.68337 -0.00080 0.00000 -0.00834 -0.00756 1.67581 A21 1.56514 0.00001 0.00000 0.02473 0.02575 1.59089 A22 2.08292 -0.00069 0.00000 -0.00156 -0.00125 2.08167 A23 2.08355 0.00057 0.00000 0.01558 0.01566 2.09921 A24 2.00450 0.00031 0.00000 -0.01134 -0.01169 1.99281 A25 1.90038 -0.00068 0.00000 0.01896 0.01854 1.91892 A26 1.61126 0.00061 0.00000 0.02448 0.02427 1.63553 A27 1.48384 0.00283 0.00000 0.05564 0.05781 1.54165 A28 2.10156 -0.00082 0.00000 0.01332 0.01202 2.11358 A29 2.10204 0.00021 0.00000 -0.06393 -0.06590 2.03615 A30 2.02931 -0.00028 0.00000 0.01804 0.01565 2.04496 A31 1.20677 0.00035 0.00000 0.04762 0.04746 1.25422 A32 0.60548 0.00090 0.00000 -0.02368 -0.02134 0.58414 D1 -0.98793 0.00031 0.00000 -0.07216 -0.07166 -1.05959 D2 1.88725 0.00098 0.00000 -0.06896 -0.06867 1.81857 D3 0.55512 0.00141 0.00000 -0.04572 -0.04587 0.50926 D4 -2.85289 0.00208 0.00000 -0.04251 -0.04288 -2.89577 D5 -2.94899 -0.00090 0.00000 -0.08725 -0.08752 -3.03652 D6 -0.07382 -0.00023 0.00000 -0.08404 -0.08454 -0.15836 D7 0.68662 0.00086 0.00000 0.10560 0.10585 0.79247 D8 2.83892 0.00005 0.00000 0.13600 0.13592 2.97484 D9 -1.41661 -0.00027 0.00000 0.15234 0.15240 -1.26422 D10 -1.43259 0.00099 0.00000 0.13601 0.13577 -1.29682 D11 0.71970 0.00017 0.00000 0.16641 0.16585 0.88555 D12 2.74736 -0.00015 0.00000 0.18275 0.18232 2.92968 D13 2.85811 0.00135 0.00000 0.13591 0.13581 2.99393 D14 -1.27278 0.00054 0.00000 0.16630 0.16589 -1.10689 D15 0.75487 0.00022 0.00000 0.18264 0.18237 0.93724 D16 -1.17514 -0.00169 0.00000 -0.00051 -0.00212 -1.17726 D17 2.31413 0.00046 0.00000 0.03311 0.03064 2.34477 D18 0.00858 0.00070 0.00000 0.05077 0.05027 0.05885 D19 2.86022 0.00131 0.00000 0.07011 0.06964 2.92986 D20 -2.86851 -0.00001 0.00000 0.04562 0.04530 -2.82321 D21 -0.01687 0.00060 0.00000 0.06497 0.06468 0.04780 D22 1.07234 -0.00097 0.00000 -0.03468 -0.03573 1.03661 D23 3.01585 -0.00008 0.00000 -0.02466 -0.02498 2.99087 D24 -0.55857 -0.00046 0.00000 -0.07435 -0.07414 -0.63270 D25 -1.77641 -0.00169 0.00000 -0.05599 -0.05693 -1.83333 D26 0.16710 -0.00079 0.00000 -0.04597 -0.04617 0.12093 D27 2.87587 -0.00117 0.00000 -0.09567 -0.09533 2.78054 D28 -1.08435 0.00135 0.00000 0.05482 0.05439 -1.02997 D29 1.07923 0.00036 0.00000 0.04137 0.04151 1.12075 D30 3.08599 0.00064 0.00000 0.03258 0.03247 3.11846 D31 3.03447 0.00063 0.00000 0.03881 0.03847 3.07294 D32 -1.08513 -0.00036 0.00000 0.02536 0.02559 -1.05954 D33 0.92163 -0.00008 0.00000 0.01657 0.01655 0.93818 D34 1.03138 0.00062 0.00000 0.02127 0.02112 1.05249 D35 -3.08822 -0.00036 0.00000 0.00782 0.00824 -3.07998 D36 -1.08147 -0.00008 0.00000 -0.00097 -0.00080 -1.08227 D37 0.21785 -0.00165 0.00000 -0.07342 -0.07313 0.14472 D38 -1.60598 -0.00154 0.00000 -0.12428 -0.12403 -1.73001 D39 1.88333 0.00148 0.00000 -0.01889 -0.01973 1.86359 D40 -1.68484 -0.00058 0.00000 -0.04694 -0.04684 -1.73168 D41 2.77451 -0.00046 0.00000 -0.09780 -0.09774 2.67678 D42 -0.01937 0.00256 0.00000 0.00759 0.00656 -0.01281 D43 1.97294 -0.00110 0.00000 -0.04937 -0.04929 1.92365 D44 0.14911 -0.00098 0.00000 -0.10023 -0.10019 0.04892 D45 -2.64477 0.00204 0.00000 0.00515 0.00411 -2.64066 D46 1.06691 0.00120 0.00000 0.03377 0.03374 1.10065 D47 -2.56849 0.00179 0.00000 0.04363 0.04366 -2.52483 D48 -2.63536 0.00076 0.00000 0.12730 0.12802 -2.50733 Item Value Threshold Converged? Maximum Force 0.006462 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.218957 0.001800 NO RMS Displacement 0.054511 0.001200 NO Predicted change in Energy=-9.392455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513429 -0.441146 -0.387468 2 6 0 0.755292 0.698931 -0.221793 3 6 0 -0.632438 0.607589 -0.206977 4 6 0 -1.260880 -0.617752 -0.286760 5 6 0 -0.443110 -1.590813 1.471463 6 6 0 0.931805 -1.617314 1.325829 7 1 0 1.129591 -1.264691 -0.941081 8 1 0 2.581944 -0.411077 -0.307024 9 1 0 1.214037 1.602723 0.133242 10 1 0 -1.198689 1.461157 0.117268 11 1 0 -2.321099 -0.697811 -0.136934 12 1 0 -0.831323 -1.378579 -0.905117 13 1 0 -0.877581 -0.927911 2.177725 14 1 0 -1.024648 -2.472650 1.280520 15 1 0 1.435595 -2.499133 0.978930 16 1 0 1.496834 -0.938710 1.943939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379128 0.000000 3 C 2.395238 1.390812 0.000000 4 C 2.781748 2.408906 1.379407 0.000000 5 C 2.933496 3.089694 2.772359 2.169550 0.000000 6 C 2.158019 2.791287 3.121945 2.899558 1.382860 7 H 1.063976 2.124450 2.673777 2.561448 2.898294 8 H 1.071961 2.139168 3.373416 3.848431 3.702127 9 H 2.130299 1.073935 2.124973 3.351436 3.838703 10 H 3.350985 2.124616 1.074409 2.118719 3.423341 11 H 3.851266 3.379685 2.135544 1.073742 2.628923 12 H 2.577712 2.701912 2.114667 1.070394 2.417413 13 H 3.540351 3.327247 2.846868 2.513326 1.061607 14 H 3.653905 3.934979 3.443014 2.439840 1.073445 15 H 2.471520 3.483125 3.915974 3.523144 2.144100 16 H 2.383969 2.814631 3.398717 3.561463 2.100441 6 7 8 9 10 6 C 0.000000 7 H 2.302682 0.000000 8 H 2.616137 1.800004 0.000000 9 H 3.445368 3.063228 2.473943 0.000000 10 H 3.934032 3.737812 4.240103 2.416928 0.000000 11 H 3.683280 3.588212 4.914364 4.226421 2.446542 12 H 2.853548 1.964547 3.597800 3.761628 3.040449 13 H 2.115391 3.724125 4.290618 3.867672 3.171157 14 H 2.135734 3.321960 4.447233 4.789220 4.105884 15 H 1.073195 2.303026 2.706986 4.193984 4.833819 16 H 1.077878 2.926512 2.553957 3.133286 4.044988 11 12 13 14 15 11 H 0.000000 12 H 1.809139 0.000000 13 H 2.737579 3.115952 0.000000 14 H 2.615343 2.451810 1.792436 0.000000 15 H 4.313080 3.153441 3.042470 2.478800 0.000000 16 H 4.354845 3.705526 2.385920 3.025057 1.835732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415255 1.400754 0.486569 2 6 0 1.278055 0.692291 -0.323153 3 6 0 1.289170 -0.697427 -0.269123 4 6 0 0.399798 -1.380545 0.534077 5 6 0 -1.483048 -0.694011 -0.296891 6 6 0 -1.509308 0.683258 -0.175477 7 1 0 0.113670 1.003362 1.426341 8 1 0 0.319643 2.464557 0.395565 9 1 0 1.757393 1.177583 -1.152648 10 1 0 1.815432 -1.235814 -1.035638 11 1 0 0.317324 -2.449234 0.470633 12 1 0 0.132529 -0.960319 1.481557 13 1 0 -1.346221 -1.128014 -1.256021 14 1 0 -2.034660 -1.308386 0.389076 15 1 0 -2.040424 1.159001 0.626603 16 1 0 -1.374216 1.251349 -1.081481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4915425 3.7117666 2.4252172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.0347053019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.002719 0.002151 -0.018830 Ang= -2.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724266. 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) = -231.601072593 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002132564 -0.001869779 0.011173467 2 6 -0.006266070 -0.004326122 -0.003178222 3 6 0.003301489 0.004670897 0.005672587 4 6 0.003157316 -0.002230716 0.006662794 5 6 -0.005939041 -0.006414133 -0.016275006 6 6 0.007516911 0.016394038 0.003834528 7 1 0.001201761 -0.000276633 -0.009262131 8 1 0.001222129 0.001188818 0.000442355 9 1 0.001425650 0.000709074 -0.004305800 10 1 -0.000186416 0.000212690 -0.000162681 11 1 -0.000324877 0.001250877 -0.001229612 12 1 -0.002715250 -0.003293286 0.000836690 13 1 -0.003232796 0.006053467 0.003734502 14 1 0.001111490 -0.001975147 -0.000168521 15 1 -0.000200350 -0.000102484 0.002063896 16 1 0.002060620 -0.009991562 0.000161154 ------------------------------------------------------------------- Cartesian Forces: Max 0.016394038 RMS 0.005233660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007484966 RMS 0.002144878 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02245 0.00187 0.00889 0.01493 0.01817 Eigenvalues --- 0.02267 0.02506 0.03232 0.03688 0.04042 Eigenvalues --- 0.04167 0.04975 0.05244 0.06249 0.06364 Eigenvalues --- 0.06917 0.07223 0.07895 0.11394 0.12969 Eigenvalues --- 0.13954 0.14193 0.16180 0.18140 0.20200 Eigenvalues --- 0.23588 0.26292 0.32373 0.33160 0.33846 Eigenvalues --- 0.34354 0.35953 0.36138 0.36154 0.36579 Eigenvalues --- 0.36800 0.37768 0.39925 0.52155 0.55125 Eigenvalues --- 0.61709 0.690011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D47 D24 A17 1 0.54810 0.30712 0.22528 0.21357 -0.18202 D41 D43 D20 D27 D36 1 0.17812 -0.17638 -0.17161 0.16258 0.16190 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02314 -0.09884 -0.00073 -0.02245 2 R2 -0.45358 0.30712 0.00118 0.00187 3 R3 -0.01542 0.00654 0.00240 0.00889 4 R4 0.00302 0.00315 -0.00011 0.01493 5 R5 -0.02455 0.07373 0.00096 0.01817 6 R6 0.00113 0.00149 -0.00089 0.02267 7 R7 0.01451 -0.10622 -0.00082 0.02506 8 R8 0.00110 0.00137 -0.00147 0.03232 9 R9 -0.47431 0.54810 0.00085 0.03688 10 R10 0.00335 0.00153 -0.00035 0.04042 11 R11 0.00302 0.00435 0.00256 0.04167 12 R12 0.03974 -0.09056 -0.00160 0.04975 13 R13 -0.01633 -0.00096 0.00079 0.05244 14 R14 0.00188 -0.00460 -0.00138 0.06249 15 R15 0.00159 -0.00003 -0.00142 0.06364 16 R16 0.00157 -0.01918 -0.00054 0.06917 17 R17 -0.03519 0.06428 0.00094 0.07223 18 A1 -0.00891 0.01402 0.00088 0.07895 19 A2 0.02207 0.01492 -0.00046 0.11394 20 A3 -0.02706 0.00306 -0.00256 0.12969 21 A4 0.04031 -0.01053 -0.00228 0.13954 22 A5 0.03644 -0.03334 -0.00184 0.14193 23 A6 -0.01884 -0.00665 -0.00074 0.16180 24 A7 0.02903 0.04310 0.01056 0.18140 25 A8 -0.01609 -0.01033 -0.00329 0.20200 26 A9 -0.00995 -0.01152 0.00116 0.23588 27 A10 0.01989 0.04352 0.00092 0.26292 28 A11 -0.00494 -0.02030 -0.00180 0.32373 29 A12 -0.01168 -0.01030 0.00125 0.33160 30 A13 0.02966 -0.05598 -0.00077 0.33846 31 A14 -0.02514 0.01521 0.00221 0.34354 32 A15 -0.00737 0.10602 -0.00075 0.35953 33 A16 -0.01602 0.03819 -0.00118 0.36138 34 A17 0.06753 -0.18202 0.00137 0.36154 35 A18 -0.00342 -0.02968 0.00421 0.36579 36 A19 0.04550 0.03343 -0.00436 0.36800 37 A20 0.06812 -0.08521 0.00835 0.37768 38 A21 -0.02228 -0.10760 0.00012 0.39925 39 A22 -0.05199 -0.01463 0.00808 0.52155 40 A23 -0.01354 0.02796 0.00431 0.55125 41 A24 0.02272 0.06538 -0.00388 0.61709 42 A25 0.05748 -0.03222 0.00758 0.69001 43 A26 -0.01562 -0.10346 0.000001000.00000 44 A27 0.03732 0.00725 0.000001000.00000 45 A28 -0.01938 -0.01056 0.000001000.00000 46 A29 -0.02181 0.11493 0.000001000.00000 47 A30 0.00749 -0.04856 0.000001000.00000 48 A31 -0.05022 0.01694 0.000001000.00000 49 A32 -0.11128 0.03966 0.000001000.00000 50 D1 0.07893 -0.00590 0.000001000.00000 51 D2 0.09039 0.08451 0.000001000.00000 52 D3 0.12581 -0.00697 0.000001000.00000 53 D4 0.13728 0.08344 0.000001000.00000 54 D5 0.05270 0.02434 0.000001000.00000 55 D6 0.06417 0.11475 0.000001000.00000 56 D7 0.01432 0.02903 0.000001000.00000 57 D8 0.00426 -0.04405 0.000001000.00000 58 D9 0.01391 -0.09234 0.000001000.00000 59 D10 -0.01562 0.01573 0.000001000.00000 60 D11 -0.02569 -0.05735 0.000001000.00000 61 D12 -0.01603 -0.10564 0.000001000.00000 62 D13 -0.00404 0.02426 0.000001000.00000 63 D14 -0.01410 -0.04883 0.000001000.00000 64 D15 -0.00445 -0.09711 0.000001000.00000 65 D16 -0.04231 -0.02595 0.000001000.00000 66 D17 0.02908 -0.05720 0.000001000.00000 67 D18 -0.00391 -0.08252 0.000001000.00000 68 D19 0.00786 -0.03027 0.000001000.00000 69 D20 -0.01416 -0.17161 0.000001000.00000 70 D21 -0.00240 -0.11936 0.000001000.00000 71 D22 -0.08041 -0.00536 0.000001000.00000 72 D23 -0.09017 0.00886 0.000001000.00000 73 D24 -0.17433 0.21357 0.000001000.00000 74 D25 -0.09327 -0.05635 0.000001000.00000 75 D26 -0.10303 -0.04212 0.000001000.00000 76 D27 -0.18719 0.16258 0.000001000.00000 77 D28 0.12871 0.09342 0.000001000.00000 78 D29 0.11677 0.05070 0.000001000.00000 79 D30 0.14166 0.09720 0.000001000.00000 80 D31 0.15026 0.08502 0.000001000.00000 81 D32 0.13832 0.04231 0.000001000.00000 82 D33 0.16321 0.08880 0.000001000.00000 83 D34 0.13825 0.15812 0.000001000.00000 84 D35 0.12631 0.11541 0.000001000.00000 85 D36 0.15120 0.16190 0.000001000.00000 86 D37 -0.07068 -0.07751 0.000001000.00000 87 D38 -0.08222 0.08696 0.000001000.00000 88 D39 -0.00313 -0.03611 0.000001000.00000 89 D40 -0.16100 0.01364 0.000001000.00000 90 D41 -0.17254 0.17812 0.000001000.00000 91 D42 -0.09345 0.05505 0.000001000.00000 92 D43 -0.07414 -0.17638 0.000001000.00000 93 D44 -0.08568 -0.01190 0.000001000.00000 94 D45 -0.00659 -0.13497 0.000001000.00000 95 D46 -0.11731 0.05514 0.000001000.00000 96 D47 -0.20772 0.22528 0.000001000.00000 97 D48 -0.19465 0.03225 0.000001000.00000 RFO step: Lambda0=2.396367941D-05 Lambda=-2.65364062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02487115 RMS(Int)= 0.00124942 Iteration 2 RMS(Cart)= 0.00083598 RMS(Int)= 0.00067259 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00067258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60617 -0.00024 0.00000 0.00545 0.00552 2.61169 R2 4.07806 -0.00169 0.00000 -0.10803 -0.10739 3.97067 R3 2.01062 0.00349 0.00000 0.02504 0.02627 2.03689 R4 2.02571 0.00128 0.00000 0.00188 0.00188 2.02759 R5 2.62825 -0.00255 0.00000 -0.00941 -0.00939 2.61886 R6 2.02944 -0.00022 0.00000 -0.00030 -0.00030 2.02914 R7 2.60670 0.00272 0.00000 0.01311 0.01306 2.61976 R8 2.03034 0.00022 0.00000 -0.00062 -0.00062 2.02972 R9 4.09985 -0.00748 0.00000 0.03287 0.03304 4.13289 R10 2.02908 0.00006 0.00000 -0.00036 -0.00036 2.02872 R11 2.02275 0.00077 0.00000 -0.00139 -0.00139 2.02136 R12 2.61323 0.00615 0.00000 0.01610 0.01548 2.62870 R13 2.00615 0.00609 0.00000 0.04383 0.04451 2.05066 R14 2.02852 0.00105 0.00000 0.00087 0.00087 2.02938 R15 2.02804 -0.00068 0.00000 -0.00192 -0.00192 2.02612 R16 2.03689 -0.00512 0.00000 -0.02594 -0.02594 2.01095 R17 7.03758 0.00146 0.00000 -0.00212 -0.00291 7.03467 A1 1.77932 0.00125 0.00000 0.02088 0.02146 1.80078 A2 2.09908 -0.00110 0.00000 -0.03356 -0.03544 2.06364 A3 2.11268 0.00009 0.00000 0.01091 0.01063 2.12331 A4 1.46460 0.00194 0.00000 0.06130 0.06310 1.52770 A5 1.79708 -0.00065 0.00000 -0.01985 -0.02051 1.77657 A6 2.00464 0.00000 0.00000 -0.00239 -0.00278 2.00185 A7 2.08920 0.00304 0.00000 0.00734 0.00704 2.09623 A8 2.09508 -0.00253 0.00000 -0.01391 -0.01381 2.08126 A9 2.06913 -0.00043 0.00000 0.00869 0.00885 2.07798 A10 2.10866 -0.00182 0.00000 -0.01183 -0.01241 2.09625 A11 2.06793 0.00085 0.00000 0.00973 0.00975 2.07767 A12 2.07495 0.00119 0.00000 0.01059 0.01062 2.08557 A13 1.75160 0.00072 0.00000 -0.00246 -0.00201 1.74958 A14 2.10367 -0.00049 0.00000 0.00370 0.00381 2.10748 A15 2.07371 0.00133 0.00000 -0.00722 -0.00748 2.06624 A16 1.79842 0.00129 0.00000 0.00733 0.00710 1.80551 A17 1.56890 -0.00172 0.00000 -0.01129 -0.01146 1.55744 A18 2.00851 -0.00100 0.00000 0.00600 0.00607 2.01457 A19 1.87341 0.00417 0.00000 -0.00094 -0.00115 1.87226 A20 1.67581 -0.00223 0.00000 -0.07225 -0.07210 1.60371 A21 1.59089 -0.00067 0.00000 -0.00202 -0.00234 1.58855 A22 2.08167 -0.00258 0.00000 0.02157 0.02159 2.10325 A23 2.09921 0.00045 0.00000 0.02431 0.02363 2.12284 A24 1.99281 0.00151 0.00000 -0.01108 -0.01327 1.97953 A25 1.91892 -0.00444 0.00000 0.00386 0.00288 1.92180 A26 1.63553 0.00227 0.00000 0.02899 0.02917 1.66470 A27 1.54165 0.00390 0.00000 0.02800 0.02856 1.57021 A28 2.11358 -0.00079 0.00000 0.00205 0.00155 2.11513 A29 2.03615 0.00250 0.00000 -0.00225 -0.00264 2.03351 A30 2.04496 -0.00249 0.00000 -0.02856 -0.02962 2.01534 A31 1.25422 -0.00217 0.00000 -0.03254 -0.03188 1.22234 A32 0.58414 -0.00005 0.00000 0.02002 0.02169 0.60583 D1 -1.05959 0.00076 0.00000 -0.00424 -0.00438 -1.06397 D2 1.81857 0.00106 0.00000 0.00631 0.00604 1.82461 D3 0.50926 0.00354 0.00000 0.07302 0.07315 0.58241 D4 -2.89577 0.00383 0.00000 0.08357 0.08357 -2.81220 D5 -3.03652 0.00061 0.00000 -0.00004 0.00016 -3.03636 D6 -0.15836 0.00090 0.00000 0.01051 0.01058 -0.14778 D7 0.79247 0.00064 0.00000 0.02459 0.02524 0.81771 D8 2.97484 -0.00061 0.00000 0.04233 0.04275 3.01759 D9 -1.26422 -0.00288 0.00000 0.01534 0.01600 -1.24821 D10 -1.29682 0.00141 0.00000 0.04773 0.04732 -1.24950 D11 0.88555 0.00016 0.00000 0.06547 0.06482 0.95037 D12 2.92968 -0.00211 0.00000 0.03848 0.03808 2.96776 D13 2.99393 0.00101 0.00000 0.03738 0.03746 3.03139 D14 -1.10689 -0.00024 0.00000 0.05512 0.05497 -1.05192 D15 0.93724 -0.00251 0.00000 0.02813 0.02822 0.96546 D16 -1.17726 0.00002 0.00000 -0.02842 -0.02681 -1.20407 D17 2.34477 0.00274 0.00000 0.03682 0.03757 2.38234 D18 0.05885 -0.00177 0.00000 -0.02366 -0.02381 0.03504 D19 2.92986 -0.00067 0.00000 0.01360 0.01355 2.94341 D20 -2.82321 -0.00174 0.00000 -0.03066 -0.03081 -2.85401 D21 0.04780 -0.00064 0.00000 0.00660 0.00656 0.05436 D22 1.03661 -0.00050 0.00000 -0.01216 -0.01207 1.02454 D23 2.99087 0.00140 0.00000 -0.00321 -0.00302 2.98785 D24 -0.63270 0.00077 0.00000 0.00413 0.00413 -0.62858 D25 -1.83333 -0.00156 0.00000 -0.04942 -0.04944 -1.88278 D26 0.12093 0.00035 0.00000 -0.04046 -0.04040 0.08053 D27 2.78054 -0.00028 0.00000 -0.03313 -0.03325 2.74729 D28 -1.02997 0.00218 0.00000 0.02880 0.02823 -1.00173 D29 1.12075 -0.00025 0.00000 0.02024 0.02131 1.14206 D30 3.11846 0.00103 0.00000 0.00376 0.00407 3.12253 D31 3.07294 0.00193 0.00000 0.02294 0.02214 3.09508 D32 -1.05954 -0.00051 0.00000 0.01437 0.01522 -1.04432 D33 0.93818 0.00078 0.00000 -0.00211 -0.00202 0.93616 D34 1.05249 0.00326 0.00000 0.01883 0.01808 1.07057 D35 -3.07998 0.00082 0.00000 0.01026 0.01116 -3.06882 D36 -1.08227 0.00211 0.00000 -0.00622 -0.00608 -1.08835 D37 0.14472 -0.00225 0.00000 -0.03168 -0.03182 0.11290 D38 -1.73001 -0.00144 0.00000 -0.07340 -0.07308 -1.80309 D39 1.86359 0.00106 0.00000 0.00318 0.00308 1.86668 D40 -1.73168 -0.00102 0.00000 0.04857 0.04868 -1.68300 D41 2.67678 -0.00022 0.00000 0.00685 0.00742 2.68419 D42 -0.01281 0.00228 0.00000 0.08343 0.08359 0.07078 D43 1.92365 -0.00012 0.00000 -0.02405 -0.02495 1.89870 D44 0.04892 0.00069 0.00000 -0.06577 -0.06621 -0.01729 D45 -2.64066 0.00319 0.00000 0.01081 0.00996 -2.63071 D46 1.10065 0.00171 0.00000 0.03346 0.03151 1.13216 D47 -2.52483 0.00065 0.00000 0.11117 0.10898 -2.41585 D48 -2.50733 0.00009 0.00000 0.14849 0.14827 -2.35906 Item Value Threshold Converged? Maximum Force 0.007485 0.000450 NO RMS Force 0.002145 0.000300 NO Maximum Displacement 0.102527 0.001800 NO RMS Displacement 0.025139 0.001200 NO Predicted change in Energy=-1.484461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497673 -0.459772 -0.360910 2 6 0 0.746496 0.690714 -0.212002 3 6 0 -0.637408 0.619796 -0.193664 4 6 0 -1.271953 -0.609543 -0.282821 5 6 0 -0.424186 -1.612558 1.465996 6 6 0 0.958825 -1.604152 1.316897 7 1 0 1.099369 -1.253367 -0.971957 8 1 0 2.567760 -0.447569 -0.283465 9 1 0 1.227009 1.591677 0.120212 10 1 0 -1.199933 1.484873 0.104433 11 1 0 -2.331208 -0.692903 -0.129379 12 1 0 -0.837699 -1.361895 -0.906968 13 1 0 -0.909382 -0.918106 2.144155 14 1 0 -1.006698 -2.492634 1.267465 15 1 0 1.489850 -2.484565 1.012844 16 1 0 1.500246 -0.937178 1.944926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382049 0.000000 3 C 2.398334 1.385841 0.000000 4 C 2.774771 2.402045 1.386316 0.000000 5 C 2.891374 3.080785 2.789863 2.187032 0.000000 6 C 2.101190 2.765688 3.126612 2.919711 1.391050 7 H 1.077876 2.116956 2.670369 2.551977 2.897214 8 H 1.072955 2.148907 3.379413 3.843128 3.656440 9 H 2.124425 1.073775 2.125822 3.354492 3.847687 10 H 3.357867 2.125889 1.074084 2.131135 3.471270 11 H 3.842952 3.375423 2.143891 1.073552 2.650983 12 H 2.562415 2.684373 2.115660 1.069658 2.421731 13 H 3.504188 3.298744 2.811496 2.473233 1.085163 14 H 3.613309 3.923801 3.458106 2.453524 1.073903 15 H 2.446844 3.483564 3.951954 3.580783 2.151575 16 H 2.354741 2.805443 3.401074 3.571455 2.094983 6 7 8 9 10 6 C 0.000000 7 H 2.319839 0.000000 8 H 2.547061 1.810940 0.000000 9 H 3.423054 3.050147 2.473680 0.000000 10 H 3.958836 3.734082 4.252095 2.429342 0.000000 11 H 3.707614 3.576718 4.907527 4.235859 2.465190 12 H 2.869105 1.941194 3.580768 3.747226 3.042735 13 H 2.155276 3.722584 4.266763 3.867754 3.165311 14 H 2.157573 3.314560 4.400503 4.794500 4.148560 15 H 1.072176 2.368070 2.644175 4.181103 4.880223 16 H 1.064149 2.961230 2.518934 3.130391 4.067519 11 12 13 14 15 11 H 0.000000 12 H 1.811839 0.000000 13 H 2.690959 3.084062 0.000000 14 H 2.635247 2.456682 1.804770 0.000000 15 H 4.372093 3.219247 3.080580 2.509511 0.000000 16 H 4.363766 3.712098 2.417926 3.027072 1.806458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230476 1.414812 0.487725 2 6 0 1.188965 0.820424 -0.311063 3 6 0 1.367053 -0.553521 -0.277695 4 6 0 0.556539 -1.340472 0.525827 5 6 0 -1.408418 -0.836213 -0.291349 6 6 0 -1.559689 0.542285 -0.182354 7 1 0 0.027914 0.977979 1.452070 8 1 0 0.005551 2.461292 0.413425 9 1 0 1.624663 1.383442 -1.114911 10 1 0 1.978848 -1.018377 -1.028209 11 1 0 0.588521 -2.411296 0.456355 12 1 0 0.246917 -0.950713 1.472606 13 1 0 -1.167178 -1.290073 -1.247065 14 1 0 -1.887427 -1.511192 0.392918 15 1 0 -2.174596 0.974639 0.582187 16 1 0 -1.492772 1.100406 -1.085923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5085135 3.7259952 2.4303656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 229.1294508275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998522 -0.002722 0.002076 -0.054237 Ang= -6.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.602269969 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006704673 -0.018273552 0.006343453 2 6 -0.006185817 0.004514965 -0.000275076 3 6 0.005704237 0.000969043 0.002048262 4 6 0.006653382 -0.004335195 0.012308297 5 6 -0.021325852 0.011249787 -0.013789132 6 6 0.002516507 0.013947456 -0.004590194 7 1 0.006590038 0.004340293 -0.002025920 8 1 0.000367977 0.002847127 -0.000904630 9 1 -0.000011324 0.001501196 -0.002970256 10 1 -0.000015824 -0.000249237 0.000769484 11 1 -0.000417835 0.001406321 -0.001717216 12 1 -0.003491422 -0.003442744 -0.000418707 13 1 0.008286369 -0.007508864 -0.003296564 14 1 0.003691940 -0.002971374 0.001071348 15 1 -0.001833800 -0.002247468 0.000447576 16 1 0.006176098 -0.001747755 0.006999272 ------------------------------------------------------------------- Cartesian Forces: Max 0.021325852 RMS 0.006611696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011853740 RMS 0.002450930 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02598 0.00238 0.01275 0.01570 0.01767 Eigenvalues --- 0.02417 0.02457 0.03191 0.03727 0.03966 Eigenvalues --- 0.04076 0.04984 0.05214 0.06210 0.06380 Eigenvalues --- 0.06981 0.07189 0.07945 0.11432 0.13138 Eigenvalues --- 0.14008 0.14296 0.16204 0.17975 0.20026 Eigenvalues --- 0.23629 0.26714 0.32015 0.33172 0.33845 Eigenvalues --- 0.34369 0.35950 0.36118 0.36147 0.36594 Eigenvalues --- 0.36782 0.37887 0.40015 0.52175 0.55078 Eigenvalues --- 0.61676 0.690091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D48 D24 D27 1 0.43914 0.42682 -0.21561 0.18515 0.18093 D38 D12 D36 A17 D45 1 0.16760 -0.16223 0.15447 -0.14730 -0.14242 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02044 -0.10826 -0.00747 -0.02598 2 R2 -0.45209 0.43914 -0.00045 0.00238 3 R3 -0.02524 -0.00831 0.00089 0.01275 4 R4 0.00300 0.00315 -0.00042 0.01570 5 R5 -0.02414 0.07800 0.00079 0.01767 6 R6 0.00118 0.00251 -0.00125 0.02417 7 R7 0.01679 -0.10599 -0.00067 0.02457 8 R8 0.00115 0.00135 -0.00140 0.03191 9 R9 -0.47288 0.42682 0.00231 0.03727 10 R10 0.00342 0.00238 0.00270 0.03966 11 R11 0.00313 0.00289 -0.00071 0.04076 12 R12 0.04158 -0.08745 -0.00086 0.04984 13 R13 -0.02200 -0.00759 0.00027 0.05214 14 R14 0.00191 -0.00276 0.00022 0.06210 15 R15 0.00171 -0.00165 -0.00339 0.06380 16 R16 0.00262 -0.01846 0.00170 0.06981 17 R17 -0.02934 0.06469 0.00047 0.07189 18 A1 -0.00834 -0.01165 -0.00263 0.07945 19 A2 0.02271 0.06599 -0.00033 0.11432 20 A3 -0.02875 -0.00086 -0.00704 0.13138 21 A4 0.03304 -0.12172 -0.00156 0.14008 22 A5 0.03898 -0.00922 -0.00020 0.14296 23 A6 -0.02090 -0.00129 0.00306 0.16204 24 A7 0.02757 0.05436 0.00044 0.17975 25 A8 -0.01499 -0.01686 -0.00343 0.20026 26 A9 -0.00998 -0.02831 0.00037 0.23629 27 A10 0.02406 0.04278 -0.01107 0.26714 28 A11 -0.00760 -0.02670 -0.00294 0.32015 29 A12 -0.01410 -0.01447 -0.00107 0.33172 30 A13 0.02990 -0.04674 -0.00017 0.33845 31 A14 -0.02729 0.00551 -0.00219 0.34369 32 A15 -0.00446 0.10557 0.00004 0.35950 33 A16 -0.01493 0.02837 0.00045 0.36118 34 A17 0.06724 -0.14730 0.00119 0.36147 35 A18 -0.00387 -0.03540 -0.00158 0.36594 36 A19 0.04351 0.05438 0.00135 0.36782 37 A20 0.07100 0.02290 0.00364 0.37887 38 A21 -0.01868 -0.08596 0.00151 0.40015 39 A22 -0.05682 -0.05619 0.01123 0.52175 40 A23 -0.01151 -0.00644 0.00220 0.55078 41 A24 0.03080 0.06888 -0.00316 0.61676 42 A25 0.05951 -0.05459 0.01059 0.69009 43 A26 -0.01727 -0.12130 0.000001000.00000 44 A27 0.03597 -0.05521 0.000001000.00000 45 A28 -0.02020 0.00429 0.000001000.00000 46 A29 -0.02576 0.13080 0.000001000.00000 47 A30 0.00728 -0.01742 0.000001000.00000 48 A31 -0.04925 0.06363 0.000001000.00000 49 A32 -0.11579 -0.00854 0.000001000.00000 50 D1 0.08341 0.01624 0.000001000.00000 51 D2 0.09354 0.05319 0.000001000.00000 52 D3 0.12361 -0.11423 0.000001000.00000 53 D4 0.13375 -0.07728 0.000001000.00000 54 D5 0.05464 0.03748 0.000001000.00000 55 D6 0.06478 0.07443 0.000001000.00000 56 D7 0.01094 -0.01679 0.000001000.00000 57 D8 0.00186 -0.09608 0.000001000.00000 58 D9 0.01216 -0.12473 0.000001000.00000 59 D10 -0.01982 -0.05428 0.000001000.00000 60 D11 -0.02890 -0.13357 0.000001000.00000 61 D12 -0.01861 -0.16223 0.000001000.00000 62 D13 -0.00728 -0.02696 0.000001000.00000 63 D14 -0.01636 -0.10626 0.000001000.00000 64 D15 -0.00606 -0.13491 0.000001000.00000 65 D16 -0.04094 0.02212 0.000001000.00000 66 D17 0.02651 -0.11779 0.000001000.00000 67 D18 -0.00276 -0.05780 0.000001000.00000 68 D19 0.00670 -0.05202 0.000001000.00000 69 D20 -0.01215 -0.09630 0.000001000.00000 70 D21 -0.00268 -0.09052 0.000001000.00000 71 D22 -0.08332 0.01225 0.000001000.00000 72 D23 -0.09246 0.01640 0.000001000.00000 73 D24 -0.17689 0.18515 0.000001000.00000 74 D25 -0.09372 0.00803 0.000001000.00000 75 D26 -0.10287 0.01218 0.000001000.00000 76 D27 -0.18729 0.18093 0.000001000.00000 77 D28 0.13205 0.05241 0.000001000.00000 78 D29 0.10923 0.01405 0.000001000.00000 79 D30 0.14164 0.08002 0.000001000.00000 80 D31 0.15531 0.05494 0.000001000.00000 81 D32 0.13249 0.01657 0.000001000.00000 82 D33 0.16490 0.08255 0.000001000.00000 83 D34 0.14338 0.12686 0.000001000.00000 84 D35 0.12055 0.08849 0.000001000.00000 85 D36 0.15296 0.15447 0.000001000.00000 86 D37 -0.07225 -0.03186 0.000001000.00000 87 D38 -0.08336 0.16760 0.000001000.00000 88 D39 -0.00647 -0.06929 0.000001000.00000 89 D40 -0.16435 -0.07164 0.000001000.00000 90 D41 -0.17546 0.12782 0.000001000.00000 91 D42 -0.09857 -0.10906 0.000001000.00000 92 D43 -0.07058 -0.10500 0.000001000.00000 93 D44 -0.08169 0.09446 0.000001000.00000 94 D45 -0.00480 -0.14242 0.000001000.00000 95 D46 -0.10646 0.01281 0.000001000.00000 96 D47 -0.20095 0.02876 0.000001000.00000 97 D48 -0.19625 -0.21561 0.000001000.00000 RFO step: Lambda0=1.995362504D-03 Lambda=-2.39437936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03075944 RMS(Int)= 0.00071365 Iteration 2 RMS(Cart)= 0.00062409 RMS(Int)= 0.00024974 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00024974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61169 0.00582 0.00000 -0.01311 -0.01293 2.59876 R2 3.97067 -0.00378 0.00000 0.05756 0.05798 4.02865 R3 2.03689 -0.00303 0.00000 -0.01026 -0.00985 2.02704 R4 2.02759 0.00033 0.00000 0.00130 0.00130 2.02889 R5 2.61886 -0.00408 0.00000 0.01624 0.01631 2.63517 R6 2.02914 0.00034 0.00000 0.00006 0.00006 2.02920 R7 2.61976 0.00164 0.00000 -0.02473 -0.02484 2.59492 R8 2.02972 0.00002 0.00000 0.00056 0.00056 2.03029 R9 4.13289 -0.01185 0.00000 0.09655 0.09664 4.22953 R10 2.02872 0.00006 0.00000 0.00094 0.00094 2.02966 R11 2.02136 0.00125 0.00000 0.00482 0.00482 2.02618 R12 2.62870 0.00485 0.00000 -0.01818 -0.01828 2.61042 R13 2.05066 -0.00881 0.00000 -0.02696 -0.02654 2.02412 R14 2.02938 0.00023 0.00000 -0.00046 -0.00046 2.02892 R15 2.02612 0.00081 0.00000 0.00195 0.00195 2.02806 R16 2.01095 0.00618 0.00000 0.00802 0.00802 2.01897 R17 7.03467 -0.00246 0.00000 0.05003 0.04950 7.08416 A1 1.80078 -0.00165 0.00000 -0.00140 -0.00120 1.79958 A2 2.06364 0.00036 0.00000 0.02875 0.02867 2.09230 A3 2.12331 -0.00091 0.00000 -0.02235 -0.02230 2.10101 A4 1.52770 0.00401 0.00000 -0.01807 -0.01752 1.51018 A5 1.77657 0.00137 0.00000 0.01945 0.01916 1.79573 A6 2.00185 -0.00098 0.00000 -0.00533 -0.00530 1.99656 A7 2.09623 -0.00033 0.00000 0.01109 0.01102 2.10725 A8 2.08126 0.00099 0.00000 0.00143 0.00142 2.08269 A9 2.07798 -0.00060 0.00000 -0.00826 -0.00836 2.06962 A10 2.09625 0.00084 0.00000 0.01812 0.01780 2.11405 A11 2.07767 -0.00015 0.00000 -0.00923 -0.00903 2.06864 A12 2.08557 -0.00059 0.00000 -0.00909 -0.00897 2.07661 A13 1.74958 0.00028 0.00000 -0.00990 -0.00975 1.73983 A14 2.10748 -0.00030 0.00000 -0.00566 -0.00575 2.10173 A15 2.06624 0.00117 0.00000 0.03809 0.03733 2.10357 A16 1.80551 0.00080 0.00000 0.00505 0.00500 1.81051 A17 1.55744 0.00011 0.00000 -0.04018 -0.03954 1.51790 A18 2.01457 -0.00140 0.00000 -0.01131 -0.01172 2.00285 A19 1.87226 0.00171 0.00000 0.00442 0.00407 1.87633 A20 1.60371 0.00068 0.00000 0.01637 0.01652 1.62023 A21 1.58855 0.00027 0.00000 -0.02360 -0.02379 1.56477 A22 2.10325 -0.00148 0.00000 -0.00739 -0.00714 2.09612 A23 2.12284 -0.00067 0.00000 -0.01508 -0.01512 2.10772 A24 1.97953 0.00110 0.00000 0.02518 0.02504 2.00458 A25 1.92180 -0.00127 0.00000 0.00591 0.00549 1.92730 A26 1.66470 0.00061 0.00000 -0.04711 -0.04741 1.61730 A27 1.57021 0.00367 0.00000 0.00143 0.00129 1.57151 A28 2.11513 -0.00199 0.00000 -0.01497 -0.01547 2.09966 A29 2.03351 0.00144 0.00000 0.02890 0.02873 2.06224 A30 2.01534 -0.00081 0.00000 0.00809 0.00773 2.02307 A31 1.22234 -0.00183 0.00000 0.01037 0.01061 1.23295 A32 0.60583 -0.00007 0.00000 -0.02482 -0.02475 0.58108 D1 -1.06397 0.00024 0.00000 0.02077 0.02057 -1.04340 D2 1.82461 0.00039 0.00000 0.03864 0.03850 1.86311 D3 0.58241 0.00411 0.00000 0.00681 0.00708 0.58948 D4 -2.81220 0.00425 0.00000 0.02468 0.02501 -2.78719 D5 -3.03636 0.00023 0.00000 0.00843 0.00850 -3.02785 D6 -0.14778 0.00038 0.00000 0.02630 0.02644 -0.12134 D7 0.81771 0.00175 0.00000 0.00865 0.00860 0.82631 D8 3.01759 -0.00067 0.00000 -0.03060 -0.03053 2.98706 D9 -1.24821 -0.00108 0.00000 -0.02441 -0.02429 -1.27250 D10 -1.24950 0.00054 0.00000 -0.01647 -0.01664 -1.26615 D11 0.95037 -0.00189 0.00000 -0.05572 -0.05578 0.89460 D12 2.96776 -0.00230 0.00000 -0.04953 -0.04953 2.91823 D13 3.03139 0.00063 0.00000 -0.00818 -0.00823 3.02315 D14 -1.05192 -0.00180 0.00000 -0.04742 -0.04737 -1.09929 D15 0.96546 -0.00220 0.00000 -0.04123 -0.04112 0.92434 D16 -1.20407 -0.00033 0.00000 -0.01594 -0.01548 -1.21955 D17 2.38234 0.00330 0.00000 -0.01203 -0.01154 2.37080 D18 0.03504 -0.00023 0.00000 -0.03410 -0.03398 0.00106 D19 2.94341 0.00020 0.00000 -0.03633 -0.03622 2.90719 D20 -2.85401 -0.00061 0.00000 -0.05333 -0.05316 -2.90718 D21 0.05436 -0.00018 0.00000 -0.05556 -0.05541 -0.00104 D22 1.02454 0.00078 0.00000 0.00471 0.00461 1.02915 D23 2.98785 0.00184 0.00000 0.00138 0.00137 2.98922 D24 -0.62858 0.00024 0.00000 0.04818 0.04856 -0.58002 D25 -1.88278 0.00028 0.00000 0.00694 0.00685 -1.87593 D26 0.08053 0.00135 0.00000 0.00361 0.00361 0.08414 D27 2.74729 -0.00026 0.00000 0.05042 0.05080 2.79809 D28 -1.00173 0.00137 0.00000 0.03809 0.03799 -0.96374 D29 1.14206 0.00045 0.00000 0.03761 0.03792 1.17998 D30 3.12253 0.00159 0.00000 0.06235 0.06227 -3.09839 D31 3.09508 0.00126 0.00000 0.04651 0.04646 3.14154 D32 -1.04432 0.00035 0.00000 0.04603 0.04639 -0.99793 D33 0.93616 0.00148 0.00000 0.07076 0.07074 1.00690 D34 1.07057 0.00260 0.00000 0.06811 0.06813 1.13870 D35 -3.06882 0.00169 0.00000 0.06763 0.06806 -3.00077 D36 -1.08835 0.00282 0.00000 0.09236 0.09241 -0.99594 D37 0.11290 -0.00215 0.00000 -0.03031 -0.03023 0.08267 D38 -1.80309 -0.00076 0.00000 0.03624 0.03629 -1.76680 D39 1.86668 0.00222 0.00000 -0.01175 -0.01166 1.85502 D40 -1.68300 -0.00349 0.00000 -0.05034 -0.05029 -1.73329 D41 2.68419 -0.00209 0.00000 0.01621 0.01623 2.70042 D42 0.07078 0.00089 0.00000 -0.03178 -0.03172 0.03906 D43 1.89870 -0.00092 0.00000 -0.06376 -0.06385 1.83485 D44 -0.01729 0.00048 0.00000 0.00280 0.00267 -0.01463 D45 -2.63071 0.00346 0.00000 -0.04520 -0.04529 -2.67599 D46 1.13216 -0.00060 0.00000 -0.00634 -0.00706 1.12510 D47 -2.41585 -0.00333 0.00000 -0.00277 -0.00323 -2.41908 D48 -2.35906 -0.00156 0.00000 -0.06805 -0.06814 -2.42720 Item Value Threshold Converged? Maximum Force 0.011854 0.000450 NO RMS Force 0.002451 0.000300 NO Maximum Displacement 0.111237 0.001800 NO RMS Displacement 0.030794 0.001200 NO Predicted change in Energy=-1.735110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509450 -0.456822 -0.361165 2 6 0 0.753605 0.684789 -0.232278 3 6 0 -0.638918 0.617870 -0.201468 4 6 0 -1.294048 -0.585136 -0.297275 5 6 0 -0.424363 -1.630127 1.480658 6 6 0 0.950313 -1.602355 1.347632 7 1 0 1.143891 -1.276220 -0.949007 8 1 0 2.579064 -0.411887 -0.279810 9 1 0 1.230496 1.600987 0.061348 10 1 0 -1.187353 1.485432 0.116102 11 1 0 -2.353968 -0.641762 -0.133112 12 1 0 -0.888651 -1.380214 -0.891525 13 1 0 -0.910540 -0.972022 2.171907 14 1 0 -0.982884 -2.511490 1.227684 15 1 0 1.478429 -2.469964 1.001051 16 1 0 1.504236 -0.938262 1.975019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375205 0.000000 3 C 2.407478 1.394470 0.000000 4 C 2.807161 2.410356 1.373171 0.000000 5 C 2.916949 3.111365 2.815861 2.238170 0.000000 6 C 2.131869 2.786725 3.139230 2.962703 1.381376 7 H 1.072663 2.124048 2.706436 2.616467 2.913408 8 H 1.073644 2.130085 3.379637 3.877025 3.688351 9 H 2.119177 1.073806 2.128450 3.358730 3.897833 10 H 3.357512 2.128313 1.074382 2.114124 3.485811 11 H 3.874559 3.380322 2.129023 1.074051 2.702683 12 H 2.623895 2.719530 2.128587 1.072207 2.430077 13 H 3.540937 3.360729 2.869572 2.528561 1.071118 14 H 3.599699 3.919577 3.457410 2.476522 1.073659 15 H 2.430912 3.463948 3.932420 3.595116 2.134471 16 H 2.385281 2.840757 3.428083 3.621935 2.107739 6 7 8 9 10 6 C 0.000000 7 H 2.327743 0.000000 8 H 2.592028 1.804056 0.000000 9 H 3.463298 3.050678 2.446771 0.000000 10 H 3.952305 3.767742 4.235855 2.421228 0.000000 11 H 3.746146 3.647360 4.940564 4.232743 2.438863 12 H 2.906021 2.036012 3.651972 3.779723 3.052288 13 H 2.130615 3.748777 4.301395 3.957129 3.215905 14 H 2.139665 3.284365 4.400948 4.813716 4.153651 15 H 1.073206 2.310772 2.662270 4.185350 4.851257 16 H 1.068393 2.965467 2.552759 3.191373 4.071182 11 12 13 14 15 11 H 0.000000 12 H 1.807666 0.000000 13 H 2.739647 3.090585 0.000000 14 H 2.688405 2.404104 1.807416 0.000000 15 H 4.394988 3.220632 3.053180 2.472074 0.000000 16 H 4.406570 3.760093 2.423024 3.036334 1.815321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241627 1.426532 0.486221 2 6 0 1.194589 0.825744 -0.302516 3 6 0 1.364621 -0.558216 -0.285535 4 6 0 0.587887 -1.359042 0.515065 5 6 0 -1.437820 -0.832691 -0.277950 6 6 0 -1.575049 0.539017 -0.189702 7 1 0 0.008057 1.015294 1.448995 8 1 0 0.043748 2.477672 0.393156 9 1 0 1.659299 1.390800 -1.088530 10 1 0 1.954282 -1.012228 -1.060436 11 1 0 0.629508 -2.427976 0.418982 12 1 0 0.243856 -1.006932 1.467582 13 1 0 -1.245052 -1.293386 -1.225523 14 1 0 -1.885059 -1.477610 0.454716 15 1 0 -2.144052 0.976050 0.608426 16 1 0 -1.519718 1.110252 -1.090864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4645618 3.6690791 2.3878599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.2303214519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000869 -0.003912 0.000978 Ang= -0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724198. 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) = -231.602412444 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002429573 -0.003689181 -0.001118367 2 6 -0.004487925 0.001015767 -0.001750006 3 6 0.004505730 0.000615637 0.000806232 4 6 0.002257604 -0.003138640 0.005679017 5 6 -0.004979244 0.000551340 -0.009169686 6 6 -0.001377993 0.005324620 0.001280426 7 1 0.001854079 0.001776945 -0.001697936 8 1 0.000382385 0.000814823 0.000300596 9 1 0.000247084 0.000280746 -0.000392097 10 1 0.000049056 0.000169155 -0.000267635 11 1 -0.000083347 0.000808573 -0.000457979 12 1 -0.000964914 0.000116760 0.001029729 13 1 0.000741288 -0.000090211 -0.000041553 14 1 0.001622116 -0.001294766 0.000978594 15 1 -0.000372953 -0.000799456 0.001288807 16 1 0.003036606 -0.002462113 0.003531860 ------------------------------------------------------------------- Cartesian Forces: Max 0.009169686 RMS 0.002517730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005412924 RMS 0.001095988 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02157 0.00428 0.01163 0.01574 0.01783 Eigenvalues --- 0.02410 0.02460 0.03147 0.03768 0.03885 Eigenvalues --- 0.04103 0.04970 0.05205 0.06223 0.06368 Eigenvalues --- 0.06989 0.07167 0.07928 0.11446 0.13060 Eigenvalues --- 0.14023 0.14347 0.16161 0.17947 0.20030 Eigenvalues --- 0.23599 0.26708 0.32165 0.33176 0.33845 Eigenvalues --- 0.34377 0.35954 0.36131 0.36147 0.36599 Eigenvalues --- 0.36788 0.37918 0.40018 0.52007 0.55102 Eigenvalues --- 0.61659 0.688891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D48 D38 D27 1 0.46983 0.38150 -0.23087 0.18467 0.18086 D24 D12 D15 D11 D36 1 0.17512 -0.17476 -0.15302 -0.14259 0.13932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02093 -0.10504 -0.00158 -0.02157 2 R2 -0.45120 0.46983 -0.00008 0.00428 3 R3 -0.02001 -0.01574 0.00070 0.01163 4 R4 0.00295 0.00500 -0.00009 0.01574 5 R5 -0.02413 0.06553 0.00013 0.01783 6 R6 0.00117 0.00350 -0.00037 0.02410 7 R7 0.01805 -0.10134 -0.00015 0.02460 8 R8 0.00113 0.00150 -0.00023 0.03147 9 R9 -0.47636 0.38150 0.00008 0.03768 10 R10 0.00338 0.00227 0.00103 0.03885 11 R11 0.00294 -0.00292 0.00042 0.04103 12 R12 0.04174 -0.08763 -0.00004 0.04970 13 R13 -0.01795 -0.00356 0.00003 0.05205 14 R14 0.00192 -0.00317 -0.00036 0.06223 15 R15 0.00164 -0.00235 -0.00024 0.06368 16 R16 0.00231 -0.01213 0.00048 0.06989 17 R17 -0.03526 0.06203 0.00040 0.07167 18 A1 -0.01043 -0.01383 -0.00045 0.07928 19 A2 0.02054 0.06304 -0.00074 0.11446 20 A3 -0.02675 0.00155 -0.00131 0.13060 21 A4 0.03717 -0.12168 -0.00058 0.14023 22 A5 0.03806 -0.02053 -0.00010 0.14347 23 A6 -0.02083 0.00605 0.00000 0.16161 24 A7 0.02663 0.05260 0.00155 0.17947 25 A8 -0.01494 -0.01670 -0.00017 0.20030 26 A9 -0.00956 -0.02766 0.00077 0.23599 27 A10 0.02339 0.03989 -0.00042 0.26708 28 A11 -0.00726 -0.02587 -0.00252 0.32165 29 A12 -0.01376 -0.01445 -0.00098 0.33176 30 A13 0.02841 -0.03853 -0.00046 0.33845 31 A14 -0.02579 0.00411 -0.00148 0.34377 32 A15 -0.00346 0.09483 0.00048 0.35954 33 A16 -0.01498 0.03447 -0.00005 0.36131 34 A17 0.06771 -0.13634 0.00062 0.36147 35 A18 -0.00246 -0.04076 -0.00035 0.36599 36 A19 0.04245 0.06123 0.00036 0.36788 37 A20 0.06898 0.03224 0.00067 0.37918 38 A21 -0.01737 -0.07942 -0.00011 0.40018 39 A22 -0.05234 -0.06613 0.00541 0.52007 40 A23 -0.01126 -0.01089 0.00431 0.55102 41 A24 0.02734 0.07494 -0.00417 0.61659 42 A25 0.05715 -0.06846 0.00540 0.68889 43 A26 -0.01564 -0.11663 0.000001000.00000 44 A27 0.03622 -0.06139 0.000001000.00000 45 A28 -0.01697 -0.00113 0.000001000.00000 46 A29 -0.02673 0.13924 0.000001000.00000 47 A30 0.00837 -0.02621 0.000001000.00000 48 A31 -0.04931 0.06225 0.000001000.00000 49 A32 -0.11446 0.00105 0.000001000.00000 50 D1 0.08157 0.01080 0.000001000.00000 51 D2 0.09063 0.04728 0.000001000.00000 52 D3 0.12497 -0.12450 0.000001000.00000 53 D4 0.13402 -0.08802 0.000001000.00000 54 D5 0.05478 0.04628 0.000001000.00000 55 D6 0.06383 0.08276 0.000001000.00000 56 D7 0.01130 -0.02900 0.000001000.00000 57 D8 0.00242 -0.10705 0.000001000.00000 58 D9 0.01232 -0.13923 0.000001000.00000 59 D10 -0.01785 -0.06453 0.000001000.00000 60 D11 -0.02674 -0.14259 0.000001000.00000 61 D12 -0.01683 -0.17476 0.000001000.00000 62 D13 -0.00617 -0.04278 0.000001000.00000 63 D14 -0.01505 -0.12084 0.000001000.00000 64 D15 -0.00514 -0.15302 0.000001000.00000 65 D16 -0.04039 0.03397 0.000001000.00000 66 D17 0.02821 -0.12477 0.000001000.00000 67 D18 -0.00161 -0.03815 0.000001000.00000 68 D19 0.00793 -0.04241 0.000001000.00000 69 D20 -0.00984 -0.07571 0.000001000.00000 70 D21 -0.00030 -0.07996 0.000001000.00000 71 D22 -0.08301 0.01002 0.000001000.00000 72 D23 -0.09247 0.02719 0.000001000.00000 73 D24 -0.17898 0.17512 0.000001000.00000 74 D25 -0.09348 0.01575 0.000001000.00000 75 D26 -0.10293 0.03292 0.000001000.00000 76 D27 -0.18945 0.18086 0.000001000.00000 77 D28 0.12890 0.03812 0.000001000.00000 78 D29 0.11156 -0.00416 0.000001000.00000 79 D30 0.13916 0.06730 0.000001000.00000 80 D31 0.15101 0.03663 0.000001000.00000 81 D32 0.13367 -0.00565 0.000001000.00000 82 D33 0.16127 0.06581 0.000001000.00000 83 D34 0.13779 0.11014 0.000001000.00000 84 D35 0.12045 0.06786 0.000001000.00000 85 D36 0.14805 0.13932 0.000001000.00000 86 D37 -0.07365 -0.01464 0.000001000.00000 87 D38 -0.08498 0.18467 0.000001000.00000 88 D39 -0.00643 -0.06493 0.000001000.00000 89 D40 -0.16383 -0.06519 0.000001000.00000 90 D41 -0.17516 0.13411 0.000001000.00000 91 D42 -0.09661 -0.11548 0.000001000.00000 92 D43 -0.07190 -0.07725 0.000001000.00000 93 D44 -0.08323 0.12205 0.000001000.00000 94 D45 -0.00468 -0.12755 0.000001000.00000 95 D46 -0.11328 0.00737 0.000001000.00000 96 D47 -0.20767 0.00113 0.000001000.00000 97 D48 -0.19758 -0.23087 0.000001000.00000 RFO step: Lambda0=1.145452355D-04 Lambda=-3.24664012D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00922147 RMS(Int)= 0.00005848 Iteration 2 RMS(Cart)= 0.00005704 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59876 0.00130 0.00000 -0.00371 -0.00371 2.59505 R2 4.02865 0.00249 0.00000 0.02976 0.02977 4.05842 R3 2.02704 -0.00113 0.00000 -0.00556 -0.00555 2.02149 R4 2.02889 0.00044 0.00000 0.00186 0.00186 2.03075 R5 2.63517 -0.00385 0.00000 -0.00388 -0.00388 2.63129 R6 2.02920 0.00024 0.00000 0.00088 0.00088 2.03008 R7 2.59492 0.00085 0.00000 -0.00459 -0.00458 2.59034 R8 2.03029 0.00003 0.00000 0.00034 0.00034 2.03063 R9 4.22953 -0.00541 0.00000 0.01866 0.01866 4.24819 R10 2.02966 -0.00003 0.00000 0.00006 0.00006 2.02973 R11 2.02618 -0.00102 0.00000 -0.00356 -0.00356 2.02262 R12 2.61042 0.00072 0.00000 -0.00793 -0.00791 2.60251 R13 2.02412 -0.00029 0.00000 0.00124 0.00125 2.02537 R14 2.02892 -0.00001 0.00000 -0.00053 -0.00053 2.02840 R15 2.02806 0.00005 0.00000 -0.00020 -0.00020 2.02786 R16 2.01897 0.00212 0.00000 0.00363 0.00363 2.02260 R17 7.08416 -0.00020 0.00000 0.02856 0.02854 7.11270 A1 1.79958 0.00000 0.00000 0.00172 0.00169 1.80126 A2 2.09230 0.00006 0.00000 0.00229 0.00227 2.09458 A3 2.10101 -0.00036 0.00000 -0.00616 -0.00617 2.09484 A4 1.51018 0.00117 0.00000 0.00374 0.00376 1.51393 A5 1.79573 0.00001 0.00000 -0.00636 -0.00637 1.78936 A6 1.99656 -0.00020 0.00000 0.00494 0.00495 2.00151 A7 2.10725 0.00011 0.00000 0.00387 0.00388 2.11112 A8 2.08269 -0.00002 0.00000 -0.00231 -0.00231 2.08038 A9 2.06962 -0.00014 0.00000 -0.00194 -0.00194 2.06769 A10 2.11405 -0.00012 0.00000 0.00587 0.00587 2.11992 A11 2.06864 0.00005 0.00000 -0.00351 -0.00351 2.06513 A12 2.07661 0.00012 0.00000 -0.00346 -0.00346 2.07314 A13 1.73983 0.00139 0.00000 0.00075 0.00075 1.74058 A14 2.10173 -0.00018 0.00000 -0.00365 -0.00367 2.09807 A15 2.10357 -0.00009 0.00000 0.00715 0.00714 2.11071 A16 1.81051 -0.00010 0.00000 0.00765 0.00767 1.81818 A17 1.51790 -0.00076 0.00000 -0.01093 -0.01091 1.50699 A18 2.00285 0.00001 0.00000 -0.00233 -0.00230 2.00055 A19 1.87633 0.00136 0.00000 0.00313 0.00311 1.87943 A20 1.62023 -0.00053 0.00000 -0.00417 -0.00416 1.61607 A21 1.56477 0.00055 0.00000 -0.00601 -0.00599 1.55877 A22 2.09612 -0.00104 0.00000 0.00050 0.00050 2.09662 A23 2.10772 -0.00023 0.00000 -0.00583 -0.00584 2.10188 A24 2.00458 0.00074 0.00000 0.00855 0.00852 2.01310 A25 1.92730 -0.00193 0.00000 -0.00175 -0.00175 1.92554 A26 1.61730 0.00117 0.00000 -0.00693 -0.00697 1.61033 A27 1.57151 0.00247 0.00000 -0.00109 -0.00109 1.57041 A28 2.09966 -0.00083 0.00000 -0.00410 -0.00413 2.09553 A29 2.06224 0.00099 0.00000 0.01443 0.01442 2.07666 A30 2.02307 -0.00093 0.00000 -0.00622 -0.00624 2.01682 A31 1.23295 -0.00055 0.00000 -0.00727 -0.00727 1.22568 A32 0.58108 0.00035 0.00000 0.00443 0.00444 0.58552 D1 -1.04340 0.00034 0.00000 0.00806 0.00806 -1.03534 D2 1.86311 0.00008 0.00000 0.00596 0.00596 1.86907 D3 0.58948 0.00175 0.00000 0.01412 0.01414 0.60362 D4 -2.78719 0.00149 0.00000 0.01202 0.01204 -2.77516 D5 -3.02785 0.00050 0.00000 0.01800 0.01799 -3.00986 D6 -0.12134 0.00024 0.00000 0.01590 0.01589 -0.10545 D7 0.82631 0.00091 0.00000 -0.00808 -0.00808 0.81823 D8 2.98706 -0.00003 0.00000 -0.01649 -0.01649 2.97057 D9 -1.27250 -0.00081 0.00000 -0.02294 -0.02293 -1.29543 D10 -1.26615 0.00058 0.00000 -0.01141 -0.01142 -1.27757 D11 0.89460 -0.00037 0.00000 -0.01982 -0.01983 0.87477 D12 2.91823 -0.00114 0.00000 -0.02627 -0.02627 2.89195 D13 3.02315 0.00052 0.00000 -0.01709 -0.01710 3.00606 D14 -1.09929 -0.00043 0.00000 -0.02550 -0.02550 -1.12479 D15 0.92434 -0.00120 0.00000 -0.03195 -0.03194 0.89240 D16 -1.21955 -0.00027 0.00000 -0.00672 -0.00673 -1.22627 D17 2.37080 0.00095 0.00000 -0.00752 -0.00753 2.36328 D18 0.00106 0.00011 0.00000 -0.00372 -0.00371 -0.00265 D19 2.90719 0.00036 0.00000 -0.00951 -0.00951 2.89768 D20 -2.90718 0.00036 0.00000 -0.00158 -0.00157 -2.90875 D21 -0.00104 0.00061 0.00000 -0.00737 -0.00737 -0.00841 D22 1.02915 0.00011 0.00000 -0.00160 -0.00161 1.02754 D23 2.98922 0.00089 0.00000 0.00682 0.00681 2.99604 D24 -0.58002 0.00019 0.00000 0.00943 0.00944 -0.57058 D25 -1.87593 -0.00013 0.00000 0.00421 0.00421 -1.87172 D26 0.08414 0.00064 0.00000 0.01264 0.01264 0.09678 D27 2.79809 -0.00005 0.00000 0.01525 0.01526 2.81335 D28 -0.96374 0.00119 0.00000 0.00557 0.00556 -0.95818 D29 1.17998 0.00021 0.00000 0.00522 0.00522 1.18519 D30 -3.09839 0.00097 0.00000 0.01340 0.01341 -3.08498 D31 3.14154 0.00085 0.00000 0.00637 0.00635 -3.13529 D32 -0.99793 -0.00013 0.00000 0.00603 0.00601 -0.99192 D33 1.00690 0.00063 0.00000 0.01420 0.01420 1.02110 D34 1.13870 0.00103 0.00000 0.01103 0.01104 1.14974 D35 -3.00077 0.00005 0.00000 0.01069 0.01069 -2.99007 D36 -0.99594 0.00081 0.00000 0.01886 0.01889 -0.97706 D37 0.08267 -0.00141 0.00000 0.00091 0.00091 0.08358 D38 -1.76680 -0.00108 0.00000 0.01334 0.01334 -1.75347 D39 1.85502 0.00092 0.00000 0.00554 0.00554 1.86055 D40 -1.73329 -0.00119 0.00000 0.00377 0.00377 -1.72952 D41 2.70042 -0.00086 0.00000 0.01620 0.01619 2.71661 D42 0.03906 0.00114 0.00000 0.00840 0.00839 0.04745 D43 1.83485 0.00007 0.00000 -0.00698 -0.00696 1.82788 D44 -0.01463 0.00040 0.00000 0.00546 0.00546 -0.00917 D45 -2.67599 0.00240 0.00000 -0.00235 -0.00234 -2.67833 D46 1.12510 0.00108 0.00000 -0.00030 -0.00030 1.12480 D47 -2.41908 -0.00031 0.00000 0.00661 0.00666 -2.41242 D48 -2.42720 -0.00016 0.00000 -0.00618 -0.00620 -2.43341 Item Value Threshold Converged? Maximum Force 0.005413 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.028189 0.001800 NO RMS Displacement 0.009218 0.001200 NO Predicted change in Energy=-1.056487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512056 -0.452298 -0.363838 2 6 0 0.751420 0.684445 -0.241188 3 6 0 -0.638893 0.615792 -0.207361 4 6 0 -1.298462 -0.582429 -0.297808 5 6 0 -0.423263 -1.633402 1.486341 6 6 0 0.947498 -1.608259 1.355843 7 1 0 1.158808 -1.271293 -0.954408 8 1 0 2.580882 -0.397171 -0.266894 9 1 0 1.225932 1.603821 0.048027 10 1 0 -1.184507 1.483700 0.114706 11 1 0 -2.359302 -0.628951 -0.136218 12 1 0 -0.900492 -1.386908 -0.880926 13 1 0 -0.910242 -0.972678 2.175552 14 1 0 -0.978296 -2.513812 1.223734 15 1 0 1.469419 -2.474781 0.997679 16 1 0 1.516201 -0.952958 1.982520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373242 0.000000 3 C 2.406633 1.392418 0.000000 4 C 2.814304 2.410435 1.370747 0.000000 5 C 2.926368 3.120361 2.823827 2.248045 0.000000 6 C 2.147621 2.800973 3.147483 2.971739 1.377188 7 H 1.069724 2.121217 2.711254 2.635116 2.931097 8 H 1.074628 2.125437 3.375883 3.883888 3.691474 9 H 2.116394 1.074271 2.125793 3.357359 3.907455 10 H 3.353884 2.124449 1.074563 2.109986 3.489584 11 H 3.882066 3.378258 2.124678 1.074085 2.718431 12 H 2.638420 2.725543 2.129068 1.070323 2.427439 13 H 3.547792 3.368651 2.876655 2.533875 1.071782 14 H 3.601678 3.920046 3.457984 2.479483 1.073381 15 H 2.438440 3.468576 3.930489 3.594502 2.128133 16 H 2.399183 2.865459 3.449781 3.641362 2.114407 6 7 8 9 10 6 C 0.000000 7 H 2.344240 0.000000 8 H 2.601529 1.805286 0.000000 9 H 3.479277 3.045597 2.437012 0.000000 10 H 3.955512 3.771487 4.226280 2.414351 0.000000 11 H 3.757688 3.668670 4.947344 4.227662 2.430309 12 H 2.909846 2.063852 3.671046 3.785379 3.051612 13 H 2.127695 3.763880 4.299383 3.965848 3.218089 14 H 2.132173 3.294749 4.401124 4.816203 4.153621 15 H 1.073099 2.314197 2.674128 4.194773 4.846909 16 H 1.070312 2.975671 2.549962 3.219261 4.088992 11 12 13 14 15 11 H 0.000000 12 H 1.804776 0.000000 13 H 2.749947 3.084435 0.000000 14 H 2.703581 2.388632 1.812645 0.000000 15 H 4.399081 3.213892 3.050653 2.458441 0.000000 16 H 4.428720 3.772008 2.434189 3.038839 1.813297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254394 1.429551 0.484000 2 6 0 1.202681 0.819661 -0.299951 3 6 0 1.363000 -0.563414 -0.284744 4 6 0 0.586673 -1.364934 0.511389 5 6 0 -1.448622 -0.825538 -0.276223 6 6 0 -1.582281 0.542313 -0.188094 7 1 0 0.022070 1.031931 1.449523 8 1 0 0.059803 2.480559 0.372902 9 1 0 1.672814 1.381072 -1.085987 10 1 0 1.945122 -1.017785 -1.065363 11 1 0 0.632778 -2.433345 0.411236 12 1 0 0.234671 -1.020904 1.461826 13 1 0 -1.257708 -1.287420 -1.224344 14 1 0 -1.890406 -1.463814 0.465112 15 1 0 -2.137832 0.977206 0.620468 16 1 0 -1.536378 1.126667 -1.083633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4615459 3.6470118 2.3744812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.0066609006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000057 -0.001102 0.002284 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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) = -231.602559083 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007181 0.000675188 -0.001822883 2 6 0.000014623 0.000645584 -0.000821252 3 6 0.000225890 0.000182880 0.001070666 4 6 0.000635739 -0.000866871 0.003798748 5 6 -0.003662179 0.000491061 -0.006122923 6 6 -0.000079284 0.003856757 0.002403619 7 1 0.000757168 -0.000689146 -0.001497497 8 1 -0.000231092 0.000206961 -0.000377768 9 1 0.000078622 -0.000063021 0.000072251 10 1 -0.000082533 0.000263382 -0.000743320 11 1 -0.000054640 0.000409397 0.000204306 12 1 0.000216306 -0.000552451 0.000313791 13 1 0.000434094 -0.000746657 -0.000558074 14 1 0.000685843 -0.000794813 0.001065380 15 1 -0.000107919 -0.000815510 0.000840146 16 1 0.001176541 -0.002202742 0.002174811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122923 RMS 0.001540888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003576546 RMS 0.000759936 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01814 0.00417 0.01254 0.01616 0.01786 Eigenvalues --- 0.02421 0.02460 0.03140 0.03714 0.03878 Eigenvalues --- 0.04098 0.04969 0.05234 0.06250 0.06381 Eigenvalues --- 0.06974 0.07184 0.07905 0.11415 0.13004 Eigenvalues --- 0.14040 0.14335 0.16169 0.17871 0.20016 Eigenvalues --- 0.23591 0.26740 0.32171 0.33188 0.33852 Eigenvalues --- 0.34347 0.35951 0.36139 0.36187 0.36599 Eigenvalues --- 0.36784 0.37915 0.40145 0.51418 0.54909 Eigenvalues --- 0.61463 0.684861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D48 D12 D24 1 0.50977 0.32416 -0.24391 -0.17831 0.16831 D38 D27 D11 A29 D44 1 0.16673 0.15592 -0.15128 0.14663 0.14509 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02103 -0.10224 0.00042 -0.01814 2 R2 -0.45291 0.50977 -0.00001 0.00417 3 R3 -0.01987 -0.00159 0.00054 0.01254 4 R4 0.00286 -0.00015 -0.00013 0.01616 5 R5 -0.02392 0.07706 0.00016 0.01786 6 R6 0.00113 0.00296 -0.00015 0.02421 7 R7 0.01817 -0.09222 -0.00005 0.02460 8 R8 0.00111 0.00096 -0.00015 0.03140 9 R9 -0.47770 0.32416 0.00046 0.03714 10 R10 0.00337 0.00322 0.00013 0.03878 11 R11 0.00306 0.00605 0.00010 0.04098 12 R12 0.04188 -0.07000 0.00007 0.04969 13 R13 -0.01804 -0.00956 0.00043 0.05234 14 R14 0.00193 -0.00241 0.00010 0.06250 15 R15 0.00163 0.00295 0.00007 0.06381 16 R16 0.00215 -0.01278 0.00023 0.06974 17 R17 -0.03653 0.07410 -0.00008 0.07184 18 A1 -0.01075 -0.02800 -0.00036 0.07905 19 A2 0.02046 0.08387 -0.00050 0.11415 20 A3 -0.02634 0.00427 -0.00038 0.13004 21 A4 0.03711 -0.13086 0.00017 0.14040 22 A5 0.03822 -0.01627 0.00009 0.14335 23 A6 -0.02109 -0.00903 -0.00039 0.16169 24 A7 0.02627 0.05522 0.00069 0.17871 25 A8 -0.01476 -0.01577 0.00001 0.20016 26 A9 -0.00940 -0.02943 0.00030 0.23591 27 A10 0.02299 0.03324 0.00044 0.26740 28 A11 -0.00706 -0.02174 0.00007 0.32171 29 A12 -0.01349 -0.00824 0.00018 0.33188 30 A13 0.02796 -0.02679 0.00018 0.33852 31 A14 -0.02552 0.00280 -0.00046 0.34347 32 A15 -0.00337 0.08951 0.00024 0.35951 33 A16 -0.01505 0.03543 -0.00058 0.36139 34 A17 0.06783 -0.13002 -0.00132 0.36187 35 A18 -0.00246 -0.04228 0.00022 0.36599 36 A19 0.04189 0.07497 0.00006 0.36784 37 A20 0.06950 0.02608 -0.00016 0.37915 38 A21 -0.01698 -0.05224 0.00253 0.40145 39 A22 -0.05248 -0.07144 0.00451 0.51418 40 A23 -0.01054 -0.01401 -0.00194 0.54909 41 A24 0.02742 0.06954 -0.00219 0.61463 42 A25 0.05717 -0.08163 0.00396 0.68486 43 A26 -0.01536 -0.11031 0.000001000.00000 44 A27 0.03533 -0.04524 0.000001000.00000 45 A28 -0.01621 -0.01759 0.000001000.00000 46 A29 -0.02732 0.14663 0.000001000.00000 47 A30 0.00897 -0.02300 0.000001000.00000 48 A31 -0.04900 0.07490 0.000001000.00000 49 A32 -0.11465 -0.00913 0.000001000.00000 50 D1 0.08125 0.00964 0.000001000.00000 51 D2 0.09011 0.05420 0.000001000.00000 52 D3 0.12453 -0.13932 0.000001000.00000 53 D4 0.13339 -0.09476 0.000001000.00000 54 D5 0.05417 0.04840 0.000001000.00000 55 D6 0.06304 0.09296 0.000001000.00000 56 D7 0.01153 -0.00311 0.000001000.00000 57 D8 0.00304 -0.09806 0.000001000.00000 58 D9 0.01328 -0.12510 0.000001000.00000 59 D10 -0.01762 -0.05633 0.000001000.00000 60 D11 -0.02611 -0.15128 0.000001000.00000 61 D12 -0.01588 -0.17831 0.000001000.00000 62 D13 -0.00559 -0.01788 0.000001000.00000 63 D14 -0.01408 -0.11283 0.000001000.00000 64 D15 -0.00385 -0.13986 0.000001000.00000 65 D16 -0.03992 0.05154 0.000001000.00000 66 D17 0.02898 -0.12840 0.000001000.00000 67 D18 -0.00163 -0.03389 0.000001000.00000 68 D19 0.00799 -0.01979 0.000001000.00000 69 D20 -0.00967 -0.07983 0.000001000.00000 70 D21 -0.00006 -0.06573 0.000001000.00000 71 D22 -0.08286 0.01540 0.000001000.00000 72 D23 -0.09275 0.04150 0.000001000.00000 73 D24 -0.17922 0.16831 0.000001000.00000 74 D25 -0.09341 0.00301 0.000001000.00000 75 D26 -0.10330 0.02911 0.000001000.00000 76 D27 -0.18977 0.15592 0.000001000.00000 77 D28 0.12867 0.05474 0.000001000.00000 78 D29 0.11119 0.00759 0.000001000.00000 79 D30 0.13845 0.07509 0.000001000.00000 80 D31 0.15061 0.04948 0.000001000.00000 81 D32 0.13313 0.00233 0.000001000.00000 82 D33 0.16039 0.06983 0.000001000.00000 83 D34 0.13698 0.12384 0.000001000.00000 84 D35 0.11949 0.07670 0.000001000.00000 85 D36 0.14675 0.14420 0.000001000.00000 86 D37 -0.07343 -0.04081 0.000001000.00000 87 D38 -0.08513 0.16673 0.000001000.00000 88 D39 -0.00615 -0.07720 0.000001000.00000 89 D40 -0.16379 -0.09038 0.000001000.00000 90 D41 -0.17549 0.11716 0.000001000.00000 91 D42 -0.09651 -0.12677 0.000001000.00000 92 D43 -0.07159 -0.06245 0.000001000.00000 93 D44 -0.08329 0.14509 0.000001000.00000 94 D45 -0.00431 -0.09883 0.000001000.00000 95 D46 -0.11207 0.02121 0.000001000.00000 96 D47 -0.20728 -0.02240 0.000001000.00000 97 D48 -0.19675 -0.24391 0.000001000.00000 RFO step: Lambda0=9.776218805D-06 Lambda=-1.48197732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423651 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00001741 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59505 0.00068 0.00000 0.00419 0.00419 2.59924 R2 4.05842 0.00308 0.00000 -0.01041 -0.01041 4.04801 R3 2.02149 0.00093 0.00000 0.00316 0.00316 2.02465 R4 2.03075 -0.00025 0.00000 -0.00084 -0.00084 2.02992 R5 2.63129 0.00024 0.00000 -0.00034 -0.00035 2.63094 R6 2.03008 0.00000 0.00000 -0.00018 -0.00018 2.02990 R7 2.59034 0.00040 0.00000 0.00418 0.00417 2.59451 R8 2.03063 0.00003 0.00000 0.00000 0.00000 2.03063 R9 4.24819 -0.00358 0.00000 -0.01479 -0.01480 4.23339 R10 2.02973 0.00007 0.00000 0.00017 0.00017 2.02989 R11 2.02262 0.00032 0.00000 0.00198 0.00198 2.02460 R12 2.60251 0.00112 0.00000 0.00379 0.00378 2.60629 R13 2.02537 -0.00126 0.00000 -0.00107 -0.00107 2.02431 R14 2.02840 0.00004 0.00000 0.00032 0.00032 2.02871 R15 2.02786 0.00033 0.00000 0.00130 0.00130 2.02916 R16 2.02260 0.00055 0.00000 0.00066 0.00066 2.02325 R17 7.11270 0.00026 0.00000 0.02049 0.02050 7.13320 A1 1.80126 -0.00021 0.00000 -0.00110 -0.00111 1.80015 A2 2.09458 0.00039 0.00000 0.00288 0.00287 2.09745 A3 2.09484 -0.00023 0.00000 -0.00312 -0.00312 2.09172 A4 1.51393 0.00026 0.00000 0.00828 0.00828 1.52222 A5 1.78936 0.00036 0.00000 -0.00018 -0.00018 1.78919 A6 2.00151 -0.00033 0.00000 -0.00255 -0.00256 1.99895 A7 2.11112 0.00017 0.00000 -0.00040 -0.00040 2.11073 A8 2.08038 -0.00008 0.00000 0.00036 0.00036 2.08074 A9 2.06769 -0.00013 0.00000 0.00009 0.00009 2.06778 A10 2.11992 -0.00037 0.00000 0.00033 0.00032 2.12025 A11 2.06513 0.00022 0.00000 0.00022 0.00022 2.06535 A12 2.07314 0.00021 0.00000 0.00005 0.00005 2.07319 A13 1.74058 0.00116 0.00000 0.00295 0.00294 1.74352 A14 2.09807 -0.00005 0.00000 -0.00288 -0.00288 2.09518 A15 2.11071 -0.00021 0.00000 -0.00143 -0.00145 2.10925 A16 1.81818 -0.00036 0.00000 0.00066 0.00067 1.81885 A17 1.50699 -0.00081 0.00000 0.00392 0.00393 1.51092 A18 2.00055 0.00022 0.00000 0.00135 0.00134 2.00189 A19 1.87943 0.00123 0.00000 -0.00213 -0.00212 1.87731 A20 1.61607 -0.00069 0.00000 -0.00719 -0.00717 1.60890 A21 1.55877 0.00041 0.00000 0.00413 0.00413 1.56291 A22 2.09662 -0.00064 0.00000 0.00791 0.00791 2.10452 A23 2.10188 -0.00002 0.00000 -0.00218 -0.00218 2.09970 A24 2.01310 0.00028 0.00000 -0.00400 -0.00400 2.00910 A25 1.92554 -0.00131 0.00000 0.00446 0.00446 1.93000 A26 1.61033 0.00078 0.00000 0.00418 0.00420 1.61453 A27 1.57041 0.00192 0.00000 0.00636 0.00637 1.57678 A28 2.09553 -0.00063 0.00000 -0.00521 -0.00524 2.09028 A29 2.07666 0.00050 0.00000 -0.00237 -0.00242 2.07424 A30 2.01682 -0.00047 0.00000 0.00098 0.00094 2.01776 A31 1.22568 -0.00001 0.00000 -0.00730 -0.00729 1.21839 A32 0.58552 0.00012 0.00000 0.00000 -0.00001 0.58551 D1 -1.03534 0.00042 0.00000 0.00272 0.00271 -1.03263 D2 1.86907 0.00024 0.00000 0.00300 0.00300 1.87207 D3 0.60362 0.00072 0.00000 0.01269 0.01269 0.61631 D4 -2.77516 0.00053 0.00000 0.01297 0.01297 -2.76218 D5 -3.00986 0.00024 0.00000 0.00531 0.00531 -3.00456 D6 -0.10545 0.00006 0.00000 0.00559 0.00559 -0.09986 D7 0.81823 0.00081 0.00000 0.00019 0.00020 0.81843 D8 2.97057 0.00010 0.00000 -0.00231 -0.00231 2.96826 D9 -1.29543 -0.00028 0.00000 -0.00097 -0.00097 -1.29640 D10 -1.27757 0.00035 0.00000 -0.00467 -0.00466 -1.28224 D11 0.87477 -0.00036 0.00000 -0.00717 -0.00717 0.86760 D12 2.89195 -0.00073 0.00000 -0.00583 -0.00583 2.88612 D13 3.00606 0.00062 0.00000 -0.00386 -0.00386 3.00220 D14 -1.12479 -0.00009 0.00000 -0.00636 -0.00636 -1.13115 D15 0.89240 -0.00047 0.00000 -0.00502 -0.00502 0.88737 D16 -1.22627 0.00020 0.00000 -0.00268 -0.00270 -1.22897 D17 2.36328 0.00064 0.00000 0.00457 0.00456 2.36783 D18 -0.00265 0.00015 0.00000 0.00187 0.00187 -0.00079 D19 2.89768 0.00046 0.00000 0.00468 0.00468 2.90236 D20 -2.90875 0.00033 0.00000 0.00155 0.00155 -2.90720 D21 -0.00841 0.00063 0.00000 0.00436 0.00436 -0.00405 D22 1.02754 0.00000 0.00000 -0.00165 -0.00165 1.02589 D23 2.99604 0.00035 0.00000 0.00001 0.00000 2.99604 D24 -0.57058 0.00029 0.00000 -0.00779 -0.00779 -0.57837 D25 -1.87172 -0.00031 0.00000 -0.00449 -0.00449 -1.87621 D26 0.09678 0.00004 0.00000 -0.00284 -0.00284 0.09393 D27 2.81335 -0.00001 0.00000 -0.01064 -0.01063 2.80271 D28 -0.95818 0.00090 0.00000 0.00268 0.00268 -0.95551 D29 1.18519 0.00025 0.00000 0.00775 0.00776 1.19296 D30 -3.08498 0.00054 0.00000 0.00388 0.00387 -3.08111 D31 -3.13529 0.00060 0.00000 0.00434 0.00433 -3.13096 D32 -0.99192 -0.00005 0.00000 0.00941 0.00942 -0.98250 D33 1.02110 0.00024 0.00000 0.00553 0.00553 1.02663 D34 1.14974 0.00059 0.00000 0.00195 0.00194 1.15168 D35 -2.99007 -0.00007 0.00000 0.00701 0.00703 -2.98305 D36 -0.97706 0.00023 0.00000 0.00314 0.00314 -0.97392 D37 0.08358 -0.00121 0.00000 -0.00139 -0.00139 0.08219 D38 -1.75347 -0.00094 0.00000 -0.00702 -0.00702 -1.76048 D39 1.86055 0.00058 0.00000 0.00823 0.00821 1.86877 D40 -1.72952 -0.00087 0.00000 0.00529 0.00530 -1.72422 D41 2.71661 -0.00061 0.00000 -0.00034 -0.00032 2.71630 D42 0.04745 0.00092 0.00000 0.01491 0.01491 0.06236 D43 1.82788 0.00010 0.00000 0.00141 0.00140 1.82929 D44 -0.00917 0.00037 0.00000 -0.00423 -0.00422 -0.01339 D45 -2.67833 0.00189 0.00000 0.01102 0.01101 -2.66732 D46 1.12480 0.00094 0.00000 0.00087 0.00085 1.12565 D47 -2.41242 -0.00004 0.00000 0.00480 0.00479 -2.40763 D48 -2.43341 -0.00030 0.00000 0.01131 0.01131 -2.42209 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.016400 0.001800 NO RMS Displacement 0.004236 0.001200 NO Predicted change in Energy=-6.943241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513895 -0.453502 -0.363786 2 6 0 0.752056 0.685139 -0.241347 3 6 0 -0.637988 0.615804 -0.205441 4 6 0 -1.298433 -0.584800 -0.291283 5 6 0 -0.424570 -1.632822 1.485392 6 6 0 0.947826 -1.604991 1.351524 7 1 0 1.167205 -1.271626 -0.962428 8 1 0 2.581787 -0.395609 -0.263145 9 1 0 1.226528 1.605124 0.045636 10 1 0 -1.183981 1.485161 0.112038 11 1 0 -2.359180 -0.628023 -0.127582 12 1 0 -0.903038 -1.388564 -0.879045 13 1 0 -0.918920 -0.972927 2.169250 14 1 0 -0.976427 -2.516119 1.225110 15 1 0 1.466593 -2.475685 0.996855 16 1 0 1.515406 -0.953744 1.984012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375461 0.000000 3 C 2.408130 1.392235 0.000000 4 C 2.816324 2.412415 1.372956 0.000000 5 C 2.927097 3.120740 2.821486 2.240215 0.000000 6 C 2.142113 2.796472 3.141795 2.963998 1.379190 7 H 1.071398 2.126320 2.719218 2.646042 2.942114 8 H 1.074185 2.125183 3.375387 3.884931 3.691376 9 H 2.118525 1.074177 2.125609 3.359273 3.909388 10 H 3.356092 2.124419 1.074561 2.111992 3.490649 11 H 3.884193 3.378924 2.125010 1.074174 2.711831 12 H 2.642233 2.728780 2.131077 1.071372 2.424697 13 H 3.550304 3.369321 2.870914 2.519701 1.071217 14 H 3.602871 3.922525 3.459763 2.476515 1.073549 15 H 2.437786 3.469080 3.928369 3.588887 2.127342 16 H 2.400500 2.867206 3.448811 3.637414 2.115012 6 7 8 9 10 6 C 0.000000 7 H 2.348113 0.000000 8 H 2.596071 1.804839 0.000000 9 H 3.476759 3.048836 2.436186 0.000000 10 H 3.953475 3.779210 4.225998 2.414405 0.000000 11 H 3.752134 3.680569 4.948287 4.227795 2.429827 12 H 2.906540 2.075219 3.675500 3.788437 3.052781 13 H 2.133757 3.774725 4.301719 3.969765 3.216299 14 H 2.132811 3.305941 4.401403 4.819628 4.158396 15 H 1.073787 2.319091 2.675439 4.197076 4.847344 16 H 1.070659 2.983925 2.549195 3.223129 4.091362 11 12 13 14 15 11 H 0.000000 12 H 1.806507 0.000000 13 H 2.732901 3.076541 0.000000 14 H 2.703089 2.388354 1.810013 0.000000 15 H 4.394855 3.211850 3.053435 2.453993 0.000000 16 H 4.424629 3.772935 2.441439 3.037463 1.814708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264809 1.429482 0.483193 2 6 0 1.210937 0.809237 -0.299131 3 6 0 1.357438 -0.575172 -0.282714 4 6 0 0.568367 -1.370296 0.511108 5 6 0 -1.453849 -0.814779 -0.276677 6 6 0 -1.571956 0.556600 -0.189873 7 1 0 0.031840 1.042804 1.454840 8 1 0 0.079641 2.481020 0.365486 9 1 0 1.689068 1.365564 -1.083826 10 1 0 1.940873 -1.035544 -1.058821 11 1 0 0.606725 -2.438922 0.409048 12 1 0 0.221467 -1.023715 1.463673 13 1 0 -1.261607 -1.286660 -1.218949 14 1 0 -1.906574 -1.445485 0.464779 15 1 0 -2.129967 0.993587 0.616777 16 1 0 -1.525937 1.136917 -1.088442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4565225 3.6567260 2.3763941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.9982739819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000545 0.000778 0.004473 Ang= 0.52 deg. Keep R1 ints in memory in canonical form, NReq=4724198. 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) = -231.602690688 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039688 -0.000960934 -0.000426756 2 6 -0.002098129 0.000101462 -0.001079601 3 6 0.001829201 0.000303549 0.000643842 4 6 0.001872969 -0.001701564 0.004458435 5 6 -0.005400848 0.001240414 -0.008855310 6 6 0.000821313 0.004362644 0.001712961 7 1 0.000636822 0.000370357 -0.000868666 8 1 0.000217821 0.000224367 -0.000500660 9 1 0.000164968 -0.000081656 0.000110229 10 1 -0.000074995 0.000188962 -0.000566707 11 1 -0.000025175 0.000199597 0.000032566 12 1 -0.000180859 0.000053587 0.000531037 13 1 0.001265435 -0.000661054 0.000513936 14 1 0.000841372 -0.000906545 0.001163982 15 1 -0.000104584 -0.000419248 0.001278197 16 1 0.001274377 -0.002313940 0.001852515 ------------------------------------------------------------------- Cartesian Forces: Max 0.008855310 RMS 0.001986910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004597976 RMS 0.000791726 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03000 0.00424 0.00977 0.01618 0.02016 Eigenvalues --- 0.02425 0.02586 0.03175 0.03610 0.03901 Eigenvalues --- 0.04138 0.05014 0.05326 0.06273 0.06424 Eigenvalues --- 0.06935 0.07180 0.07857 0.11331 0.13011 Eigenvalues --- 0.14093 0.14350 0.16128 0.17759 0.19988 Eigenvalues --- 0.23573 0.26724 0.32124 0.33193 0.33868 Eigenvalues --- 0.34259 0.35876 0.36014 0.36155 0.36598 Eigenvalues --- 0.36778 0.37929 0.39770 0.48664 0.54588 Eigenvalues --- 0.60853 0.674121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D48 D3 D24 1 0.47508 0.42258 -0.22832 -0.21795 0.19941 D27 D4 D38 A4 D42 1 0.19184 -0.18033 0.16508 -0.16278 -0.15596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02060 -0.10703 -0.00223 -0.03000 2 R2 -0.45189 0.47508 -0.00055 0.00424 3 R3 -0.02077 -0.00966 0.00167 0.00977 4 R4 0.00291 -0.00229 0.00018 0.01618 5 R5 -0.02402 0.09475 -0.00068 0.02016 6 R6 0.00115 0.00216 0.00007 0.02425 7 R7 0.01832 -0.10340 0.00033 0.02586 8 R8 0.00112 0.00099 0.00010 0.03175 9 R9 -0.47613 0.42258 0.00029 0.03610 10 R10 0.00338 0.00139 -0.00014 0.03901 11 R11 0.00301 0.01393 0.00015 0.04138 12 R12 0.04205 -0.09490 -0.00006 0.05014 13 R13 -0.01824 -0.01819 -0.00020 0.05326 14 R14 0.00194 -0.00263 0.00002 0.06273 15 R15 0.00160 0.00252 0.00004 0.06424 16 R16 0.00215 -0.00451 0.00024 0.06935 17 R17 -0.03665 -0.11002 0.00003 0.07180 18 A1 -0.01065 -0.02209 -0.00032 0.07857 19 A2 0.02021 0.05910 -0.00068 0.11331 20 A3 -0.02627 0.03029 0.00092 0.13011 21 A4 0.03650 -0.16278 -0.00035 0.14093 22 A5 0.03844 -0.00789 -0.00015 0.14350 23 A6 -0.02123 -0.00380 -0.00015 0.16128 24 A7 0.02612 0.03636 -0.00127 0.17759 25 A8 -0.01470 -0.00233 -0.00026 0.19988 26 A9 -0.00933 -0.02556 0.00022 0.23573 27 A10 0.02339 0.02896 0.00014 0.26724 28 A11 -0.00732 -0.02073 -0.00125 0.32124 29 A12 -0.01368 -0.00605 -0.00024 0.33193 30 A13 0.02806 -0.06119 -0.00045 0.33868 31 A14 -0.02582 0.02674 -0.00070 0.34259 32 A15 -0.00349 0.07988 0.00095 0.35876 33 A16 -0.01474 0.03318 -0.00050 0.36014 34 A17 0.06750 -0.12641 -0.00009 0.36155 35 A18 -0.00269 -0.04251 0.00023 0.36598 36 A19 0.04179 0.06328 -0.00005 0.36778 37 A20 0.06940 0.03528 -0.00059 0.37929 38 A21 -0.01655 -0.07134 0.00135 0.39770 39 A22 -0.05317 -0.09389 0.00529 0.48664 40 A23 -0.01030 0.01928 -0.00117 0.54588 41 A24 0.02811 0.06735 -0.00264 0.60853 42 A25 0.05762 -0.08222 0.00256 0.67412 43 A26 -0.01532 -0.10921 0.000001000.00000 44 A27 0.03505 -0.07728 0.000001000.00000 45 A28 -0.01634 0.03256 0.000001000.00000 46 A29 -0.02810 0.10103 0.000001000.00000 47 A30 0.00861 -0.00953 0.000001000.00000 48 A31 -0.04866 0.10762 0.000001000.00000 49 A32 -0.11478 0.01582 0.000001000.00000 50 D1 0.08173 -0.02746 0.000001000.00000 51 D2 0.09056 0.01015 0.000001000.00000 52 D3 0.12442 -0.21795 0.000001000.00000 53 D4 0.13325 -0.18033 0.000001000.00000 54 D5 0.05421 -0.01665 0.000001000.00000 55 D6 0.06304 0.02096 0.000001000.00000 56 D7 0.01134 0.00193 0.000001000.00000 57 D8 0.00307 -0.03857 0.000001000.00000 58 D9 0.01307 -0.05510 0.000001000.00000 59 D10 -0.01746 -0.01776 0.000001000.00000 60 D11 -0.02573 -0.05825 0.000001000.00000 61 D12 -0.01573 -0.07479 0.000001000.00000 62 D13 -0.00562 0.02261 0.000001000.00000 63 D14 -0.01390 -0.01788 0.000001000.00000 64 D15 -0.00389 -0.03442 0.000001000.00000 65 D16 -0.04035 0.07290 0.000001000.00000 66 D17 0.02842 -0.12605 0.000001000.00000 67 D18 -0.00174 -0.03728 0.000001000.00000 68 D19 0.00773 -0.02783 0.000001000.00000 69 D20 -0.00974 -0.07762 0.000001000.00000 70 D21 -0.00027 -0.06817 0.000001000.00000 71 D22 -0.08362 0.02874 0.000001000.00000 72 D23 -0.09332 0.03836 0.000001000.00000 73 D24 -0.17959 0.19941 0.000001000.00000 74 D25 -0.09400 0.02117 0.000001000.00000 75 D26 -0.10370 0.03078 0.000001000.00000 76 D27 -0.18998 0.19184 0.000001000.00000 77 D28 0.12933 0.01068 0.000001000.00000 78 D29 0.11044 -0.06045 0.000001000.00000 79 D30 0.13858 0.00453 0.000001000.00000 80 D31 0.15146 -0.00541 0.000001000.00000 81 D32 0.13258 -0.07654 0.000001000.00000 82 D33 0.16071 -0.01156 0.000001000.00000 83 D34 0.13803 0.06858 0.000001000.00000 84 D35 0.11914 -0.00255 0.000001000.00000 85 D36 0.14728 0.06243 0.000001000.00000 86 D37 -0.07387 -0.01383 0.000001000.00000 87 D38 -0.08558 0.16508 0.000001000.00000 88 D39 -0.00708 -0.11240 0.000001000.00000 89 D40 -0.16448 -0.05739 0.000001000.00000 90 D41 -0.17620 0.12152 0.000001000.00000 91 D42 -0.09769 -0.15596 0.000001000.00000 92 D43 -0.07151 -0.05253 0.000001000.00000 93 D44 -0.08322 0.12639 0.000001000.00000 94 D45 -0.00472 -0.15110 0.000001000.00000 95 D46 -0.11118 0.01059 0.000001000.00000 96 D47 -0.20700 -0.00240 0.000001000.00000 97 D48 -0.19788 -0.22832 0.000001000.00000 RFO step: Lambda0=1.647894618D-04 Lambda=-4.89474039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01797649 RMS(Int)= 0.00025570 Iteration 2 RMS(Cart)= 0.00024345 RMS(Int)= 0.00009636 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59924 0.00043 0.00000 -0.00993 -0.00994 2.58931 R2 4.04801 0.00168 0.00000 0.07702 0.07712 4.12513 R3 2.02465 0.00008 0.00000 0.00226 0.00238 2.02702 R4 2.02992 0.00018 0.00000 0.00041 0.00041 2.03032 R5 2.63094 -0.00169 0.00000 0.00245 0.00245 2.63340 R6 2.02990 0.00003 0.00000 0.00055 0.00055 2.03045 R7 2.59451 0.00010 0.00000 -0.00385 -0.00384 2.59067 R8 2.03063 0.00002 0.00000 0.00007 0.00007 2.03070 R9 4.23339 -0.00460 0.00000 -0.02145 -0.02151 4.21188 R10 2.02989 0.00002 0.00000 0.00087 0.00087 2.03077 R11 2.02460 -0.00040 0.00000 -0.00228 -0.00228 2.02232 R12 2.60629 0.00145 0.00000 0.00069 0.00068 2.60698 R13 2.02431 -0.00046 0.00000 0.00422 0.00432 2.02862 R14 2.02871 0.00003 0.00000 0.00016 0.00016 2.02888 R15 2.02916 -0.00013 0.00000 0.00019 0.00019 2.02935 R16 2.02325 0.00036 0.00000 -0.00518 -0.00518 2.01808 R17 7.13320 -0.00031 0.00000 0.06818 0.06810 7.20129 A1 1.80015 -0.00006 0.00000 -0.00731 -0.00736 1.79279 A2 2.09745 0.00000 0.00000 0.01749 0.01728 2.11473 A3 2.09172 -0.00009 0.00000 -0.00507 -0.00524 2.08648 A4 1.52222 0.00059 0.00000 -0.01612 -0.01585 1.50637 A5 1.78919 0.00017 0.00000 -0.00579 -0.00580 1.78338 A6 1.99895 -0.00022 0.00000 0.00168 0.00149 2.00044 A7 2.11073 0.00034 0.00000 0.01240 0.01240 2.12313 A8 2.08074 -0.00026 0.00000 -0.00593 -0.00597 2.07477 A9 2.06778 -0.00011 0.00000 -0.00482 -0.00482 2.06296 A10 2.12025 -0.00043 0.00000 0.00410 0.00413 2.12438 A11 2.06535 0.00027 0.00000 -0.00353 -0.00357 2.06178 A12 2.07319 0.00021 0.00000 -0.00157 -0.00157 2.07162 A13 1.74352 0.00119 0.00000 0.00938 0.00941 1.75293 A14 2.09518 -0.00003 0.00000 -0.00755 -0.00757 2.08761 A15 2.10925 -0.00017 0.00000 0.00828 0.00829 2.11754 A16 1.81885 -0.00042 0.00000 0.00017 0.00023 1.81908 A17 1.51092 -0.00064 0.00000 -0.00441 -0.00450 1.50642 A18 2.00189 0.00011 0.00000 -0.00257 -0.00257 1.99932 A19 1.87731 0.00114 0.00000 0.01227 0.01221 1.88952 A20 1.60890 -0.00019 0.00000 0.01293 0.01286 1.62176 A21 1.56291 0.00041 0.00000 0.00274 0.00285 1.56576 A22 2.10452 -0.00091 0.00000 -0.00139 -0.00144 2.10308 A23 2.09970 -0.00004 0.00000 -0.01258 -0.01272 2.08698 A24 2.00910 0.00044 0.00000 0.00308 0.00285 2.01195 A25 1.93000 -0.00162 0.00000 -0.00941 -0.00950 1.92050 A26 1.61453 0.00087 0.00000 -0.00859 -0.00878 1.60575 A27 1.57678 0.00200 0.00000 -0.00796 -0.00774 1.56904 A28 2.09028 -0.00056 0.00000 -0.01248 -0.01267 2.07761 A29 2.07424 0.00066 0.00000 0.02785 0.02780 2.10204 A30 2.01776 -0.00067 0.00000 -0.00334 -0.00346 2.01430 A31 1.21839 -0.00019 0.00000 -0.00235 -0.00234 1.21605 A32 0.58551 -0.00002 0.00000 -0.00777 -0.00747 0.57804 D1 -1.03263 0.00020 0.00000 0.01365 0.01364 -1.01899 D2 1.87207 0.00005 0.00000 0.02100 0.02097 1.89304 D3 0.61631 0.00087 0.00000 -0.00503 -0.00509 0.61122 D4 -2.76218 0.00072 0.00000 0.00231 0.00224 -2.75994 D5 -3.00456 0.00007 0.00000 0.02873 0.02868 -2.97588 D6 -0.09986 -0.00008 0.00000 0.03607 0.03601 -0.06385 D7 0.81843 0.00072 0.00000 -0.02230 -0.02227 0.79616 D8 2.96826 0.00004 0.00000 -0.04304 -0.04301 2.92525 D9 -1.29640 -0.00050 0.00000 -0.04704 -0.04701 -1.34342 D10 -1.28224 0.00058 0.00000 -0.03583 -0.03582 -1.31806 D11 0.86760 -0.00010 0.00000 -0.05657 -0.05657 0.81103 D12 2.88612 -0.00064 0.00000 -0.06056 -0.06057 2.82555 D13 3.00220 0.00067 0.00000 -0.03370 -0.03373 2.96848 D14 -1.13115 -0.00001 0.00000 -0.05444 -0.05447 -1.18562 D15 0.88737 -0.00056 0.00000 -0.05843 -0.05847 0.82890 D16 -1.22897 0.00010 0.00000 0.00728 0.00730 -1.22167 D17 2.36783 0.00082 0.00000 -0.02272 -0.02288 2.34495 D18 -0.00079 0.00015 0.00000 0.01017 0.01007 0.00928 D19 2.90236 0.00038 0.00000 0.00507 0.00499 2.90735 D20 -2.90720 0.00032 0.00000 0.00305 0.00296 -2.90424 D21 -0.00405 0.00055 0.00000 -0.00205 -0.00212 -0.00617 D22 1.02589 0.00007 0.00000 -0.00318 -0.00323 1.02266 D23 2.99604 0.00038 0.00000 0.00034 0.00031 2.99635 D24 -0.57837 0.00015 0.00000 -0.00525 -0.00529 -0.58366 D25 -1.87621 -0.00016 0.00000 0.00219 0.00213 -1.87408 D26 0.09393 0.00014 0.00000 0.00572 0.00568 0.09961 D27 2.80271 -0.00009 0.00000 0.00012 0.00007 2.80279 D28 -0.95551 0.00083 0.00000 0.00022 0.00010 -0.95540 D29 1.19296 0.00006 0.00000 0.00701 0.00714 1.20009 D30 -3.08111 0.00051 0.00000 0.01032 0.01030 -3.07081 D31 -3.13096 0.00052 0.00000 0.00445 0.00432 -3.12664 D32 -0.98250 -0.00026 0.00000 0.01124 0.01135 -0.97115 D33 1.02663 0.00019 0.00000 0.01455 0.01451 1.04114 D34 1.15168 0.00059 0.00000 0.00820 0.00808 1.15976 D35 -2.98305 -0.00019 0.00000 0.01500 0.01512 -2.96793 D36 -0.97392 0.00027 0.00000 0.01830 0.01828 -0.95564 D37 0.08219 -0.00118 0.00000 0.01034 0.01039 0.09258 D38 -1.76048 -0.00085 0.00000 0.03472 0.03473 -1.72576 D39 1.86877 0.00061 0.00000 0.00839 0.00835 1.87712 D40 -1.72422 -0.00129 0.00000 -0.01359 -0.01351 -1.73773 D41 2.71630 -0.00096 0.00000 0.01080 0.01082 2.72712 D42 0.06236 0.00050 0.00000 -0.01554 -0.01555 0.04681 D43 1.82929 0.00005 0.00000 0.01634 0.01626 1.84555 D44 -0.01339 0.00038 0.00000 0.04073 0.04059 0.02721 D45 -2.66732 0.00183 0.00000 0.01439 0.01422 -2.65310 D46 1.12565 0.00088 0.00000 -0.00285 -0.00299 1.12266 D47 -2.40763 -0.00048 0.00000 -0.03477 -0.03500 -2.44263 D48 -2.42209 -0.00048 0.00000 -0.05536 -0.05535 -2.47745 Item Value Threshold Converged? Maximum Force 0.004598 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.073169 0.001800 NO RMS Displacement 0.017994 0.001200 NO Predicted change in Energy=-1.717834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527631 -0.435421 -0.375409 2 6 0 0.751178 0.686925 -0.253283 3 6 0 -0.639816 0.612897 -0.213413 4 6 0 -1.300054 -0.586521 -0.283545 5 6 0 -0.433114 -1.628627 1.485668 6 6 0 0.940982 -1.617259 1.363632 7 1 0 1.205925 -1.271471 -0.965419 8 1 0 2.591929 -0.359658 -0.249437 9 1 0 1.218520 1.613338 0.025704 10 1 0 -1.184784 1.484285 0.100371 11 1 0 -2.360986 -0.619252 -0.115635 12 1 0 -0.916377 -1.399742 -0.863822 13 1 0 -0.923780 -0.973905 2.180643 14 1 0 -0.980908 -2.514570 1.225439 15 1 0 1.437897 -2.490651 0.984825 16 1 0 1.534517 -0.987551 1.989442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370202 0.000000 3 C 2.413097 1.393533 0.000000 4 C 2.833209 2.414567 1.370925 0.000000 5 C 2.954974 3.128623 2.820290 2.228830 0.000000 6 C 2.182925 2.821295 3.155882 2.966118 1.379552 7 H 1.072655 2.132897 2.742830 2.685896 2.970158 8 H 1.074402 2.117478 3.375105 3.898738 3.711032 9 H 2.110415 1.074469 2.124023 3.358308 3.920425 10 H 3.356908 2.123395 1.074601 2.109245 3.489166 11 H 3.901617 3.377959 2.119004 1.074636 2.701796 12 H 2.672384 2.740014 2.133128 1.070168 2.409571 13 H 3.582287 3.389371 2.886189 2.522671 1.073501 14 H 3.630199 3.928907 3.459435 2.469061 1.073635 15 H 2.466223 3.478718 3.922330 3.568031 2.120049 16 H 2.428459 2.906424 3.484498 3.655419 2.129868 6 7 8 9 10 6 C 0.000000 7 H 2.369440 0.000000 8 H 2.628532 1.806943 0.000000 9 H 3.507682 3.050346 2.419642 0.000000 10 H 3.966647 3.800735 4.217351 2.407925 0.000000 11 H 3.753298 3.724295 4.961517 4.221054 2.419705 12 H 2.908376 2.128601 3.710452 3.798381 3.052756 13 H 2.135123 3.810761 4.317731 3.990870 3.230844 14 H 2.125541 3.335775 4.425389 4.828713 4.159109 15 H 1.073886 2.311636 2.719618 4.220279 4.843637 16 H 1.067920 2.986602 2.554398 3.274254 4.131968 11 12 13 14 15 11 H 0.000000 12 H 1.804396 0.000000 13 H 2.732075 3.074111 0.000000 14 H 2.700987 2.368970 1.813651 0.000000 15 H 4.375460 3.185935 3.050904 2.430860 0.000000 16 H 4.443190 3.783900 2.465760 3.040205 1.810497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343104 1.435497 0.475595 2 6 0 1.249689 0.758336 -0.297069 3 6 0 1.333028 -0.632557 -0.276896 4 6 0 0.505540 -1.392862 0.508365 5 6 0 -1.484260 -0.762599 -0.273396 6 6 0 -1.565780 0.612024 -0.190151 7 1 0 0.074775 1.084280 1.452956 8 1 0 0.200483 2.489550 0.324039 9 1 0 1.758891 1.286143 -1.082318 10 1 0 1.898499 -1.117533 -1.051369 11 1 0 0.505288 -2.462014 0.399943 12 1 0 0.165330 -1.042380 1.460562 13 1 0 -1.325496 -1.242597 -1.220391 14 1 0 -1.963140 -1.367996 0.472835 15 1 0 -2.088056 1.054059 0.637535 16 1 0 -1.514496 1.211455 -1.072481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4336733 3.6346744 2.3547847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5207724985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.001709 -0.000754 0.020623 Ang= 2.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.602789416 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601257 -0.002003253 -0.000800050 2 6 -0.001139833 0.001308882 -0.001253669 3 6 0.000728729 -0.000540750 0.000512106 4 6 -0.000141817 0.000773172 0.002087457 5 6 0.000773507 0.000870930 -0.002551810 6 6 -0.004246085 -0.000124773 -0.000577413 7 1 -0.000358833 0.001366202 0.000493650 8 1 0.000235286 -0.000112050 -0.001368029 9 1 -0.000010986 -0.000168172 0.000719967 10 1 -0.000081461 0.000098509 -0.000466737 11 1 0.000139203 -0.000373768 0.000295479 12 1 0.001063818 -0.000221004 0.000087585 13 1 0.001449954 -0.001147571 -0.001316348 14 1 -0.000106019 -0.000058364 0.000531517 15 1 0.000666123 -0.000073633 0.001016855 16 1 0.000427157 0.000405644 0.002589441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246085 RMS 0.001139125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505379 RMS 0.000635215 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02978 0.00533 0.01128 0.01565 0.01814 Eigenvalues --- 0.02374 0.02487 0.03131 0.03453 0.03914 Eigenvalues --- 0.04115 0.05013 0.05324 0.06298 0.06410 Eigenvalues --- 0.06937 0.07195 0.07838 0.11244 0.12891 Eigenvalues --- 0.14089 0.14372 0.16116 0.17949 0.20011 Eigenvalues --- 0.23588 0.26670 0.32103 0.33183 0.33858 Eigenvalues --- 0.34215 0.35816 0.36003 0.36157 0.36616 Eigenvalues --- 0.36805 0.38014 0.39675 0.47695 0.54574 Eigenvalues --- 0.60674 0.672451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D48 1 0.47014 0.45976 0.22178 0.20206 -0.19274 D3 D45 D38 A17 D4 1 -0.18061 -0.16628 0.14646 -0.14544 -0.14167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02168 -0.10506 -0.00044 -0.02978 2 R2 -0.45381 0.45976 -0.00014 0.00533 3 R3 -0.01856 -0.01531 -0.00022 0.01128 4 R4 0.00289 -0.00097 -0.00015 0.01565 5 R5 -0.02417 0.09212 -0.00028 0.01814 6 R6 0.00113 0.00250 0.00011 0.02374 7 R7 0.01756 -0.10970 0.00038 0.02487 8 R8 0.00112 0.00108 -0.00016 0.03131 9 R9 -0.47600 0.47014 0.00011 0.03453 10 R10 0.00334 0.00097 -0.00027 0.03914 11 R11 0.00309 0.01278 -0.00013 0.04115 12 R12 0.04102 -0.10722 -0.00052 0.05013 13 R13 -0.01789 -0.02365 0.00027 0.05324 14 R14 0.00193 -0.00333 0.00016 0.06298 15 R15 0.00159 0.00222 0.00010 0.06410 16 R16 0.00235 0.00262 -0.00026 0.06937 17 R17 -0.03995 -0.10028 0.00065 0.07195 18 A1 -0.01065 -0.01446 0.00032 0.07838 19 A2 0.01962 0.04957 0.00004 0.11244 20 A3 -0.02539 0.02215 -0.00037 0.12891 21 A4 0.03847 -0.13846 0.00019 0.14089 22 A5 0.03781 -0.00416 0.00019 0.14372 23 A6 -0.02011 -0.00660 -0.00060 0.16116 24 A7 0.02556 0.03759 0.00090 0.17949 25 A8 -0.01465 -0.00418 -0.00009 0.20011 26 A9 -0.00894 -0.02504 -0.00018 0.23588 27 A10 0.02144 0.03288 -0.00079 0.26670 28 A11 -0.00633 -0.02065 -0.00126 0.32103 29 A12 -0.01258 -0.00742 0.00013 0.33183 30 A13 0.02755 -0.06247 -0.00016 0.33858 31 A14 -0.02480 0.02860 -0.00124 0.34215 32 A15 -0.00497 0.08710 -0.00138 0.35816 33 A16 -0.01464 0.03418 -0.00067 0.36003 34 A17 0.06732 -0.14544 -0.00033 0.36157 35 A18 -0.00256 -0.04271 -0.00105 0.36616 36 A19 0.04178 0.06038 0.00143 0.36805 37 A20 0.06897 0.01857 0.00226 0.38014 38 A21 -0.01733 -0.08293 0.00180 0.39675 39 A22 -0.05287 -0.09080 0.00182 0.47695 40 A23 -0.01073 0.02159 -0.00258 0.54574 41 A24 0.02594 0.07501 -0.00255 0.60674 42 A25 0.05670 -0.07551 0.00134 0.67245 43 A26 -0.01397 -0.12065 0.000001000.00000 44 A27 0.03379 -0.05604 0.000001000.00000 45 A28 -0.01518 0.02834 0.000001000.00000 46 A29 -0.02787 0.10084 0.000001000.00000 47 A30 0.00931 -0.02058 0.000001000.00000 48 A31 -0.04784 0.10109 0.000001000.00000 49 A32 -0.11331 0.01823 0.000001000.00000 50 D1 0.07992 -0.01881 0.000001000.00000 51 D2 0.08857 0.02013 0.000001000.00000 52 D3 0.12454 -0.18061 0.000001000.00000 53 D4 0.13319 -0.14167 0.000001000.00000 54 D5 0.05243 -0.01397 0.000001000.00000 55 D6 0.06108 0.02498 0.000001000.00000 56 D7 0.01263 0.01878 0.000001000.00000 57 D8 0.00490 -0.02493 0.000001000.00000 58 D9 0.01530 -0.04942 0.000001000.00000 59 D10 -0.01551 -0.00013 0.000001000.00000 60 D11 -0.02324 -0.04384 0.000001000.00000 61 D12 -0.01284 -0.06833 0.000001000.00000 62 D13 -0.00395 0.03551 0.000001000.00000 63 D14 -0.01167 -0.00821 0.000001000.00000 64 D15 -0.00128 -0.03270 0.000001000.00000 65 D16 -0.04112 0.05285 0.000001000.00000 66 D17 0.02957 -0.11216 0.000001000.00000 67 D18 -0.00283 -0.06049 0.000001000.00000 68 D19 0.00718 -0.03915 0.000001000.00000 69 D20 -0.01066 -0.10175 0.000001000.00000 70 D21 -0.00065 -0.08041 0.000001000.00000 71 D22 -0.08318 0.02838 0.000001000.00000 72 D23 -0.09302 0.03966 0.000001000.00000 73 D24 -0.17913 0.22178 0.000001000.00000 74 D25 -0.09413 0.00866 0.000001000.00000 75 D26 -0.10396 0.01994 0.000001000.00000 76 D27 -0.19007 0.20206 0.000001000.00000 77 D28 0.12876 0.03698 0.000001000.00000 78 D29 0.11245 -0.03709 0.000001000.00000 79 D30 0.13878 0.03389 0.000001000.00000 80 D31 0.15004 0.01888 0.000001000.00000 81 D32 0.13373 -0.05519 0.000001000.00000 82 D33 0.16006 0.01579 0.000001000.00000 83 D34 0.13656 0.09771 0.000001000.00000 84 D35 0.12025 0.02364 0.000001000.00000 85 D36 0.14658 0.09462 0.000001000.00000 86 D37 -0.07356 -0.04051 0.000001000.00000 87 D38 -0.08589 0.14646 0.000001000.00000 88 D39 -0.00624 -0.11219 0.000001000.00000 89 D40 -0.16346 -0.06086 0.000001000.00000 90 D41 -0.17578 0.12612 0.000001000.00000 91 D42 -0.09614 -0.13254 0.000001000.00000 92 D43 -0.07297 -0.09460 0.000001000.00000 93 D44 -0.08529 0.09237 0.000001000.00000 94 D45 -0.00565 -0.16628 0.000001000.00000 95 D46 -0.11405 0.01725 0.000001000.00000 96 D47 -0.20863 0.03899 0.000001000.00000 97 D48 -0.19785 -0.19274 0.000001000.00000 RFO step: Lambda0=6.575277240D-06 Lambda=-1.29355830D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463629 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58931 0.00119 0.00000 0.00051 0.00051 2.58982 R2 4.12513 0.00220 0.00000 0.01668 0.01667 4.14180 R3 2.02702 -0.00099 0.00000 -0.00457 -0.00457 2.02245 R4 2.03032 0.00006 0.00000 -0.00064 -0.00064 2.02969 R5 2.63340 -0.00082 0.00000 0.00114 0.00114 2.63454 R6 2.03045 0.00004 0.00000 0.00017 0.00017 2.03062 R7 2.59067 -0.00057 0.00000 -0.00193 -0.00193 2.58875 R8 2.03070 -0.00002 0.00000 -0.00003 -0.00003 2.03067 R9 4.21188 -0.00197 0.00000 -0.00151 -0.00151 4.21037 R10 2.03077 -0.00008 0.00000 -0.00030 -0.00030 2.03046 R11 2.02232 0.00050 0.00000 0.00124 0.00124 2.02356 R12 2.60698 -0.00251 0.00000 -0.00753 -0.00753 2.59944 R13 2.02862 -0.00150 0.00000 -0.00598 -0.00598 2.02265 R14 2.02888 -0.00003 0.00000 0.00013 0.00013 2.02901 R15 2.02935 0.00001 0.00000 -0.00014 -0.00014 2.02921 R16 2.01808 0.00199 0.00000 0.00555 0.00555 2.02363 R17 7.20129 -0.00087 0.00000 -0.00305 -0.00305 7.19824 A1 1.79279 -0.00061 0.00000 -0.00184 -0.00185 1.79094 A2 2.11473 0.00000 0.00000 -0.00058 -0.00058 2.11415 A3 2.08648 -0.00007 0.00000 0.00062 0.00062 2.08710 A4 1.50637 0.00040 0.00000 -0.00107 -0.00107 1.50530 A5 1.78338 0.00089 0.00000 0.00513 0.00514 1.78852 A6 2.00044 -0.00019 0.00000 -0.00103 -0.00104 1.99941 A7 2.12313 -0.00003 0.00000 -0.00018 -0.00018 2.12294 A8 2.07477 0.00002 0.00000 -0.00052 -0.00053 2.07424 A9 2.06296 -0.00007 0.00000 -0.00093 -0.00094 2.06202 A10 2.12438 -0.00024 0.00000 -0.00138 -0.00138 2.12300 A11 2.06178 0.00020 0.00000 0.00070 0.00070 2.06248 A12 2.07162 0.00005 0.00000 0.00091 0.00091 2.07253 A13 1.75293 0.00084 0.00000 -0.00059 -0.00060 1.75233 A14 2.08761 0.00019 0.00000 0.00378 0.00379 2.09140 A15 2.11754 -0.00036 0.00000 -0.00154 -0.00154 2.11600 A16 1.81908 -0.00062 0.00000 -0.00140 -0.00140 1.81768 A17 1.50642 -0.00058 0.00000 -0.00084 -0.00084 1.50557 A18 1.99932 0.00028 0.00000 -0.00131 -0.00132 1.99800 A19 1.88952 0.00051 0.00000 0.00032 0.00031 1.88983 A20 1.62176 -0.00012 0.00000 0.00387 0.00389 1.62565 A21 1.56576 0.00015 0.00000 -0.00336 -0.00335 1.56240 A22 2.10308 -0.00035 0.00000 -0.00582 -0.00583 2.09726 A23 2.08698 0.00006 0.00000 0.00197 0.00197 2.08895 A24 2.01195 0.00006 0.00000 0.00381 0.00381 2.01576 A25 1.92050 -0.00012 0.00000 -0.00065 -0.00064 1.91985 A26 1.60575 -0.00010 0.00000 -0.00355 -0.00354 1.60221 A27 1.56904 0.00126 0.00000 0.00162 0.00162 1.57066 A28 2.07761 0.00010 0.00000 0.00581 0.00581 2.08343 A29 2.10204 -0.00047 0.00000 -0.00587 -0.00587 2.09617 A30 2.01430 -0.00008 0.00000 0.00123 0.00123 2.01553 A31 1.21605 -0.00002 0.00000 -0.00034 -0.00033 1.21572 A32 0.57804 0.00011 0.00000 0.00433 0.00434 0.58239 D1 -1.01899 0.00049 0.00000 0.00530 0.00531 -1.01368 D2 1.89304 0.00012 0.00000 -0.00304 -0.00304 1.89000 D3 0.61122 0.00059 0.00000 0.00274 0.00274 0.61396 D4 -2.75994 0.00021 0.00000 -0.00561 -0.00561 -2.76555 D5 -2.97588 -0.00015 0.00000 -0.00008 -0.00008 -2.97595 D6 -0.06385 -0.00052 0.00000 -0.00842 -0.00842 -0.07227 D7 0.79616 0.00038 0.00000 -0.00281 -0.00282 0.79334 D8 2.92525 0.00040 0.00000 0.00179 0.00179 2.92704 D9 -1.34342 0.00037 0.00000 0.00303 0.00303 -1.34039 D10 -1.31806 0.00033 0.00000 -0.00186 -0.00187 -1.31993 D11 0.81103 0.00036 0.00000 0.00274 0.00273 0.81377 D12 2.82555 0.00032 0.00000 0.00398 0.00397 2.82953 D13 2.96848 0.00042 0.00000 -0.00073 -0.00073 2.96775 D14 -1.18562 0.00045 0.00000 0.00388 0.00388 -1.18174 D15 0.82890 0.00041 0.00000 0.00512 0.00512 0.83401 D16 -1.22167 -0.00011 0.00000 -0.00012 -0.00012 -1.22180 D17 2.34495 0.00056 0.00000 0.00217 0.00217 2.34712 D18 0.00928 0.00018 0.00000 -0.00628 -0.00628 0.00300 D19 2.90735 0.00024 0.00000 -0.00504 -0.00504 2.90231 D20 -2.90424 0.00054 0.00000 0.00196 0.00196 -2.90228 D21 -0.00617 0.00060 0.00000 0.00320 0.00320 -0.00297 D22 1.02266 0.00003 0.00000 0.00829 0.00828 1.03095 D23 2.99635 -0.00007 0.00000 0.00782 0.00781 3.00417 D24 -0.58366 0.00028 0.00000 0.00997 0.00997 -0.57369 D25 -1.87408 -0.00005 0.00000 0.00706 0.00706 -1.86701 D26 0.09961 -0.00015 0.00000 0.00660 0.00660 0.10621 D27 2.80279 0.00019 0.00000 0.00875 0.00875 2.81154 D28 -0.95540 0.00032 0.00000 -0.00623 -0.00623 -0.96163 D29 1.20009 0.00003 0.00000 -0.01082 -0.01082 1.18928 D30 -3.07081 0.00009 0.00000 -0.00711 -0.00712 -3.07792 D31 -3.12664 -0.00001 0.00000 -0.00960 -0.00960 -3.13624 D32 -0.97115 -0.00030 0.00000 -0.01418 -0.01419 -0.98533 D33 1.04114 -0.00023 0.00000 -0.01048 -0.01048 1.03065 D34 1.15976 -0.00012 0.00000 -0.00797 -0.00797 1.15180 D35 -2.96793 -0.00041 0.00000 -0.01256 -0.01256 -2.98048 D36 -0.95564 -0.00034 0.00000 -0.00885 -0.00886 -0.96450 D37 0.09258 -0.00081 0.00000 0.00296 0.00295 0.09554 D38 -1.72576 -0.00065 0.00000 0.00484 0.00484 -1.72092 D39 1.87712 0.00047 0.00000 0.00163 0.00163 1.87875 D40 -1.73773 -0.00084 0.00000 0.00073 0.00073 -1.73700 D41 2.72712 -0.00068 0.00000 0.00262 0.00262 2.72973 D42 0.04681 0.00044 0.00000 -0.00059 -0.00059 0.04621 D43 1.84555 -0.00027 0.00000 -0.00011 -0.00011 1.84543 D44 0.02721 -0.00011 0.00000 0.00177 0.00177 0.02898 D45 -2.65310 0.00101 0.00000 -0.00144 -0.00144 -2.65454 D46 1.12266 0.00053 0.00000 -0.00404 -0.00402 1.11864 D47 -2.44263 -0.00001 0.00000 -0.00354 -0.00353 -2.44615 D48 -2.47745 -0.00007 0.00000 -0.00911 -0.00911 -2.48656 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.016427 0.001800 NO RMS Displacement 0.004638 0.001200 NO Predicted change in Energy=-6.153291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528198 -0.434469 -0.379665 2 6 0 0.751230 0.687743 -0.256543 3 6 0 -0.640135 0.612472 -0.211211 4 6 0 -1.297646 -0.587116 -0.284065 5 6 0 -0.434196 -1.627303 1.486975 6 6 0 0.936002 -1.620472 1.365745 7 1 0 1.206172 -1.268631 -0.967778 8 1 0 2.592646 -0.358363 -0.258130 9 1 0 1.218278 1.613140 0.026619 10 1 0 -1.185121 1.482025 0.107530 11 1 0 -2.358782 -0.625797 -0.119775 12 1 0 -0.908438 -1.399440 -0.863122 13 1 0 -0.915955 -0.970567 2.181402 14 1 0 -0.986713 -2.510293 1.226405 15 1 0 1.435443 -2.491720 0.985539 16 1 0 1.527779 -0.988392 1.995836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370474 0.000000 3 C 2.413738 1.394136 0.000000 4 C 2.831578 2.413279 1.369905 0.000000 5 C 2.959423 3.131218 2.818305 2.228031 0.000000 6 C 2.191747 2.827333 3.155477 2.962917 1.375567 7 H 1.070235 2.130781 2.742224 2.683473 2.974099 8 H 1.074063 2.117818 3.375736 3.897098 3.717172 9 H 2.110408 1.074559 2.124053 3.356714 3.919666 10 H 3.357441 2.124356 1.074583 2.108875 3.483487 11 H 3.900354 3.378796 2.120240 1.074475 2.699758 12 H 2.664975 2.734733 2.131845 1.070822 2.408274 13 H 3.580552 3.387193 2.882133 2.524133 1.070338 14 H 3.635007 3.930269 3.455216 2.465118 1.073705 15 H 2.470762 3.481364 3.921255 3.564994 2.119953 16 H 2.439228 2.913017 3.483342 3.652670 2.125203 6 7 8 9 10 6 C 0.000000 7 H 2.375313 0.000000 8 H 2.640901 1.804023 0.000000 9 H 3.511294 3.048537 2.420082 0.000000 10 H 3.963301 3.800089 4.218087 2.408332 0.000000 11 H 3.748566 3.720381 4.960574 4.222514 2.423233 12 H 2.901493 2.121235 3.702356 3.793442 3.053122 13 H 2.125422 3.809147 4.316988 3.984167 3.223136 14 H 2.123212 3.341393 4.432432 4.827440 4.150885 15 H 1.073812 2.316022 2.727093 4.220967 4.840341 16 H 1.070859 2.994156 2.571233 3.277435 4.126559 11 12 13 14 15 11 H 0.000000 12 H 1.804046 0.000000 13 H 2.737888 3.074591 0.000000 14 H 2.691858 2.367751 1.813224 0.000000 15 H 4.370301 3.178742 3.045171 2.434173 0.000000 16 H 4.439892 3.778591 2.450834 3.038235 1.813621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366016 1.432850 0.475310 2 6 0 1.261906 0.741717 -0.297939 3 6 0 1.322384 -0.650980 -0.279106 4 6 0 0.486897 -1.395927 0.510613 5 6 0 -1.494384 -0.743795 -0.272565 6 6 0 -1.561039 0.627637 -0.189406 7 1 0 0.094509 1.086593 1.450909 8 1 0 0.240289 2.488951 0.325459 9 1 0 1.773949 1.260677 -1.087349 10 1 0 1.875980 -1.145291 -1.056227 11 1 0 0.469688 -2.465587 0.410478 12 1 0 0.151897 -1.033842 1.461048 13 1 0 -1.342173 -1.218401 -1.219773 14 1 0 -1.977437 -1.345910 0.473733 15 1 0 -2.074124 1.080795 0.637917 16 1 0 -1.503255 1.222999 -1.077631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4363683 3.6290430 2.3548121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5370318086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000700 -0.000485 0.006598 Ang= 0.76 deg. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.602866808 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504442 0.001095215 -0.001100065 2 6 0.000206926 0.000244525 -0.000143108 3 6 0.000004686 -0.000771765 0.000080154 4 6 -0.000364316 0.000797304 0.000829949 5 6 0.000284468 -0.001331890 -0.002931269 6 6 -0.000606622 0.000888294 0.001345572 7 1 -0.001035608 -0.000318878 -0.000053933 8 1 0.000438475 -0.000056050 -0.000936977 9 1 0.000017297 -0.000165330 0.000496314 10 1 -0.000073216 0.000136561 -0.000603565 11 1 0.000093219 -0.000114050 0.000567948 12 1 0.000790334 0.000142891 0.000400077 13 1 -0.000382426 0.000161602 -0.000078937 14 1 -0.000266638 0.000143683 0.000512915 15 1 0.000561677 -0.000026429 0.000897824 16 1 -0.000172699 -0.000825684 0.000717100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931269 RMS 0.000724638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946941 RMS 0.000393630 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03771 0.00563 0.01066 0.01653 0.02015 Eigenvalues --- 0.02374 0.02573 0.03194 0.03457 0.03854 Eigenvalues --- 0.04121 0.05198 0.05298 0.06295 0.06445 Eigenvalues --- 0.06877 0.07133 0.07875 0.11253 0.12829 Eigenvalues --- 0.14074 0.14342 0.15988 0.17991 0.20030 Eigenvalues --- 0.23607 0.27186 0.32055 0.33178 0.33849 Eigenvalues --- 0.34079 0.35452 0.35973 0.36146 0.36614 Eigenvalues --- 0.36742 0.38285 0.39373 0.47268 0.54360 Eigenvalues --- 0.60241 0.671251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D27 D48 1 0.50665 0.45405 0.23641 0.20839 -0.18566 D3 D45 A17 D4 D38 1 -0.17246 -0.15285 -0.14914 -0.14537 0.14428 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02175 -0.11220 0.00050 -0.03771 2 R2 -0.45515 0.50665 -0.00068 0.00563 3 R3 -0.01794 -0.00399 -0.00027 0.01066 4 R4 0.00290 0.00368 -0.00015 0.01653 5 R5 -0.02413 0.09906 -0.00011 0.02015 6 R6 0.00111 0.00258 0.00000 0.02374 7 R7 0.01747 -0.11457 -0.00017 0.02573 8 R8 0.00110 0.00038 -0.00001 0.03194 9 R9 -0.47691 0.45405 0.00005 0.03457 10 R10 0.00333 0.00042 -0.00023 0.03854 11 R11 0.00302 0.00893 0.00002 0.04121 12 R12 0.04107 -0.10249 -0.00002 0.05198 13 R13 -0.01741 -0.00722 0.00013 0.05298 14 R14 0.00190 -0.00561 0.00009 0.06295 15 R15 0.00157 0.00101 0.00014 0.06445 16 R16 0.00211 -0.00681 -0.00032 0.06877 17 R17 -0.04041 -0.07327 0.00016 0.07133 18 A1 -0.01081 -0.01299 0.00001 0.07875 19 A2 0.01976 0.04394 -0.00016 0.11253 20 A3 -0.02539 0.02090 -0.00043 0.12829 21 A4 0.03878 -0.13806 0.00024 0.14074 22 A5 0.03755 0.01463 0.00015 0.14342 23 A6 -0.02028 -0.00839 -0.00067 0.15988 24 A7 0.02558 0.03481 0.00007 0.17991 25 A8 -0.01460 -0.00500 0.00018 0.20030 26 A9 -0.00888 -0.02358 0.00031 0.23607 27 A10 0.02123 0.02925 0.00145 0.27186 28 A11 -0.00624 -0.01969 -0.00035 0.32055 29 A12 -0.01248 -0.00306 0.00007 0.33178 30 A13 0.02765 -0.05411 -0.00024 0.33849 31 A14 -0.02477 0.03899 -0.00056 0.34079 32 A15 -0.00494 0.07114 -0.00117 0.35452 33 A16 -0.01487 0.02095 -0.00021 0.35973 34 A17 0.06747 -0.14914 -0.00013 0.36146 35 A18 -0.00239 -0.03530 -0.00003 0.36614 36 A19 0.04175 0.06197 0.00024 0.36742 37 A20 0.06926 0.01483 -0.00031 0.38285 38 A21 -0.01761 -0.08660 0.00135 0.39373 39 A22 -0.05233 -0.09607 -0.00178 0.47268 40 A23 -0.01082 0.03980 -0.00072 0.54360 41 A24 0.02555 0.06405 -0.00162 0.60241 42 A25 0.05676 -0.08434 0.00086 0.67125 43 A26 -0.01417 -0.11318 0.000001000.00000 44 A27 0.03402 -0.04733 0.000001000.00000 45 A28 -0.01531 0.03962 0.000001000.00000 46 A29 -0.02756 0.09501 0.000001000.00000 47 A30 0.00939 -0.03039 0.000001000.00000 48 A31 -0.04797 0.09856 0.000001000.00000 49 A32 -0.11327 0.02989 0.000001000.00000 50 D1 0.07930 -0.01061 0.000001000.00000 51 D2 0.08820 0.01648 0.000001000.00000 52 D3 0.12412 -0.17246 0.000001000.00000 53 D4 0.13303 -0.14537 0.000001000.00000 54 D5 0.05229 -0.02959 0.000001000.00000 55 D6 0.06120 -0.00250 0.000001000.00000 56 D7 0.01287 0.01375 0.000001000.00000 57 D8 0.00484 -0.01623 0.000001000.00000 58 D9 0.01521 -0.04996 0.000001000.00000 59 D10 -0.01537 0.00002 0.000001000.00000 60 D11 -0.02340 -0.02996 0.000001000.00000 61 D12 -0.01304 -0.06369 0.000001000.00000 62 D13 -0.00391 0.03763 0.000001000.00000 63 D14 -0.01194 0.00765 0.000001000.00000 64 D15 -0.00158 -0.02608 0.000001000.00000 65 D16 -0.04067 0.05436 0.000001000.00000 66 D17 0.02968 -0.08806 0.000001000.00000 67 D18 -0.00272 -0.06499 0.000001000.00000 68 D19 0.00727 -0.03494 0.000001000.00000 69 D20 -0.01077 -0.09426 0.000001000.00000 70 D21 -0.00077 -0.06421 0.000001000.00000 71 D22 -0.08288 0.04070 0.000001000.00000 72 D23 -0.09283 0.04592 0.000001000.00000 73 D24 -0.17893 0.23641 0.000001000.00000 74 D25 -0.09380 0.01268 0.000001000.00000 75 D26 -0.10375 0.01790 0.000001000.00000 76 D27 -0.18985 0.20839 0.000001000.00000 77 D28 0.12830 0.02661 0.000001000.00000 78 D29 0.11287 -0.05426 0.000001000.00000 79 D30 0.13864 0.00522 0.000001000.00000 80 D31 0.14960 -0.00137 0.000001000.00000 81 D32 0.13417 -0.08224 0.000001000.00000 82 D33 0.15993 -0.02276 0.000001000.00000 83 D34 0.13603 0.07103 0.000001000.00000 84 D35 0.12060 -0.00984 0.000001000.00000 85 D36 0.14636 0.04964 0.000001000.00000 86 D37 -0.07305 -0.03430 0.000001000.00000 87 D38 -0.08543 0.14428 0.000001000.00000 88 D39 -0.00583 -0.10324 0.000001000.00000 89 D40 -0.16302 -0.04793 0.000001000.00000 90 D41 -0.17540 0.13065 0.000001000.00000 91 D42 -0.09581 -0.11687 0.000001000.00000 92 D43 -0.07280 -0.08391 0.000001000.00000 93 D44 -0.08518 0.09467 0.000001000.00000 94 D45 -0.00558 -0.15285 0.000001000.00000 95 D46 -0.11394 0.02264 0.000001000.00000 96 D47 -0.20834 0.05345 0.000001000.00000 97 D48 -0.19652 -0.18566 0.000001000.00000 RFO step: Lambda0=6.528326174D-06 Lambda=-1.32155934D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01216254 RMS(Int)= 0.00009740 Iteration 2 RMS(Cart)= 0.00009483 RMS(Int)= 0.00003380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58982 -0.00004 0.00000 0.00020 0.00023 2.59005 R2 4.14180 0.00195 0.00000 0.02174 0.02175 4.16355 R3 2.02245 0.00052 0.00000 0.00306 0.00307 2.02552 R4 2.02969 0.00032 0.00000 0.00045 0.00045 2.03014 R5 2.63454 -0.00001 0.00000 0.00037 0.00039 2.63493 R6 2.03062 0.00000 0.00000 -0.00006 -0.00006 2.03056 R7 2.58875 -0.00062 0.00000 0.00301 0.00301 2.59176 R8 2.03067 -0.00003 0.00000 -0.00035 -0.00035 2.03032 R9 4.21037 -0.00115 0.00000 -0.04132 -0.04130 4.16907 R10 2.03046 0.00000 0.00000 -0.00027 -0.00027 2.03020 R11 2.02356 -0.00004 0.00000 -0.00069 -0.00069 2.02287 R12 2.59944 0.00000 0.00000 0.00474 0.00477 2.60421 R13 2.02265 0.00028 0.00000 0.00438 0.00444 2.02708 R14 2.02901 -0.00011 0.00000 -0.00032 -0.00032 2.02869 R15 2.02921 -0.00004 0.00000 -0.00034 -0.00034 2.02887 R16 2.02363 -0.00016 0.00000 -0.00191 -0.00191 2.02172 R17 7.19824 -0.00008 0.00000 -0.00106 -0.00113 7.19712 A1 1.79094 0.00006 0.00000 -0.00476 -0.00480 1.78614 A2 2.11415 0.00001 0.00000 -0.00176 -0.00178 2.11237 A3 2.08710 -0.00010 0.00000 0.00341 0.00341 2.09051 A4 1.50530 -0.00028 0.00000 -0.00478 -0.00478 1.50052 A5 1.78852 0.00041 0.00000 0.00828 0.00832 1.79683 A6 1.99941 0.00001 0.00000 -0.00132 -0.00131 1.99810 A7 2.12294 -0.00002 0.00000 -0.00226 -0.00222 2.12073 A8 2.07424 -0.00004 0.00000 0.00042 0.00041 2.07465 A9 2.06202 0.00005 0.00000 0.00109 0.00105 2.06307 A10 2.12300 -0.00013 0.00000 -0.00531 -0.00529 2.11771 A11 2.06248 0.00009 0.00000 0.00193 0.00193 2.06441 A12 2.07253 0.00007 0.00000 0.00325 0.00323 2.07577 A13 1.75233 0.00082 0.00000 0.00418 0.00414 1.75647 A14 2.09140 0.00012 0.00000 0.00535 0.00536 2.09676 A15 2.11600 -0.00036 0.00000 -0.01129 -0.01133 2.10467 A16 1.81768 -0.00055 0.00000 -0.00664 -0.00662 1.81105 A17 1.50557 -0.00067 0.00000 0.00933 0.00942 1.51499 A18 1.99800 0.00036 0.00000 0.00251 0.00251 2.00051 A19 1.88983 0.00047 0.00000 0.00323 0.00314 1.89298 A20 1.62565 -0.00033 0.00000 0.00696 0.00704 1.63269 A21 1.56240 0.00018 0.00000 0.00641 0.00644 1.56884 A22 2.09726 -0.00034 0.00000 -0.00516 -0.00520 2.09206 A23 2.08895 0.00025 0.00000 0.00679 0.00672 2.09567 A24 2.01576 -0.00005 0.00000 -0.00907 -0.00913 2.00663 A25 1.91985 -0.00067 0.00000 -0.00761 -0.00762 1.91224 A26 1.60221 0.00029 0.00000 0.00714 0.00715 1.60936 A27 1.57066 0.00093 0.00000 -0.00398 -0.00402 1.56664 A28 2.08343 0.00001 0.00000 0.00594 0.00595 2.08938 A29 2.09617 0.00005 0.00000 -0.00314 -0.00318 2.09300 A30 2.01553 -0.00029 0.00000 -0.00079 -0.00078 2.01475 A31 1.21572 0.00033 0.00000 -0.00075 -0.00078 1.21493 A32 0.58239 0.00000 0.00000 0.00635 0.00635 0.58874 D1 -1.01368 0.00019 0.00000 -0.00172 -0.00168 -1.01536 D2 1.89000 0.00014 0.00000 -0.00521 -0.00517 1.88483 D3 0.61396 -0.00011 0.00000 -0.01084 -0.01080 0.60316 D4 -2.76555 -0.00015 0.00000 -0.01433 -0.01429 -2.77984 D5 -2.97595 -0.00031 0.00000 -0.01029 -0.01026 -2.98622 D6 -0.07227 -0.00036 0.00000 -0.01377 -0.01375 -0.08603 D7 0.79334 0.00037 0.00000 -0.00884 -0.00880 0.78454 D8 2.92704 0.00032 0.00000 -0.00114 -0.00113 2.92591 D9 -1.34039 0.00007 0.00000 -0.00196 -0.00196 -1.34235 D10 -1.31993 0.00041 0.00000 -0.00569 -0.00568 -1.32561 D11 0.81377 0.00037 0.00000 0.00201 0.00199 0.81576 D12 2.82953 0.00012 0.00000 0.00119 0.00116 2.83069 D13 2.96775 0.00045 0.00000 -0.00356 -0.00353 2.96422 D14 -1.18174 0.00041 0.00000 0.00414 0.00415 -1.17760 D15 0.83401 0.00015 0.00000 0.00332 0.00331 0.83733 D16 -1.22180 0.00017 0.00000 0.01074 0.01073 -1.21107 D17 2.34712 0.00039 0.00000 0.00906 0.00907 2.35618 D18 0.00300 0.00016 0.00000 0.01010 0.01016 0.01316 D19 2.90231 0.00030 0.00000 0.01002 0.01005 2.91236 D20 -2.90228 0.00021 0.00000 0.01365 0.01371 -2.88858 D21 -0.00297 0.00035 0.00000 0.01357 0.01360 0.01063 D22 1.03095 -0.00011 0.00000 0.00692 0.00690 1.03784 D23 3.00417 -0.00017 0.00000 0.00403 0.00401 3.00818 D24 -0.57369 0.00026 0.00000 -0.00442 -0.00440 -0.57808 D25 -1.86701 -0.00025 0.00000 0.00719 0.00719 -1.85982 D26 0.10621 -0.00031 0.00000 0.00430 0.00431 0.11051 D27 2.81154 0.00012 0.00000 -0.00415 -0.00410 2.80743 D28 -0.96163 0.00051 0.00000 -0.02006 -0.02009 -0.98172 D29 1.18928 0.00013 0.00000 -0.02179 -0.02181 1.16747 D30 -3.07792 0.00008 0.00000 -0.03039 -0.03040 -3.10832 D31 -3.13624 0.00024 0.00000 -0.02516 -0.02516 3.12178 D32 -0.98533 -0.00014 0.00000 -0.02688 -0.02688 -1.01221 D33 1.03065 -0.00018 0.00000 -0.03549 -0.03547 0.99518 D34 1.15180 0.00006 0.00000 -0.02977 -0.02976 1.12204 D35 -2.98048 -0.00032 0.00000 -0.03149 -0.03147 -3.01196 D36 -0.96450 -0.00037 0.00000 -0.04010 -0.04007 -1.00457 D37 0.09554 -0.00066 0.00000 0.01566 0.01563 0.11116 D38 -1.72092 -0.00058 0.00000 0.00872 0.00871 -1.71221 D39 1.87875 0.00009 0.00000 0.00398 0.00397 1.88272 D40 -1.73700 -0.00040 0.00000 0.00724 0.00721 -1.72979 D41 2.72973 -0.00032 0.00000 0.00030 0.00029 2.73002 D42 0.04621 0.00035 0.00000 -0.00444 -0.00445 0.04177 D43 1.84543 -0.00003 0.00000 0.02860 0.02861 1.87405 D44 0.02898 0.00005 0.00000 0.02166 0.02169 0.05067 D45 -2.65454 0.00072 0.00000 0.01692 0.01695 -2.63759 D46 1.11864 0.00064 0.00000 -0.00101 -0.00102 1.11762 D47 -2.44615 0.00037 0.00000 -0.01771 -0.01758 -2.46373 D48 -2.48656 -0.00002 0.00000 -0.00877 -0.00884 -2.49540 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.047322 0.001800 NO RMS Displacement 0.012157 0.001200 NO Predicted change in Energy=-6.380577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529378 -0.428650 -0.385903 2 6 0 0.750954 0.691555 -0.252773 3 6 0 -0.640335 0.611020 -0.207792 4 6 0 -1.287608 -0.595989 -0.279736 5 6 0 -0.440733 -1.617967 1.482526 6 6 0 0.932169 -1.627584 1.363452 7 1 0 1.201719 -1.262432 -0.974405 8 1 0 2.595247 -0.354058 -0.274150 9 1 0 1.216008 1.614514 0.041293 10 1 0 -1.190430 1.477722 0.109308 11 1 0 -2.348772 -0.649276 -0.120721 12 1 0 -0.883397 -1.396903 -0.863710 13 1 0 -0.911885 -0.951452 2.178534 14 1 0 -1.007705 -2.497369 1.242375 15 1 0 1.427412 -2.501942 0.985402 16 1 0 1.526739 -0.998373 1.992061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370594 0.000000 3 C 2.412528 1.394344 0.000000 4 C 2.823949 2.411272 1.371499 0.000000 5 C 2.964261 3.124944 2.804532 2.206174 0.000000 6 C 2.203257 2.832566 3.154826 2.948163 1.378090 7 H 1.071861 2.131198 2.736910 2.668981 2.976670 8 H 1.074304 2.120184 3.377094 3.890389 3.728344 9 H 2.110738 1.074524 2.124866 3.355217 3.907797 10 H 3.358101 2.125590 1.074398 2.112126 3.468583 11 H 3.893462 3.379877 2.124779 1.074334 2.673832 12 H 2.643349 2.721397 2.126279 1.070456 2.397842 13 H 3.579026 3.372797 2.865242 2.512094 1.072685 14 H 3.656184 3.936697 3.449642 2.451614 1.073535 15 H 2.487853 3.491288 3.922986 3.550290 2.125678 16 H 2.445261 2.914958 3.482199 3.639166 2.124728 6 7 8 9 10 6 C 0.000000 7 H 2.381505 0.000000 8 H 2.658841 1.804833 0.000000 9 H 3.512815 3.051010 2.424268 0.000000 10 H 3.965001 3.795425 4.223009 2.411283 0.000000 11 H 3.731545 3.702799 4.955201 4.225950 2.432857 12 H 2.882663 2.092377 3.679139 3.780894 3.050329 13 H 2.126512 3.808550 4.321170 3.959787 3.203151 14 H 2.129389 3.364630 4.458126 4.826498 4.137461 15 H 1.073633 2.329842 2.750220 4.228621 4.843383 16 H 1.069846 2.995878 2.586998 3.275550 4.130232 11 12 13 14 15 11 H 0.000000 12 H 1.805077 0.000000 13 H 2.728100 3.074816 0.000000 14 H 2.659311 2.379511 1.809816 0.000000 15 H 4.349188 3.159139 3.049573 2.448643 0.000000 16 H 4.427788 3.758059 2.446194 3.038491 1.812166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416444 1.424216 0.473445 2 6 0 1.284699 0.702171 -0.303286 3 6 0 1.299128 -0.691853 -0.277161 4 6 0 0.433161 -1.399348 0.516917 5 6 0 -1.505372 -0.704944 -0.274979 6 6 0 -1.545309 0.669779 -0.187383 7 1 0 0.134133 1.083393 1.449676 8 1 0 0.327449 2.485074 0.329257 9 1 0 1.804973 1.200591 -1.100465 10 1 0 1.837822 -1.209918 -1.049008 11 1 0 0.375419 -2.468816 0.432663 12 1 0 0.118719 -1.008887 1.462719 13 1 0 -1.360141 -1.175480 -1.227952 14 1 0 -2.015845 -1.305484 0.453888 15 1 0 -2.049163 1.135990 0.638126 16 1 0 -1.469870 1.263411 -1.074220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421092 3.6366469 2.3622997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.6558522085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.001549 0.000428 0.015089 Ang= 1.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724180. 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) = -231.602909990 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280757 -0.001516169 -0.000442776 2 6 -0.001279581 0.000285737 0.000254409 3 6 0.000940084 -0.000093735 0.000318222 4 6 0.000563074 0.000447795 0.001224532 5 6 -0.000327500 0.000156867 -0.001594069 6 6 -0.001290279 0.001940650 -0.000233277 7 1 -0.000350553 0.000779176 0.000282646 8 1 0.000100337 0.000023784 -0.000396022 9 1 0.000011877 0.000070364 -0.000239789 10 1 -0.000124798 0.000092804 -0.000356806 11 1 0.000071676 0.000301779 0.000319598 12 1 -0.000101465 -0.000592959 0.000109678 13 1 0.000592343 -0.000716278 -0.000948787 14 1 0.000452315 -0.000425243 -0.000172681 15 1 0.000121120 -0.000274957 0.000708877 16 1 0.000340593 -0.000479615 0.001166246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940650 RMS 0.000673432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316625 RMS 0.000346367 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04052 0.00905 0.01241 0.01703 0.02319 Eigenvalues --- 0.02344 0.02593 0.03108 0.03259 0.03668 Eigenvalues --- 0.04105 0.05227 0.05298 0.06206 0.06328 Eigenvalues --- 0.06802 0.07091 0.07821 0.10894 0.12652 Eigenvalues --- 0.13875 0.14282 0.15092 0.18004 0.19978 Eigenvalues --- 0.23254 0.24786 0.30106 0.32584 0.33182 Eigenvalues --- 0.33869 0.34582 0.35964 0.36143 0.36620 Eigenvalues --- 0.36720 0.37961 0.38436 0.44247 0.53959 Eigenvalues --- 0.59213 0.665311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D27 D3 1 0.49269 0.48771 0.23819 0.19949 -0.16176 D45 A17 D48 D41 D38 1 -0.16148 -0.16075 -0.15325 0.13153 0.12632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02216 -0.11315 -0.00051 -0.04052 2 R2 -0.45735 0.49269 -0.00028 0.00905 3 R3 -0.01798 -0.00229 0.00043 0.01241 4 R4 0.00286 0.00385 0.00022 0.01703 5 R5 -0.02428 0.09938 0.00013 0.02319 6 R6 0.00109 0.00227 0.00020 0.02344 7 R7 0.01669 -0.11651 0.00000 0.02593 8 R8 0.00110 0.00054 0.00025 0.03108 9 R9 -0.47689 0.48771 0.00021 0.03259 10 R10 0.00332 0.00042 -0.00006 0.03668 11 R11 0.00302 0.00870 0.00007 0.04105 12 R12 0.04042 -0.10345 0.00028 0.05227 13 R13 -0.01799 -0.00611 0.00005 0.05298 14 R14 0.00189 -0.00597 0.00000 0.06206 15 R15 0.00156 0.00148 -0.00009 0.06328 16 R16 0.00215 -0.00779 0.00001 0.06802 17 R17 -0.04013 -0.06660 0.00028 0.07091 18 A1 -0.01020 -0.01036 -0.00034 0.07821 19 A2 0.02024 0.03954 -0.00018 0.10894 20 A3 -0.02575 0.02080 -0.00001 0.12652 21 A4 0.03870 -0.12455 -0.00042 0.13875 22 A5 0.03697 0.01226 -0.00025 0.14282 23 A6 -0.02020 -0.00998 -0.00063 0.15092 24 A7 0.02595 0.03310 0.00001 0.18004 25 A8 -0.01480 -0.00280 -0.00020 0.19978 26 A9 -0.00894 -0.02037 -0.00041 0.23254 27 A10 0.02055 0.03140 0.00075 0.24786 28 A11 -0.00587 -0.01899 -0.00205 0.30106 29 A12 -0.01213 -0.00366 0.00024 0.32584 30 A13 0.02814 -0.05267 0.00024 0.33182 31 A14 -0.02480 0.03872 0.00006 0.33869 32 A15 -0.00557 0.07532 -0.00021 0.34582 33 A16 -0.01509 0.02375 0.00002 0.35964 34 A17 0.06758 -0.16075 -0.00012 0.36143 35 A18 -0.00244 -0.03508 -0.00037 0.36620 36 A19 0.04219 0.05784 0.00032 0.36720 37 A20 0.06988 0.00065 0.00051 0.37961 38 A21 -0.01882 -0.09417 0.00069 0.38436 39 A22 -0.05298 -0.09071 -0.00119 0.44247 40 A23 -0.01156 0.04065 -0.00105 0.53959 41 A24 0.02543 0.06960 -0.00096 0.59213 42 A25 0.05706 -0.07861 0.00062 0.66531 43 A26 -0.01437 -0.11538 0.000001000.00000 44 A27 0.03381 -0.03152 0.000001000.00000 45 A28 -0.01588 0.03495 0.000001000.00000 46 A29 -0.02658 0.09397 0.000001000.00000 47 A30 0.00941 -0.03399 0.000001000.00000 48 A31 -0.04778 0.09768 0.000001000.00000 49 A32 -0.11301 0.02938 0.000001000.00000 50 D1 0.07858 -0.01662 0.000001000.00000 51 D2 0.08777 0.02813 0.000001000.00000 52 D3 0.12351 -0.16176 0.000001000.00000 53 D4 0.13270 -0.11701 0.000001000.00000 54 D5 0.05207 -0.03450 0.000001000.00000 55 D6 0.06126 0.01024 0.000001000.00000 56 D7 0.01333 0.03148 0.000001000.00000 57 D8 0.00514 -0.00332 0.000001000.00000 58 D9 0.01574 -0.04021 0.000001000.00000 59 D10 -0.01514 0.01797 0.000001000.00000 60 D11 -0.02334 -0.01683 0.000001000.00000 61 D12 -0.01274 -0.05372 0.000001000.00000 62 D13 -0.00391 0.05535 0.000001000.00000 63 D14 -0.01211 0.02056 0.000001000.00000 64 D15 -0.00151 -0.01633 0.000001000.00000 65 D16 -0.04087 0.04445 0.000001000.00000 66 D17 0.02907 -0.08312 0.000001000.00000 67 D18 -0.00339 -0.06670 0.000001000.00000 68 D19 0.00682 -0.02623 0.000001000.00000 69 D20 -0.01169 -0.11345 0.000001000.00000 70 D21 -0.00149 -0.07297 0.000001000.00000 71 D22 -0.08229 0.03284 0.000001000.00000 72 D23 -0.09218 0.04232 0.000001000.00000 73 D24 -0.17782 0.23819 0.000001000.00000 74 D25 -0.09345 -0.00586 0.000001000.00000 75 D26 -0.10334 0.00361 0.000001000.00000 76 D27 -0.18898 0.19949 0.000001000.00000 77 D28 0.12840 0.04647 0.000001000.00000 78 D29 0.11344 -0.03558 0.000001000.00000 79 D30 0.13954 0.02784 0.000001000.00000 80 D31 0.14973 0.01684 0.000001000.00000 81 D32 0.13478 -0.06521 0.000001000.00000 82 D33 0.16087 -0.00179 0.000001000.00000 83 D34 0.13653 0.09101 0.000001000.00000 84 D35 0.12158 0.00895 0.000001000.00000 85 D36 0.14767 0.07237 0.000001000.00000 86 D37 -0.07197 -0.05474 0.000001000.00000 87 D38 -0.08455 0.12632 0.000001000.00000 88 D39 -0.00484 -0.10089 0.000001000.00000 89 D40 -0.16222 -0.04953 0.000001000.00000 90 D41 -0.17480 0.13153 0.000001000.00000 91 D42 -0.09509 -0.09568 0.000001000.00000 92 D43 -0.07293 -0.11533 0.000001000.00000 93 D44 -0.08551 0.06573 0.000001000.00000 94 D45 -0.00580 -0.16148 0.000001000.00000 95 D46 -0.11361 0.03191 0.000001000.00000 96 D47 -0.20665 0.08987 0.000001000.00000 97 D48 -0.19495 -0.15325 0.000001000.00000 RFO step: Lambda0=6.386049120D-06 Lambda=-6.86861997D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569069 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59005 0.00073 0.00000 -0.00012 -0.00011 2.58993 R2 4.16355 0.00066 0.00000 0.01108 0.01109 4.17464 R3 2.02552 -0.00045 0.00000 -0.00213 -0.00213 2.02340 R4 2.03014 0.00006 0.00000 0.00016 0.00016 2.03030 R5 2.63493 -0.00090 0.00000 -0.00043 -0.00043 2.63450 R6 2.03056 0.00000 0.00000 0.00006 0.00006 2.03062 R7 2.59176 -0.00027 0.00000 -0.00176 -0.00176 2.59000 R8 2.03032 0.00003 0.00000 0.00010 0.00010 2.03042 R9 4.16907 -0.00132 0.00000 0.00593 0.00593 4.17500 R10 2.03020 -0.00004 0.00000 0.00006 0.00006 2.03026 R11 2.02287 0.00035 0.00000 0.00087 0.00087 2.02374 R12 2.60421 -0.00078 0.00000 -0.00369 -0.00369 2.60052 R13 2.02708 -0.00073 0.00000 -0.00210 -0.00209 2.02499 R14 2.02869 0.00015 0.00000 0.00030 0.00030 2.02899 R15 2.02887 0.00003 0.00000 0.00022 0.00022 2.02909 R16 2.02172 0.00059 0.00000 0.00126 0.00126 2.02298 R17 7.19712 -0.00073 0.00000 0.01532 0.01531 7.21243 A1 1.78614 -0.00026 0.00000 -0.00172 -0.00172 1.78442 A2 2.11237 -0.00005 0.00000 0.00214 0.00214 2.11452 A3 2.09051 -0.00002 0.00000 -0.00262 -0.00262 2.08789 A4 1.50052 0.00027 0.00000 0.00169 0.00169 1.50221 A5 1.79683 0.00032 0.00000 0.00043 0.00042 1.79725 A6 1.99810 -0.00005 0.00000 0.00061 0.00061 1.99870 A7 2.12073 0.00014 0.00000 0.00225 0.00225 2.12298 A8 2.07465 -0.00001 0.00000 -0.00056 -0.00056 2.07409 A9 2.06307 -0.00011 0.00000 -0.00084 -0.00084 2.06223 A10 2.11771 -0.00021 0.00000 0.00181 0.00180 2.11951 A11 2.06441 0.00018 0.00000 -0.00002 -0.00002 2.06439 A12 2.07577 0.00005 0.00000 -0.00071 -0.00071 2.07505 A13 1.75647 0.00054 0.00000 0.00321 0.00321 1.75968 A14 2.09676 -0.00009 0.00000 -0.00172 -0.00172 2.09504 A15 2.10467 0.00006 0.00000 0.00340 0.00340 2.10807 A16 1.81105 -0.00021 0.00000 0.00131 0.00132 1.81237 A17 1.51499 -0.00045 0.00000 -0.00493 -0.00493 1.51007 A18 2.00051 0.00006 0.00000 -0.00152 -0.00152 1.99899 A19 1.89298 0.00032 0.00000 0.00057 0.00055 1.89353 A20 1.63269 -0.00017 0.00000 -0.00059 -0.00058 1.63211 A21 1.56884 0.00019 0.00000 -0.00094 -0.00094 1.56790 A22 2.09206 -0.00024 0.00000 0.00016 0.00016 2.09222 A23 2.09567 -0.00011 0.00000 -0.00355 -0.00355 2.09212 A24 2.00663 0.00022 0.00000 0.00405 0.00405 2.01068 A25 1.91224 -0.00022 0.00000 0.00157 0.00156 1.91379 A26 1.60936 0.00012 0.00000 -0.00560 -0.00560 1.60376 A27 1.56664 0.00084 0.00000 0.00658 0.00657 1.57321 A28 2.08938 -0.00020 0.00000 -0.00225 -0.00225 2.08713 A29 2.09300 0.00003 0.00000 0.00227 0.00225 2.09525 A30 2.01475 -0.00014 0.00000 -0.00119 -0.00118 2.01357 A31 1.21493 0.00000 0.00000 0.00095 0.00094 1.21588 A32 0.58874 0.00000 0.00000 -0.00338 -0.00338 0.58535 D1 -1.01536 0.00015 0.00000 0.00257 0.00258 -1.01278 D2 1.88483 0.00022 0.00000 0.00656 0.00656 1.89139 D3 0.60316 0.00030 0.00000 0.00406 0.00406 0.60722 D4 -2.77984 0.00037 0.00000 0.00805 0.00805 -2.77179 D5 -2.98622 -0.00005 0.00000 0.00452 0.00453 -2.98169 D6 -0.08603 0.00002 0.00000 0.00851 0.00851 -0.07752 D7 0.78454 0.00032 0.00000 0.00389 0.00389 0.78844 D8 2.92591 0.00008 0.00000 -0.00065 -0.00064 2.92527 D9 -1.34235 -0.00002 0.00000 -0.00164 -0.00165 -1.34400 D10 -1.32561 0.00033 0.00000 0.00142 0.00142 -1.32419 D11 0.81576 0.00009 0.00000 -0.00311 -0.00311 0.81265 D12 2.83069 -0.00001 0.00000 -0.00411 -0.00412 2.82656 D13 2.96422 0.00031 0.00000 0.00041 0.00042 2.96463 D14 -1.17760 0.00008 0.00000 -0.00412 -0.00412 -1.18172 D15 0.83733 -0.00002 0.00000 -0.00512 -0.00513 0.83220 D16 -1.21107 -0.00001 0.00000 -0.00259 -0.00258 -1.21365 D17 2.35618 0.00032 0.00000 -0.00222 -0.00221 2.35397 D18 0.01316 0.00010 0.00000 -0.00049 -0.00049 0.01267 D19 2.91236 0.00022 0.00000 0.00449 0.00449 2.91685 D20 -2.88858 0.00002 0.00000 -0.00448 -0.00448 -2.89306 D21 0.01063 0.00014 0.00000 0.00050 0.00050 0.01112 D22 1.03784 -0.00006 0.00000 -0.00254 -0.00255 1.03529 D23 3.00818 0.00002 0.00000 0.00059 0.00058 3.00876 D24 -0.57808 0.00013 0.00000 0.00062 0.00062 -0.57747 D25 -1.85982 -0.00019 0.00000 -0.00765 -0.00765 -1.86748 D26 0.11051 -0.00011 0.00000 -0.00452 -0.00453 0.10599 D27 2.80743 0.00000 0.00000 -0.00449 -0.00449 2.80294 D28 -0.98172 0.00036 0.00000 0.01013 0.01014 -0.97158 D29 1.16747 0.00011 0.00000 0.01022 0.01022 1.17769 D30 -3.10832 0.00034 0.00000 0.01420 0.01420 -3.09412 D31 3.12178 0.00031 0.00000 0.01013 0.01013 3.13191 D32 -1.01221 0.00006 0.00000 0.01021 0.01021 -1.00200 D33 0.99518 0.00029 0.00000 0.01419 0.01419 1.00937 D34 1.12204 0.00037 0.00000 0.01283 0.01283 1.13487 D35 -3.01196 0.00012 0.00000 0.01292 0.01291 -2.99905 D36 -1.00457 0.00034 0.00000 0.01690 0.01690 -0.98767 D37 0.11116 -0.00066 0.00000 -0.00855 -0.00855 0.10261 D38 -1.71221 -0.00054 0.00000 -0.00140 -0.00140 -1.71361 D39 1.88272 0.00026 0.00000 0.00180 0.00180 1.88452 D40 -1.72979 -0.00053 0.00000 -0.00828 -0.00828 -1.73807 D41 2.73002 -0.00042 0.00000 -0.00113 -0.00113 2.72889 D42 0.04177 0.00038 0.00000 0.00207 0.00207 0.04384 D43 1.87405 -0.00026 0.00000 -0.01095 -0.01096 1.86309 D44 0.05067 -0.00015 0.00000 -0.00381 -0.00381 0.04687 D45 -2.63759 0.00066 0.00000 -0.00061 -0.00060 -2.63819 D46 1.11762 0.00034 0.00000 0.00156 0.00156 1.11918 D47 -2.46373 0.00000 0.00000 0.00223 0.00224 -2.46149 D48 -2.49540 0.00005 0.00000 -0.00226 -0.00226 -2.49766 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.020060 0.001800 NO RMS Displacement 0.005690 0.001200 NO Predicted change in Energy=-3.124926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531212 -0.428282 -0.388151 2 6 0 0.751565 0.691150 -0.256300 3 6 0 -0.639486 0.612022 -0.208564 4 6 0 -1.289761 -0.592528 -0.276803 5 6 0 -0.440774 -1.622582 1.483672 6 6 0 0.930454 -1.626887 1.367604 7 1 0 1.207597 -1.262586 -0.976103 8 1 0 2.596614 -0.350014 -0.273695 9 1 0 1.217021 1.615972 0.031316 10 1 0 -1.188414 1.481358 0.103486 11 1 0 -2.350902 -0.640693 -0.115800 12 1 0 -0.891279 -1.398309 -0.858863 13 1 0 -0.915319 -0.962068 2.181388 14 1 0 -1.001280 -2.503804 1.234475 15 1 0 1.427480 -2.499143 0.986727 16 1 0 1.524032 -1.000788 2.001374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370533 0.000000 3 C 2.413796 1.394117 0.000000 4 C 2.827943 2.411485 1.370567 0.000000 5 C 2.969646 3.130899 2.810090 2.209312 0.000000 6 C 2.209126 2.835906 3.156221 2.950140 1.376138 7 H 1.070737 2.131470 2.741347 2.678581 2.982820 8 H 1.074388 2.118615 3.376700 3.893936 3.732760 9 H 2.110366 1.074556 2.124166 3.355051 3.917379 10 H 3.359285 2.125416 1.074450 2.110899 3.478264 11 H 3.897448 3.379179 2.122934 1.074366 2.677873 12 H 2.651601 2.725410 2.127844 1.070918 2.395981 13 H 3.587892 3.384369 2.875016 2.513856 1.071578 14 H 3.654342 3.937335 3.452771 2.453601 1.073694 15 H 2.487873 3.489978 3.921788 3.551773 2.122661 16 H 2.457162 2.925141 3.487950 3.643378 2.124878 6 7 8 9 10 6 C 0.000000 7 H 2.387988 0.000000 8 H 2.664650 1.804310 0.000000 9 H 3.519080 3.049767 2.421035 0.000000 10 H 3.968474 3.799422 4.221686 2.410280 0.000000 11 H 3.733680 3.713460 4.958563 4.224247 2.429520 12 H 2.885848 2.106525 3.688732 3.784607 3.050719 13 H 2.123937 3.816652 4.328478 3.976930 3.219098 14 H 2.125630 3.362500 4.456258 4.831253 4.146767 15 H 1.073748 2.330262 2.752144 4.229808 4.844317 16 H 1.070513 3.005667 2.598053 3.289805 4.137680 11 12 13 14 15 11 H 0.000000 12 H 1.804612 0.000000 13 H 2.727867 3.071484 0.000000 14 H 2.667565 2.369870 1.811349 0.000000 15 H 4.352652 3.161437 3.046068 2.441368 0.000000 16 H 4.430261 3.764666 2.446291 3.037168 1.812153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426691 1.424240 0.473512 2 6 0 1.290284 0.695304 -0.301873 3 6 0 1.296115 -0.698590 -0.277562 4 6 0 0.426731 -1.403420 0.513539 5 6 0 -1.513966 -0.696728 -0.270898 6 6 0 -1.543357 0.676721 -0.190089 7 1 0 0.142289 1.089902 1.450145 8 1 0 0.345015 2.485045 0.324085 9 1 0 1.818039 1.190819 -1.095981 10 1 0 1.836149 -1.218896 -1.047033 11 1 0 0.365594 -2.472435 0.425609 12 1 0 0.110808 -1.016361 1.460768 13 1 0 -1.377897 -1.172710 -1.221270 14 1 0 -2.023661 -1.286840 0.467206 15 1 0 -2.040493 1.148598 0.636424 16 1 0 -1.470827 1.267715 -1.079732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4399869 3.6271480 2.3558135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5356797591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000211 -0.000355 0.002836 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. 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) = -231.602951059 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509373 0.000324102 -0.000112094 2 6 -0.000197015 -0.000058650 0.000059591 3 6 0.000216820 -0.000155847 -0.000058616 4 6 0.000046341 0.000277506 0.000320759 5 6 -0.000189777 -0.000578290 -0.001473441 6 6 -0.000074297 0.001063229 0.000263187 7 1 -0.000939411 -0.000085575 0.000295748 8 1 0.000111812 -0.000140431 -0.000510560 9 1 0.000035306 -0.000042183 0.000092686 10 1 -0.000024057 0.000027307 -0.000117679 11 1 0.000048414 0.000179148 0.000419493 12 1 0.000130718 -0.000142829 0.000361393 13 1 -0.000050841 -0.000274894 -0.000561063 14 1 0.000065029 -0.000013708 -0.000046908 15 1 0.000276867 -0.000138043 0.000660617 16 1 0.000034719 -0.000240843 0.000406887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473441 RMS 0.000388863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831875 RMS 0.000212432 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04249 0.00635 0.01332 0.01715 0.01892 Eigenvalues --- 0.02376 0.02613 0.03050 0.03177 0.03616 Eigenvalues --- 0.04115 0.05285 0.05376 0.06019 0.06336 Eigenvalues --- 0.06763 0.07063 0.07737 0.10204 0.12324 Eigenvalues --- 0.13266 0.14240 0.14605 0.18002 0.19871 Eigenvalues --- 0.21180 0.23830 0.28889 0.32472 0.33188 Eigenvalues --- 0.33868 0.34526 0.35964 0.36142 0.36624 Eigenvalues --- 0.36712 0.37715 0.38511 0.43515 0.53797 Eigenvalues --- 0.58876 0.663661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D27 D45 1 0.48993 0.48899 0.23920 0.20268 -0.16455 D3 A17 D48 D41 D38 1 -0.16144 -0.16057 -0.15234 0.13553 0.13077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02207 -0.11468 -0.00003 -0.04249 2 R2 -0.45693 0.48993 0.00046 0.00635 3 R3 -0.01759 0.00056 -0.00007 0.01332 4 R4 0.00286 0.00336 -0.00009 0.01715 5 R5 -0.02411 0.09991 0.00041 0.01892 6 R6 0.00110 0.00242 -0.00001 0.02376 7 R7 0.01705 -0.11704 -0.00007 0.02613 8 R8 0.00110 0.00052 0.00037 0.03050 9 R9 -0.47664 0.48899 0.00010 0.03177 10 R10 0.00333 0.00051 -0.00015 0.03616 11 R11 0.00300 0.00674 0.00000 0.04115 12 R12 0.04063 -0.10094 -0.00004 0.05285 13 R13 -0.01759 -0.00491 0.00011 0.05376 14 R14 0.00189 -0.00624 0.00029 0.06019 15 R15 0.00156 0.00134 0.00007 0.06336 16 R16 0.00211 -0.00788 0.00013 0.06763 17 R17 -0.04099 -0.06160 0.00008 0.07063 18 A1 -0.01037 -0.00884 -0.00018 0.07737 19 A2 0.01993 0.03820 -0.00063 0.10204 20 A3 -0.02539 0.02189 0.00049 0.12324 21 A4 0.03905 -0.12648 0.00051 0.13266 22 A5 0.03688 0.01397 -0.00013 0.14240 23 A6 -0.02031 -0.01037 -0.00035 0.14605 24 A7 0.02566 0.03415 -0.00012 0.18002 25 A8 -0.01473 -0.00432 0.00011 0.19871 26 A9 -0.00882 -0.01969 -0.00119 0.21180 27 A10 0.02066 0.03136 -0.00035 0.23830 28 A11 -0.00601 -0.01956 -0.00044 0.28889 29 A12 -0.01220 -0.00369 0.00024 0.32472 30 A13 0.02780 -0.05294 -0.00006 0.33188 31 A14 -0.02475 0.03867 -0.00002 0.33868 32 A15 -0.00561 0.07520 -0.00014 0.34526 33 A16 -0.01487 0.02260 -0.00002 0.35964 34 A17 0.06758 -0.16057 -0.00001 0.36142 35 A18 -0.00238 -0.03438 0.00002 0.36624 36 A19 0.04177 0.05494 0.00005 0.36712 37 A20 0.06965 0.00132 0.00038 0.37715 38 A21 -0.01828 -0.09812 -0.00025 0.38511 39 A22 -0.05260 -0.08748 -0.00058 0.43515 40 A23 -0.01143 0.04140 -0.00007 0.53797 41 A24 0.02509 0.06822 -0.00041 0.58876 42 A25 0.05680 -0.07678 0.00021 0.66366 43 A26 -0.01413 -0.11499 0.000001000.00000 44 A27 0.03374 -0.03524 0.000001000.00000 45 A28 -0.01551 0.03353 0.000001000.00000 46 A29 -0.02724 0.09548 0.000001000.00000 47 A30 0.00949 -0.03307 0.000001000.00000 48 A31 -0.04785 0.09724 0.000001000.00000 49 A32 -0.11298 0.02986 0.000001000.00000 50 D1 0.07853 -0.01437 0.000001000.00000 51 D2 0.08753 0.03237 0.000001000.00000 52 D3 0.12371 -0.16144 0.000001000.00000 53 D4 0.13271 -0.11470 0.000001000.00000 54 D5 0.05202 -0.03588 0.000001000.00000 55 D6 0.06102 0.01086 0.000001000.00000 56 D7 0.01311 0.02502 0.000001000.00000 57 D8 0.00497 -0.00975 0.000001000.00000 58 D9 0.01548 -0.04628 0.000001000.00000 59 D10 -0.01506 0.01313 0.000001000.00000 60 D11 -0.02320 -0.02165 0.000001000.00000 61 D12 -0.01269 -0.05817 0.000001000.00000 62 D13 -0.00392 0.05143 0.000001000.00000 63 D14 -0.01206 0.01665 0.000001000.00000 64 D15 -0.00156 -0.01987 0.000001000.00000 65 D16 -0.04090 0.04519 0.000001000.00000 66 D17 0.02926 -0.08138 0.000001000.00000 67 D18 -0.00344 -0.06666 0.000001000.00000 68 D19 0.00656 -0.02831 0.000001000.00000 69 D20 -0.01157 -0.11504 0.000001000.00000 70 D21 -0.00157 -0.07670 0.000001000.00000 71 D22 -0.08260 0.03337 0.000001000.00000 72 D23 -0.09256 0.04140 0.000001000.00000 73 D24 -0.17819 0.23920 0.000001000.00000 74 D25 -0.09351 -0.00315 0.000001000.00000 75 D26 -0.10347 0.00488 0.000001000.00000 76 D27 -0.18911 0.20268 0.000001000.00000 77 D28 0.12818 0.04281 0.000001000.00000 78 D29 0.11342 -0.03629 0.000001000.00000 79 D30 0.13914 0.02559 0.000001000.00000 80 D31 0.14952 0.01383 0.000001000.00000 81 D32 0.13477 -0.06527 0.000001000.00000 82 D33 0.16049 -0.00339 0.000001000.00000 83 D34 0.13623 0.08727 0.000001000.00000 84 D35 0.12147 0.00817 0.000001000.00000 85 D36 0.14720 0.07005 0.000001000.00000 86 D37 -0.07239 -0.04859 0.000001000.00000 87 D38 -0.08503 0.13077 0.000001000.00000 88 D39 -0.00544 -0.09739 0.000001000.00000 89 D40 -0.16225 -0.04383 0.000001000.00000 90 D41 -0.17489 0.13553 0.000001000.00000 91 D42 -0.09530 -0.09263 0.000001000.00000 92 D43 -0.07308 -0.11576 0.000001000.00000 93 D44 -0.08571 0.06360 0.000001000.00000 94 D45 -0.00612 -0.16455 0.000001000.00000 95 D46 -0.11438 0.02988 0.000001000.00000 96 D47 -0.20763 0.09423 0.000001000.00000 97 D48 -0.19548 -0.15234 0.000001000.00000 RFO step: Lambda0=1.816373504D-08 Lambda=-6.93518030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764512 RMS(Int)= 0.00003725 Iteration 2 RMS(Cart)= 0.00003949 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58993 0.00004 0.00000 0.00069 0.00070 2.59063 R2 4.17464 0.00051 0.00000 -0.00095 -0.00094 4.17371 R3 2.02340 0.00030 0.00000 0.00063 0.00063 2.02403 R4 2.03030 0.00005 0.00000 -0.00006 -0.00006 2.03024 R5 2.63450 -0.00015 0.00000 -0.00038 -0.00037 2.63413 R6 2.03062 0.00000 0.00000 0.00005 0.00005 2.03066 R7 2.59000 -0.00020 0.00000 0.00075 0.00076 2.59075 R8 2.03042 0.00000 0.00000 0.00001 0.00001 2.03042 R9 4.17500 -0.00083 0.00000 0.00449 0.00449 4.17948 R10 2.03026 0.00001 0.00000 0.00004 0.00004 2.03030 R11 2.02374 -0.00004 0.00000 0.00000 0.00000 2.02374 R12 2.60052 0.00018 0.00000 0.00179 0.00181 2.60233 R13 2.02499 -0.00011 0.00000 0.00119 0.00122 2.02621 R14 2.02899 -0.00001 0.00000 -0.00008 -0.00008 2.02891 R15 2.02909 0.00001 0.00000 0.00021 0.00021 2.02930 R16 2.02298 0.00012 0.00000 -0.00033 -0.00033 2.02265 R17 7.21243 -0.00050 0.00000 0.00917 0.00914 7.22157 A1 1.78442 0.00000 0.00000 -0.00117 -0.00121 1.78321 A2 2.11452 -0.00004 0.00000 -0.00077 -0.00076 2.11376 A3 2.08789 0.00001 0.00000 0.00055 0.00055 2.08844 A4 1.50221 -0.00011 0.00000 0.00322 0.00322 1.50543 A5 1.79725 0.00018 0.00000 0.00295 0.00299 1.80024 A6 1.99870 0.00000 0.00000 -0.00194 -0.00196 1.99674 A7 2.12298 0.00010 0.00000 -0.00036 -0.00035 2.12263 A8 2.07409 -0.00010 0.00000 -0.00003 -0.00004 2.07405 A9 2.06223 0.00000 0.00000 0.00033 0.00032 2.06255 A10 2.11951 -0.00013 0.00000 0.00153 0.00153 2.12104 A11 2.06439 0.00007 0.00000 0.00008 0.00007 2.06446 A12 2.07505 0.00006 0.00000 -0.00020 -0.00021 2.07484 A13 1.75968 0.00037 0.00000 0.00348 0.00346 1.76314 A14 2.09504 0.00001 0.00000 -0.00076 -0.00076 2.09427 A15 2.10807 -0.00006 0.00000 0.00080 0.00080 2.10888 A16 1.81237 -0.00026 0.00000 0.00211 0.00212 1.81449 A17 1.51007 -0.00039 0.00000 -0.00309 -0.00309 1.50698 A18 1.99899 0.00016 0.00000 -0.00122 -0.00122 1.99778 A19 1.89353 0.00028 0.00000 0.00006 -0.00001 1.89352 A20 1.63211 -0.00023 0.00000 -0.00084 -0.00080 1.63131 A21 1.56790 0.00010 0.00000 0.00061 0.00064 1.56855 A22 2.09222 -0.00017 0.00000 0.00116 0.00115 2.09337 A23 2.09212 0.00009 0.00000 -0.00068 -0.00068 2.09144 A24 2.01068 0.00002 0.00000 -0.00046 -0.00045 2.01023 A25 1.91379 -0.00034 0.00000 0.00119 0.00117 1.91496 A26 1.60376 0.00021 0.00000 -0.00612 -0.00612 1.59764 A27 1.57321 0.00047 0.00000 0.00965 0.00967 1.58287 A28 2.08713 -0.00010 0.00000 -0.00064 -0.00064 2.08650 A29 2.09525 0.00010 0.00000 -0.00034 -0.00038 2.09487 A30 2.01357 -0.00015 0.00000 -0.00113 -0.00112 2.01245 A31 1.21588 0.00020 0.00000 0.00603 0.00601 1.22189 A32 0.58535 -0.00005 0.00000 -0.00832 -0.00831 0.57705 D1 -1.01278 0.00008 0.00000 -0.00246 -0.00243 -1.01521 D2 1.89139 0.00009 0.00000 -0.00277 -0.00275 1.88864 D3 0.60722 -0.00006 0.00000 0.00048 0.00049 0.60771 D4 -2.77179 -0.00005 0.00000 0.00017 0.00017 -2.77162 D5 -2.98169 -0.00015 0.00000 -0.00556 -0.00555 -2.98724 D6 -0.07752 -0.00014 0.00000 -0.00587 -0.00587 -0.08339 D7 0.78844 0.00026 0.00000 0.01408 0.01408 0.80252 D8 2.92527 0.00015 0.00000 0.01098 0.01098 2.93626 D9 -1.34400 0.00002 0.00000 0.01010 0.01008 -1.33392 D10 -1.32419 0.00032 0.00000 0.01425 0.01424 -1.30995 D11 0.81265 0.00022 0.00000 0.01114 0.01114 0.82379 D12 2.82656 0.00009 0.00000 0.01026 0.01024 2.83680 D13 2.96463 0.00034 0.00000 0.01544 0.01543 2.98007 D14 -1.18172 0.00024 0.00000 0.01233 0.01234 -1.16938 D15 0.83220 0.00010 0.00000 0.01145 0.01143 0.84363 D16 -1.21365 0.00015 0.00000 -0.00196 -0.00197 -1.21562 D17 2.35397 0.00023 0.00000 0.00321 0.00319 2.35716 D18 0.01267 0.00002 0.00000 0.00042 0.00043 0.01309 D19 2.91685 0.00005 0.00000 0.00719 0.00718 2.92403 D20 -2.89306 0.00002 0.00000 0.00077 0.00079 -2.89227 D21 0.01112 0.00005 0.00000 0.00754 0.00755 0.01867 D22 1.03529 -0.00006 0.00000 -0.00419 -0.00420 1.03109 D23 3.00876 -0.00012 0.00000 0.00055 0.00054 3.00930 D24 -0.57747 0.00020 0.00000 -0.00280 -0.00281 -0.58028 D25 -1.86748 -0.00010 0.00000 -0.01103 -0.01104 -1.87852 D26 0.10599 -0.00016 0.00000 -0.00629 -0.00630 0.09969 D27 2.80294 0.00016 0.00000 -0.00965 -0.00965 2.79330 D28 -0.97158 0.00035 0.00000 0.01637 0.01638 -0.95521 D29 1.17769 0.00014 0.00000 0.01729 0.01729 1.19497 D30 -3.09412 0.00016 0.00000 0.01685 0.01685 -3.07727 D31 3.13191 0.00029 0.00000 0.01485 0.01485 -3.13642 D32 -1.00200 0.00008 0.00000 0.01577 0.01576 -0.98624 D33 1.00937 0.00010 0.00000 0.01533 0.01532 1.02470 D34 1.13487 0.00023 0.00000 0.01676 0.01676 1.15163 D35 -2.99905 0.00002 0.00000 0.01768 0.01767 -2.98138 D36 -0.98767 0.00004 0.00000 0.01724 0.01724 -0.97044 D37 0.10261 -0.00045 0.00000 -0.01644 -0.01644 0.08617 D38 -1.71361 -0.00043 0.00000 -0.00922 -0.00922 -1.72283 D39 1.88452 -0.00003 0.00000 -0.00369 -0.00370 1.88082 D40 -1.73807 -0.00027 0.00000 -0.01601 -0.01602 -1.75409 D41 2.72889 -0.00025 0.00000 -0.00879 -0.00879 2.72010 D42 0.04384 0.00015 0.00000 -0.00326 -0.00328 0.04056 D43 1.86309 -0.00010 0.00000 -0.01595 -0.01596 1.84713 D44 0.04687 -0.00009 0.00000 -0.00873 -0.00873 0.03814 D45 -2.63819 0.00031 0.00000 -0.00321 -0.00322 -2.64141 D46 1.11918 0.00033 0.00000 0.00768 0.00770 1.12688 D47 -2.46149 0.00020 0.00000 0.00754 0.00756 -2.45394 D48 -2.49766 0.00007 0.00000 0.00963 0.00967 -2.48799 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.031081 0.001800 NO RMS Displacement 0.007644 0.001200 NO Predicted change in Energy=-3.486931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530742 -0.430961 -0.389425 2 6 0 0.753514 0.690649 -0.257946 3 6 0 -0.637425 0.614154 -0.208342 4 6 0 -1.292014 -0.588677 -0.273608 5 6 0 -0.440741 -1.629112 1.482634 6 6 0 0.931866 -1.621530 1.371807 7 1 0 1.203936 -1.264989 -0.976608 8 1 0 2.596946 -0.354549 -0.281648 9 1 0 1.221373 1.614750 0.028178 10 1 0 -1.184765 1.486929 0.096840 11 1 0 -2.353205 -0.632125 -0.111442 12 1 0 -0.899027 -1.396458 -0.856628 13 1 0 -0.924593 -0.978515 2.184258 14 1 0 -0.992607 -2.512875 1.223528 15 1 0 1.437363 -2.489880 0.992840 16 1 0 1.517397 -0.993995 2.011324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370904 0.000000 3 C 2.413712 1.393924 0.000000 4 C 2.829531 2.412697 1.370967 0.000000 5 C 2.971012 3.136424 2.816084 2.211686 0.000000 6 C 2.208630 2.834445 3.155603 2.952934 1.377094 7 H 1.071069 2.131636 2.740806 2.679808 2.980841 8 H 1.074358 2.119255 3.377116 3.896010 3.736943 9 H 2.110695 1.074580 2.124209 3.356082 3.924373 10 H 3.359871 2.125290 1.074454 2.111131 3.490517 11 H 3.899075 3.379778 2.122852 1.074389 2.681899 12 H 2.655982 2.728613 2.128678 1.070916 2.395057 13 H 3.598934 3.400957 2.888528 2.515566 1.072225 14 H 3.647366 3.937800 3.457560 2.456338 1.073652 15 H 2.481638 3.485381 3.922067 3.559208 2.123227 16 H 2.465924 2.927649 3.486592 3.643897 2.125369 6 7 8 9 10 6 C 0.000000 7 H 2.390857 0.000000 8 H 2.666768 1.803427 0.000000 9 H 3.516058 3.050048 2.422050 0.000000 10 H 3.970917 3.798846 4.223225 2.410509 0.000000 11 H 3.737732 3.715142 4.960848 4.224399 2.428790 12 H 2.892879 2.110481 3.692966 3.787658 3.050355 13 H 2.126025 3.821488 4.344107 3.997358 3.240897 14 H 2.126047 3.350018 4.450710 4.834031 4.159902 15 H 1.073860 2.331002 2.743828 4.221991 4.846997 16 H 1.070341 3.016527 2.613817 3.290296 4.137863 11 12 13 14 15 11 H 0.000000 12 H 1.803924 0.000000 13 H 2.726014 3.069579 0.000000 14 H 2.677797 2.362667 1.811598 0.000000 15 H 4.363382 3.174085 3.046726 2.441003 0.000000 16 H 4.429294 3.771767 2.448155 3.037719 1.811460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427831 1.422934 0.475928 2 6 0 1.291674 0.695088 -0.300855 3 6 0 1.296472 -0.698661 -0.279256 4 6 0 0.426439 -1.406400 0.509222 5 6 0 -1.519571 -0.695141 -0.264541 6 6 0 -1.540772 0.680056 -0.195476 7 1 0 0.143539 1.086058 1.452085 8 1 0 0.350094 2.484859 0.332694 9 1 0 1.819803 1.192069 -1.093831 10 1 0 1.842046 -1.217855 -1.045571 11 1 0 0.366757 -2.475230 0.417832 12 1 0 0.111041 -1.024162 1.458580 13 1 0 -1.394378 -1.181532 -1.211862 14 1 0 -2.026264 -1.275332 0.483370 15 1 0 -2.035345 1.161410 0.627246 16 1 0 -1.469738 1.262460 -1.090679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373207 3.6220922 2.3520189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.4297288464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 -0.000265 0.000671 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. 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) = -231.603003044 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295955 0.000214811 -0.000153405 2 6 -0.000204503 -0.000399293 0.000162738 3 6 -0.000023984 -0.000120253 -0.000339222 4 6 0.000293684 0.000306344 0.000283847 5 6 0.000171861 0.000011611 -0.001500935 6 6 -0.000715831 0.000513877 0.000003138 7 1 -0.001025896 0.000033335 0.000527728 8 1 0.000128954 -0.000086289 -0.000170527 9 1 0.000003853 -0.000016267 -0.000047102 10 1 0.000030090 -0.000077651 0.000280257 11 1 0.000047927 0.000183784 0.000482628 12 1 0.000331654 -0.000107668 0.000409883 13 1 0.000287395 -0.000417858 -0.000934689 14 1 0.000075053 -0.000052039 0.000019569 15 1 0.000172708 -0.000127284 0.000719116 16 1 0.000131079 0.000140839 0.000256976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500935 RMS 0.000399800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056465 RMS 0.000228236 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04276 0.00394 0.01193 0.01519 0.01738 Eigenvalues --- 0.02376 0.02656 0.03014 0.03281 0.03643 Eigenvalues --- 0.04111 0.05294 0.05426 0.05936 0.06336 Eigenvalues --- 0.06737 0.07049 0.07722 0.09905 0.12102 Eigenvalues --- 0.13168 0.14257 0.14560 0.18013 0.19839 Eigenvalues --- 0.20529 0.23777 0.28817 0.32471 0.33193 Eigenvalues --- 0.33869 0.34524 0.35964 0.36144 0.36624 Eigenvalues --- 0.36708 0.37686 0.38532 0.43506 0.53767 Eigenvalues --- 0.58792 0.663761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50333 0.47905 0.23746 0.20217 -0.16924 D3 D48 A17 D41 D38 1 -0.16039 -0.15553 -0.15388 0.14539 0.14462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02184 -0.11358 -0.00028 -0.04276 2 R2 -0.45567 0.47905 0.00052 0.00394 3 R3 -0.01746 -0.00371 -0.00024 0.01193 4 R4 0.00288 0.00346 -0.00051 0.01519 5 R5 -0.02386 0.10017 0.00010 0.01738 6 R6 0.00111 0.00199 0.00003 0.02376 7 R7 0.01760 -0.11705 -0.00003 0.02656 8 R8 0.00112 0.00077 0.00014 0.03014 9 R9 -0.47599 0.50333 0.00004 0.03281 10 R10 0.00334 0.00056 -0.00009 0.03643 11 R11 0.00302 0.00853 0.00002 0.04111 12 R12 0.04083 -0.10595 0.00005 0.05294 13 R13 -0.01732 -0.00512 0.00015 0.05426 14 R14 0.00191 -0.00571 -0.00035 0.05936 15 R15 0.00157 0.00076 0.00004 0.06336 16 R16 0.00215 -0.00866 0.00011 0.06737 17 R17 -0.04156 -0.05847 0.00015 0.07049 18 A1 -0.01047 -0.00750 -0.00031 0.07722 19 A2 0.01949 0.03830 -0.00067 0.09905 20 A3 -0.02516 0.02238 0.00040 0.12102 21 A4 0.03936 -0.12336 0.00040 0.13168 22 A5 0.03674 0.00600 -0.00011 0.14257 23 A6 -0.02044 -0.00881 -0.00025 0.14560 24 A7 0.02541 0.03119 -0.00023 0.18013 25 A8 -0.01459 -0.00080 0.00015 0.19839 26 A9 -0.00869 -0.01995 -0.00126 0.20529 27 A10 0.02113 0.03257 -0.00039 0.23777 28 A11 -0.00633 -0.02012 -0.00069 0.28817 29 A12 -0.01248 -0.00482 0.00030 0.32471 30 A13 0.02735 -0.06087 0.00001 0.33193 31 A14 -0.02492 0.03958 -0.00006 0.33869 32 A15 -0.00552 0.07661 -0.00011 0.34524 33 A16 -0.01452 0.02905 -0.00001 0.35964 34 A17 0.06764 -0.15388 -0.00010 0.36144 35 A18 -0.00246 -0.03818 -0.00014 0.36624 36 A19 0.04120 0.04937 0.00016 0.36708 37 A20 0.06908 0.00698 0.00013 0.37686 38 A21 -0.01745 -0.10485 0.00016 0.38532 39 A22 -0.05222 -0.08622 -0.00033 0.43506 40 A23 -0.01156 0.03970 -0.00039 0.53767 41 A24 0.02495 0.07181 -0.00058 0.58792 42 A25 0.05635 -0.07264 -0.00035 0.66376 43 A26 -0.01396 -0.11611 0.000001000.00000 44 A27 0.03399 -0.04324 0.000001000.00000 45 A28 -0.01512 0.03806 0.000001000.00000 46 A29 -0.02802 0.08950 0.000001000.00000 47 A30 0.00951 -0.02836 0.000001000.00000 48 A31 -0.04816 0.08819 0.000001000.00000 49 A32 -0.11310 0.03537 0.000001000.00000 50 D1 0.07871 -0.01797 0.000001000.00000 51 D2 0.08780 0.03017 0.000001000.00000 52 D3 0.12408 -0.16039 0.000001000.00000 53 D4 0.13317 -0.11225 0.000001000.00000 54 D5 0.05237 -0.03077 0.000001000.00000 55 D6 0.06146 0.01737 0.000001000.00000 56 D7 0.01234 0.01341 0.000001000.00000 57 D8 0.00419 -0.01490 0.000001000.00000 58 D9 0.01454 -0.04784 0.000001000.00000 59 D10 -0.01542 0.00076 0.000001000.00000 60 D11 -0.02357 -0.02755 0.000001000.00000 61 D12 -0.01322 -0.06049 0.000001000.00000 62 D13 -0.00456 0.03758 0.000001000.00000 63 D14 -0.01271 0.00926 0.000001000.00000 64 D15 -0.00236 -0.02368 0.000001000.00000 65 D16 -0.04100 0.04260 0.000001000.00000 66 D17 0.02905 -0.08751 0.000001000.00000 67 D18 -0.00344 -0.06360 0.000001000.00000 68 D19 0.00627 -0.02661 0.000001000.00000 69 D20 -0.01166 -0.11389 0.000001000.00000 70 D21 -0.00195 -0.07689 0.000001000.00000 71 D22 -0.08310 0.03506 0.000001000.00000 72 D23 -0.09316 0.04604 0.000001000.00000 73 D24 -0.17859 0.23746 0.000001000.00000 74 D25 -0.09369 -0.00023 0.000001000.00000 75 D26 -0.10375 0.01075 0.000001000.00000 76 D27 -0.18918 0.20217 0.000001000.00000 77 D28 0.12777 0.02723 0.000001000.00000 78 D29 0.11299 -0.04965 0.000001000.00000 79 D30 0.13865 0.01559 0.000001000.00000 80 D31 0.14938 -0.00188 0.000001000.00000 81 D32 0.13460 -0.07876 0.000001000.00000 82 D33 0.16025 -0.01352 0.000001000.00000 83 D34 0.13603 0.07381 0.000001000.00000 84 D35 0.12125 -0.00306 0.000001000.00000 85 D36 0.14690 0.06217 0.000001000.00000 86 D37 -0.07318 -0.03065 0.000001000.00000 87 D38 -0.08576 0.14462 0.000001000.00000 88 D39 -0.00640 -0.08937 0.000001000.00000 89 D40 -0.16222 -0.02988 0.000001000.00000 90 D41 -0.17481 0.14539 0.000001000.00000 91 D42 -0.09544 -0.08860 0.000001000.00000 92 D43 -0.07329 -0.11052 0.000001000.00000 93 D44 -0.08587 0.06475 0.000001000.00000 94 D45 -0.00650 -0.16924 0.000001000.00000 95 D46 -0.11595 0.02023 0.000001000.00000 96 D47 -0.20899 0.09161 0.000001000.00000 97 D48 -0.19678 -0.15553 0.000001000.00000 RFO step: Lambda0=1.826465748D-06 Lambda=-1.13598755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01347183 RMS(Int)= 0.00010865 Iteration 2 RMS(Cart)= 0.00012282 RMS(Int)= 0.00004642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59063 -0.00015 0.00000 -0.00024 -0.00020 2.59043 R2 4.17371 0.00021 0.00000 0.00016 0.00020 4.17391 R3 2.02403 0.00021 0.00000 0.00075 0.00077 2.02480 R4 2.03024 0.00010 0.00000 0.00053 0.00053 2.03077 R5 2.63413 -0.00025 0.00000 0.00093 0.00097 2.63511 R6 2.03066 -0.00002 0.00000 -0.00009 -0.00009 2.03057 R7 2.59075 -0.00050 0.00000 -0.00122 -0.00121 2.58954 R8 2.03042 0.00000 0.00000 -0.00014 -0.00014 2.03029 R9 4.17948 -0.00106 0.00000 0.00784 0.00784 4.18732 R10 2.03030 0.00002 0.00000 -0.00005 -0.00005 2.03025 R11 2.02374 -0.00002 0.00000 0.00084 0.00084 2.02457 R12 2.60233 -0.00047 0.00000 -0.00083 -0.00079 2.60154 R13 2.02621 -0.00030 0.00000 -0.00022 -0.00013 2.02608 R14 2.02891 0.00000 0.00000 -0.00007 -0.00007 2.02884 R15 2.02930 -0.00007 0.00000 -0.00029 -0.00029 2.02901 R16 2.02265 0.00031 0.00000 0.00045 0.00045 2.02310 R17 7.22157 -0.00085 0.00000 -0.01312 -0.01323 7.20834 A1 1.78321 -0.00017 0.00000 -0.00371 -0.00386 1.77935 A2 2.11376 -0.00001 0.00000 -0.00227 -0.00223 2.11153 A3 2.08844 0.00001 0.00000 0.00221 0.00223 2.09067 A4 1.50543 0.00000 0.00000 -0.00142 -0.00139 1.50404 A5 1.80024 0.00013 0.00000 0.00442 0.00452 1.80477 A6 1.99674 0.00003 0.00000 0.00026 0.00022 1.99696 A7 2.12263 0.00017 0.00000 -0.00061 -0.00058 2.12204 A8 2.07405 -0.00010 0.00000 0.00049 0.00048 2.07453 A9 2.06255 -0.00007 0.00000 -0.00016 -0.00019 2.06236 A10 2.12104 -0.00021 0.00000 -0.00072 -0.00073 2.12031 A11 2.06446 0.00012 0.00000 0.00144 0.00143 2.06589 A12 2.07484 0.00007 0.00000 0.00073 0.00072 2.07556 A13 1.76314 0.00028 0.00000 0.00397 0.00390 1.76704 A14 2.09427 -0.00002 0.00000 0.00103 0.00104 2.09532 A15 2.10888 -0.00005 0.00000 -0.00106 -0.00106 2.10781 A16 1.81449 -0.00033 0.00000 0.00052 0.00055 1.81504 A17 1.50698 -0.00033 0.00000 -0.00416 -0.00415 1.50283 A18 1.99778 0.00022 0.00000 -0.00040 -0.00040 1.99738 A19 1.89352 0.00026 0.00000 0.00141 0.00120 1.89472 A20 1.63131 -0.00025 0.00000 -0.00123 -0.00109 1.63023 A21 1.56855 0.00019 0.00000 0.00520 0.00528 1.57382 A22 2.09337 -0.00013 0.00000 -0.00358 -0.00360 2.08977 A23 2.09144 0.00001 0.00000 0.00128 0.00130 2.09274 A24 2.01023 0.00003 0.00000 0.00003 0.00003 2.01025 A25 1.91496 -0.00022 0.00000 -0.00066 -0.00077 1.91420 A26 1.59764 0.00023 0.00000 -0.00760 -0.00756 1.59008 A27 1.58287 0.00024 0.00000 0.01185 0.01192 1.59479 A28 2.08650 -0.00010 0.00000 0.00378 0.00380 2.09030 A29 2.09487 0.00009 0.00000 -0.00226 -0.00229 2.09258 A30 2.01245 -0.00010 0.00000 -0.00334 -0.00332 2.00913 A31 1.22189 0.00006 0.00000 0.01735 0.01732 1.23920 A32 0.57705 -0.00003 0.00000 -0.01247 -0.01245 0.56460 D1 -1.01521 0.00008 0.00000 -0.00637 -0.00631 -1.02152 D2 1.88864 0.00006 0.00000 -0.00777 -0.00773 1.88091 D3 0.60771 -0.00003 0.00000 -0.01091 -0.01088 0.59683 D4 -2.77162 -0.00004 0.00000 -0.01231 -0.01230 -2.78392 D5 -2.98724 0.00004 0.00000 -0.01029 -0.01026 -2.99750 D6 -0.08339 0.00002 0.00000 -0.01169 -0.01168 -0.09507 D7 0.80252 0.00022 0.00000 0.02828 0.02827 0.83078 D8 2.93626 0.00016 0.00000 0.02889 0.02891 2.96517 D9 -1.33392 0.00007 0.00000 0.02577 0.02576 -1.30816 D10 -1.30995 0.00024 0.00000 0.03110 0.03104 -1.27891 D11 0.82379 0.00018 0.00000 0.03171 0.03169 0.85547 D12 2.83680 0.00009 0.00000 0.02859 0.02854 2.86534 D13 2.98007 0.00020 0.00000 0.03100 0.03098 3.01105 D14 -1.16938 0.00014 0.00000 0.03161 0.03163 -1.13775 D15 0.84363 0.00005 0.00000 0.02850 0.02848 0.87211 D16 -1.21562 0.00019 0.00000 0.00294 0.00292 -1.21270 D17 2.35716 0.00013 0.00000 0.00184 0.00179 2.35896 D18 0.01309 0.00001 0.00000 -0.00214 -0.00212 0.01097 D19 2.92403 -0.00010 0.00000 0.00518 0.00518 2.92921 D20 -2.89227 0.00003 0.00000 -0.00084 -0.00079 -2.89307 D21 0.01867 -0.00008 0.00000 0.00648 0.00650 0.02517 D22 1.03109 0.00000 0.00000 -0.00282 -0.00285 1.02824 D23 3.00930 -0.00022 0.00000 0.00114 0.00111 3.01042 D24 -0.58028 0.00023 0.00000 -0.00006 -0.00006 -0.58034 D25 -1.87852 0.00011 0.00000 -0.01027 -0.01027 -1.88879 D26 0.09969 -0.00010 0.00000 -0.00631 -0.00631 0.09338 D27 2.79330 0.00034 0.00000 -0.00751 -0.00748 2.78581 D28 -0.95521 0.00021 0.00000 0.02512 0.02516 -0.93005 D29 1.19497 0.00004 0.00000 0.02108 0.02109 1.21606 D30 -3.07727 0.00008 0.00000 0.02143 0.02144 -3.05584 D31 -3.13642 0.00024 0.00000 0.02202 0.02204 -3.11438 D32 -0.98624 0.00007 0.00000 0.01798 0.01797 -0.96827 D33 1.02470 0.00011 0.00000 0.01832 0.01832 1.04302 D34 1.15163 0.00011 0.00000 0.02342 0.02344 1.17507 D35 -2.98138 -0.00006 0.00000 0.01938 0.01937 -2.96200 D36 -0.97044 -0.00003 0.00000 0.01973 0.01972 -0.95072 D37 0.08617 -0.00041 0.00000 -0.03015 -0.03015 0.05602 D38 -1.72283 -0.00050 0.00000 -0.02208 -0.02205 -1.74488 D39 1.88082 -0.00021 0.00000 -0.01680 -0.01681 1.86400 D40 -1.75409 -0.00021 0.00000 -0.02776 -0.02778 -1.78187 D41 2.72010 -0.00030 0.00000 -0.01969 -0.01969 2.70041 D42 0.04056 -0.00001 0.00000 -0.01442 -0.01445 0.02611 D43 1.84713 0.00000 0.00000 -0.02221 -0.02224 1.82490 D44 0.03814 -0.00009 0.00000 -0.01414 -0.01414 0.02399 D45 -2.64141 0.00020 0.00000 -0.00887 -0.00890 -2.65031 D46 1.12688 0.00033 0.00000 0.01316 0.01315 1.14003 D47 -2.45394 0.00013 0.00000 0.00823 0.00823 -2.44570 D48 -2.48799 0.00016 0.00000 0.01411 0.01422 -2.47376 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.048275 0.001800 NO RMS Displacement 0.013472 0.001200 NO Predicted change in Energy=-5.686845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527709 -0.436813 -0.393858 2 6 0 0.756781 0.688712 -0.259883 3 6 0 -0.634846 0.618582 -0.205889 4 6 0 -1.294081 -0.580951 -0.271664 5 6 0 -0.440097 -1.639763 1.477495 6 6 0 0.932771 -1.612307 1.378929 7 1 0 1.188250 -1.272180 -0.972641 8 1 0 2.595871 -0.366616 -0.299257 9 1 0 1.229647 1.610274 0.026026 10 1 0 -1.178749 1.494486 0.096203 11 1 0 -2.355029 -0.621534 -0.107374 12 1 0 -0.905137 -1.388654 -0.858306 13 1 0 -0.935285 -1.004061 2.184737 14 1 0 -0.978528 -2.528244 1.206666 15 1 0 1.458031 -2.473116 1.010213 16 1 0 1.501451 -0.974998 2.024363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370797 0.000000 3 C 2.413676 1.394439 0.000000 4 C 2.828109 2.412098 1.370328 0.000000 5 C 2.970070 3.142100 2.823443 2.215836 0.000000 6 C 2.208736 2.830435 3.153718 2.957537 1.376676 7 H 1.071476 2.130560 2.736159 2.670417 2.964759 8 H 1.074638 2.120735 3.378885 3.895950 3.740970 9 H 2.110855 1.074534 2.124516 3.355486 3.931609 10 H 3.360802 2.126581 1.074382 2.110940 3.503868 11 H 3.897672 3.379847 2.122881 1.074360 2.686180 12 H 2.653385 2.726817 2.127840 1.071359 2.394845 13 H 3.610715 3.421218 2.904880 2.518266 1.072156 14 H 3.635517 3.938384 3.466403 2.465154 1.073618 15 H 2.474430 3.478800 3.926530 3.577375 2.125022 16 H 2.477524 2.922369 3.475239 3.638958 2.123814 6 7 8 9 10 6 C 0.000000 7 H 2.389736 0.000000 8 H 2.670946 1.804131 0.000000 9 H 3.507636 3.050834 2.424968 0.000000 10 H 3.969391 3.794674 4.227037 2.412199 0.000000 11 H 3.741705 3.704976 4.961170 4.224768 2.429530 12 H 2.903988 2.099739 3.689736 3.785884 3.049335 13 H 2.123423 3.814488 4.364129 4.022649 3.265576 14 H 2.126425 3.319940 4.440357 4.837073 4.177987 15 H 1.073704 2.333825 2.728871 4.206525 4.850761 16 H 1.070581 3.027944 2.639525 3.278850 4.123060 11 12 13 14 15 11 H 0.000000 12 H 1.804040 0.000000 13 H 2.723191 3.067398 0.000000 14 H 2.693882 2.359695 1.811526 0.000000 15 H 4.383695 3.201872 3.043943 2.445087 0.000000 16 H 4.420597 3.777904 2.442181 3.038338 1.809625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423640 1.420566 0.482278 2 6 0 1.289373 0.700270 -0.299237 3 6 0 1.299132 -0.694055 -0.284355 4 6 0 0.434200 -1.407444 0.503533 5 6 0 -1.524127 -0.697877 -0.252376 6 6 0 -1.539429 0.677924 -0.205730 7 1 0 0.135411 1.070505 1.453072 8 1 0 0.346795 2.484609 0.352838 9 1 0 1.813793 1.202719 -1.091165 10 1 0 1.849190 -1.208874 -1.050315 11 1 0 0.377342 -2.476146 0.409241 12 1 0 0.121346 -1.029186 1.455821 13 1 0 -1.413163 -1.196803 -1.194861 14 1 0 -2.026823 -1.264866 0.508200 15 1 0 -2.035884 1.178319 0.604195 16 1 0 -1.464740 1.243416 -1.111701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4385110 3.6162194 2.3500731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.3792976724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000228 -0.000458 -0.001076 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. 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) = -231.603079760 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006479 0.000346927 -0.000436785 2 6 -0.000070649 -0.000508051 0.000354292 3 6 0.000013620 -0.000078808 -0.000573666 4 6 0.000165458 -0.000189692 -0.000241127 5 6 0.000506756 0.000047309 -0.000699382 6 6 -0.000348580 -0.000071924 0.000423221 7 1 -0.000617091 0.000335412 0.000556050 8 1 -0.000169794 -0.000076151 0.000219168 9 1 0.000081794 0.000071603 -0.000351666 10 1 0.000164867 -0.000109311 0.000676835 11 1 0.000056176 0.000219287 0.000522025 12 1 0.000187617 0.000038582 0.000744416 13 1 -0.000095662 -0.000112584 -0.001292138 14 1 0.000101405 -0.000017736 -0.000154609 15 1 -0.000112058 -0.000280008 0.000354097 16 1 0.000129663 0.000385144 -0.000100730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292138 RMS 0.000375301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059447 RMS 0.000226853 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04286 0.00266 0.01157 0.01489 0.01740 Eigenvalues --- 0.02371 0.02661 0.03004 0.03305 0.03707 Eigenvalues --- 0.04111 0.05300 0.05426 0.05933 0.06334 Eigenvalues --- 0.06748 0.07051 0.07732 0.09866 0.12064 Eigenvalues --- 0.13175 0.14280 0.14551 0.18035 0.19823 Eigenvalues --- 0.20485 0.23773 0.28846 0.32530 0.33194 Eigenvalues --- 0.33871 0.34524 0.35964 0.36144 0.36626 Eigenvalues --- 0.36709 0.37682 0.38530 0.43497 0.53752 Eigenvalues --- 0.58783 0.663781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50654 0.47556 0.23893 0.20490 -0.17028 D3 A17 D41 D48 D38 1 -0.15600 -0.15322 0.15235 -0.15178 0.14944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02149 -0.11298 -0.00015 -0.04286 2 R2 -0.45406 0.47556 -0.00035 0.00266 3 R3 -0.01707 -0.00638 -0.00009 0.01157 4 R4 0.00288 0.00256 -0.00009 0.01489 5 R5 -0.02348 0.09925 0.00000 0.01740 6 R6 0.00112 0.00202 0.00002 0.02371 7 R7 0.01857 -0.11672 -0.00011 0.02661 8 R8 0.00113 0.00095 -0.00008 0.03004 9 R9 -0.47554 0.50654 -0.00006 0.03305 10 R10 0.00336 0.00049 0.00017 0.03707 11 R11 0.00300 0.00808 -0.00001 0.04111 12 R12 0.04123 -0.10664 -0.00008 0.05300 13 R13 -0.01680 -0.00484 0.00005 0.05426 14 R14 0.00193 -0.00533 -0.00037 0.05933 15 R15 0.00161 0.00121 0.00006 0.06334 16 R16 0.00216 -0.00967 -0.00009 0.06748 17 R17 -0.04158 -0.05791 0.00006 0.07051 18 A1 -0.01049 -0.00517 -0.00042 0.07732 19 A2 0.01907 0.03778 -0.00064 0.09866 20 A3 -0.02470 0.02213 0.00046 0.12064 21 A4 0.04005 -0.12140 0.00024 0.13175 22 A5 0.03639 0.00216 0.00001 0.14280 23 A6 -0.02057 -0.00834 -0.00027 0.14551 24 A7 0.02506 0.03024 -0.00038 0.18035 25 A8 -0.01443 -0.00039 0.00032 0.19823 26 A9 -0.00844 -0.01957 -0.00158 0.20485 27 A10 0.02204 0.03249 -0.00010 0.23773 28 A11 -0.00690 -0.02075 -0.00058 0.28846 29 A12 -0.01296 -0.00461 -0.00013 0.32530 30 A13 0.02676 -0.06353 -0.00009 0.33194 31 A14 -0.02524 0.03981 0.00003 0.33871 32 A15 -0.00518 0.07768 0.00013 0.34524 33 A16 -0.01403 0.03089 0.00013 0.35964 34 A17 0.06782 -0.15322 0.00000 0.36144 35 A18 -0.00250 -0.03928 0.00005 0.36626 36 A19 0.04025 0.04862 -0.00002 0.36709 37 A20 0.06835 0.00519 -0.00014 0.37682 38 A21 -0.01638 -0.10750 0.00029 0.38530 39 A22 -0.05119 -0.08468 -0.00020 0.43497 40 A23 -0.01218 0.03886 -0.00012 0.53752 41 A24 0.02436 0.07375 -0.00015 0.58783 42 A25 0.05547 -0.07300 -0.00061 0.66378 43 A26 -0.01406 -0.11344 0.000001000.00000 44 A27 0.03480 -0.04649 0.000001000.00000 45 A28 -0.01469 0.03657 0.000001000.00000 46 A29 -0.02880 0.08948 0.000001000.00000 47 A30 0.00962 -0.02538 0.000001000.00000 48 A31 -0.04902 0.08437 0.000001000.00000 49 A32 -0.11355 0.03837 0.000001000.00000 50 D1 0.07892 -0.01734 0.000001000.00000 51 D2 0.08821 0.02980 0.000001000.00000 52 D3 0.12479 -0.15600 0.000001000.00000 53 D4 0.13408 -0.10886 0.000001000.00000 54 D5 0.05280 -0.02686 0.000001000.00000 55 D6 0.06209 0.02027 0.000001000.00000 56 D7 0.01079 0.00894 0.000001000.00000 57 D8 0.00245 -0.01870 0.000001000.00000 58 D9 0.01271 -0.04965 0.000001000.00000 59 D10 -0.01649 -0.00439 0.000001000.00000 60 D11 -0.02483 -0.03203 0.000001000.00000 61 D12 -0.01457 -0.06298 0.000001000.00000 62 D13 -0.00583 0.03219 0.000001000.00000 63 D14 -0.01417 0.00455 0.000001000.00000 64 D15 -0.00391 -0.02640 0.000001000.00000 65 D16 -0.04107 0.04215 0.000001000.00000 66 D17 0.02902 -0.08717 0.000001000.00000 67 D18 -0.00339 -0.06449 0.000001000.00000 68 D19 0.00603 -0.02870 0.000001000.00000 69 D20 -0.01179 -0.11379 0.000001000.00000 70 D21 -0.00236 -0.07799 0.000001000.00000 71 D22 -0.08373 0.03628 0.000001000.00000 72 D23 -0.09385 0.04786 0.000001000.00000 73 D24 -0.17908 0.23893 0.000001000.00000 74 D25 -0.09399 0.00226 0.000001000.00000 75 D26 -0.10411 0.01384 0.000001000.00000 76 D27 -0.18934 0.20490 0.000001000.00000 77 D28 0.12673 0.02339 0.000001000.00000 78 D29 0.11235 -0.05290 0.000001000.00000 79 D30 0.13781 0.01395 0.000001000.00000 80 D31 0.14877 -0.00556 0.000001000.00000 81 D32 0.13439 -0.08185 0.000001000.00000 82 D33 0.15985 -0.01500 0.000001000.00000 83 D34 0.13541 0.07097 0.000001000.00000 84 D35 0.12104 -0.00532 0.000001000.00000 85 D36 0.14650 0.06153 0.000001000.00000 86 D37 -0.07423 -0.02374 0.000001000.00000 87 D38 -0.08644 0.14944 0.000001000.00000 88 D39 -0.00737 -0.08645 0.000001000.00000 89 D40 -0.16188 -0.02082 0.000001000.00000 90 D41 -0.17409 0.15235 0.000001000.00000 91 D42 -0.09502 -0.08354 0.000001000.00000 92 D43 -0.07382 -0.10757 0.000001000.00000 93 D44 -0.08603 0.06561 0.000001000.00000 94 D45 -0.00696 -0.17028 0.000001000.00000 95 D46 -0.11876 0.01768 0.000001000.00000 96 D47 -0.21103 0.09406 0.000001000.00000 97 D48 -0.19818 -0.15178 0.000001000.00000 RFO step: Lambda0=5.281349394D-07 Lambda=-7.61294658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321582 RMS(Int)= 0.00010672 Iteration 2 RMS(Cart)= 0.00012166 RMS(Int)= 0.00004810 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59043 -0.00041 0.00000 -0.00047 -0.00043 2.59000 R2 4.17391 0.00022 0.00000 -0.00564 -0.00562 4.16829 R3 2.02480 -0.00021 0.00000 -0.00117 -0.00117 2.02363 R4 2.03077 -0.00015 0.00000 -0.00060 -0.00060 2.03017 R5 2.63511 -0.00017 0.00000 0.00053 0.00059 2.63569 R6 2.03057 0.00000 0.00000 0.00001 0.00001 2.03058 R7 2.58954 -0.00021 0.00000 -0.00091 -0.00089 2.58866 R8 2.03029 0.00002 0.00000 0.00001 0.00001 2.03030 R9 4.18732 -0.00106 0.00000 0.01004 0.01004 4.19736 R10 2.03025 0.00002 0.00000 -0.00016 -0.00016 2.03008 R11 2.02457 -0.00037 0.00000 -0.00043 -0.00043 2.02415 R12 2.60154 -0.00036 0.00000 -0.00078 -0.00073 2.60081 R13 2.02608 -0.00019 0.00000 -0.00061 -0.00052 2.02556 R14 2.02884 0.00000 0.00000 -0.00002 -0.00002 2.02882 R15 2.02901 0.00005 0.00000 0.00041 0.00041 2.02942 R16 2.02310 0.00024 0.00000 0.00061 0.00061 2.02371 R17 7.20834 -0.00082 0.00000 -0.01747 -0.01756 7.19078 A1 1.77935 -0.00013 0.00000 -0.00220 -0.00234 1.77701 A2 2.11153 0.00008 0.00000 -0.00141 -0.00137 2.11016 A3 2.09067 0.00000 0.00000 0.00142 0.00143 2.09210 A4 1.50404 0.00004 0.00000 0.00124 0.00127 1.50531 A5 1.80477 -0.00004 0.00000 0.00050 0.00061 1.80538 A6 1.99696 -0.00002 0.00000 0.00016 0.00012 1.99708 A7 2.12204 0.00009 0.00000 -0.00050 -0.00048 2.12156 A8 2.07453 -0.00010 0.00000 -0.00026 -0.00026 2.07427 A9 2.06236 0.00002 0.00000 0.00035 0.00033 2.06269 A10 2.12031 -0.00005 0.00000 0.00045 0.00046 2.12077 A11 2.06589 -0.00006 0.00000 -0.00056 -0.00057 2.06532 A12 2.07556 0.00007 0.00000 0.00009 0.00008 2.07564 A13 1.76704 0.00008 0.00000 0.00228 0.00220 1.76923 A14 2.09532 0.00002 0.00000 -0.00006 -0.00004 2.09528 A15 2.10781 0.00001 0.00000 0.00019 0.00019 2.10800 A16 1.81504 -0.00031 0.00000 -0.00080 -0.00075 1.81429 A17 1.50283 -0.00028 0.00000 -0.00449 -0.00448 1.49835 A18 1.99738 0.00020 0.00000 0.00105 0.00104 1.99841 A19 1.89472 0.00028 0.00000 0.00190 0.00167 1.89638 A20 1.63023 -0.00041 0.00000 -0.00910 -0.00894 1.62128 A21 1.57382 0.00012 0.00000 0.00623 0.00632 1.58015 A22 2.08977 0.00001 0.00000 0.00024 0.00019 2.08996 A23 2.09274 -0.00004 0.00000 -0.00009 -0.00008 2.09266 A24 2.01025 0.00002 0.00000 0.00028 0.00030 2.01056 A25 1.91420 -0.00022 0.00000 -0.00089 -0.00098 1.91321 A26 1.59008 0.00034 0.00000 -0.00562 -0.00561 1.58447 A27 1.59479 -0.00009 0.00000 0.00977 0.00982 1.60462 A28 2.09030 -0.00018 0.00000 -0.00073 -0.00071 2.08959 A29 2.09258 0.00014 0.00000 0.00011 0.00007 2.09265 A30 2.00913 0.00004 0.00000 -0.00084 -0.00083 2.00830 A31 1.23920 0.00000 0.00000 0.01467 0.01464 1.25384 A32 0.56460 0.00015 0.00000 -0.00929 -0.00922 0.55538 D1 -1.02152 0.00007 0.00000 -0.00479 -0.00472 -1.02624 D2 1.88091 0.00010 0.00000 -0.00672 -0.00667 1.87424 D3 0.59683 0.00006 0.00000 -0.00499 -0.00496 0.59187 D4 -2.78392 0.00008 0.00000 -0.00692 -0.00692 -2.79084 D5 -2.99750 0.00022 0.00000 -0.00452 -0.00448 -3.00199 D6 -0.09507 0.00024 0.00000 -0.00645 -0.00644 -0.10151 D7 0.83078 0.00014 0.00000 0.02780 0.02777 0.85856 D8 2.96517 0.00004 0.00000 0.02433 0.02434 2.98951 D9 -1.30816 0.00008 0.00000 0.02361 0.02360 -1.28455 D10 -1.27891 0.00006 0.00000 0.02909 0.02903 -1.24988 D11 0.85547 -0.00004 0.00000 0.02562 0.02560 0.88107 D12 2.86534 0.00000 0.00000 0.02490 0.02486 2.89020 D13 3.01105 0.00007 0.00000 0.02862 0.02860 3.03964 D14 -1.13775 -0.00004 0.00000 0.02516 0.02516 -1.11259 D15 0.87211 0.00001 0.00000 0.02444 0.02442 0.89653 D16 -1.21270 0.00020 0.00000 0.00156 0.00153 -1.21118 D17 2.35896 0.00005 0.00000 0.00078 0.00072 2.35968 D18 0.01097 0.00000 0.00000 -0.00493 -0.00490 0.00607 D19 2.92921 -0.00023 0.00000 -0.00504 -0.00505 2.92416 D20 -2.89307 -0.00001 0.00000 -0.00293 -0.00288 -2.89595 D21 0.02517 -0.00023 0.00000 -0.00304 -0.00303 0.02214 D22 1.02824 0.00003 0.00000 -0.00355 -0.00359 1.02465 D23 3.01042 -0.00029 0.00000 -0.00294 -0.00297 3.00745 D24 -0.58034 0.00032 0.00000 0.00035 0.00035 -0.57999 D25 -1.88879 0.00028 0.00000 -0.00335 -0.00336 -1.89216 D26 0.09338 -0.00005 0.00000 -0.00274 -0.00274 0.09064 D27 2.78581 0.00057 0.00000 0.00055 0.00057 2.78639 D28 -0.93005 0.00016 0.00000 0.02684 0.02687 -0.90318 D29 1.21606 0.00008 0.00000 0.02365 0.02365 1.23971 D30 -3.05584 0.00009 0.00000 0.02407 0.02406 -3.03177 D31 -3.11438 0.00024 0.00000 0.02622 0.02625 -3.08813 D32 -0.96827 0.00016 0.00000 0.02303 0.02303 -0.94524 D33 1.04302 0.00017 0.00000 0.02345 0.02344 1.06646 D34 1.17507 0.00011 0.00000 0.02626 0.02628 1.20136 D35 -2.96200 0.00003 0.00000 0.02307 0.02306 -2.93894 D36 -0.95072 0.00005 0.00000 0.02349 0.02348 -0.92724 D37 0.05602 -0.00019 0.00000 -0.03048 -0.03048 0.02554 D38 -1.74488 -0.00038 0.00000 -0.02245 -0.02244 -1.76732 D39 1.86400 -0.00037 0.00000 -0.01871 -0.01872 1.84528 D40 -1.78187 0.00013 0.00000 -0.02045 -0.02048 -1.80235 D41 2.70041 -0.00006 0.00000 -0.01243 -0.01243 2.68797 D42 0.02611 -0.00006 0.00000 -0.00869 -0.00872 0.01739 D43 1.82490 0.00013 0.00000 -0.02155 -0.02157 1.80333 D44 0.02399 -0.00006 0.00000 -0.01352 -0.01352 0.01047 D45 -2.65031 -0.00006 0.00000 -0.00979 -0.00981 -2.66011 D46 1.14003 0.00029 0.00000 0.01498 0.01505 1.15507 D47 -2.44570 0.00027 0.00000 0.01594 0.01599 -2.42971 D48 -2.47376 0.00031 0.00000 0.02290 0.02297 -2.45080 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.042292 0.001800 NO RMS Displacement 0.013219 0.001200 NO Predicted change in Energy=-3.849527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524516 -0.443430 -0.396574 2 6 0 0.759625 0.685972 -0.262978 3 6 0 -0.632425 0.622061 -0.204357 4 6 0 -1.297687 -0.573573 -0.270658 5 6 0 -0.438088 -1.650151 1.471629 6 6 0 0.934648 -1.601801 1.385453 7 1 0 1.176149 -1.279140 -0.968382 8 1 0 2.593401 -0.379030 -0.309985 9 1 0 1.237851 1.605411 0.020855 10 1 0 -1.170746 1.499978 0.101887 11 1 0 -2.357722 -0.609570 -0.100093 12 1 0 -0.914917 -1.381868 -0.860124 13 1 0 -0.948907 -1.026441 2.178012 14 1 0 -0.960860 -2.544505 1.189718 15 1 0 1.476129 -2.457103 1.026894 16 1 0 1.487792 -0.953994 2.034462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370568 0.000000 3 C 2.413424 1.394749 0.000000 4 C 2.828006 2.412270 1.369858 0.000000 5 C 2.966172 3.146562 2.830132 2.221147 0.000000 6 C 2.205763 2.825220 3.150997 2.963659 1.376289 7 H 1.070857 2.129026 2.732991 2.665428 2.949078 8 H 1.074319 2.121126 3.379245 3.896147 3.738961 9 H 2.110492 1.074537 2.125002 3.355876 3.938554 10 H 3.360020 2.126515 1.074390 2.110573 3.512306 11 H 3.897085 3.379765 2.122365 1.074273 2.690374 12 H 2.654501 2.727020 2.127337 1.071132 2.395081 13 H 3.617487 3.436550 2.914345 2.514502 1.071880 14 H 3.620487 3.937814 3.475407 2.476030 1.073607 15 H 2.466471 3.472185 3.929788 3.595188 2.124426 16 H 2.484343 2.915124 3.462887 3.635545 2.123777 6 7 8 9 10 6 C 0.000000 7 H 2.388090 0.000000 8 H 2.668547 1.803411 0.000000 9 H 3.498610 3.050088 2.425898 0.000000 10 H 3.962482 3.791687 4.227188 2.412265 0.000000 11 H 3.745807 3.700066 4.960929 4.224797 2.428971 12 H 2.917512 2.096384 3.690072 3.786076 3.048926 13 H 2.122962 3.805195 4.376896 4.044982 3.277545 14 H 2.126018 3.290190 4.423931 4.839667 4.193480 15 H 1.073921 2.336388 2.711813 4.192005 4.849750 16 H 1.070903 3.036431 2.655069 3.266136 4.101786 11 12 13 14 15 11 H 0.000000 12 H 1.804377 0.000000 13 H 2.710776 3.059045 0.000000 14 H 2.712713 2.357051 1.811460 0.000000 15 H 4.402486 3.230180 3.041819 2.443985 0.000000 16 H 4.411681 3.786121 2.441998 3.039607 1.809603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411487 1.419360 0.488494 2 6 0 1.284109 0.710810 -0.295689 3 6 0 1.304590 -0.683771 -0.288566 4 6 0 0.448277 -1.408392 0.497667 5 6 0 -1.525057 -0.705680 -0.241008 6 6 0 -1.539712 0.670314 -0.216587 7 1 0 0.122041 1.058043 1.454106 8 1 0 0.328257 2.483786 0.369200 9 1 0 1.804242 1.221982 -1.084862 10 1 0 1.856103 -1.189592 -1.059468 11 1 0 0.397701 -2.476588 0.395387 12 1 0 0.135252 -1.038299 1.452848 13 1 0 -1.419246 -1.219900 -1.175519 14 1 0 -2.023066 -1.260006 0.531871 15 1 0 -2.041886 1.183391 0.582086 16 1 0 -1.461560 1.221335 -1.131519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4388880 3.6140912 2.3490822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.3685509796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000505 -0.000190 -0.003184 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603133972 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122989 0.000823980 -0.000522883 2 6 0.000088701 -0.000456473 0.000508382 3 6 -0.000047009 -0.000111845 -0.000421130 4 6 0.000150010 -0.000124639 -0.000329067 5 6 0.000597280 0.000331788 -0.000162377 6 6 -0.000257834 -0.000891919 0.000554324 7 1 -0.000592613 -0.000047687 0.000268133 8 1 0.000037711 0.000018859 0.000384500 9 1 0.000033473 0.000113966 -0.000442378 10 1 0.000144723 -0.000098446 0.000628163 11 1 0.000023657 0.000143805 0.000451684 12 1 0.000203051 -0.000079364 0.000650627 13 1 -0.000187985 0.000014617 -0.001182035 14 1 0.000049986 0.000059042 -0.000274737 15 1 -0.000134197 -0.000117690 0.000296718 16 1 0.000014037 0.000422006 -0.000407925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182035 RMS 0.000390724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958159 RMS 0.000207982 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04342 0.00236 0.01204 0.01460 0.01739 Eigenvalues --- 0.02370 0.02659 0.03016 0.03294 0.03716 Eigenvalues --- 0.04108 0.05313 0.05427 0.05924 0.06332 Eigenvalues --- 0.06747 0.07049 0.07730 0.09848 0.12055 Eigenvalues --- 0.13180 0.14277 0.14541 0.18035 0.19799 Eigenvalues --- 0.20415 0.23773 0.28891 0.32571 0.33196 Eigenvalues --- 0.33871 0.34525 0.35964 0.36145 0.36628 Eigenvalues --- 0.36711 0.37669 0.38526 0.43460 0.53738 Eigenvalues --- 0.58774 0.663671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50327 0.47826 0.24016 0.20655 -0.17105 D3 A17 D41 D48 D38 1 -0.15472 -0.15433 0.15151 -0.14771 0.14696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02094 -0.11287 0.00007 -0.04342 2 R2 -0.45255 0.47826 -0.00025 0.00236 3 R3 -0.01733 -0.00523 -0.00003 0.01204 4 R4 0.00292 0.00324 -0.00003 0.01460 5 R5 -0.02320 0.09862 0.00007 0.01739 6 R6 0.00114 0.00201 0.00006 0.02370 7 R7 0.01965 -0.11761 -0.00010 0.02659 8 R8 0.00115 0.00101 -0.00003 0.03016 9 R9 -0.47503 0.50327 0.00000 0.03294 10 R10 0.00339 0.00060 -0.00018 0.03716 11 R11 0.00304 0.00814 0.00004 0.04108 12 R12 0.04184 -0.10746 -0.00001 0.05313 13 R13 -0.01664 -0.00548 0.00005 0.05427 14 R14 0.00196 -0.00509 -0.00032 0.05924 15 R15 0.00161 0.00080 0.00008 0.06332 16 R16 0.00216 -0.01018 -0.00017 0.06747 17 R17 -0.04090 -0.05747 0.00005 0.07049 18 A1 -0.01045 -0.00498 -0.00044 0.07730 19 A2 0.01873 0.03748 -0.00038 0.09848 20 A3 -0.02426 0.02119 0.00049 0.12055 21 A4 0.04011 -0.12166 0.00011 0.13180 22 A5 0.03635 0.00154 0.00004 0.14277 23 A6 -0.02069 -0.00681 -0.00011 0.14541 24 A7 0.02458 0.03087 -0.00051 0.18035 25 A8 -0.01418 -0.00045 0.00039 0.19799 26 A9 -0.00818 -0.01990 -0.00151 0.20415 27 A10 0.02321 0.03130 0.00016 0.23773 28 A11 -0.00752 -0.02015 -0.00030 0.28891 29 A12 -0.01350 -0.00412 0.00019 0.32571 30 A13 0.02623 -0.06230 -0.00003 0.33196 31 A14 -0.02562 0.03948 -0.00007 0.33871 32 A15 -0.00456 0.07773 0.00000 0.34525 33 A16 -0.01339 0.02997 0.00009 0.35964 34 A17 0.06786 -0.15433 -0.00002 0.36145 35 A18 -0.00248 -0.03930 -0.00003 0.36628 36 A19 0.03909 0.04912 0.00011 0.36711 37 A20 0.06802 0.00321 -0.00029 0.37669 38 A21 -0.01504 -0.10731 0.00008 0.38526 39 A22 -0.05079 -0.08405 -0.00009 0.43460 40 A23 -0.01247 0.03790 -0.00010 0.53738 41 A24 0.02444 0.07449 -0.00006 0.58774 42 A25 0.05500 -0.07425 -0.00058 0.66367 43 A26 -0.01418 -0.11187 0.000001000.00000 44 A27 0.03538 -0.04649 0.000001000.00000 45 A28 -0.01401 0.03547 0.000001000.00000 46 A29 -0.02973 0.09159 0.000001000.00000 47 A30 0.00962 -0.02597 0.000001000.00000 48 A31 -0.04973 0.08534 0.000001000.00000 49 A32 -0.11447 0.03732 0.000001000.00000 50 D1 0.07950 -0.01589 0.000001000.00000 51 D2 0.08891 0.03180 0.000001000.00000 52 D3 0.12530 -0.15472 0.000001000.00000 53 D4 0.13471 -0.10702 0.000001000.00000 54 D5 0.05314 -0.02429 0.000001000.00000 55 D6 0.06254 0.02341 0.000001000.00000 56 D7 0.00901 0.01030 0.000001000.00000 57 D8 0.00086 -0.01693 0.000001000.00000 58 D9 0.01096 -0.04926 0.000001000.00000 59 D10 -0.01784 -0.00293 0.000001000.00000 60 D11 -0.02600 -0.03015 0.000001000.00000 61 D12 -0.01589 -0.06248 0.000001000.00000 62 D13 -0.00717 0.03232 0.000001000.00000 63 D14 -0.01533 0.00509 0.000001000.00000 64 D15 -0.00522 -0.02724 0.000001000.00000 65 D16 -0.04114 0.04391 0.000001000.00000 66 D17 0.02892 -0.08596 0.000001000.00000 67 D18 -0.00324 -0.06520 0.000001000.00000 68 D19 0.00609 -0.02984 0.000001000.00000 69 D20 -0.01175 -0.11512 0.000001000.00000 70 D21 -0.00241 -0.07976 0.000001000.00000 71 D22 -0.08458 0.03695 0.000001000.00000 72 D23 -0.09453 0.04819 0.000001000.00000 73 D24 -0.17978 0.24016 0.000001000.00000 74 D25 -0.09475 0.00335 0.000001000.00000 75 D26 -0.10469 0.01459 0.000001000.00000 76 D27 -0.18995 0.20655 0.000001000.00000 77 D28 0.12598 0.02664 0.000001000.00000 78 D29 0.11092 -0.05006 0.000001000.00000 79 D30 0.13683 0.01820 0.000001000.00000 80 D31 0.14844 -0.00216 0.000001000.00000 81 D32 0.13339 -0.07886 0.000001000.00000 82 D33 0.15930 -0.01060 0.000001000.00000 83 D34 0.13516 0.07439 0.000001000.00000 84 D35 0.12011 -0.00232 0.000001000.00000 85 D36 0.14602 0.06595 0.000001000.00000 86 D37 -0.07533 -0.02514 0.000001000.00000 87 D38 -0.08725 0.14696 0.000001000.00000 88 D39 -0.00832 -0.08755 0.000001000.00000 89 D40 -0.16192 -0.02058 0.000001000.00000 90 D41 -0.17385 0.15151 0.000001000.00000 91 D42 -0.09491 -0.08300 0.000001000.00000 92 D43 -0.07410 -0.10863 0.000001000.00000 93 D44 -0.08603 0.06346 0.000001000.00000 94 D45 -0.00709 -0.17105 0.000001000.00000 95 D46 -0.12023 0.01965 0.000001000.00000 96 D47 -0.21237 0.09686 0.000001000.00000 97 D48 -0.19962 -0.14771 0.000001000.00000 RFO step: Lambda0=1.223505971D-07 Lambda=-5.11931130D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01061525 RMS(Int)= 0.00007047 Iteration 2 RMS(Cart)= 0.00007958 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59000 -0.00042 0.00000 0.00022 0.00023 2.59023 R2 4.16829 0.00033 0.00000 -0.00526 -0.00525 4.16303 R3 2.02363 0.00016 0.00000 0.00055 0.00055 2.02418 R4 2.03017 0.00007 0.00000 0.00021 0.00021 2.03037 R5 2.63569 -0.00010 0.00000 -0.00015 -0.00011 2.63558 R6 2.03058 0.00000 0.00000 -0.00010 -0.00010 2.03048 R7 2.58866 -0.00016 0.00000 0.00031 0.00033 2.58899 R8 2.03030 0.00003 0.00000 0.00005 0.00005 2.03035 R9 4.19736 -0.00096 0.00000 0.00050 0.00050 4.19786 R10 2.03008 0.00004 0.00000 -0.00004 -0.00004 2.03004 R11 2.02415 -0.00023 0.00000 0.00019 0.00019 2.02434 R12 2.60081 -0.00033 0.00000 -0.00009 -0.00005 2.60075 R13 2.02556 -0.00015 0.00000 -0.00058 -0.00052 2.02504 R14 2.02882 0.00000 0.00000 0.00015 0.00015 2.02897 R15 2.02942 -0.00007 0.00000 -0.00026 -0.00026 2.02916 R16 2.02371 0.00002 0.00000 0.00007 0.00007 2.02379 R17 7.19078 -0.00063 0.00000 -0.01846 -0.01852 7.17225 A1 1.77701 -0.00007 0.00000 -0.00223 -0.00232 1.77469 A2 2.11016 0.00010 0.00000 -0.00076 -0.00074 2.10941 A3 2.09210 -0.00003 0.00000 0.00064 0.00065 2.09274 A4 1.50531 -0.00005 0.00000 -0.00033 -0.00031 1.50500 A5 1.80538 -0.00007 0.00000 -0.00123 -0.00116 1.80422 A6 1.99708 0.00002 0.00000 0.00180 0.00177 1.99885 A7 2.12156 -0.00001 0.00000 -0.00072 -0.00072 2.12085 A8 2.07427 0.00001 0.00000 0.00047 0.00047 2.07474 A9 2.06269 0.00001 0.00000 0.00052 0.00051 2.06320 A10 2.12077 0.00004 0.00000 -0.00017 -0.00016 2.12061 A11 2.06532 -0.00009 0.00000 -0.00039 -0.00040 2.06492 A12 2.07564 0.00002 0.00000 0.00010 0.00009 2.07573 A13 1.76923 0.00003 0.00000 0.00226 0.00221 1.77145 A14 2.09528 0.00000 0.00000 -0.00018 -0.00017 2.09511 A15 2.10800 0.00007 0.00000 -0.00009 -0.00009 2.10790 A16 1.81429 -0.00027 0.00000 -0.00208 -0.00206 1.81223 A17 1.49835 -0.00026 0.00000 -0.00210 -0.00209 1.49626 A18 1.99841 0.00015 0.00000 0.00102 0.00102 1.99943 A19 1.89638 0.00025 0.00000 0.00171 0.00156 1.89795 A20 1.62128 -0.00037 0.00000 -0.00965 -0.00955 1.61174 A21 1.58015 0.00003 0.00000 0.00622 0.00629 1.58644 A22 2.08996 0.00005 0.00000 0.00194 0.00190 2.09186 A23 2.09266 -0.00006 0.00000 -0.00116 -0.00116 2.09150 A24 2.01056 0.00004 0.00000 -0.00008 -0.00006 2.01050 A25 1.91321 -0.00020 0.00000 -0.00133 -0.00137 1.91184 A26 1.58447 0.00034 0.00000 -0.00071 -0.00071 1.58376 A27 1.60462 -0.00026 0.00000 0.00605 0.00608 1.61070 A28 2.08959 -0.00007 0.00000 0.00007 0.00009 2.08969 A29 2.09265 0.00010 0.00000 -0.00042 -0.00044 2.09222 A30 2.00830 0.00003 0.00000 -0.00149 -0.00150 2.00681 A31 1.25384 -0.00004 0.00000 0.01236 0.01235 1.26619 A32 0.55538 0.00016 0.00000 -0.00647 -0.00641 0.54897 D1 -1.02624 0.00009 0.00000 -0.00294 -0.00290 -1.02913 D2 1.87424 0.00015 0.00000 -0.00157 -0.00154 1.87270 D3 0.59187 0.00001 0.00000 -0.00487 -0.00485 0.58702 D4 -2.79084 0.00008 0.00000 -0.00350 -0.00349 -2.79434 D5 -3.00199 0.00024 0.00000 -0.00012 -0.00010 -3.00208 D6 -0.10151 0.00030 0.00000 0.00125 0.00126 -0.10025 D7 0.85856 0.00002 0.00000 0.02153 0.02150 0.88006 D8 2.98951 0.00004 0.00000 0.02098 0.02097 3.01048 D9 -1.28455 0.00008 0.00000 0.01964 0.01964 -1.26491 D10 -1.24988 -0.00007 0.00000 0.02248 0.02243 -1.22745 D11 0.88107 -0.00005 0.00000 0.02193 0.02191 0.90298 D12 2.89020 0.00000 0.00000 0.02059 0.02057 2.91076 D13 3.03964 -0.00008 0.00000 0.02074 0.02072 3.06037 D14 -1.11259 -0.00005 0.00000 0.02020 0.02019 -1.09240 D15 0.89653 -0.00001 0.00000 0.01886 0.01886 0.91539 D16 -1.21118 0.00019 0.00000 0.00339 0.00337 -1.20781 D17 2.35968 -0.00001 0.00000 -0.00088 -0.00091 2.35877 D18 0.00607 0.00002 0.00000 -0.00381 -0.00379 0.00228 D19 2.92416 -0.00018 0.00000 -0.00615 -0.00615 2.91801 D20 -2.89595 -0.00005 0.00000 -0.00516 -0.00513 -2.90108 D21 0.02214 -0.00024 0.00000 -0.00751 -0.00749 0.01465 D22 1.02465 0.00005 0.00000 -0.00201 -0.00203 1.02262 D23 3.00745 -0.00027 0.00000 -0.00307 -0.00309 3.00436 D24 -0.57999 0.00033 0.00000 -0.00086 -0.00086 -0.58085 D25 -1.89216 0.00026 0.00000 0.00041 0.00041 -1.89175 D26 0.09064 -0.00006 0.00000 -0.00065 -0.00065 0.08999 D27 2.78639 0.00054 0.00000 0.00156 0.00157 2.78796 D28 -0.90318 0.00004 0.00000 0.02004 0.02006 -0.88312 D29 1.23971 0.00000 0.00000 0.01844 0.01844 1.25815 D30 -3.03177 0.00003 0.00000 0.01840 0.01840 -3.01337 D31 -3.08813 0.00015 0.00000 0.02011 0.02013 -3.06800 D32 -0.94524 0.00011 0.00000 0.01851 0.01851 -0.92673 D33 1.06646 0.00014 0.00000 0.01847 0.01847 1.08492 D34 1.20136 0.00007 0.00000 0.01962 0.01964 1.22100 D35 -2.93894 0.00003 0.00000 0.01802 0.01802 -2.92092 D36 -0.92724 0.00006 0.00000 0.01799 0.01798 -0.90926 D37 0.02554 0.00000 0.00000 -0.02329 -0.02330 0.00224 D38 -1.76732 -0.00025 0.00000 -0.02155 -0.02155 -1.78887 D39 1.84528 -0.00041 0.00000 -0.01677 -0.01678 1.82850 D40 -1.80235 0.00027 0.00000 -0.01331 -0.01333 -1.81568 D41 2.68797 0.00002 0.00000 -0.01156 -0.01157 2.67640 D42 0.01739 -0.00014 0.00000 -0.00679 -0.00681 0.01058 D43 1.80333 0.00018 0.00000 -0.01497 -0.01498 1.78835 D44 0.01047 -0.00007 0.00000 -0.01322 -0.01322 -0.00275 D45 -2.66011 -0.00023 0.00000 -0.00845 -0.00846 -2.66857 D46 1.15507 0.00029 0.00000 0.01360 0.01365 1.16873 D47 -2.42971 0.00035 0.00000 0.01487 0.01492 -2.41480 D48 -2.45080 0.00028 0.00000 0.02134 0.02137 -2.42943 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.032846 0.001800 NO RMS Displacement 0.010619 0.001200 NO Predicted change in Energy=-2.585880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522048 -0.448545 -0.399224 2 6 0 0.761930 0.684160 -0.265078 3 6 0 -0.630061 0.624785 -0.201900 4 6 0 -1.299444 -0.568733 -0.268480 5 6 0 -0.437014 -1.657366 1.465234 6 6 0 0.935659 -1.593629 1.389089 7 1 0 1.165922 -1.285400 -0.965092 8 1 0 2.591615 -0.388827 -0.316423 9 1 0 1.244377 1.602683 0.014345 10 1 0 -1.163918 1.503408 0.110169 11 1 0 -2.358515 -0.601953 -0.091610 12 1 0 -0.921538 -1.376753 -0.861630 13 1 0 -0.961409 -1.042089 2.168639 14 1 0 -0.946860 -2.556794 1.175609 15 1 0 1.489887 -2.445520 1.042494 16 1 0 1.476081 -0.936613 2.039619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370692 0.000000 3 C 2.412996 1.394689 0.000000 4 C 2.827076 2.412264 1.370034 0.000000 5 C 2.962326 3.148681 2.832811 2.221413 0.000000 6 C 2.202983 2.820420 3.147075 2.965406 1.376260 7 H 1.071148 2.128942 2.730718 2.660246 2.935003 8 H 1.074428 2.121717 3.379307 3.895511 3.735785 9 H 2.110848 1.074484 2.125221 3.356496 3.944627 10 H 3.359170 2.126234 1.074416 2.110808 3.514981 11 H 3.895759 3.379550 2.122406 1.074252 2.688834 12 H 2.654525 2.727142 2.127524 1.071232 2.393283 13 H 3.621295 3.445695 2.916798 2.505570 1.071604 14 H 3.608368 3.936918 3.481427 2.482356 1.073684 15 H 2.463228 3.469086 3.933124 3.608511 2.124345 16 H 2.487625 2.906638 3.449377 3.628526 2.123520 6 7 8 9 10 6 C 0.000000 7 H 2.385413 0.000000 8 H 2.665053 1.804776 0.000000 9 H 3.493085 3.050651 2.427050 0.000000 10 H 3.954175 3.789695 4.226886 2.412245 0.000000 11 H 3.745327 3.694824 4.959814 4.225220 2.429058 12 H 2.926081 2.092017 3.689918 3.786233 3.049340 13 H 2.123856 3.795393 4.384776 4.062179 3.279918 14 H 2.125357 3.265408 4.409881 4.842655 4.203275 15 H 1.073785 2.341203 2.700083 4.183935 4.848293 16 H 1.070941 3.040746 2.663722 3.256294 4.079961 11 12 13 14 15 11 H 0.000000 12 H 1.805035 0.000000 13 H 2.693390 3.048954 0.000000 14 H 2.723970 2.354459 1.811257 0.000000 15 H 4.415329 3.253140 3.040834 2.442916 0.000000 16 H 4.399803 3.789399 2.443181 3.040090 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406971 1.417049 0.493535 2 6 0 1.282846 0.714220 -0.292385 3 6 0 1.305749 -0.680280 -0.291296 4 6 0 0.451899 -1.409671 0.493512 5 6 0 -1.526329 -0.706747 -0.232562 6 6 0 -1.536433 0.669459 -0.225786 7 1 0 0.113390 1.047498 1.455096 8 1 0 0.321134 2.481984 0.379778 9 1 0 1.804541 1.230203 -1.077314 10 1 0 1.855051 -1.181490 -1.066812 11 1 0 0.400925 -2.477186 0.384744 12 1 0 0.140631 -1.044338 1.451208 13 1 0 -1.423129 -1.234899 -1.159245 14 1 0 -2.024589 -1.248423 0.549181 15 1 0 -2.045252 1.194378 0.560711 16 1 0 -1.450922 1.208095 -1.147455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407313 3.6164723 2.3505107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.4102146332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000243 -0.000651 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603169179 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230217 0.000468058 -0.000139279 2 6 -0.000051664 -0.000366250 0.000300181 3 6 0.000008928 -0.000236275 -0.000239829 4 6 0.000334818 -0.000286645 -0.000191102 5 6 0.000225016 0.000531947 -0.000264429 6 6 -0.000026305 -0.000932665 0.000703796 7 1 -0.000222784 0.000207863 0.000197318 8 1 -0.000069748 0.000020674 0.000199363 9 1 0.000050078 0.000090753 -0.000346864 10 1 0.000097652 -0.000077034 0.000437569 11 1 0.000024092 0.000096933 0.000315374 12 1 0.000059951 0.000052589 0.000537681 13 1 -0.000058563 0.000022724 -0.000873222 14 1 -0.000005205 0.000102634 -0.000234225 15 1 -0.000133833 -0.000178741 0.000033036 16 1 -0.000002217 0.000483436 -0.000435366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932665 RMS 0.000318126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923296 RMS 0.000176217 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04338 0.00256 0.01202 0.01464 0.01740 Eigenvalues --- 0.02369 0.02655 0.03014 0.03286 0.03692 Eigenvalues --- 0.04122 0.05330 0.05437 0.05906 0.06330 Eigenvalues --- 0.06738 0.07051 0.07712 0.09838 0.12036 Eigenvalues --- 0.13184 0.14267 0.14543 0.18017 0.19786 Eigenvalues --- 0.20281 0.23771 0.28929 0.32594 0.33199 Eigenvalues --- 0.33872 0.34525 0.35963 0.36145 0.36629 Eigenvalues --- 0.36712 0.37656 0.38530 0.43446 0.53737 Eigenvalues --- 0.58764 0.663431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50401 0.47806 0.24064 0.20686 -0.17037 A17 D3 D41 D38 D48 1 -0.15422 -0.15355 0.15307 0.14926 -0.14759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02041 -0.11247 -0.00004 -0.04338 2 R2 -0.45138 0.47806 -0.00016 0.00256 3 R3 -0.01792 -0.00517 -0.00004 0.01202 4 R4 0.00293 0.00305 -0.00003 0.01464 5 R5 -0.02302 0.09890 -0.00002 0.01740 6 R6 0.00116 0.00202 0.00001 0.02369 7 R7 0.02049 -0.11811 -0.00007 0.02655 8 R8 0.00116 0.00100 -0.00005 0.03014 9 R9 -0.47421 0.50401 -0.00001 0.03286 10 R10 0.00341 0.00061 0.00016 0.03692 11 R11 0.00306 0.00821 -0.00012 0.04122 12 R12 0.04237 -0.10785 0.00005 0.05330 13 R13 -0.01675 -0.00612 -0.00003 0.05437 14 R14 0.00197 -0.00509 -0.00018 0.05906 15 R15 0.00164 0.00104 0.00009 0.06330 16 R16 0.00218 -0.00995 -0.00012 0.06738 17 R17 -0.03982 -0.05646 0.00000 0.07051 18 A1 -0.01023 -0.00416 -0.00027 0.07712 19 A2 0.01858 0.03678 -0.00015 0.09838 20 A3 -0.02388 0.02104 0.00037 0.12036 21 A4 0.03993 -0.12121 0.00008 0.13184 22 A5 0.03639 0.00140 0.00000 0.14267 23 A6 -0.02075 -0.00696 -0.00011 0.14543 24 A7 0.02418 0.03091 -0.00055 0.18017 25 A8 -0.01403 -0.00051 0.00041 0.19786 26 A9 -0.00796 -0.02000 -0.00118 0.20281 27 A10 0.02425 0.03062 0.00025 0.23771 28 A11 -0.00807 -0.01970 -0.00034 0.28929 29 A12 -0.01395 -0.00378 -0.00007 0.32594 30 A13 0.02593 -0.06282 -0.00008 0.33199 31 A14 -0.02601 0.03973 0.00005 0.33872 32 A15 -0.00410 0.07739 0.00011 0.34525 33 A16 -0.01280 0.03020 0.00013 0.35963 34 A17 0.06774 -0.15422 0.00003 0.36145 35 A18 -0.00244 -0.03956 0.00002 0.36629 36 A19 0.03815 0.04888 0.00003 0.36712 37 A20 0.06789 0.00369 -0.00033 0.37656 38 A21 -0.01393 -0.10860 0.00018 0.38530 39 A22 -0.05088 -0.08400 -0.00013 0.43446 40 A23 -0.01256 0.03851 0.00013 0.53737 41 A24 0.02478 0.07398 -0.00013 0.58764 42 A25 0.05482 -0.07460 -0.00058 0.66343 43 A26 -0.01442 -0.11114 0.000001000.00000 44 A27 0.03579 -0.04745 0.000001000.00000 45 A28 -0.01364 0.03516 0.000001000.00000 46 A29 -0.03040 0.09244 0.000001000.00000 47 A30 0.00958 -0.02532 0.000001000.00000 48 A31 -0.05027 0.08393 0.000001000.00000 49 A32 -0.11538 0.03763 0.000001000.00000 50 D1 0.08010 -0.01561 0.000001000.00000 51 D2 0.08947 0.03179 0.000001000.00000 52 D3 0.12568 -0.15355 0.000001000.00000 53 D4 0.13505 -0.10615 0.000001000.00000 54 D5 0.05328 -0.02426 0.000001000.00000 55 D6 0.06265 0.02314 0.000001000.00000 56 D7 0.00749 0.00839 0.000001000.00000 57 D8 -0.00048 -0.01854 0.000001000.00000 58 D9 0.00957 -0.05103 0.000001000.00000 59 D10 -0.01907 -0.00460 0.000001000.00000 60 D11 -0.02704 -0.03154 0.000001000.00000 61 D12 -0.01698 -0.06403 0.000001000.00000 62 D13 -0.00824 0.03052 0.000001000.00000 63 D14 -0.01621 0.00359 0.000001000.00000 64 D15 -0.00616 -0.02890 0.000001000.00000 65 D16 -0.04135 0.04432 0.000001000.00000 66 D17 0.02885 -0.08450 0.000001000.00000 67 D18 -0.00321 -0.06492 0.000001000.00000 68 D19 0.00617 -0.02940 0.000001000.00000 69 D20 -0.01167 -0.11455 0.000001000.00000 70 D21 -0.00230 -0.07902 0.000001000.00000 71 D22 -0.08544 0.03728 0.000001000.00000 72 D23 -0.09509 0.04862 0.000001000.00000 73 D24 -0.18043 0.24064 0.000001000.00000 74 D25 -0.09565 0.00351 0.000001000.00000 75 D26 -0.10530 0.01484 0.000001000.00000 76 D27 -0.19064 0.20686 0.000001000.00000 77 D28 0.12563 0.02563 0.000001000.00000 78 D29 0.10953 -0.05125 0.000001000.00000 79 D30 0.13611 0.01726 0.000001000.00000 80 D31 0.14845 -0.00342 0.000001000.00000 81 D32 0.13236 -0.08030 0.000001000.00000 82 D33 0.15893 -0.01179 0.000001000.00000 83 D34 0.13532 0.07292 0.000001000.00000 84 D35 0.11923 -0.00396 0.000001000.00000 85 D36 0.14580 0.06455 0.000001000.00000 86 D37 -0.07617 -0.02220 0.000001000.00000 87 D38 -0.08784 0.14926 0.000001000.00000 88 D39 -0.00901 -0.08560 0.000001000.00000 89 D40 -0.16202 -0.01839 0.000001000.00000 90 D41 -0.17370 0.15307 0.000001000.00000 91 D42 -0.09486 -0.08179 0.000001000.00000 92 D43 -0.07424 -0.10698 0.000001000.00000 93 D44 -0.08591 0.06448 0.000001000.00000 94 D45 -0.00708 -0.17037 0.000001000.00000 95 D46 -0.12100 0.01846 0.000001000.00000 96 D47 -0.21324 0.09652 0.000001000.00000 97 D48 -0.20084 -0.14759 0.000001000.00000 RFO step: Lambda0=4.361962283D-08 Lambda=-2.62764017D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629927 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002726 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59023 -0.00039 0.00000 -0.00044 -0.00044 2.58979 R2 4.16303 0.00021 0.00000 -0.00109 -0.00109 4.16195 R3 2.02418 -0.00014 0.00000 -0.00060 -0.00060 2.02358 R4 2.03037 -0.00005 0.00000 -0.00038 -0.00038 2.02999 R5 2.63558 -0.00017 0.00000 -0.00020 -0.00019 2.63539 R6 2.03048 0.00001 0.00000 -0.00003 -0.00003 2.03045 R7 2.58899 -0.00023 0.00000 -0.00014 -0.00013 2.58886 R8 2.03035 0.00002 0.00000 0.00004 0.00004 2.03040 R9 4.19786 -0.00092 0.00000 -0.00347 -0.00347 4.19439 R10 2.03004 0.00003 0.00000 -0.00003 -0.00003 2.03001 R11 2.02434 -0.00032 0.00000 -0.00073 -0.00073 2.02360 R12 2.60075 -0.00015 0.00000 0.00013 0.00014 2.60089 R13 2.02504 -0.00012 0.00000 -0.00043 -0.00041 2.02462 R14 2.02897 -0.00002 0.00000 -0.00003 -0.00003 2.02894 R15 2.02916 0.00006 0.00000 0.00030 0.00030 2.02946 R16 2.02379 0.00003 0.00000 -0.00028 -0.00028 2.02351 R17 7.17225 -0.00049 0.00000 -0.01582 -0.01584 7.15641 A1 1.77469 -0.00005 0.00000 -0.00100 -0.00103 1.77366 A2 2.10941 0.00004 0.00000 -0.00098 -0.00097 2.10844 A3 2.09274 0.00001 0.00000 0.00109 0.00109 2.09384 A4 1.50500 0.00005 0.00000 -0.00083 -0.00082 1.50418 A5 1.80422 -0.00004 0.00000 -0.00011 -0.00009 1.80413 A6 1.99885 -0.00003 0.00000 0.00066 0.00065 1.99950 A7 2.12085 -0.00004 0.00000 -0.00082 -0.00082 2.12002 A8 2.07474 0.00001 0.00000 0.00024 0.00024 2.07498 A9 2.06320 0.00004 0.00000 0.00062 0.00062 2.06382 A10 2.12061 0.00011 0.00000 -0.00025 -0.00025 2.12036 A11 2.06492 -0.00009 0.00000 -0.00040 -0.00040 2.06452 A12 2.07573 -0.00004 0.00000 -0.00003 -0.00003 2.07570 A13 1.77145 -0.00002 0.00000 0.00139 0.00137 1.77282 A14 2.09511 -0.00002 0.00000 -0.00039 -0.00038 2.09474 A15 2.10790 0.00009 0.00000 0.00010 0.00010 2.10800 A16 1.81223 -0.00019 0.00000 -0.00264 -0.00264 1.80959 A17 1.49626 -0.00015 0.00000 -0.00074 -0.00073 1.49553 A18 1.99943 0.00009 0.00000 0.00114 0.00114 2.00057 A19 1.89795 0.00022 0.00000 0.00239 0.00234 1.90029 A20 1.61174 -0.00024 0.00000 -0.00674 -0.00671 1.60503 A21 1.58644 -0.00005 0.00000 0.00299 0.00301 1.58945 A22 2.09186 0.00003 0.00000 0.00119 0.00118 2.09304 A23 2.09150 -0.00002 0.00000 -0.00067 -0.00067 2.09083 A24 2.01050 0.00002 0.00000 0.00000 0.00001 2.01051 A25 1.91184 -0.00021 0.00000 -0.00276 -0.00278 1.90906 A26 1.58376 0.00027 0.00000 -0.00097 -0.00097 1.58279 A27 1.61070 -0.00027 0.00000 0.00166 0.00167 1.61237 A28 2.08969 -0.00004 0.00000 -0.00051 -0.00051 2.08918 A29 2.09222 0.00007 0.00000 0.00064 0.00064 2.09285 A30 2.00681 0.00008 0.00000 0.00094 0.00094 2.00774 A31 1.26619 -0.00009 0.00000 0.00807 0.00807 1.27426 A32 0.54897 0.00018 0.00000 -0.00287 -0.00284 0.54612 D1 -1.02913 0.00006 0.00000 -0.00128 -0.00127 -1.03040 D2 1.87270 0.00011 0.00000 -0.00100 -0.00099 1.87171 D3 0.58702 0.00009 0.00000 -0.00309 -0.00309 0.58393 D4 -2.79434 0.00015 0.00000 -0.00281 -0.00281 -2.79715 D5 -3.00208 0.00014 0.00000 -0.00094 -0.00093 -3.00302 D6 -0.10025 0.00020 0.00000 -0.00066 -0.00066 -0.10091 D7 0.88006 -0.00006 0.00000 0.01240 0.01238 0.89245 D8 3.01048 -0.00004 0.00000 0.01077 0.01077 3.02125 D9 -1.26491 0.00004 0.00000 0.01171 0.01171 -1.25320 D10 -1.22745 -0.00010 0.00000 0.01361 0.01359 -1.21386 D11 0.90298 -0.00009 0.00000 0.01198 0.01197 0.91495 D12 2.91076 0.00000 0.00000 0.01292 0.01292 2.92368 D13 3.06037 -0.00009 0.00000 0.01313 0.01311 3.07348 D14 -1.09240 -0.00007 0.00000 0.01150 0.01150 -1.08090 D15 0.91539 0.00001 0.00000 0.01244 0.01244 0.92783 D16 -1.20781 0.00013 0.00000 0.00284 0.00283 -1.20497 D17 2.35877 0.00008 0.00000 0.00067 0.00065 2.35942 D18 0.00228 0.00003 0.00000 -0.00285 -0.00285 -0.00057 D19 2.91801 -0.00011 0.00000 -0.00633 -0.00633 2.91168 D20 -2.90108 -0.00002 0.00000 -0.00308 -0.00307 -2.90416 D21 0.01465 -0.00016 0.00000 -0.00656 -0.00656 0.00809 D22 1.02262 0.00006 0.00000 -0.00040 -0.00040 1.02222 D23 3.00436 -0.00020 0.00000 -0.00289 -0.00289 3.00147 D24 -0.58085 0.00024 0.00000 -0.00039 -0.00039 -0.58124 D25 -1.89175 0.00021 0.00000 0.00315 0.00315 -1.88860 D26 0.08999 -0.00005 0.00000 0.00066 0.00066 0.09065 D27 2.78796 0.00038 0.00000 0.00316 0.00317 2.79112 D28 -0.88312 -0.00002 0.00000 0.01101 0.01103 -0.87209 D29 1.25815 -0.00004 0.00000 0.01005 0.01005 1.26820 D30 -3.01337 -0.00002 0.00000 0.00996 0.00996 -3.00342 D31 -3.06800 0.00010 0.00000 0.01194 0.01195 -3.05605 D32 -0.92673 0.00008 0.00000 0.01098 0.01097 -0.91576 D33 1.08492 0.00009 0.00000 0.01089 0.01089 1.09581 D34 1.22100 0.00005 0.00000 0.01102 0.01103 1.23203 D35 -2.92092 0.00003 0.00000 0.01005 0.01005 -2.91087 D36 -0.90926 0.00004 0.00000 0.00997 0.00996 -0.89930 D37 0.00224 0.00009 0.00000 -0.01314 -0.01314 -0.01090 D38 -1.78887 -0.00008 0.00000 -0.00983 -0.00983 -1.79870 D39 1.82850 -0.00036 0.00000 -0.01260 -0.01261 1.81590 D40 -1.81568 0.00024 0.00000 -0.00688 -0.00689 -1.82257 D41 2.67640 0.00006 0.00000 -0.00358 -0.00358 2.67282 D42 0.01058 -0.00022 0.00000 -0.00635 -0.00635 0.00423 D43 1.78835 0.00016 0.00000 -0.00815 -0.00815 1.78020 D44 -0.00275 -0.00001 0.00000 -0.00485 -0.00485 -0.00760 D45 -2.66857 -0.00029 0.00000 -0.00762 -0.00762 -2.67619 D46 1.16873 0.00018 0.00000 0.00988 0.00990 1.17863 D47 -2.41480 0.00024 0.00000 0.01090 0.01092 -2.40388 D48 -2.42943 0.00018 0.00000 0.01408 0.01409 -2.41533 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.020704 0.001800 NO RMS Displacement 0.006301 0.001200 NO Predicted change in Energy=-1.317631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520499 -0.451278 -0.400506 2 6 0 0.763311 0.683119 -0.266448 3 6 0 -0.628528 0.625790 -0.200316 4 6 0 -1.299547 -0.566717 -0.267123 5 6 0 -0.436615 -1.660715 1.460600 6 6 0 0.936162 -1.589246 1.392307 7 1 0 1.159349 -1.288482 -0.962059 8 1 0 2.590299 -0.394841 -0.321130 9 1 0 1.248192 1.601150 0.010314 10 1 0 -1.159803 1.504011 0.117326 11 1 0 -2.357803 -0.598836 -0.085330 12 1 0 -0.924360 -1.374028 -0.862261 13 1 0 -0.969420 -1.049475 2.160865 14 1 0 -0.939202 -2.562667 1.166236 15 1 0 1.496945 -2.439313 1.051336 16 1 0 1.469281 -0.925657 2.041948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370460 0.000000 3 C 2.412150 1.394588 0.000000 4 C 2.825558 2.411944 1.369964 0.000000 5 C 2.959180 3.148980 2.832592 2.219574 0.000000 6 C 2.202408 2.818686 3.145010 2.966087 1.376331 7 H 1.070832 2.127894 2.727855 2.655193 2.924882 8 H 1.074225 2.121998 3.378925 3.894017 3.733525 9 H 2.110778 1.074470 2.125504 3.356723 3.947362 10 H 3.357874 2.125914 1.074440 2.110744 3.513242 11 H 3.893885 3.378989 2.122104 1.074237 2.684856 12 H 2.653680 2.726735 2.127196 1.070844 2.390767 13 H 3.621900 3.449071 2.915115 2.497431 1.071385 14 H 3.600385 3.935259 3.482850 2.483584 1.073667 15 H 2.461846 3.467616 3.934352 3.614599 2.124233 16 H 2.488622 2.900904 3.440281 3.623128 2.123845 6 7 8 9 10 6 C 0.000000 7 H 2.383970 0.000000 8 H 2.664327 1.804717 0.000000 9 H 3.490830 3.050143 2.427980 0.000000 10 H 3.948022 3.787024 4.226245 2.412328 0.000000 11 H 3.743599 3.689800 4.957916 4.225196 2.428629 12 H 2.931030 2.087850 3.688422 3.785901 3.049284 13 H 2.124447 3.787008 4.388673 4.070440 3.276062 14 H 2.125005 3.249169 4.401034 4.843369 4.205562 15 H 1.073943 2.343532 2.694244 4.179826 4.845667 16 H 1.070794 3.041670 2.668817 3.249795 4.064423 11 12 13 14 15 11 H 0.000000 12 H 1.805355 0.000000 13 H 2.678820 3.040832 0.000000 14 H 2.726809 2.351146 1.811063 0.000000 15 H 4.420232 3.264874 3.040668 2.441972 0.000000 16 H 4.390752 3.790117 2.444737 3.040964 1.809208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406339 1.414927 0.496292 2 6 0 1.283259 0.714519 -0.290219 3 6 0 1.305067 -0.679897 -0.292674 4 6 0 0.451462 -1.410266 0.491367 5 6 0 -1.526660 -0.705517 -0.227570 6 6 0 -1.534481 0.670786 -0.231768 7 1 0 0.109600 1.040328 1.454574 8 1 0 0.320703 2.480160 0.387182 9 1 0 1.806664 1.232684 -1.072548 10 1 0 1.850488 -1.179245 -1.072153 11 1 0 0.397666 -2.477151 0.378015 12 1 0 0.141992 -1.047266 1.450099 13 1 0 -1.424064 -1.242192 -1.149156 14 1 0 -2.025314 -1.239480 0.559188 15 1 0 -2.045751 1.202385 0.548846 16 1 0 -1.441903 1.202468 -1.156615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434281 3.6193447 2.3524657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.4753130420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 0.000204 0.000265 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603186958 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179897 0.000330840 -0.000040686 2 6 -0.000045832 -0.000153413 0.000289276 3 6 0.000014143 -0.000156046 -0.000013387 4 6 0.000220806 -0.000162621 0.000046637 5 6 0.000204715 0.000637191 -0.000108737 6 6 -0.000190767 -0.001036438 0.000295909 7 1 -0.000104715 0.000032127 -0.000012614 8 1 0.000059871 0.000084243 0.000173521 9 1 0.000020367 0.000087220 -0.000295217 10 1 0.000044522 -0.000035622 0.000212771 11 1 0.000012096 0.000040285 0.000169719 12 1 0.000036329 -0.000092723 0.000225607 13 1 0.000023408 -0.000014788 -0.000587018 14 1 -0.000031352 0.000054927 -0.000159722 15 1 -0.000123287 -0.000037911 0.000092720 16 1 0.000039593 0.000422729 -0.000288779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036438 RMS 0.000248520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686811 RMS 0.000126114 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04344 0.00340 0.01186 0.01480 0.01751 Eigenvalues --- 0.02368 0.02645 0.03030 0.03276 0.03635 Eigenvalues --- 0.04112 0.05335 0.05436 0.05877 0.06325 Eigenvalues --- 0.06723 0.07051 0.07680 0.09839 0.12000 Eigenvalues --- 0.13188 0.14255 0.14542 0.17956 0.19744 Eigenvalues --- 0.20043 0.23760 0.28947 0.32611 0.33201 Eigenvalues --- 0.33873 0.34526 0.35961 0.36146 0.36630 Eigenvalues --- 0.36711 0.37636 0.38531 0.43442 0.53731 Eigenvalues --- 0.58757 0.662961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50720 0.47819 0.24086 0.20531 -0.16680 D41 A17 D38 D48 D3 1 0.15457 -0.15392 0.15334 -0.15243 -0.15200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02011 -0.11191 -0.00009 -0.04344 2 R2 -0.45096 0.47819 -0.00011 0.00340 3 R3 -0.01839 -0.00457 -0.00003 0.01186 4 R4 0.00296 0.00320 0.00000 0.01480 5 R5 -0.02291 0.09937 0.00006 0.01751 6 R6 0.00116 0.00202 0.00003 0.02368 7 R7 0.02100 -0.11823 -0.00006 0.02645 8 R8 0.00117 0.00097 0.00000 0.03030 9 R9 -0.47368 0.50720 0.00000 0.03276 10 R10 0.00342 0.00061 0.00012 0.03635 11 R11 0.00310 0.00900 -0.00003 0.04112 12 R12 0.04269 -0.10813 0.00004 0.05335 13 R13 -0.01695 -0.00632 -0.00004 0.05436 14 R14 0.00199 -0.00502 -0.00013 0.05877 15 R15 0.00164 0.00095 0.00006 0.06325 16 R16 0.00221 -0.00962 -0.00008 0.06723 17 R17 -0.03884 -0.04895 0.00002 0.07051 18 A1 -0.01004 -0.00363 -0.00020 0.07680 19 A2 0.01855 0.03683 0.00001 0.09839 20 A3 -0.02373 0.02049 0.00033 0.12000 21 A4 0.03971 -0.12056 0.00002 0.13188 22 A5 0.03640 0.00130 0.00001 0.14255 23 A6 -0.02077 -0.00714 -0.00002 0.14542 24 A7 0.02393 0.03130 -0.00049 0.17956 25 A8 -0.01393 -0.00058 -0.00045 0.19744 26 A9 -0.00782 -0.02039 -0.00067 0.20043 27 A10 0.02486 0.03031 0.00030 0.23760 28 A11 -0.00837 -0.01922 -0.00030 0.28947 29 A12 -0.01418 -0.00350 0.00013 0.32611 30 A13 0.02580 -0.06359 0.00000 0.33201 31 A14 -0.02620 0.04004 -0.00006 0.33873 32 A15 -0.00385 0.07703 0.00002 0.34526 33 A16 -0.01242 0.03184 0.00004 0.35961 34 A17 0.06762 -0.15392 0.00002 0.36146 35 A18 -0.00237 -0.04046 -0.00011 0.36630 36 A19 0.03750 0.04755 0.00014 0.36711 37 A20 0.06797 0.00654 -0.00019 0.37636 38 A21 -0.01324 -0.11004 0.00020 0.38531 39 A22 -0.05118 -0.08433 0.00000 0.43442 40 A23 -0.01252 0.03912 0.00000 0.53731 41 A24 0.02515 0.07353 -0.00004 0.58757 42 A25 0.05484 -0.07324 -0.00035 0.66296 43 A26 -0.01454 -0.11083 0.000001000.00000 44 A27 0.03598 -0.04762 0.000001000.00000 45 A28 -0.01327 0.03480 0.000001000.00000 46 A29 -0.03062 0.09216 0.000001000.00000 47 A30 0.00956 -0.02598 0.000001000.00000 48 A31 -0.05058 0.08044 0.000001000.00000 49 A32 -0.11608 0.03832 0.000001000.00000 50 D1 0.08045 -0.01522 0.000001000.00000 51 D2 0.08981 0.03186 0.000001000.00000 52 D3 0.12581 -0.15200 0.000001000.00000 53 D4 0.13517 -0.10492 0.000001000.00000 54 D5 0.05338 -0.02385 0.000001000.00000 55 D6 0.06274 0.02323 0.000001000.00000 56 D7 0.00651 0.00365 0.000001000.00000 57 D8 -0.00121 -0.02249 0.000001000.00000 58 D9 0.00879 -0.05577 0.000001000.00000 59 D10 -0.01993 -0.00976 0.000001000.00000 60 D11 -0.02765 -0.03589 0.000001000.00000 61 D12 -0.01764 -0.06918 0.000001000.00000 62 D13 -0.00898 0.02535 0.000001000.00000 63 D14 -0.01670 -0.00079 0.000001000.00000 64 D15 -0.00670 -0.03407 0.000001000.00000 65 D16 -0.04143 0.04339 0.000001000.00000 66 D17 0.02873 -0.08418 0.000001000.00000 67 D18 -0.00322 -0.06367 0.000001000.00000 68 D19 0.00629 -0.02638 0.000001000.00000 69 D20 -0.01167 -0.11303 0.000001000.00000 70 D21 -0.00216 -0.07574 0.000001000.00000 71 D22 -0.08595 0.03737 0.000001000.00000 72 D23 -0.09532 0.05039 0.000001000.00000 73 D24 -0.18078 0.24086 0.000001000.00000 74 D25 -0.09630 0.00182 0.000001000.00000 75 D26 -0.10568 0.01483 0.000001000.00000 76 D27 -0.19114 0.20531 0.000001000.00000 77 D28 0.12550 0.02191 0.000001000.00000 78 D29 0.10862 -0.05472 0.000001000.00000 79 D30 0.13568 0.01401 0.000001000.00000 80 D31 0.14848 -0.00795 0.000001000.00000 81 D32 0.13160 -0.08459 0.000001000.00000 82 D33 0.15867 -0.01586 0.000001000.00000 83 D34 0.13550 0.06871 0.000001000.00000 84 D35 0.11862 -0.00792 0.000001000.00000 85 D36 0.14568 0.06080 0.000001000.00000 86 D37 -0.07660 -0.01670 0.000001000.00000 87 D38 -0.08827 0.15334 0.000001000.00000 88 D39 -0.00923 -0.07976 0.000001000.00000 89 D40 -0.16201 -0.01547 0.000001000.00000 90 D41 -0.17368 0.15457 0.000001000.00000 91 D42 -0.09464 -0.07852 0.000001000.00000 92 D43 -0.07423 -0.10374 0.000001000.00000 93 D44 -0.08591 0.06630 0.000001000.00000 94 D45 -0.00687 -0.16680 0.000001000.00000 95 D46 -0.12126 0.01425 0.000001000.00000 96 D47 -0.21359 0.09233 0.000001000.00000 97 D48 -0.20140 -0.15243 0.000001000.00000 RFO step: Lambda0=1.726042880D-07 Lambda=-1.19926085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320662 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58979 -0.00016 0.00000 -0.00017 -0.00017 2.58962 R2 4.16195 0.00018 0.00000 0.00201 0.00201 4.16395 R3 2.02358 0.00004 0.00000 0.00013 0.00013 2.02371 R4 2.02999 0.00008 0.00000 0.00019 0.00019 2.03018 R5 2.63539 -0.00009 0.00000 -0.00001 -0.00001 2.63538 R6 2.03045 0.00001 0.00000 -0.00005 -0.00005 2.03041 R7 2.58886 -0.00010 0.00000 -0.00012 -0.00012 2.58874 R8 2.03040 0.00001 0.00000 0.00003 0.00003 2.03043 R9 4.19439 -0.00069 0.00000 -0.00362 -0.00362 4.19077 R10 2.03001 0.00002 0.00000 0.00000 0.00000 2.03002 R11 2.02360 -0.00004 0.00000 0.00032 0.00032 2.02392 R12 2.60089 -0.00022 0.00000 -0.00067 -0.00066 2.60023 R13 2.02462 -0.00016 0.00000 -0.00064 -0.00064 2.02398 R14 2.02894 0.00001 0.00000 0.00012 0.00012 2.02905 R15 2.02946 -0.00006 0.00000 -0.00030 -0.00030 2.02916 R16 2.02351 0.00011 0.00000 0.00019 0.00019 2.02370 R17 7.15641 -0.00029 0.00000 -0.00999 -0.01000 7.14641 A1 1.77366 -0.00007 0.00000 -0.00085 -0.00086 1.77280 A2 2.10844 0.00003 0.00000 -0.00005 -0.00005 2.10839 A3 2.09384 -0.00001 0.00000 0.00029 0.00029 2.09413 A4 1.50418 0.00004 0.00000 -0.00200 -0.00199 1.50219 A5 1.80413 0.00001 0.00000 -0.00017 -0.00016 1.80396 A6 1.99950 -0.00001 0.00000 0.00104 0.00104 2.00054 A7 2.12002 -0.00006 0.00000 -0.00030 -0.00030 2.11972 A8 2.07498 0.00005 0.00000 0.00049 0.00049 2.07547 A9 2.06382 0.00002 0.00000 0.00036 0.00036 2.06418 A10 2.12036 0.00012 0.00000 -0.00004 -0.00004 2.12032 A11 2.06452 -0.00008 0.00000 -0.00016 -0.00016 2.06436 A12 2.07570 -0.00005 0.00000 -0.00009 -0.00009 2.07561 A13 1.77282 -0.00005 0.00000 0.00054 0.00054 1.77336 A14 2.09474 -0.00003 0.00000 -0.00006 -0.00006 2.09467 A15 2.10800 0.00010 0.00000 0.00051 0.00051 2.10851 A16 1.80959 -0.00008 0.00000 -0.00137 -0.00137 1.80823 A17 1.49553 -0.00007 0.00000 -0.00031 -0.00030 1.49523 A18 2.00057 0.00003 0.00000 0.00003 0.00003 2.00060 A19 1.90029 0.00018 0.00000 0.00195 0.00194 1.90223 A20 1.60503 -0.00016 0.00000 -0.00397 -0.00396 1.60107 A21 1.58945 -0.00007 0.00000 0.00098 0.00099 1.59044 A22 2.09304 0.00002 0.00000 0.00076 0.00076 2.09380 A23 2.09083 -0.00002 0.00000 -0.00049 -0.00049 2.09034 A24 2.01051 0.00002 0.00000 0.00012 0.00012 2.01063 A25 1.90906 -0.00011 0.00000 -0.00193 -0.00193 1.90713 A26 1.58279 0.00020 0.00000 0.00064 0.00064 1.58343 A27 1.61237 -0.00025 0.00000 -0.00060 -0.00060 1.61177 A28 2.08918 0.00001 0.00000 0.00082 0.00082 2.09000 A29 2.09285 0.00001 0.00000 0.00010 0.00009 2.09294 A30 2.00774 0.00005 0.00000 -0.00002 -0.00002 2.00772 A31 1.27426 -0.00012 0.00000 0.00466 0.00466 1.27892 A32 0.54612 0.00013 0.00000 -0.00094 -0.00093 0.54519 D1 -1.03040 0.00007 0.00000 0.00004 0.00004 -1.03036 D2 1.87171 0.00013 0.00000 0.00278 0.00278 1.87449 D3 0.58393 0.00009 0.00000 -0.00286 -0.00286 0.58107 D4 -2.79715 0.00014 0.00000 -0.00012 -0.00011 -2.79726 D5 -3.00302 0.00011 0.00000 0.00072 0.00072 -3.00230 D6 -0.10091 0.00017 0.00000 0.00346 0.00346 -0.09745 D7 0.89245 -0.00010 0.00000 0.00514 0.00514 0.89758 D8 3.02125 -0.00002 0.00000 0.00585 0.00584 3.02709 D9 -1.25320 0.00003 0.00000 0.00584 0.00584 -1.24737 D10 -1.21386 -0.00013 0.00000 0.00563 0.00562 -1.20823 D11 0.91495 -0.00006 0.00000 0.00633 0.00633 0.92128 D12 2.92368 0.00000 0.00000 0.00632 0.00632 2.93000 D13 3.07348 -0.00013 0.00000 0.00502 0.00502 3.07850 D14 -1.08090 -0.00006 0.00000 0.00573 0.00573 -1.07517 D15 0.92783 -0.00001 0.00000 0.00572 0.00572 0.93355 D16 -1.20497 0.00009 0.00000 0.00283 0.00283 -1.20214 D17 2.35942 0.00007 0.00000 -0.00040 -0.00040 2.35902 D18 -0.00057 0.00003 0.00000 -0.00161 -0.00161 -0.00218 D19 2.91168 -0.00003 0.00000 -0.00304 -0.00304 2.90864 D20 -2.90416 -0.00003 0.00000 -0.00435 -0.00435 -2.90850 D21 0.00809 -0.00009 0.00000 -0.00578 -0.00578 0.00231 D22 1.02222 0.00004 0.00000 0.00039 0.00039 1.02260 D23 3.00147 -0.00012 0.00000 -0.00096 -0.00096 3.00051 D24 -0.58124 0.00013 0.00000 0.00031 0.00031 -0.58093 D25 -1.88860 0.00010 0.00000 0.00184 0.00184 -1.88676 D26 0.09065 -0.00005 0.00000 0.00049 0.00049 0.09114 D27 2.79112 0.00020 0.00000 0.00176 0.00176 2.79288 D28 -0.87209 -0.00005 0.00000 0.00459 0.00459 -0.86750 D29 1.26820 -0.00006 0.00000 0.00422 0.00422 1.27242 D30 -3.00342 -0.00005 0.00000 0.00425 0.00425 -2.99917 D31 -3.05605 0.00004 0.00000 0.00500 0.00500 -3.05105 D32 -0.91576 0.00004 0.00000 0.00463 0.00463 -0.91113 D33 1.09581 0.00004 0.00000 0.00466 0.00466 1.10047 D34 1.23203 0.00003 0.00000 0.00507 0.00507 1.23710 D35 -2.91087 0.00003 0.00000 0.00471 0.00470 -2.90616 D36 -0.89930 0.00003 0.00000 0.00473 0.00473 -0.89457 D37 -0.01090 0.00013 0.00000 -0.00559 -0.00559 -0.01649 D38 -1.79870 -0.00006 0.00000 -0.00551 -0.00551 -1.80421 D39 1.81590 -0.00025 0.00000 -0.00762 -0.00762 1.80827 D40 -1.82257 0.00020 0.00000 -0.00231 -0.00231 -1.82488 D41 2.67282 0.00002 0.00000 -0.00222 -0.00223 2.67059 D42 0.00423 -0.00018 0.00000 -0.00434 -0.00434 -0.00011 D43 1.78020 0.00015 0.00000 -0.00330 -0.00330 1.77689 D44 -0.00760 -0.00003 0.00000 -0.00322 -0.00322 -0.01082 D45 -2.67619 -0.00023 0.00000 -0.00534 -0.00534 -2.68153 D46 1.17863 0.00011 0.00000 0.00519 0.00520 1.18382 D47 -2.40388 0.00015 0.00000 0.00598 0.00598 -2.39790 D48 -2.41533 0.00010 0.00000 0.00606 0.00606 -2.40928 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.010337 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-5.916728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520127 -0.452122 -0.401539 2 6 0 0.764045 0.682826 -0.266842 3 6 0 -0.627722 0.626163 -0.198723 4 6 0 -1.299404 -0.565870 -0.266005 5 6 0 -0.436513 -1.662110 1.457854 6 6 0 0.935987 -1.588136 1.393881 7 1 0 1.156375 -1.290278 -0.960114 8 1 0 2.590162 -0.396879 -0.323101 9 1 0 1.249922 1.601371 0.006352 10 1 0 -1.157833 1.503954 0.122093 11 1 0 -2.357253 -0.597756 -0.081812 12 1 0 -0.925717 -1.373164 -0.862411 13 1 0 -0.973166 -1.052347 2.155946 14 1 0 -0.936137 -2.564946 1.160943 15 1 0 1.500193 -2.437291 1.056807 16 1 0 1.465693 -0.920598 2.042433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370369 0.000000 3 C 2.411865 1.394585 0.000000 4 C 2.825078 2.411860 1.369900 0.000000 5 C 2.958016 3.148753 2.831431 2.217659 0.000000 6 C 2.203470 2.818658 3.143993 2.966010 1.375980 7 H 1.070901 2.127837 2.726806 2.652811 2.919268 8 H 1.074327 2.122176 3.378885 3.893653 3.732743 9 H 2.110976 1.074446 2.125708 3.357108 3.949839 10 H 3.357364 2.125826 1.074457 2.110648 3.511200 11 H 3.893265 3.378850 2.122009 1.074239 2.681914 12 H 2.653842 2.727104 2.127579 1.071012 2.388816 13 H 3.621810 3.449439 2.912248 2.491774 1.071046 14 H 3.597028 3.934109 3.482383 2.482830 1.073729 15 H 2.463344 3.468298 3.935623 3.617981 2.124282 16 H 2.489063 2.897591 3.434769 3.619459 2.123667 6 7 8 9 10 6 C 0.000000 7 H 2.382977 0.000000 8 H 2.665223 1.805462 0.000000 9 H 3.492384 3.050319 2.428536 0.000000 10 H 3.944939 3.786089 4.225971 2.412503 0.000000 11 H 3.742185 3.687355 4.957367 4.225593 2.428450 12 H 2.933088 2.086031 3.688549 3.786293 3.049743 13 H 2.124307 3.781718 4.390059 4.074934 3.271900 14 H 2.124445 3.240720 4.397463 4.844598 4.205271 15 H 1.073784 2.345595 2.693596 4.180536 4.844812 16 H 1.070895 3.040992 2.671042 3.248463 4.055743 11 12 13 14 15 11 H 0.000000 12 H 1.805516 0.000000 13 H 2.670189 3.035730 0.000000 14 H 2.726508 2.348279 1.810900 0.000000 15 H 4.422694 3.271208 3.040342 2.441893 0.000000 16 H 4.385380 3.789694 2.445052 3.041331 1.809146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408659 1.413777 0.497614 2 6 0 1.284714 0.712727 -0.289131 3 6 0 1.303297 -0.681728 -0.293317 4 6 0 0.448624 -1.411009 0.490462 5 6 0 -1.527239 -0.702720 -0.225292 6 6 0 -1.533141 0.673215 -0.234682 7 1 0 0.108332 1.037081 1.454030 8 1 0 0.324635 2.479366 0.389738 9 1 0 1.811998 1.231013 -1.068737 10 1 0 1.845902 -1.181244 -1.074675 11 1 0 0.391647 -2.477526 0.375209 12 1 0 0.140165 -1.048703 1.449969 13 1 0 -1.424669 -1.243538 -1.144060 14 1 0 -2.026701 -1.232588 0.563803 15 1 0 -2.045771 1.209132 0.541859 16 1 0 -1.435018 1.201433 -1.161059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446361 3.6209674 2.3534218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5090338912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000190 0.000879 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603194850 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134201 0.000277664 0.000042514 2 6 0.000027005 -0.000150945 0.000057904 3 6 -0.000041687 -0.000173649 0.000022979 4 6 0.000218277 -0.000237032 -0.000057019 5 6 0.000047599 0.000364492 -0.000055075 6 6 -0.000014707 -0.000713569 0.000393186 7 1 0.000049422 0.000115827 -0.000041013 8 1 -0.000028630 0.000070782 0.000053485 9 1 0.000028235 0.000032080 -0.000127982 10 1 0.000020661 -0.000010735 0.000085098 11 1 0.000008295 0.000039398 0.000128195 12 1 -0.000021329 0.000089728 0.000188371 13 1 -0.000013036 0.000040821 -0.000324440 14 1 -0.000041752 0.000055650 -0.000059028 15 1 -0.000098419 -0.000095723 -0.000047863 16 1 -0.000005731 0.000295211 -0.000259311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713569 RMS 0.000175040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410652 RMS 0.000087234 Search for a saddle point. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04369 0.00520 0.01198 0.01521 0.01760 Eigenvalues --- 0.02369 0.02619 0.03050 0.03276 0.03536 Eigenvalues --- 0.04111 0.05328 0.05423 0.05832 0.06317 Eigenvalues --- 0.06700 0.07054 0.07622 0.09833 0.11882 Eigenvalues --- 0.13191 0.14250 0.14550 0.17710 0.19432 Eigenvalues --- 0.19891 0.23716 0.28940 0.32619 0.33201 Eigenvalues --- 0.33874 0.34525 0.35959 0.36146 0.36629 Eigenvalues --- 0.36708 0.37603 0.38521 0.43444 0.53732 Eigenvalues --- 0.58755 0.662091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50910 0.48076 0.24008 0.20322 -0.16364 D38 D41 D48 A17 D3 1 0.15531 0.15474 -0.15465 -0.15407 -0.15059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01997 -0.11210 -0.00002 -0.04369 2 R2 -0.45091 0.48076 -0.00007 0.00520 3 R3 -0.01869 -0.00473 -0.00006 0.01198 4 R4 0.00295 0.00280 0.00001 0.01521 5 R5 -0.02288 0.09991 -0.00001 0.01760 6 R6 0.00117 0.00208 0.00000 0.02369 7 R7 0.02123 -0.11837 -0.00005 0.02619 8 R8 0.00117 0.00095 0.00001 0.03050 9 R9 -0.47337 0.50910 -0.00004 0.03276 10 R10 0.00343 0.00063 0.00009 0.03536 11 R11 0.00309 0.00863 -0.00008 0.04111 12 R12 0.04287 -0.10792 0.00005 0.05328 13 R13 -0.01712 -0.00599 -0.00004 0.05423 14 R14 0.00199 -0.00511 -0.00007 0.05832 15 R15 0.00166 0.00147 0.00006 0.06317 16 R16 0.00221 -0.00972 -0.00005 0.06700 17 R17 -0.03816 -0.04042 -0.00001 0.07054 18 A1 -0.00988 -0.00389 -0.00009 0.07622 19 A2 0.01860 0.03682 0.00000 0.09833 20 A3 -0.02363 0.02020 0.00029 0.11882 21 A4 0.03958 -0.11950 0.00004 0.13191 22 A5 0.03640 0.00192 0.00000 0.14250 23 A6 -0.02074 -0.00779 -0.00004 0.14550 24 A7 0.02381 0.03182 0.00041 0.17710 25 A8 -0.01392 -0.00119 -0.00042 0.19432 26 A9 -0.00776 -0.02083 -0.00009 0.19891 27 A10 0.02515 0.03036 0.00018 0.23716 28 A11 -0.00853 -0.01912 -0.00012 0.28940 29 A12 -0.01428 -0.00332 -0.00001 0.32619 30 A13 0.02577 -0.06278 -0.00006 0.33201 31 A14 -0.02630 0.03974 0.00003 0.33874 32 A15 -0.00374 0.07653 0.00009 0.34525 33 A16 -0.01225 0.03275 0.00007 0.35959 34 A17 0.06752 -0.15407 0.00003 0.36146 35 A18 -0.00230 -0.04058 -0.00002 0.36629 36 A19 0.03716 0.04670 0.00003 0.36708 37 A20 0.06808 0.00855 -0.00023 0.37603 38 A21 -0.01290 -0.10966 0.00012 0.38521 39 A22 -0.05144 -0.08460 0.00003 0.43444 40 A23 -0.01245 0.03920 0.00015 0.53732 41 A24 0.02541 0.07297 0.00000 0.58755 42 A25 0.05492 -0.07238 -0.00032 0.66209 43 A26 -0.01467 -0.11238 0.000001000.00000 44 A27 0.03609 -0.04559 0.000001000.00000 45 A28 -0.01316 0.03373 0.000001000.00000 46 A29 -0.03061 0.09249 0.000001000.00000 47 A30 0.00957 -0.02630 0.000001000.00000 48 A31 -0.05072 0.07938 0.000001000.00000 49 A32 -0.11649 0.03732 0.000001000.00000 50 D1 0.08061 -0.01488 0.000001000.00000 51 D2 0.08985 0.03014 0.000001000.00000 52 D3 0.12586 -0.15059 0.000001000.00000 53 D4 0.13510 -0.10557 0.000001000.00000 54 D5 0.05337 -0.02393 0.000001000.00000 55 D6 0.06260 0.02109 0.000001000.00000 56 D7 0.00604 0.00319 0.000001000.00000 57 D8 -0.00158 -0.02435 0.000001000.00000 58 D9 0.00845 -0.05795 0.000001000.00000 59 D10 -0.02037 -0.01069 0.000001000.00000 60 D11 -0.02799 -0.03822 0.000001000.00000 61 D12 -0.01795 -0.07182 0.000001000.00000 62 D13 -0.00930 0.02470 0.000001000.00000 63 D14 -0.01692 -0.00284 0.000001000.00000 64 D15 -0.00689 -0.03644 0.000001000.00000 65 D16 -0.04151 0.04243 0.000001000.00000 66 D17 0.02870 -0.08382 0.000001000.00000 67 D18 -0.00327 -0.06268 0.000001000.00000 68 D19 0.00632 -0.02406 0.000001000.00000 69 D20 -0.01160 -0.10994 0.000001000.00000 70 D21 -0.00201 -0.07132 0.000001000.00000 71 D22 -0.08622 0.03672 0.000001000.00000 72 D23 -0.09544 0.05132 0.000001000.00000 73 D24 -0.18099 0.24008 0.000001000.00000 74 D25 -0.09665 -0.00015 0.000001000.00000 75 D26 -0.10587 0.01446 0.000001000.00000 76 D27 -0.19142 0.20322 0.000001000.00000 77 D28 0.12550 0.02294 0.000001000.00000 78 D29 0.10818 -0.05350 0.000001000.00000 79 D30 0.13551 0.01517 0.000001000.00000 80 D31 0.14855 -0.00740 0.000001000.00000 81 D32 0.13123 -0.08384 0.000001000.00000 82 D33 0.15856 -0.01517 0.000001000.00000 83 D34 0.13562 0.06914 0.000001000.00000 84 D35 0.11830 -0.00729 0.000001000.00000 85 D36 0.14563 0.06137 0.000001000.00000 86 D37 -0.07677 -0.01671 0.000001000.00000 87 D38 -0.08844 0.15531 0.000001000.00000 88 D39 -0.00923 -0.07661 0.000001000.00000 89 D40 -0.16199 -0.01727 0.000001000.00000 90 D41 -0.17366 0.15474 0.000001000.00000 91 D42 -0.09445 -0.07717 0.000001000.00000 92 D43 -0.07419 -0.10374 0.000001000.00000 93 D44 -0.08587 0.06828 0.000001000.00000 94 D45 -0.00666 -0.16364 0.000001000.00000 95 D46 -0.12130 0.01301 0.000001000.00000 96 D47 -0.21370 0.08956 0.000001000.00000 97 D48 -0.20158 -0.15465 0.000001000.00000 RFO step: Lambda0=1.345600612D-08 Lambda=-5.26640147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139758 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58962 -0.00022 0.00000 -0.00041 -0.00041 2.58921 R2 4.16395 0.00018 0.00000 0.00163 0.00163 4.16559 R3 2.02371 -0.00008 0.00000 -0.00032 -0.00032 2.02339 R4 2.03018 -0.00002 0.00000 -0.00020 -0.00020 2.02999 R5 2.63538 -0.00003 0.00000 -0.00001 -0.00001 2.63537 R6 2.03041 0.00001 0.00000 0.00000 0.00000 2.03041 R7 2.58874 -0.00011 0.00000 -0.00012 -0.00012 2.58862 R8 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R9 4.19077 -0.00041 0.00000 -0.00343 -0.00343 4.18733 R10 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R11 2.02392 -0.00018 0.00000 -0.00047 -0.00047 2.02345 R12 2.60023 -0.00007 0.00000 -0.00010 -0.00010 2.60013 R13 2.02398 -0.00009 0.00000 -0.00034 -0.00033 2.02365 R14 2.02905 -0.00001 0.00000 -0.00003 -0.00003 2.02902 R15 2.02916 0.00004 0.00000 0.00012 0.00012 2.02928 R16 2.02370 0.00002 0.00000 -0.00010 -0.00010 2.02359 R17 7.14641 -0.00011 0.00000 -0.00612 -0.00612 7.14029 A1 1.77280 -0.00002 0.00000 0.00001 0.00001 1.77281 A2 2.10839 0.00000 0.00000 -0.00058 -0.00058 2.10780 A3 2.09413 0.00000 0.00000 0.00047 0.00047 2.09460 A4 1.50219 0.00004 0.00000 -0.00085 -0.00085 1.50134 A5 1.80396 0.00001 0.00000 0.00045 0.00045 1.80441 A6 2.00054 -0.00001 0.00000 0.00022 0.00022 2.00077 A7 2.11972 -0.00004 0.00000 -0.00038 -0.00039 2.11934 A8 2.07547 0.00001 0.00000 0.00020 0.00020 2.07568 A9 2.06418 0.00003 0.00000 0.00031 0.00031 2.06449 A10 2.12032 0.00010 0.00000 -0.00002 -0.00002 2.12030 A11 2.06436 -0.00006 0.00000 -0.00016 -0.00016 2.06420 A12 2.07561 -0.00005 0.00000 -0.00011 -0.00011 2.07550 A13 1.77336 -0.00003 0.00000 0.00032 0.00032 1.77368 A14 2.09467 -0.00003 0.00000 -0.00044 -0.00044 2.09423 A15 2.10851 0.00005 0.00000 0.00023 0.00023 2.10874 A16 1.80823 -0.00006 0.00000 -0.00130 -0.00130 1.80693 A17 1.49523 -0.00002 0.00000 0.00039 0.00039 1.49562 A18 2.00060 0.00003 0.00000 0.00051 0.00051 2.00111 A19 1.90223 0.00009 0.00000 0.00147 0.00147 1.90370 A20 1.60107 -0.00010 0.00000 -0.00236 -0.00236 1.59871 A21 1.59044 -0.00004 0.00000 0.00021 0.00021 1.59065 A22 2.09380 0.00002 0.00000 0.00049 0.00050 2.09430 A23 2.09034 0.00001 0.00000 -0.00007 -0.00007 2.09027 A24 2.01063 0.00000 0.00000 -0.00019 -0.00019 2.01044 A25 1.90713 -0.00007 0.00000 -0.00161 -0.00161 1.90552 A26 1.58343 0.00014 0.00000 0.00029 0.00029 1.58372 A27 1.61177 -0.00021 0.00000 -0.00130 -0.00130 1.61047 A28 2.09000 -0.00001 0.00000 0.00002 0.00002 2.09002 A29 2.09294 0.00001 0.00000 0.00024 0.00024 2.09318 A30 2.00772 0.00006 0.00000 0.00101 0.00101 2.00873 A31 1.27892 -0.00007 0.00000 0.00193 0.00193 1.28085 A32 0.54519 0.00012 0.00000 0.00044 0.00044 0.54563 D1 -1.03036 0.00005 0.00000 0.00027 0.00027 -1.03009 D2 1.87449 0.00007 0.00000 0.00093 0.00093 1.87542 D3 0.58107 0.00008 0.00000 -0.00087 -0.00087 0.58021 D4 -2.79726 0.00010 0.00000 -0.00021 -0.00020 -2.79747 D5 -3.00230 0.00004 0.00000 -0.00052 -0.00052 -3.00281 D6 -0.09745 0.00006 0.00000 0.00015 0.00015 -0.09730 D7 0.89758 -0.00009 0.00000 0.00148 0.00148 0.89906 D8 3.02709 -0.00006 0.00000 0.00125 0.00125 3.02834 D9 -1.24737 0.00001 0.00000 0.00224 0.00224 -1.24513 D10 -1.20823 -0.00010 0.00000 0.00224 0.00224 -1.20599 D11 0.92128 -0.00006 0.00000 0.00201 0.00201 0.92329 D12 2.93000 0.00000 0.00000 0.00300 0.00300 2.93300 D13 3.07850 -0.00009 0.00000 0.00220 0.00220 3.08070 D14 -1.07517 -0.00006 0.00000 0.00197 0.00197 -1.07321 D15 0.93355 0.00001 0.00000 0.00295 0.00295 0.93650 D16 -1.20214 0.00004 0.00000 0.00137 0.00136 -1.20077 D17 2.35902 0.00007 0.00000 0.00096 0.00096 2.35998 D18 -0.00218 0.00003 0.00000 -0.00072 -0.00072 -0.00290 D19 2.90864 0.00000 0.00000 -0.00218 -0.00218 2.90646 D20 -2.90850 0.00001 0.00000 -0.00137 -0.00137 -2.90987 D21 0.00231 -0.00002 0.00000 -0.00283 -0.00283 -0.00051 D22 1.02260 0.00003 0.00000 0.00039 0.00039 1.02299 D23 3.00051 -0.00008 0.00000 -0.00121 -0.00121 2.99930 D24 -0.58093 0.00006 0.00000 -0.00032 -0.00032 -0.58125 D25 -1.88676 0.00007 0.00000 0.00187 0.00187 -1.88490 D26 0.09114 -0.00004 0.00000 0.00026 0.00026 0.09141 D27 2.79288 0.00010 0.00000 0.00116 0.00116 2.79404 D28 -0.86750 -0.00004 0.00000 0.00117 0.00117 -0.86633 D29 1.27242 -0.00004 0.00000 0.00107 0.00107 1.27349 D30 -2.99917 -0.00005 0.00000 0.00080 0.00080 -2.99837 D31 -3.05105 0.00003 0.00000 0.00206 0.00206 -3.04899 D32 -0.91113 0.00003 0.00000 0.00197 0.00197 -0.90916 D33 1.10047 0.00002 0.00000 0.00170 0.00170 1.10217 D34 1.23710 0.00001 0.00000 0.00149 0.00149 1.23859 D35 -2.90616 0.00001 0.00000 0.00139 0.00139 -2.90477 D36 -0.89457 0.00000 0.00000 0.00112 0.00112 -0.89345 D37 -0.01649 0.00012 0.00000 -0.00146 -0.00146 -0.01796 D38 -1.80421 0.00000 0.00000 -0.00077 -0.00077 -1.80498 D39 1.80827 -0.00018 0.00000 -0.00409 -0.00409 1.80418 D40 -1.82488 0.00017 0.00000 0.00027 0.00027 -1.82461 D41 2.67059 0.00005 0.00000 0.00096 0.00096 2.67155 D42 -0.00011 -0.00013 0.00000 -0.00236 -0.00236 -0.00247 D43 1.77689 0.00013 0.00000 -0.00026 -0.00026 1.77663 D44 -0.01082 0.00001 0.00000 0.00043 0.00043 -0.01039 D45 -2.68153 -0.00018 0.00000 -0.00289 -0.00289 -2.68441 D46 1.18382 0.00004 0.00000 0.00285 0.00285 1.18667 D47 -2.39790 0.00008 0.00000 0.00337 0.00337 -2.39453 D48 -2.40928 0.00006 0.00000 0.00360 0.00360 -2.40568 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006048 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-2.626012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520035 -0.452183 -0.401644 2 6 0 0.764388 0.682798 -0.266990 3 6 0 -0.627330 0.625923 -0.198151 4 6 0 -1.298836 -0.566132 -0.265508 5 6 0 -0.436588 -1.662214 1.456434 6 6 0 0.935966 -1.588117 1.394909 7 1 0 1.155005 -1.290324 -0.959082 8 1 0 2.590082 -0.397570 -0.324359 9 1 0 1.250503 1.601574 0.004991 10 1 0 -1.157161 1.503189 0.124599 11 1 0 -2.356397 -0.597951 -0.079593 12 1 0 -0.925773 -1.373001 -0.862431 13 1 0 -0.974963 -1.052244 2.152745 14 1 0 -0.935508 -2.565214 1.158895 15 1 0 1.500897 -2.437223 1.058720 16 1 0 1.464440 -0.918495 2.042226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370152 0.000000 3 C 2.411410 1.394580 0.000000 4 C 2.824456 2.411788 1.369837 0.000000 5 C 2.957196 3.148272 2.830125 2.215842 0.000000 6 C 2.204334 2.819292 3.143837 2.965768 1.375929 7 H 1.070731 2.127154 2.725388 2.650818 2.916537 8 H 1.074223 2.122179 3.378640 3.893014 3.732463 9 H 2.110904 1.074444 2.125892 3.357268 3.950352 10 H 3.356754 2.125732 1.074469 2.110532 3.508959 11 H 3.892517 3.378570 2.121696 1.074249 2.679124 12 H 2.653717 2.727179 2.127449 1.070762 2.387485 13 H 3.620773 3.448309 2.909262 2.487800 1.070869 14 H 3.595814 3.933495 3.481365 2.481383 1.073713 15 H 2.464430 3.469075 3.935980 3.618435 2.124303 16 H 2.488582 2.895979 3.432203 3.617387 2.123718 6 7 8 9 10 6 C 0.000000 7 H 2.382842 0.000000 8 H 2.666344 1.805361 0.000000 9 H 3.493557 3.049857 2.428893 0.000000 10 H 3.943482 3.784732 4.225670 2.412640 0.000000 11 H 3.740888 3.685488 4.956583 4.225493 2.427890 12 H 2.933928 2.084662 3.688120 3.786383 3.049630 13 H 2.124412 3.778481 4.390239 4.075328 3.267539 14 H 2.124344 3.237501 4.396420 4.844818 4.203666 15 H 1.073848 2.346602 2.694330 4.181497 4.844038 16 H 1.070840 3.040043 2.671921 3.247591 4.051498 11 12 13 14 15 11 H 0.000000 12 H 1.805608 0.000000 13 H 2.664221 3.032589 0.000000 14 H 2.724500 2.346748 1.810628 0.000000 15 H 4.422375 3.272938 3.040550 2.441821 0.000000 16 H 4.382198 3.789028 2.445566 3.041662 1.809737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410807 1.412934 0.497871 2 6 0 1.286013 0.711005 -0.288657 3 6 0 1.301860 -0.683477 -0.293320 4 6 0 0.445887 -1.411294 0.490292 5 6 0 -1.527378 -0.700499 -0.224517 6 6 0 -1.532560 0.675373 -0.235895 7 1 0 0.109078 1.035338 1.453301 8 1 0 0.328634 2.478695 0.391300 9 1 0 1.815187 1.228820 -1.067291 10 1 0 1.842298 -1.183654 -1.075774 11 1 0 0.386303 -2.477521 0.373583 12 1 0 0.138430 -1.049114 1.449889 13 1 0 -1.424030 -1.243061 -1.141963 14 1 0 -2.027654 -1.228897 0.565026 15 1 0 -2.045119 1.212731 0.539785 16 1 0 -1.430900 1.202409 -1.162500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459023 3.6222781 2.3542158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5403019156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000108 0.000745 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603198388 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067567 0.000211362 -0.000040558 2 6 0.000013714 -0.000037178 0.000053256 3 6 -0.000032562 -0.000087362 0.000097119 4 6 0.000098610 -0.000076835 0.000033694 5 6 0.000045538 0.000269865 0.000019789 6 6 -0.000110645 -0.000599537 0.000184166 7 1 0.000081214 -0.000011028 -0.000103884 8 1 0.000039247 0.000085778 0.000068179 9 1 0.000007823 0.000022997 -0.000077359 10 1 0.000003170 0.000008162 -0.000000507 11 1 0.000005092 0.000000352 0.000056878 12 1 0.000003425 -0.000019549 0.000027278 13 1 0.000002176 0.000049220 -0.000137984 14 1 -0.000030621 0.000008575 -0.000019329 15 1 -0.000086481 -0.000019844 0.000007179 16 1 0.000027867 0.000195021 -0.000167917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599537 RMS 0.000121703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220079 RMS 0.000055660 Search for a saddle point. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04402 0.00720 0.01263 0.01657 0.01834 Eigenvalues --- 0.02367 0.02526 0.03091 0.03214 0.03430 Eigenvalues --- 0.04074 0.05271 0.05399 0.05781 0.06296 Eigenvalues --- 0.06667 0.07055 0.07543 0.09827 0.11472 Eigenvalues --- 0.13194 0.14245 0.14552 0.16954 0.19033 Eigenvalues --- 0.19880 0.23629 0.28926 0.32624 0.33204 Eigenvalues --- 0.33876 0.34519 0.35953 0.36146 0.36625 Eigenvalues --- 0.36701 0.37507 0.38494 0.43440 0.53719 Eigenvalues --- 0.58753 0.660481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50775 0.48432 0.23886 0.20167 -0.16455 A17 D3 D41 D38 D48 1 -0.15370 -0.15250 0.15213 0.15111 -0.15106 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01992 -0.11156 0.00001 -0.04402 2 R2 -0.45105 0.48432 0.00001 0.00720 3 R3 -0.01891 -0.00395 -0.00008 0.01263 4 R4 0.00296 0.00317 0.00005 0.01657 5 R5 -0.02286 0.10032 0.00001 0.01834 6 R6 0.00117 0.00205 0.00003 0.02367 7 R7 0.02133 -0.11801 -0.00006 0.02526 8 R8 0.00117 0.00094 -0.00003 0.03091 9 R9 -0.47320 0.50775 -0.00008 0.03214 10 R10 0.00343 0.00059 0.00004 0.03430 11 R11 0.00311 0.01023 -0.00002 0.04074 12 R12 0.04295 -0.10827 -0.00006 0.05271 13 R13 -0.01728 -0.00606 -0.00003 0.05399 14 R14 0.00199 -0.00485 -0.00007 0.05781 15 R15 0.00166 0.00108 0.00004 0.06296 16 R16 0.00221 -0.00950 -0.00004 0.06667 17 R17 -0.03770 -0.04066 0.00000 0.07055 18 A1 -0.00978 -0.00558 -0.00010 0.07543 19 A2 0.01866 0.03716 0.00002 0.09827 20 A3 -0.02364 0.02005 0.00025 0.11472 21 A4 0.03943 -0.12031 0.00001 0.13194 22 A5 0.03640 0.00258 0.00000 0.14245 23 A6 -0.02075 -0.00719 0.00000 0.14552 24 A7 0.02376 0.03206 -0.00029 0.16954 25 A8 -0.01392 -0.00111 -0.00012 0.19033 26 A9 -0.00773 -0.02110 -0.00001 0.19880 27 A10 0.02526 0.03026 0.00015 0.23629 28 A11 -0.00858 -0.01902 -0.00004 0.28926 29 A12 -0.01430 -0.00321 0.00008 0.32624 30 A13 0.02578 -0.06164 0.00002 0.33204 31 A14 -0.02631 0.03969 -0.00003 0.33876 32 A15 -0.00373 0.07629 0.00002 0.34519 33 A16 -0.01216 0.03268 0.00002 0.35953 34 A17 0.06743 -0.15370 0.00001 0.36146 35 A18 -0.00227 -0.04106 0.00008 0.36625 36 A19 0.03699 0.04721 0.00007 0.36701 37 A20 0.06823 0.00683 -0.00012 0.37507 38 A21 -0.01274 -0.10747 0.00010 0.38494 39 A22 -0.05172 -0.08404 0.00007 0.43440 40 A23 -0.01238 0.03855 0.00004 0.53719 41 A24 0.02563 0.07257 0.00004 0.58753 42 A25 0.05503 -0.07268 -0.00014 0.66048 43 A26 -0.01471 -0.11331 0.000001000.00000 44 A27 0.03610 -0.04388 0.000001000.00000 45 A28 -0.01306 0.03383 0.000001000.00000 46 A29 -0.03051 0.09234 0.000001000.00000 47 A30 0.00957 -0.02713 0.000001000.00000 48 A31 -0.05076 0.08255 0.000001000.00000 49 A32 -0.11674 0.03545 0.000001000.00000 50 D1 0.08070 -0.01494 0.000001000.00000 51 D2 0.08989 0.03042 0.000001000.00000 52 D3 0.12581 -0.15250 0.000001000.00000 53 D4 0.13501 -0.10714 0.000001000.00000 54 D5 0.05340 -0.02355 0.000001000.00000 55 D6 0.06260 0.02181 0.000001000.00000 56 D7 0.00582 0.00781 0.000001000.00000 57 D8 -0.00168 -0.01981 0.000001000.00000 58 D9 0.00835 -0.05407 0.000001000.00000 59 D10 -0.02060 -0.00625 0.000001000.00000 60 D11 -0.02811 -0.03387 0.000001000.00000 61 D12 -0.01808 -0.06813 0.000001000.00000 62 D13 -0.00947 0.02871 0.000001000.00000 63 D14 -0.01698 0.00109 0.000001000.00000 64 D15 -0.00695 -0.03318 0.000001000.00000 65 D16 -0.04151 0.04429 0.000001000.00000 66 D17 0.02862 -0.08394 0.000001000.00000 67 D18 -0.00330 -0.06289 0.000001000.00000 68 D19 0.00636 -0.02393 0.000001000.00000 69 D20 -0.01160 -0.11052 0.000001000.00000 70 D21 -0.00194 -0.07157 0.000001000.00000 71 D22 -0.08633 0.03655 0.000001000.00000 72 D23 -0.09543 0.05187 0.000001000.00000 73 D24 -0.18104 0.23886 0.000001000.00000 74 D25 -0.09684 -0.00064 0.000001000.00000 75 D26 -0.10594 0.01468 0.000001000.00000 76 D27 -0.19155 0.20167 0.000001000.00000 77 D28 0.12558 0.02773 0.000001000.00000 78 D29 0.10793 -0.04880 0.000001000.00000 79 D30 0.13547 0.01977 0.000001000.00000 80 D31 0.14863 -0.00308 0.000001000.00000 81 D32 0.13098 -0.07961 0.000001000.00000 82 D33 0.15852 -0.01104 0.000001000.00000 83 D34 0.13577 0.07367 0.000001000.00000 84 D35 0.11811 -0.00286 0.000001000.00000 85 D36 0.14565 0.06570 0.000001000.00000 86 D37 -0.07681 -0.02214 0.000001000.00000 87 D38 -0.08856 0.15111 0.000001000.00000 88 D39 -0.00915 -0.08032 0.000001000.00000 89 D40 -0.16197 -0.02112 0.000001000.00000 90 D41 -0.17372 0.15213 0.000001000.00000 91 D42 -0.09431 -0.07930 0.000001000.00000 92 D43 -0.07413 -0.10636 0.000001000.00000 93 D44 -0.08588 0.06688 0.000001000.00000 94 D45 -0.00648 -0.16455 0.000001000.00000 95 D46 -0.12114 0.01645 0.000001000.00000 96 D47 -0.21359 0.09175 0.000001000.00000 97 D48 -0.20156 -0.15106 0.000001000.00000 RFO step: Lambda0=1.024164347D-09 Lambda=-2.84264297D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086553 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58921 -0.00007 0.00000 0.00006 0.00006 2.58927 R2 4.16559 0.00017 0.00000 0.00127 0.00127 4.16686 R3 2.02339 0.00002 0.00000 0.00007 0.00007 2.02346 R4 2.02999 0.00005 0.00000 0.00010 0.00010 2.03009 R5 2.63537 0.00001 0.00000 -0.00008 -0.00008 2.63530 R6 2.03041 0.00000 0.00000 -0.00002 -0.00002 2.03038 R7 2.58862 -0.00003 0.00000 0.00013 0.00013 2.58875 R8 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R9 4.18733 -0.00022 0.00000 -0.00285 -0.00285 4.18448 R10 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02345 0.00000 0.00000 0.00033 0.00033 2.02377 R12 2.60013 -0.00010 0.00000 -0.00015 -0.00015 2.59998 R13 2.02365 -0.00007 0.00000 -0.00022 -0.00022 2.02343 R14 2.02902 0.00001 0.00000 0.00008 0.00008 2.02910 R15 2.02928 -0.00003 0.00000 -0.00017 -0.00017 2.02911 R16 2.02359 0.00003 0.00000 0.00003 0.00003 2.02362 R17 7.14029 0.00000 0.00000 -0.00370 -0.00370 7.13660 A1 1.77281 -0.00003 0.00000 -0.00005 -0.00005 1.77276 A2 2.10780 0.00001 0.00000 -0.00019 -0.00019 2.10761 A3 2.09460 -0.00001 0.00000 0.00009 0.00009 2.09469 A4 1.50134 0.00001 0.00000 -0.00100 -0.00100 1.50034 A5 1.80441 0.00003 0.00000 0.00019 0.00019 1.80460 A6 2.00077 0.00000 0.00000 0.00045 0.00045 2.00122 A7 2.11934 -0.00003 0.00000 -0.00020 -0.00020 2.11914 A8 2.07568 0.00003 0.00000 0.00028 0.00028 2.07596 A9 2.06449 0.00001 0.00000 0.00021 0.00021 2.06470 A10 2.12030 0.00007 0.00000 -0.00015 -0.00015 2.12015 A11 2.06420 -0.00004 0.00000 0.00006 0.00006 2.06426 A12 2.07550 -0.00003 0.00000 -0.00003 -0.00003 2.07547 A13 1.77368 -0.00002 0.00000 0.00001 0.00001 1.77369 A14 2.09423 -0.00002 0.00000 -0.00006 -0.00006 2.09417 A15 2.10874 0.00004 0.00000 0.00001 0.00001 2.10875 A16 1.80693 -0.00003 0.00000 -0.00064 -0.00064 1.80629 A17 1.49562 0.00000 0.00000 0.00089 0.00089 1.49650 A18 2.00111 0.00000 0.00000 -0.00004 -0.00004 2.00107 A19 1.90370 0.00006 0.00000 0.00079 0.00079 1.90449 A20 1.59871 -0.00006 0.00000 -0.00140 -0.00140 1.59731 A21 1.59065 -0.00002 0.00000 0.00001 0.00001 1.59065 A22 2.09430 0.00001 0.00000 0.00043 0.00043 2.09473 A23 2.09027 -0.00001 0.00000 -0.00005 -0.00005 2.09023 A24 2.01044 0.00000 0.00000 -0.00017 -0.00017 2.01027 A25 1.90552 -0.00002 0.00000 -0.00080 -0.00080 1.90472 A26 1.58372 0.00009 0.00000 0.00115 0.00115 1.58487 A27 1.61047 -0.00016 0.00000 -0.00167 -0.00167 1.60880 A28 2.09002 0.00001 0.00000 0.00047 0.00047 2.09049 A29 2.09318 0.00000 0.00000 -0.00019 -0.00019 2.09299 A30 2.00873 0.00003 0.00000 0.00035 0.00035 2.00909 A31 1.28085 -0.00006 0.00000 0.00068 0.00068 1.28152 A32 0.54563 0.00008 0.00000 0.00095 0.00095 0.54658 D1 -1.03009 0.00005 0.00000 0.00036 0.00036 -1.02973 D2 1.87542 0.00006 0.00000 0.00181 0.00181 1.87723 D3 0.58021 0.00004 0.00000 -0.00090 -0.00090 0.57931 D4 -2.79747 0.00005 0.00000 0.00055 0.00055 -2.79692 D5 -3.00281 0.00004 0.00000 0.00012 0.00012 -3.00269 D6 -0.09730 0.00005 0.00000 0.00157 0.00157 -0.09573 D7 0.89906 -0.00008 0.00000 -0.00055 -0.00055 0.89851 D8 3.02834 -0.00003 0.00000 0.00025 0.00025 3.02859 D9 -1.24513 0.00000 0.00000 0.00060 0.00060 -1.24453 D10 -1.20599 -0.00009 0.00000 -0.00016 -0.00015 -1.20614 D11 0.92329 -0.00004 0.00000 0.00064 0.00065 0.92394 D12 2.93300 -0.00001 0.00000 0.00100 0.00100 2.93400 D13 3.08070 -0.00009 0.00000 -0.00040 -0.00040 3.08030 D14 -1.07321 -0.00005 0.00000 0.00040 0.00040 -1.07280 D15 0.93650 -0.00002 0.00000 0.00076 0.00076 0.93726 D16 -1.20077 0.00003 0.00000 0.00131 0.00131 -1.19946 D17 2.35998 0.00004 0.00000 0.00042 0.00042 2.36040 D18 -0.00290 0.00002 0.00000 -0.00017 -0.00017 -0.00307 D19 2.90646 0.00002 0.00000 -0.00072 -0.00072 2.90574 D20 -2.90987 0.00001 0.00000 -0.00163 -0.00163 -2.91150 D21 -0.00051 0.00001 0.00000 -0.00218 -0.00218 -0.00269 D22 1.02299 0.00002 0.00000 0.00063 0.00063 1.02363 D23 2.99930 -0.00004 0.00000 -0.00019 -0.00019 2.99912 D24 -0.58125 0.00002 0.00000 -0.00043 -0.00043 -0.58168 D25 -1.88490 0.00003 0.00000 0.00117 0.00117 -1.88373 D26 0.09141 -0.00004 0.00000 0.00035 0.00035 0.09176 D27 2.79404 0.00003 0.00000 0.00011 0.00011 2.79415 D28 -0.86633 -0.00005 0.00000 -0.00098 -0.00098 -0.86731 D29 1.27349 -0.00004 0.00000 -0.00091 -0.00091 1.27258 D30 -2.99837 -0.00004 0.00000 -0.00113 -0.00113 -2.99949 D31 -3.04899 0.00000 0.00000 -0.00065 -0.00065 -3.04964 D32 -0.90916 0.00000 0.00000 -0.00058 -0.00058 -0.90974 D33 1.10217 0.00000 0.00000 -0.00079 -0.00079 1.10137 D34 1.23859 0.00000 0.00000 -0.00080 -0.00080 1.23779 D35 -2.90477 0.00000 0.00000 -0.00072 -0.00072 -2.90550 D36 -0.89345 0.00000 0.00000 -0.00094 -0.00094 -0.89439 D37 -0.01796 0.00009 0.00000 0.00080 0.00080 -0.01716 D38 -1.80498 -0.00001 0.00000 -0.00034 -0.00034 -1.80531 D39 1.80418 -0.00012 0.00000 -0.00195 -0.00195 1.80224 D40 -1.82461 0.00013 0.00000 0.00180 0.00180 -1.82281 D41 2.67155 0.00002 0.00000 0.00067 0.00067 2.67222 D42 -0.00247 -0.00009 0.00000 -0.00094 -0.00094 -0.00341 D43 1.77663 0.00010 0.00000 0.00131 0.00131 1.77795 D44 -0.01039 0.00000 0.00000 0.00018 0.00018 -0.01021 D45 -2.68441 -0.00011 0.00000 -0.00143 -0.00143 -2.68585 D46 1.18667 0.00001 0.00000 0.00087 0.00087 1.18754 D47 -2.39453 0.00003 0.00000 0.00136 0.00136 -2.39317 D48 -2.40568 0.00002 0.00000 0.00118 0.00118 -2.40450 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003619 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-1.420500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520162 -0.451914 -0.401707 2 6 0 0.764438 0.683006 -0.266633 3 6 0 -0.627206 0.625729 -0.197465 4 6 0 -1.298262 -0.566642 -0.265123 5 6 0 -0.436725 -1.661797 1.455824 6 6 0 0.935841 -1.588841 1.394961 7 1 0 1.154525 -1.290213 -0.958580 8 1 0 2.590276 -0.397335 -0.324594 9 1 0 1.250475 1.602188 0.004063 10 1 0 -1.157224 1.502538 0.126235 11 1 0 -2.355733 -0.598936 -0.078788 12 1 0 -0.925163 -1.373131 -0.862848 13 1 0 -0.975351 -1.050768 2.150830 14 1 0 -0.936182 -2.564691 1.158719 15 1 0 1.500641 -2.438279 1.059675 16 1 0 1.464250 -0.918098 2.041194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370184 0.000000 3 C 2.411269 1.394539 0.000000 4 C 2.824063 2.411712 1.369905 0.000000 5 C 2.956966 3.147658 2.828855 2.214333 0.000000 6 C 2.205006 2.819851 3.143764 2.965128 1.375850 7 H 1.070768 2.127099 2.724830 2.649642 2.915390 8 H 1.074276 2.122305 3.378611 3.892676 3.732491 9 H 2.111093 1.074432 2.125976 3.357432 3.950678 10 H 3.356635 2.125739 1.074474 2.110582 3.507127 11 H 3.892102 3.378481 2.121719 1.074248 2.677181 12 H 2.653470 2.727255 2.127663 1.070936 2.387078 13 H 3.619621 3.446298 2.906258 2.485051 1.070751 14 H 3.596161 3.933353 3.480441 2.480045 1.073753 15 H 2.466103 3.470375 3.936531 3.618283 2.124440 16 H 2.487613 2.894708 3.430624 3.615811 2.123547 6 7 8 9 10 6 C 0.000000 7 H 2.382469 0.000000 8 H 2.667154 1.805699 0.000000 9 H 3.495177 3.049898 2.429234 0.000000 10 H 3.942995 3.784239 4.225698 2.412855 0.000000 11 H 3.739827 3.684266 4.956215 4.225701 2.427890 12 H 2.933865 2.083540 3.687845 3.786483 3.049854 13 H 2.124504 3.776525 4.389578 4.074443 3.263653 14 H 2.124279 3.237020 4.396993 4.845366 4.202050 15 H 1.073760 2.347595 2.696100 4.183572 4.844130 16 H 1.070855 3.038593 2.671345 3.247683 4.049527 11 12 13 14 15 11 H 0.000000 12 H 1.805730 0.000000 13 H 2.660978 3.031286 0.000000 14 H 2.722267 2.346629 1.810464 0.000000 15 H 4.421640 3.273402 3.040780 2.442108 0.000000 16 H 4.380463 3.788114 2.445664 3.041726 1.809877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412878 1.412500 0.497837 2 6 0 1.287117 0.709238 -0.288632 3 6 0 1.300569 -0.685229 -0.293210 4 6 0 0.443243 -1.411390 0.490578 5 6 0 -1.527425 -0.698603 -0.224733 6 6 0 -1.532062 0.677192 -0.236045 7 1 0 0.109884 1.034735 1.452841 8 1 0 0.332246 2.478438 0.391319 9 1 0 1.818364 1.226297 -1.066341 10 1 0 1.839686 -1.186445 -1.075917 11 1 0 0.381629 -2.477501 0.373875 12 1 0 0.136721 -1.048631 1.450450 13 1 0 -1.422840 -1.241496 -1.141705 14 1 0 -2.028827 -1.226825 0.564268 15 1 0 -2.044969 1.215098 0.538903 16 1 0 -1.427820 1.204075 -1.162467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465804 3.6232610 2.3548248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5578023979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000114 0.000671 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603200364 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074956 0.000166774 -0.000001677 2 6 0.000028709 -0.000053947 -0.000060618 3 6 -0.000032278 -0.000098617 0.000107273 4 6 0.000135076 -0.000145420 -0.000038747 5 6 -0.000096086 0.000146141 -0.000057868 6 6 -0.000061214 -0.000308211 0.000188639 7 1 0.000155223 0.000021206 -0.000112785 8 1 -0.000007145 0.000071686 0.000028013 9 1 0.000013008 -0.000001357 -0.000003200 10 1 -0.000001300 0.000018113 -0.000041335 11 1 -0.000001463 0.000003441 0.000040156 12 1 -0.000047423 0.000090691 0.000075498 13 1 0.000027605 0.000044686 -0.000002460 14 1 -0.000008800 0.000000433 0.000026000 15 1 -0.000068387 -0.000053067 -0.000034611 16 1 0.000039430 0.000097449 -0.000112278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308211 RMS 0.000087963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142197 RMS 0.000042320 Search for a saddle point. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04398 0.00464 0.01299 0.01796 0.02090 Eigenvalues --- 0.02243 0.02421 0.03017 0.03140 0.03508 Eigenvalues --- 0.04090 0.05149 0.05387 0.05775 0.06281 Eigenvalues --- 0.06635 0.07058 0.07474 0.09810 0.10954 Eigenvalues --- 0.13208 0.14244 0.14556 0.16203 0.18897 Eigenvalues --- 0.19885 0.23536 0.28919 0.32615 0.33213 Eigenvalues --- 0.33877 0.34523 0.35948 0.36145 0.36615 Eigenvalues --- 0.36693 0.37416 0.38472 0.43417 0.53711 Eigenvalues --- 0.58748 0.658981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.50738 0.48120 0.23854 0.20322 -0.16672 D3 D41 A17 D38 D48 1 -0.15485 0.15468 -0.15198 0.15091 -0.14620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01991 -0.11176 0.00001 -0.04398 2 R2 -0.45124 0.48120 -0.00010 0.00464 3 R3 -0.01906 -0.00448 -0.00005 0.01299 4 R4 0.00296 0.00242 0.00003 0.01796 5 R5 -0.02287 0.10061 0.00002 0.02090 6 R6 0.00117 0.00199 -0.00009 0.02243 7 R7 0.02133 -0.11788 0.00001 0.02421 8 R8 0.00117 0.00088 0.00006 0.03017 9 R9 -0.47312 0.50738 -0.00002 0.03140 10 R10 0.00343 0.00057 -0.00001 0.03508 11 R11 0.00310 0.00948 -0.00002 0.04090 12 R12 0.04297 -0.10737 -0.00005 0.05149 13 R13 -0.01741 -0.00621 0.00001 0.05387 14 R14 0.00199 -0.00510 -0.00003 0.05775 15 R15 0.00166 0.00167 0.00003 0.06281 16 R16 0.00221 -0.00976 -0.00002 0.06635 17 R17 -0.03738 -0.05278 -0.00001 0.07058 18 A1 -0.00971 -0.00476 -0.00005 0.07474 19 A2 0.01874 0.03532 0.00000 0.09810 20 A3 -0.02366 0.02135 0.00018 0.10954 21 A4 0.03931 -0.12148 0.00004 0.13208 22 A5 0.03640 0.00252 0.00000 0.14244 23 A6 -0.02074 -0.00675 0.00002 0.14556 24 A7 0.02377 0.03126 -0.00018 0.16203 25 A8 -0.01395 -0.00071 -0.00005 0.18897 26 A9 -0.00774 -0.02030 0.00001 0.19885 27 A10 0.02529 0.02880 0.00007 0.23536 28 A11 -0.00860 -0.01850 -0.00001 0.28919 29 A12 -0.01430 -0.00264 0.00002 0.32615 30 A13 0.02583 -0.06189 -0.00005 0.33213 31 A14 -0.02633 0.04030 0.00000 0.33877 32 A15 -0.00376 0.07488 0.00008 0.34523 33 A16 -0.01214 0.03150 0.00004 0.35948 34 A17 0.06736 -0.15198 0.00002 0.36145 35 A18 -0.00225 -0.04037 0.00002 0.36615 36 A19 0.03695 0.04716 0.00002 0.36693 37 A20 0.06836 0.00462 -0.00013 0.37416 38 A21 -0.01273 -0.10721 0.00004 0.38472 39 A22 -0.05193 -0.08390 0.00004 0.43417 40 A23 -0.01231 0.03984 0.00009 0.53711 41 A24 0.02580 0.07190 0.00004 0.58748 42 A25 0.05514 -0.07370 -0.00014 0.65898 43 A26 -0.01478 -0.11278 0.000001000.00000 44 A27 0.03610 -0.04521 0.000001000.00000 45 A28 -0.01308 0.03402 0.000001000.00000 46 A29 -0.03039 0.09147 0.000001000.00000 47 A30 0.00956 -0.02579 0.000001000.00000 48 A31 -0.05076 0.08493 0.000001000.00000 49 A32 -0.11687 0.03715 0.000001000.00000 50 D1 0.08074 -0.01598 0.000001000.00000 51 D2 0.08987 0.03180 0.000001000.00000 52 D3 0.12576 -0.15485 0.000001000.00000 53 D4 0.13488 -0.10707 0.000001000.00000 54 D5 0.05339 -0.02572 0.000001000.00000 55 D6 0.06252 0.02206 0.000001000.00000 56 D7 0.00578 0.00934 0.000001000.00000 57 D8 -0.00169 -0.01816 0.000001000.00000 58 D9 0.00837 -0.05098 0.000001000.00000 59 D10 -0.02070 -0.00273 0.000001000.00000 60 D11 -0.02816 -0.03023 0.000001000.00000 61 D12 -0.01811 -0.06305 0.000001000.00000 62 D13 -0.00950 0.03201 0.000001000.00000 63 D14 -0.01697 0.00451 0.000001000.00000 64 D15 -0.00691 -0.02831 0.000001000.00000 65 D16 -0.04152 0.04566 0.000001000.00000 66 D17 0.02858 -0.08299 0.000001000.00000 67 D18 -0.00335 -0.06400 0.000001000.00000 68 D19 0.00635 -0.02689 0.000001000.00000 69 D20 -0.01157 -0.11397 0.000001000.00000 70 D21 -0.00187 -0.07686 0.000001000.00000 71 D22 -0.08637 0.03782 0.000001000.00000 72 D23 -0.09541 0.05177 0.000001000.00000 73 D24 -0.18103 0.23854 0.000001000.00000 74 D25 -0.09691 0.00249 0.000001000.00000 75 D26 -0.10595 0.01645 0.000001000.00000 76 D27 -0.19158 0.20322 0.000001000.00000 77 D28 0.12571 0.02634 0.000001000.00000 78 D29 0.10784 -0.05104 0.000001000.00000 79 D30 0.13552 0.01694 0.000001000.00000 80 D31 0.14874 -0.00457 0.000001000.00000 81 D32 0.13087 -0.08195 0.000001000.00000 82 D33 0.15855 -0.01396 0.000001000.00000 83 D34 0.13591 0.07102 0.000001000.00000 84 D35 0.11804 -0.00636 0.000001000.00000 85 D36 0.14572 0.06162 0.000001000.00000 86 D37 -0.07677 -0.02237 0.000001000.00000 87 D38 -0.08855 0.15091 0.000001000.00000 88 D39 -0.00904 -0.08343 0.000001000.00000 89 D40 -0.16198 -0.01860 0.000001000.00000 90 D41 -0.17376 0.15468 0.000001000.00000 91 D42 -0.09425 -0.07966 0.000001000.00000 92 D43 -0.07407 -0.10565 0.000001000.00000 93 D44 -0.08585 0.06762 0.000001000.00000 94 D45 -0.00634 -0.16672 0.000001000.00000 95 D46 -0.12088 0.01803 0.000001000.00000 96 D47 -0.21340 0.09556 0.000001000.00000 97 D48 -0.20145 -0.14620 0.000001000.00000 RFO step: Lambda0=9.319991411D-10 Lambda=-3.88289261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240153 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58927 -0.00011 0.00000 -0.00003 -0.00003 2.58924 R2 4.16686 0.00014 0.00000 0.00024 0.00024 4.16710 R3 2.02346 -0.00002 0.00000 0.00000 0.00000 2.02345 R4 2.03009 0.00000 0.00000 -0.00004 -0.00004 2.03005 R5 2.63530 0.00001 0.00000 0.00000 0.00001 2.63530 R6 2.03038 0.00000 0.00000 -0.00001 -0.00001 2.03037 R7 2.58875 -0.00004 0.00000 0.00004 0.00005 2.58879 R8 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R9 4.18448 -0.00014 0.00000 -0.00134 -0.00134 4.18315 R10 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R11 2.02377 -0.00013 0.00000 -0.00011 -0.00011 2.02367 R12 2.59998 -0.00003 0.00000 0.00005 0.00005 2.60003 R13 2.02343 -0.00005 0.00000 -0.00011 -0.00011 2.02332 R14 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02906 R15 2.02911 0.00002 0.00000 0.00000 0.00000 2.02911 R16 2.02362 0.00001 0.00000 -0.00006 -0.00006 2.02356 R17 7.13660 0.00007 0.00000 -0.00121 -0.00122 7.13538 A1 1.77276 -0.00002 0.00000 0.00085 0.00084 1.77360 A2 2.10761 0.00000 0.00000 -0.00052 -0.00052 2.10709 A3 2.09469 -0.00001 0.00000 0.00014 0.00014 2.09482 A4 1.50034 0.00003 0.00000 -0.00038 -0.00038 1.49996 A5 1.80460 0.00002 0.00000 0.00011 0.00011 1.80471 A6 2.00122 -0.00001 0.00000 0.00010 0.00010 2.00131 A7 2.11914 -0.00002 0.00000 -0.00025 -0.00025 2.11889 A8 2.07596 0.00000 0.00000 0.00024 0.00024 2.07620 A9 2.06470 0.00001 0.00000 0.00023 0.00022 2.06493 A10 2.12015 0.00005 0.00000 -0.00036 -0.00036 2.11979 A11 2.06426 -0.00003 0.00000 0.00018 0.00018 2.06445 A12 2.07547 -0.00002 0.00000 0.00010 0.00010 2.07557 A13 1.77369 -0.00001 0.00000 -0.00069 -0.00069 1.77300 A14 2.09417 -0.00002 0.00000 0.00015 0.00015 2.09432 A15 2.10875 0.00003 0.00000 -0.00029 -0.00029 2.10846 A16 1.80629 -0.00002 0.00000 -0.00027 -0.00027 1.80602 A17 1.49650 0.00001 0.00000 0.00130 0.00130 1.49781 A18 2.00107 0.00000 0.00000 0.00002 0.00002 2.00109 A19 1.90449 0.00002 0.00000 -0.00002 -0.00003 1.90446 A20 1.59731 -0.00002 0.00000 0.00024 0.00025 1.59756 A21 1.59065 -0.00001 0.00000 -0.00108 -0.00108 1.58957 A22 2.09473 0.00000 0.00000 -0.00008 -0.00008 2.09465 A23 2.09023 0.00000 0.00000 0.00058 0.00058 2.09081 A24 2.01027 0.00000 0.00000 -0.00015 -0.00015 2.01012 A25 1.90472 -0.00001 0.00000 -0.00017 -0.00017 1.90455 A26 1.58487 0.00006 0.00000 0.00162 0.00162 1.58649 A27 1.60880 -0.00011 0.00000 -0.00274 -0.00274 1.60606 A28 2.09049 -0.00001 0.00000 0.00023 0.00023 2.09071 A29 2.09299 0.00001 0.00000 -0.00024 -0.00024 2.09275 A30 2.00909 0.00002 0.00000 0.00063 0.00064 2.00972 A31 1.28152 -0.00005 0.00000 -0.00212 -0.00212 1.27940 A32 0.54658 0.00006 0.00000 0.00274 0.00274 0.54932 D1 -1.02973 0.00003 0.00000 0.00048 0.00049 -1.02924 D2 1.87723 0.00002 0.00000 0.00157 0.00157 1.87881 D3 0.57931 0.00005 0.00000 0.00042 0.00042 0.57973 D4 -2.79692 0.00004 0.00000 0.00151 0.00151 -2.79541 D5 -3.00269 0.00002 0.00000 -0.00032 -0.00032 -3.00301 D6 -0.09573 0.00001 0.00000 0.00077 0.00077 -0.09496 D7 0.89851 -0.00005 0.00000 -0.00461 -0.00461 0.89390 D8 3.02859 -0.00004 0.00000 -0.00372 -0.00372 3.02487 D9 -1.24453 -0.00002 0.00000 -0.00310 -0.00310 -1.24763 D10 -1.20614 -0.00006 0.00000 -0.00403 -0.00403 -1.21018 D11 0.92394 -0.00005 0.00000 -0.00315 -0.00315 0.92079 D12 2.93400 -0.00002 0.00000 -0.00252 -0.00253 2.93147 D13 3.08030 -0.00006 0.00000 -0.00405 -0.00405 3.07625 D14 -1.07280 -0.00005 0.00000 -0.00316 -0.00316 -1.07597 D15 0.93726 -0.00003 0.00000 -0.00254 -0.00254 0.93472 D16 -1.19946 0.00001 0.00000 0.00013 0.00013 -1.19933 D17 2.36040 0.00003 0.00000 0.00081 0.00081 2.36121 D18 -0.00307 0.00002 0.00000 0.00035 0.00036 -0.00272 D19 2.90574 0.00003 0.00000 -0.00002 -0.00002 2.90572 D20 -2.91150 0.00003 0.00000 -0.00073 -0.00073 -2.91223 D21 -0.00269 0.00004 0.00000 -0.00110 -0.00110 -0.00379 D22 1.02363 0.00002 0.00000 0.00113 0.00112 1.02475 D23 2.99912 -0.00002 0.00000 0.00037 0.00037 2.99949 D24 -0.58168 0.00001 0.00000 0.00006 0.00006 -0.58162 D25 -1.88373 0.00001 0.00000 0.00149 0.00149 -1.88224 D26 0.09176 -0.00003 0.00000 0.00074 0.00074 0.09250 D27 2.79415 0.00000 0.00000 0.00043 0.00043 2.79458 D28 -0.86731 -0.00003 0.00000 -0.00541 -0.00540 -0.87272 D29 1.27258 -0.00003 0.00000 -0.00539 -0.00539 1.26719 D30 -2.99949 -0.00003 0.00000 -0.00557 -0.00557 -3.00506 D31 -3.04964 0.00001 0.00000 -0.00516 -0.00516 -3.05480 D32 -0.90974 0.00000 0.00000 -0.00515 -0.00515 -0.91489 D33 1.10137 0.00000 0.00000 -0.00533 -0.00533 1.09604 D34 1.23779 0.00000 0.00000 -0.00547 -0.00547 1.23232 D35 -2.90550 -0.00001 0.00000 -0.00546 -0.00546 -2.91096 D36 -0.89439 0.00000 0.00000 -0.00564 -0.00564 -0.90003 D37 -0.01716 0.00007 0.00000 0.00560 0.00560 -0.01156 D38 -1.80531 0.00000 0.00000 0.00358 0.00358 -1.80173 D39 1.80224 -0.00007 0.00000 0.00192 0.00192 1.80415 D40 -1.82281 0.00008 0.00000 0.00535 0.00535 -1.81746 D41 2.67222 0.00002 0.00000 0.00333 0.00333 2.67555 D42 -0.00341 -0.00005 0.00000 0.00166 0.00166 -0.00175 D43 1.77795 0.00008 0.00000 0.00451 0.00451 1.78245 D44 -0.01021 0.00001 0.00000 0.00249 0.00249 -0.00772 D45 -2.68585 -0.00006 0.00000 0.00083 0.00082 -2.68502 D46 1.18754 -0.00002 0.00000 -0.00234 -0.00234 1.18520 D47 -2.39317 -0.00001 0.00000 -0.00135 -0.00135 -2.39452 D48 -2.40450 -0.00001 0.00000 -0.00206 -0.00205 -2.40656 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009474 0.001800 NO RMS Displacement 0.002402 0.001200 NO Predicted change in Energy=-1.940917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520349 -0.450879 -0.400795 2 6 0 0.763929 0.683540 -0.265609 3 6 0 -0.627718 0.625118 -0.197386 4 6 0 -1.297338 -0.568047 -0.265757 5 6 0 -0.436862 -1.660088 1.456789 6 6 0 0.935843 -1.590962 1.393971 7 1 0 1.155213 -1.288661 -0.958770 8 1 0 2.590393 -0.395853 -0.323286 9 1 0 1.249205 1.603177 0.004881 10 1 0 -1.158813 1.501225 0.126432 11 1 0 -2.354965 -0.601729 -0.080532 12 1 0 -0.922619 -1.373775 -0.863392 13 1 0 -0.972860 -1.045755 2.150824 14 1 0 -0.939695 -2.561896 1.162160 15 1 0 1.497964 -2.441653 1.057363 16 1 0 1.466734 -0.920946 2.038870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370166 0.000000 3 C 2.411087 1.394542 0.000000 4 C 2.823353 2.411491 1.369929 0.000000 5 C 2.956937 3.146609 2.827523 2.213626 0.000000 6 C 2.205135 2.820837 3.144543 2.964481 1.375878 7 H 1.070766 2.126771 2.724170 2.648501 2.916777 8 H 1.074258 2.122355 3.378531 3.891967 3.732456 9 H 2.111218 1.074425 2.126112 3.357430 3.949653 10 H 3.356574 2.125850 1.074469 2.110660 3.504991 11 H 3.891450 3.378412 2.121836 1.074253 2.676304 12 H 2.652136 2.726598 2.127464 1.070878 2.387714 13 H 3.616728 3.441808 2.902589 2.484623 1.070693 14 H 3.598755 3.933664 3.478901 2.478365 1.073735 15 H 2.467773 3.472160 3.936751 3.615904 2.124603 16 H 2.485116 2.894639 3.431892 3.616066 2.123399 6 7 8 9 10 6 C 0.000000 7 H 2.382205 0.000000 8 H 2.667357 1.805737 0.000000 9 H 3.497183 3.049621 2.429527 0.000000 10 H 3.944091 3.783629 4.225836 2.413238 0.000000 11 H 3.739272 3.683006 4.955591 4.225985 2.428174 12 H 2.932020 2.081761 3.686367 3.785890 3.049781 13 H 2.124434 3.775880 4.386383 4.069334 3.258810 14 H 2.124639 3.241622 4.399979 4.845453 4.198773 15 H 1.073760 2.347693 2.699053 4.186914 4.844727 16 H 1.070822 3.036133 2.667979 3.248943 4.051891 11 12 13 14 15 11 H 0.000000 12 H 1.805697 0.000000 13 H 2.662015 3.032428 0.000000 14 H 2.718369 2.348358 1.810315 0.000000 15 H 4.418732 3.269387 3.041243 2.442872 0.000000 16 H 4.381683 3.786448 2.445348 3.041749 1.810215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413050 1.412673 0.496850 2 6 0 1.287103 0.708905 -0.289340 3 6 0 1.300366 -0.685571 -0.292694 4 6 0 0.442662 -1.410520 0.491843 5 6 0 -1.526360 -0.698814 -0.226882 6 6 0 -1.533012 0.677030 -0.234100 7 1 0 0.110952 1.035306 1.452292 8 1 0 0.332446 2.478551 0.389902 9 1 0 1.818986 1.225421 -1.066966 10 1 0 1.839138 -1.187719 -1.075033 11 1 0 0.380764 -2.476787 0.376683 12 1 0 0.136347 -1.046300 1.451163 13 1 0 -1.418518 -1.238707 -1.145178 14 1 0 -2.028245 -1.230659 0.559348 15 1 0 -2.046131 1.212091 0.542675 16 1 0 -1.428600 1.206581 -1.158943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474828 3.6237461 2.3553771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5730278634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000054 -0.000032 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603203101 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072752 0.000112836 -0.000103824 2 6 0.000008872 0.000002144 -0.000111747 3 6 0.000017184 -0.000091537 0.000130645 4 6 0.000082507 -0.000098793 0.000004832 5 6 -0.000139883 0.000119187 -0.000176830 6 6 -0.000117831 -0.000108412 0.000149070 7 1 0.000195186 -0.000010993 -0.000097975 8 1 0.000002203 0.000071187 0.000030381 9 1 0.000007890 -0.000014344 0.000054004 10 1 -0.000003023 0.000028787 -0.000068663 11 1 -0.000000070 0.000018948 0.000042517 12 1 -0.000052472 0.000027003 0.000074116 13 1 0.000026780 0.000022716 0.000076256 14 1 0.000036047 -0.000040932 0.000033539 15 1 -0.000062174 -0.000040793 -0.000005070 16 1 0.000071536 0.000002995 -0.000031250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195186 RMS 0.000078144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156735 RMS 0.000036847 Search for a saddle point. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04393 0.00257 0.01250 0.01748 0.01922 Eigenvalues --- 0.02256 0.02399 0.03001 0.03128 0.03468 Eigenvalues --- 0.04083 0.05106 0.05382 0.05742 0.06264 Eigenvalues --- 0.06612 0.07060 0.07402 0.09809 0.10671 Eigenvalues --- 0.13205 0.14243 0.14555 0.15782 0.18829 Eigenvalues --- 0.19890 0.23505 0.28899 0.32610 0.33212 Eigenvalues --- 0.33878 0.34512 0.35944 0.36144 0.36610 Eigenvalues --- 0.36690 0.37379 0.38466 0.43418 0.53710 Eigenvalues --- 0.58747 0.658081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.51052 0.48188 0.24025 0.20240 -0.16191 A17 D41 D3 D48 D38 1 -0.15459 0.15287 -0.15260 -0.15257 0.15201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02000 -0.11149 0.00000 -0.04393 2 R2 -0.45166 0.48188 0.00010 0.00257 3 R3 -0.01915 -0.00385 0.00006 0.01250 4 R4 0.00295 0.00278 0.00003 0.01748 5 R5 -0.02290 0.10072 -0.00007 0.01922 6 R6 0.00117 0.00204 0.00000 0.02256 7 R7 0.02117 -0.11786 0.00001 0.02399 8 R8 0.00116 0.00090 0.00002 0.03001 9 R9 -0.47330 0.51052 0.00001 0.03128 10 R10 0.00342 0.00054 0.00003 0.03468 11 R11 0.00310 0.01088 -0.00001 0.04083 12 R12 0.04289 -0.10792 -0.00004 0.05106 13 R13 -0.01754 -0.00606 -0.00002 0.05382 14 R14 0.00198 -0.00489 0.00007 0.05742 15 R15 0.00166 0.00138 0.00003 0.06264 16 R16 0.00221 -0.00930 -0.00004 0.06612 17 R17 -0.03723 -0.03934 0.00001 0.07060 18 A1 -0.00970 -0.00587 -0.00009 0.07402 19 A2 0.01888 0.03764 -0.00003 0.09809 20 A3 -0.02378 0.02020 0.00018 0.10671 21 A4 0.03917 -0.11960 0.00005 0.13205 22 A5 0.03644 0.00204 0.00000 0.14243 23 A6 -0.02074 -0.00779 0.00003 0.14555 24 A7 0.02388 0.03217 -0.00016 0.15782 25 A8 -0.01401 -0.00136 -0.00006 0.18829 26 A9 -0.00781 -0.02127 -0.00001 0.19890 27 A10 0.02515 0.02982 0.00006 0.23505 28 A11 -0.00852 -0.01877 -0.00005 0.28899 29 A12 -0.01423 -0.00285 0.00000 0.32610 30 A13 0.02595 -0.06210 -0.00003 0.33212 31 A14 -0.02627 0.04040 -0.00001 0.33878 32 A15 -0.00385 0.07561 0.00006 0.34512 33 A16 -0.01225 0.03356 0.00003 0.35944 34 A17 0.06733 -0.15459 0.00002 0.36144 35 A18 -0.00224 -0.04086 0.00002 0.36610 36 A19 0.03712 0.04614 0.00002 0.36690 37 A20 0.06854 0.00764 -0.00007 0.37379 38 A21 -0.01295 -0.10746 0.00002 0.38466 39 A22 -0.05212 -0.08426 0.00002 0.43418 40 A23 -0.01222 0.03904 0.00003 0.53710 41 A24 0.02592 0.07237 0.00004 0.58747 42 A25 0.05529 -0.07154 -0.00008 0.65808 43 A26 -0.01481 -0.11421 0.000001000.00000 44 A27 0.03602 -0.04176 0.000001000.00000 45 A28 -0.01319 0.03369 0.000001000.00000 46 A29 -0.03016 0.09146 0.000001000.00000 47 A30 0.00954 -0.02773 0.000001000.00000 48 A31 -0.05066 0.08142 0.000001000.00000 49 A32 -0.11684 0.03567 0.000001000.00000 50 D1 0.08070 -0.01587 0.000001000.00000 51 D2 0.08976 0.02850 0.000001000.00000 52 D3 0.12560 -0.15260 0.000001000.00000 53 D4 0.13466 -0.10823 0.000001000.00000 54 D5 0.05338 -0.02370 0.000001000.00000 55 D6 0.06244 0.02067 0.000001000.00000 56 D7 0.00605 0.00782 0.000001000.00000 57 D8 -0.00141 -0.02041 0.000001000.00000 58 D9 0.00867 -0.05489 0.000001000.00000 59 D10 -0.02057 -0.00686 0.000001000.00000 60 D11 -0.02803 -0.03509 0.000001000.00000 61 D12 -0.01795 -0.06957 0.000001000.00000 62 D13 -0.00933 0.02853 0.000001000.00000 63 D14 -0.01679 0.00030 0.000001000.00000 64 D15 -0.00670 -0.03418 0.000001000.00000 65 D16 -0.04144 0.04349 0.000001000.00000 66 D17 0.02855 -0.08486 0.000001000.00000 67 D18 -0.00336 -0.06260 0.000001000.00000 68 D19 0.00636 -0.02297 0.000001000.00000 69 D20 -0.01152 -0.10922 0.000001000.00000 70 D21 -0.00180 -0.06959 0.000001000.00000 71 D22 -0.08622 0.03652 0.000001000.00000 72 D23 -0.09526 0.05290 0.000001000.00000 73 D24 -0.18088 0.24025 0.000001000.00000 74 D25 -0.09679 -0.00134 0.000001000.00000 75 D26 -0.10583 0.01505 0.000001000.00000 76 D27 -0.19145 0.20240 0.000001000.00000 77 D28 0.12591 0.02655 0.000001000.00000 78 D29 0.10798 -0.05019 0.000001000.00000 79 D30 0.13572 0.01837 0.000001000.00000 80 D31 0.14888 -0.00525 0.000001000.00000 81 D32 0.13095 -0.08198 0.000001000.00000 82 D33 0.15868 -0.01342 0.000001000.00000 83 D34 0.13605 0.07139 0.000001000.00000 84 D35 0.11812 -0.00534 0.000001000.00000 85 D36 0.14585 0.06321 0.000001000.00000 86 D37 -0.07655 -0.02191 0.000001000.00000 87 D38 -0.08838 0.15201 0.000001000.00000 88 D39 -0.00880 -0.07721 0.000001000.00000 89 D40 -0.16202 -0.02105 0.000001000.00000 90 D41 -0.17384 0.15287 0.000001000.00000 91 D42 -0.09426 -0.07635 0.000001000.00000 92 D43 -0.07396 -0.10661 0.000001000.00000 93 D44 -0.08579 0.06731 0.000001000.00000 94 D45 -0.00621 -0.16191 0.000001000.00000 95 D46 -0.12033 0.01504 0.000001000.00000 96 D47 -0.21293 0.09082 0.000001000.00000 97 D48 -0.20104 -0.15257 0.000001000.00000 RFO step: Lambda0=2.067487327D-10 Lambda=-5.45061200D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394027 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58924 -0.00006 0.00000 -0.00003 -0.00002 2.58921 R2 4.16710 0.00016 0.00000 0.00179 0.00180 4.16890 R3 2.02345 -0.00002 0.00000 -0.00003 -0.00003 2.02342 R4 2.03005 0.00001 0.00000 0.00000 0.00000 2.03005 R5 2.63530 0.00001 0.00000 0.00000 0.00001 2.63531 R6 2.03037 0.00000 0.00000 0.00003 0.00003 2.03040 R7 2.58879 0.00000 0.00000 0.00012 0.00012 2.58891 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.18315 -0.00014 0.00000 -0.00098 -0.00098 4.18216 R10 2.03004 0.00001 0.00000 0.00004 0.00004 2.03008 R11 2.02367 -0.00008 0.00000 -0.00016 -0.00016 2.02350 R12 2.60003 -0.00005 0.00000 -0.00011 -0.00011 2.59993 R13 2.02332 -0.00004 0.00000 0.00003 0.00004 2.02336 R14 2.02906 0.00001 0.00000 0.00002 0.00002 2.02908 R15 2.02911 0.00000 0.00000 0.00002 0.00002 2.02913 R16 2.02356 0.00002 0.00000 -0.00001 -0.00001 2.02355 R17 7.13538 0.00010 0.00000 0.00674 0.00673 7.14211 A1 1.77360 -0.00004 0.00000 0.00073 0.00072 1.77432 A2 2.10709 0.00002 0.00000 0.00062 0.00062 2.10771 A3 2.09482 -0.00001 0.00000 -0.00059 -0.00059 2.09423 A4 1.49996 0.00002 0.00000 0.00002 0.00003 1.49998 A5 1.80471 0.00003 0.00000 -0.00035 -0.00034 1.80437 A6 2.00131 -0.00001 0.00000 -0.00017 -0.00017 2.00114 A7 2.11889 -0.00001 0.00000 0.00046 0.00046 2.11935 A8 2.07620 0.00000 0.00000 -0.00024 -0.00024 2.07596 A9 2.06493 0.00000 0.00000 -0.00028 -0.00028 2.06465 A10 2.11979 0.00005 0.00000 0.00013 0.00013 2.11992 A11 2.06445 -0.00003 0.00000 -0.00007 -0.00007 2.06438 A12 2.07557 -0.00001 0.00000 -0.00014 -0.00014 2.07544 A13 1.77300 -0.00001 0.00000 -0.00072 -0.00073 1.77227 A14 2.09432 -0.00001 0.00000 -0.00029 -0.00029 2.09403 A15 2.10846 0.00002 0.00000 0.00017 0.00016 2.10862 A16 1.80602 -0.00001 0.00000 0.00020 0.00021 1.80623 A17 1.49781 -0.00001 0.00000 0.00125 0.00125 1.49905 A18 2.00109 0.00000 0.00000 -0.00012 -0.00012 2.00097 A19 1.90446 0.00003 0.00000 -0.00046 -0.00048 1.90398 A20 1.59756 -0.00002 0.00000 0.00223 0.00224 1.59980 A21 1.58957 0.00001 0.00000 -0.00120 -0.00119 1.58838 A22 2.09465 -0.00002 0.00000 -0.00031 -0.00032 2.09434 A23 2.09081 -0.00001 0.00000 -0.00007 -0.00006 2.09075 A24 2.01012 0.00001 0.00000 0.00016 0.00016 2.01028 A25 1.90455 0.00000 0.00000 0.00084 0.00083 1.90538 A26 1.58649 0.00004 0.00000 0.00160 0.00160 1.58809 A27 1.60606 -0.00005 0.00000 -0.00264 -0.00264 1.60343 A28 2.09071 -0.00002 0.00000 -0.00045 -0.00045 2.09027 A29 2.09275 0.00002 0.00000 0.00045 0.00045 2.09320 A30 2.00972 0.00000 0.00000 0.00007 0.00007 2.00979 A31 1.27940 -0.00004 0.00000 -0.00485 -0.00486 1.27454 A32 0.54932 0.00004 0.00000 0.00293 0.00294 0.55226 D1 -1.02924 0.00003 0.00000 0.00133 0.00133 -1.02791 D2 1.87881 0.00000 0.00000 0.00099 0.00100 1.87981 D3 0.57973 0.00004 0.00000 0.00194 0.00194 0.58167 D4 -2.79541 0.00001 0.00000 0.00160 0.00160 -2.79380 D5 -3.00301 0.00003 0.00000 0.00151 0.00152 -3.00149 D6 -0.09496 0.00000 0.00000 0.00118 0.00118 -0.09377 D7 0.89390 -0.00003 0.00000 -0.00818 -0.00819 0.88572 D8 3.02487 -0.00003 0.00000 -0.00780 -0.00780 3.01707 D9 -1.24763 -0.00003 0.00000 -0.00775 -0.00775 -1.25538 D10 -1.21018 -0.00005 0.00000 -0.00884 -0.00885 -1.21903 D11 0.92079 -0.00005 0.00000 -0.00847 -0.00847 0.91232 D12 2.93147 -0.00005 0.00000 -0.00841 -0.00842 2.92306 D13 3.07625 -0.00004 0.00000 -0.00866 -0.00867 3.06758 D14 -1.07597 -0.00005 0.00000 -0.00828 -0.00828 -1.08425 D15 0.93472 -0.00004 0.00000 -0.00823 -0.00823 0.92648 D16 -1.19933 0.00002 0.00000 -0.00080 -0.00080 -1.20013 D17 2.36121 0.00002 0.00000 -0.00028 -0.00028 2.36092 D18 -0.00272 0.00002 0.00000 0.00153 0.00153 -0.00118 D19 2.90572 0.00004 0.00000 0.00114 0.00114 2.90686 D20 -2.91223 0.00005 0.00000 0.00186 0.00186 -2.91037 D21 -0.00379 0.00007 0.00000 0.00147 0.00147 -0.00232 D22 1.02475 0.00001 0.00000 0.00061 0.00061 1.02536 D23 2.99949 -0.00001 0.00000 0.00021 0.00021 2.99970 D24 -0.58162 0.00003 0.00000 -0.00047 -0.00047 -0.58209 D25 -1.88224 -0.00001 0.00000 0.00099 0.00099 -1.88125 D26 0.09250 -0.00003 0.00000 0.00059 0.00059 0.09309 D27 2.79458 0.00001 0.00000 -0.00009 -0.00009 2.79449 D28 -0.87272 0.00001 0.00000 -0.00733 -0.00733 -0.88005 D29 1.26719 -0.00001 0.00000 -0.00683 -0.00683 1.26036 D30 -3.00506 0.00000 0.00000 -0.00665 -0.00665 -3.01171 D31 -3.05480 0.00002 0.00000 -0.00678 -0.00678 -3.06158 D32 -0.91489 0.00001 0.00000 -0.00628 -0.00628 -0.92117 D33 1.09604 0.00002 0.00000 -0.00610 -0.00610 1.08995 D34 1.23232 0.00003 0.00000 -0.00695 -0.00695 1.22537 D35 -2.91096 0.00001 0.00000 -0.00645 -0.00645 -2.91741 D36 -0.90003 0.00003 0.00000 -0.00626 -0.00626 -0.90629 D37 -0.01156 0.00003 0.00000 0.00868 0.00868 -0.00287 D38 -1.80173 -0.00002 0.00000 0.00635 0.00635 -1.79538 D39 1.80415 -0.00002 0.00000 0.00616 0.00616 1.81031 D40 -1.81746 0.00004 0.00000 0.00635 0.00635 -1.81111 D41 2.67555 -0.00001 0.00000 0.00401 0.00401 2.67956 D42 -0.00175 -0.00002 0.00000 0.00382 0.00382 0.00207 D43 1.78245 0.00005 0.00000 0.00685 0.00685 1.78930 D44 -0.00772 0.00001 0.00000 0.00451 0.00451 -0.00321 D45 -2.68502 0.00000 0.00000 0.00432 0.00432 -2.68070 D46 1.18520 -0.00002 0.00000 -0.00542 -0.00541 1.17979 D47 -2.39452 -0.00004 0.00000 -0.00594 -0.00594 -2.40045 D48 -2.40656 -0.00004 0.00000 -0.00748 -0.00747 -2.41402 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012406 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-2.725078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521498 -0.448845 -0.400072 2 6 0 0.763048 0.684225 -0.265064 3 6 0 -0.628608 0.624090 -0.198454 4 6 0 -1.296812 -0.569961 -0.266509 5 6 0 -0.437355 -1.657392 1.458791 6 6 0 0.935386 -1.593929 1.392152 7 1 0 1.159708 -1.286527 -0.960340 8 1 0 2.591227 -0.391698 -0.319786 9 1 0 1.246672 1.604323 0.006884 10 1 0 -1.161119 1.499739 0.124271 11 1 0 -2.354675 -0.604346 -0.082648 12 1 0 -0.920854 -1.375706 -0.863186 13 1 0 -0.968739 -1.039190 2.152972 14 1 0 -0.944508 -2.558034 1.167986 15 1 0 1.492551 -2.446642 1.052407 16 1 0 1.471340 -0.927291 2.036355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370153 0.000000 3 C 2.411389 1.394547 0.000000 4 C 2.824072 2.411640 1.369994 0.000000 5 C 2.958557 3.145761 2.826339 2.213105 0.000000 6 C 2.206085 2.822419 3.145745 2.963507 1.375821 7 H 1.070750 2.127113 2.725620 2.651294 2.922387 8 H 1.074258 2.121990 3.378444 3.892488 3.733312 9 H 2.111076 1.074443 2.125958 3.357315 3.947500 10 H 3.356836 2.125809 1.074467 2.110634 3.503177 11 H 3.892256 3.378444 2.121738 1.074272 2.676015 12 H 2.653041 2.727011 2.127548 1.070791 2.388450 13 H 3.614944 3.437462 2.900239 2.486301 1.070715 14 H 3.603980 3.934669 3.477479 2.476758 1.073745 15 H 2.470167 3.474224 3.936161 3.611373 2.124288 16 H 2.483466 2.897446 3.436704 3.618499 2.123615 6 7 8 9 10 6 C 0.000000 7 H 2.383073 0.000000 8 H 2.667940 1.805624 0.000000 9 H 3.499240 3.049606 2.428711 0.000000 10 H 3.946344 3.784956 4.225496 2.412918 0.000000 11 H 3.738824 3.686001 4.956147 4.225628 2.427872 12 H 2.929129 2.084737 3.687583 3.786260 3.049751 13 H 2.124211 3.779441 4.382594 4.062253 3.255579 14 H 2.124558 3.251804 4.405440 4.845063 4.195447 15 H 1.073768 2.346871 2.704219 4.190929 4.845340 16 H 1.070818 3.034197 2.663157 3.252429 4.059110 11 12 13 14 15 11 H 0.000000 12 H 1.805569 0.000000 13 H 2.666065 3.035250 0.000000 14 H 2.714692 2.350344 1.810434 0.000000 15 H 4.414017 3.262042 3.041400 2.442340 0.000000 16 H 4.385528 3.785631 2.445425 3.041333 1.810257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415565 1.413578 0.494986 2 6 0 1.288044 0.706921 -0.290339 3 6 0 1.299580 -0.687578 -0.291435 4 6 0 0.440260 -1.410385 0.493424 5 6 0 -1.526075 -0.697682 -0.230050 6 6 0 -1.533599 0.678118 -0.230737 7 1 0 0.114420 1.039921 1.452168 8 1 0 0.336006 2.479184 0.384602 9 1 0 1.819952 1.221259 -1.069415 10 1 0 1.838189 -1.191588 -1.072685 11 1 0 0.377607 -2.476786 0.379737 12 1 0 0.133708 -1.044727 1.452024 13 1 0 -1.416189 -1.232851 -1.150892 14 1 0 -2.029469 -1.233529 0.552504 15 1 0 -2.045484 1.208757 0.549887 16 1 0 -1.431391 1.212526 -1.153024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464999 3.6234213 2.3548209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5584983596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000026 0.000519 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603206616 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041208 0.000132262 -0.000118580 2 6 -0.000012047 -0.000015765 -0.000089543 3 6 0.000037377 -0.000122101 0.000129297 4 6 0.000033574 0.000030903 0.000022642 5 6 -0.000138866 0.000072848 -0.000239870 6 6 -0.000031848 -0.000061653 0.000176078 7 1 0.000091619 -0.000030287 -0.000056477 8 1 0.000015349 0.000041372 0.000005982 9 1 0.000004945 -0.000014496 0.000045554 10 1 0.000000496 0.000026166 -0.000051629 11 1 0.000003130 0.000010034 0.000053473 12 1 0.000014940 -0.000045411 0.000078985 13 1 -0.000006377 0.000003935 0.000054163 14 1 0.000019513 -0.000007420 0.000001448 15 1 -0.000029653 -0.000028871 0.000013534 16 1 0.000039056 0.000008484 -0.000025055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239870 RMS 0.000069883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185754 RMS 0.000033182 Search for a saddle point. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04396 0.00220 0.01210 0.01565 0.01886 Eigenvalues --- 0.02362 0.02398 0.02941 0.03155 0.03433 Eigenvalues --- 0.04088 0.05004 0.05375 0.05599 0.06234 Eigenvalues --- 0.06574 0.07056 0.07230 0.09772 0.10121 Eigenvalues --- 0.13177 0.14242 0.14532 0.15273 0.18763 Eigenvalues --- 0.19890 0.23474 0.28869 0.32602 0.33205 Eigenvalues --- 0.33877 0.34492 0.35938 0.36142 0.36606 Eigenvalues --- 0.36686 0.37342 0.38462 0.43425 0.53695 Eigenvalues --- 0.58743 0.657021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D27 D45 1 0.49787 0.49575 0.24131 0.20107 -0.16078 D48 A17 D3 D41 D38 1 -0.15567 -0.15492 -0.15306 0.15130 0.14980 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02018 -0.11316 0.00002 -0.04396 2 R2 -0.45209 0.49787 0.00004 0.00220 3 R3 -0.01901 -0.00362 0.00003 0.01210 4 R4 0.00295 0.00274 -0.00008 0.01565 5 R5 -0.02298 0.10141 0.00002 0.01886 6 R6 0.00116 0.00215 0.00002 0.02362 7 R7 0.02086 -0.11790 0.00000 0.02398 8 R8 0.00116 0.00101 -0.00005 0.02941 9 R9 -0.47352 0.49575 0.00002 0.03155 10 R10 0.00342 0.00076 0.00005 0.03433 11 R11 0.00310 0.00839 -0.00003 0.04088 12 R12 0.04271 -0.10946 -0.00007 0.05004 13 R13 -0.01756 -0.00671 -0.00002 0.05375 14 R14 0.00198 -0.00469 0.00008 0.05599 15 R15 0.00165 0.00141 0.00002 0.06234 16 R16 0.00220 -0.00888 0.00005 0.06574 17 R17 -0.03754 -0.03546 0.00001 0.07056 18 A1 -0.00976 -0.00903 0.00009 0.07230 19 A2 0.01896 0.03895 -0.00007 0.09772 20 A3 -0.02389 0.02014 0.00014 0.10121 21 A4 0.03916 -0.12090 0.00002 0.13177 22 A5 0.03647 0.00609 0.00000 0.14242 23 A6 -0.02071 -0.00873 0.00004 0.14532 24 A7 0.02401 0.03221 -0.00015 0.15273 25 A8 -0.01407 -0.00157 -0.00008 0.18763 26 A9 -0.00788 -0.02168 -0.00003 0.19890 27 A10 0.02479 0.03130 0.00003 0.23474 28 A11 -0.00832 -0.01968 -0.00002 0.28869 29 A12 -0.01407 -0.00290 0.00000 0.32602 30 A13 0.02607 -0.06056 0.00001 0.33205 31 A14 -0.02613 0.03938 0.00000 0.33877 32 A15 -0.00403 0.07732 -0.00002 0.34492 33 A16 -0.01241 0.03061 0.00001 0.35938 34 A17 0.06732 -0.15492 0.00000 0.36142 35 A18 -0.00225 -0.04060 0.00002 0.36606 36 A19 0.03748 0.04983 0.00002 0.36686 37 A20 0.06865 0.00568 0.00001 0.37342 38 A21 -0.01336 -0.10551 0.00000 0.38462 39 A22 -0.05215 -0.08554 -0.00004 0.43425 40 A23 -0.01218 0.03828 0.00005 0.53695 41 A24 0.02583 0.07283 -0.00003 0.58743 42 A25 0.05538 -0.07405 -0.00006 0.65702 43 A26 -0.01477 -0.11072 0.000001000.00000 44 A27 0.03585 -0.04372 0.000001000.00000 45 A28 -0.01336 0.03440 0.000001000.00000 46 A29 -0.02996 0.09158 0.000001000.00000 47 A30 0.00953 -0.02810 0.000001000.00000 48 A31 -0.05043 0.08130 0.000001000.00000 49 A32 -0.11655 0.03828 0.000001000.00000 50 D1 0.08053 -0.01314 0.000001000.00000 51 D2 0.08959 0.02828 0.000001000.00000 52 D3 0.12545 -0.15306 0.000001000.00000 53 D4 0.13451 -0.11164 0.000001000.00000 54 D5 0.05329 -0.02374 0.000001000.00000 55 D6 0.06234 0.01768 0.000001000.00000 56 D7 0.00660 0.00622 0.000001000.00000 57 D8 -0.00091 -0.02077 0.000001000.00000 58 D9 0.00922 -0.05531 0.000001000.00000 59 D10 -0.02013 -0.00930 0.000001000.00000 60 D11 -0.02764 -0.03630 0.000001000.00000 61 D12 -0.01751 -0.07083 0.000001000.00000 62 D13 -0.00890 0.02719 0.000001000.00000 63 D14 -0.01641 0.00020 0.000001000.00000 64 D15 -0.00628 -0.03433 0.000001000.00000 65 D16 -0.04140 0.04710 0.000001000.00000 66 D17 0.02859 -0.08187 0.000001000.00000 67 D18 -0.00340 -0.06144 0.000001000.00000 68 D19 0.00635 -0.01932 0.000001000.00000 69 D20 -0.01156 -0.10515 0.000001000.00000 70 D21 -0.00181 -0.06303 0.000001000.00000 71 D22 -0.08597 0.03844 0.000001000.00000 72 D23 -0.09504 0.05176 0.000001000.00000 73 D24 -0.18066 0.24131 0.000001000.00000 74 D25 -0.09657 -0.00180 0.000001000.00000 75 D26 -0.10565 0.01152 0.000001000.00000 76 D27 -0.19126 0.20107 0.000001000.00000 77 D28 0.12612 0.02579 0.000001000.00000 78 D29 0.10842 -0.05213 0.000001000.00000 79 D30 0.13601 0.01669 0.000001000.00000 80 D31 0.14894 -0.00430 0.000001000.00000 81 D32 0.13124 -0.08222 0.000001000.00000 82 D33 0.15883 -0.01339 0.000001000.00000 83 D34 0.13609 0.07232 0.000001000.00000 84 D35 0.11839 -0.00561 0.000001000.00000 85 D36 0.14598 0.06322 0.000001000.00000 86 D37 -0.07628 -0.02113 0.000001000.00000 87 D38 -0.08814 0.14980 0.000001000.00000 88 D39 -0.00857 -0.08056 0.000001000.00000 89 D40 -0.16208 -0.01963 0.000001000.00000 90 D41 -0.17394 0.15130 0.000001000.00000 91 D42 -0.09437 -0.07906 0.000001000.00000 92 D43 -0.07395 -0.10135 0.000001000.00000 93 D44 -0.08581 0.06958 0.000001000.00000 94 D45 -0.00624 -0.16078 0.000001000.00000 95 D46 -0.11985 0.01627 0.000001000.00000 96 D47 -0.21252 0.08809 0.000001000.00000 97 D48 -0.20059 -0.15567 0.000001000.00000 RFO step: Lambda0=7.741530028D-09 Lambda=-2.20937168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180681 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58921 -0.00006 0.00000 -0.00004 -0.00004 2.58917 R2 4.16890 0.00014 0.00000 0.00375 0.00375 4.17264 R3 2.02342 0.00001 0.00000 0.00004 0.00004 2.02346 R4 2.03005 0.00002 0.00000 0.00002 0.00002 2.03007 R5 2.63531 -0.00002 0.00000 -0.00016 -0.00016 2.63515 R6 2.03040 0.00000 0.00000 0.00002 0.00002 2.03043 R7 2.58891 -0.00005 0.00000 0.00021 0.00021 2.58913 R8 2.03045 0.00001 0.00000 0.00000 0.00000 2.03045 R9 4.18216 -0.00019 0.00000 -0.00438 -0.00438 4.17778 R10 2.03008 0.00001 0.00000 0.00002 0.00002 2.03010 R11 2.02350 0.00000 0.00000 0.00007 0.00007 2.02357 R12 2.59993 0.00002 0.00000 0.00020 0.00020 2.60012 R13 2.02336 -0.00001 0.00000 0.00009 0.00009 2.02345 R14 2.02908 0.00000 0.00000 0.00003 0.00003 2.02911 R15 2.02913 0.00000 0.00000 0.00002 0.00002 2.02915 R16 2.02355 0.00001 0.00000 -0.00003 -0.00003 2.02352 R17 7.14211 0.00006 0.00000 0.00378 0.00378 7.14589 A1 1.77432 -0.00003 0.00000 -0.00030 -0.00030 1.77402 A2 2.10771 0.00001 0.00000 0.00062 0.00062 2.10833 A3 2.09423 -0.00001 0.00000 -0.00037 -0.00038 2.09386 A4 1.49998 0.00001 0.00000 -0.00082 -0.00082 1.49916 A5 1.80437 0.00002 0.00000 0.00029 0.00030 1.80467 A6 2.00114 -0.00001 0.00000 0.00014 0.00014 2.00128 A7 2.11935 0.00000 0.00000 0.00044 0.00044 2.11979 A8 2.07596 0.00000 0.00000 -0.00028 -0.00028 2.07568 A9 2.06465 0.00000 0.00000 -0.00019 -0.00019 2.06446 A10 2.11992 0.00004 0.00000 -0.00002 -0.00001 2.11991 A11 2.06438 -0.00002 0.00000 -0.00005 -0.00005 2.06433 A12 2.07544 -0.00001 0.00000 0.00004 0.00004 2.07547 A13 1.77227 0.00001 0.00000 0.00041 0.00041 1.77268 A14 2.09403 0.00000 0.00000 -0.00026 -0.00026 2.09377 A15 2.10862 0.00002 0.00000 -0.00006 -0.00006 2.10857 A16 1.80623 -0.00003 0.00000 -0.00071 -0.00071 1.80552 A17 1.49905 -0.00005 0.00000 0.00102 0.00102 1.50007 A18 2.00097 0.00001 0.00000 0.00004 0.00004 2.00101 A19 1.90398 0.00004 0.00000 0.00048 0.00048 1.90446 A20 1.59980 -0.00002 0.00000 0.00087 0.00087 1.60067 A21 1.58838 0.00000 0.00000 0.00015 0.00015 1.58853 A22 2.09434 -0.00002 0.00000 -0.00002 -0.00002 2.09432 A23 2.09075 0.00001 0.00000 -0.00038 -0.00038 2.09037 A24 2.01028 0.00001 0.00000 -0.00028 -0.00028 2.01000 A25 1.90538 -0.00004 0.00000 -0.00025 -0.00025 1.90513 A26 1.58809 0.00004 0.00000 0.00081 0.00081 1.58890 A27 1.60343 -0.00001 0.00000 -0.00135 -0.00134 1.60208 A28 2.09027 -0.00001 0.00000 -0.00038 -0.00038 2.08989 A29 2.09320 0.00002 0.00000 0.00052 0.00052 2.09372 A30 2.00979 0.00000 0.00000 0.00022 0.00022 2.01001 A31 1.27454 -0.00002 0.00000 -0.00137 -0.00137 1.27317 A32 0.55226 0.00002 0.00000 0.00092 0.00092 0.55318 D1 -1.02791 0.00002 0.00000 0.00139 0.00139 -1.02652 D2 1.87981 0.00001 0.00000 0.00124 0.00124 1.88105 D3 0.58167 0.00002 0.00000 0.00037 0.00037 0.58204 D4 -2.79380 0.00000 0.00000 0.00022 0.00022 -2.79358 D5 -3.00149 0.00002 0.00000 0.00141 0.00141 -3.00008 D6 -0.09377 0.00000 0.00000 0.00126 0.00126 -0.09251 D7 0.88572 -0.00001 0.00000 -0.00361 -0.00361 0.88211 D8 3.01707 -0.00001 0.00000 -0.00374 -0.00374 3.01333 D9 -1.25538 -0.00001 0.00000 -0.00353 -0.00353 -1.25891 D10 -1.21903 -0.00002 0.00000 -0.00407 -0.00407 -1.22310 D11 0.91232 -0.00003 0.00000 -0.00420 -0.00420 0.90813 D12 2.92306 -0.00003 0.00000 -0.00398 -0.00399 2.91907 D13 3.06758 -0.00002 0.00000 -0.00403 -0.00403 3.06355 D14 -1.08425 -0.00002 0.00000 -0.00416 -0.00416 -1.08841 D15 0.92648 -0.00002 0.00000 -0.00395 -0.00395 0.92253 D16 -1.20013 0.00003 0.00000 0.00074 0.00074 -1.19939 D17 2.36092 0.00003 0.00000 -0.00011 -0.00011 2.36081 D18 -0.00118 0.00001 0.00000 0.00072 0.00072 -0.00047 D19 2.90686 0.00004 0.00000 0.00061 0.00061 2.90747 D20 -2.91037 0.00003 0.00000 0.00088 0.00088 -2.90949 D21 -0.00232 0.00006 0.00000 0.00077 0.00077 -0.00155 D22 1.02536 0.00001 0.00000 0.00074 0.00074 1.02610 D23 2.99970 -0.00001 0.00000 0.00003 0.00002 2.99972 D24 -0.58209 0.00007 0.00000 -0.00070 -0.00070 -0.58278 D25 -1.88125 -0.00001 0.00000 0.00086 0.00086 -1.88038 D26 0.09309 -0.00004 0.00000 0.00014 0.00014 0.09324 D27 2.79449 0.00004 0.00000 -0.00058 -0.00058 2.79392 D28 -0.88005 0.00003 0.00000 -0.00291 -0.00291 -0.88296 D29 1.26036 0.00000 0.00000 -0.00243 -0.00243 1.25793 D30 -3.01171 0.00001 0.00000 -0.00267 -0.00267 -3.01439 D31 -3.06158 0.00003 0.00000 -0.00249 -0.00249 -3.06407 D32 -0.92117 0.00001 0.00000 -0.00202 -0.00202 -0.92319 D33 1.08995 0.00001 0.00000 -0.00226 -0.00226 1.08768 D34 1.22537 0.00003 0.00000 -0.00275 -0.00275 1.22262 D35 -2.91741 0.00001 0.00000 -0.00227 -0.00227 -2.91968 D36 -0.90629 0.00002 0.00000 -0.00252 -0.00252 -0.90881 D37 -0.00287 0.00000 0.00000 0.00345 0.00345 0.00057 D38 -1.79538 -0.00002 0.00000 0.00278 0.00278 -1.79260 D39 1.81031 -0.00003 0.00000 0.00185 0.00185 1.81216 D40 -1.81111 0.00001 0.00000 0.00204 0.00204 -1.80908 D41 2.67956 -0.00001 0.00000 0.00137 0.00137 2.68093 D42 0.00207 -0.00002 0.00000 0.00044 0.00044 0.00251 D43 1.78930 0.00002 0.00000 0.00377 0.00377 1.79307 D44 -0.00321 0.00000 0.00000 0.00310 0.00310 -0.00011 D45 -2.68070 0.00000 0.00000 0.00217 0.00217 -2.67853 D46 1.17979 0.00001 0.00000 -0.00163 -0.00163 1.17816 D47 -2.40045 -0.00001 0.00000 -0.00332 -0.00332 -2.40377 D48 -2.41402 -0.00003 0.00000 -0.00394 -0.00394 -2.41796 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005710 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-1.100819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522525 -0.447488 -0.400572 2 6 0 0.762794 0.684664 -0.265304 3 6 0 -0.628729 0.623532 -0.198552 4 6 0 -1.296085 -0.571163 -0.265897 5 6 0 -0.438243 -1.655962 1.458891 6 6 0 0.934707 -1.595411 1.391719 7 1 0 1.162353 -1.285700 -0.961132 8 1 0 2.592089 -0.388939 -0.318995 9 1 0 1.245629 1.605108 0.006925 10 1 0 -1.161819 1.498957 0.123831 11 1 0 -2.353925 -0.605968 -0.081909 12 1 0 -0.919836 -1.376732 -0.862694 13 1 0 -0.968074 -1.036370 2.153095 14 1 0 -0.946955 -2.556362 1.170008 15 1 0 1.489529 -2.449196 1.050803 16 1 0 1.472800 -0.930156 2.035544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370131 0.000000 3 C 2.411595 1.394464 0.000000 4 C 2.824535 2.411656 1.370107 0.000000 5 C 2.960174 3.145453 2.824800 2.210787 0.000000 6 C 2.208068 2.823831 3.145950 2.961961 1.375926 7 H 1.070771 2.127478 2.726660 2.652892 2.924982 8 H 1.074267 2.121751 3.378354 3.892805 3.734855 9 H 2.110895 1.074456 2.125778 3.357215 3.946924 10 H 3.356985 2.125708 1.074470 2.110761 3.501352 11 H 3.892753 3.378358 2.121691 1.074285 2.673273 12 H 2.653710 2.727173 2.127647 1.070828 2.387397 13 H 3.615395 3.436061 2.898391 2.485062 1.070763 14 H 3.607271 3.935431 3.476485 2.474820 1.073761 15 H 2.472734 3.475825 3.935678 3.608373 2.124162 16 H 2.483969 2.899251 3.438249 3.618319 2.124008 6 7 8 9 10 6 C 0.000000 7 H 2.384041 0.000000 8 H 2.670025 1.805731 0.000000 9 H 3.501092 3.049728 2.428045 0.000000 10 H 3.946907 3.785926 4.225172 2.412621 0.000000 11 H 3.737068 3.687721 4.956447 4.225344 2.427788 12 H 2.927376 2.086501 3.688490 3.786402 3.049815 13 H 2.124334 3.781441 4.382369 4.060041 3.253204 14 H 2.124438 3.256612 4.409047 4.845412 4.193598 15 H 1.073778 2.347051 2.708624 4.193632 4.845290 16 H 1.070803 3.033621 2.662626 3.254914 4.061583 11 12 13 14 15 11 H 0.000000 12 H 1.805634 0.000000 13 H 2.664784 3.035319 0.000000 14 H 2.711254 2.350349 1.810327 0.000000 15 H 4.410517 3.258326 3.041535 2.441752 0.000000 16 H 4.385491 3.784696 2.446010 3.041203 1.810381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422716 1.413123 0.494057 2 6 0 1.291489 0.701220 -0.290599 3 6 0 1.296299 -0.693235 -0.290734 4 6 0 0.432904 -1.411394 0.494116 5 6 0 -1.527867 -0.692171 -0.230919 6 6 0 -1.531635 0.683749 -0.229884 7 1 0 0.119583 1.042657 1.451876 8 1 0 0.347973 2.478853 0.381434 9 1 0 1.825763 1.212279 -1.070231 10 1 0 1.832921 -1.200331 -1.071360 11 1 0 0.365383 -2.477564 0.380936 12 1 0 0.128006 -1.043828 1.452555 13 1 0 -1.419167 -1.226492 -1.152450 14 1 0 -2.034423 -1.227282 0.550119 15 1 0 -2.041340 1.214460 0.552130 16 1 0 -1.428135 1.219501 -1.151229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460035 3.6237533 2.3546348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5543103046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000206 0.000039 0.002101 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208042 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052698 0.000023917 0.000013115 2 6 -0.000023189 -0.000010030 -0.000051711 3 6 0.000041535 -0.000102667 0.000076370 4 6 0.000036666 0.000029385 0.000014337 5 6 -0.000103341 0.000070366 -0.000180291 6 6 -0.000027753 -0.000000664 0.000061605 7 1 0.000055162 0.000001924 -0.000045343 8 1 0.000012748 0.000010220 -0.000026341 9 1 0.000002297 -0.000009267 0.000035942 10 1 -0.000003040 0.000013268 -0.000037684 11 1 0.000000615 0.000000965 0.000023328 12 1 0.000003563 -0.000019633 0.000069441 13 1 0.000030929 -0.000020129 0.000063778 14 1 0.000011980 0.000003279 -0.000023376 15 1 -0.000000744 -0.000004481 0.000027435 16 1 0.000015270 0.000013546 -0.000020605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180291 RMS 0.000046235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133049 RMS 0.000021885 Search for a saddle point. Step number 57 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04370 0.00239 0.01186 0.01419 0.01875 Eigenvalues --- 0.02387 0.02494 0.02921 0.03148 0.03357 Eigenvalues --- 0.04086 0.04909 0.05370 0.05492 0.06221 Eigenvalues --- 0.06548 0.07049 0.07134 0.09652 0.09944 Eigenvalues --- 0.13161 0.14242 0.14503 0.15034 0.18723 Eigenvalues --- 0.19893 0.23456 0.28856 0.32603 0.33203 Eigenvalues --- 0.33878 0.34488 0.35936 0.36141 0.36605 Eigenvalues --- 0.36684 0.37338 0.38466 0.43422 0.53682 Eigenvalues --- 0.58738 0.656501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D27 D45 1 0.49907 0.49660 0.24639 0.20066 -0.16173 A17 D3 D48 D41 D38 1 -0.15893 -0.15332 -0.15249 0.14556 0.14232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02026 -0.11407 -0.00002 -0.04370 2 R2 -0.45232 0.49907 0.00001 0.00239 3 R3 -0.01893 -0.00299 0.00003 0.01186 4 R4 0.00295 0.00284 -0.00004 0.01419 5 R5 -0.02300 0.10216 -0.00001 0.01875 6 R6 0.00116 0.00218 0.00000 0.02387 7 R7 0.02072 -0.11851 0.00001 0.02494 8 R8 0.00116 0.00108 -0.00002 0.02921 9 R9 -0.47344 0.49660 0.00002 0.03148 10 R10 0.00341 0.00083 0.00003 0.03357 11 R11 0.00309 0.00698 -0.00003 0.04086 12 R12 0.04261 -0.11031 -0.00004 0.04909 13 R13 -0.01759 -0.00699 0.00000 0.05370 14 R14 0.00197 -0.00468 0.00002 0.05492 15 R15 0.00165 0.00141 0.00001 0.06221 16 R16 0.00220 -0.00834 0.00002 0.06548 17 R17 -0.03766 -0.03625 0.00002 0.07049 18 A1 -0.00974 -0.01074 0.00004 0.07134 19 A2 0.01899 0.03872 0.00005 0.09652 20 A3 -0.02390 0.02080 -0.00005 0.09944 21 A4 0.03920 -0.11877 0.00002 0.13161 22 A5 0.03643 0.00899 0.00000 0.14242 23 A6 -0.02068 -0.01068 0.00005 0.14503 24 A7 0.02403 0.03129 -0.00012 0.15034 25 A8 -0.01408 -0.00143 -0.00004 0.18723 26 A9 -0.00788 -0.02186 -0.00004 0.19893 27 A10 0.02462 0.03219 0.00002 0.23456 28 A11 -0.00824 -0.01993 -0.00004 0.28856 29 A12 -0.01397 -0.00241 0.00000 0.32603 30 A13 0.02612 -0.06112 0.00000 0.33203 31 A14 -0.02606 0.04041 -0.00001 0.33878 32 A15 -0.00418 0.07844 0.00000 0.34488 33 A16 -0.01243 0.03035 0.00001 0.35936 34 A17 0.06727 -0.15893 0.00000 0.36141 35 A18 -0.00224 -0.04065 0.00001 0.36605 36 A19 0.03759 0.05024 0.00001 0.36684 37 A20 0.06870 0.00498 -0.00001 0.37338 38 A21 -0.01353 -0.10512 0.00000 0.38466 39 A22 -0.05222 -0.08767 -0.00004 0.43422 40 A23 -0.01219 0.03959 0.00002 0.53682 41 A24 0.02575 0.07377 -0.00005 0.58738 42 A25 0.05542 -0.07438 -0.00006 0.65650 43 A26 -0.01473 -0.10944 0.000001000.00000 44 A27 0.03578 -0.04017 0.000001000.00000 45 A28 -0.01341 0.03564 0.000001000.00000 46 A29 -0.02985 0.08948 0.000001000.00000 47 A30 0.00953 -0.02943 0.000001000.00000 48 A31 -0.05034 0.08215 0.000001000.00000 49 A32 -0.11643 0.03792 0.000001000.00000 50 D1 0.08041 -0.01477 0.000001000.00000 51 D2 0.08947 0.02184 0.000001000.00000 52 D3 0.12538 -0.15332 0.000001000.00000 53 D4 0.13444 -0.11671 0.000001000.00000 54 D5 0.05319 -0.02807 0.000001000.00000 55 D6 0.06225 0.00854 0.000001000.00000 56 D7 0.00681 0.01209 0.000001000.00000 57 D8 -0.00069 -0.01315 0.000001000.00000 58 D9 0.00945 -0.04873 0.000001000.00000 59 D10 -0.01994 -0.00366 0.000001000.00000 60 D11 -0.02744 -0.02890 0.000001000.00000 61 D12 -0.01729 -0.06448 0.000001000.00000 62 D13 -0.00872 0.03426 0.000001000.00000 63 D14 -0.01622 0.00902 0.000001000.00000 64 D15 -0.00607 -0.02656 0.000001000.00000 65 D16 -0.04144 0.04714 0.000001000.00000 66 D17 0.02859 -0.07857 0.000001000.00000 67 D18 -0.00348 -0.06201 0.000001000.00000 68 D19 0.00631 -0.01433 0.000001000.00000 69 D20 -0.01165 -0.10098 0.000001000.00000 70 D21 -0.00186 -0.05330 0.000001000.00000 71 D22 -0.08593 0.03874 0.000001000.00000 72 D23 -0.09496 0.05182 0.000001000.00000 73 D24 -0.18057 0.24639 0.000001000.00000 74 D25 -0.09656 -0.00700 0.000001000.00000 75 D26 -0.10560 0.00609 0.000001000.00000 76 D27 -0.19121 0.20066 0.000001000.00000 77 D28 0.12621 0.03004 0.000001000.00000 78 D29 0.10862 -0.05036 0.000001000.00000 79 D30 0.13616 0.01930 0.000001000.00000 80 D31 0.14896 -0.00086 0.000001000.00000 81 D32 0.13137 -0.08127 0.000001000.00000 82 D33 0.15890 -0.01161 0.000001000.00000 83 D34 0.13614 0.07665 0.000001000.00000 84 D35 0.11855 -0.00376 0.000001000.00000 85 D36 0.14608 0.06591 0.000001000.00000 86 D37 -0.07617 -0.02657 0.000001000.00000 87 D38 -0.08807 0.14232 0.000001000.00000 88 D39 -0.00846 -0.08291 0.000001000.00000 89 D40 -0.16207 -0.02333 0.000001000.00000 90 D41 -0.17397 0.14556 0.000001000.00000 91 D42 -0.09436 -0.07967 0.000001000.00000 92 D43 -0.07400 -0.10539 0.000001000.00000 93 D44 -0.08591 0.06350 0.000001000.00000 94 D45 -0.00629 -0.16173 0.000001000.00000 95 D46 -0.11975 0.01791 0.000001000.00000 96 D47 -0.21238 0.09019 0.000001000.00000 97 D48 -0.20045 -0.15249 0.000001000.00000 RFO step: Lambda0=8.421933491D-09 Lambda=-5.92174360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060053 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58917 -0.00004 0.00000 -0.00015 -0.00015 2.58903 R2 4.17264 0.00003 0.00000 0.00217 0.00217 4.17481 R3 2.02346 0.00000 0.00000 0.00004 0.00004 2.02351 R4 2.03007 0.00001 0.00000 0.00002 0.00002 2.03009 R5 2.63515 -0.00003 0.00000 -0.00003 -0.00003 2.63512 R6 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R7 2.58913 -0.00006 0.00000 -0.00006 -0.00006 2.58907 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.17778 -0.00013 0.00000 -0.00198 -0.00198 4.17580 R10 2.03010 0.00000 0.00000 0.00002 0.00002 2.03012 R11 2.02357 -0.00002 0.00000 -0.00015 -0.00015 2.02342 R12 2.60012 -0.00001 0.00000 -0.00006 -0.00006 2.60006 R13 2.02345 -0.00001 0.00000 0.00005 0.00005 2.02350 R14 2.02911 0.00000 0.00000 0.00001 0.00001 2.02913 R15 2.02915 -0.00001 0.00000 -0.00003 -0.00003 2.02912 R16 2.02352 0.00000 0.00000 -0.00004 -0.00004 2.02348 R17 7.14589 0.00003 0.00000 0.00209 0.00209 7.14797 A1 1.77402 -0.00003 0.00000 -0.00035 -0.00035 1.77367 A2 2.10833 0.00000 0.00000 0.00033 0.00033 2.10866 A3 2.09386 0.00001 0.00000 -0.00012 -0.00012 2.09374 A4 1.49916 0.00003 0.00000 -0.00039 -0.00039 1.49877 A5 1.80467 0.00002 0.00000 0.00044 0.00044 1.80511 A6 2.00128 -0.00001 0.00000 -0.00008 -0.00008 2.00121 A7 2.11979 0.00000 0.00000 0.00022 0.00022 2.12001 A8 2.07568 0.00000 0.00000 -0.00015 -0.00015 2.07553 A9 2.06446 0.00000 0.00000 -0.00014 -0.00014 2.06433 A10 2.11991 0.00003 0.00000 0.00010 0.00010 2.12001 A11 2.06433 -0.00001 0.00000 -0.00007 -0.00007 2.06426 A12 2.07547 -0.00001 0.00000 -0.00002 -0.00002 2.07545 A13 1.77268 0.00000 0.00000 0.00028 0.00028 1.77295 A14 2.09377 0.00001 0.00000 -0.00010 -0.00010 2.09367 A15 2.10857 0.00001 0.00000 0.00016 0.00016 2.10872 A16 1.80552 -0.00001 0.00000 -0.00034 -0.00034 1.80518 A17 1.50007 -0.00004 0.00000 -0.00004 -0.00004 1.50003 A18 2.00101 0.00000 0.00000 -0.00001 -0.00001 2.00099 A19 1.90446 0.00002 0.00000 0.00035 0.00035 1.90481 A20 1.60067 0.00001 0.00000 0.00077 0.00077 1.60144 A21 1.58853 -0.00002 0.00000 -0.00005 -0.00005 1.58848 A22 2.09432 -0.00002 0.00000 -0.00026 -0.00026 2.09405 A23 2.09037 0.00001 0.00000 -0.00025 -0.00025 2.09012 A24 2.01000 0.00001 0.00000 0.00005 0.00005 2.01005 A25 1.90513 -0.00002 0.00000 -0.00021 -0.00021 1.90493 A26 1.58890 0.00001 0.00000 0.00004 0.00004 1.58894 A27 1.60208 0.00000 0.00000 -0.00029 -0.00029 1.60179 A28 2.08989 0.00000 0.00000 -0.00004 -0.00004 2.08985 A29 2.09372 0.00001 0.00000 0.00035 0.00035 2.09407 A30 2.01001 -0.00001 0.00000 -0.00012 -0.00012 2.00989 A31 1.27317 -0.00003 0.00000 -0.00027 -0.00027 1.27291 A32 0.55318 0.00000 0.00000 -0.00014 -0.00014 0.55304 D1 -1.02652 0.00000 0.00000 0.00053 0.00053 -1.02599 D2 1.88105 0.00000 0.00000 0.00021 0.00021 1.88125 D3 0.58204 0.00002 0.00000 -0.00007 -0.00007 0.58197 D4 -2.79358 0.00001 0.00000 -0.00039 -0.00039 -2.79397 D5 -3.00008 0.00000 0.00000 0.00028 0.00028 -2.99979 D6 -0.09251 -0.00001 0.00000 -0.00004 -0.00004 -0.09255 D7 0.88211 0.00000 0.00000 -0.00098 -0.00098 0.88113 D8 3.01333 0.00000 0.00000 -0.00105 -0.00105 3.01228 D9 -1.25891 -0.00001 0.00000 -0.00118 -0.00118 -1.26009 D10 -1.22310 0.00000 0.00000 -0.00123 -0.00123 -1.22432 D11 0.90813 0.00000 0.00000 -0.00130 -0.00130 0.90683 D12 2.91907 -0.00001 0.00000 -0.00143 -0.00143 2.91764 D13 3.06355 0.00000 0.00000 -0.00107 -0.00107 3.06248 D14 -1.08841 0.00000 0.00000 -0.00115 -0.00115 -1.08956 D15 0.92253 -0.00001 0.00000 -0.00128 -0.00128 0.92125 D16 -1.19939 0.00001 0.00000 0.00035 0.00035 -1.19905 D17 2.36081 0.00003 0.00000 0.00003 0.00003 2.36083 D18 -0.00047 0.00002 0.00000 0.00035 0.00035 -0.00011 D19 2.90747 0.00003 0.00000 0.00041 0.00041 2.90788 D20 -2.90949 0.00002 0.00000 0.00068 0.00068 -2.90881 D21 -0.00155 0.00004 0.00000 0.00073 0.00073 -0.00082 D22 1.02610 0.00000 0.00000 0.00020 0.00020 1.02631 D23 2.99972 0.00000 0.00000 -0.00007 -0.00007 2.99966 D24 -0.58278 0.00005 0.00000 0.00005 0.00005 -0.58273 D25 -1.88038 -0.00001 0.00000 0.00016 0.00016 -1.88023 D26 0.09324 -0.00002 0.00000 -0.00011 -0.00011 0.09312 D27 2.79392 0.00003 0.00000 0.00001 0.00001 2.79392 D28 -0.88296 0.00002 0.00000 -0.00056 -0.00056 -0.88351 D29 1.25793 0.00000 0.00000 -0.00042 -0.00042 1.25751 D30 -3.01439 0.00001 0.00000 -0.00034 -0.00034 -3.01473 D31 -3.06407 0.00001 0.00000 -0.00043 -0.00043 -3.06450 D32 -0.92319 0.00000 0.00000 -0.00029 -0.00029 -0.92348 D33 1.08768 0.00001 0.00000 -0.00022 -0.00022 1.08747 D34 1.22262 0.00002 0.00000 -0.00039 -0.00039 1.22223 D35 -2.91968 0.00000 0.00000 -0.00026 -0.00026 -2.91994 D36 -0.90881 0.00001 0.00000 -0.00018 -0.00018 -0.90899 D37 0.00057 0.00000 0.00000 0.00078 0.00078 0.00135 D38 -1.79260 -0.00001 0.00000 0.00088 0.00088 -1.79172 D39 1.81216 -0.00001 0.00000 0.00045 0.00045 1.81260 D40 -1.80908 -0.00002 0.00000 -0.00030 -0.00030 -1.80938 D41 2.68093 -0.00002 0.00000 -0.00019 -0.00019 2.68074 D42 0.00251 -0.00003 0.00000 -0.00063 -0.00063 0.00188 D43 1.79307 -0.00001 0.00000 0.00083 0.00083 1.79390 D44 -0.00011 -0.00001 0.00000 0.00094 0.00094 0.00083 D45 -2.67853 -0.00001 0.00000 0.00050 0.00050 -2.67803 D46 1.17816 0.00000 0.00000 -0.00043 -0.00043 1.17773 D47 -2.40377 -0.00001 0.00000 -0.00158 -0.00158 -2.40535 D48 -2.41796 -0.00002 0.00000 -0.00202 -0.00202 -2.41998 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002111 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-2.918759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522999 -0.446946 -0.400994 2 6 0 0.762793 0.684773 -0.265553 3 6 0 -0.628689 0.623293 -0.198638 4 6 0 -1.295841 -0.571502 -0.265572 5 6 0 -0.438697 -1.655484 1.458733 6 6 0 0.934270 -1.595827 1.391798 7 1 0 1.163432 -1.285496 -0.961483 8 1 0 2.592526 -0.387822 -0.319242 9 1 0 1.245327 1.605287 0.007010 10 1 0 -1.161917 1.498716 0.123523 11 1 0 -2.353654 -0.606337 -0.081376 12 1 0 -0.919661 -1.377226 -0.862058 13 1 0 -0.967972 -1.035883 2.153392 14 1 0 -0.947684 -2.555815 1.170092 15 1 0 1.488526 -2.449827 1.050545 16 1 0 1.473003 -0.931088 2.035586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370053 0.000000 3 C 2.411663 1.394446 0.000000 4 C 2.824839 2.411680 1.370076 0.000000 5 C 2.960980 3.145400 2.824146 2.209737 0.000000 6 C 2.209215 2.824420 3.145921 2.961336 1.375892 7 H 1.070794 2.127625 2.727106 2.653697 2.925946 8 H 1.074275 2.121619 3.378332 3.893073 3.735837 9 H 2.110742 1.074466 2.125686 3.357119 3.946652 10 H 3.357007 2.125651 1.074470 2.110719 3.500687 11 H 3.893070 3.378331 2.121613 1.074294 2.672022 12 H 2.654164 2.727326 2.127643 1.070747 2.386383 13 H 3.616168 3.436204 2.898279 2.484861 1.070789 14 H 3.608312 3.935507 3.475904 2.473831 1.073768 15 H 2.473800 3.476280 3.935368 3.607349 2.124097 16 H 2.484717 2.900111 3.438744 3.618166 2.124172 6 7 8 9 10 6 C 0.000000 7 H 2.384692 0.000000 8 H 2.671469 1.805713 0.000000 9 H 3.501645 3.049805 2.427729 0.000000 10 H 3.946988 3.786334 4.225033 2.412417 0.000000 11 H 3.736278 3.688596 4.956715 4.225133 2.427647 12 H 2.926554 2.087481 3.689041 3.786533 3.049771 13 H 2.124168 3.782544 4.383041 4.059732 3.253026 14 H 2.124261 3.257935 4.410374 4.845289 4.192902 15 H 1.073765 2.347256 2.710535 4.194289 4.845122 16 H 1.070782 3.033787 2.663397 3.255788 4.062355 11 12 13 14 15 11 H 0.000000 12 H 1.805566 0.000000 13 H 2.664360 3.035093 0.000000 14 H 2.709869 2.349360 1.810382 0.000000 15 H 4.409313 3.256975 3.041363 2.441443 0.000000 16 H 4.385236 3.784207 2.446062 3.041142 1.810281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426466 1.412799 0.493764 2 6 0 1.293215 0.698341 -0.290673 3 6 0 1.294566 -0.696104 -0.290487 4 6 0 0.429274 -1.412038 0.494252 5 6 0 -1.528943 -0.689245 -0.230935 6 6 0 -1.530524 0.686646 -0.229785 7 1 0 0.122202 1.043754 1.451798 8 1 0 0.354428 2.478652 0.380472 9 1 0 1.828461 1.207769 -1.070718 10 1 0 1.830176 -1.204647 -1.070867 11 1 0 0.359242 -2.478060 0.381111 12 1 0 0.124921 -1.043725 1.452486 13 1 0 -1.421764 -1.223431 -1.152752 14 1 0 -2.036724 -1.223382 0.549984 15 1 0 -2.038956 1.218058 0.552563 16 1 0 -1.426305 1.222626 -1.150891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457110 3.6238540 2.3544999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5531738838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000096 -0.000009 0.001097 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208398 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032700 -0.000029723 0.000019762 2 6 -0.000017458 -0.000001378 -0.000012610 3 6 0.000027546 -0.000048241 0.000047372 4 6 -0.000012296 0.000051826 0.000033224 5 6 -0.000060699 0.000032611 -0.000066573 6 6 0.000019945 -0.000018896 0.000015882 7 1 0.000029609 0.000023606 -0.000028797 8 1 0.000008416 -0.000003412 -0.000012331 9 1 0.000000512 -0.000003533 0.000012315 10 1 -0.000003969 0.000007443 -0.000024634 11 1 0.000001814 0.000000406 0.000008212 12 1 0.000027283 -0.000043350 0.000007144 13 1 0.000009887 -0.000018544 0.000029860 14 1 -0.000003013 0.000013149 -0.000019274 15 1 0.000008088 -0.000005888 0.000006798 16 1 -0.000002965 0.000043922 -0.000016351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066573 RMS 0.000026057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062022 RMS 0.000012470 Search for a saddle point. Step number 58 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04311 0.00294 0.01246 0.01348 0.01876 Eigenvalues --- 0.02393 0.02562 0.02883 0.03109 0.03290 Eigenvalues --- 0.04066 0.04871 0.05373 0.05481 0.06218 Eigenvalues --- 0.06536 0.07028 0.07100 0.09578 0.09887 Eigenvalues --- 0.13159 0.14242 0.14447 0.14848 0.18701 Eigenvalues --- 0.19886 0.23444 0.28841 0.32607 0.33207 Eigenvalues --- 0.33880 0.34491 0.35935 0.36141 0.36606 Eigenvalues --- 0.36683 0.37339 0.38476 0.43411 0.53679 Eigenvalues --- 0.58727 0.656201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D27 D45 1 0.51838 0.47291 0.25417 0.20438 -0.16949 A17 D3 D41 D48 D38 1 -0.16405 -0.15121 0.14421 -0.13016 0.12906 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02030 -0.11375 -0.00003 -0.04311 2 R2 -0.45237 0.47291 0.00000 0.00294 3 R3 -0.01884 -0.00239 0.00001 0.01246 4 R4 0.00295 0.00290 -0.00002 0.01348 5 R5 -0.02301 0.10272 0.00000 0.01876 6 R6 0.00116 0.00201 0.00000 0.02393 7 R7 0.02068 -0.11961 0.00001 0.02562 8 R8 0.00116 0.00115 -0.00001 0.02883 9 R9 -0.47338 0.51838 0.00001 0.03109 10 R10 0.00341 0.00077 0.00001 0.03290 11 R11 0.00310 0.00587 -0.00001 0.04066 12 R12 0.04257 -0.11101 -0.00001 0.04871 13 R13 -0.01757 -0.00811 0.00000 0.05373 14 R14 0.00197 -0.00493 0.00000 0.05481 15 R15 0.00165 0.00130 0.00000 0.06218 16 R16 0.00220 -0.00777 0.00001 0.06536 17 R17 -0.03777 -0.06131 0.00001 0.07028 18 A1 -0.00974 -0.00740 0.00001 0.07100 19 A2 0.01898 0.03409 0.00001 0.09578 20 A3 -0.02389 0.02285 0.00002 0.09887 21 A4 0.03928 -0.11150 -0.00001 0.13159 22 A5 0.03639 0.00714 0.00000 0.14242 23 A6 -0.02066 -0.01207 0.00003 0.14447 24 A7 0.02403 0.02749 0.00005 0.14848 25 A8 -0.01408 0.00073 -0.00001 0.18701 26 A9 -0.00787 -0.02029 -0.00003 0.19886 27 A10 0.02454 0.03210 0.00002 0.23444 28 A11 -0.00820 -0.01947 -0.00002 0.28841 29 A12 -0.01393 -0.00199 -0.00001 0.32607 30 A13 0.02612 -0.06630 0.00002 0.33207 31 A14 -0.02603 0.04296 0.00001 0.33880 32 A15 -0.00423 0.07866 -0.00003 0.34491 33 A16 -0.01243 0.03357 0.00000 0.35935 34 A17 0.06727 -0.16405 -0.00001 0.36141 35 A18 -0.00223 -0.04055 0.00002 0.36606 36 A19 0.03762 0.04690 0.00002 0.36683 37 A20 0.06868 -0.00255 0.00001 0.37339 38 A21 -0.01358 -0.10774 0.00003 0.38476 39 A22 -0.05219 -0.08783 -0.00002 0.43411 40 A23 -0.01221 0.04427 0.00004 0.53679 41 A24 0.02567 0.07533 -0.00002 0.58727 42 A25 0.05540 -0.07261 -0.00003 0.65620 43 A26 -0.01470 -0.10697 0.000001000.00000 44 A27 0.03576 -0.03621 0.000001000.00000 45 A28 -0.01342 0.03755 0.000001000.00000 46 A29 -0.02981 0.08420 0.000001000.00000 47 A30 0.00954 -0.02973 0.000001000.00000 48 A31 -0.05031 0.08236 0.000001000.00000 49 A32 -0.11636 0.04105 0.000001000.00000 50 D1 0.08033 -0.02221 0.000001000.00000 51 D2 0.08942 0.01421 0.000001000.00000 52 D3 0.12537 -0.15121 0.000001000.00000 53 D4 0.13446 -0.11479 0.000001000.00000 54 D5 0.05316 -0.03656 0.000001000.00000 55 D6 0.06224 -0.00014 0.000001000.00000 56 D7 0.00687 0.02387 0.000001000.00000 57 D8 -0.00064 0.00219 0.000001000.00000 58 D9 0.00952 -0.03340 0.000001000.00000 59 D10 -0.01986 0.01121 0.000001000.00000 60 D11 -0.02736 -0.01046 0.000001000.00000 61 D12 -0.01720 -0.04606 0.000001000.00000 62 D13 -0.00867 0.04900 0.000001000.00000 63 D14 -0.01618 0.02732 0.000001000.00000 64 D15 -0.00602 -0.00827 0.000001000.00000 65 D16 -0.04147 0.04232 0.000001000.00000 66 D17 0.02859 -0.07420 0.000001000.00000 67 D18 -0.00352 -0.06612 0.000001000.00000 68 D19 0.00628 -0.01443 0.000001000.00000 69 D20 -0.01171 -0.10499 0.000001000.00000 70 D21 -0.00190 -0.05330 0.000001000.00000 71 D22 -0.08591 0.03734 0.000001000.00000 72 D23 -0.09494 0.05196 0.000001000.00000 73 D24 -0.18056 0.25417 0.000001000.00000 74 D25 -0.09657 -0.01244 0.000001000.00000 75 D26 -0.10559 0.00217 0.000001000.00000 76 D27 -0.19122 0.20438 0.000001000.00000 77 D28 0.12621 0.03514 0.000001000.00000 78 D29 0.10874 -0.04953 0.000001000.00000 79 D30 0.13620 0.02124 0.000001000.00000 80 D31 0.14892 0.00229 0.000001000.00000 81 D32 0.13145 -0.08238 0.000001000.00000 82 D33 0.15890 -0.01161 0.000001000.00000 83 D34 0.13611 0.08071 0.000001000.00000 84 D35 0.11864 -0.00396 0.000001000.00000 85 D36 0.14610 0.06681 0.000001000.00000 86 D37 -0.07615 -0.03462 0.000001000.00000 87 D38 -0.08806 0.12906 0.000001000.00000 88 D39 -0.00843 -0.08747 0.000001000.00000 89 D40 -0.16204 -0.01947 0.000001000.00000 90 D41 -0.17395 0.14421 0.000001000.00000 91 D42 -0.09431 -0.07232 0.000001000.00000 92 D43 -0.07405 -0.11665 0.000001000.00000 93 D44 -0.08596 0.04704 0.000001000.00000 94 D45 -0.00633 -0.16949 0.000001000.00000 95 D46 -0.11987 0.02128 0.000001000.00000 96 D47 -0.21244 0.10882 0.000001000.00000 97 D48 -0.20043 -0.13016 0.000001000.00000 RFO step: Lambda0=1.558074479D-08 Lambda=-1.12144226D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017212 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00001 0.00000 -0.00005 -0.00005 2.58897 R2 4.17481 -0.00002 0.00000 0.00079 0.00079 4.17560 R3 2.02351 -0.00002 0.00000 -0.00003 -0.00003 2.02348 R4 2.03009 0.00001 0.00000 0.00002 0.00002 2.03010 R5 2.63512 -0.00002 0.00000 -0.00001 -0.00001 2.63511 R6 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R7 2.58907 -0.00003 0.00000 -0.00007 -0.00007 2.58900 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R9 4.17580 -0.00006 0.00000 -0.00045 -0.00045 4.17535 R10 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R11 2.02342 0.00004 0.00000 0.00009 0.00009 2.02351 R12 2.60006 0.00002 0.00000 -0.00001 -0.00001 2.60005 R13 2.02350 -0.00001 0.00000 0.00002 0.00002 2.02351 R14 2.02913 0.00000 0.00000 0.00000 0.00000 2.02912 R15 2.02912 0.00001 0.00000 0.00002 0.00002 2.02914 R16 2.02348 0.00002 0.00000 0.00001 0.00001 2.02350 R17 7.14797 0.00002 0.00000 0.00045 0.00045 7.14842 A1 1.77367 -0.00002 0.00000 -0.00020 -0.00020 1.77347 A2 2.10866 0.00000 0.00000 0.00012 0.00012 2.10878 A3 2.09374 0.00001 0.00000 -0.00001 -0.00001 2.09373 A4 1.49877 0.00002 0.00000 -0.00016 -0.00016 1.49861 A5 1.80511 0.00000 0.00000 0.00022 0.00022 1.80533 A6 2.00121 -0.00001 0.00000 -0.00004 -0.00004 2.00116 A7 2.12001 0.00000 0.00000 0.00008 0.00008 2.12010 A8 2.07553 0.00000 0.00000 -0.00005 -0.00005 2.07547 A9 2.06433 0.00000 0.00000 -0.00005 -0.00005 2.06427 A10 2.12001 0.00001 0.00000 0.00004 0.00004 2.12005 A11 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A12 2.07545 -0.00001 0.00000 0.00002 0.00002 2.07547 A13 1.77295 0.00000 0.00000 0.00006 0.00006 1.77301 A14 2.09367 0.00000 0.00000 0.00005 0.00005 2.09372 A15 2.10872 0.00000 0.00000 0.00006 0.00006 2.10878 A16 1.80518 0.00000 0.00000 -0.00004 -0.00004 1.80514 A17 1.50003 -0.00002 0.00000 -0.00021 -0.00021 1.49982 A18 2.00099 0.00000 0.00000 -0.00004 -0.00004 2.00096 A19 1.90481 0.00000 0.00000 0.00016 0.00016 1.90498 A20 1.60144 0.00001 0.00000 0.00021 0.00021 1.60165 A21 1.58848 -0.00001 0.00000 -0.00006 -0.00006 1.58842 A22 2.09405 -0.00001 0.00000 -0.00012 -0.00012 2.09393 A23 2.09012 0.00001 0.00000 -0.00002 -0.00002 2.09009 A24 2.01005 0.00000 0.00000 0.00001 0.00001 2.01006 A25 1.90493 0.00000 0.00000 -0.00014 -0.00014 1.90479 A26 1.58894 0.00000 0.00000 -0.00020 -0.00020 1.58874 A27 1.60179 -0.00001 0.00000 0.00002 0.00002 1.60181 A28 2.08985 0.00000 0.00000 0.00004 0.00004 2.08989 A29 2.09407 0.00000 0.00000 0.00007 0.00007 2.09414 A30 2.00989 0.00000 0.00000 0.00004 0.00004 2.00992 A31 1.27291 -0.00001 0.00000 0.00019 0.00019 1.27310 A32 0.55304 0.00000 0.00000 -0.00024 -0.00024 0.55280 D1 -1.02599 0.00000 0.00000 0.00012 0.00012 -1.02587 D2 1.88125 0.00000 0.00000 0.00000 0.00000 1.88126 D3 0.58197 0.00001 0.00000 -0.00016 -0.00016 0.58181 D4 -2.79397 0.00001 0.00000 -0.00028 -0.00028 -2.79425 D5 -2.99979 0.00000 0.00000 -0.00001 -0.00001 -2.99980 D6 -0.09255 0.00000 0.00000 -0.00013 -0.00013 -0.09268 D7 0.88113 0.00000 0.00000 0.00013 0.00013 0.88126 D8 3.01228 0.00000 0.00000 0.00005 0.00005 3.01233 D9 -1.26009 0.00001 0.00000 0.00008 0.00008 -1.26001 D10 -1.22432 0.00000 0.00000 0.00005 0.00005 -1.22428 D11 0.90683 0.00000 0.00000 -0.00003 -0.00003 0.90679 D12 2.91764 0.00001 0.00000 0.00000 0.00000 2.91763 D13 3.06248 0.00000 0.00000 0.00012 0.00012 3.06260 D14 -1.08956 0.00000 0.00000 0.00004 0.00004 -1.08952 D15 0.92125 0.00001 0.00000 0.00007 0.00007 0.92132 D16 -1.19905 0.00001 0.00000 0.00019 0.00019 -1.19885 D17 2.36083 0.00001 0.00000 0.00004 0.00004 2.36088 D18 -0.00011 0.00001 0.00000 -0.00007 -0.00007 -0.00018 D19 2.90788 0.00002 0.00000 0.00023 0.00023 2.90811 D20 -2.90881 0.00001 0.00000 0.00005 0.00005 -2.90876 D21 -0.00082 0.00002 0.00000 0.00035 0.00035 -0.00047 D22 1.02631 0.00000 0.00000 0.00013 0.00013 1.02644 D23 2.99966 0.00000 0.00000 0.00015 0.00015 2.99980 D24 -0.58273 0.00003 0.00000 0.00033 0.00033 -0.58240 D25 -1.88023 -0.00001 0.00000 -0.00017 -0.00017 -1.88040 D26 0.09312 -0.00001 0.00000 -0.00016 -0.00016 0.09297 D27 2.79392 0.00002 0.00000 0.00003 0.00003 2.79395 D28 -0.88351 0.00001 0.00000 0.00020 0.00020 -0.88331 D29 1.25751 0.00000 0.00000 0.00020 0.00020 1.25771 D30 -3.01473 0.00000 0.00000 0.00021 0.00021 -3.01452 D31 -3.06450 0.00000 0.00000 0.00014 0.00014 -3.06436 D32 -0.92348 0.00000 0.00000 0.00014 0.00014 -0.92334 D33 1.08747 0.00000 0.00000 0.00015 0.00015 1.08762 D34 1.22223 0.00001 0.00000 0.00022 0.00022 1.22245 D35 -2.91994 0.00000 0.00000 0.00022 0.00022 -2.91971 D36 -0.90899 0.00000 0.00000 0.00023 0.00023 -0.90876 D37 0.00135 0.00000 0.00000 -0.00023 -0.00023 0.00112 D38 -1.79172 0.00000 0.00000 0.00009 0.00009 -1.79163 D39 1.81260 -0.00002 0.00000 -0.00026 -0.00026 1.81234 D40 -1.80938 -0.00001 0.00000 -0.00055 -0.00055 -1.80993 D41 2.68074 -0.00001 0.00000 -0.00023 -0.00023 2.68051 D42 0.00188 -0.00002 0.00000 -0.00058 -0.00058 0.00130 D43 1.79390 -0.00001 0.00000 -0.00021 -0.00021 1.79369 D44 0.00083 -0.00001 0.00000 0.00011 0.00011 0.00095 D45 -2.67803 -0.00002 0.00000 -0.00024 -0.00024 -2.67827 D46 1.17773 -0.00001 0.00000 0.00012 0.00012 1.17785 D47 -2.40535 -0.00001 0.00000 -0.00021 -0.00021 -2.40556 D48 -2.41998 -0.00001 0.00000 -0.00044 -0.00044 -2.42042 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.828206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 1.3398 1.5098 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2092 6.212 1.5374 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0708 1.0873 1.102 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0743 1.0859 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 1.4715 1.337 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0745 1.0896 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3701 1.3398 1.5098 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0745 1.0896 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2097 6.7396 1.5374 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.0743 1.0859 1.102 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0707 1.0873 1.099 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3759 1.3259 1.5352 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0708 1.0983 1.097 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0738 1.0983 1.099 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0738 1.0983 1.097 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0708 1.0983 1.099 -DE/DX = 0.0 ! ! R17 R(7,13) 3.7825 4.6976 3.8795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.6237 137.9837 112.0266 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8173 122.5347 109.4364 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.9626 121.1845 109.6859 -DE/DX = 0.0 ! ! A4 A(6,1,7) 85.8732 45.8071 110.0246 -DE/DX = 0.0 ! ! A5 A(6,1,8) 103.4252 85.2504 110.089 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6606 116.2808 105.3623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4677 127.2558 123.552 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.919 117.8912 116.9741 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.2771 114.853 119.4735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.4675 127.2558 123.5519 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.2736 114.853 119.4735 -DE/DX = 0.0 ! ! A12 A(4,3,10) 118.9146 117.8912 116.9742 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.5828 109.7265 112.0263 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.9587 121.1845 109.4365 -DE/DX = 0.0 ! ! A15 A(3,4,12) 120.821 122.5347 109.6861 -DE/DX = 0.0 ! ! A16 A(5,4,11) 103.4293 119.6096 110.0245 -DE/DX = 0.0 ! ! A17 A(5,4,12) 85.9452 32.7898 110.089 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.6485 116.2808 105.3624 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1376 114.7064 110.9694 -DE/DX = 0.0 ! ! A20 A(4,5,13) 91.7559 31.7724 110.1847 -DE/DX = 0.0 ! ! A21 A(4,5,14) 91.0133 113.4723 109.1514 -DE/DX = 0.0 ! ! A22 A(6,5,13) 119.9805 122.7159 110.6632 -DE/DX = 0.0 ! ! A23 A(6,5,14) 119.7549 122.718 109.0434 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.1674 114.5661 106.7168 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.1443 80.2761 110.9696 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.0397 140.2234 110.1847 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.7758 54.1301 109.1515 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7396 122.7159 110.6632 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.9815 122.718 109.0433 -DE/DX = 0.0 ! ! A30 A(15,6,16) 115.1581 114.5661 106.7167 -DE/DX = 0.0 ! ! A31 A(1,7,13) 72.9322 130.3086 61.3857 -DE/DX = 0.0 ! ! A32 A(5,13,7) 31.6868 119.3694 25.5428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.785 -58.1825 -13.8591 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 107.7879 121.8175 165.9107 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.3444 0.0001 108.4487 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -160.0827 180.0 -71.7815 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -171.8756 -179.9999 -136.4248 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -5.3027 0.0 43.345 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 50.4851 43.3305 44.1181 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 172.591 173.9647 167.0419 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -72.1979 -99.8601 -76.0804 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -70.1485 -49.0478 -77.8539 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 51.9573 81.5864 45.0699 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 167.1684 167.7616 161.9476 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 175.467 176.4899 166.4545 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -62.4272 -52.876 -70.6217 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 52.784 33.2992 46.2561 -DE/DX = 0.0 ! ! D16 D(2,1,7,13) -68.7002 -99.5032 -99.5106 -DE/DX = 0.0 ! ! D17 D(8,1,7,13) 135.2658 80.4968 142.6234 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) -0.0064 0.0001 -1.6434 -DE/DX = 0.0 ! ! D19 D(1,2,3,10) 166.609 -179.9999 178.5923 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) -166.6626 -179.9998 178.5923 -DE/DX = 0.0 ! ! D21 D(9,2,3,10) -0.0471 0.0002 -1.172 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 58.803 33.8423 -13.8607 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 171.8677 -179.9999 108.4468 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -33.388 0.0 -136.4264 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -107.7291 -146.1577 165.909 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 5.3356 0.0 -71.7834 -DE/DX = 0.0 ! ! D27 D(10,3,4,12) 160.0799 180.0 43.3433 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.6215 -29.2033 44.1196 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 72.0501 83.5671 167.0433 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -172.7313 -177.2442 -76.0789 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -175.583 -175.9735 -77.8523 -DE/DX = 0.0 ! ! D32 D(11,4,5,13) -52.9114 -63.203 45.0715 -DE/DX = 0.0 ! ! D33 D(11,4,5,14) 62.3072 35.9857 161.9493 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 70.0284 90.6893 166.4561 -DE/DX = 0.0 ! ! D35 D(12,4,5,13) -167.3 -156.5403 -70.6202 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) -52.0814 -57.3516 46.2576 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 0.0775 -0.0005 -60.478 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -102.6578 -144.7553 176.8748 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 103.8546 35.2451 59.7847 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -103.6697 -35.2441 176.8749 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 153.595 -179.9988 54.2277 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) 0.1075 0.0016 -62.8624 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 102.7829 144.7546 59.7846 -DE/DX = 0.0 ! ! D44 D(14,5,6,15) 0.0476 -0.0002 -62.8625 -DE/DX = 0.0 ! ! D45 D(14,5,6,16) -153.44 -179.9998 -179.9526 -DE/DX = 0.0 ! ! D46 D(6,5,13,7) 67.479 59.6598 -41.6819 -DE/DX = 0.0 ! ! D47 D(14,5,13,7) -137.8166 -120.339 76.832 -DE/DX = 0.0 ! ! D48 D(1,7,13,5) -138.6547 -115.451 68.9393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522999 -0.446946 -0.400994 2 6 0 0.762793 0.684773 -0.265553 3 6 0 -0.628689 0.623293 -0.198638 4 6 0 -1.295841 -0.571502 -0.265572 5 6 0 -0.438697 -1.655484 1.458733 6 6 0 0.934270 -1.595827 1.391798 7 1 0 1.163432 -1.285496 -0.961483 8 1 0 2.592526 -0.387822 -0.319242 9 1 0 1.245327 1.605287 0.007010 10 1 0 -1.161917 1.498716 0.123523 11 1 0 -2.353654 -0.606337 -0.081376 12 1 0 -0.919661 -1.377226 -0.862058 13 1 0 -0.967972 -1.035883 2.153392 14 1 0 -0.947684 -2.555815 1.170092 15 1 0 1.488526 -2.449827 1.050545 16 1 0 1.473003 -0.931088 2.035586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370053 0.000000 3 C 2.411663 1.394446 0.000000 4 C 2.824839 2.411680 1.370076 0.000000 5 C 2.960980 3.145400 2.824146 2.209737 0.000000 6 C 2.209215 2.824420 3.145921 2.961336 1.375892 7 H 1.070794 2.127625 2.727106 2.653697 2.925946 8 H 1.074275 2.121619 3.378332 3.893073 3.735837 9 H 2.110742 1.074466 2.125686 3.357119 3.946652 10 H 3.357007 2.125651 1.074470 2.110719 3.500687 11 H 3.893070 3.378331 2.121613 1.074294 2.672022 12 H 2.654164 2.727326 2.127643 1.070747 2.386383 13 H 3.616168 3.436204 2.898279 2.484861 1.070789 14 H 3.608312 3.935507 3.475904 2.473831 1.073768 15 H 2.473800 3.476280 3.935368 3.607349 2.124097 16 H 2.484717 2.900111 3.438744 3.618166 2.124172 6 7 8 9 10 6 C 0.000000 7 H 2.384692 0.000000 8 H 2.671469 1.805713 0.000000 9 H 3.501645 3.049805 2.427729 0.000000 10 H 3.946988 3.786334 4.225033 2.412417 0.000000 11 H 3.736278 3.688596 4.956715 4.225133 2.427647 12 H 2.926554 2.087481 3.689041 3.786533 3.049771 13 H 2.124168 3.782544 4.383041 4.059732 3.253026 14 H 2.124261 3.257935 4.410374 4.845289 4.192902 15 H 1.073765 2.347256 2.710535 4.194289 4.845122 16 H 1.070782 3.033787 2.663397 3.255788 4.062355 11 12 13 14 15 11 H 0.000000 12 H 1.805566 0.000000 13 H 2.664360 3.035093 0.000000 14 H 2.709869 2.349360 1.810382 0.000000 15 H 4.409313 3.256975 3.041363 2.441443 0.000000 16 H 4.385236 3.784207 2.446062 3.041142 1.810281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426466 1.412799 0.493764 2 6 0 1.293215 0.698341 -0.290673 3 6 0 1.294566 -0.696104 -0.290487 4 6 0 0.429274 -1.412038 0.494252 5 6 0 -1.528943 -0.689245 -0.230935 6 6 0 -1.530524 0.686646 -0.229785 7 1 0 0.122202 1.043754 1.451798 8 1 0 0.354428 2.478652 0.380472 9 1 0 1.828461 1.207769 -1.070718 10 1 0 1.830176 -1.204647 -1.070867 11 1 0 0.359242 -2.478060 0.381111 12 1 0 0.124921 -1.043725 1.452486 13 1 0 -1.421764 -1.223431 -1.152752 14 1 0 -2.036724 -1.223382 0.549984 15 1 0 -2.038956 1.218058 0.552563 16 1 0 -1.426305 1.222626 -1.150891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457110 3.6238540 2.3544999 ********************************************************************** 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 -- -11.17188 -11.17140 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01490 -0.97890 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56497 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17293 0.26626 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33555 0.35654 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43801 0.44672 0.49570 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66364 0.83947 0.88183 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00717 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08577 1.08640 1.10661 1.12710 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31988 1.32445 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38084 1.39955 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47230 1.52605 1.57269 1.63109 1.67557 Alpha virt. eigenvalues -- 1.78626 1.88035 1.92912 2.21318 2.29876 Alpha virt. eigenvalues -- 2.77305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308041 0.464752 -0.101929 -0.029702 -0.016176 0.057205 2 C 0.464752 5.237817 0.426788 -0.101946 -0.023504 -0.028668 3 C -0.101929 0.426788 5.237659 0.464798 -0.028684 -0.023471 4 C -0.029702 -0.101946 0.464798 5.307946 0.057301 -0.016145 5 C -0.016176 -0.023504 -0.028684 0.057301 5.343402 0.439373 6 C 0.057205 -0.028668 -0.023471 -0.016145 0.439373 5.343701 7 H 0.400333 -0.053655 0.000365 -0.000046 -0.004683 -0.018199 8 H 0.391032 -0.046098 0.003348 0.000195 0.000408 -0.005144 9 H -0.038984 0.406083 -0.038906 0.002420 -0.000030 0.000678 10 H 0.002420 -0.038925 0.406081 -0.038994 0.000680 -0.000030 11 H 0.000195 0.003349 -0.046104 0.391031 -0.005134 0.000407 12 H -0.000049 0.000356 -0.053651 0.400298 -0.018117 -0.004673 13 H 0.000841 0.000720 -0.003430 -0.010060 0.396605 -0.046142 14 H 0.001091 0.000116 0.000488 -0.010770 0.392413 -0.049503 15 H -0.010776 0.000495 0.000116 0.001088 -0.049525 0.392391 16 H -0.010068 -0.003436 0.000714 0.000842 -0.046128 0.396630 7 8 9 10 11 12 1 C 0.400333 0.391032 -0.038984 0.002420 0.000195 -0.000049 2 C -0.053655 -0.046098 0.406083 -0.038925 0.003349 0.000356 3 C 0.000365 0.003348 -0.038906 0.406081 -0.046104 -0.053651 4 C -0.000046 0.000195 0.002420 -0.038994 0.391031 0.400298 5 C -0.004683 0.000408 -0.000030 0.000680 -0.005134 -0.018117 6 C -0.018199 -0.005144 0.000678 -0.000030 0.000407 -0.004673 7 H 0.464852 -0.024158 0.001902 0.000042 -0.000035 0.004266 8 H -0.024158 0.470296 -0.002543 -0.000044 -0.000001 -0.000035 9 H 0.001902 -0.002543 0.451146 -0.001633 -0.000044 0.000042 10 H 0.000042 -0.000044 -0.001633 0.451190 -0.002547 0.001904 11 H -0.000035 -0.000001 -0.000044 -0.002547 0.470345 -0.024180 12 H 0.004266 -0.000035 0.000042 0.001904 -0.024180 0.464892 13 H 0.000012 -0.000011 0.000006 0.000068 -0.000222 0.000591 14 H 0.000159 -0.000009 0.000001 -0.000007 -0.000034 -0.001608 15 H -0.001612 -0.000034 -0.000006 0.000001 -0.000009 0.000161 16 H 0.000590 -0.000223 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.000841 0.001091 -0.010776 -0.010068 2 C 0.000720 0.000116 0.000495 -0.003436 3 C -0.003430 0.000488 0.000116 0.000714 4 C -0.010060 -0.010770 0.001088 0.000842 5 C 0.396605 0.392413 -0.049525 -0.046128 6 C -0.046142 -0.049503 0.392391 0.396630 7 H 0.000012 0.000159 -0.001612 0.000590 8 H -0.000011 -0.000009 -0.000034 -0.000223 9 H 0.000006 0.000001 -0.000006 0.000067 10 H 0.000068 -0.000007 0.000001 0.000006 11 H -0.000222 -0.000034 -0.000009 -0.000011 12 H 0.000591 -0.001608 0.000161 0.000012 13 H 0.461745 -0.024571 0.002166 -0.002517 14 H -0.024571 0.478546 -0.002417 0.002162 15 H 0.002166 -0.002417 0.478690 -0.024589 16 H -0.002517 0.002162 -0.024589 0.461706 Mulliken charges: 1 1 C -0.418225 2 C -0.244242 3 C -0.244181 4 C -0.418255 5 C -0.438200 6 C -0.438410 7 H 0.229867 8 H 0.213020 9 H 0.219802 10 H 0.219789 11 H 0.212995 12 H 0.229793 13 H 0.224201 14 H 0.213942 15 H 0.213861 16 H 0.224243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024662 2 C -0.024440 3 C -0.024392 4 C 0.024533 5 C -0.000057 6 C -0.000307 Electronic spatial extent (au): = 597.2466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5726 Y= -0.0007 Z= 0.0642 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4358 YY= -35.8800 ZZ= -37.4494 XY= -0.0062 XZ= -3.1311 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8474 YY= 2.7084 ZZ= 1.1390 XY= -0.0062 XZ= -3.1311 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= -0.0035 ZZZ= 0.4225 XYY= -1.5836 XXY= 0.0036 XXZ= -2.4934 XZZ= -1.1432 YZZ= -0.0028 YYZ= -1.1574 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1820 YYYY= -301.8525 ZZZZ= -99.5471 XXXY= -0.0214 XXXZ= -20.6194 YYYX= -0.0245 YYYZ= -0.0276 ZZZX= -4.3650 ZZZY= -0.0022 XXYY= -119.1887 XXZZ= -80.2058 YYZZ= -69.6665 XXYZ= -0.0175 YYXZ= -5.4930 ZZXY= -0.0102 N-N= 2.275531738838D+02 E-N=-9.934065489521D+02 KE= 2.311839318432D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RHF|3-21G|C6H10|AMS111|29-Nov-201 3|0||# opt=(calcfc,qst3,noeigen) freq hf/3-21g geom=connectivity||Cisb utadiene DA TS QST3||0,1|C,1.5229988188,-0.4469463967,-0.4009943814|C, 0.7627926214,0.68477289,-0.2655530528|C,-0.6286890957,0.6232927231,-0. 1986379677|C,-1.295841479,-0.5715020509,-0.2655718812|C,-0.4386973229, -1.6554839951,1.4587327459|C,0.9342701936,-1.5958265252,1.3917979462|H ,1.1634324139,-1.2854955494,-0.9614834853|H,2.592525962,-0.3878219039, -0.3192417488|H,1.245326771,1.6052870147,0.0070103685|H,-1.1619167839, 1.4987162312,0.123523374|H,-2.3536536537,-0.6063369502,-0.0813764931|H ,-0.9196609135,-1.3772257577,-0.8620584769|H,-0.9679720577,-1.03588330 25,2.1533922022|H,-0.9476842056,-2.5558151393,1.1700916716|H,1.4885257 058,-2.4498273511,1.05054475|H,1.4730026054,-0.931087777,2.0355859688| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032084|RMSD=7.179e-009|RM SF=2.606e-005|Dipole=0.0140992,-0.1942722,0.1159526|Quadrupole=1.98993 62,0.7497668,-2.739703,0.1716042,-0.3343688,2.3959962|PG=C01 [X(C6H10) ]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 13 minutes 3.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:06:44 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=2,116=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" ----------------------- Cisbutadiene DA TS QST3 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5229988188,-0.4469463967,-0.4009943814 C,0,0.7627926214,0.68477289,-0.2655530528 C,0,-0.6286890957,0.6232927231,-0.1986379677 C,0,-1.295841479,-0.5715020509,-0.2655718812 C,0,-0.4386973229,-1.6554839951,1.4587327459 C,0,0.9342701936,-1.5958265252,1.3917979462 H,0,1.1634324139,-1.2854955494,-0.9614834853 H,0,2.592525962,-0.3878219039,-0.3192417488 H,0,1.245326771,1.6052870147,0.0070103685 H,0,-1.1619167839,1.4987162312,0.123523374 H,0,-2.3536536537,-0.6063369502,-0.0813764931 H,0,-0.9196609135,-1.3772257577,-0.8620584769 H,0,-0.9679720577,-1.0358833025,2.1533922022 H,0,-0.9476842056,-2.5558151393,1.1700916716 H,0,1.4885257058,-2.4498273511,1.05054475 H,0,1.4730026054,-0.931087777,2.0355859688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2092 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2097 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0707 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(7,13) 3.7825 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.6237 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8173 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.9626 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 85.8732 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 103.4252 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6606 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4677 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 118.919 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.2771 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.4675 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.2736 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 118.9146 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 101.5828 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.9587 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 120.821 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 103.4293 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 85.9452 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 114.6485 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.1376 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 91.7559 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 91.0133 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 119.9805 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 119.7549 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.1674 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.1443 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.0397 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.7758 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.7396 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.9815 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 115.1581 calculate D2E/DX2 analytically ! ! A31 A(1,7,13) 72.9322 calculate D2E/DX2 analytically ! ! A32 A(5,13,7) 31.6868 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.785 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 107.7879 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 33.3444 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -160.0827 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -171.8756 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -5.3027 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 50.4851 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 172.591 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -72.1979 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -70.1485 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 51.9573 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 167.1684 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 175.467 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -62.4272 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 52.784 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,13) -68.7002 calculate D2E/DX2 analytically ! ! D17 D(8,1,7,13) 135.2658 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,4) -0.0064 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,10) 166.609 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,4) -166.6626 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,10) -0.0471 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 58.803 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 171.8677 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -33.388 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -107.7291 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 5.3356 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,12) 160.0799 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.6215 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,13) 72.0501 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,14) -172.7313 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -175.583 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,13) -52.9114 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,14) 62.3072 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) 70.0284 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,13) -167.3 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,14) -52.0814 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 0.0775 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -102.6578 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 103.8546 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) -103.6697 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,15) 153.595 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,16) 0.1075 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) 102.7829 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,15) 0.0476 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,16) -153.44 calculate D2E/DX2 analytically ! ! D46 D(6,5,13,7) 67.479 calculate D2E/DX2 analytically ! ! D47 D(14,5,13,7) -137.8166 calculate D2E/DX2 analytically ! ! D48 D(1,7,13,5) -138.6547 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 1.522999 -0.446946 -0.400994 2 6 0 0.762793 0.684773 -0.265553 3 6 0 -0.628689 0.623293 -0.198638 4 6 0 -1.295841 -0.571502 -0.265572 5 6 0 -0.438697 -1.655484 1.458733 6 6 0 0.934270 -1.595827 1.391798 7 1 0 1.163432 -1.285496 -0.961483 8 1 0 2.592526 -0.387822 -0.319242 9 1 0 1.245327 1.605287 0.007010 10 1 0 -1.161917 1.498716 0.123523 11 1 0 -2.353654 -0.606337 -0.081376 12 1 0 -0.919661 -1.377226 -0.862058 13 1 0 -0.967972 -1.035883 2.153392 14 1 0 -0.947684 -2.555815 1.170092 15 1 0 1.488526 -2.449827 1.050545 16 1 0 1.473003 -0.931088 2.035586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370053 0.000000 3 C 2.411663 1.394446 0.000000 4 C 2.824839 2.411680 1.370076 0.000000 5 C 2.960980 3.145400 2.824146 2.209737 0.000000 6 C 2.209215 2.824420 3.145921 2.961336 1.375892 7 H 1.070794 2.127625 2.727106 2.653697 2.925946 8 H 1.074275 2.121619 3.378332 3.893073 3.735837 9 H 2.110742 1.074466 2.125686 3.357119 3.946652 10 H 3.357007 2.125651 1.074470 2.110719 3.500687 11 H 3.893070 3.378331 2.121613 1.074294 2.672022 12 H 2.654164 2.727326 2.127643 1.070747 2.386383 13 H 3.616168 3.436204 2.898279 2.484861 1.070789 14 H 3.608312 3.935507 3.475904 2.473831 1.073768 15 H 2.473800 3.476280 3.935368 3.607349 2.124097 16 H 2.484717 2.900111 3.438744 3.618166 2.124172 6 7 8 9 10 6 C 0.000000 7 H 2.384692 0.000000 8 H 2.671469 1.805713 0.000000 9 H 3.501645 3.049805 2.427729 0.000000 10 H 3.946988 3.786334 4.225033 2.412417 0.000000 11 H 3.736278 3.688596 4.956715 4.225133 2.427647 12 H 2.926554 2.087481 3.689041 3.786533 3.049771 13 H 2.124168 3.782544 4.383041 4.059732 3.253026 14 H 2.124261 3.257935 4.410374 4.845289 4.192902 15 H 1.073765 2.347256 2.710535 4.194289 4.845122 16 H 1.070782 3.033787 2.663397 3.255788 4.062355 11 12 13 14 15 11 H 0.000000 12 H 1.805566 0.000000 13 H 2.664360 3.035093 0.000000 14 H 2.709869 2.349360 1.810382 0.000000 15 H 4.409313 3.256975 3.041363 2.441443 0.000000 16 H 4.385236 3.784207 2.446062 3.041142 1.810281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426466 1.412799 0.493764 2 6 0 1.293215 0.698341 -0.290673 3 6 0 1.294566 -0.696104 -0.290487 4 6 0 0.429274 -1.412038 0.494252 5 6 0 -1.528943 -0.689245 -0.230935 6 6 0 -1.530524 0.686646 -0.229785 7 1 0 0.122202 1.043754 1.451798 8 1 0 0.354428 2.478652 0.380472 9 1 0 1.828461 1.207769 -1.070718 10 1 0 1.830176 -1.204647 -1.070867 11 1 0 0.359242 -2.478060 0.381111 12 1 0 0.124921 -1.043725 1.452486 13 1 0 -1.421764 -1.223431 -1.152752 14 1 0 -2.036724 -1.223382 0.549984 15 1 0 -2.038956 1.218058 0.552563 16 1 0 -1.426305 1.222626 -1.150891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457110 3.6238540 2.3544999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.5531738838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\CisButadiene\ams_cisbutdats_am1_qst3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208398 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0018 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 canonical form, NReq=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.74D-09 1.34D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.06D-10 2.70D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.51D-12 4.61D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.26D-14 5.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 32 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= 1.60D+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 canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 6.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17188 -11.17140 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09751 -1.01490 -0.97890 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56497 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17293 0.26626 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33555 0.35654 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43801 0.44672 0.49570 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66364 0.83947 0.88183 0.92842 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00717 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08577 1.08640 1.10661 1.12710 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31988 1.32445 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38084 1.39955 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47230 1.52605 1.57269 1.63109 1.67557 Alpha virt. eigenvalues -- 1.78626 1.88035 1.92912 2.21318 2.29876 Alpha virt. eigenvalues -- 2.77305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308041 0.464752 -0.101929 -0.029702 -0.016176 0.057205 2 C 0.464752 5.237817 0.426788 -0.101946 -0.023504 -0.028668 3 C -0.101929 0.426788 5.237659 0.464798 -0.028684 -0.023471 4 C -0.029702 -0.101946 0.464798 5.307946 0.057301 -0.016145 5 C -0.016176 -0.023504 -0.028684 0.057301 5.343402 0.439373 6 C 0.057205 -0.028668 -0.023471 -0.016145 0.439373 5.343701 7 H 0.400333 -0.053655 0.000365 -0.000046 -0.004683 -0.018199 8 H 0.391032 -0.046098 0.003348 0.000195 0.000408 -0.005144 9 H -0.038984 0.406083 -0.038906 0.002420 -0.000030 0.000678 10 H 0.002420 -0.038925 0.406081 -0.038994 0.000680 -0.000030 11 H 0.000195 0.003349 -0.046104 0.391031 -0.005134 0.000407 12 H -0.000049 0.000356 -0.053651 0.400298 -0.018117 -0.004673 13 H 0.000841 0.000720 -0.003430 -0.010060 0.396605 -0.046142 14 H 0.001091 0.000116 0.000488 -0.010770 0.392413 -0.049503 15 H -0.010776 0.000495 0.000116 0.001088 -0.049525 0.392391 16 H -0.010068 -0.003436 0.000714 0.000842 -0.046128 0.396630 7 8 9 10 11 12 1 C 0.400333 0.391032 -0.038984 0.002420 0.000195 -0.000049 2 C -0.053655 -0.046098 0.406083 -0.038925 0.003349 0.000356 3 C 0.000365 0.003348 -0.038906 0.406081 -0.046104 -0.053651 4 C -0.000046 0.000195 0.002420 -0.038994 0.391031 0.400298 5 C -0.004683 0.000408 -0.000030 0.000680 -0.005134 -0.018117 6 C -0.018199 -0.005144 0.000678 -0.000030 0.000407 -0.004673 7 H 0.464852 -0.024158 0.001902 0.000042 -0.000035 0.004266 8 H -0.024158 0.470296 -0.002543 -0.000044 -0.000001 -0.000035 9 H 0.001902 -0.002543 0.451146 -0.001633 -0.000044 0.000042 10 H 0.000042 -0.000044 -0.001633 0.451190 -0.002547 0.001904 11 H -0.000035 -0.000001 -0.000044 -0.002547 0.470345 -0.024180 12 H 0.004266 -0.000035 0.000042 0.001904 -0.024180 0.464892 13 H 0.000012 -0.000011 0.000006 0.000068 -0.000222 0.000591 14 H 0.000159 -0.000009 0.000001 -0.000007 -0.000034 -0.001608 15 H -0.001612 -0.000034 -0.000006 0.000001 -0.000009 0.000161 16 H 0.000590 -0.000223 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.000841 0.001091 -0.010776 -0.010068 2 C 0.000720 0.000116 0.000495 -0.003436 3 C -0.003430 0.000488 0.000116 0.000714 4 C -0.010060 -0.010770 0.001088 0.000842 5 C 0.396605 0.392413 -0.049525 -0.046128 6 C -0.046142 -0.049503 0.392391 0.396630 7 H 0.000012 0.000159 -0.001612 0.000590 8 H -0.000011 -0.000009 -0.000034 -0.000223 9 H 0.000006 0.000001 -0.000006 0.000067 10 H 0.000068 -0.000007 0.000001 0.000006 11 H -0.000222 -0.000034 -0.000009 -0.000011 12 H 0.000591 -0.001608 0.000161 0.000012 13 H 0.461745 -0.024571 0.002166 -0.002517 14 H -0.024571 0.478546 -0.002417 0.002162 15 H 0.002166 -0.002417 0.478690 -0.024589 16 H -0.002517 0.002162 -0.024589 0.461706 Mulliken charges: 1 1 C -0.418225 2 C -0.244242 3 C -0.244181 4 C -0.418255 5 C -0.438200 6 C -0.438410 7 H 0.229867 8 H 0.213020 9 H 0.219802 10 H 0.219789 11 H 0.212995 12 H 0.229793 13 H 0.224201 14 H 0.213942 15 H 0.213861 16 H 0.224243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024662 2 C -0.024440 3 C -0.024392 4 C 0.024533 5 C -0.000057 6 C -0.000307 APT charges: 1 1 C 0.065767 2 C -0.109204 3 C -0.109089 4 C 0.065707 5 C -0.047986 6 C -0.047996 7 H 0.012567 8 H 0.016426 9 H 0.029499 10 H 0.029497 11 H 0.016359 12 H 0.012539 13 H 0.009055 14 H 0.023962 15 H 0.023764 16 H 0.009133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094761 2 C -0.079705 3 C -0.079592 4 C 0.094605 5 C -0.014969 6 C -0.015099 Electronic spatial extent (au): = 597.2466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5726 Y= -0.0007 Z= 0.0642 Tot= 0.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4358 YY= -35.8800 ZZ= -37.4494 XY= -0.0062 XZ= -3.1311 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8474 YY= 2.7084 ZZ= 1.1390 XY= -0.0062 XZ= -3.1311 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= -0.0035 ZZZ= 0.4225 XYY= -1.5836 XXY= 0.0036 XXZ= -2.4934 XZZ= -1.1432 YZZ= -0.0028 YYZ= -1.1574 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1820 YYYY= -301.8525 ZZZZ= -99.5471 XXXY= -0.0214 XXXZ= -20.6194 YYYX= -0.0245 YYYZ= -0.0276 ZZZX= -4.3650 ZZZY= -0.0022 XXYY= -119.1887 XXZZ= -80.2058 YYZZ= -69.6665 XXYZ= -0.0175 YYXZ= -5.4930 ZZXY= -0.0102 N-N= 2.275531738838D+02 E-N=-9.934065488789D+02 KE= 2.311839318181D+02 Exact polarizability: 65.879 -0.013 73.834 -7.841 -0.008 45.329 Approx polarizability: 63.476 -0.014 72.910 -9.110 -0.007 42.208 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.6691 -2.7617 -0.0003 -0.0002 -0.0002 2.6910 Low frequencies --- 4.2664 166.4760 284.3619 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8795711 2.3432376 1.2185461 Diagonal vibrational hyperpolarizability: -62.7964307 0.0368771 4.2471660 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 -- -818.6691 166.4760 284.3619 Red. masses -- 7.0057 2.0103 4.4042 Frc consts -- 2.7664 0.0328 0.2098 IR Inten -- 9.2835 0.6924 1.1443 Raman Activ -- 185.7928 0.1519 5.9151 Depolar (P) -- 0.4423 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 4 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 5 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 6 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 7 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 8 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 9 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.12 10 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 11 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 12 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 14 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 15 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.10 16 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 4 5 6 A A A Frequencies -- 324.4751 426.9991 476.4096 Red. masses -- 2.7557 2.5593 2.6374 Frc consts -- 0.1709 0.2749 0.3527 IR Inten -- 0.5633 0.2507 2.9872 Raman Activ -- 10.2448 8.2689 7.0956 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 -0.04 -0.03 -0.03 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 -0.05 0.07 3 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 -0.05 -0.07 4 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 0.04 -0.03 0.03 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 0.08 0.06 6 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 0.08 -0.06 7 1 -0.13 0.14 -0.15 0.00 0.47 0.06 -0.30 -0.06 -0.13 8 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 0.14 -0.01 0.05 9 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 0.21 -0.02 0.21 10 1 0.37 0.03 0.22 -0.16 0.12 -0.07 -0.21 -0.02 -0.21 11 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 -0.14 -0.01 -0.05 12 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 0.30 -0.05 0.13 13 1 -0.27 0.00 0.05 0.09 0.01 0.01 0.33 0.07 0.09 14 1 0.00 0.00 0.15 0.05 0.01 -0.01 0.29 0.01 0.05 15 1 0.00 0.00 0.15 0.05 -0.01 -0.01 -0.29 0.01 -0.05 16 1 -0.26 0.00 0.05 0.09 -0.01 0.01 -0.33 0.06 -0.09 7 8 9 A A A Frequencies -- 567.4932 668.8291 730.6695 Red. masses -- 2.6448 2.0080 1.1031 Frc consts -- 0.5018 0.5292 0.3470 IR Inten -- 0.5530 0.2289 4.0969 Raman Activ -- 6.5018 1.1970 15.1430 Depolar (P) -- 0.7500 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 5 6 -0.12 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 6 6 0.12 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 7 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 8 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 9 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 10 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 11 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 12 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 13 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 15 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 16 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5850 867.7591 896.3849 Red. masses -- 1.2068 1.2977 1.4425 Frc consts -- 0.4433 0.5758 0.6829 IR Inten -- 45.8256 0.7187 1.1298 Raman Activ -- 9.6609 107.6141 4.5553 Depolar (P) -- 0.6666 0.2147 0.7495 Depolar (U) -- 0.7999 0.3535 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.02 0.02 0.05 0.02 -0.04 0.02 2 6 0.06 0.01 0.04 0.04 -0.04 -0.01 0.11 0.03 0.05 3 6 0.06 -0.01 0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 4 6 -0.01 0.05 0.00 0.02 -0.02 0.05 -0.01 -0.04 -0.02 5 6 -0.01 0.01 -0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 6 6 -0.01 -0.01 -0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 7 1 0.14 0.09 0.11 0.32 0.17 0.21 0.29 0.13 0.18 8 1 -0.36 -0.11 -0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 9 1 -0.37 -0.04 -0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 10 1 -0.37 0.04 -0.28 -0.04 0.04 -0.07 0.09 -0.01 0.12 11 1 -0.36 0.11 -0.29 0.24 -0.04 0.03 0.44 -0.11 0.32 12 1 0.14 -0.09 0.11 0.32 -0.17 0.21 -0.29 0.12 -0.18 13 1 0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 14 1 0.06 -0.01 0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 15 1 0.06 0.01 0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.06 16 1 0.02 0.00 0.00 -0.38 0.06 -0.09 0.00 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.5649 1045.2237 1090.2931 Red. masses -- 1.0262 1.7380 1.2144 Frc consts -- 0.5648 1.1187 0.8506 IR Inten -- 0.4569 16.8600 18.7957 Raman Activ -- 7.3547 11.3028 6.4945 Depolar (P) -- 0.6258 0.0496 0.1018 Depolar (U) -- 0.7698 0.0945 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 5 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 6 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 7 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 8 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.39 0.03 0.18 9 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 10 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 11 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 12 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 13 1 0.10 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 15 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.08 -0.03 -0.02 16 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1097.9163 1115.8846 1145.9015 Red. masses -- 1.1649 1.1513 1.2008 Frc consts -- 0.8273 0.8447 0.9290 IR Inten -- 15.9980 0.6229 12.5563 Raman Activ -- 1.8873 0.4120 0.8683 Depolar (P) -- 0.7496 0.7500 0.7499 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 2 6 -0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 3 6 0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 4 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 5 6 0.05 -0.01 0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 6 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 7 1 -0.30 -0.07 -0.14 0.06 0.00 0.02 0.20 0.09 0.13 8 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 9 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 10 1 0.03 0.04 -0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 11 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 12 1 0.30 -0.07 0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 13 1 -0.12 0.11 -0.06 0.54 0.00 0.12 0.25 -0.01 0.07 14 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 16 1 0.12 0.11 0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.2302 1176.6198 1213.3254 Red. masses -- 1.2898 1.2013 1.4726 Frc consts -- 1.0514 0.9799 1.2772 IR Inten -- 9.7413 50.0711 1.0159 Raman Activ -- 0.8427 1.2086 12.8802 Depolar (P) -- 0.6938 0.5569 0.1320 Depolar (U) -- 0.8192 0.7154 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.07 0.00 0.05 -0.07 0.01 0.04 2 6 0.01 0.02 0.01 0.00 0.01 -0.03 0.07 0.08 -0.05 3 6 -0.01 0.01 -0.03 0.01 -0.02 -0.02 0.07 -0.08 -0.05 4 6 0.08 -0.02 0.05 0.02 0.01 0.02 -0.07 -0.01 0.04 5 6 0.09 -0.01 0.04 0.01 0.02 0.01 -0.02 -0.01 -0.01 6 6 -0.05 -0.02 -0.02 0.07 0.00 0.03 -0.02 0.01 -0.01 7 1 0.18 0.09 0.10 -0.55 -0.01 -0.16 -0.17 0.26 0.11 8 1 0.20 0.00 0.02 -0.23 -0.05 -0.20 0.28 0.04 -0.01 9 1 0.00 0.09 0.04 -0.06 0.12 0.00 -0.17 0.46 0.02 10 1 -0.04 -0.03 -0.02 -0.04 -0.14 0.03 -0.17 -0.46 0.02 11 1 -0.31 0.04 -0.16 -0.02 0.03 -0.12 0.28 -0.04 -0.01 12 1 -0.54 0.07 -0.19 -0.24 -0.06 -0.04 -0.17 -0.26 0.11 13 1 -0.37 0.13 -0.11 -0.19 0.10 -0.06 0.12 -0.06 0.04 14 1 -0.41 0.14 -0.17 -0.13 0.06 -0.06 0.14 -0.06 0.06 15 1 0.17 0.05 0.07 -0.38 -0.14 -0.16 0.14 0.06 0.06 16 1 0.11 0.01 0.02 -0.38 -0.16 -0.12 0.12 0.06 0.05 22 23 24 A A A Frequencies -- 1230.8781 1349.8089 1387.0339 Red. masses -- 1.5184 1.8532 1.5037 Frc consts -- 1.3554 1.9894 1.7044 IR Inten -- 0.4093 0.6847 0.0017 Raman Activ -- 5.5548 41.3967 1.6469 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 0.01 -0.02 -0.02 -0.05 0.05 0.01 -0.06 2 6 -0.01 -0.08 0.03 -0.02 0.05 0.03 -0.04 -0.01 0.06 3 6 0.01 -0.08 -0.03 -0.02 -0.05 0.03 0.04 -0.01 -0.06 4 6 0.04 0.12 -0.01 -0.02 0.02 -0.05 -0.05 0.01 0.06 5 6 0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 -0.10 6 6 -0.01 0.00 -0.01 0.02 -0.17 0.00 -0.03 0.00 0.10 7 1 0.21 -0.18 -0.01 0.32 -0.01 0.07 0.17 -0.21 -0.11 8 1 -0.39 0.12 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 9 1 0.15 -0.34 -0.03 -0.06 0.20 0.11 -0.15 0.24 0.16 10 1 -0.15 -0.34 0.03 -0.06 -0.20 0.11 0.15 0.24 -0.16 11 1 0.39 0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 12 1 -0.21 -0.18 0.01 0.32 0.01 0.07 -0.17 -0.21 0.11 13 1 -0.02 0.01 0.00 -0.05 0.36 -0.09 0.10 -0.36 0.12 14 1 -0.04 0.01 -0.02 -0.11 0.35 0.02 -0.09 0.34 0.07 15 1 0.04 0.01 0.02 -0.11 -0.35 0.02 0.08 0.34 -0.07 16 1 0.02 0.01 0.00 -0.05 -0.36 -0.09 -0.10 -0.36 -0.13 25 26 27 A A A Frequencies -- 1401.3609 1438.5904 1597.4249 Red. masses -- 1.4776 1.5604 1.2301 Frc consts -- 1.7097 1.9026 1.8493 IR Inten -- 0.0237 0.4895 2.9585 Raman Activ -- 4.8272 5.4880 5.3688 Depolar (P) -- 0.7500 0.3057 0.7500 Depolar (U) -- 0.8571 0.4683 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 2 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 3 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 4 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 5 6 -0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 7 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 8 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 9 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 10 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 11 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 12 1 -0.21 -0.21 0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 13 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 14 1 0.17 -0.33 -0.03 -0.07 -0.16 -0.08 0.01 0.00 0.01 15 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1578 1634.0991 1690.4378 Red. masses -- 1.1066 1.8254 1.2486 Frc consts -- 1.7390 2.8719 2.1022 IR Inten -- 2.7764 7.5399 3.7060 Raman Activ -- 4.4743 11.7782 12.2422 Depolar (P) -- 0.7498 0.4582 0.5179 Depolar (U) -- 0.8570 0.6284 0.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 0.18 0.01 -0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 7 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 8 1 0.01 0.00 -0.01 0.26 -0.06 -0.33 -0.13 0.00 0.31 9 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 10 1 0.00 -0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 11 1 0.00 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 12 1 0.01 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 13 1 -0.19 -0.40 0.24 -0.13 -0.14 0.07 -0.17 -0.26 0.18 14 1 -0.01 -0.39 -0.31 -0.05 -0.14 -0.13 -0.02 -0.25 -0.25 15 1 0.01 -0.38 0.30 -0.05 0.16 -0.14 -0.02 0.25 -0.25 16 1 0.19 -0.40 -0.24 -0.14 0.16 0.08 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.7502 1736.2094 3315.6750 Red. masses -- 1.8393 2.0123 1.0594 Frc consts -- 3.2237 3.5740 6.8621 IR Inten -- 2.7526 2.7262 1.9392 Raman Activ -- 16.6192 9.2005 7.5199 Depolar (P) -- 0.7304 0.7500 0.7500 Depolar (U) -- 0.8442 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 2 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 3 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 4 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 7 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 8 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 -0.02 0.29 -0.04 9 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 10 1 -0.07 -0.12 0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 11 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 0.02 0.29 0.04 12 1 0.07 0.38 -0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 14 1 0.04 -0.22 -0.22 0.02 0.00 0.01 -0.21 -0.22 0.34 15 1 0.04 0.22 -0.22 -0.02 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2849 3323.6228 3331.7892 Red. masses -- 1.0708 1.0627 1.0705 Frc consts -- 6.9508 6.9161 7.0012 IR Inten -- 0.8190 11.0847 32.0921 Raman Activ -- 73.4938 76.9722 8.0126 Depolar (P) -- 0.7500 0.5760 0.7498 Depolar (U) -- 0.8571 0.7309 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 5 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.02 0.04 -0.10 -0.13 0.29 -0.11 -0.13 0.31 8 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 9 1 -0.26 -0.24 0.37 -0.13 -0.12 0.19 0.18 0.17 -0.26 10 1 0.26 -0.25 -0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 11 1 0.01 0.22 0.03 -0.04 -0.53 -0.07 0.03 0.46 0.06 12 1 0.02 -0.02 -0.05 -0.10 0.12 0.28 0.11 -0.13 -0.31 13 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 14 1 0.16 0.17 -0.26 0.07 0.07 -0.11 0.07 0.07 -0.11 15 1 -0.16 0.17 0.27 0.06 -0.07 -0.11 -0.07 0.07 0.10 16 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 37 38 39 A A A Frequencies -- 3334.8154 3348.1418 3395.6148 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9808 7.1997 7.5509 IR Inten -- 12.9546 14.2339 0.4391 Raman Activ -- 127.9546 227.5643 57.9567 Depolar (P) -- 0.0864 0.1185 0.7500 Depolar (U) -- 0.1591 0.2119 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.02 2 6 -0.01 0.00 0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.03 0.03 0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 -0.01 5 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 6 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.01 0.02 -0.04 -0.07 -0.09 0.21 0.06 0.06 -0.17 8 1 0.01 -0.13 0.02 -0.01 0.19 -0.02 -0.01 0.14 -0.01 9 1 0.06 0.06 -0.09 0.32 0.30 -0.46 0.02 0.02 -0.02 10 1 0.06 -0.06 -0.09 0.32 -0.30 -0.46 -0.02 0.01 0.02 11 1 0.01 0.13 0.01 -0.01 -0.19 -0.02 0.01 0.14 0.01 12 1 0.01 -0.02 -0.04 -0.07 0.09 0.21 -0.06 0.06 0.16 13 1 -0.05 0.19 0.34 0.00 -0.02 -0.04 0.06 -0.29 -0.49 14 1 0.26 0.27 -0.41 -0.02 -0.02 0.04 0.16 0.18 -0.25 15 1 0.26 -0.27 -0.41 -0.02 0.02 0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.34 0.00 0.02 -0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.4387 3409.1288 3425.5759 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6129 7.6136 7.7086 IR Inten -- 12.6755 4.9618 20.2650 Raman Activ -- 15.8743 79.0043 37.7954 Depolar (P) -- 0.7442 0.7167 0.6927 Depolar (U) -- 0.8533 0.8350 0.8185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.05 0.01 0.04 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.04 0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 5 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 6 6 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.01 0.06 7 1 -0.19 -0.22 0.56 -0.14 -0.16 0.41 0.04 0.05 -0.12 8 1 0.03 -0.41 0.04 0.03 -0.31 0.03 -0.01 0.08 -0.01 9 1 -0.05 -0.04 0.07 -0.05 -0.04 0.06 0.01 0.01 -0.01 10 1 0.03 -0.03 -0.04 -0.06 0.05 0.08 0.01 -0.01 -0.01 11 1 -0.02 -0.29 -0.03 0.03 0.42 0.04 -0.01 -0.08 -0.01 12 1 0.14 -0.16 -0.40 -0.20 0.22 0.58 0.04 -0.05 -0.12 13 1 0.02 -0.10 -0.18 0.01 -0.06 -0.10 0.06 -0.29 -0.48 14 1 0.07 0.08 -0.11 0.02 0.03 -0.03 0.18 0.20 -0.28 15 1 -0.06 0.07 0.10 0.04 -0.05 -0.07 0.18 -0.20 -0.28 16 1 -0.02 -0.08 0.14 0.02 0.09 -0.15 0.06 0.29 -0.48 ------------------- - 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 -- 405.95108 498.01708 766.50723 X 0.99975 -0.00028 -0.02224 Y 0.00028 1.00000 -0.00002 Z 0.02224 0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21336 0.17392 0.11300 Rotational constants (GHZ): 4.44571 3.62385 2.35450 1 imaginary frequencies ignored. Zero-point vibrational energy 398734.7 (Joules/Mol) 95.29989 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.52 409.13 466.85 614.36 685.45 (Kelvin) 816.50 962.29 1051.27 1136.04 1248.51 1289.70 1390.67 1503.84 1568.69 1579.65 1605.51 1648.69 1692.33 1692.89 1745.70 1770.96 1942.07 1995.63 2016.24 2069.81 2298.34 2349.75 2351.10 2432.16 2481.53 2498.01 4770.51 4775.70 4781.95 4793.70 4798.05 4817.22 4885.53 4903.98 4904.97 4928.63 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122929 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.703 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.742 9.199 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.287 Vibration 4 0.789 1.411 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286073D-56 -56.543523 -130.196273 Total V=0 0.204972D+14 13.311695 30.651311 Vib (Bot) 0.694570D-69 -69.158284 -159.242834 Vib (Bot) 1 0.121192D+01 0.083474 0.192206 Vib (Bot) 2 0.674551D+00 -0.170985 -0.393708 Vib (Bot) 3 0.577786D+00 -0.238233 -0.548552 Vib (Bot) 4 0.409008D+00 -0.388269 -0.894021 Vib (Bot) 5 0.352136D+00 -0.453290 -1.043739 Vib (Bot) 6 0.271873D+00 -0.565633 -1.302419 Vib (V=0) 0.497662D+01 0.696934 1.604751 Vib (V=0) 1 0.181101D+01 0.257921 0.593885 Vib (V=0) 2 0.133965D+01 0.126993 0.292412 Vib (V=0) 3 0.126409D+01 0.101779 0.234354 Vib (V=0) 4 0.114598D+01 0.059176 0.136258 Vib (V=0) 5 0.111155D+01 0.045931 0.105760 Vib (V=0) 6 0.106914D+01 0.029033 0.066850 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140917D+06 5.148964 11.855927 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032702 -0.000029725 0.000019762 2 6 -0.000017459 -0.000001378 -0.000012609 3 6 0.000027547 -0.000048240 0.000047371 4 6 -0.000012295 0.000051823 0.000033223 5 6 -0.000060698 0.000032611 -0.000066576 6 6 0.000019947 -0.000018896 0.000015885 7 1 0.000029609 0.000023606 -0.000028796 8 1 0.000008417 -0.000003411 -0.000012331 9 1 0.000000512 -0.000003533 0.000012315 10 1 -0.000003969 0.000007443 -0.000024634 11 1 0.000001814 0.000000406 0.000008212 12 1 0.000027282 -0.000043348 0.000007144 13 1 0.000009887 -0.000018544 0.000029861 14 1 -0.000003014 0.000013149 -0.000019274 15 1 0.000008087 -0.000005886 0.000006797 16 1 -0.000002966 0.000043921 -0.000016351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066576 RMS 0.000026057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062021 RMS 0.000012469 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 --- -0.06725 0.00209 0.01058 0.01283 0.01740 Eigenvalues --- 0.01837 0.02099 0.02294 0.02795 0.02837 Eigenvalues --- 0.03155 0.03191 0.03734 0.03917 0.04084 Eigenvalues --- 0.05325 0.05715 0.06223 0.06363 0.06714 Eigenvalues --- 0.06914 0.07314 0.08559 0.08986 0.14077 Eigenvalues --- 0.14621 0.15038 0.20065 0.33680 0.37981 Eigenvalues --- 0.39047 0.39316 0.39479 0.39603 0.39652 Eigenvalues --- 0.39764 0.39908 0.40560 0.40693 0.50365 Eigenvalues --- 0.50850 0.52621 Eigenvectors required to have negative eigenvalues: R9 R2 D24 D41 D47 1 0.57672 0.54656 0.16294 0.16291 0.16185 D3 D45 R12 D27 D4 1 -0.15743 -0.15356 -0.14881 0.14541 -0.14130 Angle between quadratic step and forces= 66.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065008 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00001 0.00000 -0.00008 -0.00008 2.58895 R2 4.17481 -0.00002 0.00000 0.00066 0.00066 4.17547 R3 2.02351 -0.00002 0.00000 -0.00001 -0.00001 2.02349 R4 2.03009 0.00001 0.00000 0.00003 0.00003 2.03011 R5 2.63512 -0.00002 0.00000 0.00000 0.00000 2.63513 R6 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R7 2.58907 -0.00003 0.00000 -0.00012 -0.00012 2.58895 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.17580 -0.00006 0.00000 -0.00033 -0.00033 4.17547 R10 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R11 2.02342 0.00004 0.00000 0.00008 0.00008 2.02349 R12 2.60006 0.00002 0.00000 -0.00002 -0.00002 2.60004 R13 2.02350 -0.00001 0.00000 0.00001 0.00001 2.02351 R14 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R15 2.02912 0.00001 0.00000 0.00000 0.00000 2.02912 R16 2.02348 0.00002 0.00000 0.00003 0.00003 2.02351 R17 7.14797 0.00002 0.00000 0.00160 0.00160 7.14958 A1 1.77367 -0.00002 0.00000 -0.00050 -0.00050 1.77317 A2 2.10866 0.00000 0.00000 0.00012 0.00012 2.10878 A3 2.09374 0.00001 0.00000 -0.00001 -0.00001 2.09373 A4 1.49877 0.00002 0.00000 0.00058 0.00058 1.49935 A5 1.80511 0.00000 0.00000 0.00006 0.00006 1.80517 A6 2.00121 -0.00001 0.00000 -0.00014 -0.00014 2.00107 A7 2.12001 0.00000 0.00000 0.00007 0.00007 2.12008 A8 2.07553 0.00000 0.00000 -0.00006 -0.00006 2.07547 A9 2.06433 0.00000 0.00000 -0.00006 -0.00006 2.06427 A10 2.12001 0.00001 0.00000 0.00008 0.00008 2.12008 A11 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 A12 2.07545 -0.00001 0.00000 0.00002 0.00002 2.07547 A13 1.77295 0.00000 0.00000 0.00021 0.00021 1.77317 A14 2.09367 0.00000 0.00000 0.00006 0.00006 2.09373 A15 2.10872 0.00000 0.00000 0.00005 0.00005 2.10877 A16 1.80518 0.00000 0.00000 -0.00001 -0.00001 1.80517 A17 1.50003 -0.00002 0.00000 -0.00067 -0.00067 1.49935 A18 2.00099 0.00000 0.00000 0.00007 0.00007 2.00107 A19 1.90481 0.00000 0.00000 0.00008 0.00008 1.90489 A20 1.60144 0.00001 0.00000 0.00009 0.00009 1.60154 A21 1.58848 -0.00001 0.00000 0.00006 0.00006 1.58854 A22 2.09405 -0.00001 0.00000 -0.00008 -0.00008 2.09397 A23 2.09012 0.00001 0.00000 -0.00001 -0.00001 2.09010 A24 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01004 A25 1.90493 0.00000 0.00000 -0.00004 -0.00004 1.90489 A26 1.58894 0.00000 0.00000 -0.00040 -0.00040 1.58854 A27 1.60179 -0.00001 0.00000 -0.00025 -0.00025 1.60154 A28 2.08985 0.00000 0.00000 0.00025 0.00025 2.09010 A29 2.09407 0.00000 0.00000 -0.00010 -0.00010 2.09397 A30 2.00989 0.00000 0.00000 0.00016 0.00016 2.01004 A31 1.27291 -0.00001 0.00000 0.00015 0.00015 1.27306 A32 0.55304 0.00000 0.00000 -0.00061 -0.00061 0.55243 D1 -1.02599 0.00000 0.00000 -0.00021 -0.00021 -1.02620 D2 1.88125 0.00000 0.00000 -0.00042 -0.00042 1.88083 D3 0.58197 0.00001 0.00000 0.00020 0.00020 0.58217 D4 -2.79397 0.00001 0.00000 -0.00001 -0.00001 -2.79398 D5 -2.99979 0.00000 0.00000 0.00007 0.00007 -2.99972 D6 -0.09255 0.00000 0.00000 -0.00014 -0.00014 -0.09269 D7 0.88113 0.00000 0.00000 0.00118 0.00118 0.88232 D8 3.01228 0.00000 0.00000 0.00128 0.00128 3.01356 D9 -1.26009 0.00001 0.00000 0.00141 0.00141 -1.25868 D10 -1.22432 0.00000 0.00000 0.00097 0.00097 -1.22335 D11 0.90683 0.00000 0.00000 0.00107 0.00107 0.90789 D12 2.91764 0.00001 0.00000 0.00120 0.00120 2.91884 D13 3.06248 0.00000 0.00000 0.00098 0.00098 3.06346 D14 -1.08956 0.00000 0.00000 0.00108 0.00108 -1.08848 D15 0.92125 0.00001 0.00000 0.00121 0.00121 0.92246 D16 -1.19905 0.00001 0.00000 -0.00004 -0.00004 -1.19908 D17 2.36083 0.00001 0.00000 0.00006 0.00006 2.36089 D18 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D19 2.90788 0.00002 0.00000 0.00061 0.00061 2.90849 D20 -2.90881 0.00001 0.00000 0.00032 0.00032 -2.90849 D21 -0.00082 0.00002 0.00000 0.00082 0.00082 0.00000 D22 1.02631 0.00000 0.00000 -0.00010 -0.00010 1.02620 D23 2.99966 0.00000 0.00000 0.00006 0.00006 2.99972 D24 -0.58273 0.00003 0.00000 0.00056 0.00056 -0.58217 D25 -1.88023 -0.00001 0.00000 -0.00060 -0.00060 -1.88083 D26 0.09312 -0.00001 0.00000 -0.00043 -0.00043 0.09269 D27 2.79392 0.00002 0.00000 0.00006 0.00006 2.79398 D28 -0.88351 0.00001 0.00000 0.00120 0.00120 -0.88231 D29 1.25751 0.00000 0.00000 0.00117 0.00117 1.25868 D30 -3.01473 0.00000 0.00000 0.00117 0.00117 -3.01356 D31 -3.06450 0.00000 0.00000 0.00105 0.00105 -3.06345 D32 -0.92348 0.00000 0.00000 0.00102 0.00102 -0.92246 D33 1.08747 0.00000 0.00000 0.00102 0.00102 1.08848 D34 1.22223 0.00001 0.00000 0.00113 0.00113 1.22335 D35 -2.91994 0.00000 0.00000 0.00110 0.00110 -2.91884 D36 -0.90899 0.00000 0.00000 0.00110 0.00110 -0.90789 D37 0.00135 0.00000 0.00000 -0.00135 -0.00135 0.00000 D38 -1.79172 0.00000 0.00000 -0.00095 -0.00095 -1.79266 D39 1.81260 -0.00002 0.00000 -0.00175 -0.00175 1.81086 D40 -1.80938 -0.00001 0.00000 -0.00148 -0.00148 -1.81086 D41 2.68074 -0.00001 0.00000 -0.00108 -0.00108 2.67966 D42 0.00188 -0.00002 0.00000 -0.00188 -0.00188 0.00000 D43 1.79390 -0.00001 0.00000 -0.00124 -0.00124 1.79266 D44 0.00083 -0.00001 0.00000 -0.00083 -0.00083 0.00000 D45 -2.67803 -0.00002 0.00000 -0.00163 -0.00163 -2.67967 D46 1.17773 -0.00001 0.00000 0.00066 0.00066 1.17839 D47 -2.40535 -0.00001 0.00000 0.00043 0.00043 -2.40493 D48 -2.41998 -0.00001 0.00000 0.00059 0.00059 -2.41939 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002610 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-1.715668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RHF|3-21G|C6H10|AMS111|29-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Cisbutadiene DA TS QST3||0,1|C,1.5229988188,-0.4469463967,-0.400994381 4|C,0.7627926214,0.68477289,-0.2655530528|C,-0.6286890957,0.6232927231 ,-0.1986379677|C,-1.295841479,-0.5715020509,-0.2655718812|C,-0.4386973 229,-1.6554839951,1.4587327459|C,0.9342701936,-1.5958265252,1.39179794 62|H,1.1634324139,-1.2854955494,-0.9614834853|H,2.592525962,-0.3878219 039,-0.3192417488|H,1.245326771,1.6052870147,0.0070103685|H,-1.1619167 839,1.4987162312,0.123523374|H,-2.3536536537,-0.6063369502,-0.08137649 31|H,-0.9196609135,-1.3772257577,-0.8620584769|H,-0.9679720577,-1.0358 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:07:17 2013.