Entering Link 1 = C:\G09W\l1.exe PID= 4988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 02-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\ts\RR1210B OATOPT3.chk ------------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Boat opr+freq DFT ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.69186 1.00419 1.07004 C -0.37162 0.18249 1.38978 C -0.37162 -1.16146 1.07022 C -0.37162 -1.16146 -1.07022 C -0.37162 0.18249 -1.38978 C 0.69186 1.00419 -1.07004 H 0.6307 2.05645 1.27569 H -1.32465 0.65046 1.56693 H -1.32465 0.65046 -1.56693 H 1.68635 0.59886 -1.09573 H 0.6307 2.05645 -1.27569 H 1.68635 0.59886 1.09573 H -1.24144 -1.75664 1.27637 H 0.55727 -1.70045 1.09646 H 0.55727 -1.70045 -1.09646 H -1.24144 -1.75664 -1.27637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4174 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5717 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7796 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4182 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5724 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5724 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4182 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5717 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4174 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3825 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6464 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1078 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8608 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8631 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.056 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8434 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6999 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3702 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.9955 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4332 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6771 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6175 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4577 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6247 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4537 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4727 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3753 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6543 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8471 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0941 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8562 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6824 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0747 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8805 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 65.0337 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.4535 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3531 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3753 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8562 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0941 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8471 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6543 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.3531 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4535 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8805 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 65.0337 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0747 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6824 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6247 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6175 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.4727 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6771 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.4537 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.4577 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3825 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8608 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8631 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6464 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1078 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4332 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.8434 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3702 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6999 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.9955 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.056 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7723 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.843 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.9888 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2165 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.3735 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.6663 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.106 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.949 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.8574 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.085 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.758 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.3883 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.1606 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9964 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7687 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0181 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.4171 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.6716 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8394 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.2495 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1858 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.0971 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0707 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.8474 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.402 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9668 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9446 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.7768 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6913 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1562 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.6913 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.1525 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1525 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1562 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.7687 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8474 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.0707 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.8394 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.7768 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.0971 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.6716 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9446 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1858 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.4171 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 166.9668 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.2495 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.0181 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.402 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.085 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1606 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.2165 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.106 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.7723 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8574 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.3883 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -175.9888 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.6663 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.843 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.758 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9964 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.3735 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 118.949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.691863 1.004186 1.070042 2 6 0 -0.371617 0.182492 1.389779 3 6 0 -0.371617 -1.161459 1.070217 4 6 0 -0.371617 -1.161459 -1.070217 5 6 0 -0.371617 0.182492 -1.389779 6 6 0 0.691863 1.004186 -1.070042 7 1 0 0.630696 2.056449 1.275688 8 1 0 -1.324651 0.650462 1.566932 9 1 0 -1.324651 0.650462 -1.566932 10 1 0 1.686347 0.598858 -1.095732 11 1 0 0.630696 2.056449 -1.275688 12 1 0 1.686347 0.598858 1.095732 13 1 0 -1.241438 -1.756635 1.276373 14 1 0 0.557269 -1.700449 1.096455 15 1 0 0.557269 -1.700449 -1.096455 16 1 0 -1.241438 -1.756635 -1.276373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381449 0.000000 3 C 2.412677 1.381421 0.000000 4 C 3.225169 2.803174 2.140434 0.000000 5 C 2.803014 2.779558 2.803174 1.381421 0.000000 6 C 2.140084 2.803014 3.225169 2.412677 1.381449 7 H 1.073913 2.128230 3.376652 4.106438 3.408968 8 H 2.106739 1.076407 2.106670 3.338546 3.141562 9 H 3.338425 3.141562 3.338546 2.106670 1.076407 10 H 2.417409 3.253666 3.467747 2.708243 2.120151 11 H 2.571663 3.408968 4.106438 3.376652 2.128230 12 H 1.074220 2.120151 2.708243 3.467747 3.253666 13 H 3.376738 2.128300 1.073929 2.572413 3.409570 14 H 2.708111 2.119985 1.074257 2.418224 3.254175 15 H 3.467979 3.254175 2.418224 1.074257 2.119985 16 H 4.106756 3.409570 2.572413 1.073929 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.571663 0.000000 8 H 3.338425 2.425903 0.000000 9 H 2.106739 3.725677 3.133864 0.000000 10 H 1.074220 2.977012 4.019770 3.048082 0.000000 11 H 1.073913 2.551376 3.725677 2.425903 1.808689 12 H 2.417409 1.808689 3.048082 4.019770 2.191464 13 H 4.106756 4.247881 2.425998 3.726315 4.443777 14 H 3.467979 3.761888 3.047910 4.020203 3.371545 15 H 2.708111 4.443730 4.020203 3.047910 2.561568 16 H 3.376738 4.955554 3.726315 2.425998 3.762034 11 12 13 14 15 11 H 0.000000 12 H 2.977012 0.000000 13 H 4.955554 3.762034 0.000000 14 H 4.443730 2.561568 1.808556 0.000000 15 H 3.761888 3.371545 2.978056 2.192910 0.000000 16 H 4.247881 4.443777 2.552746 2.978056 1.808556 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691863 -1.004186 1.070042 2 6 0 0.371617 -0.182492 1.389779 3 6 0 0.371617 1.161459 1.070217 4 6 0 0.371617 1.161459 -1.070217 5 6 0 0.371617 -0.182492 -1.389779 6 6 0 -0.691863 -1.004186 -1.070042 7 1 0 -0.630696 -2.056449 1.275688 8 1 0 1.324651 -0.650462 1.566932 9 1 0 1.324651 -0.650462 -1.566932 10 1 0 -1.686347 -0.598858 -1.095732 11 1 0 -0.630696 -2.056449 -1.275688 12 1 0 -1.686347 -0.598858 1.095732 13 1 0 1.241438 1.756635 1.276373 14 1 0 -0.557269 1.700449 1.096455 15 1 0 -0.557269 1.700449 -1.096455 16 1 0 1.241438 1.756635 -1.276373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350412 3.7583500 2.3801451 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295191142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=19757589. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540467310 A.U. after 13 cycles Convg = 0.4134D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.41D-11 3.70D-07 XBig12= 1.39D-01 2.18D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-11 3.70D-07 XBig12= 2.62D-02 7.18D-02. 24 vectors produced by pass 2 Test12= 7.41D-11 3.70D-07 XBig12= 3.42D-04 2.82D-03. 24 vectors produced by pass 3 Test12= 7.41D-11 3.70D-07 XBig12= 1.46D-06 2.21D-04. 19 vectors produced by pass 4 Test12= 7.41D-11 3.70D-07 XBig12= 5.33D-09 1.05D-05. 2 vectors produced by pass 5 Test12= 7.41D-11 3.70D-07 XBig12= 6.42D-12 5.53D-07. Inverted reduced A of dimension 117 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17903 -10.17903 -10.16595 Alpha occ. eigenvalues -- -10.16592 -0.80359 -0.75961 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45116 -0.43955 Alpha occ. eigenvalues -- -0.39944 -0.38163 -0.37374 -0.35304 -0.34428 Alpha occ. eigenvalues -- -0.33462 -0.23457 -0.20696 Alpha virt. eigenvalues -- 0.00100 0.02215 0.09750 0.11801 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14696 0.17900 0.18949 0.19802 Alpha virt. eigenvalues -- 0.20298 0.23938 0.24202 0.26938 0.33067 Alpha virt. eigenvalues -- 0.36952 0.41461 0.48177 0.50551 0.54227 Alpha virt. eigenvalues -- 0.55708 0.55978 0.57931 0.61233 0.62064 Alpha virt. eigenvalues -- 0.64043 0.64993 0.67847 0.72208 0.74152 Alpha virt. eigenvalues -- 0.78739 0.80566 0.84667 0.86291 0.88312 Alpha virt. eigenvalues -- 0.88541 0.89230 0.90483 0.91759 0.93643 Alpha virt. eigenvalues -- 0.95248 0.96988 0.99365 1.02557 1.13148 Alpha virt. eigenvalues -- 1.15340 1.22143 1.24566 1.29275 1.42461 Alpha virt. eigenvalues -- 1.52181 1.55510 1.56352 1.63376 1.66395 Alpha virt. eigenvalues -- 1.73482 1.77622 1.82335 1.86826 1.91875 Alpha virt. eigenvalues -- 1.97192 2.03262 2.05906 2.07528 2.10046 Alpha virt. eigenvalues -- 2.10198 2.17874 2.19788 2.27056 2.27208 Alpha virt. eigenvalues -- 2.32441 2.33685 2.38867 2.52125 2.53133 Alpha virt. eigenvalues -- 2.59516 2.60999 2.77424 2.82979 2.87294 Alpha virt. eigenvalues -- 2.92566 4.14229 4.27746 4.31846 4.40360 Alpha virt. eigenvalues -- 4.43179 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096579 0.575887 -0.041910 -0.025129 -0.029064 0.108817 2 C 0.575887 4.717854 0.575945 -0.029052 -0.050045 -0.029064 3 C -0.041910 0.575945 5.096500 0.108739 -0.029052 -0.025129 4 C -0.025129 -0.029052 0.108739 5.096500 0.575945 -0.041910 5 C -0.029064 -0.050045 -0.029052 0.575945 4.717854 0.575887 6 C 0.108817 -0.029064 -0.025129 -0.041910 0.575887 5.096579 7 H 0.366587 -0.025941 0.005720 0.000257 0.000407 -0.008868 8 H -0.056206 0.380606 -0.056221 0.000436 -0.001401 0.000435 9 H 0.000435 -0.001401 0.000436 -0.056221 0.380606 -0.056206 10 H -0.014702 -0.001678 0.001410 -0.009743 -0.035270 0.372689 11 H -0.008868 0.000407 0.000257 0.005720 -0.025941 0.366587 12 H 0.372689 -0.035270 -0.009743 0.001410 -0.001678 -0.014702 13 H 0.005720 -0.025941 0.366578 -0.008858 0.000406 0.000257 14 H -0.009747 -0.035289 0.372684 -0.014658 -0.001677 0.001409 15 H 0.001409 -0.001677 -0.014658 0.372684 -0.035289 -0.009747 16 H 0.000257 0.000406 -0.008858 0.366578 -0.025941 0.005720 7 8 9 10 11 12 1 C 0.366587 -0.056206 0.000435 -0.014702 -0.008868 0.372689 2 C -0.025941 0.380606 -0.001401 -0.001678 0.000407 -0.035270 3 C 0.005720 -0.056221 0.000436 0.001410 0.000257 -0.009743 4 C 0.000257 0.000436 -0.056221 -0.009743 0.005720 0.001410 5 C 0.000407 -0.001401 0.380606 -0.035270 -0.025941 -0.001678 6 C -0.008868 0.000435 -0.056206 0.372689 0.366587 -0.014702 7 H 0.567269 -0.007521 0.000077 0.001115 -0.002170 -0.042033 8 H -0.007521 0.619689 -0.000457 -0.000072 0.000077 0.006184 9 H 0.000077 -0.000457 0.619689 0.006184 -0.007521 -0.000072 10 H 0.001115 -0.000072 0.006184 0.574865 -0.042033 -0.005140 11 H -0.002170 0.000077 -0.007521 -0.042033 0.567269 0.001115 12 H -0.042033 0.006184 -0.000072 -0.005140 0.001115 0.574865 13 H -0.000240 -0.007522 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006186 -0.000072 -0.000226 -0.000011 0.005330 15 H -0.000011 -0.000072 0.006186 0.005330 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007522 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009747 0.001409 0.000257 2 C -0.025941 -0.035289 -0.001677 0.000406 3 C 0.366578 0.372684 -0.014658 -0.008858 4 C -0.008858 -0.014658 0.372684 0.366578 5 C 0.000406 -0.001677 -0.035289 -0.025941 6 C 0.000257 0.001409 -0.009747 0.005720 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007522 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007522 10 H -0.000011 -0.000226 0.005330 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005330 -0.000226 -0.000011 13 H 0.567307 -0.042051 0.001112 -0.002160 14 H -0.042051 0.574890 -0.005123 0.001112 15 H 0.001112 -0.005123 0.574890 -0.042051 16 H -0.002160 0.001112 -0.042051 0.567307 Mulliken atomic charges: 1 1 C -0.342754 2 C -0.015746 3 C -0.342698 4 C -0.342698 5 C -0.015746 6 C -0.342754 7 H 0.145407 8 H 0.115780 9 H 0.115780 10 H 0.147334 11 H 0.145407 12 H 0.147334 13 H 0.145381 14 H 0.147296 15 H 0.147296 16 H 0.145381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050013 2 C 0.100035 3 C -0.050022 4 C -0.050022 5 C 0.100035 6 C -0.050013 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861027 2 C -0.425330 3 C -0.861393 4 C -0.861393 5 C -0.425330 6 C -0.861027 7 H 0.496083 8 H 0.400031 9 H 0.400031 10 H 0.377640 11 H 0.496083 12 H 0.377640 13 H 0.496227 14 H 0.377769 15 H 0.377769 16 H 0.496227 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012696 2 C -0.025299 3 C 0.012603 4 C 0.012603 5 C -0.025299 6 C 0.012696 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= 0.0241 Z= 0.0000 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4851 YY= -35.5236 ZZ= -42.6493 XY= -0.0250 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4009 YY= 2.3624 ZZ= -4.7633 XY= -0.0250 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0099 YYY= -1.6041 ZZZ= 0.0000 XYY= 0.3950 XXY= 1.4095 XXZ= 0.0000 XZZ= 1.9456 YZZ= -0.9485 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2088 YYYY= -270.5954 ZZZZ= -413.3945 XXXY= -43.9546 XXXZ= 0.0000 YYYX= -42.3570 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6928 XXZZ= -83.3775 YYZZ= -108.0342 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9592 N-N= 2.288295191142D+02 E-N=-1.000078739085D+03 KE= 2.325252832290D+02 Symmetry A' KE= 1.161677819025D+02 Symmetry A" KE= 1.163575013265D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.161 21.240 122.989 0.000 0.000 117.752 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130164 0.002404287 -0.002492194 2 6 0.001953566 -0.000922687 0.009691884 3 6 -0.001920212 -0.001427863 -0.002640728 4 6 -0.001920212 -0.001427863 0.002640728 5 6 0.001953566 -0.000922687 -0.009691884 6 6 -0.000130164 0.002404287 0.002492194 7 1 0.000238230 0.009088989 0.002888170 8 1 -0.009157212 0.004488664 0.000973191 9 1 -0.009157212 0.004488664 -0.000973191 10 1 0.008500902 -0.003019513 -0.000744303 11 1 0.000238230 0.009088989 -0.002888170 12 1 0.008500902 -0.003019513 0.000744303 13 1 -0.007053657 -0.005723178 0.002866056 14 1 0.007568546 -0.004888699 0.000750614 15 1 0.007568546 -0.004888699 -0.000750614 16 1 -0.007053657 -0.005723178 -0.002866056 ------------------------------------------------------------------- Cartesian Forces: Max 0.009691884 RMS 0.004889068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012578551 RMS 0.002977608 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01571 0.00116 0.00443 0.00493 0.00623 Eigenvalues --- 0.01015 0.01163 0.01266 0.01440 0.01467 Eigenvalues --- 0.01485 0.01618 0.01643 0.01710 0.02337 Eigenvalues --- 0.02359 0.03276 0.04487 0.05584 0.06126 Eigenvalues --- 0.07579 0.07618 0.08256 0.08718 0.08861 Eigenvalues --- 0.09428 0.09566 0.09754 0.28353 0.28828 Eigenvalues --- 0.28966 0.29087 0.29510 0.30032 0.32368 Eigenvalues --- 0.33125 0.37124 0.37899 0.38506 0.38940 Eigenvalues --- 0.40706 0.53914 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 -0.33812 0.33657 -0.22843 -0.22843 0.22739 R22 D51 D24 D14 D59 1 0.22739 -0.13383 0.13383 0.13345 -0.13345 RFO step: Lambda0=1.795220065D-07 Lambda=-4.53306650D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01737283 RMS(Int)= 0.00009014 Iteration 2 RMS(Cart)= 0.00005383 RMS(Int)= 0.00003398 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003398 ClnCor: largest displacement from symmetrization is 7.99D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.01253 0.00000 0.02324 0.02324 2.63380 R2 4.04417 -0.00131 0.00000 0.05776 0.05774 4.10191 R3 2.02940 0.00683 0.00000 0.02332 0.02328 2.05268 R4 4.56824 0.00202 0.00000 0.05221 0.05215 4.62039 R5 4.85974 0.00272 0.00000 0.08441 0.08448 4.94421 R6 2.02998 0.00671 0.00000 0.02270 0.02273 2.05271 R7 2.61051 0.01258 0.00000 0.02286 0.02286 2.63337 R8 5.25260 0.00320 0.00000 0.10542 0.10543 5.35803 R9 2.03412 0.01022 0.00000 0.02632 0.02632 2.06043 R10 4.04483 -0.00135 0.00000 0.05987 0.05986 4.10469 R11 2.02943 0.00683 0.00000 0.02330 0.02325 2.05268 R12 2.03005 0.00671 0.00000 0.02262 0.02266 2.05271 R13 4.56978 0.00200 0.00000 0.05293 0.05287 4.62265 R14 4.86116 0.00270 0.00000 0.08532 0.08539 4.94655 R15 2.61051 0.01258 0.00000 0.02286 0.02286 2.63337 R16 4.86116 0.00270 0.00000 0.08532 0.08539 4.94655 R17 4.56978 0.00200 0.00000 0.05293 0.05287 4.62265 R18 2.03005 0.00671 0.00000 0.02262 0.02266 2.05271 R19 2.02943 0.00683 0.00000 0.02330 0.02325 2.05268 R20 2.61056 0.01253 0.00000 0.02324 0.02324 2.63380 R21 2.03412 0.01022 0.00000 0.02632 0.02632 2.06043 R22 4.85974 0.00272 0.00000 0.08441 0.08448 4.94421 R23 2.02998 0.00671 0.00000 0.02270 0.02273 2.05271 R24 2.02940 0.00683 0.00000 0.02332 0.02328 2.05268 R25 4.56824 0.00202 0.00000 0.05221 0.05215 4.62039 A1 1.80436 -0.00025 0.00000 0.00726 0.00721 1.81158 A2 2.08822 0.00086 0.00000 0.00044 0.00039 2.08861 A3 2.00901 0.00049 0.00000 0.00594 0.00588 2.01489 A4 2.02215 0.00064 0.00000 0.00804 0.00802 2.03017 A5 2.07455 0.00048 0.00000 -0.00103 -0.00104 2.07351 A6 1.93829 -0.00012 0.00000 0.00718 0.00711 1.94540 A7 1.34117 -0.00127 0.00000 0.01463 0.01458 1.35575 A8 2.00189 -0.00129 0.00000 -0.00641 -0.00644 1.99545 A9 0.73950 0.00188 0.00000 -0.00454 -0.00453 0.73497 A10 1.13439 -0.00138 0.00000 -0.00557 -0.00554 1.12885 A11 1.77034 0.00003 0.00000 -0.00909 -0.00906 1.76129 A12 2.12367 0.00101 0.00000 0.00415 0.00404 2.12770 A13 1.33723 0.00025 0.00000 -0.00726 -0.00721 1.33002 A14 2.05002 -0.00051 0.00000 -0.00484 -0.00485 2.04517 A15 1.33735 0.00025 0.00000 -0.00688 -0.00683 1.33052 A16 2.04995 -0.00051 0.00000 -0.00492 -0.00493 2.04502 A17 1.73613 -0.00030 0.00000 0.00146 0.00140 1.73752 A18 1.80424 -0.00025 0.00000 0.00688 0.00683 1.81107 A19 2.08836 0.00083 0.00000 0.00037 0.00033 2.08870 A20 2.07427 0.00051 0.00000 -0.00043 -0.00045 2.07382 A21 2.00877 0.00051 0.00000 0.00572 0.00566 2.01443 A22 2.02207 0.00064 0.00000 0.00750 0.00748 2.02955 A23 2.00159 -0.00129 0.00000 -0.00610 -0.00612 1.99546 A24 1.93862 -0.00011 0.00000 0.00664 0.00658 1.94520 A25 1.34182 -0.00127 0.00000 0.01405 0.01400 1.35582 A26 1.13505 -0.00138 0.00000 -0.00613 -0.00609 1.12896 A27 1.77070 0.00004 0.00000 -0.00965 -0.00962 1.76108 A28 0.73920 0.00188 0.00000 -0.00461 -0.00460 0.73460 A29 1.80424 -0.00025 0.00000 0.00688 0.00683 1.81107 A30 2.02207 0.00064 0.00000 0.00750 0.00748 2.02955 A31 2.00877 0.00051 0.00000 0.00572 0.00566 2.01443 A32 2.07427 0.00051 0.00000 -0.00043 -0.00045 2.07382 A33 2.08836 0.00083 0.00000 0.00037 0.00033 2.08870 A34 0.73920 0.00188 0.00000 -0.00461 -0.00460 0.73460 A35 1.77070 0.00004 0.00000 -0.00965 -0.00962 1.76108 A36 1.34182 -0.00127 0.00000 0.01405 0.01400 1.35582 A37 1.13505 -0.00138 0.00000 -0.00613 -0.00609 1.12896 A38 1.93862 -0.00011 0.00000 0.00664 0.00658 1.94520 A39 2.00159 -0.00129 0.00000 -0.00610 -0.00612 1.99546 A40 1.33735 0.00025 0.00000 -0.00688 -0.00683 1.33052 A41 1.33723 0.00025 0.00000 -0.00726 -0.00721 1.33002 A42 1.73613 -0.00030 0.00000 0.00146 0.00140 1.73752 A43 2.12367 0.00101 0.00000 0.00415 0.00404 2.12770 A44 2.04995 -0.00051 0.00000 -0.00492 -0.00493 2.04502 A45 2.05002 -0.00051 0.00000 -0.00484 -0.00485 2.04517 A46 1.80436 -0.00025 0.00000 0.00726 0.00721 1.81158 A47 2.02215 0.00064 0.00000 0.00804 0.00802 2.03017 A48 2.07455 0.00048 0.00000 -0.00103 -0.00104 2.07351 A49 2.08822 0.00086 0.00000 0.00044 0.00039 2.08861 A50 2.00901 0.00049 0.00000 0.00594 0.00588 2.01489 A51 1.77034 0.00003 0.00000 -0.00909 -0.00906 1.76129 A52 1.34117 -0.00127 0.00000 0.01463 0.01458 1.35575 A53 0.73950 0.00188 0.00000 -0.00454 -0.00453 0.73497 A54 2.00189 -0.00129 0.00000 -0.00641 -0.00644 1.99545 A55 1.13439 -0.00138 0.00000 -0.00557 -0.00554 1.12885 A56 1.93829 -0.00012 0.00000 0.00718 0.00711 1.94540 D1 1.13049 -0.00004 0.00000 -0.01701 -0.01702 1.11347 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63787 0.00011 0.00000 0.00101 0.00101 -1.63686 D4 3.07158 0.00018 0.00000 0.00203 0.00202 3.07361 D5 1.94109 0.00022 0.00000 0.01904 0.01904 1.96013 D6 0.30322 0.00033 0.00000 0.02005 0.02005 0.32327 D7 0.69231 -0.00136 0.00000 -0.01867 -0.01869 0.67362 D8 -0.43818 -0.00132 0.00000 -0.00166 -0.00167 -0.43986 D9 -2.07605 -0.00121 0.00000 -0.00065 -0.00066 -2.07672 D10 1.51595 0.00099 0.00000 -0.02091 -0.02094 1.49501 D11 0.38546 0.00103 0.00000 -0.00390 -0.00392 0.38153 D12 -1.25241 0.00114 0.00000 -0.00290 -0.00291 -1.25533 D13 -0.60019 -0.00009 0.00000 -0.01432 -0.01433 -0.61452 D14 -1.73068 -0.00006 0.00000 0.00269 0.00269 -1.72799 D15 2.91464 0.00006 0.00000 0.00370 0.00370 2.91833 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.13043 0.00003 0.00000 0.01720 0.01720 -1.11322 D18 -3.07210 -0.00018 0.00000 -0.00079 -0.00078 -3.07288 D19 0.60069 0.00011 0.00000 0.01372 0.01373 0.61442 D20 -0.69240 0.00135 0.00000 0.01863 0.01864 -0.67376 D21 -1.51563 -0.00100 0.00000 0.02111 0.02113 -1.49450 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94167 -0.00021 0.00000 -0.01799 -0.01798 -1.95965 D24 1.73112 0.00007 0.00000 -0.00348 -0.00347 1.72764 D25 0.43803 0.00132 0.00000 0.00143 0.00144 0.43947 D26 -0.38521 -0.00104 0.00000 0.00391 0.00392 -0.38128 D27 1.63795 -0.00012 0.00000 -0.00080 -0.00080 1.63714 D28 -0.30372 -0.00033 0.00000 -0.01879 -0.01879 -0.32251 D29 -2.91412 -0.00004 0.00000 -0.00428 -0.00428 -2.91840 D30 2.07597 0.00120 0.00000 0.00063 0.00064 2.07661 D31 1.25274 -0.00115 0.00000 0.00311 0.00312 1.25586 D32 2.22863 0.00091 0.00000 0.01157 0.01157 2.24021 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02731 0.00045 0.00000 0.00575 0.00576 -2.02155 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22863 -0.00091 0.00000 -0.01157 -0.01157 -2.24021 D37 2.02724 -0.00046 0.00000 -0.00581 -0.00582 2.02143 D38 -2.02724 0.00046 0.00000 0.00581 0.00582 -2.02143 D39 2.02731 -0.00045 0.00000 -0.00575 -0.00576 2.02155 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.13043 -0.00003 0.00000 -0.01720 -0.01720 1.11322 D44 -1.63795 0.00012 0.00000 0.00080 0.00080 -1.63714 D45 0.38521 0.00104 0.00000 -0.00391 -0.00392 0.38128 D46 1.51563 0.00100 0.00000 -0.02111 -0.02113 1.49450 D47 -1.25274 0.00115 0.00000 -0.00311 -0.00312 -1.25586 D48 -0.43803 -0.00132 0.00000 -0.00143 -0.00144 -0.43947 D49 0.69240 -0.00135 0.00000 -0.01863 -0.01864 0.67376 D50 -2.07597 -0.00120 0.00000 -0.00063 -0.00064 -2.07661 D51 -1.73112 -0.00007 0.00000 0.00348 0.00347 -1.72764 D52 -0.60069 -0.00011 0.00000 -0.01372 -0.01373 -0.61442 D53 2.91412 0.00004 0.00000 0.00428 0.00428 2.91840 D54 1.94167 0.00021 0.00000 0.01799 0.01798 1.95965 D55 3.07210 0.00018 0.00000 0.00079 0.00078 3.07288 D56 0.30372 0.00033 0.00000 0.01879 0.01879 0.32251 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38546 -0.00103 0.00000 0.00390 0.00392 -0.38153 D59 1.73068 0.00006 0.00000 -0.00269 -0.00269 1.72799 D60 -1.94109 -0.00022 0.00000 -0.01904 -0.01904 -1.96013 D61 0.43818 0.00132 0.00000 0.00166 0.00167 0.43986 D62 -1.13049 0.00004 0.00000 0.01701 0.01702 -1.11347 D63 -1.51595 -0.00099 0.00000 0.02091 0.02094 -1.49501 D64 0.60019 0.00009 0.00000 0.01432 0.01433 0.61452 D65 -3.07158 -0.00018 0.00000 -0.00203 -0.00202 -3.07361 D66 -0.69231 0.00136 0.00000 0.01867 0.01869 -0.67362 D67 1.63787 -0.00011 0.00000 -0.00101 -0.00101 1.63686 D68 1.25241 -0.00114 0.00000 0.00290 0.00291 1.25533 D69 -2.91464 -0.00006 0.00000 -0.00370 -0.00370 -2.91833 D70 -0.30322 -0.00033 0.00000 -0.02005 -0.02005 -0.32327 D71 2.07605 0.00121 0.00000 0.00065 0.00066 2.07672 Item Value Threshold Converged? Maximum Force 0.012579 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.059886 0.001800 NO RMS Displacement 0.017362 0.001200 NO Predicted change in Energy=-2.440753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695992 1.015612 1.085319 2 6 0 -0.370214 0.181776 1.417674 3 6 0 -0.377936 -1.171689 1.086055 4 6 0 -0.377936 -1.171689 -1.086055 5 6 0 -0.370214 0.181776 -1.417674 6 6 0 0.695992 1.015612 -1.085319 7 1 0 0.636676 2.077738 1.305023 8 1 0 -1.335404 0.655584 1.598622 9 1 0 -1.335404 0.655584 -1.598622 10 1 0 1.703499 0.610062 -1.105232 11 1 0 0.636676 2.077738 -1.305023 12 1 0 1.703499 0.610062 1.105232 13 1 0 -1.254714 -1.774145 1.305625 14 1 0 0.558953 -1.721034 1.105828 15 1 0 0.558953 -1.721034 -1.105828 16 1 0 -1.254714 -1.774145 -1.305625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393749 0.000000 3 C 2.436720 1.393520 0.000000 4 C 3.263812 2.846152 2.172110 0.000000 5 C 2.845531 2.835347 2.846152 1.393520 0.000000 6 C 2.170637 2.845531 3.263812 2.436720 1.393749 7 H 1.086233 2.149695 3.411182 4.159984 3.467214 8 H 2.125952 1.090334 2.125652 3.385729 3.202206 9 H 3.385222 3.202206 3.385729 2.125652 1.090334 10 H 2.445006 3.293746 3.508382 2.739959 2.140405 11 H 2.616365 3.467214 4.159984 3.411182 2.149695 12 H 1.086250 2.140405 2.739959 3.508382 3.293746 13 H 3.411237 2.149541 1.086234 2.617600 3.467611 14 H 2.740152 2.140394 1.086247 2.446199 3.294252 15 H 3.508438 3.294252 2.446199 1.086247 2.140394 16 H 4.159881 3.467611 2.617600 1.086234 2.149541 6 7 8 9 10 6 C 0.000000 7 H 2.616365 0.000000 8 H 3.385222 2.449045 0.000000 9 H 2.125952 3.787186 3.197244 0.000000 10 H 1.086250 3.016872 4.067903 3.079032 0.000000 11 H 1.086233 2.610046 3.787186 2.449045 1.825405 12 H 2.445006 1.825405 3.079032 4.067903 2.210463 13 H 4.159881 4.291196 2.448662 3.787446 4.499744 14 H 3.508438 3.804786 3.078920 4.068286 3.410686 15 H 2.740152 4.499880 4.068286 3.078920 2.596921 16 H 3.411237 5.022932 3.787446 2.448662 3.804685 11 12 13 14 15 11 H 0.000000 12 H 3.016872 0.000000 13 H 5.022932 3.804685 0.000000 14 H 4.499880 2.596921 1.825411 0.000000 15 H 3.804786 3.410686 3.017832 2.211655 0.000000 16 H 4.291196 4.499744 2.611250 3.017832 1.825411 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177343 -1.218379 1.085319 2 6 0 0.412233 0.000012 1.417674 3 6 0 -0.177343 1.218341 1.086055 4 6 0 -0.177343 1.218341 -1.086055 5 6 0 0.412233 0.000012 -1.417674 6 6 0 -0.177343 -1.218379 -1.085319 7 1 0 0.344009 -2.145645 1.305023 8 1 0 1.487448 0.000087 1.598622 9 1 0 1.487448 0.000087 -1.598622 10 1 0 -1.260460 -1.298376 -1.105232 11 1 0 0.344009 -2.145645 -1.305023 12 1 0 -1.260460 -1.298376 1.105232 13 1 0 0.344170 2.145550 1.305625 14 1 0 -1.260445 1.298544 1.105828 15 1 0 -1.260445 1.298544 -1.105828 16 1 0 0.344170 2.145550 -1.305625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4514823 3.6440897 2.3143555 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1277518721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542968693 A.U. after 14 cycles Convg = 0.9329D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363081 0.000104995 0.000382560 2 6 0.000573309 -0.000314533 0.001440504 3 6 -0.000309117 0.000229312 0.000551471 4 6 -0.000309117 0.000229312 -0.000551471 5 6 0.000573309 -0.000314533 -0.001440504 6 6 -0.000363081 0.000104995 -0.000382560 7 1 0.000049793 0.000496826 0.000632335 8 1 -0.000459555 0.000240162 0.000008713 9 1 -0.000459555 0.000240162 -0.000008713 10 1 0.000461252 -0.000153970 -0.000271599 11 1 0.000049793 0.000496826 -0.000632335 12 1 0.000461252 -0.000153970 0.000271599 13 1 -0.000364809 -0.000341564 0.000620979 14 1 0.000412208 -0.000261229 0.000216904 15 1 0.000412208 -0.000261229 -0.000216904 16 1 -0.000364809 -0.000341564 -0.000620979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440504 RMS 0.000474035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626892 RMS 0.000170970 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01572 0.00116 0.00434 0.00493 0.00623 Eigenvalues --- 0.01015 0.01163 0.01287 0.01440 0.01467 Eigenvalues --- 0.01485 0.01618 0.01643 0.01707 0.02337 Eigenvalues --- 0.02338 0.03276 0.04487 0.05583 0.06125 Eigenvalues --- 0.07578 0.07618 0.08254 0.08717 0.08860 Eigenvalues --- 0.09428 0.09565 0.09752 0.28352 0.28826 Eigenvalues --- 0.28965 0.29021 0.29459 0.30030 0.32367 Eigenvalues --- 0.33124 0.37123 0.37827 0.38506 0.38938 Eigenvalues --- 0.40703 0.53736 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R22 1 0.34160 -0.33676 0.23100 0.23100 -0.22598 R5 D51 D24 R13 R17 1 -0.22598 0.13355 -0.13355 0.13339 0.13339 RFO step: Lambda0=3.117134213D-07 Lambda=-1.97817797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789157 RMS(Int)= 0.00003371 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00002310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002310 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 0.00048 0.00000 -0.00039 -0.00039 2.63341 R2 4.10191 0.00026 0.00000 0.05155 0.05155 4.15346 R3 2.05268 0.00032 0.00000 0.00157 0.00151 2.05419 R4 4.62039 0.00033 0.00000 0.03342 0.03341 4.65380 R5 4.94421 0.00050 0.00000 0.05521 0.05524 4.99946 R6 2.05271 0.00028 0.00000 0.00139 0.00138 2.05409 R7 2.63337 0.00046 0.00000 0.00026 0.00026 2.63363 R8 5.35803 0.00063 0.00000 0.03233 0.03235 5.39038 R9 2.06043 0.00051 0.00000 0.00179 0.00179 2.06222 R10 4.10469 0.00030 0.00000 0.04740 0.04740 4.15209 R11 2.05268 0.00031 0.00000 0.00158 0.00153 2.05421 R12 2.05271 0.00028 0.00000 0.00140 0.00139 2.05410 R13 4.62265 0.00033 0.00000 0.03036 0.03035 4.65300 R14 4.94655 0.00052 0.00000 0.05204 0.05207 4.99862 R15 2.63337 0.00046 0.00000 0.00026 0.00026 2.63363 R16 4.94655 0.00052 0.00000 0.05204 0.05207 4.99862 R17 4.62265 0.00033 0.00000 0.03036 0.03035 4.65300 R18 2.05271 0.00028 0.00000 0.00140 0.00139 2.05410 R19 2.05268 0.00031 0.00000 0.00158 0.00153 2.05421 R20 2.63380 0.00048 0.00000 -0.00039 -0.00039 2.63341 R21 2.06043 0.00051 0.00000 0.00179 0.00179 2.06222 R22 4.94421 0.00050 0.00000 0.05521 0.05524 4.99946 R23 2.05271 0.00028 0.00000 0.00139 0.00138 2.05409 R24 2.05268 0.00032 0.00000 0.00157 0.00151 2.05419 R25 4.62039 0.00033 0.00000 0.03342 0.03341 4.65380 A1 1.81158 0.00003 0.00000 -0.00372 -0.00372 1.80786 A2 2.08861 0.00001 0.00000 0.00067 0.00067 2.08929 A3 2.01489 0.00004 0.00000 -0.00490 -0.00488 2.01000 A4 2.03017 0.00005 0.00000 -0.00536 -0.00535 2.02482 A5 2.07351 0.00001 0.00000 0.00180 0.00178 2.07528 A6 1.94540 0.00003 0.00000 0.00285 0.00285 1.94825 A7 1.35575 0.00002 0.00000 0.00934 0.00931 1.36506 A8 1.99545 -0.00005 0.00000 0.00103 0.00101 1.99646 A9 0.73497 0.00003 0.00000 -0.00673 -0.00670 0.72827 A10 1.12885 -0.00005 0.00000 -0.00418 -0.00418 1.12467 A11 1.76129 -0.00003 0.00000 -0.00884 -0.00884 1.75244 A12 2.12770 0.00006 0.00000 0.00507 0.00508 2.13278 A13 1.33002 -0.00003 0.00000 0.00372 0.00372 1.33373 A14 2.04517 -0.00005 0.00000 -0.00069 -0.00073 2.04445 A15 1.33052 -0.00002 0.00000 0.00297 0.00296 1.33348 A16 2.04502 -0.00004 0.00000 -0.00046 -0.00049 2.04453 A17 1.73752 0.00000 0.00000 0.00445 0.00446 1.74199 A18 1.81107 0.00002 0.00000 -0.00297 -0.00296 1.80811 A19 2.08870 0.00002 0.00000 0.00048 0.00049 2.08919 A20 2.07382 0.00001 0.00000 0.00127 0.00125 2.07508 A21 2.01443 0.00003 0.00000 -0.00423 -0.00422 2.01021 A22 2.02955 0.00005 0.00000 -0.00445 -0.00444 2.02511 A23 1.99546 -0.00005 0.00000 0.00094 0.00093 1.99639 A24 1.94520 0.00002 0.00000 0.00330 0.00330 1.94849 A25 1.35582 0.00002 0.00000 0.00945 0.00942 1.36524 A26 1.12896 -0.00007 0.00000 -0.00415 -0.00415 1.12481 A27 1.76108 -0.00005 0.00000 -0.00839 -0.00839 1.75268 A28 0.73460 0.00003 0.00000 -0.00623 -0.00621 0.72839 A29 1.81107 0.00002 0.00000 -0.00297 -0.00296 1.80811 A30 2.02955 0.00005 0.00000 -0.00445 -0.00444 2.02511 A31 2.01443 0.00003 0.00000 -0.00423 -0.00422 2.01021 A32 2.07382 0.00001 0.00000 0.00127 0.00125 2.07508 A33 2.08870 0.00002 0.00000 0.00048 0.00049 2.08919 A34 0.73460 0.00003 0.00000 -0.00623 -0.00621 0.72839 A35 1.76108 -0.00005 0.00000 -0.00839 -0.00839 1.75268 A36 1.35582 0.00002 0.00000 0.00945 0.00942 1.36524 A37 1.12896 -0.00007 0.00000 -0.00415 -0.00415 1.12481 A38 1.94520 0.00002 0.00000 0.00330 0.00330 1.94849 A39 1.99546 -0.00005 0.00000 0.00094 0.00093 1.99639 A40 1.33052 -0.00002 0.00000 0.00297 0.00296 1.33348 A41 1.33002 -0.00003 0.00000 0.00372 0.00372 1.33373 A42 1.73752 0.00000 0.00000 0.00445 0.00446 1.74199 A43 2.12770 0.00006 0.00000 0.00507 0.00508 2.13278 A44 2.04502 -0.00004 0.00000 -0.00046 -0.00049 2.04453 A45 2.04517 -0.00005 0.00000 -0.00069 -0.00073 2.04445 A46 1.81158 0.00003 0.00000 -0.00372 -0.00372 1.80786 A47 2.03017 0.00005 0.00000 -0.00536 -0.00535 2.02482 A48 2.07351 0.00001 0.00000 0.00180 0.00178 2.07528 A49 2.08861 0.00001 0.00000 0.00067 0.00067 2.08929 A50 2.01489 0.00004 0.00000 -0.00490 -0.00488 2.01000 A51 1.76129 -0.00003 0.00000 -0.00884 -0.00884 1.75244 A52 1.35575 0.00002 0.00000 0.00934 0.00931 1.36506 A53 0.73497 0.00003 0.00000 -0.00673 -0.00670 0.72827 A54 1.99545 -0.00005 0.00000 0.00103 0.00101 1.99646 A55 1.12885 -0.00005 0.00000 -0.00418 -0.00418 1.12467 A56 1.94540 0.00003 0.00000 0.00285 0.00285 1.94825 D1 1.11347 -0.00008 0.00000 0.00399 0.00399 1.11747 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63686 0.00000 0.00000 -0.00709 -0.00710 -1.64396 D4 3.07361 0.00000 0.00000 0.00707 0.00709 3.08069 D5 1.96013 0.00008 0.00000 0.00308 0.00309 1.96322 D6 0.32327 0.00008 0.00000 -0.00401 -0.00401 0.31926 D7 0.67362 -0.00012 0.00000 0.00786 0.00785 0.68147 D8 -0.43986 -0.00004 0.00000 0.00387 0.00386 -0.43600 D9 -2.07672 -0.00004 0.00000 -0.00322 -0.00325 -2.07996 D10 1.49501 -0.00007 0.00000 -0.00191 -0.00184 1.49317 D11 0.38153 0.00002 0.00000 -0.00590 -0.00583 0.37570 D12 -1.25533 0.00002 0.00000 -0.01299 -0.01293 -1.26826 D13 -0.61452 -0.00008 0.00000 0.01436 0.01435 -0.60016 D14 -1.72799 0.00000 0.00000 0.01037 0.01036 -1.71763 D15 2.91833 0.00000 0.00000 0.00327 0.00326 2.92159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11322 0.00008 0.00000 -0.00436 -0.00437 -1.11759 D18 -3.07288 0.00001 0.00000 -0.00835 -0.00837 -3.08124 D19 0.61442 0.00006 0.00000 -0.01403 -0.01403 0.60039 D20 -0.67376 0.00012 0.00000 -0.00768 -0.00768 -0.68143 D21 -1.49450 0.00007 0.00000 0.00119 0.00114 -1.49337 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.95965 -0.00007 0.00000 -0.00399 -0.00400 -1.96365 D24 1.72764 -0.00003 0.00000 -0.00967 -0.00966 1.71798 D25 0.43947 0.00004 0.00000 -0.00332 -0.00331 0.43616 D26 -0.38128 -0.00001 0.00000 0.00556 0.00550 -0.37578 D27 1.63714 0.00000 0.00000 0.00667 0.00668 1.64382 D28 -0.32251 -0.00007 0.00000 0.00268 0.00268 -0.31983 D29 -2.91840 -0.00003 0.00000 -0.00300 -0.00298 -2.92138 D30 2.07661 0.00004 0.00000 0.00335 0.00337 2.07998 D31 1.25586 -0.00001 0.00000 0.01222 0.01218 1.26804 D32 2.24021 0.00009 0.00000 0.00243 0.00245 2.24266 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02155 0.00005 0.00000 0.00131 0.00132 -2.02023 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24021 -0.00009 0.00000 -0.00243 -0.00245 -2.24266 D37 2.02143 -0.00004 0.00000 -0.00112 -0.00113 2.02029 D38 -2.02143 0.00004 0.00000 0.00112 0.00113 -2.02029 D39 2.02155 -0.00005 0.00000 -0.00131 -0.00132 2.02023 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11322 -0.00008 0.00000 0.00436 0.00437 1.11759 D44 -1.63714 0.00000 0.00000 -0.00667 -0.00668 -1.64382 D45 0.38128 0.00001 0.00000 -0.00556 -0.00550 0.37578 D46 1.49450 -0.00007 0.00000 -0.00119 -0.00114 1.49337 D47 -1.25586 0.00001 0.00000 -0.01222 -0.01218 -1.26804 D48 -0.43947 -0.00004 0.00000 0.00332 0.00331 -0.43616 D49 0.67376 -0.00012 0.00000 0.00768 0.00768 0.68143 D50 -2.07661 -0.00004 0.00000 -0.00335 -0.00337 -2.07998 D51 -1.72764 0.00003 0.00000 0.00967 0.00966 -1.71798 D52 -0.61442 -0.00006 0.00000 0.01403 0.01403 -0.60039 D53 2.91840 0.00003 0.00000 0.00300 0.00298 2.92138 D54 1.95965 0.00007 0.00000 0.00399 0.00400 1.96365 D55 3.07288 -0.00001 0.00000 0.00835 0.00837 3.08124 D56 0.32251 0.00007 0.00000 -0.00268 -0.00268 0.31983 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38153 -0.00002 0.00000 0.00590 0.00583 -0.37570 D59 1.72799 0.00000 0.00000 -0.01037 -0.01036 1.71763 D60 -1.96013 -0.00008 0.00000 -0.00308 -0.00309 -1.96322 D61 0.43986 0.00004 0.00000 -0.00387 -0.00386 0.43600 D62 -1.11347 0.00008 0.00000 -0.00399 -0.00399 -1.11747 D63 -1.49501 0.00007 0.00000 0.00191 0.00184 -1.49317 D64 0.61452 0.00008 0.00000 -0.01436 -0.01435 0.60016 D65 -3.07361 0.00000 0.00000 -0.00707 -0.00709 -3.08069 D66 -0.67362 0.00012 0.00000 -0.00786 -0.00785 -0.68147 D67 1.63686 0.00000 0.00000 0.00709 0.00710 1.64396 D68 1.25533 -0.00002 0.00000 0.01299 0.01293 1.26826 D69 -2.91833 0.00000 0.00000 -0.00327 -0.00326 -2.92159 D70 -0.32327 -0.00008 0.00000 0.00401 0.00401 -0.31926 D71 2.07672 0.00004 0.00000 0.00322 0.00325 2.07996 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.034772 0.001800 NO RMS Displacement 0.007896 0.001200 NO Predicted change in Energy=-1.013047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696317 1.017258 1.098958 2 6 0 -0.369712 0.181537 1.426233 3 6 0 -0.379171 -1.173029 1.098596 4 6 0 -0.379171 -1.173029 -1.098596 5 6 0 -0.369712 0.181537 -1.426233 6 6 0 0.696317 1.017258 -1.098958 7 1 0 0.636911 2.079202 1.323424 8 1 0 -1.334935 0.655533 1.612141 9 1 0 -1.334935 0.655533 -1.612141 10 1 0 1.704735 0.611705 -1.110894 11 1 0 0.636911 2.079202 -1.323424 12 1 0 1.704735 0.611705 1.110894 13 1 0 -1.255693 -1.775417 1.323320 14 1 0 0.558402 -1.722886 1.110781 15 1 0 0.558402 -1.722886 -1.110781 16 1 0 -1.255693 -1.775417 -1.323320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393541 0.000000 3 C 2.440089 1.393659 0.000000 4 C 3.283791 2.865258 2.197193 0.000000 5 C 2.865561 2.852467 2.865258 1.393659 0.000000 6 C 2.197917 2.865561 3.283791 2.440089 1.393541 7 H 1.087032 2.150580 3.414671 4.180384 3.489274 8 H 2.126073 1.091279 2.126229 3.406643 3.223049 9 H 3.406888 3.223049 3.406643 2.126229 1.091279 10 H 2.462687 3.305358 3.522753 2.743737 2.141918 11 H 2.645598 3.489274 4.180384 3.414671 2.150580 12 H 1.086978 2.141918 2.743737 3.522753 3.305358 13 H 3.414632 2.150632 1.087042 2.645154 3.489222 14 H 2.743639 2.141899 1.086984 2.462262 3.305248 15 H 3.522834 3.305248 2.462262 1.086984 2.141899 16 H 4.180527 3.489222 2.645154 1.087042 2.150632 6 7 8 9 10 6 C 0.000000 7 H 2.645598 0.000000 8 H 3.406888 2.449157 0.000000 9 H 2.126073 3.812158 3.224282 0.000000 10 H 1.086978 3.036396 4.081229 3.081032 0.000000 11 H 1.087032 2.646847 3.812158 2.449157 1.827283 12 H 2.462687 1.827283 3.081032 4.081229 2.221789 13 H 4.180527 4.294186 2.449329 3.812181 4.515294 14 H 3.522834 3.808839 3.081065 4.081165 3.420561 15 H 2.743639 4.515240 4.081165 3.081065 2.600845 16 H 3.414632 5.044332 3.812181 2.449329 3.808885 11 12 13 14 15 11 H 0.000000 12 H 3.036396 0.000000 13 H 5.044332 3.808885 0.000000 14 H 4.515240 2.600845 1.827258 0.000000 15 H 3.808839 3.420561 3.036206 2.221562 0.000000 16 H 4.294186 4.515294 2.646640 3.036206 1.827258 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176953 -1.220033 1.098958 2 6 0 0.411591 -0.000007 1.426233 3 6 0 -0.176953 1.220056 1.098596 4 6 0 -0.176953 1.220056 -1.098596 5 6 0 0.411591 -0.000007 -1.426233 6 6 0 -0.176953 -1.220033 -1.098958 7 1 0 0.344431 -2.147077 1.323424 8 1 0 1.486918 -0.000048 1.612141 9 1 0 1.486918 -0.000048 -1.612141 10 1 0 -1.260886 -1.300465 -1.110894 11 1 0 0.344431 -2.147077 -1.323424 12 1 0 -1.260886 -1.300465 1.110894 13 1 0 0.344328 2.147109 1.323320 14 1 0 -1.260897 1.300380 1.110781 15 1 0 -1.260897 1.300380 -1.110781 16 1 0 0.344328 2.147109 -1.323320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426267 3.5855121 2.2878841 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3496572616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543086394 A.U. after 11 cycles Convg = 0.3697D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054176 -0.000084069 0.000242563 2 6 0.000037550 0.000008135 0.000248451 3 6 0.000033999 0.000077268 0.000166354 4 6 0.000033999 0.000077268 -0.000166354 5 6 0.000037550 0.000008135 -0.000248451 6 6 -0.000054176 -0.000084069 -0.000242563 7 1 0.000001798 -0.000031720 0.000101300 8 1 0.000081034 -0.000046801 -0.000044151 9 1 0.000081034 -0.000046801 0.000044151 10 1 -0.000066440 0.000023483 -0.000045144 11 1 0.000001798 -0.000031720 -0.000101300 12 1 -0.000066440 0.000023483 0.000045144 13 1 0.000029092 0.000020241 0.000094596 14 1 -0.000062857 0.000033461 0.000059611 15 1 -0.000062857 0.000033461 -0.000059611 16 1 0.000029092 0.000020241 -0.000094596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248451 RMS 0.000094572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139830 RMS 0.000038721 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01573 0.00116 0.00377 0.00493 0.00621 Eigenvalues --- 0.01015 0.01163 0.01259 0.01439 0.01467 Eigenvalues --- 0.01485 0.01618 0.01643 0.01662 0.02297 Eigenvalues --- 0.02337 0.03276 0.04487 0.05584 0.06123 Eigenvalues --- 0.07578 0.07617 0.08254 0.08716 0.08860 Eigenvalues --- 0.09428 0.09565 0.09750 0.28351 0.28824 Eigenvalues --- 0.28963 0.29020 0.29451 0.30027 0.32365 Eigenvalues --- 0.33121 0.37122 0.37823 0.38506 0.38937 Eigenvalues --- 0.40700 0.53706 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.33928 -0.33919 0.22911 0.22911 -0.22886 R14 D14 D59 D51 D24 1 -0.22886 0.13330 -0.13330 -0.13320 0.13320 RFO step: Lambda0=5.482287327D-08 Lambda=-1.26114348D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220843 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.00014 0.00000 -0.00057 -0.00057 2.63284 R2 4.15346 0.00012 0.00000 0.01574 0.01574 4.16920 R3 2.05419 -0.00005 0.00000 -0.00009 -0.00009 2.05410 R4 4.65380 0.00005 0.00000 0.01033 0.01033 4.66413 R5 4.99946 0.00009 0.00000 0.01540 0.01540 5.01486 R6 2.05409 -0.00008 0.00000 -0.00023 -0.00023 2.05386 R7 2.63363 -0.00012 0.00000 -0.00078 -0.00078 2.63285 R8 5.39038 0.00014 0.00000 0.00796 0.00796 5.39834 R9 2.06222 -0.00010 0.00000 -0.00024 -0.00024 2.06198 R10 4.15209 0.00010 0.00000 0.01707 0.01707 4.16916 R11 2.05421 -0.00005 0.00000 -0.00011 -0.00012 2.05409 R12 2.05410 -0.00008 0.00000 -0.00024 -0.00024 2.05386 R13 4.65300 0.00005 0.00000 0.01105 0.01105 4.66405 R14 4.99862 0.00008 0.00000 0.01609 0.01610 5.01471 R15 2.63363 -0.00012 0.00000 -0.00078 -0.00078 2.63285 R16 4.99862 0.00008 0.00000 0.01609 0.01610 5.01471 R17 4.65300 0.00005 0.00000 0.01105 0.01105 4.66405 R18 2.05410 -0.00008 0.00000 -0.00024 -0.00024 2.05386 R19 2.05421 -0.00005 0.00000 -0.00011 -0.00012 2.05409 R20 2.63341 -0.00014 0.00000 -0.00057 -0.00057 2.63284 R21 2.06222 -0.00010 0.00000 -0.00024 -0.00024 2.06198 R22 4.99946 0.00009 0.00000 0.01540 0.01540 5.01486 R23 2.05409 -0.00008 0.00000 -0.00023 -0.00023 2.05386 R24 2.05419 -0.00005 0.00000 -0.00009 -0.00009 2.05410 R25 4.65380 0.00005 0.00000 0.01033 0.01033 4.66413 A1 1.80786 0.00002 0.00000 -0.00147 -0.00147 1.80639 A2 2.08929 -0.00001 0.00000 0.00029 0.00029 2.08957 A3 2.01000 0.00000 0.00000 -0.00183 -0.00183 2.00818 A4 2.02482 0.00000 0.00000 -0.00204 -0.00204 2.02278 A5 2.07528 -0.00001 0.00000 0.00058 0.00058 2.07586 A6 1.94825 0.00000 0.00000 0.00031 0.00031 1.94856 A7 1.36506 0.00002 0.00000 0.00205 0.00205 1.36711 A8 1.99646 0.00002 0.00000 0.00062 0.00062 1.99707 A9 0.72827 -0.00003 0.00000 -0.00204 -0.00204 0.72623 A10 1.12467 0.00001 0.00000 -0.00088 -0.00088 1.12379 A11 1.75244 -0.00001 0.00000 -0.00235 -0.00235 1.75010 A12 2.13278 -0.00003 0.00000 0.00123 0.00123 2.13401 A13 1.33373 -0.00002 0.00000 0.00147 0.00147 1.33520 A14 2.04445 0.00001 0.00000 0.00011 0.00011 2.04455 A15 1.33348 -0.00002 0.00000 0.00171 0.00171 1.33519 A16 2.04453 0.00001 0.00000 0.00002 0.00001 2.04454 A17 1.74199 0.00001 0.00000 0.00048 0.00049 1.74247 A18 1.80811 0.00002 0.00000 -0.00171 -0.00171 1.80640 A19 2.08919 -0.00002 0.00000 0.00040 0.00040 2.08958 A20 2.07508 0.00000 0.00000 0.00080 0.00080 2.07588 A21 2.01021 0.00001 0.00000 -0.00202 -0.00202 2.00819 A22 2.02511 0.00000 0.00000 -0.00232 -0.00232 2.02279 A23 1.99639 0.00001 0.00000 0.00070 0.00070 1.99709 A24 1.94849 0.00000 0.00000 0.00001 0.00001 1.94850 A25 1.36524 0.00002 0.00000 0.00179 0.00178 1.36702 A26 1.12481 0.00002 0.00000 -0.00106 -0.00106 1.12375 A27 1.75268 -0.00001 0.00000 -0.00260 -0.00260 1.75008 A28 0.72839 -0.00003 0.00000 -0.00214 -0.00213 0.72626 A29 1.80811 0.00002 0.00000 -0.00171 -0.00171 1.80640 A30 2.02511 0.00000 0.00000 -0.00232 -0.00232 2.02279 A31 2.01021 0.00001 0.00000 -0.00202 -0.00202 2.00819 A32 2.07508 0.00000 0.00000 0.00080 0.00080 2.07588 A33 2.08919 -0.00002 0.00000 0.00040 0.00040 2.08958 A34 0.72839 -0.00003 0.00000 -0.00214 -0.00213 0.72626 A35 1.75268 -0.00001 0.00000 -0.00260 -0.00260 1.75008 A36 1.36524 0.00002 0.00000 0.00179 0.00178 1.36702 A37 1.12481 0.00002 0.00000 -0.00106 -0.00106 1.12375 A38 1.94849 0.00000 0.00000 0.00001 0.00001 1.94850 A39 1.99639 0.00001 0.00000 0.00070 0.00070 1.99709 A40 1.33348 -0.00002 0.00000 0.00171 0.00171 1.33519 A41 1.33373 -0.00002 0.00000 0.00147 0.00147 1.33520 A42 1.74199 0.00001 0.00000 0.00048 0.00049 1.74247 A43 2.13278 -0.00003 0.00000 0.00123 0.00123 2.13401 A44 2.04453 0.00001 0.00000 0.00002 0.00001 2.04454 A45 2.04445 0.00001 0.00000 0.00011 0.00011 2.04455 A46 1.80786 0.00002 0.00000 -0.00147 -0.00147 1.80639 A47 2.02482 0.00000 0.00000 -0.00204 -0.00204 2.02278 A48 2.07528 -0.00001 0.00000 0.00058 0.00058 2.07586 A49 2.08929 -0.00001 0.00000 0.00029 0.00029 2.08957 A50 2.01000 0.00000 0.00000 -0.00183 -0.00183 2.00818 A51 1.75244 -0.00001 0.00000 -0.00235 -0.00235 1.75010 A52 1.36506 0.00002 0.00000 0.00205 0.00205 1.36711 A53 0.72827 -0.00003 0.00000 -0.00204 -0.00204 0.72623 A54 1.99646 0.00002 0.00000 0.00062 0.00062 1.99707 A55 1.12467 0.00001 0.00000 -0.00088 -0.00088 1.12379 A56 1.94825 0.00000 0.00000 0.00031 0.00031 1.94856 D1 1.11747 -0.00002 0.00000 0.00274 0.00274 1.12021 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64396 0.00000 0.00000 -0.00126 -0.00126 -1.64522 D4 3.08069 -0.00001 0.00000 0.00261 0.00261 3.08330 D5 1.96322 0.00001 0.00000 -0.00013 -0.00013 1.96310 D6 0.31926 0.00001 0.00000 -0.00139 -0.00139 0.31787 D7 0.68147 0.00000 0.00000 0.00416 0.00416 0.68563 D8 -0.43600 0.00002 0.00000 0.00142 0.00142 -0.43458 D9 -2.07996 0.00002 0.00000 0.00016 0.00016 -2.07980 D10 1.49317 -0.00003 0.00000 0.00107 0.00108 1.49425 D11 0.37570 -0.00001 0.00000 -0.00167 -0.00166 0.37404 D12 -1.26826 -0.00001 0.00000 -0.00293 -0.00292 -1.27118 D13 -0.60016 -0.00001 0.00000 0.00582 0.00582 -0.59435 D14 -1.71763 0.00001 0.00000 0.00307 0.00307 -1.71456 D15 2.92159 0.00001 0.00000 0.00181 0.00181 2.92341 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11759 0.00002 0.00000 -0.00262 -0.00262 -1.12021 D18 -3.08124 0.00001 0.00000 -0.00199 -0.00199 -3.08324 D19 0.60039 0.00002 0.00000 -0.00607 -0.00607 0.59432 D20 -0.68143 0.00000 0.00000 -0.00419 -0.00419 -0.68562 D21 -1.49337 0.00003 0.00000 -0.00090 -0.00090 -1.49427 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96365 -0.00001 0.00000 0.00063 0.00063 -1.96303 D24 1.71798 0.00000 0.00000 -0.00345 -0.00345 1.71453 D25 0.43616 -0.00002 0.00000 -0.00157 -0.00157 0.43459 D26 -0.37578 0.00001 0.00000 0.00173 0.00172 -0.37406 D27 1.64382 0.00000 0.00000 0.00140 0.00140 1.64522 D28 -0.31983 -0.00001 0.00000 0.00203 0.00203 -0.31780 D29 -2.92138 0.00000 0.00000 -0.00205 -0.00205 -2.92343 D30 2.07998 -0.00002 0.00000 -0.00017 -0.00017 2.07981 D31 1.26804 0.00001 0.00000 0.00312 0.00312 1.27116 D32 2.24266 -0.00002 0.00000 -0.00019 -0.00018 2.24248 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02023 -0.00001 0.00000 -0.00013 -0.00013 -2.02036 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24266 0.00002 0.00000 0.00019 0.00018 -2.24248 D37 2.02029 0.00001 0.00000 0.00005 0.00005 2.02035 D38 -2.02029 -0.00001 0.00000 -0.00005 -0.00005 -2.02035 D39 2.02023 0.00001 0.00000 0.00013 0.00013 2.02036 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11759 -0.00002 0.00000 0.00262 0.00262 1.12021 D44 -1.64382 0.00000 0.00000 -0.00140 -0.00140 -1.64522 D45 0.37578 -0.00001 0.00000 -0.00173 -0.00172 0.37406 D46 1.49337 -0.00003 0.00000 0.00090 0.00090 1.49427 D47 -1.26804 -0.00001 0.00000 -0.00312 -0.00312 -1.27116 D48 -0.43616 0.00002 0.00000 0.00157 0.00157 -0.43459 D49 0.68143 0.00000 0.00000 0.00419 0.00419 0.68562 D50 -2.07998 0.00002 0.00000 0.00017 0.00017 -2.07981 D51 -1.71798 0.00000 0.00000 0.00345 0.00345 -1.71453 D52 -0.60039 -0.00002 0.00000 0.00607 0.00607 -0.59432 D53 2.92138 0.00000 0.00000 0.00205 0.00205 2.92343 D54 1.96365 0.00001 0.00000 -0.00063 -0.00063 1.96303 D55 3.08124 -0.00001 0.00000 0.00199 0.00199 3.08324 D56 0.31983 0.00001 0.00000 -0.00203 -0.00203 0.31780 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37570 0.00001 0.00000 0.00167 0.00166 -0.37404 D59 1.71763 -0.00001 0.00000 -0.00307 -0.00307 1.71456 D60 -1.96322 -0.00001 0.00000 0.00013 0.00013 -1.96310 D61 0.43600 -0.00002 0.00000 -0.00142 -0.00142 0.43458 D62 -1.11747 0.00002 0.00000 -0.00274 -0.00274 -1.12021 D63 -1.49317 0.00003 0.00000 -0.00107 -0.00108 -1.49425 D64 0.60016 0.00001 0.00000 -0.00582 -0.00582 0.59435 D65 -3.08069 0.00001 0.00000 -0.00261 -0.00261 -3.08330 D66 -0.68147 0.00000 0.00000 -0.00416 -0.00416 -0.68563 D67 1.64396 0.00000 0.00000 0.00126 0.00126 1.64522 D68 1.26826 0.00001 0.00000 0.00293 0.00292 1.27118 D69 -2.92159 -0.00001 0.00000 -0.00181 -0.00181 -2.92341 D70 -0.31926 -0.00001 0.00000 0.00139 0.00139 -0.31787 D71 2.07996 -0.00002 0.00000 -0.00016 -0.00016 2.07980 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009151 0.001800 NO RMS Displacement 0.002209 0.001200 NO Predicted change in Energy=-6.294712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696374 1.017372 1.103122 2 6 0 -0.369861 0.181612 1.428339 3 6 0 -0.379170 -1.173112 1.103112 4 6 0 -0.379170 -1.173112 -1.103112 5 6 0 -0.369861 0.181612 -1.428339 6 6 0 0.696374 1.017372 -1.103122 7 1 0 0.637021 2.079130 1.328242 8 1 0 -1.334919 0.655456 1.614747 9 1 0 -1.334919 0.655456 -1.614747 10 1 0 1.704593 0.611591 -1.112869 11 1 0 0.637021 2.079130 -1.328242 12 1 0 1.704593 0.611591 1.112869 13 1 0 -1.255600 -1.775396 1.328162 14 1 0 0.558415 -1.722748 1.112828 15 1 0 0.558415 -1.722748 -1.112828 16 1 0 -1.255600 -1.775396 -1.328162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440289 1.393246 0.000000 4 C 3.289754 2.871168 2.206225 0.000000 5 C 2.871176 2.856678 2.871168 1.393246 0.000000 6 C 2.206245 2.871176 3.289754 2.440289 1.393240 7 H 1.086983 2.150444 3.414734 4.185834 3.494729 8 H 2.125770 1.091152 2.125767 3.412312 3.227420 9 H 3.412323 3.227420 3.412312 2.125767 1.091152 10 H 2.468153 3.308471 3.526727 2.743597 2.141906 11 H 2.653750 3.494729 4.185834 3.414734 2.150444 12 H 1.086856 2.141906 2.743597 3.526727 3.308471 13 H 3.414733 2.150453 1.086980 2.653672 3.494669 14 H 2.743608 2.141922 1.086858 2.468108 3.308446 15 H 3.526716 3.308446 2.468108 1.086858 2.141922 16 H 4.185798 3.494669 2.653672 1.086980 2.150453 6 7 8 9 10 6 C 0.000000 7 H 2.653750 0.000000 8 H 3.412323 2.448976 0.000000 9 H 2.125770 3.817929 3.229494 0.000000 10 H 1.086856 3.041776 4.084170 3.080980 0.000000 11 H 1.086983 2.656484 3.817929 2.448976 1.827503 12 H 2.468153 1.827503 3.080980 4.084170 2.225738 13 H 4.185798 4.294111 2.448972 3.817859 4.518748 14 H 3.526716 3.808788 3.080989 4.084144 3.422950 15 H 2.743608 4.518770 4.084144 3.080989 2.600551 16 H 3.414733 5.049344 3.817859 2.448972 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.041776 0.000000 13 H 5.049344 3.808780 0.000000 14 H 4.518770 2.600551 1.827510 0.000000 15 H 3.808788 3.422950 3.041686 2.225655 0.000000 16 H 4.294111 4.518748 2.656324 3.041686 1.827510 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177001 -1.220145 1.103122 2 6 0 0.411730 -0.000002 1.428339 3 6 0 -0.177001 1.220144 1.103112 4 6 0 -0.177001 1.220144 -1.103112 5 6 0 0.411730 -0.000002 -1.428339 6 6 0 -0.177001 -1.220145 -1.103122 7 1 0 0.344241 -2.147055 1.328242 8 1 0 1.486842 0.000004 1.614747 9 1 0 1.486842 0.000004 -1.614747 10 1 0 -1.260856 -1.300270 -1.112869 11 1 0 0.344241 -2.147055 -1.328242 12 1 0 -1.260856 -1.300270 1.112869 13 1 0 0.344258 2.147057 1.328162 14 1 0 -1.260857 1.300281 1.112828 15 1 0 -1.260857 1.300281 -1.112828 16 1 0 0.344258 2.147057 -1.328162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421615 3.5679966 2.2806659 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1553923709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543093044 A.U. after 8 cycles Convg = 0.7742D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006732 -0.000007676 0.000011134 2 6 -0.000019998 0.000004219 0.000021857 3 6 0.000011697 0.000004751 0.000006112 4 6 0.000011697 0.000004751 -0.000006112 5 6 -0.000019998 0.000004219 -0.000021857 6 6 0.000006732 -0.000007676 -0.000011134 7 1 -0.000001001 -0.000002876 0.000004581 8 1 0.000015839 -0.000007303 -0.000001858 9 1 0.000015839 -0.000007303 0.000001858 10 1 -0.000007142 0.000002024 -0.000003934 11 1 -0.000001001 -0.000002876 -0.000004581 12 1 -0.000007142 0.000002024 0.000003934 13 1 0.000001109 0.000001402 0.000008837 14 1 -0.000007236 0.000005461 0.000007142 15 1 -0.000007236 0.000005461 -0.000007142 16 1 0.000001109 0.000001402 -0.000008837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021857 RMS 0.000008999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017497 RMS 0.000003642 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01573 0.00116 0.00366 0.00493 0.00620 Eigenvalues --- 0.01015 0.01163 0.01259 0.01439 0.01467 Eigenvalues --- 0.01485 0.01618 0.01643 0.01660 0.02302 Eigenvalues --- 0.02337 0.03276 0.04487 0.05584 0.06121 Eigenvalues --- 0.07578 0.07617 0.08253 0.08716 0.08860 Eigenvalues --- 0.09428 0.09565 0.09748 0.28350 0.28823 Eigenvalues --- 0.28961 0.29011 0.29436 0.30026 0.32364 Eigenvalues --- 0.33119 0.37122 0.37810 0.38506 0.38936 Eigenvalues --- 0.40700 0.53678 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R14 1 -0.33952 0.33882 -0.22941 -0.22941 0.22881 R16 D14 D59 D24 D51 1 0.22881 -0.13347 0.13347 -0.13318 0.13318 RFO step: Lambda0=4.622384767D-11 Lambda=-5.82646339D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015530 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63282 R2 4.16920 0.00001 0.00000 0.00101 0.00101 4.17020 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R4 4.66413 0.00000 0.00000 0.00066 0.00066 4.66480 R5 5.01486 0.00000 0.00000 0.00095 0.00095 5.01581 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R8 5.39834 0.00001 0.00000 0.00060 0.00060 5.39894 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 4.16916 0.00001 0.00000 0.00106 0.00106 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66405 0.00000 0.00000 0.00075 0.00075 4.66480 R14 5.01471 0.00001 0.00000 0.00110 0.00110 5.01581 R15 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R16 5.01471 0.00001 0.00000 0.00110 0.00110 5.01581 R17 4.66405 0.00000 0.00000 0.00075 0.00075 4.66480 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63282 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 5.01486 0.00000 0.00000 0.00095 0.00095 5.01581 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R25 4.66413 0.00000 0.00000 0.00066 0.00066 4.66480 A1 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.00818 0.00000 0.00000 -0.00010 -0.00010 2.00807 A4 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A5 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A9 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A10 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A11 1.75010 0.00000 0.00000 -0.00014 -0.00014 1.74996 A12 2.13401 -0.00001 0.00000 0.00001 0.00001 2.13402 A13 1.33520 0.00000 0.00000 0.00008 0.00008 1.33527 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33519 0.00000 0.00000 0.00009 0.00009 1.33528 A16 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A17 1.74247 0.00000 0.00000 0.00009 0.00009 1.74256 A18 1.80640 0.00000 0.00000 -0.00009 -0.00009 1.80632 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A22 2.02279 0.00000 0.00000 -0.00012 -0.00012 2.02267 A23 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A24 1.94850 0.00000 0.00000 0.00005 0.00005 1.94856 A25 1.36702 0.00000 0.00000 0.00018 0.00018 1.36721 A26 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A27 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A28 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A29 1.80640 0.00000 0.00000 -0.00009 -0.00009 1.80632 A30 2.02279 0.00000 0.00000 -0.00012 -0.00012 2.02267 A31 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A32 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A35 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A36 1.36702 0.00000 0.00000 0.00018 0.00018 1.36721 A37 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A38 1.94850 0.00000 0.00000 0.00005 0.00005 1.94856 A39 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A40 1.33519 0.00000 0.00000 0.00009 0.00009 1.33528 A41 1.33520 0.00000 0.00000 0.00008 0.00008 1.33527 A42 1.74247 0.00000 0.00000 0.00009 0.00009 1.74256 A43 2.13401 -0.00001 0.00000 0.00001 0.00001 2.13402 A44 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A47 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A48 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A49 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A50 2.00818 0.00000 0.00000 -0.00010 -0.00010 2.00807 A51 1.75010 0.00000 0.00000 -0.00014 -0.00014 1.74996 A52 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A53 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A55 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A56 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 D1 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D4 3.08330 0.00000 0.00000 0.00015 0.00015 3.08345 D5 1.96310 0.00000 0.00000 -0.00002 -0.00002 1.96307 D6 0.31787 0.00000 0.00000 -0.00015 -0.00015 0.31772 D7 0.68563 0.00000 0.00000 0.00026 0.00026 0.68589 D8 -0.43458 0.00000 0.00000 0.00009 0.00009 -0.43449 D9 -2.07980 0.00000 0.00000 -0.00004 -0.00004 -2.07984 D10 1.49425 0.00000 0.00000 0.00007 0.00007 1.49432 D11 0.37404 0.00000 0.00000 -0.00010 -0.00010 0.37394 D12 -1.27118 0.00000 0.00000 -0.00023 -0.00023 -1.27141 D13 -0.59435 0.00000 0.00000 0.00035 0.00035 -0.59399 D14 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D15 2.92341 0.00000 0.00000 0.00005 0.00005 2.92346 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D18 -3.08324 0.00000 0.00000 -0.00021 -0.00021 -3.08344 D19 0.59432 0.00000 0.00000 -0.00033 -0.00033 0.59398 D20 -0.68562 0.00000 0.00000 -0.00026 -0.00026 -0.68589 D21 -1.49427 0.00000 0.00000 -0.00005 -0.00005 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96303 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D24 1.71453 0.00000 0.00000 -0.00017 -0.00017 1.71436 D25 0.43459 0.00000 0.00000 -0.00010 -0.00010 0.43449 D26 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37394 D27 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D28 -0.31780 0.00000 0.00000 0.00009 0.00009 -0.31771 D29 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D30 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 D31 1.27116 0.00000 0.00000 0.00025 0.00025 1.27141 D32 2.24248 -0.00001 0.00000 -0.00007 -0.00007 2.24241 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24248 0.00001 0.00000 0.00007 0.00007 -2.24241 D37 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D38 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D39 2.02036 0.00000 0.00000 0.00003 0.00003 2.02039 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D44 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D45 0.37406 0.00000 0.00000 -0.00012 -0.00012 0.37394 D46 1.49427 0.00000 0.00000 0.00005 0.00005 1.49432 D47 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D48 -0.43459 0.00000 0.00000 0.00010 0.00010 -0.43449 D49 0.68562 0.00000 0.00000 0.00026 0.00026 0.68589 D50 -2.07981 0.00000 0.00000 -0.00003 -0.00003 -2.07984 D51 -1.71453 0.00000 0.00000 0.00017 0.00017 -1.71436 D52 -0.59432 0.00000 0.00000 0.00033 0.00033 -0.59398 D53 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D54 1.96303 0.00000 0.00000 0.00004 0.00004 1.96307 D55 3.08324 0.00000 0.00000 0.00021 0.00021 3.08344 D56 0.31780 0.00000 0.00000 -0.00009 -0.00009 0.31771 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37404 0.00000 0.00000 0.00010 0.00010 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96310 0.00000 0.00000 0.00002 0.00002 -1.96307 D61 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D62 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D63 -1.49425 0.00000 0.00000 -0.00007 -0.00007 -1.49432 D64 0.59435 0.00000 0.00000 -0.00035 -0.00035 0.59399 D65 -3.08330 0.00000 0.00000 -0.00015 -0.00015 -3.08345 D66 -0.68563 0.00000 0.00000 -0.00026 -0.00026 -0.68589 D67 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D68 1.27118 0.00000 0.00000 0.00023 0.00023 1.27141 D69 -2.92341 0.00000 0.00000 -0.00005 -0.00005 -2.92346 D70 -0.31787 0.00000 0.00000 0.00015 0.00015 -0.31772 D71 2.07980 0.00000 0.00000 0.00004 0.00004 2.07984 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.910921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4682 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6537 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6537 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6537 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4682 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4988 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7236 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0601 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8969 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9381 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6442 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3294 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4239 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6102 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3886 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2731 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2698 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.5012 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.5009 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1436 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8364 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4991 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7243 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0609 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8974 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4248 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6411 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3247 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3864 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2721 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6115 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.4991 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8974 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0609 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6115 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2721 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3247 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3864 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6411 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4248 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.5009 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5012 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8364 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2698 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1436 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4988 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8969 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9381 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7236 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0601 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2731 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3294 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6102 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4239 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3886 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1832 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2643 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6603 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4771 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2128 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2836 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8996 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1639 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6141 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4309 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8334 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0536 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2368 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4989 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1834 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6565 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.052 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2832 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6155 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4731 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2354 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9002 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4321 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2643 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2088 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1644 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8322 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4845 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7581 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4845 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7574 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7574 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7581 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1834 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2643 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4321 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6155 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8322 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9002 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2832 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1644 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2354 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.052 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4731 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6565 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2088 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4309 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2368 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4771 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8996 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1832 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6141 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0536 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6603 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2836 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2643 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8334 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.4989 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2128 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696374 1.017372 1.103122 2 6 0 -0.369861 0.181612 1.428339 3 6 0 -0.379170 -1.173112 1.103112 4 6 0 -0.379170 -1.173112 -1.103112 5 6 0 -0.369861 0.181612 -1.428339 6 6 0 0.696374 1.017372 -1.103122 7 1 0 0.637021 2.079130 1.328242 8 1 0 -1.334919 0.655456 1.614747 9 1 0 -1.334919 0.655456 -1.614747 10 1 0 1.704593 0.611591 -1.112869 11 1 0 0.637021 2.079130 -1.328242 12 1 0 1.704593 0.611591 1.112869 13 1 0 -1.255600 -1.775396 1.328162 14 1 0 0.558415 -1.722748 1.112828 15 1 0 0.558415 -1.722748 -1.112828 16 1 0 -1.255600 -1.775396 -1.328162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440289 1.393246 0.000000 4 C 3.289754 2.871168 2.206225 0.000000 5 C 2.871176 2.856678 2.871168 1.393246 0.000000 6 C 2.206245 2.871176 3.289754 2.440289 1.393240 7 H 1.086983 2.150444 3.414734 4.185834 3.494729 8 H 2.125770 1.091152 2.125767 3.412312 3.227420 9 H 3.412323 3.227420 3.412312 2.125767 1.091152 10 H 2.468153 3.308471 3.526727 2.743597 2.141906 11 H 2.653750 3.494729 4.185834 3.414734 2.150444 12 H 1.086856 2.141906 2.743597 3.526727 3.308471 13 H 3.414733 2.150453 1.086980 2.653672 3.494669 14 H 2.743608 2.141922 1.086858 2.468108 3.308446 15 H 3.526716 3.308446 2.468108 1.086858 2.141922 16 H 4.185798 3.494669 2.653672 1.086980 2.150453 6 7 8 9 10 6 C 0.000000 7 H 2.653750 0.000000 8 H 3.412323 2.448976 0.000000 9 H 2.125770 3.817929 3.229494 0.000000 10 H 1.086856 3.041776 4.084170 3.080980 0.000000 11 H 1.086983 2.656484 3.817929 2.448976 1.827503 12 H 2.468153 1.827503 3.080980 4.084170 2.225738 13 H 4.185798 4.294111 2.448972 3.817859 4.518748 14 H 3.526716 3.808788 3.080989 4.084144 3.422950 15 H 2.743608 4.518770 4.084144 3.080989 2.600551 16 H 3.414733 5.049344 3.817859 2.448972 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.041776 0.000000 13 H 5.049344 3.808780 0.000000 14 H 4.518770 2.600551 1.827510 0.000000 15 H 3.808788 3.422950 3.041686 2.225655 0.000000 16 H 4.294111 4.518748 2.656324 3.041686 1.827510 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177001 -1.220145 1.103122 2 6 0 0.411730 -0.000002 1.428339 3 6 0 -0.177001 1.220144 1.103112 4 6 0 -0.177001 1.220144 -1.103112 5 6 0 0.411730 -0.000002 -1.428339 6 6 0 -0.177001 -1.220145 -1.103122 7 1 0 0.344241 -2.147055 1.328242 8 1 0 1.486842 0.000004 1.614747 9 1 0 1.486842 0.000004 -1.614747 10 1 0 -1.260856 -1.300270 -1.112869 11 1 0 0.344241 -2.147055 -1.328242 12 1 0 -1.260856 -1.300270 1.112869 13 1 0 0.344258 2.147057 1.328162 14 1 0 -1.260857 1.300281 1.112828 15 1 0 -1.260857 1.300281 -1.112828 16 1 0 0.344258 2.147057 -1.328162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421615 3.5679966 2.2806659 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63887 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35434 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22869 -0.21272 Alpha virt. eigenvalues -- 0.00174 0.00848 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13498 0.14032 0.17727 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55849 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64803 0.67155 0.70491 0.72816 Alpha virt. eigenvalues -- 0.78200 0.79567 0.83968 0.85407 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95474 0.98041 1.01380 1.09320 Alpha virt. eigenvalues -- 1.13663 1.21498 1.21879 1.27791 1.42533 Alpha virt. eigenvalues -- 1.52997 1.53123 1.53262 1.60708 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78187 1.81257 1.86666 1.89398 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05786 2.06430 Alpha virt. eigenvalues -- 2.07102 2.13716 2.17964 2.25902 2.25980 Alpha virt. eigenvalues -- 2.30134 2.31338 2.35459 2.50909 2.51902 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76022 2.81150 2.85089 Alpha virt. eigenvalues -- 2.89332 4.11768 4.27094 4.29067 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092652 0.566547 -0.042817 -0.021202 -0.023340 0.107728 2 C 0.566547 4.723879 0.566544 -0.023341 -0.041608 -0.023340 3 C -0.042817 0.566544 5.092662 0.107727 -0.023341 -0.021202 4 C -0.021202 -0.023341 0.107727 5.092662 0.566544 -0.042817 5 C -0.023340 -0.041608 -0.023341 0.566544 4.723879 0.566547 6 C 0.107728 -0.023340 -0.021202 -0.042817 0.566547 5.092652 7 H 0.364836 -0.025868 0.005212 0.000207 0.000375 -0.007192 8 H -0.054238 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054238 0.377114 -0.054238 10 H -0.013124 -0.001342 0.001183 -0.008933 -0.035403 0.370467 11 H -0.007192 0.000375 0.000207 0.005212 -0.025868 0.364836 12 H 0.370467 -0.035403 -0.008933 0.001183 -0.001342 -0.013124 13 H 0.005212 -0.025868 0.364837 -0.007193 0.000375 0.000207 14 H -0.008933 -0.035401 0.370467 -0.013125 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013125 0.370467 -0.035401 -0.008933 16 H 0.000207 0.000375 -0.007193 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054238 0.000339 -0.013124 -0.007192 0.370467 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035403 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054238 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007192 0.000339 -0.054238 0.370467 0.364836 -0.013124 7 H 0.567530 -0.007040 0.000054 0.000863 -0.001474 -0.041536 8 H -0.007040 0.617652 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617652 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575638 -0.041536 -0.003866 11 H -0.001474 0.000054 -0.007040 -0.041536 0.567530 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003866 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035401 -0.001342 0.000375 3 C 0.364837 0.370467 -0.013125 -0.007193 4 C -0.007193 -0.013125 0.370467 0.364837 5 C 0.000375 -0.001342 -0.035401 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567527 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575636 -0.003867 0.000863 15 H 0.000863 -0.003867 0.575636 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567527 Mulliken atomic charges: 1 1 C -0.338326 2 C -0.020191 3 C -0.338328 4 C -0.338328 5 C -0.020191 6 C -0.338326 7 H 0.144305 8 H 0.117049 9 H 0.117049 10 H 0.145591 11 H 0.144305 12 H 0.145591 13 H 0.144308 14 H 0.145592 15 H 0.145592 16 H 0.144308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048430 2 C 0.096858 3 C -0.048428 4 C -0.048428 5 C 0.096858 6 C -0.048430 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0614 Y= 0.0001 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6118 YY= -35.5679 ZZ= -42.4867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2771 YY= 2.3209 ZZ= -4.5979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2147 YYY= 0.0005 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0002 XXZ= 0.0000 XZZ= 2.5277 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8289 YYYY= -319.1259 ZZZZ= -436.0407 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2656 XXZZ= -79.0018 YYZZ= -119.4670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251553923709D+02 E-N=-9.924582896249D+02 KE= 2.321695325080D+02 Symmetry A' KE= 1.160488369838D+02 Symmetry A" KE= 1.161206955242D+02 1|1|UNPC-CHWS-LAP79|FTS|RB3LYP|6-31G(d)|C6H10|RR1210|02-Nov-2012|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) scrf=check geom=connectivity||Boa t opr+freq DFT||0,1|C,0.6963742625,1.0173716828,1.1031223604|C,-0.3698 61232,0.1816117584,1.4283389836|C,-0.3791696934,-1.1731116443,1.103112 4108|C,-0.3791696934,-1.1731116443,-1.1031124108|C,-0.369861232,0.1816 117584,-1.4283389836|C,0.6963742625,1.0173716828,-1.1031223604|H,0.637 0211015,2.0791303241,1.328242069|H,-1.3349192707,0.6554555431,1.614746 9164|H,-1.3349192707,0.6554555431,-1.6147469164|H,1.7045925041,0.61159 09892,-1.112868813|H,0.6370211015,2.0791303241,-1.328242069|H,1.704592 5041,0.6115909892,1.112868813|H,-1.255600405,-1.7753963212,1.328162200 8|H,0.5584147335,-1.7227483384,1.1128277152|H,0.5584147335,-1.72274833 84,-1.1128277152|H,-1.255600405,-1.7753963212,-1.3281622008||Version=E M64W-G09RevC.01|State=1-A'|HF=-234.543093|RMSD=7.742e-009|RMSF=8.999e- 006|Dipole=0.0216724,-0.0106757,0.|Quadrupole=1.6992904,1.7191529,-3.4 184433,0.0129033,0.,0.|PG=CS [X(C6H10)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 12:45:36 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\ts\RR1210BOATOPT3.chk ----------------- Boat opr+freq DFT ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6963742625,1.0173716828,1.1031223604 C,0,-0.369861232,0.1816117584,1.4283389836 C,0,-0.3791696934,-1.1731116443,1.1031124108 C,0,-0.3791696934,-1.1731116443,-1.1031124108 C,0,-0.369861232,0.1816117584,-1.4283389836 C,0,0.6963742625,1.0173716828,-1.1031223604 H,0,0.6370211015,2.0791303241,1.328242069 H,0,-1.3349192707,0.6554555431,1.6147469164 H,0,-1.3349192707,0.6554555431,-1.6147469164 H,0,1.7045925041,0.6115909892,-1.112868813 H,0,0.6370211015,2.0791303241,-1.328242069 H,0,1.7045925041,0.6115909892,1.112868813 H,0,-1.255600405,-1.7753963212,1.3281622008 H,0,0.5584147335,-1.7227483384,1.1128277152 H,0,0.5584147335,-1.7227483384,-1.1128277152 H,0,-1.255600405,-1.7753963212,-1.3281622008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4682 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6537 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8567 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2062 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4681 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6537 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6537 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4681 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6537 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4682 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4988 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7236 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0601 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8969 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9381 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.6442 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3294 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4239 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6102 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.3886 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.2731 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2698 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.5012 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1443 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.5009 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1436 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.8364 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.4991 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7243 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0609 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8974 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4248 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6411 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3247 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.3864 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.2721 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.6115 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.4991 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8974 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0609 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7243 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6115 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2721 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3247 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3864 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.6411 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4248 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.5009 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.5012 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8364 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2698 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1436 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1443 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.4988 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8969 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.9381 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7236 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0601 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.2731 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3294 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.6102 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4239 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.3886 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1832 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2643 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6603 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4771 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2128 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2836 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.8996 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.1639 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.6141 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4309 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.8334 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.0536 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2368 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.4989 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1834 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6565 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.052 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.2832 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6155 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4731 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2354 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.9002 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4321 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2643 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2088 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1644 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8322 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4845 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7581 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4845 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.7574 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7574 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7581 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1834 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2643 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4321 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6155 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.8322 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.9002 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2832 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1644 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2354 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.052 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.5004 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4731 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6565 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.2088 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4309 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.2368 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4771 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.8996 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1832 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6141 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.0536 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.6603 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.2836 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2643 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8334 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.4989 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2128 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1639 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 0.696374 1.017372 1.103122 2 6 0 -0.369861 0.181612 1.428339 3 6 0 -0.379170 -1.173112 1.103112 4 6 0 -0.379170 -1.173112 -1.103112 5 6 0 -0.369861 0.181612 -1.428339 6 6 0 0.696374 1.017372 -1.103122 7 1 0 0.637021 2.079130 1.328242 8 1 0 -1.334919 0.655456 1.614747 9 1 0 -1.334919 0.655456 -1.614747 10 1 0 1.704593 0.611591 -1.112869 11 1 0 0.637021 2.079130 -1.328242 12 1 0 1.704593 0.611591 1.112869 13 1 0 -1.255600 -1.775396 1.328162 14 1 0 0.558415 -1.722748 1.112828 15 1 0 0.558415 -1.722748 -1.112828 16 1 0 -1.255600 -1.775396 -1.328162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440289 1.393246 0.000000 4 C 3.289754 2.871168 2.206225 0.000000 5 C 2.871176 2.856678 2.871168 1.393246 0.000000 6 C 2.206245 2.871176 3.289754 2.440289 1.393240 7 H 1.086983 2.150444 3.414734 4.185834 3.494729 8 H 2.125770 1.091152 2.125767 3.412312 3.227420 9 H 3.412323 3.227420 3.412312 2.125767 1.091152 10 H 2.468153 3.308471 3.526727 2.743597 2.141906 11 H 2.653750 3.494729 4.185834 3.414734 2.150444 12 H 1.086856 2.141906 2.743597 3.526727 3.308471 13 H 3.414733 2.150453 1.086980 2.653672 3.494669 14 H 2.743608 2.141922 1.086858 2.468108 3.308446 15 H 3.526716 3.308446 2.468108 1.086858 2.141922 16 H 4.185798 3.494669 2.653672 1.086980 2.150453 6 7 8 9 10 6 C 0.000000 7 H 2.653750 0.000000 8 H 3.412323 2.448976 0.000000 9 H 2.125770 3.817929 3.229494 0.000000 10 H 1.086856 3.041776 4.084170 3.080980 0.000000 11 H 1.086983 2.656484 3.817929 2.448976 1.827503 12 H 2.468153 1.827503 3.080980 4.084170 2.225738 13 H 4.185798 4.294111 2.448972 3.817859 4.518748 14 H 3.526716 3.808788 3.080989 4.084144 3.422950 15 H 2.743608 4.518770 4.084144 3.080989 2.600551 16 H 3.414733 5.049344 3.817859 2.448972 3.808780 11 12 13 14 15 11 H 0.000000 12 H 3.041776 0.000000 13 H 5.049344 3.808780 0.000000 14 H 4.518770 2.600551 1.827510 0.000000 15 H 3.808788 3.422950 3.041686 2.225655 0.000000 16 H 4.294111 4.518748 2.656324 3.041686 1.827510 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177001 -1.220145 1.103122 2 6 0 0.411730 -0.000002 1.428339 3 6 0 -0.177001 1.220144 1.103112 4 6 0 -0.177001 1.220144 -1.103112 5 6 0 0.411730 -0.000002 -1.428339 6 6 0 -0.177001 -1.220145 -1.103122 7 1 0 0.344241 -2.147055 1.328242 8 1 0 1.486842 0.000004 1.614747 9 1 0 1.486842 0.000004 -1.614747 10 1 0 -1.260856 -1.300270 -1.112869 11 1 0 0.344241 -2.147055 -1.328242 12 1 0 -1.260856 -1.300270 1.112869 13 1 0 0.344258 2.147057 1.328162 14 1 0 -1.260857 1.300281 1.112828 15 1 0 -1.260857 1.300281 -1.112828 16 1 0 0.344258 2.147057 -1.328162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421615 3.5679966 2.2806659 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1553923709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\ts\RR1210BOATOPT3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") 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. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543093044 A.U. after 1 cycles Convg = 0.2037D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.73D+01 1.22D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.75D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.77D-03 9.52D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.71D-06 3.19D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D-11 5.00D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-14 1.48D-08. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63887 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35434 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22869 -0.21272 Alpha virt. eigenvalues -- 0.00174 0.00848 0.09661 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13498 0.14032 0.17727 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19580 0.23227 0.23469 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36269 0.40853 0.48514 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55849 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64803 0.67155 0.70491 0.72816 Alpha virt. eigenvalues -- 0.78200 0.79567 0.83968 0.85407 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95474 0.98041 1.01380 1.09320 Alpha virt. eigenvalues -- 1.13663 1.21498 1.21879 1.27791 1.42533 Alpha virt. eigenvalues -- 1.52997 1.53123 1.53262 1.60708 1.64522 Alpha virt. eigenvalues -- 1.73580 1.78187 1.81257 1.86666 1.89398 Alpha virt. eigenvalues -- 1.96337 2.01949 2.05467 2.05786 2.06430 Alpha virt. eigenvalues -- 2.07102 2.13716 2.17964 2.25902 2.25980 Alpha virt. eigenvalues -- 2.30134 2.31338 2.35459 2.50909 2.51902 Alpha virt. eigenvalues -- 2.56673 2.58143 2.76022 2.81150 2.85089 Alpha virt. eigenvalues -- 2.89332 4.11768 4.27094 4.29067 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092652 0.566547 -0.042817 -0.021202 -0.023340 0.107728 2 C 0.566547 4.723879 0.566544 -0.023341 -0.041608 -0.023340 3 C -0.042817 0.566544 5.092662 0.107727 -0.023341 -0.021202 4 C -0.021202 -0.023341 0.107727 5.092662 0.566544 -0.042817 5 C -0.023340 -0.041608 -0.023341 0.566544 4.723879 0.566547 6 C 0.107728 -0.023340 -0.021202 -0.042817 0.566547 5.092652 7 H 0.364836 -0.025868 0.005212 0.000207 0.000375 -0.007192 8 H -0.054238 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054238 0.377114 -0.054238 10 H -0.013124 -0.001342 0.001183 -0.008933 -0.035403 0.370467 11 H -0.007192 0.000375 0.000207 0.005212 -0.025868 0.364836 12 H 0.370467 -0.035403 -0.008933 0.001183 -0.001342 -0.013124 13 H 0.005212 -0.025868 0.364837 -0.007193 0.000375 0.000207 14 H -0.008933 -0.035401 0.370467 -0.013125 -0.001342 0.001183 15 H 0.001183 -0.001342 -0.013125 0.370467 -0.035401 -0.008933 16 H 0.000207 0.000375 -0.007193 0.364837 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054238 0.000339 -0.013124 -0.007192 0.370467 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035403 3 C 0.005212 -0.054238 0.000339 0.001183 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054238 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007192 0.000339 -0.054238 0.370467 0.364836 -0.013124 7 H 0.567530 -0.007040 0.000054 0.000863 -0.001474 -0.041536 8 H -0.007040 0.617652 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617652 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575638 -0.041536 -0.003866 11 H -0.001474 0.000054 -0.007040 -0.041536 0.567530 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003866 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035401 -0.001342 0.000375 3 C 0.364837 0.370467 -0.013125 -0.007193 4 C -0.007193 -0.013125 0.370467 0.364837 5 C 0.000375 -0.001342 -0.035401 -0.025868 6 C 0.000207 0.001183 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567527 -0.041536 0.000863 -0.001475 14 H -0.041536 0.575636 -0.003867 0.000863 15 H 0.000863 -0.003867 0.575636 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567527 Mulliken atomic charges: 1 1 C -0.338326 2 C -0.020191 3 C -0.338328 4 C -0.338328 5 C -0.020191 6 C -0.338326 7 H 0.144305 8 H 0.117049 9 H 0.117049 10 H 0.145591 11 H 0.144305 12 H 0.145591 13 H 0.144307 14 H 0.145592 15 H 0.145592 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048430 2 C 0.096858 3 C -0.048428 4 C -0.048428 5 C 0.096858 6 C -0.048430 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081501 2 C -0.122196 3 C 0.081489 4 C 0.081489 5 C -0.122196 6 C 0.081501 7 H -0.008564 8 H 0.004151 9 H 0.004151 10 H -0.013914 11 H -0.008564 12 H -0.013914 13 H -0.008558 14 H -0.013910 15 H -0.013910 16 H -0.008558 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059023 2 C -0.118044 3 C 0.059021 4 C 0.059021 5 C -0.118044 6 C 0.059023 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0614 Y= 0.0001 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6118 YY= -35.5680 ZZ= -42.4867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2771 YY= 2.3209 ZZ= -4.5979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2147 YYY= 0.0005 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0002 XXZ= 0.0000 XZZ= 2.5277 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8289 YYYY= -319.1259 ZZZZ= -436.0406 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2656 XXZZ= -79.0018 YYZZ= -119.4671 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251553923709D+02 E-N=-9.924582901586D+02 KE= 2.321695327718D+02 Symmetry A' KE= 1.160488371233D+02 Symmetry A" KE= 1.161206956484D+02 Exact polarizability: 55.245 0.000 80.958 0.000 0.000 72.787 Approx polarizability: 81.669 0.000 140.131 0.000 0.000 124.858 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.5366 -8.1194 -0.0008 0.0004 0.0004 15.1718 Low frequencies --- 17.3858 135.5715 261.8356 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.5366 135.5164 261.8356 Red. masses -- 9.1598 2.2435 6.7731 Frc consts -- 1.5190 0.0243 0.2736 IR Inten -- 0.3351 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.04 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.04 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.04 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.04 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.3852 384.9655 401.5384 Red. masses -- 4.4918 2.0937 1.7249 Frc consts -- 0.3048 0.1828 0.1639 IR Inten -- 0.0000 6.3157 1.9763 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 404.0317 437.1570 747.5890 Red. masses -- 2.0926 1.8404 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1494 0.0659 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.12 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.12 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.5143 783.2693 831.7882 Red. masses -- 1.4514 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7683 1.7053 23.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 865.0085 960.6981 981.9850 Red. masses -- 1.1890 1.0635 1.2359 Frc consts -- 0.5242 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4288 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.28 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.28 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.4648 1013.1233 1020.2976 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7613 IR Inten -- 0.0935 0.2405 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4455 1040.7838 1080.0820 Red. masses -- 1.4369 1.4140 1.3453 Frc consts -- 0.9112 0.9025 0.9247 IR Inten -- 0.1733 42.6143 0.0338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.43 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.43 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.3682 1284.8761 1286.6671 Red. masses -- 1.3305 1.3793 2.1733 Frc consts -- 0.9167 1.3416 2.1198 IR Inten -- 7.2667 0.8682 0.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9454 1305.2797 1447.7231 Red. masses -- 2.0192 1.2587 1.3209 Frc consts -- 1.9919 1.2635 1.6311 IR Inten -- 0.5656 0.0000 3.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1338 1542.4786 1556.7176 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3412 5.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2183 1639.2681 3134.8255 Red. masses -- 1.8791 3.4705 1.0844 Frc consts -- 2.7471 5.4946 6.2785 IR Inten -- 0.2017 0.0000 8.6004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.0304 3147.7769 3151.7429 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2985 6.1780 6.2124 IR Inten -- 33.3449 0.0000 10.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.2686 3162.8931 3226.1226 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5344 5.3119 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.34 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.34 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.28 -0.07 -0.17 -0.28 -0.06 0.18 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.02 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.02 0.00 16 1 -0.17 -0.28 0.07 -0.17 -0.28 0.06 -0.18 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2123 3237.4394 3241.2079 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2091 14.6110 48.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27546 505.81360 791.32203 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10945 Rotational constants (GHZ): 4.44216 3.56800 2.28067 1 imaginary frequencies ignored. Zero-point vibrational energy 369548.4 (Joules/Mol) 88.32420 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.98 376.72 488.30 553.88 577.72 (Kelvin) 581.31 628.97 1075.61 1107.16 1126.95 1196.76 1244.55 1382.23 1412.86 1423.62 1457.66 1467.98 1492.65 1497.45 1554.00 1555.85 1848.65 1851.22 1861.70 1878.00 2082.95 2100.80 2219.28 2239.77 2266.38 2358.54 4510.31 4514.92 4528.94 4534.65 4542.60 4550.69 4641.67 4643.23 4657.95 4663.37 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111344 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431749 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 77.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.555 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609895D-51 -51.214745 -117.926308 Total V=0 0.336716D+14 13.527264 31.147677 Vib (Bot) 0.144554D-63 -63.839971 -146.996965 Vib (Bot) 1 0.150224D+01 0.176739 0.406956 Vib (Bot) 2 0.741136D+00 -0.130102 -0.299571 Vib (Bot) 3 0.547334D+00 -0.261747 -0.602696 Vib (Bot) 4 0.468030D+00 -0.329726 -0.759223 Vib (Bot) 5 0.443383D+00 -0.353221 -0.813321 Vib (Bot) 6 0.439839D+00 -0.356706 -0.821347 Vib (Bot) 7 0.396337D+00 -0.401935 -0.925490 Vib (V=0) 0.798065D+01 0.902038 2.077020 Vib (V=0) 1 0.208326D+01 0.318744 0.733935 Vib (V=0) 2 0.139403D+01 0.144271 0.332196 Vib (V=0) 3 0.124133D+01 0.093888 0.216186 Vib (V=0) 4 0.118487D+01 0.073672 0.169636 Vib (V=0) 5 0.116827D+01 0.067544 0.155527 Vib (V=0) 6 0.116593D+01 0.066671 0.153516 Vib (V=0) 7 0.113803D+01 0.056154 0.129299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144354D+06 5.159429 11.880023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006751 -0.000007691 0.000011110 2 6 -0.000020016 0.000004178 0.000021857 3 6 0.000011723 0.000004773 0.000006130 4 6 0.000011723 0.000004773 -0.000006130 5 6 -0.000020016 0.000004178 -0.000021857 6 6 0.000006751 -0.000007691 -0.000011110 7 1 -0.000001003 -0.000002858 0.000004586 8 1 0.000015837 -0.000007299 -0.000001857 9 1 0.000015837 -0.000007299 0.000001857 10 1 -0.000007144 0.000002028 -0.000003938 11 1 -0.000001003 -0.000002858 -0.000004586 12 1 -0.000007144 0.000002028 0.000003938 13 1 0.000001102 0.000001401 0.000008837 14 1 -0.000007249 0.000005468 0.000007138 15 1 -0.000007249 0.000005468 -0.000007138 16 1 0.000001102 0.000001401 -0.000008837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021857 RMS 0.000009002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017494 RMS 0.000003643 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01495 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01222 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02098 Eigenvalues --- 0.02296 0.03136 0.04303 0.05524 0.05791 Eigenvalues --- 0.07580 0.07585 0.08224 0.08688 0.08800 Eigenvalues --- 0.09503 0.09555 0.09595 0.26585 0.27176 Eigenvalues --- 0.27248 0.27301 0.27817 0.28279 0.30232 Eigenvalues --- 0.31002 0.34388 0.34846 0.35594 0.36701 Eigenvalues --- 0.38198 0.50519 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R22 R16 1 0.33994 -0.33993 -0.23879 -0.23879 0.23877 R14 R4 R25 R17 R13 1 0.23877 -0.13679 -0.13679 0.13678 0.13678 Angle between quadratic step and forces= 66.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015668 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63281 R2 4.16920 0.00001 0.00000 0.00102 0.00102 4.17022 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R4 4.66413 0.00000 0.00000 0.00067 0.00067 4.66480 R5 5.01486 0.00000 0.00000 0.00096 0.00096 5.01582 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R8 5.39834 0.00001 0.00000 0.00062 0.00062 5.39896 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 4.16916 0.00001 0.00000 0.00106 0.00106 4.17022 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66405 0.00000 0.00000 0.00076 0.00076 4.66480 R14 5.01471 0.00001 0.00000 0.00110 0.00110 5.01582 R15 2.63285 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R16 5.01471 0.00001 0.00000 0.00110 0.00110 5.01582 R17 4.66405 0.00000 0.00000 0.00076 0.00076 4.66480 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63284 -0.00001 0.00000 -0.00003 -0.00003 2.63281 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R22 5.01486 0.00000 0.00000 0.00096 0.00096 5.01582 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R25 4.66413 0.00000 0.00000 0.00067 0.00067 4.66480 A1 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.00818 0.00000 0.00000 -0.00011 -0.00011 2.00807 A4 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A5 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A9 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A10 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A11 1.75010 0.00000 0.00000 -0.00014 -0.00014 1.74995 A12 2.13401 -0.00001 0.00000 0.00000 0.00000 2.13401 A13 1.33520 0.00000 0.00000 0.00008 0.00008 1.33528 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33519 0.00000 0.00000 0.00008 0.00008 1.33528 A16 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A17 1.74247 0.00000 0.00000 0.00009 0.00009 1.74256 A18 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A19 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A22 2.02279 0.00000 0.00000 -0.00012 -0.00012 2.02267 A23 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A24 1.94850 0.00000 0.00000 0.00005 0.00005 1.94856 A25 1.36702 0.00000 0.00000 0.00018 0.00018 1.36721 A26 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A27 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A28 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A29 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A30 2.02279 0.00000 0.00000 -0.00012 -0.00012 2.02267 A31 2.00819 0.00000 0.00000 -0.00012 -0.00012 2.00807 A32 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A35 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A36 1.36702 0.00000 0.00000 0.00018 0.00018 1.36721 A37 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A38 1.94850 0.00000 0.00000 0.00005 0.00005 1.94856 A39 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A40 1.33519 0.00000 0.00000 0.00008 0.00008 1.33528 A41 1.33520 0.00000 0.00000 0.00008 0.00008 1.33528 A42 1.74247 0.00000 0.00000 0.00009 0.00009 1.74256 A43 2.13401 -0.00001 0.00000 0.00000 0.00000 2.13401 A44 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80639 0.00000 0.00000 -0.00008 -0.00008 1.80632 A47 2.02278 0.00000 0.00000 -0.00011 -0.00011 2.02267 A48 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A49 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A50 2.00818 0.00000 0.00000 -0.00011 -0.00011 2.00807 A51 1.75010 0.00000 0.00000 -0.00014 -0.00014 1.74995 A52 1.36711 0.00000 0.00000 0.00010 0.00010 1.36721 A53 0.72623 0.00000 0.00000 -0.00013 -0.00013 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A55 1.12379 0.00000 0.00000 -0.00005 -0.00005 1.12374 A56 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 D1 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D4 3.08330 0.00000 0.00000 0.00014 0.00014 3.08345 D5 1.96310 0.00000 0.00000 -0.00003 -0.00003 1.96307 D6 0.31787 0.00000 0.00000 -0.00016 -0.00016 0.31772 D7 0.68563 0.00000 0.00000 0.00026 0.00026 0.68589 D8 -0.43458 0.00000 0.00000 0.00009 0.00009 -0.43449 D9 -2.07980 0.00000 0.00000 -0.00004 -0.00004 -2.07984 D10 1.49425 0.00000 0.00000 0.00007 0.00007 1.49432 D11 0.37404 0.00000 0.00000 -0.00010 -0.00010 0.37394 D12 -1.27118 0.00000 0.00000 -0.00023 -0.00023 -1.27141 D13 -0.59435 0.00000 0.00000 0.00036 0.00036 -0.59399 D14 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D15 2.92341 0.00000 0.00000 0.00006 0.00006 2.92347 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D18 -3.08324 0.00000 0.00000 -0.00021 -0.00021 -3.08345 D19 0.59432 0.00000 0.00000 -0.00033 -0.00033 0.59399 D20 -0.68562 0.00000 0.00000 -0.00027 -0.00027 -0.68589 D21 -1.49427 0.00000 0.00000 -0.00005 -0.00005 -1.49432 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96303 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D24 1.71453 0.00000 0.00000 -0.00017 -0.00017 1.71437 D25 0.43459 0.00000 0.00000 -0.00010 -0.00010 0.43449 D26 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37394 D27 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D28 -0.31780 0.00000 0.00000 0.00009 0.00009 -0.31772 D29 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D30 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 D31 1.27116 0.00000 0.00000 0.00025 0.00025 1.27141 D32 2.24248 -0.00001 0.00000 -0.00008 -0.00008 2.24240 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02039 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24248 0.00001 0.00000 0.00008 0.00008 -2.24240 D37 2.02035 0.00000 0.00000 0.00004 0.00004 2.02039 D38 -2.02035 0.00000 0.00000 -0.00004 -0.00004 -2.02039 D39 2.02036 0.00000 0.00000 0.00003 0.00003 2.02039 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12021 0.00000 0.00000 0.00017 0.00017 1.12038 D44 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D45 0.37406 0.00000 0.00000 -0.00012 -0.00012 0.37394 D46 1.49427 0.00000 0.00000 0.00005 0.00005 1.49432 D47 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D48 -0.43459 0.00000 0.00000 0.00010 0.00010 -0.43449 D49 0.68562 0.00000 0.00000 0.00027 0.00027 0.68589 D50 -2.07981 0.00000 0.00000 -0.00003 -0.00003 -2.07984 D51 -1.71453 0.00000 0.00000 0.00017 0.00017 -1.71437 D52 -0.59432 0.00000 0.00000 0.00033 0.00033 -0.59399 D53 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D54 1.96303 0.00000 0.00000 0.00004 0.00004 1.96307 D55 3.08324 0.00000 0.00000 0.00021 0.00021 3.08345 D56 0.31780 0.00000 0.00000 -0.00009 -0.00009 0.31772 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37404 0.00000 0.00000 0.00010 0.00010 -0.37394 D59 1.71456 0.00000 0.00000 -0.00019 -0.00019 1.71437 D60 -1.96310 0.00000 0.00000 0.00003 0.00003 -1.96307 D61 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D62 -1.12021 0.00000 0.00000 -0.00017 -0.00017 -1.12038 D63 -1.49425 0.00000 0.00000 -0.00007 -0.00007 -1.49432 D64 0.59435 0.00000 0.00000 -0.00036 -0.00036 0.59399 D65 -3.08330 0.00000 0.00000 -0.00014 -0.00014 -3.08345 D66 -0.68563 0.00000 0.00000 -0.00026 -0.00026 -0.68589 D67 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D68 1.27118 0.00000 0.00000 0.00023 0.00023 1.27141 D69 -2.92341 0.00000 0.00000 -0.00006 -0.00006 -2.92347 D70 -0.31787 0.00000 0.00000 0.00016 0.00016 -0.31772 D71 2.07980 0.00000 0.00000 0.00004 0.00004 2.07984 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.953032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4682 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4681 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6537 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6537 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6537 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4682 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4988 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7236 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0601 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8969 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9381 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6442 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3294 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4239 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6102 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3886 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2731 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2698 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.5012 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.5009 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1436 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8364 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.4991 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7243 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0609 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8974 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4248 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6411 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3247 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3864 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2721 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6115 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.4991 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8974 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0609 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6115 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2721 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3247 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3864 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6411 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4248 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.5009 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5012 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8364 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2698 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1436 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4988 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8969 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9381 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7236 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0601 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.2731 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3294 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6102 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4239 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3886 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1832 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2643 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6603 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4771 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2128 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2836 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8996 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1639 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6141 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4309 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8334 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0536 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2368 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4989 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1834 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6565 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.052 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2832 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6155 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4731 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2354 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9002 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4321 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2643 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2088 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1644 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8322 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4845 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7581 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4845 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7574 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7574 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7581 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1834 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2643 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4321 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6155 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8322 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9002 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2832 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1644 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2354 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.052 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4731 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6565 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2088 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4309 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2368 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4771 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8996 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1832 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6141 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0536 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6603 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2836 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2643 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8334 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.4989 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2128 -DE/DX = 0.0 ! ! 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714,-0.00000203,-0.00000394,-0.00000110,-0.00000140,-0.00000884,0.0000 0725,-0.00000547,-0.00000714,0.00000725,-0.00000547,0.00000714,-0.0000 0110,-0.00000140,0.00000884|||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 12:48:58 2012.