Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_QST2\Q ST2_TS_OPTFREQ.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- TS DIELS ALDER -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42805 -1.41247 -0.494 C 1.29378 -0.69718 0.29068 H 0.35703 -2.47842 -0.38085 H 0.12376 -1.04381 -1.45217 H 1.82918 -1.20608 1.07097 C 1.29377 0.69728 0.29061 C 0.42788 1.41243 -0.49405 H 1.82914 1.20642 1.07075 H 0.35672 2.47836 -0.38081 H 0.12361 1.04373 -1.45221 C -1.5298 -0.68796 0.23033 C -1.52972 0.6879 0.23034 H -2.03756 -1.22087 -0.55144 H -1.42405 -1.22298 1.15183 H -1.424 1.22287 1.15188 H -2.0376 1.22083 -0.55134 Add virtual bond connecting atoms C11 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.18D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.44D+00. Add virtual bond connecting atoms H16 and H10 Dist= 4.44D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42805 -1.41247 -0.494 C 1.29378 -0.69718 0.29068 H 0.35703 -2.47842 -0.38085 H 0.12376 -1.04381 -1.45217 H 1.82918 -1.20608 1.07097 C 1.29377 0.69728 0.29061 C 0.42788 1.41243 -0.49405 H 1.82914 1.20642 1.07075 H 0.35672 2.47836 -0.38081 H 0.12361 1.04373 -1.45221 C -1.5298 -0.68796 0.23033 C -1.52972 0.6879 0.23034 H -2.03756 -1.22087 -0.55144 H -1.42405 -1.22298 1.15183 H -1.424 1.22287 1.15188 H -2.0376 1.22083 -0.55134 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5889 2.5889 0.0000 0.0000 2 2.0301 2.0301 0.0000 0.0000 3 2.0235 2.0235 0.0000 0.0000 4 4.1757 4.1757 0.0000 0.0000 5 2.0305 2.0305 0.0000 0.0000 6 2.6351 2.6351 0.0000 0.0000 7 4.4374 4.4374 0.0000 0.0000 8 2.5889 2.5889 0.0000 0.0000 9 2.0304 2.0304 0.0000 0.0000 10 2.0301 2.0301 0.0000 0.0000 11 2.0235 2.0235 0.0000 0.0000 12 4.1753 4.1753 0.0000 0.0000 13 4.4373 4.4373 0.0000 0.0000 14 2.6000 2.6000 0.0000 0.0000 15 2.0291 2.0291 0.0000 0.0000 16 2.0235 2.0235 0.0000 0.0000 17 2.0235 2.0235 0.0000 0.0000 18 2.0291 2.0291 0.0000 0.0000 19 2.0938 2.0938 0.0000 0.0000 20 2.1087 2.1087 0.0000 0.0000 21 1.7731 1.7731 0.0000 0.0000 22 2.0010 2.0010 0.0000 0.0000 23 1.8052 1.8052 0.0000 0.0000 24 1.4994 1.4994 0.0000 0.0000 25 2.0755 2.0755 0.0000 0.0000 26 2.1201 2.1201 0.0000 0.0000 27 2.0642 2.0642 0.0000 0.0000 28 1.4629 1.4629 0.0000 0.0000 29 2.1200 2.1200 0.0000 0.0000 30 2.0644 2.0644 0.0000 0.0000 31 2.0754 2.0754 0.0000 0.0000 32 2.0937 2.0937 0.0000 0.0000 33 2.1087 2.1087 0.0000 0.0000 34 1.7732 1.7732 0.0000 0.0000 35 2.0011 2.0011 0.0000 0.0000 36 1.8050 1.8050 0.0000 0.0000 37 1.4994 1.4994 0.0000 0.0000 38 1.4629 1.4629 0.0000 0.0000 39 1.9048 1.9048 0.0000 0.0000 40 1.5884 1.5884 0.0000 0.0000 41 1.6016 1.6016 0.0000 0.0000 42 2.0902 2.0902 0.0000 0.0000 43 2.0940 2.0940 0.0000 0.0000 44 2.0101 2.0101 0.0000 0.0000 45 1.9049 1.9049 0.0000 0.0000 46 1.6017 1.6017 0.0000 0.0000 47 1.5884 1.5884 0.0000 0.0000 48 2.0939 2.0939 0.0000 0.0000 49 2.0901 2.0901 0.0000 0.0000 50 2.0100 2.0100 0.0000 0.0000 51 1.3762 1.3762 0.0000 0.0000 52 1.3761 1.3761 0.0000 0.0000 53 -0.0928 -0.0928 0.0000 0.0000 54 -2.9998 -2.9998 0.0000 0.0000 55 -2.7940 -2.7940 0.0000 0.0000 56 0.5821 0.5821 0.0000 0.0000 57 1.8808 1.8808 0.0000 0.0000 58 -1.0263 -1.0263 0.0000 0.0000 59 -2.1349 -2.1349 0.0000 0.0000 60 1.4251 1.4251 0.0000 0.0000 61 -0.3709 -0.3709 0.0000 0.0000 62 0.8823 0.8823 0.0000 0.0000 63 3.0135 3.0135 0.0000 0.0000 64 -1.2587 -1.2587 0.0000 0.0000 65 3.0635 3.0635 0.0000 0.0000 66 -1.0884 -1.0884 0.0000 0.0000 67 0.9225 0.9225 0.0000 0.0000 68 -1.2233 -1.2233 0.0000 0.0000 69 0.9079 0.9079 0.0000 0.0000 70 2.9189 2.9189 0.0000 0.0000 71 0.0001 0.0001 0.0000 0.0000 72 2.9086 2.9086 0.0000 0.0000 73 -2.9084 -2.9084 0.0000 0.0000 74 0.0001 0.0001 0.0000 0.0000 75 0.8608 0.8608 0.0000 0.0000 76 2.9996 2.9996 0.0000 0.0000 77 -0.5823 -0.5823 0.0000 0.0000 78 1.0262 1.0262 0.0000 0.0000 79 0.0926 0.0926 0.0000 0.0000 80 2.7939 2.7939 0.0000 0.0000 81 -1.8808 -1.8808 0.0000 0.0000 82 2.1350 2.1350 0.0000 0.0000 83 -1.4250 -1.4250 0.0000 0.0000 84 0.3710 0.3710 0.0000 0.0000 85 -0.8824 -0.8824 0.0000 0.0000 86 1.2586 1.2586 0.0000 0.0000 87 -3.0136 -3.0136 0.0000 0.0000 88 -3.0635 -3.0635 0.0000 0.0000 89 -0.9225 -0.9225 0.0000 0.0000 90 1.0884 1.0884 0.0000 0.0000 91 1.2232 1.2232 0.0000 0.0000 92 -2.9189 -2.9189 0.0000 0.0000 93 -0.9080 -0.9080 0.0000 0.0000 94 -0.8608 -0.8608 0.0000 0.0000 95 0.0001 0.0001 0.0000 0.0000 96 -1.8109 -1.8109 0.0000 0.0000 97 1.7927 1.7927 0.0000 0.0000 98 -1.7924 -1.7924 0.0000 0.0000 99 2.6798 2.6798 0.0000 0.0000 100 0.0002 0.0002 0.0000 0.0000 101 1.8109 1.8109 0.0000 0.0000 102 -0.0001 -0.0001 0.0000 0.0000 103 -2.6797 -2.6797 0.0000 0.0000 104 -0.3741 -0.3741 0.0000 0.0000 105 1.5949 1.5949 0.0000 0.0000 106 -1.9872 -1.9872 0.0000 0.0000 107 0.3741 0.3741 0.0000 0.0000 108 -1.5950 -1.5950 0.0000 0.0000 109 1.9873 1.9873 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.37 1.37 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 1.0743 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.0708 1.0708 1.0708 estimate D2E/DX2 ! ! R4 R(1,11) 2.2097 2.2097 2.2097 estimate D2E/DX2 ! ! R5 R(2,5) 1.0745 1.0745 1.0745 estimate D2E/DX2 ! ! R6 R(2,6) 1.3945 1.3945 1.3945 estimate D2E/DX2 ! ! R7 R(4,13) 2.3482 2.3482 2.3482 estimate D2E/DX2 ! ! R8 R(6,7) 1.37 1.37 1.37 estimate D2E/DX2 ! ! R9 R(6,8) 1.0745 1.0745 1.0745 estimate D2E/DX2 ! ! R10 R(7,9) 1.0743 1.0743 1.0743 estimate D2E/DX2 ! ! R11 R(7,10) 1.0708 1.0708 1.0708 estimate D2E/DX2 ! ! R12 R(7,12) 2.2095 2.2095 2.2095 estimate D2E/DX2 ! ! R13 R(10,16) 2.3481 2.3481 2.3481 estimate D2E/DX2 ! ! R14 R(11,12) 1.3759 1.3759 1.3759 estimate D2E/DX2 ! ! R15 R(11,13) 1.0738 1.0738 1.0738 estimate D2E/DX2 ! ! R16 R(11,14) 1.0708 1.0708 1.0708 estimate D2E/DX2 ! ! R17 R(12,15) 1.0708 1.0708 1.0708 estimate D2E/DX2 ! ! R18 R(12,16) 1.0738 1.0738 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9678 119.9678 119.9678 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.8197 120.8197 120.8197 estimate D2E/DX2 ! ! A3 A(2,1,11) 101.5935 101.5935 101.5935 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.6504 114.6504 114.6504 estimate D2E/DX2 ! ! A5 A(3,1,11) 103.4288 103.4288 103.4288 estimate D2E/DX2 ! ! A6 A(4,1,11) 85.9086 85.9086 85.9086 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.9171 118.9171 118.9171 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.4724 121.4724 121.4724 estimate D2E/DX2 ! ! A9 A(5,2,6) 118.2722 118.2722 118.2722 estimate D2E/DX2 ! ! A10 A(1,4,13) 83.8203 83.8203 83.8203 estimate D2E/DX2 ! ! A11 A(2,6,7) 121.4691 121.4691 121.4691 estimate D2E/DX2 ! ! A12 A(2,6,8) 118.2828 118.2828 118.2828 estimate D2E/DX2 ! ! A13 A(7,6,8) 118.909 118.909 118.909 estimate D2E/DX2 ! ! A14 A(6,7,9) 119.9629 119.9629 119.9629 estimate D2E/DX2 ! ! A15 A(6,7,10) 120.8212 120.8212 120.8212 estimate D2E/DX2 ! ! A16 A(6,7,12) 101.5974 101.5974 101.5974 estimate D2E/DX2 ! ! A17 A(9,7,10) 114.6543 114.6543 114.6543 estimate D2E/DX2 ! ! A18 A(9,7,12) 103.4217 103.4217 103.4217 estimate D2E/DX2 ! ! A19 A(10,7,12) 85.9113 85.9113 85.9113 estimate D2E/DX2 ! ! A20 A(7,10,16) 83.8154 83.8154 83.8154 estimate D2E/DX2 ! ! A21 A(1,11,12) 109.1369 109.1369 109.1369 estimate D2E/DX2 ! ! A22 A(1,11,13) 91.0087 91.0087 91.0087 estimate D2E/DX2 ! ! A23 A(1,11,14) 91.7631 91.7631 91.7631 estimate D2E/DX2 ! ! A24 A(12,11,13) 119.7578 119.7578 119.7578 estimate D2E/DX2 ! ! A25 A(12,11,14) 119.9761 119.9761 119.9761 estimate D2E/DX2 ! ! A26 A(13,11,14) 115.1682 115.1682 115.1682 estimate D2E/DX2 ! ! A27 A(7,12,11) 109.1454 109.1454 109.1454 estimate D2E/DX2 ! ! A28 A(7,12,15) 91.7682 91.7682 91.7682 estimate D2E/DX2 ! ! A29 A(7,12,16) 91.0113 91.0113 91.0113 estimate D2E/DX2 ! ! A30 A(11,12,15) 119.9741 119.9741 119.9741 estimate D2E/DX2 ! ! A31 A(11,12,16) 119.754 119.754 119.754 estimate D2E/DX2 ! ! A32 A(15,12,16) 115.1667 115.1667 115.1667 estimate D2E/DX2 ! ! A33 A(4,13,11) 78.8489 78.8489 78.8489 estimate D2E/DX2 ! ! A34 A(10,16,12) 78.8443 78.8443 78.8443 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -5.3154 -5.3154 -5.3154 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -171.8773 -171.8773 -171.8773 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -160.0857 -160.0857 -160.0857 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 33.3524 33.3524 33.3524 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 107.7606 107.7606 107.7606 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -58.8013 -58.8013 -58.8013 estimate D2E/DX2 ! ! D7 D(2,1,4,13) -122.3183 -122.3183 -122.3183 estimate D2E/DX2 ! ! D8 D(3,1,4,13) 81.6534 81.6534 81.6534 estimate D2E/DX2 ! ! D9 D(11,1,4,13) -21.2525 -21.2525 -21.2525 estimate D2E/DX2 ! ! D10 D(2,1,11,12) 50.55 50.55 50.55 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 172.6609 172.6609 172.6609 estimate D2E/DX2 ! ! D12 D(2,1,11,14) -72.1197 -72.1197 -72.1197 estimate D2E/DX2 ! ! D13 D(3,1,11,12) 175.526 175.526 175.526 estimate D2E/DX2 ! ! D14 D(3,1,11,13) -62.3632 -62.3632 -62.3632 estimate D2E/DX2 ! ! D15 D(3,1,11,14) 52.8562 52.8562 52.8562 estimate D2E/DX2 ! ! D16 D(4,1,11,12) -70.0919 -70.0919 -70.0919 estimate D2E/DX2 ! ! D17 D(4,1,11,13) 52.019 52.019 52.019 estimate D2E/DX2 ! ! D18 D(4,1,11,14) 167.2384 167.2384 167.2384 estimate D2E/DX2 ! ! D19 D(1,2,6,7) 0.0079 0.0079 0.0079 estimate D2E/DX2 ! ! D20 D(1,2,6,8) 166.6485 166.6485 166.6485 estimate D2E/DX2 ! ! D21 D(5,2,6,7) -166.6377 -166.6377 -166.6377 estimate D2E/DX2 ! ! D22 D(5,2,6,8) 0.0029 0.0029 0.0029 estimate D2E/DX2 ! ! D23 D(1,4,13,11) 49.32 49.32 49.32 estimate D2E/DX2 ! ! D24 D(2,6,7,9) 171.8633 171.8633 171.8633 estimate D2E/DX2 ! ! D25 D(2,6,7,10) -33.364 -33.364 -33.364 estimate D2E/DX2 ! ! D26 D(2,6,7,12) 58.7956 58.7956 58.7956 estimate D2E/DX2 ! ! D27 D(8,6,7,9) 5.304 5.304 5.304 estimate D2E/DX2 ! ! D28 D(8,6,7,10) 160.0767 160.0767 160.0767 estimate D2E/DX2 ! ! D29 D(8,6,7,12) -107.7636 -107.7636 -107.7636 estimate D2E/DX2 ! ! D30 D(6,7,10,16) 122.3269 122.3269 122.3269 estimate D2E/DX2 ! ! D31 D(9,7,10,16) -81.6446 -81.6446 -81.6446 estimate D2E/DX2 ! ! D32 D(12,7,10,16) 21.2549 21.2549 21.2549 estimate D2E/DX2 ! ! D33 D(6,7,12,11) -50.5587 -50.5587 -50.5587 estimate D2E/DX2 ! ! D34 D(6,7,12,15) 72.1132 72.1132 72.1132 estimate D2E/DX2 ! ! D35 D(6,7,12,16) -172.6685 -172.6685 -172.6685 estimate D2E/DX2 ! ! D36 D(9,7,12,11) -175.528 -175.528 -175.528 estimate D2E/DX2 ! ! D37 D(9,7,12,15) -52.8561 -52.8561 -52.8561 estimate D2E/DX2 ! ! D38 D(9,7,12,16) 62.3621 62.3621 62.3621 estimate D2E/DX2 ! ! D39 D(10,7,12,11) 70.0854 70.0854 70.0854 estimate D2E/DX2 ! ! D40 D(10,7,12,15) -167.2426 -167.2426 -167.2426 estimate D2E/DX2 ! ! D41 D(10,7,12,16) -52.0244 -52.0244 -52.0244 estimate D2E/DX2 ! ! D42 D(7,10,16,12) -49.3223 -49.3223 -49.3223 estimate D2E/DX2 ! ! D43 D(1,11,12,7) 0.005 0.005 0.005 estimate D2E/DX2 ! ! D44 D(1,11,12,15) -103.7596 -103.7596 -103.7596 estimate D2E/DX2 ! ! D45 D(1,11,12,16) 102.7125 102.7125 102.7125 estimate D2E/DX2 ! ! D46 D(13,11,12,7) -102.6955 -102.6955 -102.6955 estimate D2E/DX2 ! ! D47 D(13,11,12,15) 153.5399 153.5399 153.5399 estimate D2E/DX2 ! ! D48 D(13,11,12,16) 0.012 0.012 0.012 estimate D2E/DX2 ! ! D49 D(14,11,12,7) 103.7584 103.7584 103.7584 estimate D2E/DX2 ! ! D50 D(14,11,12,15) -0.0062 -0.0062 -0.0062 estimate D2E/DX2 ! ! D51 D(14,11,12,16) -153.534 -153.534 -153.534 estimate D2E/DX2 ! ! D52 D(1,11,13,4) -21.433 -21.433 -21.433 estimate D2E/DX2 ! ! D53 D(12,11,13,4) 91.3815 91.3815 91.3815 estimate D2E/DX2 ! ! D54 D(14,11,13,4) -113.8557 -113.8557 -113.8557 estimate D2E/DX2 ! ! D55 D(7,12,16,10) 21.4356 21.4356 21.4356 estimate D2E/DX2 ! ! D56 D(11,12,16,10) -91.3895 -91.3895 -91.3895 estimate D2E/DX2 ! ! D57 D(15,12,16,10) 113.8652 113.8652 113.8652 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.428046 -1.412474 -0.494003 2 6 0 1.293782 -0.697179 0.290676 3 1 0 0.357029 -2.478425 -0.380853 4 1 0 0.123760 -1.043812 -1.452171 5 1 0 1.829178 -1.206075 1.070975 6 6 0 1.293774 0.697275 0.290612 7 6 0 0.427882 1.412428 -0.494049 8 1 0 1.829143 1.206419 1.070750 9 1 0 0.356723 2.478356 -0.380809 10 1 0 0.123611 1.043734 -1.452209 11 6 0 -1.529804 -0.687961 0.230325 12 6 0 -1.529719 0.687904 0.230336 13 1 0 -2.037564 -1.220869 -0.551437 14 1 0 -1.424054 -1.222985 1.151827 15 1 0 -1.423999 1.222872 1.151884 16 1 0 -2.037596 1.220825 -0.551341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369989 0.000000 3 H 1.074289 2.121626 0.000000 4 H 1.070788 2.127586 1.805616 0.000000 5 H 2.110670 1.074472 2.427735 3.049761 0.000000 6 C 2.411669 1.394454 3.378376 2.727198 2.125645 7 C 2.824902 2.411642 3.893143 2.653978 3.357006 8 H 3.357101 2.125750 4.225204 3.786423 2.412495 9 H 3.893130 3.378312 4.956781 3.688869 4.225025 10 H 2.654015 2.727220 3.688887 2.087546 3.786431 11 C 2.209693 2.824246 2.671972 2.385727 3.501127 12 C 2.961266 3.145514 3.736176 2.926373 3.946646 13 H 2.473710 3.475813 2.710096 2.348189 4.193343 14 H 2.484942 2.899084 2.664113 3.034573 3.254280 15 H 3.617190 3.437239 4.384169 3.783453 4.060725 16 H 3.607900 3.935202 4.409960 3.257535 4.844966 6 7 8 9 10 6 C 0.000000 7 C 1.370002 0.000000 8 H 1.074459 2.110585 0.000000 9 H 2.121585 1.074286 2.427523 0.000000 10 H 2.127614 1.070788 3.049693 1.805652 0.000000 11 C 3.145649 2.961230 3.946837 3.736045 2.926341 12 C 2.824152 2.209495 3.501015 2.671681 2.385597 13 H 3.935243 3.607765 4.845064 4.409761 3.257376 14 H 3.437394 3.617178 4.061018 4.384069 3.783423 15 H 2.899023 2.484852 3.254196 2.663899 3.034550 16 H 3.475776 2.473576 4.193216 2.709839 2.348136 11 12 13 14 15 11 C 0.000000 12 C 1.375866 0.000000 13 H 1.073761 2.124262 0.000000 14 H 1.070794 2.124102 1.810389 0.000000 15 H 2.124088 1.070802 3.041321 2.445856 0.000000 16 H 2.124222 1.073761 2.441694 3.041286 1.810382 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 0.428046 1.412474 0.494003 2 6 0 1.293782 0.697179 -0.290676 3 1 0 0.357029 2.478425 0.380853 4 1 0 0.123760 1.043812 1.452171 5 1 0 1.829178 1.206075 -1.070975 6 6 0 1.293774 -0.697275 -0.290612 7 6 0 0.427882 -1.412428 0.494049 8 1 0 1.829143 -1.206419 -1.070750 9 1 0 0.356723 -2.478356 0.380809 10 1 0 0.123611 -1.043734 1.452209 11 6 0 -1.529804 0.687961 -0.230325 12 6 0 -1.529719 -0.687904 -0.230336 13 1 0 -2.037564 1.220869 0.551437 14 1 0 -1.424054 1.222985 -1.151827 15 1 0 -1.423999 -1.222872 -1.151884 16 1 0 -2.037596 -1.220825 0.551341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455276 3.6239650 2.3545406 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 227.5543785464 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 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) = -231.603208557 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09753 -1.01490 -0.97893 -0.84875 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17296 0.26625 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33398 0.33553 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88184 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08580 1.08639 1.10663 1.12707 1.18702 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32448 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44080 Alpha virt. eigenvalues -- 1.47233 1.52608 1.57274 1.63114 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88039 1.92904 2.21316 2.29890 Alpha virt. eigenvalues -- 2.77300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307956 0.464858 0.391035 0.400322 -0.038990 -0.101934 2 C 0.464858 5.237708 -0.046096 -0.053662 0.406080 0.426738 3 H 0.391035 -0.046096 0.470308 -0.024174 -0.002545 0.003347 4 H 0.400322 -0.053662 -0.024174 0.464887 0.001904 0.000359 5 H -0.038990 0.406080 -0.002545 0.001904 0.451170 -0.038917 6 C -0.101934 0.426738 0.003347 0.000359 -0.038917 5.237752 7 C -0.029690 -0.101947 0.000195 -0.000048 0.002420 0.464830 8 H 0.002419 -0.038900 -0.000044 0.000042 -0.001633 0.406087 9 H 0.000195 0.003348 -0.000001 -0.000035 -0.000044 -0.046104 10 H -0.000047 0.000360 -0.000035 0.004266 0.000042 -0.053655 11 C 0.057146 -0.028673 -0.005131 -0.018144 0.000679 -0.023488 12 C -0.016151 -0.023494 0.000407 -0.004676 -0.000030 -0.028689 13 H -0.010770 0.000491 -0.000034 -0.001611 -0.000006 0.000116 14 H -0.010053 -0.003432 -0.000222 0.000590 0.000067 0.000716 15 H 0.000841 0.000717 -0.000011 0.000012 0.000006 -0.003434 16 H 0.001090 0.000116 -0.000009 0.000160 0.000001 0.000491 7 8 9 10 11 12 1 C -0.029690 0.002419 0.000195 -0.000047 0.057146 -0.016151 2 C -0.101947 -0.038900 0.003348 0.000360 -0.028673 -0.023494 3 H 0.000195 -0.000044 -0.000001 -0.000035 -0.005131 0.000407 4 H -0.000048 0.000042 -0.000035 0.004266 -0.018144 -0.004676 5 H 0.002420 -0.001633 -0.000044 0.000042 0.000679 -0.000030 6 C 0.464830 0.406087 -0.046104 -0.053655 -0.023488 -0.028689 7 C 5.308036 -0.039006 0.391033 0.400320 -0.016156 0.057142 8 H -0.039006 0.451160 -0.002546 0.001904 -0.000030 0.000679 9 H 0.391033 -0.002546 0.470315 -0.024170 0.000408 -0.005137 10 H 0.400320 0.001904 -0.024170 0.464878 -0.004678 -0.018156 11 C -0.016156 -0.000030 0.000408 -0.004678 5.343506 0.439475 12 C 0.057142 0.000679 -0.005137 -0.018156 0.439475 5.343572 13 H 0.001089 0.000001 -0.000009 0.000160 0.392406 -0.049499 14 H 0.000841 0.000006 -0.000011 0.000012 0.396626 -0.046150 15 H -0.010059 0.000067 -0.000223 0.000590 -0.046149 0.396625 16 H -0.010778 -0.000007 -0.000034 -0.001612 -0.049502 0.392404 13 14 15 16 1 C -0.010770 -0.010053 0.000841 0.001090 2 C 0.000491 -0.003432 0.000717 0.000116 3 H -0.000034 -0.000222 -0.000011 -0.000009 4 H -0.001611 0.000590 0.000012 0.000160 5 H -0.000006 0.000067 0.000006 0.000001 6 C 0.000116 0.000716 -0.003434 0.000491 7 C 0.001089 0.000841 -0.010059 -0.010778 8 H 0.000001 0.000006 0.000067 -0.000007 9 H -0.000009 -0.000011 -0.000223 -0.000034 10 H 0.000160 0.000012 0.000590 -0.001612 11 C 0.392406 0.396626 -0.046149 -0.049502 12 C -0.049499 -0.046150 0.396625 0.392404 13 H 0.478586 -0.024574 0.002164 -0.002414 14 H -0.024574 0.461727 -0.002518 0.002164 15 H 0.002164 -0.002518 0.461737 -0.024575 16 H -0.002414 0.002164 -0.024575 0.478595 Mulliken charges: 1 1 C -0.418225 2 C -0.244211 3 H 0.213011 4 H 0.229809 5 H 0.219797 6 C -0.244217 7 C -0.418221 8 H 0.219801 9 H 0.213014 10 H 0.229821 11 C -0.438294 12 C -0.438323 13 H 0.213906 14 H 0.224212 15 H 0.224209 16 H 0.213911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024595 2 C -0.024413 6 C -0.024416 7 C 0.024614 11 C -0.000177 12 C -0.000204 Electronic spatial extent (au): = 597.2416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0001 Z= 0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4385 YY= -35.8789 ZZ= -37.4484 XY= 0.0000 XZ= -3.1309 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7097 ZZ= 1.1402 XY= 0.0000 XZ= -3.1309 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5909 YYY= 0.0001 ZZZ= 0.4231 XYY= -1.5839 XXY= -0.0006 XXZ= -2.4926 XZZ= -1.1431 YZZ= 0.0005 YYZ= -1.1553 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1836 YYYY= -301.8537 ZZZZ= -99.5518 XXXY= -0.0013 XXXZ= -20.6162 YYYX= 0.0003 YYYZ= 0.0035 ZZZX= -4.3640 ZZZY= 0.0003 XXYY= -119.1879 XXZZ= -80.2030 YYZZ= -69.6671 XXYZ= 0.0006 YYXZ= -5.4948 ZZXY= 0.0001 N-N= 2.275543785464D+02 E-N=-9.934092857154D+02 KE= 2.311842796016D+02 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 -0.000000001 -0.000003247 -0.000014889 2 6 0.000022485 -0.000003389 0.000019412 3 1 0.000003752 0.000001601 0.000009614 4 1 -0.000010101 -0.000000691 0.000002256 5 1 0.000000900 -0.000002477 -0.000002252 6 6 -0.000017674 0.000014238 -0.000005486 7 6 0.000002612 0.000001770 -0.000011679 8 1 0.000007957 -0.000016455 0.000015309 9 1 0.000006140 0.000003452 -0.000004778 10 1 -0.000009608 0.000004572 0.000001963 11 6 0.000011391 -0.000002117 -0.000008244 12 6 -0.000018815 0.000000635 0.000001953 13 1 -0.000005898 0.000003681 0.000002097 14 1 0.000003267 -0.000003181 0.000000078 15 1 0.000004845 0.000000630 -0.000004733 16 1 -0.000001251 0.000000978 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022485 RMS 0.000008524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024360 RMS 0.000004562 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 -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN NaN Eigenvalues --- NaN NaN NaN NaN Eigenvectors required to have negative eigenvalues: R1 D57 D56 D55 D54 1 NaN 0.00000 NaN NaN NaN D53 D52 D51 D50 D49 1 NaN NaN NaN NaN NaN QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 NaN NaN NaN NaN 2 R2 NaN NaN NaN NaN 3 R3 NaN NaN NaN NaN 4 R4 NaN NaN NaN NaN 5 R5 NaN NaN NaN NaN 6 R6 NaN NaN NaN NaN 7 R7 NaN NaN NaN NaN 8 R8 NaN NaN NaN NaN 9 R9 NaN NaN NaN NaN 10 R10 NaN NaN NaN NaN 11 R11 NaN NaN NaN NaN 12 R12 NaN NaN NaN NaN 13 R13 NaN NaN NaN NaN 14 R14 NaN NaN NaN NaN 15 R15 NaN NaN NaN NaN 16 R16 NaN NaN NaN NaN 17 R17 NaN NaN NaN NaN 18 R18 NaN NaN NaN NaN 19 A1 NaN NaN NaN NaN 20 A2 NaN NaN NaN NaN 21 A3 NaN NaN NaN NaN 22 A4 NaN NaN NaN NaN 23 A5 NaN NaN NaN NaN 24 A6 NaN NaN NaN NaN 25 A7 NaN NaN NaN NaN 26 A8 NaN NaN NaN NaN 27 A9 NaN NaN NaN NaN 28 A10 NaN NaN NaN NaN 29 A11 NaN NaN NaN NaN 30 A12 NaN NaN NaN NaN 31 A13 NaN NaN NaN NaN 32 A14 NaN NaN NaN NaN 33 A15 NaN NaN NaN NaN 34 A16 NaN NaN NaN NaN 35 A17 NaN NaN NaN NaN 36 A18 NaN NaN NaN NaN 37 A19 NaN NaN NaN NaN 38 A20 NaN NaN NaN NaN 39 A21 NaN NaN NaN NaN 40 A22 NaN NaN NaN NaN 41 A23 NaN NaN NaN NaN 42 A24 NaN NaN NaN NaN 43 A25 NaN NaN NaN NaN 44 A26 NaN NaN NaN NaN 45 A27 NaN NaN NaN NaN 46 A28 NaN NaN NaN NaN 47 A29 NaN NaN NaN NaN 48 A30 NaN NaN NaN NaN 49 A31 NaN NaN NaN NaN 50 A32 NaN NaN NaN NaN 51 A33 NaN NaN NaN NaN 52 A34 NaN NaN NaN NaN 53 D1 NaN NaN NaN NaN 54 D2 NaN NaN NaN NaN 55 D3 NaN NaN NaN NaN 56 D4 NaN NaN NaN NaN 57 D5 NaN NaN NaN NaN 58 D6 NaN NaN NaN NaN 59 D7 NaN NaN NaN NaN 60 D8 NaN NaN NaN NaN 61 D9 NaN NaN NaN NaN 62 D10 NaN NaN NaN NaN 63 D11 NaN NaN NaN NaN 64 D12 NaN NaN NaN NaN 65 D13 NaN NaN NaN NaN 66 D14 NaN NaN NaN NaN 67 D15 NaN NaN NaN NaN 68 D16 NaN NaN NaN NaN 69 D17 NaN NaN NaN NaN 70 D18 NaN NaN NaN NaN 71 D19 NaN NaN NaN NaN 72 D20 NaN NaN NaN NaN 73 D21 NaN NaN NaN NaN 74 D22 NaN NaN NaN NaN 75 D23 NaN NaN NaN NaN 76 D24 NaN NaN NaN NaN 77 D25 NaN NaN NaN NaN 78 D26 NaN NaN NaN NaN 79 D27 NaN NaN NaN NaN 80 D28 NaN NaN NaN NaN 81 D29 NaN NaN NaN NaN 82 D30 NaN NaN NaN NaN 83 D31 NaN NaN NaN NaN 84 D32 NaN NaN NaN NaN 85 D33 NaN NaN NaN NaN 86 D34 NaN NaN NaN NaN 87 D35 NaN NaN NaN NaN 88 D36 NaN NaN NaN NaN 89 D37 NaN NaN NaN NaN 90 D38 NaN NaN NaN NaN 91 D39 NaN NaN NaN NaN 92 D40 NaN NaN NaN NaN 93 D41 NaN NaN NaN NaN 94 D42 NaN NaN NaN NaN 95 D43 NaN NaN NaN NaN 96 D44 NaN NaN NaN NaN 97 D45 NaN NaN NaN NaN 98 D46 NaN NaN NaN NaN 99 D47 NaN NaN NaN NaN 100 D48 NaN NaN NaN NaN 101 D49 NaN NaN NaN NaN 102 D50 NaN NaN NaN NaN 103 D51 NaN NaN NaN NaN 104 D52 NaN NaN NaN NaN 105 D53 NaN NaN NaN NaN 106 D54 NaN NaN NaN NaN 107 D55 NaN NaN NaN NaN 108 D56 NaN NaN NaN NaN 109 D57 NaN 0.00000 NaN NaN RFO step: Lambda0= NaN Lambda= NaN. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= NaN Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00001 0.00000 NaN 0.00000 2.58890 R2 2.03011 0.00000 0.00000 NaN 0.00000 2.03011 R3 2.02350 0.00000 0.00000 NaN 0.00000 2.02350 R4 4.17572 0.00000 0.00000 NaN 0.00000 4.17572 R5 2.03046 0.00000 0.00000 NaN 0.00000 2.03046 R6 2.63514 0.00000 0.00000 NaN 0.00000 2.63514 R7 4.43743 0.00000 0.00000 NaN 0.00000 4.43743 R8 2.58893 0.00002 0.00000 NaN 0.00000 2.58893 R9 2.03043 0.00001 0.00000 NaN 0.00000 2.03043 R10 2.03011 0.00000 0.00000 NaN 0.00000 2.03011 R11 2.02350 0.00000 0.00000 NaN 0.00000 2.02350 R12 4.17534 0.00000 0.00000 NaN 0.00000 4.17534 R13 4.43733 0.00000 0.00000 NaN 0.00000 4.43733 R14 2.60001 0.00001 0.00000 NaN 0.00000 2.60001 R15 2.02911 0.00000 0.00000 NaN 0.00000 2.02911 R16 2.02351 0.00000 0.00000 NaN 0.00000 2.02351 R17 2.02352 0.00000 0.00000 NaN 0.00000 2.02352 R18 2.02911 0.00000 0.00000 NaN 0.00000 2.02911 A1 2.09383 -0.00001 0.00000 NaN 0.00000 2.09383 A2 2.10870 0.00000 0.00000 NaN 0.00000 2.10870 A3 1.77314 0.00000 0.00000 NaN 0.00000 1.77314 A4 2.00103 0.00000 0.00000 NaN 0.00000 2.00103 A5 1.80517 0.00000 0.00000 NaN 0.00000 1.80517 A6 1.49939 -0.00001 0.00000 NaN 0.00000 1.49939 A7 2.07550 0.00000 0.00000 NaN 0.00000 2.07550 A8 2.12009 -0.00001 0.00000 NaN 0.00000 2.12009 A9 2.06424 0.00001 0.00000 NaN 0.00000 2.06424 A10 1.46294 0.00000 0.00000 NaN 0.00000 1.46294 A11 2.12004 0.00001 0.00000 NaN 0.00000 2.12004 A12 2.06443 -0.00002 0.00000 NaN 0.00000 2.06443 A13 2.07535 0.00002 0.00000 NaN 0.00000 2.07535 A14 2.09375 0.00000 0.00000 NaN 0.00000 2.09375 A15 2.10873 0.00000 0.00000 NaN 0.00000 2.10873 A16 1.77321 0.00000 0.00000 NaN 0.00000 1.77321 A17 2.00109 0.00000 0.00000 NaN 0.00000 2.00109 A18 1.80505 0.00000 0.00000 NaN 0.00000 1.80505 A19 1.49944 0.00000 0.00000 NaN 0.00000 1.49944 A20 1.46285 0.00000 0.00000 NaN 0.00000 1.46285 A21 1.90480 0.00000 0.00000 NaN 0.00000 1.90480 A22 1.58840 0.00000 0.00000 NaN 0.00000 1.58840 A23 1.60157 0.00000 0.00000 NaN 0.00000 1.60157 A24 2.09017 0.00000 0.00000 NaN 0.00000 2.09017 A25 2.09398 0.00000 0.00000 NaN 0.00000 2.09398 A26 2.01006 0.00000 0.00000 NaN 0.00000 2.01006 A27 1.90495 0.00000 0.00000 NaN 0.00000 1.90495 A28 1.60166 0.00000 0.00000 NaN 0.00000 1.60166 A29 1.58845 0.00000 0.00000 NaN 0.00000 1.58845 A30 2.09394 0.00000 0.00000 NaN 0.00000 2.09394 A31 2.09010 0.00000 0.00000 NaN 0.00000 2.09010 A32 2.01004 0.00000 0.00000 NaN 0.00000 2.01004 A33 1.37617 0.00000 0.00000 NaN 0.00000 1.37617 A34 1.37609 0.00000 0.00000 NaN 0.00000 1.37609 D1 -0.09277 0.00000 0.00000 NaN 0.00000 -0.09277 D2 -2.99982 0.00000 0.00000 NaN 0.00000 -2.99982 D3 -2.79402 0.00000 0.00000 NaN 0.00000 -2.79402 D4 0.58211 0.00000 0.00000 NaN 0.00000 0.58211 D5 1.88078 0.00000 0.00000 NaN 0.00000 1.88078 D6 -1.02628 0.00000 0.00000 NaN 0.00000 -1.02628 D7 -2.13486 0.00000 0.00000 NaN 0.00000 -2.13486 D8 1.42512 0.00000 0.00000 NaN 0.00000 1.42512 D9 -0.37093 0.00000 0.00000 NaN 0.00000 -0.37093 D10 0.88226 0.00000 0.00000 NaN 0.00000 0.88226 D11 3.01350 0.00000 0.00000 NaN 0.00000 3.01350 D12 -1.25873 0.00000 0.00000 NaN 0.00000 -1.25873 D13 3.06351 0.00000 0.00000 NaN 0.00000 3.06351 D14 -1.08844 0.00000 0.00000 NaN 0.00000 -1.08844 D15 0.92252 0.00000 0.00000 NaN 0.00000 0.92252 D16 -1.22333 0.00000 0.00000 NaN 0.00000 -1.22333 D17 0.90790 0.00000 0.00000 NaN 0.00000 0.90790 D18 2.91886 0.00000 0.00000 NaN 0.00000 2.91886 D19 0.00014 0.00000 0.00000 NaN 0.00000 0.00014 D20 2.90857 0.00000 0.00000 NaN 0.00000 2.90857 D21 -2.90838 0.00000 0.00000 NaN 0.00000 -2.90838 D22 0.00005 0.00000 0.00000 NaN 0.00000 0.00005 D23 0.86080 0.00000 0.00000 NaN 0.00000 0.86080 D24 2.99958 0.00000 0.00000 NaN 0.00000 2.99958 D25 -0.58231 0.00001 0.00000 NaN 0.00000 -0.58231 D26 1.02618 0.00000 0.00000 NaN 0.00000 1.02618 D27 0.09257 0.00000 0.00000 NaN 0.00000 0.09257 D28 2.79387 0.00001 0.00000 NaN 0.00000 2.79387 D29 -1.88083 0.00000 0.00000 NaN 0.00000 -1.88083 D30 2.13501 0.00000 0.00000 NaN 0.00000 2.13501 D31 -1.42497 0.00000 0.00000 NaN 0.00000 -1.42497 D32 0.37097 0.00000 0.00000 NaN 0.00000 0.37097 D33 -0.88242 0.00000 0.00000 NaN 0.00000 -0.88242 D34 1.25861 0.00000 0.00000 NaN 0.00000 1.25861 D35 -3.01363 0.00000 0.00000 NaN 0.00000 -3.01363 D36 -3.06354 0.00000 0.00000 NaN 0.00000 -3.06354 D37 -0.92251 0.00000 0.00000 NaN 0.00000 -0.92251 D38 1.08842 0.00000 0.00000 NaN 0.00000 1.08842 D39 1.22322 0.00001 0.00000 NaN 0.00000 1.22322 D40 -2.91893 0.00000 0.00000 NaN 0.00000 -2.91893 D41 -0.90800 0.00000 0.00000 NaN 0.00000 -0.90800 D42 -0.86084 0.00000 0.00000 NaN 0.00000 -0.86084 D43 0.00009 0.00000 0.00000 NaN 0.00000 0.00009 D44 -1.81095 0.00001 0.00000 NaN 0.00000 -1.81095 D45 1.79267 0.00000 0.00000 NaN 0.00000 1.79267 D46 -1.79238 -0.00001 0.00000 NaN 0.00000 -1.79238 D47 2.67978 0.00000 0.00000 NaN 0.00000 2.67978 D48 0.00021 0.00000 0.00000 NaN 0.00000 0.00021 D49 1.81093 0.00000 0.00000 NaN 0.00000 1.81093 D50 -0.00011 0.00000 0.00000 NaN 0.00000 -0.00011 D51 -2.67967 0.00000 0.00000 NaN 0.00000 -2.67967 D52 -0.37408 0.00000 0.00000 NaN 0.00000 -0.37408 D53 1.59491 0.00001 0.00000 NaN 0.00000 1.59491 D54 -1.98716 0.00000 0.00000 NaN 0.00000 -1.98716 D55 0.37412 0.00000 0.00000 NaN 0.00000 0.37412 D56 -1.59505 0.00000 0.00000 NaN 0.00000 -1.59505 D57 1.98732 0.00000 0.00000 NaN 0.00000 1.98732 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 1.093391D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.37 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 1.0743 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 1.0708 1.0708 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2097 2.2097 2.2097 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0745 1.0745 1.0745 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3945 1.3945 1.3945 -DE/DX = 0.0 ! ! R7 R(4,13) 2.3482 2.3482 2.3482 -DE/DX = 0.0 ! ! R8 R(6,7) 1.37 1.37 1.37 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0745 1.0745 1.0745 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0743 1.0743 1.0743 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0708 1.0708 1.0708 -DE/DX = 0.0 ! ! R12 R(7,12) 2.2095 2.2095 2.2095 -DE/DX = 0.0 ! ! R13 R(10,16) 2.3481 2.3481 2.3481 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3759 1.3759 1.3759 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0738 1.0738 1.0738 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0708 1.0708 1.0708 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0708 1.0708 1.0708 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0738 1.0738 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9678 119.9678 119.9678 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8197 120.8197 120.8197 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.5935 101.5935 101.5935 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6504 114.6504 114.6504 -DE/DX = 0.0 ! ! A5 A(3,1,11) 103.4288 103.4288 103.4288 -DE/DX = 0.0 ! ! A6 A(4,1,11) 85.9086 85.9086 85.9086 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.9171 118.9171 118.9171 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.4724 121.4724 121.4724 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.2722 118.2722 118.2722 -DE/DX = 0.0 ! ! A10 A(1,4,13) 83.8203 83.8203 83.8203 -DE/DX = 0.0 ! ! A11 A(2,6,7) 121.4691 121.4691 121.4691 -DE/DX = 0.0 ! ! A12 A(2,6,8) 118.2828 118.2828 118.2828 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.909 118.909 118.909 -DE/DX = 0.0 ! ! A14 A(6,7,9) 119.9629 119.9629 119.9629 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.8212 120.8212 120.8212 -DE/DX = 0.0 ! ! A16 A(6,7,12) 101.5974 101.5974 101.5974 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.6543 114.6543 114.6543 -DE/DX = 0.0 ! ! A18 A(9,7,12) 103.4217 103.4217 103.4217 -DE/DX = 0.0 ! ! A19 A(10,7,12) 85.9113 85.9113 85.9113 -DE/DX = 0.0 ! ! A20 A(7,10,16) 83.8154 83.8154 83.8154 -DE/DX = 0.0 ! ! A21 A(1,11,12) 109.1369 109.1369 109.1369 -DE/DX = 0.0 ! ! A22 A(1,11,13) 91.0087 91.0087 91.0087 -DE/DX = 0.0 ! ! A23 A(1,11,14) 91.7631 91.7631 91.7631 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.7578 119.7578 119.7578 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9761 119.9761 119.9761 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1682 115.1682 115.1682 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.1454 109.1454 109.1454 -DE/DX = 0.0 ! ! A28 A(7,12,15) 91.7682 91.7682 91.7682 -DE/DX = 0.0 ! ! A29 A(7,12,16) 91.0113 91.0113 91.0113 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9741 119.9741 119.9741 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.754 119.754 119.754 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1667 115.1667 115.1667 -DE/DX = 0.0 ! ! A33 A(4,13,11) 78.8489 78.8489 78.8489 -DE/DX = 0.0 ! ! A34 A(10,16,12) 78.8443 78.8443 78.8443 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -5.3154 -5.3154 -5.3154 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -171.8773 -171.8773 -171.8773 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -160.0857 -160.0857 -160.0857 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 33.3524 33.3524 33.3524 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 107.7606 107.7606 107.7606 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -58.8013 -58.8013 -58.8013 -DE/DX = 0.0 ! ! D7 D(2,1,4,13) -122.3183 -122.3183 -122.3183 -DE/DX = 0.0 ! ! D8 D(3,1,4,13) 81.6534 81.6534 81.6534 -DE/DX = 0.0 ! ! D9 D(11,1,4,13) -21.2525 -21.2525 -21.2525 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 50.55 50.55 50.55 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 172.6609 172.6609 172.6609 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -72.1197 -72.1197 -72.1197 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 175.526 175.526 175.526 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -62.3632 -62.3632 -62.3632 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 52.8562 52.8562 52.8562 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) -70.0919 -70.0919 -70.0919 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 52.019 52.019 52.019 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 167.2384 167.2384 167.2384 -DE/DX = 0.0 ! ! D19 D(1,2,6,7) 0.0079 0.0079 0.0079 -DE/DX = 0.0 ! ! D20 D(1,2,6,8) 166.6485 166.6485 166.6485 -DE/DX = 0.0 ! ! D21 D(5,2,6,7) -166.6377 -166.6377 -166.6377 -DE/DX = 0.0 ! ! D22 D(5,2,6,8) 0.0029 0.0029 0.0029 -DE/DX = 0.0 ! ! D23 D(1,4,13,11) 49.32 49.32 49.32 -DE/DX = 0.0 ! ! D24 D(2,6,7,9) 171.8633 171.8633 171.8633 -DE/DX = 0.0 ! ! D25 D(2,6,7,10) -33.364 -33.364 -33.364 -DE/DX = 0.0 ! ! D26 D(2,6,7,12) 58.7956 58.7956 58.7956 -DE/DX = 0.0 ! ! D27 D(8,6,7,9) 5.304 5.304 5.304 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) 160.0767 160.0767 160.0767 -DE/DX = 0.0 ! ! D29 D(8,6,7,12) -107.7636 -107.7636 -107.7636 -DE/DX = 0.0 ! ! D30 D(6,7,10,16) 122.3269 122.3269 122.3269 -DE/DX = 0.0 ! ! D31 D(9,7,10,16) -81.6446 -81.6446 -81.6446 -DE/DX = 0.0 ! ! D32 D(12,7,10,16) 21.2549 21.2549 21.2549 -DE/DX = 0.0 ! ! D33 D(6,7,12,11) -50.5587 -50.5587 -50.5587 -DE/DX = 0.0 ! ! D34 D(6,7,12,15) 72.1132 72.1132 72.1132 -DE/DX = 0.0 ! ! D35 D(6,7,12,16) -172.6685 -172.6685 -172.6685 -DE/DX = 0.0 ! ! D36 D(9,7,12,11) -175.528 -175.528 -175.528 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) -52.8561 -52.8561 -52.8561 -DE/DX = 0.0 ! ! D38 D(9,7,12,16) 62.3621 62.3621 62.3621 -DE/DX = 0.0 ! ! D39 D(10,7,12,11) 70.0854 70.0854 70.0854 -DE/DX = 0.0 ! ! D40 D(10,7,12,15) -167.2426 -167.2426 -167.2426 -DE/DX = 0.0 ! ! D41 D(10,7,12,16) -52.0244 -52.0244 -52.0244 -DE/DX = 0.0 ! ! D42 D(7,10,16,12) -49.3223 -49.3223 -49.3223 -DE/DX = 0.0 ! ! D43 D(1,11,12,7) 0.005 0.005 0.005 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) -103.7596 -103.7596 -103.7596 -DE/DX = 0.0 ! ! D45 D(1,11,12,16) 102.7125 102.7125 102.7125 -DE/DX = 0.0 ! ! D46 D(13,11,12,7) -102.6955 -102.6955 -102.6955 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 153.5399 153.5399 153.5399 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 0.012 0.012 0.012 -DE/DX = 0.0 ! ! D49 D(14,11,12,7) 103.7584 103.7584 103.7584 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) -0.0062 -0.0062 -0.0062 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -153.534 -153.534 -153.534 -DE/DX = 0.0 ! ! D52 D(1,11,13,4) -21.433 -21.433 -21.433 -DE/DX = 0.0 ! ! D53 D(12,11,13,4) 91.3815 91.3815 91.3815 -DE/DX = 0.0 ! ! D54 D(14,11,13,4) -113.8557 -113.8557 -113.8557 -DE/DX = 0.0 ! ! D55 D(7,12,16,10) 21.4356 21.4356 21.4356 -DE/DX = 0.0 ! ! D56 D(11,12,16,10) -91.3895 -91.3895 -91.3895 -DE/DX = 0.0 ! ! D57 D(15,12,16,10) 113.8652 113.8652 113.8652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428046 -1.412474 -0.494003 2 6 0 1.293782 -0.697179 0.290676 3 1 0 0.357029 -2.478425 -0.380853 4 1 0 0.123760 -1.043812 -1.452171 5 1 0 1.829178 -1.206075 1.070975 6 6 0 1.293774 0.697275 0.290612 7 6 0 0.427882 1.412428 -0.494049 8 1 0 1.829143 1.206419 1.070750 9 1 0 0.356723 2.478356 -0.380809 10 1 0 0.123611 1.043734 -1.452209 11 6 0 -1.529804 -0.687961 0.230325 12 6 0 -1.529719 0.687904 0.230336 13 1 0 -2.037564 -1.220869 -0.551437 14 1 0 -1.424054 -1.222985 1.151827 15 1 0 -1.423999 1.222872 1.151884 16 1 0 -2.037596 1.220825 -0.551341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369989 0.000000 3 H 1.074289 2.121626 0.000000 4 H 1.070788 2.127586 1.805616 0.000000 5 H 2.110670 1.074472 2.427735 3.049761 0.000000 6 C 2.411669 1.394454 3.378376 2.727198 2.125645 7 C 2.824902 2.411642 3.893143 2.653978 3.357006 8 H 3.357101 2.125750 4.225204 3.786423 2.412495 9 H 3.893130 3.378312 4.956781 3.688869 4.225025 10 H 2.654015 2.727220 3.688887 2.087546 3.786431 11 C 2.209693 2.824246 2.671972 2.385727 3.501127 12 C 2.961266 3.145514 3.736176 2.926373 3.946646 13 H 2.473710 3.475813 2.710096 2.348189 4.193343 14 H 2.484942 2.899084 2.664113 3.034573 3.254280 15 H 3.617190 3.437239 4.384169 3.783453 4.060725 16 H 3.607900 3.935202 4.409960 3.257535 4.844966 6 7 8 9 10 6 C 0.000000 7 C 1.370002 0.000000 8 H 1.074459 2.110585 0.000000 9 H 2.121585 1.074286 2.427523 0.000000 10 H 2.127614 1.070788 3.049693 1.805652 0.000000 11 C 3.145649 2.961230 3.946837 3.736045 2.926341 12 C 2.824152 2.209495 3.501015 2.671681 2.385597 13 H 3.935243 3.607765 4.845064 4.409761 3.257376 14 H 3.437394 3.617178 4.061018 4.384069 3.783423 15 H 2.899023 2.484852 3.254196 2.663899 3.034550 16 H 3.475776 2.473576 4.193216 2.709839 2.348136 11 12 13 14 15 11 C 0.000000 12 C 1.375866 0.000000 13 H 1.073761 2.124262 0.000000 14 H 1.070794 2.124102 1.810389 0.000000 15 H 2.124088 1.070802 3.041321 2.445856 0.000000 16 H 2.124222 1.073761 2.441694 3.041286 1.810382 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 0.428046 1.412474 0.494003 2 6 0 1.293782 0.697179 -0.290676 3 1 0 0.357029 2.478425 0.380853 4 1 0 0.123760 1.043812 1.452171 5 1 0 1.829178 1.206075 -1.070975 6 6 0 1.293774 -0.697275 -0.290612 7 6 0 0.427882 -1.412428 0.494049 8 1 0 1.829143 -1.206419 -1.070750 9 1 0 0.356723 -2.478356 0.380809 10 1 0 0.123611 -1.043734 1.452209 11 6 0 -1.529804 0.687961 -0.230325 12 6 0 -1.529719 -0.687904 -0.230336 13 1 0 -2.037564 1.220869 0.551437 14 1 0 -1.424054 1.222985 -1.151827 15 1 0 -1.423999 -1.222872 -1.151884 16 1 0 -2.037596 -1.220825 0.551341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455276 3.6239650 2.3545406 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|PEW11|20-Mar-2014|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||TS DIELS ALDER||0,1|C,0. 42804576,-1.4124739,-0.49400314|C,1.29378244,-0.69717872,0.29067633|H, 0.35702919,-2.47842455,-0.38085334|H,0.12375967,-1.04381198,-1.4521706 6|H,1.82917756,-1.20607544,1.07097461|C,1.29377441,0.69727514,0.290612 09|C,0.42788178,1.41242782,-0.49404895|H,1.82914348,1.20641927,1.07074 973|H,0.35672268,2.47835613,-0.38080863|H,0.12361136,1.04373428,-1.452 20942|C,-1.52980391,-0.68796139,0.23032513|C,-1.52971886,0.68790424,0. 2303359|H,-2.03756411,-1.22086897,-0.55143681|H,-1.4240541,-1.22298459 ,1.15182728|H,-1.42399909,1.22287168,1.15188405|H,-2.03759638,1.220825 01,-0.55134102||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMS D=6.897e-009|RMSF=8.524e-006|Dipole=-0.2250237,0.0000399,-0.0253982|Qu adrupole=-2.8622836,2.0145738,0.8477098,0.0000279,2.3277232,0.000315|P G=C01 [X(C6H10)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 20:28:11 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_QST2\QST2_TS_OPTFREQ.chk" -------------- TS DIELS ALDER -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.42804576,-1.4124739,-0.49400314 C,0,1.29378244,-0.69717872,0.29067633 H,0,0.35702919,-2.47842455,-0.38085334 H,0,0.12375967,-1.04381198,-1.45217066 H,0,1.82917756,-1.20607544,1.07097461 C,0,1.29377441,0.69727514,0.29061209 C,0,0.42788178,1.41242782,-0.49404895 H,0,1.82914348,1.20641927,1.07074973 H,0,0.35672268,2.47835613,-0.38080863 H,0,0.12361136,1.04373428,-1.45220942 C,0,-1.52980391,-0.68796139,0.23032513 C,0,-1.52971886,0.68790424,0.2303359 H,0,-2.03756411,-1.22086897,-0.55143681 H,0,-1.4240541,-1.22298459,1.15182728 H,0,-1.42399909,1.22287168,1.15188405 H,0,-2.03759638,1.22082501,-0.55134102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2097 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3945 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.3482 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2095 calculate D2E/DX2 analytically ! ! R13 R(10,16) 2.3481 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0708 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9678 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8197 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.5935 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.6504 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 103.4288 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 85.9086 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.9171 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.4724 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.2722 calculate D2E/DX2 analytically ! ! A10 A(1,4,13) 83.8203 calculate D2E/DX2 analytically ! ! A11 A(2,6,7) 121.4691 calculate D2E/DX2 analytically ! ! A12 A(2,6,8) 118.2828 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.909 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 119.9629 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 120.8212 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 101.5974 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.6543 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 103.4217 calculate D2E/DX2 analytically ! ! A19 A(10,7,12) 85.9113 calculate D2E/DX2 analytically ! ! A20 A(7,10,16) 83.8154 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 109.1369 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 91.0087 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 91.7631 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.7578 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.9761 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.1682 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 109.1454 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 91.7682 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 91.0113 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.9741 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.754 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1667 calculate D2E/DX2 analytically ! ! A33 A(4,13,11) 78.8489 calculate D2E/DX2 analytically ! ! A34 A(10,16,12) 78.8443 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -5.3154 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -171.8773 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -160.0857 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 33.3524 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) 107.7606 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -58.8013 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,13) -122.3183 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,13) 81.6534 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,13) -21.2525 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 50.55 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 172.6609 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -72.1197 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) 175.526 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -62.3632 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 52.8562 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) -70.0919 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) 52.019 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 167.2384 calculate D2E/DX2 analytically ! ! D19 D(1,2,6,7) 0.0079 calculate D2E/DX2 analytically ! ! D20 D(1,2,6,8) 166.6485 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,7) -166.6377 calculate D2E/DX2 analytically ! ! D22 D(5,2,6,8) 0.0029 calculate D2E/DX2 analytically ! ! D23 D(1,4,13,11) 49.32 calculate D2E/DX2 analytically ! ! D24 D(2,6,7,9) 171.8633 calculate D2E/DX2 analytically ! ! D25 D(2,6,7,10) -33.364 calculate D2E/DX2 analytically ! ! D26 D(2,6,7,12) 58.7956 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,9) 5.304 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,10) 160.0767 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,12) -107.7636 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,16) 122.3269 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,16) -81.6446 calculate D2E/DX2 analytically ! ! D32 D(12,7,10,16) 21.2549 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,11) -50.5587 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,15) 72.1132 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,16) -172.6685 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,11) -175.528 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,15) -52.8561 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,16) 62.3621 calculate D2E/DX2 analytically ! ! D39 D(10,7,12,11) 70.0854 calculate D2E/DX2 analytically ! ! D40 D(10,7,12,15) -167.2426 calculate D2E/DX2 analytically ! ! D41 D(10,7,12,16) -52.0244 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,12) -49.3223 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,7) 0.005 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,15) -103.7596 calculate D2E/DX2 analytically ! ! D45 D(1,11,12,16) 102.7125 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,7) -102.6955 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 153.5399 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 0.012 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,7) 103.7584 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) -0.0062 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) -153.534 calculate D2E/DX2 analytically ! ! D52 D(1,11,13,4) -21.433 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,4) 91.3815 calculate D2E/DX2 analytically ! ! D54 D(14,11,13,4) -113.8557 calculate D2E/DX2 analytically ! ! D55 D(7,12,16,10) 21.4356 calculate D2E/DX2 analytically ! ! D56 D(11,12,16,10) -91.3895 calculate D2E/DX2 analytically ! ! D57 D(15,12,16,10) 113.8652 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428046 -1.412474 -0.494003 2 6 0 1.293782 -0.697179 0.290676 3 1 0 0.357029 -2.478425 -0.380853 4 1 0 0.123760 -1.043812 -1.452171 5 1 0 1.829178 -1.206075 1.070975 6 6 0 1.293774 0.697275 0.290612 7 6 0 0.427882 1.412428 -0.494049 8 1 0 1.829143 1.206419 1.070750 9 1 0 0.356723 2.478356 -0.380809 10 1 0 0.123611 1.043734 -1.452209 11 6 0 -1.529804 -0.687961 0.230325 12 6 0 -1.529719 0.687904 0.230336 13 1 0 -2.037564 -1.220869 -0.551437 14 1 0 -1.424054 -1.222985 1.151827 15 1 0 -1.423999 1.222872 1.151884 16 1 0 -2.037596 1.220825 -0.551341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369989 0.000000 3 H 1.074289 2.121626 0.000000 4 H 1.070788 2.127586 1.805616 0.000000 5 H 2.110670 1.074472 2.427735 3.049761 0.000000 6 C 2.411669 1.394454 3.378376 2.727198 2.125645 7 C 2.824902 2.411642 3.893143 2.653978 3.357006 8 H 3.357101 2.125750 4.225204 3.786423 2.412495 9 H 3.893130 3.378312 4.956781 3.688869 4.225025 10 H 2.654015 2.727220 3.688887 2.087546 3.786431 11 C 2.209693 2.824246 2.671972 2.385727 3.501127 12 C 2.961266 3.145514 3.736176 2.926373 3.946646 13 H 2.473710 3.475813 2.710096 2.348189 4.193343 14 H 2.484942 2.899084 2.664113 3.034573 3.254280 15 H 3.617190 3.437239 4.384169 3.783453 4.060725 16 H 3.607900 3.935202 4.409960 3.257535 4.844966 6 7 8 9 10 6 C 0.000000 7 C 1.370002 0.000000 8 H 1.074459 2.110585 0.000000 9 H 2.121585 1.074286 2.427523 0.000000 10 H 2.127614 1.070788 3.049693 1.805652 0.000000 11 C 3.145649 2.961230 3.946837 3.736045 2.926341 12 C 2.824152 2.209495 3.501015 2.671681 2.385597 13 H 3.935243 3.607765 4.845064 4.409761 3.257376 14 H 3.437394 3.617178 4.061018 4.384069 3.783423 15 H 2.899023 2.484852 3.254196 2.663899 3.034550 16 H 3.475776 2.473576 4.193216 2.709839 2.348136 11 12 13 14 15 11 C 0.000000 12 C 1.375866 0.000000 13 H 1.073761 2.124262 0.000000 14 H 1.070794 2.124102 1.810389 0.000000 15 H 2.124088 1.070802 3.041321 2.445856 0.000000 16 H 2.124222 1.073761 2.441694 3.041286 1.810382 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 0.428046 1.412474 0.494003 2 6 0 1.293782 0.697179 -0.290676 3 1 0 0.357029 2.478425 0.380853 4 1 0 0.123760 1.043812 1.452171 5 1 0 1.829178 1.206075 -1.070975 6 6 0 1.293774 -0.697275 -0.290612 7 6 0 0.427882 -1.412428 0.494049 8 1 0 1.829143 -1.206419 -1.070750 9 1 0 0.356723 -2.478356 0.380809 10 1 0 0.123611 -1.043734 1.452209 11 6 0 -1.529804 0.687961 -0.230325 12 6 0 -1.529719 -0.687904 -0.230336 13 1 0 -2.037564 1.220869 0.551437 14 1 0 -1.424054 1.222985 -1.151827 15 1 0 -1.423999 -1.222872 -1.151884 16 1 0 -2.037596 -1.220825 0.551341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455276 3.6239650 2.3545406 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 227.5543785464 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\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_QST2\QST2_TS_OPTFREQ.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) = -231.603208557 A.U. after 1 cycles NFock= 1 Conv=0.89D-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= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D-10 2.78D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.64D-12 4.80D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.49D-14 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 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 9.63D-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 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 7.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.58D-07. 29 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= 3.33D-16 Solved reduced A of dimension 299 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09753 -1.01490 -0.97893 -0.84875 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67580 -0.63967 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50040 -0.48109 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17296 0.26625 0.28093 0.31646 Alpha virt. eigenvalues -- 0.32851 0.33398 0.33553 0.35653 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88184 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08580 1.08639 1.10663 1.12707 1.18702 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32448 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44080 Alpha virt. eigenvalues -- 1.47233 1.52608 1.57274 1.63114 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88039 1.92904 2.21316 2.29890 Alpha virt. eigenvalues -- 2.77300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307956 0.464858 0.391035 0.400322 -0.038990 -0.101934 2 C 0.464858 5.237708 -0.046096 -0.053662 0.406080 0.426738 3 H 0.391035 -0.046096 0.470308 -0.024174 -0.002545 0.003347 4 H 0.400322 -0.053662 -0.024174 0.464887 0.001904 0.000359 5 H -0.038990 0.406080 -0.002545 0.001904 0.451170 -0.038917 6 C -0.101934 0.426738 0.003347 0.000359 -0.038917 5.237752 7 C -0.029690 -0.101947 0.000195 -0.000048 0.002420 0.464830 8 H 0.002419 -0.038900 -0.000044 0.000042 -0.001633 0.406087 9 H 0.000195 0.003348 -0.000001 -0.000035 -0.000044 -0.046104 10 H -0.000047 0.000360 -0.000035 0.004266 0.000042 -0.053655 11 C 0.057146 -0.028673 -0.005131 -0.018144 0.000679 -0.023488 12 C -0.016151 -0.023494 0.000407 -0.004676 -0.000030 -0.028689 13 H -0.010770 0.000491 -0.000034 -0.001611 -0.000006 0.000116 14 H -0.010053 -0.003432 -0.000222 0.000590 0.000067 0.000716 15 H 0.000841 0.000717 -0.000011 0.000012 0.000006 -0.003434 16 H 0.001090 0.000116 -0.000009 0.000160 0.000001 0.000491 7 8 9 10 11 12 1 C -0.029690 0.002419 0.000195 -0.000047 0.057146 -0.016151 2 C -0.101947 -0.038900 0.003348 0.000360 -0.028673 -0.023494 3 H 0.000195 -0.000044 -0.000001 -0.000035 -0.005131 0.000407 4 H -0.000048 0.000042 -0.000035 0.004266 -0.018144 -0.004676 5 H 0.002420 -0.001633 -0.000044 0.000042 0.000679 -0.000030 6 C 0.464830 0.406087 -0.046104 -0.053655 -0.023488 -0.028689 7 C 5.308036 -0.039006 0.391033 0.400320 -0.016156 0.057142 8 H -0.039006 0.451160 -0.002546 0.001904 -0.000030 0.000679 9 H 0.391033 -0.002546 0.470315 -0.024170 0.000408 -0.005137 10 H 0.400320 0.001904 -0.024170 0.464878 -0.004678 -0.018156 11 C -0.016156 -0.000030 0.000408 -0.004678 5.343506 0.439475 12 C 0.057142 0.000679 -0.005137 -0.018156 0.439475 5.343572 13 H 0.001089 0.000001 -0.000009 0.000160 0.392406 -0.049499 14 H 0.000841 0.000006 -0.000011 0.000012 0.396626 -0.046150 15 H -0.010059 0.000067 -0.000223 0.000590 -0.046149 0.396625 16 H -0.010778 -0.000007 -0.000034 -0.001612 -0.049502 0.392404 13 14 15 16 1 C -0.010770 -0.010053 0.000841 0.001090 2 C 0.000491 -0.003432 0.000717 0.000116 3 H -0.000034 -0.000222 -0.000011 -0.000009 4 H -0.001611 0.000590 0.000012 0.000160 5 H -0.000006 0.000067 0.000006 0.000001 6 C 0.000116 0.000716 -0.003434 0.000491 7 C 0.001089 0.000841 -0.010059 -0.010778 8 H 0.000001 0.000006 0.000067 -0.000007 9 H -0.000009 -0.000011 -0.000223 -0.000034 10 H 0.000160 0.000012 0.000590 -0.001612 11 C 0.392406 0.396626 -0.046149 -0.049502 12 C -0.049499 -0.046150 0.396625 0.392404 13 H 0.478586 -0.024574 0.002164 -0.002414 14 H -0.024574 0.461727 -0.002518 0.002164 15 H 0.002164 -0.002518 0.461737 -0.024575 16 H -0.002414 0.002164 -0.024575 0.478595 Mulliken charges: 1 1 C -0.418225 2 C -0.244211 3 H 0.213011 4 H 0.229809 5 H 0.219797 6 C -0.244217 7 C -0.418221 8 H 0.219801 9 H 0.213014 10 H 0.229821 11 C -0.438294 12 C -0.438323 13 H 0.213906 14 H 0.224212 15 H 0.224209 16 H 0.213911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024595 2 C -0.024413 6 C -0.024416 7 C 0.024614 11 C -0.000177 12 C -0.000204 APT charges: 1 1 C 0.065712 2 C -0.109125 3 H 0.016414 4 H 0.012555 5 H 0.029485 6 C -0.109224 7 C 0.065779 8 H 0.029500 9 H 0.016414 10 H 0.012554 11 C -0.048046 12 C -0.048071 13 H 0.023914 14 H 0.009119 15 H 0.009104 16 H 0.023916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094682 2 C -0.079640 6 C -0.079724 7 C 0.094746 11 C -0.015014 12 C -0.015050 Electronic spatial extent (au): = 597.2416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= -0.0001 Z= 0.0646 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4385 YY= -35.8789 ZZ= -37.4484 XY= 0.0000 XZ= -3.1309 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8499 YY= 2.7097 ZZ= 1.1402 XY= 0.0000 XZ= -3.1309 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5909 YYY= 0.0001 ZZZ= 0.4231 XYY= -1.5839 XXY= -0.0006 XXZ= -2.4926 XZZ= -1.1431 YZZ= 0.0005 YYZ= -1.1553 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1836 YYYY= -301.8537 ZZZZ= -99.5518 XXXY= -0.0013 XXXZ= -20.6162 YYYX= 0.0003 YYYZ= 0.0035 ZZZX= -4.3640 ZZZY= 0.0003 XXYY= -119.1879 XXZZ= -80.2030 YYZZ= -69.6671 XXYZ= 0.0006 YYXZ= -5.4948 ZZXY= 0.0001 N-N= 2.275543785464D+02 E-N=-9.934092856866D+02 KE= 2.311842795799D+02 Exact polarizability: 65.862 -0.001 73.836 -7.845 0.001 45.332 Approx polarizability: 63.458 -0.003 72.911 -9.114 0.001 42.212 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 --- -818.2632 -2.8228 -2.6549 -0.0007 -0.0003 0.0003 Low frequencies --- 1.4104 166.5279 284.3913 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8832436 2.3431543 1.2185343 Diagonal vibrational hyperpolarizability: -63.0053266 -0.0010516 4.2586842 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 -- -818.2632 166.5279 284.3913 Red. masses -- 7.0084 2.0104 4.4039 Frc consts -- 2.7648 0.0328 0.2099 IR Inten -- 9.3111 0.6930 1.1446 Raman Activ -- 185.9342 0.1522 5.9180 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6132 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 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 4 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 5 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 6 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 7 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 9 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 10 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 11 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 12 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 13 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 14 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 15 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 16 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 4 5 6 A A A Frequencies -- 324.4330 426.9614 476.3612 Red. masses -- 2.7562 2.5596 2.6357 Frc consts -- 0.1709 0.2749 0.3524 IR Inten -- 0.5646 0.2498 2.9931 Raman Activ -- 10.2482 8.2682 7.0839 Depolar (P) -- 0.6210 0.7171 0.7500 Depolar (U) -- 0.7662 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 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 4 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 5 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 6 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 7 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 9 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 12 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 13 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 14 1 -0.27 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 15 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 16 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 7 8 9 A A A Frequencies -- 567.4364 668.8320 730.6637 Red. masses -- 2.6459 2.0082 1.1030 Frc consts -- 0.5019 0.5293 0.3470 IR Inten -- 0.5515 0.2278 4.0947 Raman Activ -- 6.5125 1.1959 15.1433 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 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 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 4 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 5 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 7 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 10 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 11 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 12 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 13 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 14 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 15 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 16 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 10 11 12 A A A Frequencies -- 789.5318 867.8602 896.3848 Red. masses -- 1.2068 1.2974 1.4426 Frc consts -- 0.4432 0.5757 0.6830 IR Inten -- 45.8334 0.7213 1.1289 Raman Activ -- 9.6549 107.6905 4.5571 Depolar (P) -- 0.6672 0.2147 0.7500 Depolar (U) -- 0.8004 0.3535 0.8571 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 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 4 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 5 1 0.37 0.04 0.28 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 6 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 7 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 8 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 9 1 0.36 -0.11 0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 10 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.13 -0.18 11 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 12 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 13 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 14 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.01 -0.02 -0.03 15 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 16 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 13 14 15 A A A Frequencies -- 966.5420 1045.2551 1090.3324 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5648 1.1188 0.8505 IR Inten -- 0.4611 16.8425 18.8143 Raman Activ -- 7.3626 11.3171 6.4958 Depolar (P) -- 0.6251 0.0495 0.1018 Depolar (U) -- 0.7693 0.0943 0.1848 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 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 4 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 5 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 6 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 8 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 10 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 11 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 12 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 13 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 14 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 15 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 16 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 16 17 18 A A A Frequencies -- 1097.9751 1115.9856 1145.9230 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9289 IR Inten -- 15.9773 0.6184 12.5470 Raman Activ -- 1.8863 0.4121 0.8701 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 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 1 0.27 0.04 0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 4 1 0.30 0.07 0.13 0.06 0.00 0.02 0.20 0.09 0.13 5 1 0.03 -0.04 -0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 6 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 7 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 8 1 -0.03 -0.04 0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 9 1 -0.27 0.04 -0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 10 1 -0.30 0.07 -0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 11 6 0.05 0.01 0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 12 6 -0.05 0.01 -0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 13 1 -0.44 -0.08 -0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 14 1 -0.13 -0.11 -0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 15 1 0.13 -0.11 0.06 0.54 0.00 0.12 0.25 -0.01 0.07 16 1 0.44 -0.08 0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 19 20 21 A A A Frequencies -- 1176.2992 1176.5809 1213.3382 Red. masses -- 1.3101 1.1843 1.4726 Frc consts -- 1.0680 0.9659 1.2773 IR Inten -- 1.1030 58.7795 1.0158 Raman Activ -- 0.7679 1.2841 12.8691 Depolar (P) -- 0.7433 0.5382 0.1318 Depolar (U) -- 0.8528 0.6998 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.04 0.04 -0.01 0.04 -0.07 0.01 0.04 2 6 -0.01 -0.01 -0.02 0.01 0.02 -0.02 0.07 0.08 -0.05 3 1 -0.29 -0.03 -0.12 -0.10 -0.04 -0.16 0.28 0.04 -0.01 4 1 -0.45 -0.08 -0.17 -0.38 0.04 -0.09 -0.17 0.26 0.11 5 1 -0.03 -0.01 -0.03 -0.05 0.14 0.02 -0.17 0.46 0.02 6 6 0.01 -0.02 0.01 0.00 -0.01 -0.03 0.07 -0.08 -0.05 7 6 -0.06 0.02 -0.03 0.06 0.00 0.05 -0.07 -0.01 0.04 8 1 0.02 -0.05 0.04 -0.05 -0.14 0.01 -0.17 -0.46 0.02 9 1 0.26 -0.02 0.08 -0.16 0.05 -0.18 0.28 -0.04 -0.01 10 1 0.33 -0.09 0.14 -0.47 -0.02 -0.13 -0.17 -0.26 0.11 11 6 0.08 0.02 0.03 0.04 -0.01 0.02 -0.02 0.01 -0.01 12 6 -0.07 0.02 -0.03 0.06 0.01 0.03 -0.02 -0.01 -0.01 13 1 -0.35 -0.12 -0.14 -0.24 -0.09 -0.10 0.14 0.06 0.06 14 1 -0.30 -0.09 -0.08 -0.28 -0.13 -0.09 0.12 0.06 0.04 15 1 0.22 -0.06 0.06 -0.34 0.15 -0.11 0.12 -0.06 0.05 16 1 0.28 -0.09 0.11 -0.31 0.12 -0.13 0.14 -0.06 0.06 22 23 24 A A A Frequencies -- 1230.9234 1349.8808 1387.0933 Red. masses -- 1.5183 1.8535 1.5025 Frc consts -- 1.3554 1.9899 1.7032 IR Inten -- 0.4119 0.6840 0.0016 Raman Activ -- 5.5569 41.4416 1.6297 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 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 1 -0.39 0.13 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 4 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 5 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 6 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 7 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 8 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 9 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 10 1 -0.21 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 11 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 12 6 0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.09 0.35 -0.07 14 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 15 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 16 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 25 26 27 A A A Frequencies -- 1401.4210 1438.6929 1597.4619 Red. masses -- 1.4784 1.5600 1.2300 Frc consts -- 1.7108 1.9024 1.8493 IR Inten -- 0.0237 0.4902 2.9582 Raman Activ -- 4.8451 5.5002 5.3724 Depolar (P) -- 0.7500 0.3042 0.7500 Depolar (U) -- 0.8571 0.4665 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 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 4 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 5 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 6 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 7 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 8 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 10 1 0.21 0.21 -0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 11 6 -0.03 0.00 0.08 0.01 0.09 0.01 0.00 0.00 0.00 12 6 0.03 0.00 -0.08 0.01 -0.09 0.01 0.00 0.00 0.00 13 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 14 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 15 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 16 1 -0.17 0.33 0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1633.1375 1634.1241 1690.4714 Red. masses -- 1.1065 1.8250 1.2489 Frc consts -- 1.7388 2.8713 2.1027 IR Inten -- 2.7758 7.5510 3.6968 Raman Activ -- 4.4654 11.7935 12.2713 Depolar (P) -- 0.7500 0.4571 0.5176 Depolar (U) -- 0.8571 0.6274 0.6821 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 0.02 0.01 -0.01 -0.01 3 1 0.01 0.00 0.00 0.26 -0.06 -0.33 0.13 0.00 -0.31 4 1 -0.01 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 -0.09 5 1 0.00 -0.01 0.00 0.20 -0.31 -0.16 -0.01 0.02 -0.01 6 6 0.00 0.00 0.00 -0.03 -0.18 0.02 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.03 0.04 0.02 -0.02 -0.04 0.04 8 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 -0.01 -0.02 -0.01 9 1 -0.01 0.00 0.00 0.26 0.06 -0.33 0.13 0.00 -0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 -0.09 11 6 -0.01 0.07 0.00 0.02 -0.01 0.01 -0.02 0.08 -0.01 12 6 0.01 0.07 0.00 0.02 0.01 0.01 -0.02 -0.08 -0.01 13 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 0.02 -0.25 0.25 14 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 0.17 -0.26 -0.18 15 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 0.17 0.26 -0.18 16 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 0.02 0.25 0.25 31 32 33 A A A Frequencies -- 1724.8398 1736.3572 3315.6621 Red. masses -- 1.8402 2.0135 1.0594 Frc consts -- 3.2257 3.5766 6.8618 IR Inten -- 2.7520 2.7276 1.9177 Raman Activ -- 16.6278 9.1866 7.5248 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 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 1 -0.10 -0.05 0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 4 1 -0.07 0.38 0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 5 1 0.07 -0.12 -0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 6 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 7 6 0.05 0.07 -0.05 -0.08 -0.08 0.09 -0.01 -0.02 0.01 8 1 0.08 0.12 -0.04 -0.10 -0.36 0.05 0.14 -0.14 -0.21 9 1 -0.10 0.05 0.26 0.16 -0.07 -0.34 0.02 0.29 0.04 10 1 -0.07 -0.38 0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 13 1 -0.04 -0.22 0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 14 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 15 1 0.11 0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 16 1 -0.04 0.22 0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 34 35 36 A A A Frequencies -- 3319.2904 3323.5816 3331.7487 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9506 6.9158 7.0013 IR Inten -- 0.8305 11.0871 32.0618 Raman Activ -- 73.3502 76.9905 8.0872 Depolar (P) -- 0.7500 0.5743 0.7500 Depolar (U) -- 0.8571 0.7296 0.8571 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 1 0.01 -0.22 0.03 -0.04 0.53 -0.07 -0.03 0.46 -0.06 4 1 0.02 0.02 -0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 5 1 0.26 0.25 -0.38 -0.13 -0.12 0.18 0.18 0.17 -0.26 6 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 7 6 0.00 0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 8 1 -0.26 0.24 0.37 -0.13 0.13 0.19 -0.18 0.17 0.26 9 1 -0.01 -0.21 -0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 10 1 -0.02 0.02 0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 11 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.16 -0.17 -0.26 0.07 -0.07 -0.11 -0.07 0.07 0.10 14 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 15 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 16 1 -0.16 -0.17 0.27 0.07 0.07 -0.11 0.07 0.07 -0.11 37 38 39 A A A Frequencies -- 3334.8034 3348.1375 3395.5364 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1999 7.5508 IR Inten -- 12.9046 14.2561 0.4544 Raman Activ -- 128.1097 227.2388 57.8636 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2122 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 1 -0.01 0.13 -0.02 0.01 -0.19 0.02 0.01 -0.14 0.01 4 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 -0.06 -0.06 0.17 5 1 -0.06 -0.06 0.09 -0.31 -0.30 0.46 -0.02 -0.02 0.02 6 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 0.02 0.02 8 1 -0.06 0.06 0.09 -0.32 0.30 0.46 0.02 -0.02 -0.02 9 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 -0.01 -0.14 -0.01 10 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 0.06 -0.06 -0.17 11 6 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 12 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 13 1 -0.26 0.27 0.41 0.02 -0.02 -0.04 0.16 -0.17 -0.25 14 1 0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 0.29 -0.49 15 1 0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 0.29 0.49 16 1 -0.26 -0.27 0.41 0.02 0.02 -0.04 -0.16 -0.18 0.25 40 41 42 A A A Frequencies -- 3408.3228 3408.9748 3425.5137 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6131 7.7085 IR Inten -- 12.8928 4.7812 20.2479 Raman Activ -- 14.1889 80.9073 37.7599 Depolar (P) -- 0.7499 0.7157 0.6934 Depolar (U) -- 0.8571 0.8343 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.05 0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.03 -0.36 0.03 0.03 -0.36 0.04 -0.01 0.08 -0.01 4 1 -0.17 -0.20 0.50 -0.17 -0.19 0.49 0.04 0.05 -0.12 5 1 -0.04 -0.04 0.06 -0.05 -0.05 0.07 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.04 0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 8 1 0.04 -0.03 -0.06 -0.05 0.05 0.08 0.01 -0.01 -0.01 9 1 -0.03 -0.35 -0.03 0.03 0.38 0.04 -0.01 -0.08 -0.01 10 1 0.16 -0.19 -0.48 -0.17 0.20 0.51 0.04 -0.05 -0.12 11 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.06 12 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 13 1 -0.07 0.07 0.10 0.03 -0.04 -0.05 0.18 -0.20 -0.28 14 1 -0.02 -0.09 0.16 0.02 0.08 -0.13 0.06 0.29 -0.48 15 1 0.02 -0.10 -0.16 0.02 -0.07 -0.12 0.06 -0.29 -0.48 16 1 0.07 0.07 -0.11 0.03 0.04 -0.05 0.18 0.20 -0.28 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 405.96783 498.00184 766.49400 X 0.99975 0.00000 -0.02224 Y 0.00000 1.00000 0.00001 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11300 Rotational constants (GHZ): 4.44553 3.62396 2.35454 1 imaginary frequencies ignored. Zero-point vibrational energy 398736.8 (Joules/Mol) 95.30039 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.60 409.18 466.79 614.30 685.38 (Kelvin) 816.41 962.30 1051.26 1135.96 1248.66 1289.70 1390.64 1503.89 1568.74 1579.74 1605.65 1648.73 1692.43 1692.84 1745.72 1771.02 1942.17 1995.72 2016.33 2069.96 2298.39 2349.72 2351.14 2432.21 2481.66 2498.23 4770.49 4775.71 4781.89 4793.64 4798.03 4817.22 4885.41 4903.81 4904.75 4928.54 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 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 0.285792D-56 -56.543950 -130.197256 Total V=0 0.204944D+14 13.311635 30.651172 Vib (Bot) 0.693890D-69 -69.158709 -159.243813 Vib (Bot) 1 0.121152D+01 0.083331 0.191877 Vib (Bot) 2 0.674471D+00 -0.171037 -0.393827 Vib (Bot) 3 0.577876D+00 -0.238166 -0.548396 Vib (Bot) 4 0.409056D+00 -0.388218 -0.893904 Vib (Bot) 5 0.352186D+00 -0.453228 -1.043596 Vib (Bot) 6 0.271916D+00 -0.565566 -1.302263 Vib (V=0) 0.497594D+01 0.696875 1.604615 Vib (V=0) 1 0.181064D+01 0.257833 0.593682 Vib (V=0) 2 0.133959D+01 0.126972 0.292364 Vib (V=0) 3 0.126416D+01 0.101802 0.234408 Vib (V=0) 4 0.114601D+01 0.059188 0.136285 Vib (V=0) 5 0.111158D+01 0.045942 0.105786 Vib (V=0) 6 0.106916D+01 0.029041 0.066869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140917D+06 5.148962 11.855923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 -0.000003246 -0.000014890 2 6 0.000022484 -0.000003392 0.000019412 3 1 0.000003750 0.000001602 0.000009614 4 1 -0.000010101 -0.000000692 0.000002257 5 1 0.000000899 -0.000002475 -0.000002253 6 6 -0.000017673 0.000014238 -0.000005486 7 6 0.000002613 0.000001769 -0.000011679 8 1 0.000007956 -0.000016455 0.000015308 9 1 0.000006139 0.000003453 -0.000004777 10 1 -0.000009608 0.000004572 0.000001964 11 6 0.000011391 -0.000002116 -0.000008246 12 6 -0.000018815 0.000000634 0.000001951 13 1 -0.000005897 0.000003682 0.000002098 14 1 0.000003267 -0.000003181 0.000000078 15 1 0.000004844 0.000000631 -0.000004732 16 1 -0.000001251 0.000000978 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022484 RMS 0.000008524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024360 RMS 0.000004562 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 --- -0.06211 0.00199 0.00850 0.01150 0.01321 Eigenvalues --- 0.01563 0.01825 0.02120 0.02428 0.02708 Eigenvalues --- 0.02817 0.02869 0.03084 0.03505 0.03598 Eigenvalues --- 0.04391 0.05143 0.05325 0.05861 0.06042 Eigenvalues --- 0.06662 0.06969 0.06980 0.08369 0.12174 Eigenvalues --- 0.14483 0.14764 0.19407 0.33968 0.34754 Eigenvalues --- 0.36242 0.37756 0.37966 0.39349 0.39359 Eigenvalues --- 0.39681 0.39726 0.40420 0.40564 0.49872 Eigenvalues --- 0.50367 0.55514 Eigenvectors required to have negative eigenvalues: R12 R4 D51 D47 D25 1 0.53318 0.53316 -0.16387 0.16385 0.15154 D4 R14 D28 D3 R6 1 -0.15152 -0.14282 0.13755 -0.13753 0.13205 Angle between quadratic step and forces= 54.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008037 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00001 0.00000 0.00004 0.00004 2.58895 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R4 4.17572 0.00000 0.00000 -0.00025 -0.00025 4.17547 R5 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R6 2.63514 0.00000 0.00000 -0.00001 -0.00001 2.63512 R7 4.43743 0.00000 0.00000 -0.00004 -0.00004 4.43739 R8 2.58893 0.00002 0.00000 0.00002 0.00002 2.58895 R9 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R10 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R11 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R12 4.17534 0.00000 0.00000 0.00013 0.00013 4.17547 R13 4.43733 0.00000 0.00000 0.00006 0.00006 4.43739 R14 2.60001 0.00001 0.00000 0.00003 0.00003 2.60004 R15 2.02911 0.00000 0.00000 0.00000 0.00000 2.02912 R16 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R17 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R18 2.02911 0.00000 0.00000 0.00000 0.00000 2.02912 A1 2.09383 -0.00001 0.00000 -0.00010 -0.00010 2.09373 A2 2.10870 0.00000 0.00000 0.00007 0.00007 2.10878 A3 1.77314 0.00000 0.00000 0.00003 0.00003 1.77317 A4 2.00103 0.00000 0.00000 0.00004 0.00004 2.00107 A5 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A6 1.49939 -0.00001 0.00000 -0.00003 -0.00003 1.49935 A7 2.07550 0.00000 0.00000 -0.00002 -0.00002 2.07547 A8 2.12009 -0.00001 0.00000 -0.00001 -0.00001 2.12008 A9 2.06424 0.00001 0.00000 0.00003 0.00003 2.06427 A10 1.46294 0.00000 0.00000 0.00004 0.00004 1.46298 A11 2.12004 0.00001 0.00000 0.00005 0.00005 2.12008 A12 2.06443 -0.00002 0.00000 -0.00016 -0.00016 2.06427 A13 2.07535 0.00002 0.00000 0.00012 0.00012 2.07547 A14 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 A15 2.10873 0.00000 0.00000 0.00005 0.00005 2.10878 A16 1.77321 0.00000 0.00000 -0.00004 -0.00004 1.77317 A17 2.00109 0.00000 0.00000 -0.00003 -0.00003 2.00107 A18 1.80505 0.00000 0.00000 0.00012 0.00012 1.80517 A19 1.49944 0.00000 0.00000 -0.00008 -0.00008 1.49935 A20 1.46285 0.00000 0.00000 0.00012 0.00012 1.46298 A21 1.90480 0.00000 0.00000 0.00009 0.00009 1.90489 A22 1.58840 0.00000 0.00000 0.00014 0.00014 1.58854 A23 1.60157 0.00000 0.00000 -0.00003 -0.00003 1.60154 A24 2.09017 0.00000 0.00000 -0.00006 -0.00006 2.09010 A25 2.09398 0.00000 0.00000 0.00000 0.00000 2.09397 A26 2.01006 0.00000 0.00000 -0.00002 -0.00002 2.01004 A27 1.90495 0.00000 0.00000 -0.00006 -0.00006 1.90489 A28 1.60166 0.00000 0.00000 -0.00012 -0.00012 1.60154 A29 1.58845 0.00000 0.00000 0.00009 0.00009 1.58854 A30 2.09394 0.00000 0.00000 0.00003 0.00003 2.09397 A31 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A32 2.01004 0.00000 0.00000 0.00001 0.00001 2.01004 A33 1.37617 0.00000 0.00000 -0.00013 -0.00013 1.37604 A34 1.37609 0.00000 0.00000 -0.00005 -0.00005 1.37604 D1 -0.09277 0.00000 0.00000 0.00008 0.00008 -0.09269 D2 -2.99982 0.00000 0.00000 0.00010 0.00010 -2.99972 D3 -2.79402 0.00000 0.00000 0.00004 0.00004 -2.79398 D4 0.58211 0.00000 0.00000 0.00006 0.00006 0.58217 D5 1.88078 0.00000 0.00000 0.00005 0.00005 1.88083 D6 -1.02628 0.00000 0.00000 0.00007 0.00007 -1.02620 D7 -2.13486 0.00000 0.00000 -0.00001 -0.00001 -2.13487 D8 1.42512 0.00000 0.00000 -0.00001 -0.00001 1.42511 D9 -0.37093 0.00000 0.00000 0.00000 0.00000 -0.37093 D10 0.88226 0.00000 0.00000 0.00005 0.00005 0.88231 D11 3.01350 0.00000 0.00000 0.00006 0.00006 3.01356 D12 -1.25873 0.00000 0.00000 0.00005 0.00005 -1.25868 D13 3.06351 0.00000 0.00000 -0.00005 -0.00005 3.06346 D14 -1.08844 0.00000 0.00000 -0.00004 -0.00004 -1.08848 D15 0.92252 0.00000 0.00000 -0.00006 -0.00005 0.92246 D16 -1.22333 0.00000 0.00000 -0.00002 -0.00002 -1.22335 D17 0.90790 0.00000 0.00000 -0.00001 -0.00001 0.90789 D18 2.91886 0.00000 0.00000 -0.00002 -0.00002 2.91884 D19 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D20 2.90857 0.00000 0.00000 -0.00008 -0.00008 2.90849 D21 -2.90838 0.00000 0.00000 -0.00011 -0.00011 -2.90849 D22 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D23 0.86080 0.00000 0.00000 -0.00005 -0.00005 0.86075 D24 2.99958 0.00000 0.00000 0.00014 0.00014 2.99972 D25 -0.58231 0.00001 0.00000 0.00014 0.00014 -0.58217 D26 1.02618 0.00000 0.00000 0.00003 0.00003 1.02620 D27 0.09257 0.00000 0.00000 0.00012 0.00012 0.09269 D28 2.79387 0.00001 0.00000 0.00011 0.00011 2.79398 D29 -1.88083 0.00000 0.00000 0.00000 0.00000 -1.88083 D30 2.13501 0.00000 0.00000 -0.00014 -0.00014 2.13487 D31 -1.42497 0.00000 0.00000 -0.00014 -0.00014 -1.42511 D32 0.37097 0.00000 0.00000 -0.00004 -0.00004 0.37093 D33 -0.88242 0.00000 0.00000 0.00010 0.00010 -0.88231 D34 1.25861 0.00000 0.00000 0.00007 0.00007 1.25868 D35 -3.01363 0.00000 0.00000 0.00007 0.00007 -3.01356 D36 -3.06354 0.00000 0.00000 0.00009 0.00009 -3.06346 D37 -0.92251 0.00000 0.00000 0.00005 0.00005 -0.92246 D38 1.08842 0.00000 0.00000 0.00006 0.00006 1.08848 D39 1.22322 0.00001 0.00000 0.00013 0.00013 1.22335 D40 -2.91893 0.00000 0.00000 0.00010 0.00010 -2.91884 D41 -0.90800 0.00000 0.00000 0.00010 0.00010 -0.90789 D42 -0.86084 0.00000 0.00000 0.00009 0.00009 -0.86075 D43 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D44 -1.81095 0.00001 0.00000 0.00009 0.00009 -1.81086 D45 1.79267 0.00000 0.00000 -0.00001 -0.00001 1.79266 D46 -1.79238 -0.00001 0.00000 -0.00029 -0.00029 -1.79266 D47 2.67978 0.00000 0.00000 -0.00011 -0.00011 2.67966 D48 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D49 1.81093 0.00000 0.00000 -0.00007 -0.00007 1.81086 D50 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D51 -2.67967 0.00000 0.00000 0.00001 0.00001 -2.67966 D52 -0.37408 0.00000 0.00000 -0.00001 -0.00001 -0.37409 D53 1.59491 0.00001 0.00000 0.00017 0.00017 1.59507 D54 -1.98716 0.00000 0.00000 -0.00004 -0.00004 -1.98720 D55 0.37412 0.00000 0.00000 -0.00004 -0.00004 0.37409 D56 -1.59505 0.00000 0.00000 -0.00003 -0.00003 -1.59507 D57 1.98732 0.00000 0.00000 -0.00013 -0.00013 1.98720 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.198050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2097 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3945 -DE/DX = 0.0 ! ! R7 R(4,13) 2.3482 -DE/DX = 0.0 ! ! R8 R(6,7) 1.37 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R12 R(7,12) 2.2095 -DE/DX = 0.0 ! ! R13 R(10,16) 2.3481 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0738 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0708 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0708 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9678 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8197 -DE/DX = 0.0 ! ! A3 A(2,1,11) 101.5935 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6504 -DE/DX = 0.0 ! ! A5 A(3,1,11) 103.4288 -DE/DX = 0.0 ! ! A6 A(4,1,11) 85.9086 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.9171 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.4724 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.2722 -DE/DX = 0.0 ! ! A10 A(1,4,13) 83.8203 -DE/DX = 0.0 ! ! A11 A(2,6,7) 121.4691 -DE/DX = 0.0 ! ! A12 A(2,6,8) 118.2828 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.909 -DE/DX = 0.0 ! ! A14 A(6,7,9) 119.9629 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.8212 -DE/DX = 0.0 ! ! A16 A(6,7,12) 101.5974 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.6543 -DE/DX = 0.0 ! ! A18 A(9,7,12) 103.4217 -DE/DX = 0.0 ! ! A19 A(10,7,12) 85.9113 -DE/DX = 0.0 ! ! A20 A(7,10,16) 83.8154 -DE/DX = 0.0 ! ! A21 A(1,11,12) 109.1369 -DE/DX = 0.0 ! ! A22 A(1,11,13) 91.0087 -DE/DX = 0.0 ! ! A23 A(1,11,14) 91.7631 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.7578 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9761 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1682 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.1454 -DE/DX = 0.0 ! ! A28 A(7,12,15) 91.7682 -DE/DX = 0.0 ! ! A29 A(7,12,16) 91.0113 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9741 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.754 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1667 -DE/DX = 0.0 ! ! A33 A(4,13,11) 78.8489 -DE/DX = 0.0 ! ! A34 A(10,16,12) 78.8443 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -5.3154 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -171.8773 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -160.0857 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 33.3524 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 107.7606 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -58.8013 -DE/DX = 0.0 ! ! D7 D(2,1,4,13) -122.3183 -DE/DX = 0.0 ! ! D8 D(3,1,4,13) 81.6534 -DE/DX = 0.0 ! ! D9 D(11,1,4,13) -21.2525 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 50.55 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 172.6609 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -72.1197 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 175.526 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -62.3632 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 52.8562 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) -70.0919 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 52.019 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 167.2384 -DE/DX = 0.0 ! ! D19 D(1,2,6,7) 0.0079 -DE/DX = 0.0 ! ! D20 D(1,2,6,8) 166.6485 -DE/DX = 0.0 ! ! D21 D(5,2,6,7) -166.6377 -DE/DX = 0.0 ! ! D22 D(5,2,6,8) 0.0029 -DE/DX = 0.0 ! ! D23 D(1,4,13,11) 49.32 -DE/DX = 0.0 ! ! D24 D(2,6,7,9) 171.8633 -DE/DX = 0.0 ! ! D25 D(2,6,7,10) -33.364 -DE/DX = 0.0 ! ! D26 D(2,6,7,12) 58.7956 -DE/DX = 0.0 ! ! D27 D(8,6,7,9) 5.304 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) 160.0767 -DE/DX = 0.0 ! ! D29 D(8,6,7,12) -107.7636 -DE/DX = 0.0 ! ! D30 D(6,7,10,16) 122.3269 -DE/DX = 0.0 ! ! D31 D(9,7,10,16) -81.6446 -DE/DX = 0.0 ! ! D32 D(12,7,10,16) 21.2549 -DE/DX = 0.0 ! ! D33 D(6,7,12,11) -50.5587 -DE/DX = 0.0 ! ! D34 D(6,7,12,15) 72.1132 -DE/DX = 0.0 ! ! D35 D(6,7,12,16) -172.6685 -DE/DX = 0.0 ! ! D36 D(9,7,12,11) -175.528 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) -52.8561 -DE/DX = 0.0 ! ! D38 D(9,7,12,16) 62.3621 -DE/DX = 0.0 ! ! D39 D(10,7,12,11) 70.0854 -DE/DX = 0.0 ! ! D40 D(10,7,12,15) -167.2426 -DE/DX = 0.0 ! ! D41 D(10,7,12,16) -52.0244 -DE/DX = 0.0 ! ! D42 D(7,10,16,12) -49.3223 -DE/DX = 0.0 ! ! D43 D(1,11,12,7) 0.005 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) -103.7596 -DE/DX = 0.0 ! ! D45 D(1,11,12,16) 102.7125 -DE/DX = 0.0 ! ! D46 D(13,11,12,7) -102.6955 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 153.5399 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 0.012 -DE/DX = 0.0 ! ! D49 D(14,11,12,7) 103.7584 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) -0.0062 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -153.534 -DE/DX = 0.0 ! ! D52 D(1,11,13,4) -21.433 -DE/DX = 0.0 ! ! D53 D(12,11,13,4) 91.3815 -DE/DX = 0.0 ! ! D54 D(14,11,13,4) -113.8557 -DE/DX = 0.0 ! ! D55 D(7,12,16,10) 21.4356 -DE/DX = 0.0 ! ! D56 D(11,12,16,10) -91.3895 -DE/DX = 0.0 ! ! D57 D(15,12,16,10) 113.8652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|PEW11|20-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||TS DIELS ALDER||0,1|C,0.42804576,-1.4124739,-0.49400314|C,1.29378244,-0.6 9717872,0.29067633|H,0.35702919,-2.47842455,-0.38085334|H,0.12375967,- 1.04381198,-1.45217066|H,1.82917756,-1.20607544,1.07097461|C,1.2937744 1,0.69727514,0.29061209|C,0.42788178,1.41242782,-0.49404895|H,1.829143 48,1.20641927,1.07074973|H,0.35672268,2.47835613,-0.38080863|H,0.12361 136,1.04373428,-1.45220942|C,-1.52980391,-0.68796139,0.23032513|C,-1.5 2971886,0.68790424,0.2303359|H,-2.03756411,-1.22086897,-0.55143681|H,- 1.4240541,-1.22298459,1.15182728|H,-1.42399909,1.22287168,1.15188405|H ,-2.03759638,1.22082501,-0.55134102||Version=EM64W-G09RevD.01|State=1- 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 20:28:18 2014.