Entering Link 1 = C:\G09W\l1.exe PID= 192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2011 ****************************************** %chk=D:\Module 3\Chair Boat TS\Boat_TS_QST2_1.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Boat TS QST2 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.60919 -0.78743 1.22406 C 1.82738 -0.62762 0.15797 C 0.31802 -0.69004 0.17889 C -0.31802 0.69004 -0.17889 C -1.82738 0.62762 -0.15797 C -2.60919 0.78743 -1.22406 H 3.69032 -0.71695 1.16015 H 2.27434 -0.41326 -0.81246 H -2.27434 0.41326 0.81246 H -2.19519 1.00054 -2.20607 H -3.69032 0.71695 -1.16015 H 2.19519 -1.00054 2.20607 H -0.04036 -1.42921 -0.5497 H -0.0289 -1.00326 1.1713 H 0.0289 1.00326 -1.1713 H 0.04036 1.42921 0.5497 -------------- Boat TS QST2 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.31802 0.69004 -0.17889 C -1.82738 0.62762 -0.15797 C -2.60919 0.78743 -1.22406 C 2.60919 -0.78743 1.22406 C 1.82738 -0.62762 0.15797 C 0.31802 -0.69004 0.17889 H 0.04036 1.42921 0.5497 H -2.27434 0.41326 0.81246 H 2.27434 -0.41326 -0.81246 H -0.0289 -1.00326 1.1713 H -0.04036 -1.42921 -0.5497 H 0.0289 1.00326 -1.1713 H -3.69032 0.71695 -1.16015 H -2.19519 1.00054 -2.20607 H 2.19519 -1.00054 2.20607 H 3.69032 -0.71695 1.16015 Iteration 1 RMS(Cart)= 0.14880876 RMS(Int)= 0.65014011 Iteration 2 RMS(Cart)= 0.13997531 RMS(Int)= 0.57394818 Iteration 3 RMS(Cart)= 0.11960405 RMS(Int)= 0.50362076 Iteration 4 RMS(Cart)= 0.09336609 RMS(Int)= 0.43972360 Iteration 5 RMS(Cart)= 0.08138406 RMS(Int)= 0.38071844 Iteration 6 RMS(Cart)= 0.07500604 RMS(Int)= 0.32589163 Iteration 7 RMS(Cart)= 0.07119234 RMS(Int)= 0.27508278 Iteration 8 RMS(Cart)= 0.06745764 RMS(Int)= 0.22913984 Iteration 9 RMS(Cart)= 0.06243986 RMS(Int)= 0.18979649 Iteration 10 RMS(Cart)= 0.05607700 RMS(Int)= 0.15787768 Iteration 11 RMS(Cart)= 0.05075627 RMS(Int)= 0.13418024 Iteration 12 RMS(Cart)= 0.03628741 RMS(Int)= 0.11931954 Iteration 13 RMS(Cart)= 0.02809653 RMS(Int)= 0.10913845 Iteration 14 RMS(Cart)= 0.02690132 RMS(Int)= 0.10218527 Iteration 15 RMS(Cart)= 0.02600759 RMS(Int)= 0.09831521 Iteration 16 RMS(Cart)= 0.02236527 RMS(Int)= 0.09729331 Iteration 17 RMS(Cart)= 0.00087804 RMS(Int)= 0.09729938 Iteration 18 RMS(Cart)= 0.00024460 RMS(Int)= 0.09730060 Iteration 19 RMS(Cart)= 0.00007469 RMS(Int)= 0.09730048 Iteration 20 RMS(Cart)= 0.00002548 RMS(Int)= 0.09730029 Iteration 21 RMS(Cart)= 0.00000911 RMS(Int)= 0.09730017 Iteration 22 RMS(Cart)= 0.00000335 RMS(Int)= 0.09730012 Iteration 23 RMS(Cart)= 0.00000124 RMS(Int)= 0.09730010 Iteration 24 RMS(Cart)= 0.00000046 RMS(Int)= 0.09730009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 1.3317 1.5108 estimate D2E/DX2 ! ! R2 R(1,7) 1.0917 1.0853 1.098 estimate D2E/DX2 ! ! R3 R(1,12) 1.0919 1.0868 1.097 estimate D2E/DX2 ! ! R4 R(2,3) 1.3841 1.5108 1.3317 estimate D2E/DX2 ! ! R5 R(2,8) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R6 R(3,4) 3.7953 1.5612 5.9754 estimate D2E/DX2 ! ! R7 R(3,13) 1.0917 1.098 1.0853 estimate D2E/DX2 ! ! R8 R(3,14) 1.0919 1.097 1.0868 estimate D2E/DX2 ! ! R9 R(4,5) 1.3841 1.5108 1.3317 estimate D2E/DX2 ! ! R10 R(4,15) 1.0919 1.097 1.0868 estimate D2E/DX2 ! ! R11 R(4,16) 1.0917 1.098 1.0853 estimate D2E/DX2 ! ! R12 R(5,6) 1.3841 1.3317 1.5108 estimate D2E/DX2 ! ! R13 R(5,9) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R14 R(6,10) 1.0919 1.0868 1.097 estimate D2E/DX2 ! ! R15 R(6,11) 1.0917 1.0853 1.098 estimate D2E/DX2 ! ! R16 R(1,6) 3.7953 5.9754 1.5612 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.4738 121.9991 110.1638 estimate D2E/DX2 ! ! A2 A(2,1,12) 129.6173 121.5509 109.8941 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5103 116.4494 107.7501 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9971 124.7846 124.7846 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.455 119.7188 115.4827 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.455 115.4827 119.7188 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.8279 111.5509 29.2676 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.4738 110.1638 121.9991 estimate D2E/DX2 ! ! A9 A(2,3,14) 129.6173 109.8941 121.5509 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.2653 108.0628 145.9671 estimate D2E/DX2 ! ! A11 A(4,3,14) 99.6647 109.3233 95.1173 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5102 107.7501 116.4494 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.8279 111.5509 29.2676 estimate D2E/DX2 ! ! A14 A(3,4,15) 99.6647 109.3233 95.1173 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.2653 108.0628 145.9671 estimate D2E/DX2 ! ! A16 A(5,4,15) 129.6173 109.8941 121.5509 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.4738 110.1638 121.9991 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5102 107.7501 116.4494 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9971 124.7846 124.7846 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.455 115.4827 119.7188 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.455 119.7188 115.4827 estimate D2E/DX2 ! ! A22 A(5,6,10) 129.6173 121.5509 109.8941 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.4738 121.9991 110.1638 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5103 116.4494 107.7501 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.8279 29.2676 111.5509 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.2653 145.9671 108.0628 estimate D2E/DX2 ! ! A27 A(6,1,12) 99.6647 95.1173 109.3233 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.8279 29.2676 111.5509 estimate D2E/DX2 ! ! A29 A(1,6,10) 99.6647 95.1173 109.3233 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.2653 145.9671 108.0628 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 158.1553 -178.9564 125.2901 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -25.3698 -0.3758 -56.0754 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 3.6201 1.327 6.7178 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.905 179.9076 -174.6477 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 69.0091 114.6995 26.8445 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -158.1553 -125.2901 178.9564 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -3.6201 -6.7178 -1.327 estimate D2E/DX2 ! ! D8 D(8,2,3,4) -107.4658 -63.935 -151.7361 estimate D2E/DX2 ! ! D9 D(8,2,3,13) 25.3698 56.0754 0.3758 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 179.905 174.6477 -179.9076 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 48.2255 58.2519 23.8242 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -93.0931 -58.7597 -134.8653 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 93.0931 58.7597 134.8653 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -38.6814 -62.9884 -21.3105 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -48.2255 -58.2519 -23.8242 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 38.6814 62.9884 21.3105 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -69.0091 -114.6995 -26.8445 estimate D2E/DX2 ! ! D21 D(3,4,5,9) 107.4658 63.935 151.7361 estimate D2E/DX2 ! ! D22 D(15,4,5,6) 3.6201 6.7178 1.327 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -179.905 -174.6477 179.9076 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 158.1553 125.2901 -178.9564 estimate D2E/DX2 ! ! D25 D(16,4,5,9) -25.3698 -56.0754 -0.3758 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -3.6201 -1.327 -6.7178 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -158.1553 178.9564 -125.2901 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.905 -179.9076 174.6477 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 25.3698 0.3758 56.0754 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -69.0091 -26.8445 -114.6995 estimate D2E/DX2 ! ! D31 D(6,1,2,8) 107.4658 151.7361 63.935 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -48.2256 -23.8242 -58.2519 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 93.093 134.8653 58.7597 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -93.093 -134.8653 -58.7597 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 38.6814 21.3105 62.9884 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 48.2256 23.8242 58.2519 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -38.6814 -21.3105 -62.9884 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 69.0091 26.8445 114.6995 estimate D2E/DX2 ! ! D42 D(9,5,6,1) -107.4658 -151.7361 -63.935 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642288 -0.416346 0.854806 2 6 0 1.159009 -1.074172 -0.262981 3 6 0 0.042450 -1.888273 -0.183762 4 6 0 -0.042450 1.888273 0.183762 5 6 0 -1.159009 1.074172 0.262981 6 6 0 -1.642288 0.416346 -0.854806 7 1 0 2.692658 -0.136920 0.752955 8 1 0 1.630332 -0.903728 -1.230584 9 1 0 -1.630332 0.903728 1.230584 10 1 0 -1.302616 0.463338 -1.891454 11 1 0 -2.692658 0.136920 -0.752955 12 1 0 1.302616 -0.463338 1.891454 13 1 0 -0.001876 -2.616020 -0.996258 14 1 0 -0.553013 -2.170606 0.686834 15 1 0 0.553013 2.170606 -0.686834 16 1 0 0.001876 2.616020 0.996258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384103 0.000000 3 C 2.409290 1.384103 0.000000 4 C 2.932560 3.227873 3.795338 0.000000 5 C 3.227873 3.203939 3.227873 1.384103 0.000000 6 C 3.795338 3.227873 2.932560 2.409290 1.384103 7 H 1.091664 2.064618 3.311840 3.450537 4.067205 8 H 2.141620 1.089703 2.141620 3.548781 3.731386 9 H 3.548781 3.731386 3.548781 2.141620 1.089703 10 H 4.121680 3.327981 3.202419 2.815134 2.243954 11 H 4.656475 4.067205 3.450537 3.311840 2.064618 12 H 1.091890 2.243954 2.815134 3.202419 3.327981 13 H 3.311839 2.064617 1.091664 4.656474 4.067205 14 H 2.815136 2.243955 1.091890 4.121681 3.327982 15 H 3.202419 3.327982 4.121681 1.091890 2.243955 16 H 3.450537 4.067205 4.656474 1.091664 2.064617 6 7 8 9 10 6 C 0.000000 7 H 4.656475 0.000000 8 H 3.548781 2.377175 0.000000 9 H 2.141620 4.472060 4.467233 0.000000 10 H 1.091890 4.828605 3.302696 3.169931 0.000000 11 H 1.091664 5.598606 4.472060 2.377175 1.826183 12 H 4.121680 1.826183 3.169931 3.302696 4.685761 13 H 3.450537 4.057856 2.377174 4.472060 3.460600 14 H 3.202419 3.830748 3.169932 3.302697 3.761267 15 H 2.815136 3.460599 3.302697 3.169932 2.794500 16 H 3.311839 3.857225 4.472060 2.377174 3.830747 11 12 13 14 15 11 H 0.000000 12 H 4.828605 0.000000 13 H 3.857225 3.830747 0.000000 14 H 3.460599 2.794500 1.826183 0.000000 15 H 3.830748 3.761267 4.828606 4.685762 0.000000 16 H 4.057856 3.460600 5.598605 4.828606 1.826183 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642288 -0.416346 0.854806 2 6 0 1.159009 -1.074172 -0.262981 3 6 0 0.042450 -1.888273 -0.183762 4 6 0 -0.042450 1.888273 0.183762 5 6 0 -1.159009 1.074172 0.262981 6 6 0 -1.642288 0.416346 -0.854806 7 1 0 2.692658 -0.136920 0.752955 8 1 0 1.630332 -0.903728 -1.230584 9 1 0 -1.630332 0.903728 1.230584 10 1 0 -1.302616 0.463338 -1.891454 11 1 0 -2.692658 0.136920 -0.752955 12 1 0 1.302616 -0.463338 1.891454 13 1 0 -0.001876 -2.616020 -0.996258 14 1 0 -0.553013 -2.170606 0.686834 15 1 0 0.553013 2.170606 -0.686834 16 1 0 0.001876 2.616020 0.996258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4567376 2.4761480 1.8117498 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4709724565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687257. SCF Done: E(RHF) = -231.522373060 A.U. after 11 cycles Convg = 0.1601D-08 -V/T = 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17734 -11.17694 -11.17676 -11.17652 -11.17176 Alpha occ. eigenvalues -- -11.17151 -1.06754 -1.05316 -0.90840 -0.89362 Alpha occ. eigenvalues -- -0.74726 -0.74516 -0.63643 -0.63353 -0.60508 Alpha occ. eigenvalues -- -0.59929 -0.51554 -0.50859 -0.50099 -0.49557 Alpha occ. eigenvalues -- -0.43944 -0.34943 -0.21737 Alpha virt. eigenvalues -- 0.05179 0.20022 0.25131 0.28364 0.29100 Alpha virt. eigenvalues -- 0.31357 0.31648 0.32160 0.33944 0.37590 Alpha virt. eigenvalues -- 0.37952 0.39478 0.41546 0.52166 0.52587 Alpha virt. eigenvalues -- 0.58534 0.59738 0.86257 0.87701 0.92124 Alpha virt. eigenvalues -- 0.92491 0.96243 0.99367 1.03667 1.03956 Alpha virt. eigenvalues -- 1.05102 1.09889 1.10560 1.13576 1.13669 Alpha virt. eigenvalues -- 1.18134 1.24138 1.27117 1.29377 1.32977 Alpha virt. eigenvalues -- 1.33130 1.33362 1.37846 1.39194 1.39477 Alpha virt. eigenvalues -- 1.39766 1.48672 1.49721 1.57177 1.63044 Alpha virt. eigenvalues -- 1.67957 1.80285 1.81293 2.00546 2.10558 Alpha virt. eigenvalues -- 2.14438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277659 0.431816 -0.111950 0.065607 -0.005522 -0.004339 2 C 0.431816 5.210418 0.431816 -0.005522 -0.014710 -0.005522 3 C -0.111950 0.431816 5.277659 -0.004339 -0.005522 0.065607 4 C 0.065607 -0.005522 -0.004339 5.277659 0.431816 -0.111950 5 C -0.005522 -0.014710 -0.005522 0.431816 5.210418 0.431816 6 C -0.004339 -0.005522 0.065607 -0.111950 0.431816 5.277659 7 H 0.384673 -0.061681 0.003995 0.000290 0.000022 -0.000005 8 H -0.037192 0.407943 -0.037192 0.000082 0.000076 0.000082 9 H 0.000082 0.000076 0.000082 -0.037192 0.407943 -0.037192 10 H 0.000056 0.000040 -0.000937 -0.000416 -0.034525 0.390408 11 H -0.000005 0.000022 0.000290 0.003995 -0.061681 0.384673 12 H 0.390408 -0.034525 -0.000416 -0.000937 0.000040 0.000056 13 H 0.003995 -0.061681 0.384673 -0.000005 0.000022 0.000290 14 H -0.000416 -0.034525 0.390407 0.000056 0.000040 -0.000937 15 H -0.000937 0.000040 0.000056 0.390407 -0.034525 -0.000416 16 H 0.000290 0.000022 -0.000005 0.384673 -0.061681 0.003995 7 8 9 10 11 12 1 C 0.384673 -0.037192 0.000082 0.000056 -0.000005 0.390408 2 C -0.061681 0.407943 0.000076 0.000040 0.000022 -0.034525 3 C 0.003995 -0.037192 0.000082 -0.000937 0.000290 -0.000416 4 C 0.000290 0.000082 -0.037192 -0.000416 0.003995 -0.000937 5 C 0.000022 0.000076 0.407943 -0.034525 -0.061681 0.000040 6 C -0.000005 0.000082 -0.037192 0.390408 0.384673 0.000056 7 H 0.507078 -0.002930 0.000000 0.000000 0.000000 -0.027112 8 H -0.002930 0.439065 0.000003 0.000084 0.000000 0.001359 9 H 0.000000 0.000003 0.439065 0.001359 -0.002930 0.000084 10 H 0.000000 0.000084 0.001359 0.454710 -0.027112 0.000001 11 H 0.000000 0.000000 -0.002930 -0.027112 0.507078 0.000000 12 H -0.027112 0.001359 0.000084 0.000001 0.000000 0.454710 13 H -0.000128 -0.002930 0.000000 0.000018 -0.000001 0.000015 14 H 0.000015 0.001359 0.000084 0.000010 0.000018 0.000873 15 H 0.000018 0.000084 0.001359 0.000873 0.000015 0.000010 16 H -0.000001 0.000000 -0.002930 0.000015 -0.000128 0.000018 13 14 15 16 1 C 0.003995 -0.000416 -0.000937 0.000290 2 C -0.061681 -0.034525 0.000040 0.000022 3 C 0.384673 0.390407 0.000056 -0.000005 4 C -0.000005 0.000056 0.390407 0.384673 5 C 0.000022 0.000040 -0.034525 -0.061681 6 C 0.000290 -0.000937 -0.000416 0.003995 7 H -0.000128 0.000015 0.000018 -0.000001 8 H -0.002930 0.001359 0.000084 0.000000 9 H 0.000000 0.000084 0.001359 -0.002930 10 H 0.000018 0.000010 0.000873 0.000015 11 H -0.000001 0.000018 0.000015 -0.000128 12 H 0.000015 0.000873 0.000010 0.000018 13 H 0.507078 -0.027112 0.000000 0.000000 14 H -0.027112 0.454710 0.000001 0.000000 15 H 0.000000 0.000001 0.454710 -0.027112 16 H 0.000000 0.000000 -0.027112 0.507078 Mulliken atomic charges: 1 1 C -0.394225 2 C -0.264025 3 C -0.394225 4 C -0.394225 5 C -0.264025 6 C -0.394225 7 H 0.195767 8 H 0.230107 9 H 0.230107 10 H 0.215418 11 H 0.195767 12 H 0.215418 13 H 0.195767 14 H 0.215418 15 H 0.215418 16 H 0.195767 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016959 2 C -0.033918 3 C 0.016959 4 C 0.016959 5 C -0.033918 6 C 0.016959 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 729.0916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2637 YY= -39.7663 ZZ= -35.6350 XY= 1.4762 XZ= -1.7283 YZ= 0.1904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3753 YY= -1.8780 ZZ= 2.2533 XY= 1.4762 XZ= -1.7283 YZ= 0.1904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.5945 YYYY= -462.1223 ZZZZ= -135.5588 XXXY= 77.4342 XXXZ= -47.0373 YYYX= 91.1056 YYYZ= -5.1169 ZZZX= -44.7216 ZZZY= -14.6947 XXYY= -161.3898 XXZZ= -86.7566 YYZZ= -97.7007 XXYZ= -3.3788 YYXZ= -24.0155 ZZXY= 21.3125 N-N= 2.114709724565D+02 E-N=-9.606221292336D+02 KE= 2.305699200556D+02 Symmetry AG KE= 1.140734261751D+02 Symmetry AU KE= 1.164964938805D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025282214 0.020481966 -0.013761589 2 6 -0.024147312 -0.002270635 0.040415396 3 6 -0.005753420 -0.008072363 -0.033909150 4 6 0.005753420 0.008072363 0.033909150 5 6 0.024147312 0.002270635 -0.040415396 6 6 -0.025282214 -0.020481966 0.013761589 7 1 -0.012583431 0.014476187 0.005767167 8 1 0.000107158 -0.009483645 0.013275757 9 1 -0.000107158 0.009483645 -0.013275757 10 1 0.005653867 0.007550622 0.020054826 11 1 0.012583431 -0.014476187 -0.005767167 12 1 -0.005653867 -0.007550622 -0.020054826 13 1 -0.016533540 0.010841896 0.003202847 14 1 0.016939509 0.013236392 -0.005387818 15 1 -0.016939509 -0.013236392 0.005387818 16 1 0.016533540 -0.010841896 -0.003202847 ------------------------------------------------------------------- Cartesian Forces: Max 0.040415396 RMS 0.016793730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035938585 RMS 0.011444030 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00484 0.00996 0.01060 0.01880 0.02116 Eigenvalues --- 0.02117 0.02185 0.02212 0.02301 0.02302 Eigenvalues --- 0.02917 0.03369 0.03412 0.03413 0.06696 Eigenvalues --- 0.07022 0.10127 0.10296 0.10413 0.10808 Eigenvalues --- 0.11294 0.12084 0.13327 0.13501 0.15956 Eigenvalues --- 0.15967 0.16739 0.21526 0.34595 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34621 0.34847 0.34847 0.43423 0.45464 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D34 D35 D14 1 0.25829 0.25829 0.23386 0.23386 0.23386 D13 D40 D36 D15 D19 1 0.23386 0.22934 0.22934 0.22934 0.22934 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03722 0.03722 0.00000 0.01880 2 R2 0.00177 0.00177 -0.01890 0.00996 3 R3 0.00141 0.00141 0.00000 0.01060 4 R4 -0.03722 -0.03722 0.00000 0.00484 5 R5 0.00000 0.00000 -0.01077 0.02116 6 R6 0.64357 0.64357 0.00000 0.02117 7 R7 -0.00177 -0.00177 0.00000 0.02185 8 R8 -0.00141 -0.00141 0.00000 0.02212 9 R9 -0.03722 -0.03722 0.00518 0.02301 10 R10 -0.00141 -0.00141 0.00000 0.02302 11 R11 -0.00177 -0.00177 0.00880 0.02917 12 R12 0.03722 0.03722 0.00000 0.03369 13 R13 0.00000 0.00000 0.00000 0.03412 14 R14 0.00141 0.00141 0.00000 0.03413 15 R15 0.00177 0.00177 0.00000 0.06696 16 R16 -0.64357 -0.64357 0.01377 0.07022 17 A1 -0.01254 -0.01254 0.00000 0.10127 18 A2 -0.00481 -0.00481 0.00000 0.10296 19 A3 -0.00807 -0.00807 -0.00451 0.10413 20 A4 0.00000 0.00000 0.00000 0.10808 21 A5 -0.00372 -0.00372 0.00000 0.11294 22 A6 0.00372 0.00372 0.00000 0.12084 23 A7 -0.08490 -0.08490 -0.01955 0.13327 24 A8 0.01254 0.01254 0.00000 0.13501 25 A9 0.00481 0.00481 0.00000 0.15956 26 A10 0.02188 0.02188 0.00000 0.15967 27 A11 -0.00067 -0.00067 0.00000 0.16739 28 A12 0.00807 0.00807 0.03480 0.21526 29 A13 -0.08490 -0.08490 -0.00001 0.34595 30 A14 -0.00067 -0.00067 -0.00001 0.34595 31 A15 0.02188 0.02188 -0.01696 0.34595 32 A16 0.00481 0.00481 0.00000 0.34595 33 A17 0.01254 0.01254 0.00000 0.34621 34 A18 0.00807 0.00807 -0.00359 0.34621 35 A19 0.00000 0.00000 -0.00818 0.34621 36 A20 0.00372 0.00372 -0.00027 0.34621 37 A21 -0.00372 -0.00372 -0.00461 0.34847 38 A22 -0.00481 -0.00481 -0.00814 0.34847 39 A23 -0.01254 -0.01254 0.00677 0.43423 40 A24 -0.00807 -0.00807 0.00000 0.45464 41 A25 0.08490 0.08490 0.00000 0.48360 42 A26 -0.02188 -0.02188 0.00000 0.48360 43 A27 0.00067 0.00067 0.000001000.00000 44 A28 0.08490 0.08490 0.000001000.00000 45 A29 0.00067 0.00067 0.000001000.00000 46 A30 -0.02188 -0.02188 0.000001000.00000 47 D1 -0.05843 -0.05843 0.000001000.00000 48 D2 -0.05830 -0.05830 0.000001000.00000 49 D3 0.01377 0.01377 0.000001000.00000 50 D4 0.01389 0.01389 0.000001000.00000 51 D5 -0.08365 -0.08365 0.000001000.00000 52 D6 -0.05843 -0.05843 0.000001000.00000 53 D7 0.01377 0.01377 0.000001000.00000 54 D8 -0.08352 -0.08352 0.000001000.00000 55 D9 -0.05830 -0.05830 0.000001000.00000 56 D10 0.01389 0.01389 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03870 -0.03870 0.000001000.00000 59 D13 -0.09062 -0.09062 0.000001000.00000 60 D14 0.09062 0.09062 0.000001000.00000 61 D15 0.05192 0.05192 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03870 0.03870 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05192 -0.05192 0.000001000.00000 66 D20 0.08365 0.08365 0.000001000.00000 67 D21 0.08352 0.08352 0.000001000.00000 68 D22 -0.01377 -0.01377 0.000001000.00000 69 D23 -0.01389 -0.01389 0.000001000.00000 70 D24 0.05843 0.05843 0.000001000.00000 71 D25 0.05830 0.05830 0.000001000.00000 72 D26 -0.01377 -0.01377 0.000001000.00000 73 D27 0.05843 0.05843 0.000001000.00000 74 D28 -0.01389 -0.01389 0.000001000.00000 75 D29 0.05830 0.05830 0.000001000.00000 76 D30 -0.08365 -0.08365 0.000001000.00000 77 D31 -0.08352 -0.08352 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03870 -0.03870 0.000001000.00000 80 D34 -0.09062 -0.09062 0.000001000.00000 81 D35 0.09062 0.09062 0.000001000.00000 82 D36 0.05192 0.05192 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03870 0.03870 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05192 -0.05192 0.000001000.00000 87 D41 0.08365 0.08365 0.000001000.00000 88 D42 0.08352 0.08352 0.000001000.00000 RFO step: Lambda0=1.879639293D-02 Lambda=-2.54511834D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06715390 RMS(Int)= 0.00412402 Iteration 2 RMS(Cart)= 0.00632041 RMS(Int)= 0.00044002 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00044000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044000 ClnCor: largest displacement from symmetrization is 3.77D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61558 0.00681 0.00000 -0.00031 -0.00112 2.61446 R2 2.06295 -0.00894 0.00000 -0.00642 -0.00642 2.05653 R3 2.06337 -0.01696 0.00000 -0.01203 -0.01203 2.05134 R4 2.61558 0.00681 0.00000 0.00533 0.00458 2.62015 R5 2.05924 -0.01323 0.00000 -0.00924 -0.00924 2.05000 R6 7.17215 -0.02525 0.00000 -0.23677 -0.23641 6.93573 R7 2.06295 -0.00894 0.00000 -0.00615 -0.00615 2.05680 R8 2.06337 -0.01696 0.00000 -0.01182 -0.01182 2.05156 R9 2.61558 0.00681 0.00000 0.00533 0.00458 2.62015 R10 2.06337 -0.01696 0.00000 -0.01182 -0.01182 2.05156 R11 2.06295 -0.00894 0.00000 -0.00615 -0.00615 2.05680 R12 2.61558 0.00681 0.00000 -0.00031 -0.00112 2.61446 R13 2.05924 -0.01323 0.00000 -0.00924 -0.00924 2.05000 R14 2.06337 -0.01696 0.00000 -0.01203 -0.01203 2.05134 R15 2.06295 -0.00894 0.00000 -0.00642 -0.00642 2.05653 R16 7.17215 -0.02525 0.00000 -0.13924 -0.13843 7.03372 A1 1.96304 0.01463 0.00000 0.03245 0.03278 1.99582 A2 2.26225 -0.01450 0.00000 -0.02735 -0.02766 2.23459 A3 1.98113 0.00345 0.00000 0.00757 0.00729 1.98842 A4 2.11180 0.03594 0.00000 0.03608 0.03526 2.14706 A5 2.08488 -0.01803 0.00000 -0.01834 -0.01805 2.06683 A6 2.08488 -0.01803 0.00000 -0.01891 -0.01859 2.06629 A7 0.97438 -0.01215 0.00000 -0.01024 -0.01145 0.96294 A8 1.96304 0.01463 0.00000 0.03055 0.03132 1.99436 A9 2.26225 -0.01450 0.00000 -0.02808 -0.02829 2.23396 A10 2.39573 0.00132 0.00000 -0.00803 -0.00769 2.38805 A11 1.73948 -0.00462 0.00000 -0.01181 -0.01176 1.72772 A12 1.98113 0.00345 0.00000 0.00635 0.00592 1.98705 A13 0.97438 -0.01215 0.00000 -0.01024 -0.01145 0.96294 A14 1.73948 -0.00462 0.00000 -0.01181 -0.01176 1.72772 A15 2.39573 0.00132 0.00000 -0.00803 -0.00769 2.38805 A16 2.26225 -0.01450 0.00000 -0.02808 -0.02829 2.23396 A17 1.96304 0.01463 0.00000 0.03055 0.03132 1.99436 A18 1.98113 0.00345 0.00000 0.00635 0.00592 1.98705 A19 2.11180 0.03594 0.00000 0.03608 0.03526 2.14706 A20 2.08488 -0.01803 0.00000 -0.01891 -0.01859 2.06629 A21 2.08488 -0.01803 0.00000 -0.01834 -0.01805 2.06683 A22 2.26225 -0.01450 0.00000 -0.02735 -0.02766 2.23459 A23 1.96304 0.01463 0.00000 0.03245 0.03278 1.99582 A24 1.98113 0.00345 0.00000 0.00757 0.00729 1.98842 A25 0.97438 -0.01215 0.00000 -0.02310 -0.02400 0.95038 A26 2.39573 0.00132 0.00000 -0.00471 -0.00438 2.39135 A27 1.73948 -0.00462 0.00000 -0.01191 -0.01197 1.72751 A28 0.97438 -0.01215 0.00000 -0.02310 -0.02400 0.95038 A29 1.73948 -0.00462 0.00000 -0.01191 -0.01197 1.72751 A30 2.39573 0.00132 0.00000 -0.00471 -0.00438 2.39135 D1 2.76033 0.01201 0.00000 0.06241 0.06295 2.82328 D2 -0.44279 0.00888 0.00000 0.03969 0.03985 -0.40294 D3 0.06318 -0.00005 0.00000 0.02292 0.02311 0.08629 D4 -3.13993 -0.00318 0.00000 0.00019 0.00000 -3.13993 D5 1.20444 -0.00647 0.00000 -0.02795 -0.02857 1.17586 D6 -2.76033 -0.01201 0.00000 -0.05356 -0.05424 -2.81458 D7 -0.06318 0.00005 0.00000 -0.02500 -0.02505 -0.08823 D8 -1.87563 -0.00334 0.00000 -0.00524 -0.00549 -1.88112 D9 0.44279 -0.00888 0.00000 -0.03085 -0.03116 0.41162 D10 3.13993 0.00318 0.00000 -0.00230 -0.00196 3.13797 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.84169 0.01027 0.00000 0.02274 0.02257 0.86427 D13 -1.62478 0.00953 0.00000 0.04480 0.04422 -1.58056 D14 1.62478 -0.00953 0.00000 -0.04480 -0.04422 1.58056 D15 -0.67512 0.00074 0.00000 -0.02207 -0.02164 -0.69676 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.84169 -0.01027 0.00000 -0.02274 -0.02257 -0.86427 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.67512 -0.00074 0.00000 0.02207 0.02164 0.69676 D20 -1.20444 0.00647 0.00000 0.02795 0.02857 -1.17586 D21 1.87563 0.00334 0.00000 0.00524 0.00549 1.88112 D22 0.06318 -0.00005 0.00000 0.02500 0.02505 0.08823 D23 -3.13993 -0.00318 0.00000 0.00230 0.00196 -3.13797 D24 2.76033 0.01201 0.00000 0.05356 0.05424 2.81458 D25 -0.44279 0.00888 0.00000 0.03085 0.03116 -0.41162 D26 -0.06318 0.00005 0.00000 -0.02292 -0.02311 -0.08629 D27 -2.76033 -0.01201 0.00000 -0.06241 -0.06295 -2.82328 D28 3.13993 0.00318 0.00000 -0.00019 0.00000 3.13993 D29 0.44279 -0.00888 0.00000 -0.03969 -0.03985 0.40294 D30 -1.20444 0.00647 0.00000 0.04063 0.04079 -1.16365 D31 1.87563 0.00334 0.00000 0.01790 0.01768 1.89331 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.84170 -0.01027 0.00000 -0.01687 -0.01661 -0.85831 D34 1.62478 -0.00953 0.00000 -0.03107 -0.03065 1.59413 D35 -1.62478 0.00953 0.00000 0.03107 0.03065 -1.59413 D36 0.67512 -0.00074 0.00000 0.01420 0.01404 0.68916 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.84170 0.01027 0.00000 0.01687 0.01661 0.85831 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.67512 0.00074 0.00000 -0.01420 -0.01404 -0.68916 D41 1.20444 -0.00647 0.00000 -0.04063 -0.04079 1.16365 D42 -1.87563 -0.00334 0.00000 -0.01790 -0.01768 -1.89331 Item Value Threshold Converged? Maximum Force 0.035939 0.000450 NO RMS Force 0.011444 0.000300 NO Maximum Displacement 0.198974 0.001800 NO RMS Displacement 0.072010 0.001200 NO Predicted change in Energy=-2.455516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619253 -0.351437 0.847345 2 6 0 1.124369 -1.027212 -0.253799 3 6 0 -0.009532 -1.823643 -0.204659 4 6 0 0.009532 1.823643 0.204659 5 6 0 -1.124369 1.027212 0.253799 6 6 0 -1.619253 0.351437 -0.847345 7 1 0 2.654854 -0.031627 0.749464 8 1 0 1.600249 -0.866098 -1.215258 9 1 0 -1.600249 0.866098 1.215258 10 1 0 -1.267385 0.396234 -1.873281 11 1 0 -2.654854 0.031627 -0.749464 12 1 0 1.267385 -0.396234 1.873281 13 1 0 -0.096501 -2.529455 -1.028615 14 1 0 -0.602783 -2.088869 0.665006 15 1 0 0.602783 2.088869 -0.665006 16 1 0 0.096501 2.529455 1.028615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383510 0.000000 3 C 2.434553 1.386525 0.000000 4 C 2.781226 3.095226 3.670233 0.000000 5 C 3.127368 3.087902 3.095226 1.386525 0.000000 6 C 3.722086 3.127368 2.781226 2.434553 1.383510 7 H 1.088268 2.083293 3.349720 3.276670 3.955926 8 H 2.125929 1.084815 2.128286 3.432384 3.628540 9 H 3.461639 3.628540 3.432384 2.128286 1.084815 10 H 4.036520 3.220157 3.048664 2.825925 2.223299 11 H 4.578703 3.955926 3.276670 3.349720 2.083293 12 H 1.085524 2.223299 2.825925 3.048664 3.220157 13 H 3.347656 2.085090 1.088410 4.525669 3.918033 14 H 2.826546 2.225842 1.085637 3.986804 3.186080 15 H 3.045572 3.186080 3.986804 1.085637 2.225842 16 H 3.263613 3.918033 4.525669 1.088410 2.085090 6 7 8 9 10 6 C 0.000000 7 H 4.578703 0.000000 8 H 3.461639 2.380896 0.000000 9 H 2.125929 4.373646 4.376198 0.000000 10 H 1.085524 4.737701 3.201531 3.141759 0.000000 11 H 1.088268 5.517588 4.373646 2.380896 1.822354 12 H 4.036520 1.822354 3.141759 3.201531 4.592363 13 H 3.263613 4.119546 2.383391 4.338895 3.262528 14 H 3.045572 3.853774 3.143869 3.166946 3.613909 15 H 2.826546 3.272342 3.166946 3.143869 2.796868 16 H 3.347656 3.630735 4.338895 2.383391 3.851210 11 12 13 14 15 11 H 0.000000 12 H 4.737701 0.000000 13 H 3.630735 3.851210 0.000000 14 H 3.272342 2.796868 1.821755 0.000000 15 H 3.853774 3.613909 4.685097 4.547067 0.000000 16 H 4.119546 3.262528 5.464615 4.685097 1.821755 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619253 -0.351437 0.847345 2 6 0 1.124369 -1.027212 -0.253799 3 6 0 -0.009532 -1.823643 -0.204659 4 6 0 0.009532 1.823643 0.204659 5 6 0 -1.124369 1.027212 0.253799 6 6 0 -1.619253 0.351437 -0.847345 7 1 0 2.654854 -0.031627 0.749464 8 1 0 1.600249 -0.866098 -1.215258 9 1 0 -1.600249 0.866098 1.215258 10 1 0 -1.267385 0.396234 -1.873281 11 1 0 -2.654854 0.031627 -0.749464 12 1 0 1.267385 -0.396234 1.873281 13 1 0 -0.096501 -2.529455 -1.028615 14 1 0 -0.602783 -2.088869 0.665006 15 1 0 0.602783 2.088869 -0.665006 16 1 0 0.096501 2.529455 1.028615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4114353 2.7145434 1.9161187 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5393357796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.547276366 A.U. after 11 cycles Convg = 0.2014D-08 -V/T = 2.0040 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 0.013101967 0.019545105 -0.014879650 2 6 -0.018565778 -0.006530860 0.032409707 3 6 -0.004133709 0.001722653 -0.027637851 4 6 0.004133709 -0.001722653 0.027637851 5 6 0.018565778 0.006530860 -0.032409707 6 6 -0.013101967 -0.019545105 0.014879650 7 1 -0.011471222 0.011303261 0.003483196 8 1 0.001551302 -0.008363351 0.009190969 9 1 -0.001551302 0.008363351 -0.009190969 10 1 0.004657119 0.007341335 0.014647635 11 1 0.011471222 -0.011303261 -0.003483196 12 1 -0.004657119 -0.007341335 -0.014647635 13 1 -0.012263521 0.010487960 0.002877332 14 1 0.013924711 0.009613826 -0.002661566 15 1 -0.013924711 -0.009613826 0.002661566 16 1 0.012263521 -0.010487960 -0.002877332 ------------------------------------------------------------------- Cartesian Forces: Max 0.032409707 RMS 0.013349841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026069030 RMS 0.009035653 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00400 0.00498 0.01038 0.01877 0.02150 Eigenvalues --- 0.02207 0.02229 0.02271 0.02304 0.02490 Eigenvalues --- 0.02924 0.03303 0.03352 0.03396 0.06656 Eigenvalues --- 0.06883 0.10016 0.10175 0.10270 0.10839 Eigenvalues --- 0.11500 0.12273 0.13292 0.13585 0.15931 Eigenvalues --- 0.15943 0.16963 0.21943 0.34565 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34654 0.34847 0.34898 0.43107 0.45516 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D41 D30 D5 1 0.64656 0.64372 0.11578 -0.11578 0.11547 D20 D7 D22 D26 D3 1 -0.11547 0.09850 -0.09850 0.09583 -0.09583 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03719 -0.03719 -0.00171 0.01877 2 R2 0.00175 -0.00175 0.00000 0.00498 3 R3 0.00138 -0.00138 0.00000 0.01038 4 R4 -0.03730 0.03730 -0.01951 -0.00400 5 R5 -0.00003 0.00003 0.00000 0.02150 6 R6 0.64632 -0.64632 0.00000 0.02207 7 R7 -0.00179 0.00179 0.00086 0.02229 8 R8 -0.00145 0.00145 0.00261 0.02271 9 R9 -0.03730 0.03730 0.00000 0.02304 10 R10 -0.00145 0.00145 -0.00665 0.02490 11 R11 -0.00179 0.00179 0.00813 0.02924 12 R12 0.03719 -0.03719 0.00000 0.03303 13 R13 -0.00003 0.00003 -0.00048 0.03352 14 R14 0.00138 -0.00138 0.00000 0.03396 15 R15 0.00175 -0.00175 0.00000 0.06656 16 R16 -0.64700 0.64700 0.01023 0.06883 17 A1 -0.00962 0.00962 -0.00068 0.10016 18 A2 -0.00367 0.00367 0.00000 0.10175 19 A3 -0.00919 0.00919 -0.00340 0.10270 20 A4 0.00074 -0.00074 0.00000 0.10839 21 A5 -0.00341 0.00341 0.00000 0.11500 22 A6 0.00265 -0.00265 0.00044 0.12273 23 A7 -0.08357 0.08357 -0.01504 0.13292 24 A8 0.00973 -0.00973 0.00000 0.13585 25 A9 0.00448 -0.00448 0.00000 0.15931 26 A10 0.02217 -0.02217 0.00001 0.15943 27 A11 -0.00153 0.00153 0.00000 0.16963 28 A12 0.00924 -0.00924 0.02597 0.21943 29 A13 -0.08357 0.08357 -0.01061 0.34565 30 A14 -0.00153 0.00153 0.00009 0.34595 31 A15 0.02217 -0.02217 0.00000 0.34595 32 A16 0.00448 -0.00448 0.00000 0.34595 33 A17 0.00973 -0.00973 -0.00005 0.34621 34 A18 0.00924 -0.00924 0.00000 0.34621 35 A19 0.00074 -0.00074 0.00000 0.34621 36 A20 0.00265 -0.00265 -0.00796 0.34654 37 A21 -0.00341 0.00341 0.00000 0.34847 38 A22 -0.00367 0.00367 -0.00915 0.34898 39 A23 -0.00962 0.00962 0.00430 0.43107 40 A24 -0.00919 0.00919 0.00115 0.45516 41 A25 0.08217 -0.08217 0.00000 0.48360 42 A26 -0.02127 0.02127 0.00000 0.48360 43 A27 0.00132 -0.00132 0.000001000.00000 44 A28 0.08217 -0.08217 0.000001000.00000 45 A29 0.00132 -0.00132 0.000001000.00000 46 A30 -0.02127 0.02127 0.000001000.00000 47 D1 -0.05691 0.05691 0.000001000.00000 48 D2 -0.05714 0.05714 0.000001000.00000 49 D3 0.01301 -0.01301 0.000001000.00000 50 D4 0.01278 -0.01278 0.000001000.00000 51 D5 -0.08103 0.08103 0.000001000.00000 52 D6 -0.05819 0.05819 0.000001000.00000 53 D7 0.01269 -0.01269 0.000001000.00000 54 D8 -0.08052 0.08052 0.000001000.00000 55 D9 -0.05768 0.05768 0.000001000.00000 56 D10 0.01320 -0.01320 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03916 0.03916 0.000001000.00000 59 D13 -0.08951 0.08951 0.000001000.00000 60 D14 0.08951 -0.08951 0.000001000.00000 61 D15 0.05035 -0.05035 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03916 -0.03916 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05035 0.05035 0.000001000.00000 66 D20 0.08103 -0.08103 0.000001000.00000 67 D21 0.08052 -0.08052 0.000001000.00000 68 D22 -0.01269 0.01269 0.000001000.00000 69 D23 -0.01320 0.01320 0.000001000.00000 70 D24 0.05819 -0.05819 0.000001000.00000 71 D25 0.05768 -0.05768 0.000001000.00000 72 D26 -0.01301 0.01301 0.000001000.00000 73 D27 0.05691 -0.05691 0.000001000.00000 74 D28 -0.01278 0.01278 0.000001000.00000 75 D29 0.05714 -0.05714 0.000001000.00000 76 D30 -0.08009 0.08009 0.000001000.00000 77 D31 -0.08033 0.08033 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.03938 0.03938 0.000001000.00000 80 D34 -0.08949 0.08949 0.000001000.00000 81 D35 0.08949 -0.08949 0.000001000.00000 82 D36 0.05011 -0.05011 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.03938 -0.03938 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05011 0.05011 0.000001000.00000 87 D41 0.08009 -0.08009 0.000001000.00000 88 D42 0.08033 -0.08033 0.000001000.00000 RFO step: Lambda0=1.892524695D-02 Lambda=-2.58088458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.029 Iteration 1 RMS(Cart)= 0.04127032 RMS(Int)= 0.00235325 Iteration 2 RMS(Cart)= 0.00337453 RMS(Int)= 0.00013314 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00013313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013313 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61446 0.00474 0.00000 -0.01206 -0.01190 2.60255 R2 2.05653 -0.00791 0.00000 -0.00110 -0.00110 2.05543 R3 2.05134 -0.01203 0.00000 -0.00078 -0.00078 2.05056 R4 2.62015 0.00237 0.00000 0.01170 0.01183 2.63198 R5 2.05000 -0.00871 0.00000 -0.00010 -0.00010 2.04991 R6 6.93573 -0.02458 0.00000 -0.22274 -0.22287 6.71287 R7 2.05680 -0.00800 0.00000 0.00004 0.00004 2.05683 R8 2.05156 -0.01209 0.00000 0.00013 0.00013 2.05169 R9 2.62015 0.00237 0.00000 0.01170 0.01183 2.63198 R10 2.05156 -0.01209 0.00000 0.00013 0.00013 2.05169 R11 2.05680 -0.00800 0.00000 0.00004 0.00004 2.05683 R12 2.61446 0.00474 0.00000 -0.01206 -0.01190 2.60255 R13 2.05000 -0.00871 0.00000 -0.00010 -0.00010 2.04991 R14 2.05134 -0.01203 0.00000 -0.00078 -0.00078 2.05056 R15 2.05653 -0.00791 0.00000 -0.00110 -0.00110 2.05543 R16 7.03372 -0.02607 0.00000 0.19124 0.19114 7.22487 A1 1.99582 0.01100 0.00000 0.00415 0.00415 1.99997 A2 2.23459 -0.01185 0.00000 -0.00034 -0.00061 2.23398 A3 1.98842 0.00345 0.00000 0.00370 0.00368 1.99210 A4 2.14706 0.02548 0.00000 0.00061 0.00076 2.14782 A5 2.06683 -0.01281 0.00000 0.00064 0.00057 2.06740 A6 2.06629 -0.01285 0.00000 -0.00137 -0.00144 2.06485 A7 0.96294 -0.00932 0.00000 0.02589 0.02619 0.98913 A8 1.99436 0.01112 0.00000 -0.00208 -0.00202 1.99234 A9 2.23396 -0.01184 0.00000 -0.00294 -0.00321 2.23075 A10 2.38805 0.00133 0.00000 -0.00714 -0.00744 2.38061 A11 1.72772 -0.00454 0.00000 -0.00021 -0.00010 1.72762 A12 1.98705 0.00345 0.00000 -0.00219 -0.00224 1.98481 A13 0.96294 -0.00932 0.00000 0.02589 0.02619 0.98913 A14 1.72772 -0.00454 0.00000 -0.00021 -0.00010 1.72762 A15 2.38805 0.00133 0.00000 -0.00714 -0.00744 2.38061 A16 2.23396 -0.01184 0.00000 -0.00294 -0.00321 2.23075 A17 1.99436 0.01112 0.00000 -0.00208 -0.00202 1.99234 A18 1.98705 0.00345 0.00000 -0.00219 -0.00224 1.98481 A19 2.14706 0.02548 0.00000 0.00061 0.00076 2.14782 A20 2.06629 -0.01285 0.00000 -0.00137 -0.00144 2.06485 A21 2.06683 -0.01281 0.00000 0.00064 0.00057 2.06740 A22 2.23459 -0.01185 0.00000 -0.00034 -0.00061 2.23398 A23 1.99582 0.01100 0.00000 0.00415 0.00415 1.99997 A24 1.98842 0.00345 0.00000 0.00370 0.00368 1.99210 A25 0.95038 -0.00921 0.00000 -0.02714 -0.02677 0.92361 A26 2.39135 0.00087 0.00000 0.00674 0.00648 2.39783 A27 1.72751 -0.00424 0.00000 -0.00116 -0.00113 1.72639 A28 0.95038 -0.00921 0.00000 -0.02714 -0.02677 0.92361 A29 1.72751 -0.00424 0.00000 -0.00116 -0.00113 1.72639 A30 2.39135 0.00087 0.00000 0.00674 0.00648 2.39783 D1 2.82328 0.01060 0.00000 0.02187 0.02171 2.84499 D2 -0.40294 0.00739 0.00000 0.02016 0.02006 -0.38288 D3 0.08629 0.00119 0.00000 -0.00170 -0.00167 0.08462 D4 -3.13993 -0.00202 0.00000 -0.00342 -0.00331 3.13994 D5 1.17586 -0.00667 0.00000 0.02290 0.02295 1.19881 D6 -2.81458 -0.01084 0.00000 0.01500 0.01515 -2.79943 D7 -0.08823 -0.00128 0.00000 -0.00657 -0.00653 -0.09476 D8 -1.88112 -0.00346 0.00000 0.02453 0.02450 -1.85662 D9 0.41162 -0.00763 0.00000 0.01662 0.01670 0.42832 D10 3.13797 0.00193 0.00000 -0.00494 -0.00498 3.13299 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.86427 0.00800 0.00000 0.01359 0.01347 0.87774 D13 -1.58056 0.00712 0.00000 0.02944 0.02938 -1.55118 D14 1.58056 -0.00712 0.00000 -0.02944 -0.02938 1.55118 D15 -0.69676 0.00088 0.00000 -0.01585 -0.01591 -0.71268 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.86427 -0.00800 0.00000 -0.01359 -0.01347 -0.87774 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.69676 -0.00088 0.00000 0.01585 0.01591 0.71268 D20 -1.17586 0.00667 0.00000 -0.02290 -0.02295 -1.19881 D21 1.88112 0.00346 0.00000 -0.02453 -0.02450 1.85662 D22 0.08823 0.00128 0.00000 0.00657 0.00653 0.09476 D23 -3.13797 -0.00193 0.00000 0.00494 0.00498 -3.13299 D24 2.81458 0.01084 0.00000 -0.01500 -0.01515 2.79943 D25 -0.41162 0.00763 0.00000 -0.01662 -0.01670 -0.42832 D26 -0.08629 -0.00119 0.00000 0.00170 0.00167 -0.08462 D27 -2.82328 -0.01060 0.00000 -0.02187 -0.02171 -2.84499 D28 3.13993 0.00202 0.00000 0.00342 0.00331 -3.13994 D29 0.40294 -0.00739 0.00000 -0.02016 -0.02006 0.38288 D30 -1.16365 0.00585 0.00000 0.02864 0.02859 -1.13506 D31 1.89331 0.00263 0.00000 0.02693 0.02694 1.92025 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -0.85831 -0.00816 0.00000 0.01158 0.01175 -0.84656 D34 1.59413 -0.00739 0.00000 0.02775 0.02779 1.62192 D35 -1.59413 0.00739 0.00000 -0.02775 -0.02779 -1.62192 D36 0.68916 -0.00077 0.00000 -0.01617 -0.01604 0.67311 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.85831 0.00816 0.00000 -0.01158 -0.01175 0.84656 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.68916 0.00077 0.00000 0.01617 0.01604 -0.67311 D41 1.16365 -0.00585 0.00000 -0.02864 -0.02859 1.13506 D42 -1.89331 -0.00263 0.00000 -0.02693 -0.02694 -1.92025 Item Value Threshold Converged? Maximum Force 0.026069 0.000450 NO RMS Force 0.009036 0.000300 NO Maximum Displacement 0.119053 0.001800 NO RMS Displacement 0.043459 0.001200 NO Predicted change in Energy= 5.844673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665770 -0.356913 0.867240 2 6 0 1.149665 -0.999365 -0.236211 3 6 0 -0.012811 -1.765386 -0.194815 4 6 0 0.012811 1.765386 0.194815 5 6 0 -1.149665 0.999365 0.236211 6 6 0 -1.665770 0.356913 -0.867240 7 1 0 2.703399 -0.046765 0.766245 8 1 0 1.625909 -0.838757 -1.197518 9 1 0 -1.625909 0.838757 1.197518 10 1 0 -1.314610 0.404346 -1.892864 11 1 0 -2.703399 0.046765 -0.766245 12 1 0 1.314610 -0.404346 1.892864 13 1 0 -0.113852 -2.466455 -1.021236 14 1 0 -0.606448 -2.027725 0.675546 15 1 0 0.606448 2.027725 -0.675546 16 1 0 0.113852 2.466455 1.021236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377212 0.000000 3 C 2.435034 1.392786 0.000000 4 C 2.772829 3.020276 3.552297 0.000000 5 C 3.188159 3.083022 3.020276 1.392786 0.000000 6 C 3.823234 3.188159 2.772829 2.435034 1.377212 7 H 1.087689 2.080013 3.354861 3.293887 4.027583 8 H 2.120610 1.084764 2.132945 3.364853 3.624649 9 H 3.517649 3.624649 3.364853 2.132945 1.084764 10 H 4.132838 3.284441 3.047259 2.823629 2.216803 11 H 4.681972 4.027583 3.293887 3.354861 2.080013 12 H 1.085112 2.216803 2.823629 3.047259 3.284441 13 H 3.344183 2.089281 1.088430 4.404918 3.829620 14 H 2.826894 2.229968 1.085705 3.873277 3.106666 15 H 3.031311 3.106666 3.873277 1.085705 2.229968 16 H 3.225456 3.829620 4.404918 1.088430 2.089281 6 7 8 9 10 6 C 0.000000 7 H 4.681972 0.000000 8 H 3.517649 2.375837 0.000000 9 H 2.120610 4.439938 4.373164 0.000000 10 H 1.085112 4.839294 3.267333 3.136253 0.000000 11 H 1.087689 5.620564 4.439938 2.375837 1.823696 12 H 4.132838 1.823696 3.136253 3.267333 4.679586 13 H 3.225456 4.121516 2.388984 4.258358 3.231571 14 H 3.031311 3.858434 3.147289 3.086822 3.607381 15 H 2.826894 3.283211 3.086822 3.147289 2.794224 16 H 3.344183 3.617603 4.258358 2.388984 3.845098 11 12 13 14 15 11 H 0.000000 12 H 4.839294 0.000000 13 H 3.617603 3.845098 0.000000 14 H 3.283211 2.794224 1.820496 0.000000 15 H 3.858434 3.607381 4.564645 4.443336 0.000000 16 H 4.121516 3.231571 5.343888 4.564645 1.820496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665770 -0.356913 0.867240 2 6 0 1.149665 -0.999365 -0.236211 3 6 0 -0.012811 -1.765386 -0.194815 4 6 0 0.012811 1.765386 0.194815 5 6 0 -1.149665 0.999365 0.236211 6 6 0 -1.665770 0.356913 -0.867240 7 1 0 2.703399 -0.046765 0.766245 8 1 0 1.625909 -0.838757 -1.197518 9 1 0 -1.625909 0.838757 1.197518 10 1 0 -1.314610 0.404346 -1.892864 11 1 0 -2.703399 0.046765 -0.766245 12 1 0 1.314610 -0.404346 1.892864 13 1 0 -0.113852 -2.466455 -1.021236 14 1 0 -0.606448 -2.027725 0.675546 15 1 0 0.606448 2.027725 -0.675546 16 1 0 0.113852 2.466455 1.021236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545208 2.7113786 1.9222735 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7905086038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.547091078 A.U. after 10 cycles Convg = 0.3345D-08 -V/T = 2.0039 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 0.011275659 0.021782550 -0.012474977 2 6 -0.024948667 -0.012213100 0.027516496 3 6 -0.000605364 0.000400127 -0.028407680 4 6 0.000605364 -0.000400127 0.028407680 5 6 0.024948667 0.012213100 -0.027516496 6 6 -0.011275659 -0.021782550 0.012474977 7 1 -0.010993084 0.011530529 0.003852359 8 1 0.001192540 -0.008588585 0.008893823 9 1 -0.001192540 0.008588585 -0.008893823 10 1 0.004591313 0.007010467 0.014336517 11 1 0.010993084 -0.011530529 -0.003852359 12 1 -0.004591313 -0.007010467 -0.014336517 13 1 -0.011525792 0.010556031 0.003030183 14 1 0.014037753 0.009427945 -0.002638226 15 1 -0.014037753 -0.009427945 0.002638226 16 1 0.011525792 -0.010556031 -0.003030183 ------------------------------------------------------------------- Cartesian Forces: Max 0.028407680 RMS 0.013445216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028752614 RMS 0.009020436 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00141 0.00498 0.01036 0.02067 0.02081 Eigenvalues --- 0.02167 0.02270 0.02296 0.02306 0.02531 Eigenvalues --- 0.02874 0.03210 0.03378 0.03484 0.06655 Eigenvalues --- 0.06892 0.09862 0.10190 0.10428 0.10835 Eigenvalues --- 0.11488 0.12253 0.13323 0.13615 0.15929 Eigenvalues --- 0.15942 0.16979 0.21859 0.34570 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34647 0.34847 0.34889 0.43049 0.45535 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D41 D30 D5 1 0.65028 0.63700 0.11836 -0.11836 0.11706 D20 D7 D22 D26 D3 1 -0.11706 0.10311 -0.10311 0.09442 -0.09442 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03680 -0.03680 -0.00907 0.02081 2 R2 0.00166 -0.00166 0.00000 0.00498 3 R3 0.00121 -0.00121 0.00000 0.01036 4 R4 -0.03735 0.03735 0.00000 0.02067 5 R5 -0.00016 0.00016 -0.01906 -0.00141 6 R6 0.64439 -0.64439 0.00308 0.02167 7 R7 -0.00189 0.00189 0.00281 0.02270 8 R8 -0.00162 0.00162 0.00000 0.02296 9 R9 -0.03735 0.03735 0.00000 0.02306 10 R10 -0.00162 0.00162 -0.00625 0.02531 11 R11 -0.00189 0.00189 0.00749 0.02874 12 R12 0.03680 -0.03680 0.00000 0.03210 13 R13 -0.00016 0.00016 -0.00194 0.03378 14 R14 0.00121 -0.00121 0.00000 0.03484 15 R15 0.00166 -0.00166 0.00000 0.06655 16 R16 -0.64843 0.64843 0.01009 0.06892 17 A1 -0.00931 0.00931 -0.00185 0.09862 18 A2 -0.00200 0.00200 0.00000 0.10190 19 A3 -0.00914 0.00914 -0.00288 0.10428 20 A4 0.00383 -0.00383 0.00000 0.10835 21 A5 -0.00499 0.00499 0.00000 0.11488 22 A6 0.00102 -0.00102 0.00226 0.12253 23 A7 -0.08655 0.08655 -0.01484 0.13323 24 A8 0.00992 -0.00992 0.00000 0.13615 25 A9 0.00618 -0.00618 0.00000 0.15929 26 A10 0.02434 -0.02434 -0.00013 0.15942 27 A11 -0.00228 0.00228 0.00000 0.16979 28 A12 0.00943 -0.00943 0.02547 0.21859 29 A13 -0.08655 0.08655 -0.01043 0.34570 30 A14 -0.00228 0.00228 0.00032 0.34595 31 A15 0.02434 -0.02434 0.00000 0.34595 32 A16 0.00618 -0.00618 0.00000 0.34595 33 A17 0.00992 -0.00992 -0.00023 0.34621 34 A18 0.00943 -0.00943 0.00000 0.34621 35 A19 0.00383 -0.00383 0.00000 0.34621 36 A20 0.00102 -0.00102 -0.00812 0.34647 37 A21 -0.00499 0.00499 0.00000 0.34847 38 A22 -0.00200 0.00200 -0.00873 0.34889 39 A23 -0.00931 0.00931 0.00393 0.43049 40 A24 -0.00914 0.00914 0.00595 0.45535 41 A25 0.07921 -0.07921 0.00000 0.48360 42 A26 -0.01965 0.01965 0.00000 0.48360 43 A27 0.00115 -0.00115 0.000001000.00000 44 A28 0.07921 -0.07921 0.000001000.00000 45 A29 0.00115 -0.00115 0.000001000.00000 46 A30 -0.01965 0.01965 0.000001000.00000 47 D1 -0.05420 0.05420 0.000001000.00000 48 D2 -0.05603 0.05603 0.000001000.00000 49 D3 0.01362 -0.01362 0.000001000.00000 50 D4 0.01178 -0.01178 0.000001000.00000 51 D5 -0.08333 0.08333 0.000001000.00000 52 D6 -0.06101 0.06101 0.000001000.00000 53 D7 0.01182 -0.01182 0.000001000.00000 54 D8 -0.08123 0.08123 0.000001000.00000 55 D9 -0.05890 0.05890 0.000001000.00000 56 D10 0.01393 -0.01393 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03881 0.03881 0.000001000.00000 59 D13 -0.08958 0.08958 0.000001000.00000 60 D14 0.08958 -0.08958 0.000001000.00000 61 D15 0.05077 -0.05077 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03881 -0.03881 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05077 0.05077 0.000001000.00000 66 D20 0.08333 -0.08333 0.000001000.00000 67 D21 0.08123 -0.08123 0.000001000.00000 68 D22 -0.01182 0.01182 0.000001000.00000 69 D23 -0.01393 0.01393 0.000001000.00000 70 D24 0.06101 -0.06101 0.000001000.00000 71 D25 0.05890 -0.05890 0.000001000.00000 72 D26 -0.01362 0.01362 0.000001000.00000 73 D27 0.05420 -0.05420 0.000001000.00000 74 D28 -0.01178 0.01178 0.000001000.00000 75 D29 0.05603 -0.05603 0.000001000.00000 76 D30 -0.07831 0.07831 0.000001000.00000 77 D31 -0.08014 0.08014 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04003 0.04003 0.000001000.00000 80 D34 -0.08953 0.08953 0.000001000.00000 81 D35 0.08953 -0.08953 0.000001000.00000 82 D36 0.04950 -0.04950 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04003 -0.04003 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04950 0.04950 0.000001000.00000 87 D41 0.07831 -0.07831 0.000001000.00000 88 D42 0.08014 -0.08014 0.000001000.00000 RFO step: Lambda0=2.421070812D-02 Lambda=-2.42591038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.115 Iteration 1 RMS(Cart)= 0.03792861 RMS(Int)= 0.00564966 Iteration 2 RMS(Cart)= 0.00847869 RMS(Int)= 0.00013296 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00013269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013269 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60255 0.00970 0.00000 -0.01119 -0.01105 2.59150 R2 2.05543 -0.00756 0.00000 -0.00241 -0.00241 2.05302 R3 2.05056 -0.01176 0.00000 -0.00180 -0.00180 2.04877 R4 2.63198 -0.00260 0.00000 0.01014 0.01019 2.64217 R5 2.04991 -0.00863 0.00000 -0.00055 -0.00055 2.04936 R6 6.71287 -0.02079 0.00000 -0.25516 -0.25531 6.45756 R7 2.05683 -0.00803 0.00000 -0.00138 -0.00138 2.05545 R8 2.05169 -0.01207 0.00000 -0.00094 -0.00094 2.05075 R9 2.63198 -0.00260 0.00000 0.01014 0.01019 2.64217 R10 2.05169 -0.01207 0.00000 -0.00094 -0.00094 2.05075 R11 2.05683 -0.00803 0.00000 -0.00138 -0.00138 2.05545 R12 2.60255 0.00970 0.00000 -0.01119 -0.01105 2.59150 R13 2.04991 -0.00863 0.00000 -0.00055 -0.00055 2.04936 R14 2.05056 -0.01176 0.00000 -0.00180 -0.00180 2.04877 R15 2.05543 -0.00756 0.00000 -0.00241 -0.00241 2.05302 R16 7.22487 -0.02875 0.00000 0.14521 0.14521 7.37008 A1 1.99997 0.01061 0.00000 0.00736 0.00728 2.00725 A2 2.23398 -0.01168 0.00000 -0.00519 -0.00545 2.22853 A3 1.99210 0.00340 0.00000 0.00545 0.00547 1.99756 A4 2.14782 0.02486 0.00000 0.00249 0.00259 2.15041 A5 2.06740 -0.01240 0.00000 -0.00014 -0.00019 2.06721 A6 2.06485 -0.01264 0.00000 -0.00277 -0.00283 2.06202 A7 0.98913 -0.00944 0.00000 0.02356 0.02369 1.01282 A8 1.99234 0.01123 0.00000 0.00122 0.00140 1.99374 A9 2.23075 -0.01168 0.00000 -0.00773 -0.00797 2.22278 A10 2.38061 0.00238 0.00000 -0.00763 -0.00792 2.37269 A11 1.72762 -0.00520 0.00000 -0.00191 -0.00171 1.72591 A12 1.98481 0.00337 0.00000 -0.00021 -0.00032 1.98449 A13 0.98913 -0.00944 0.00000 0.02356 0.02369 1.01282 A14 1.72762 -0.00520 0.00000 -0.00191 -0.00171 1.72591 A15 2.38061 0.00238 0.00000 -0.00763 -0.00792 2.37269 A16 2.23075 -0.01168 0.00000 -0.00773 -0.00797 2.22278 A17 1.99234 0.01123 0.00000 0.00122 0.00140 1.99374 A18 1.98481 0.00337 0.00000 -0.00021 -0.00032 1.98449 A19 2.14782 0.02486 0.00000 0.00249 0.00259 2.15041 A20 2.06485 -0.01264 0.00000 -0.00277 -0.00283 2.06202 A21 2.06740 -0.01240 0.00000 -0.00014 -0.00019 2.06721 A22 2.23398 -0.01168 0.00000 -0.00519 -0.00545 2.22853 A23 1.99997 0.01061 0.00000 0.00736 0.00728 2.00725 A24 1.99210 0.00340 0.00000 0.00545 0.00547 1.99756 A25 0.92361 -0.00885 0.00000 -0.02739 -0.02700 0.89661 A26 2.39783 0.00002 0.00000 0.00557 0.00538 2.40321 A27 1.72639 -0.00359 0.00000 -0.00335 -0.00340 1.72298 A28 0.92361 -0.00885 0.00000 -0.02739 -0.02700 0.89661 A29 1.72639 -0.00359 0.00000 -0.00335 -0.00340 1.72298 A30 2.39783 0.00002 0.00000 0.00557 0.00538 2.40321 D1 2.84499 0.00991 0.00000 0.03059 0.03044 2.87543 D2 -0.38288 0.00675 0.00000 0.02464 0.02454 -0.35834 D3 0.08462 0.00102 0.00000 0.00458 0.00470 0.08932 D4 3.13994 -0.00215 0.00000 -0.00136 -0.00121 3.13873 D5 1.19881 -0.00836 0.00000 0.01454 0.01452 1.21334 D6 -2.79943 -0.01114 0.00000 0.00536 0.00546 -2.79397 D7 -0.09476 -0.00146 0.00000 -0.01289 -0.01279 -0.10755 D8 -1.85662 -0.00521 0.00000 0.02035 0.02028 -1.83634 D9 0.42832 -0.00799 0.00000 0.01118 0.01122 0.43955 D10 3.13299 0.00169 0.00000 -0.00708 -0.00702 3.12597 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.87774 0.00756 0.00000 0.01626 0.01620 0.89394 D13 -1.55118 0.00648 0.00000 0.03124 0.03114 -1.52003 D14 1.55118 -0.00648 0.00000 -0.03124 -0.03114 1.52003 D15 -0.71268 0.00109 0.00000 -0.01498 -0.01494 -0.72762 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.87774 -0.00756 0.00000 -0.01626 -0.01620 -0.89394 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.71268 -0.00109 0.00000 0.01498 0.01494 0.72762 D20 -1.19881 0.00836 0.00000 -0.01454 -0.01452 -1.21334 D21 1.85662 0.00521 0.00000 -0.02035 -0.02028 1.83634 D22 0.09476 0.00146 0.00000 0.01289 0.01279 0.10755 D23 -3.13299 -0.00169 0.00000 0.00708 0.00702 -3.12597 D24 2.79943 0.01114 0.00000 -0.00536 -0.00546 2.79397 D25 -0.42832 0.00799 0.00000 -0.01118 -0.01122 -0.43955 D26 -0.08462 -0.00102 0.00000 -0.00458 -0.00470 -0.08932 D27 -2.84499 -0.00991 0.00000 -0.03059 -0.03044 -2.87543 D28 -3.13994 0.00215 0.00000 0.00136 0.00121 -3.13873 D29 0.38288 -0.00675 0.00000 -0.02464 -0.02454 0.35834 D30 -1.13506 0.00409 0.00000 0.03489 0.03483 -1.10024 D31 1.92025 0.00092 0.00000 0.02894 0.02893 1.94918 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -0.84656 -0.00841 0.00000 0.00856 0.00879 -0.83777 D34 1.62192 -0.00789 0.00000 0.02299 0.02303 1.64495 D35 -1.62192 0.00789 0.00000 -0.02299 -0.02303 -1.64495 D36 0.67311 -0.00052 0.00000 -0.01443 -0.01424 0.65888 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.84656 0.00841 0.00000 -0.00856 -0.00879 0.83777 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.67311 0.00052 0.00000 0.01443 0.01424 -0.65888 D41 1.13506 -0.00409 0.00000 -0.03489 -0.03483 1.10024 D42 -1.92025 -0.00092 0.00000 -0.02894 -0.02893 -1.94918 Item Value Threshold Converged? Maximum Force 0.028753 0.000450 NO RMS Force 0.009020 0.000300 NO Maximum Displacement 0.142393 0.001800 NO RMS Displacement 0.044538 0.001200 NO Predicted change in Energy=-1.353728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702310 -0.352588 0.883442 2 6 0 1.167457 -0.965885 -0.220385 3 6 0 -0.023243 -1.698061 -0.188018 4 6 0 0.023243 1.698061 0.188018 5 6 0 -1.167457 0.965885 0.220385 6 6 0 -1.702310 0.352588 -0.883442 7 1 0 2.739435 -0.045726 0.780977 8 1 0 1.644759 -0.807696 -1.181240 9 1 0 -1.644759 0.807696 1.181240 10 1 0 -1.348668 0.404394 -1.906993 11 1 0 -2.739435 0.045726 -0.780977 12 1 0 1.348668 -0.404394 1.906993 13 1 0 -0.143872 -2.391104 -1.017613 14 1 0 -0.614533 -1.955313 0.684836 15 1 0 0.614533 1.955313 -0.684836 16 1 0 0.143872 2.391104 1.017613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371362 0.000000 3 C 2.436362 1.398177 0.000000 4 C 2.740081 2.927905 3.417193 0.000000 5 C 3.227008 3.062326 2.927905 1.398177 0.000000 6 C 3.900076 3.227008 2.740081 2.436362 1.371362 7 H 1.086412 2.078589 3.361778 3.281782 4.074485 8 H 2.115029 1.084474 2.135760 3.283748 3.608144 9 H 3.554971 3.608144 3.283748 2.135760 1.084474 10 H 4.203334 3.324635 3.021911 2.818650 2.207679 11 H 4.760047 4.074485 3.281782 3.361778 2.078589 12 H 1.084160 2.207679 2.818650 3.021911 3.324635 13 H 3.343343 2.094374 1.087698 4.266467 3.721524 14 H 2.824169 2.230220 1.085208 3.741755 3.009126 15 H 2.994857 3.009126 3.741755 1.085208 2.230220 16 H 3.158256 3.721524 4.266467 1.087698 2.094374 6 7 8 9 10 6 C 0.000000 7 H 4.760047 0.000000 8 H 3.554971 2.372596 0.000000 9 H 2.115029 4.484384 4.360245 0.000000 10 H 1.084160 4.913286 3.310058 3.128499 0.000000 11 H 1.086412 5.697901 4.484384 2.372596 1.825044 12 H 4.203334 1.825044 3.128499 3.310058 4.740913 13 H 3.158256 4.129065 2.394401 4.161723 3.171331 14 H 2.994857 3.860682 3.147009 2.990318 3.581166 15 H 2.824169 3.266187 2.990318 3.147009 2.784453 16 H 3.343343 3.568065 4.161723 2.394401 3.837709 11 12 13 14 15 11 H 0.000000 12 H 4.913286 0.000000 13 H 3.568065 3.837709 0.000000 14 H 3.266187 2.784453 1.819276 0.000000 15 H 3.860682 3.581166 4.424620 4.321991 0.000000 16 H 4.129065 3.171331 5.205233 4.424620 1.819276 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702310 -0.352588 0.883442 2 6 0 1.167457 -0.965885 -0.220385 3 6 0 -0.023243 -1.698061 -0.188018 4 6 0 0.023243 1.698061 0.188018 5 6 0 -1.167457 0.965885 0.220385 6 6 0 -1.702310 0.352588 -0.883442 7 1 0 2.739435 -0.045726 0.780977 8 1 0 1.644759 -0.807696 -1.181240 9 1 0 -1.644759 0.807696 1.181240 10 1 0 -1.348668 0.404394 -1.906993 11 1 0 -2.739435 0.045726 -0.780977 12 1 0 1.348668 -0.404394 1.906993 13 1 0 -0.143872 -2.391104 -1.017613 14 1 0 -0.614533 -1.955313 0.684836 15 1 0 0.614533 1.955313 -0.684836 16 1 0 0.143872 2.391104 1.017613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552152 2.7264201 1.9471808 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6922067490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.548321083 A.U. after 10 cycles Convg = 0.5363D-08 -V/T = 2.0038 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 0.008458891 0.023566078 -0.010110041 2 6 -0.030152162 -0.017469752 0.021508583 3 6 0.002638675 -0.001357170 -0.028498215 4 6 -0.002638675 0.001357170 0.028498215 5 6 0.030152162 0.017469752 -0.021508583 6 6 -0.008458891 -0.023566078 0.010110041 7 1 -0.010113478 0.011321435 0.004077068 8 1 0.000912175 -0.008543380 0.008384882 9 1 -0.000912175 0.008543380 -0.008384882 10 1 0.004242750 0.006551254 0.013486180 11 1 0.010113478 -0.011321435 -0.004077068 12 1 -0.004242750 -0.006551254 -0.013486180 13 1 -0.010334203 0.010041866 0.003135809 14 1 0.013692123 0.008780460 -0.002547380 15 1 -0.013692123 -0.008780460 0.002547380 16 1 0.010334203 -0.010041866 -0.003135809 ------------------------------------------------------------------- Cartesian Forces: Max 0.030152162 RMS 0.013462255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030891702 RMS 0.008861399 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00146 0.00501 0.01030 0.01991 0.02106 Eigenvalues --- 0.02140 0.02269 0.02305 0.02394 0.02620 Eigenvalues --- 0.02821 0.03101 0.03420 0.03575 0.06650 Eigenvalues --- 0.06909 0.09688 0.10214 0.10604 0.10843 Eigenvalues --- 0.11481 0.12221 0.13393 0.13686 0.15921 Eigenvalues --- 0.15936 0.17028 0.21778 0.34572 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34647 0.34847 0.34889 0.42902 0.45580 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D41 D30 D5 1 0.64953 0.62582 0.12325 -0.12325 0.12131 D20 D7 D22 D26 D3 1 -0.12131 0.10942 -0.10942 0.10117 -0.10117 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03617 -0.03617 -0.01694 0.02140 2 R2 0.00151 -0.00151 0.00000 0.00501 3 R3 0.00100 -0.00100 0.00000 0.01030 4 R4 -0.03717 0.03717 0.00000 0.01991 5 R5 -0.00030 0.00030 0.00371 0.02106 6 R6 0.64073 -0.64073 -0.01766 0.00146 7 R7 -0.00204 0.00204 0.00292 0.02269 8 R8 -0.00182 0.00182 0.00000 0.02305 9 R9 -0.03717 0.03717 0.00000 0.02394 10 R10 -0.00182 0.00182 -0.00555 0.02620 11 R11 -0.00204 0.00204 0.00704 0.02821 12 R12 0.03617 -0.03617 0.00000 0.03101 13 R13 -0.00030 0.00030 -0.00268 0.03420 14 R14 0.00100 -0.00100 0.00000 0.03575 15 R15 0.00151 -0.00151 0.00000 0.06650 16 R16 -0.65124 0.65124 0.00937 0.06909 17 A1 -0.00857 0.00857 -0.00188 0.09688 18 A2 -0.00057 0.00057 0.00000 0.10214 19 A3 -0.00921 0.00921 -0.00258 0.10604 20 A4 0.00675 -0.00675 0.00000 0.10843 21 A5 -0.00639 0.00639 0.00000 0.11481 22 A6 -0.00063 0.00063 -0.00368 0.12221 23 A7 -0.08942 0.08942 -0.01411 0.13393 24 A8 0.01001 -0.01001 0.00000 0.13686 25 A9 0.00761 -0.00761 0.00000 0.15921 26 A10 0.02680 -0.02680 -0.00027 0.15936 27 A11 -0.00361 0.00361 0.00000 0.17028 28 A12 0.00987 -0.00987 0.02409 0.21778 29 A13 -0.08942 0.08942 -0.00982 0.34572 30 A14 -0.00361 0.00361 0.00039 0.34595 31 A15 0.02680 -0.02680 0.00000 0.34595 32 A16 0.00761 -0.00761 0.00000 0.34595 33 A17 0.01001 -0.01001 -0.00043 0.34621 34 A18 0.00987 -0.00987 0.00000 0.34621 35 A19 0.00675 -0.00675 0.00000 0.34621 36 A20 -0.00063 0.00063 -0.00772 0.34647 37 A21 -0.00639 0.00639 0.00000 0.34847 38 A22 -0.00057 0.00057 -0.00831 0.34889 39 A23 -0.00857 0.00857 0.00320 0.42902 40 A24 -0.00921 0.00921 0.01037 0.45580 41 A25 0.07600 -0.07600 0.00000 0.48360 42 A26 -0.01845 0.01845 0.00000 0.48360 43 A27 0.00137 -0.00137 0.000001000.00000 44 A28 0.07600 -0.07600 0.000001000.00000 45 A29 0.00137 -0.00137 0.000001000.00000 46 A30 -0.01845 0.01845 0.000001000.00000 47 D1 -0.05116 0.05116 0.000001000.00000 48 D2 -0.05475 0.05475 0.000001000.00000 49 D3 0.01418 -0.01418 0.000001000.00000 50 D4 0.01060 -0.01060 0.000001000.00000 51 D5 -0.08609 0.08609 0.000001000.00000 52 D6 -0.06418 0.06418 0.000001000.00000 53 D7 0.01044 -0.01044 0.000001000.00000 54 D8 -0.08223 0.08223 0.000001000.00000 55 D9 -0.06032 0.06032 0.000001000.00000 56 D10 0.01431 -0.01431 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03860 0.03860 0.000001000.00000 59 D13 -0.08955 0.08955 0.000001000.00000 60 D14 0.08955 -0.08955 0.000001000.00000 61 D15 0.05095 -0.05095 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03860 -0.03860 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05095 0.05095 0.000001000.00000 66 D20 0.08609 -0.08609 0.000001000.00000 67 D21 0.08223 -0.08223 0.000001000.00000 68 D22 -0.01044 0.01044 0.000001000.00000 69 D23 -0.01431 0.01431 0.000001000.00000 70 D24 0.06418 -0.06418 0.000001000.00000 71 D25 0.06032 -0.06032 0.000001000.00000 72 D26 -0.01418 0.01418 0.000001000.00000 73 D27 0.05116 -0.05116 0.000001000.00000 74 D28 -0.01060 0.01060 0.000001000.00000 75 D29 0.05475 -0.05475 0.000001000.00000 76 D30 -0.07644 0.07644 0.000001000.00000 77 D31 -0.08003 0.08003 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04107 0.04107 0.000001000.00000 80 D34 -0.08972 0.08972 0.000001000.00000 81 D35 0.08972 -0.08972 0.000001000.00000 82 D36 0.04864 -0.04864 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04107 -0.04107 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04864 0.04864 0.000001000.00000 87 D41 0.07644 -0.07644 0.000001000.00000 88 D42 0.08003 -0.08003 0.000001000.00000 RFO step: Lambda0=3.073618688D-02 Lambda=-2.15476909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.162 Iteration 1 RMS(Cart)= 0.03619815 RMS(Int)= 0.00721618 Iteration 2 RMS(Cart)= 0.01091148 RMS(Int)= 0.00013322 Iteration 3 RMS(Cart)= 0.00001997 RMS(Int)= 0.00013245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013245 ClnCor: largest displacement from symmetrization is 9.66D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59150 0.01426 0.00000 -0.00961 -0.00951 2.58199 R2 2.05302 -0.00684 0.00000 -0.00295 -0.00295 2.05007 R3 2.04877 -0.01104 0.00000 -0.00215 -0.00215 2.04662 R4 2.64217 -0.00732 0.00000 0.00816 0.00813 2.65030 R5 2.04936 -0.00827 0.00000 -0.00070 -0.00070 2.04866 R6 6.45756 -0.01551 0.00000 -0.27056 -0.27068 6.18688 R7 2.05545 -0.00764 0.00000 -0.00205 -0.00205 2.05340 R8 2.05075 -0.01159 0.00000 -0.00139 -0.00139 2.04935 R9 2.64217 -0.00732 0.00000 0.00816 0.00813 2.65030 R10 2.05075 -0.01159 0.00000 -0.00139 -0.00139 2.04935 R11 2.05545 -0.00764 0.00000 -0.00205 -0.00205 2.05340 R12 2.59150 0.01426 0.00000 -0.00961 -0.00951 2.58199 R13 2.04936 -0.00827 0.00000 -0.00070 -0.00070 2.04866 R14 2.04877 -0.01104 0.00000 -0.00215 -0.00215 2.04662 R15 2.05302 -0.00684 0.00000 -0.00295 -0.00295 2.05007 R16 7.37008 -0.03089 0.00000 0.11461 0.11466 7.48474 A1 2.00725 0.00983 0.00000 0.00812 0.00803 2.01527 A2 2.22853 -0.01110 0.00000 -0.00769 -0.00793 2.22060 A3 1.99756 0.00322 0.00000 0.00649 0.00652 2.00408 A4 2.15041 0.02301 0.00000 0.00242 0.00249 2.15290 A5 2.06721 -0.01148 0.00000 -0.00017 -0.00021 2.06699 A6 2.06202 -0.01172 0.00000 -0.00291 -0.00296 2.05906 A7 1.01282 -0.00931 0.00000 0.02229 0.02231 1.03513 A8 1.99374 0.01098 0.00000 0.00290 0.00312 1.99686 A9 2.22278 -0.01113 0.00000 -0.01038 -0.01060 2.21218 A10 2.37269 0.00361 0.00000 -0.00714 -0.00740 2.36529 A11 1.72591 -0.00578 0.00000 -0.00275 -0.00249 1.72342 A12 1.98449 0.00310 0.00000 0.00063 0.00049 1.98498 A13 1.01282 -0.00931 0.00000 0.02229 0.02231 1.03513 A14 1.72591 -0.00578 0.00000 -0.00275 -0.00249 1.72342 A15 2.37269 0.00361 0.00000 -0.00714 -0.00740 2.36529 A16 2.22278 -0.01113 0.00000 -0.01038 -0.01060 2.21218 A17 1.99374 0.01098 0.00000 0.00290 0.00312 1.99686 A18 1.98449 0.00310 0.00000 0.00063 0.00049 1.98498 A19 2.15041 0.02301 0.00000 0.00242 0.00249 2.15290 A20 2.06202 -0.01172 0.00000 -0.00291 -0.00296 2.05906 A21 2.06721 -0.01148 0.00000 -0.00017 -0.00021 2.06699 A22 2.22853 -0.01110 0.00000 -0.00769 -0.00793 2.22060 A23 2.00725 0.00983 0.00000 0.00812 0.00803 2.01527 A24 1.99756 0.00322 0.00000 0.00649 0.00652 2.00408 A25 0.89661 -0.00813 0.00000 -0.02604 -0.02568 0.87093 A26 2.40321 -0.00065 0.00000 0.00507 0.00493 2.40814 A27 1.72298 -0.00296 0.00000 -0.00478 -0.00488 1.71811 A28 0.89661 -0.00813 0.00000 -0.02604 -0.02568 0.87093 A29 1.72298 -0.00296 0.00000 -0.00478 -0.00488 1.71811 A30 2.40321 -0.00065 0.00000 0.00507 0.00493 2.40814 D1 2.87543 0.00897 0.00000 0.03500 0.03488 2.91031 D2 -0.35834 0.00587 0.00000 0.02629 0.02618 -0.33216 D3 0.08932 0.00099 0.00000 0.00942 0.00958 0.09890 D4 3.13873 -0.00212 0.00000 0.00071 0.00088 3.13962 D5 1.21334 -0.00996 0.00000 0.00820 0.00815 1.22149 D6 -2.79397 -0.01105 0.00000 -0.00016 -0.00009 -2.79406 D7 -0.10755 -0.00175 0.00000 -0.01746 -0.01732 -0.12487 D8 -1.83634 -0.00688 0.00000 0.01675 0.01667 -1.81966 D9 0.43955 -0.00796 0.00000 0.00840 0.00843 0.44797 D10 3.12597 0.00134 0.00000 -0.00891 -0.00880 3.11717 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.89394 0.00684 0.00000 0.01748 0.01745 0.91139 D13 -1.52003 0.00558 0.00000 0.03094 0.03083 -1.48920 D14 1.52003 -0.00558 0.00000 -0.03094 -0.03083 1.48920 D15 -0.72762 0.00126 0.00000 -0.01346 -0.01338 -0.74100 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.89394 -0.00684 0.00000 -0.01748 -0.01745 -0.91139 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.72762 -0.00126 0.00000 0.01346 0.01338 0.74100 D20 -1.21334 0.00996 0.00000 -0.00820 -0.00815 -1.22149 D21 1.83634 0.00688 0.00000 -0.01675 -0.01667 1.81966 D22 0.10755 0.00175 0.00000 0.01746 0.01732 0.12487 D23 -3.12597 -0.00134 0.00000 0.00891 0.00880 -3.11717 D24 2.79397 0.01105 0.00000 0.00016 0.00009 2.79406 D25 -0.43955 0.00796 0.00000 -0.00840 -0.00843 -0.44797 D26 -0.08932 -0.00099 0.00000 -0.00942 -0.00958 -0.09890 D27 -2.87543 -0.00897 0.00000 -0.03500 -0.03488 -2.91031 D28 -3.13873 0.00212 0.00000 -0.00071 -0.00088 -3.13962 D29 0.35834 -0.00587 0.00000 -0.02629 -0.02618 0.33216 D30 -1.10024 0.00246 0.00000 0.03866 0.03863 -1.06161 D31 1.94918 -0.00064 0.00000 0.02994 0.02994 1.97911 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.83777 -0.00836 0.00000 0.00723 0.00749 -0.83027 D34 1.64495 -0.00813 0.00000 0.02067 0.02072 1.66567 D35 -1.64495 0.00813 0.00000 -0.02067 -0.02072 -1.66567 D36 0.65888 -0.00023 0.00000 -0.01344 -0.01322 0.64565 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.83777 0.00836 0.00000 -0.00723 -0.00749 0.83027 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.65888 0.00023 0.00000 0.01344 0.01322 -0.64565 D41 1.10024 -0.00246 0.00000 -0.03866 -0.03863 1.06161 D42 -1.94918 0.00064 0.00000 -0.02994 -0.02994 -1.97911 Item Value Threshold Converged? Maximum Force 0.030892 0.000450 NO RMS Force 0.008861 0.000300 NO Maximum Displacement 0.153715 0.001800 NO RMS Displacement 0.045424 0.001200 NO Predicted change in Energy=-7.810136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731872 -0.343241 0.897049 2 6 0 1.180789 -0.930602 -0.206659 3 6 0 -0.036749 -1.626297 -0.183038 4 6 0 0.036749 1.626297 0.183038 5 6 0 -1.180789 0.930602 0.206659 6 6 0 -1.731872 0.343241 -0.897049 7 1 0 2.767405 -0.036619 0.794295 8 1 0 1.659725 -0.776193 -1.166899 9 1 0 -1.659725 0.776193 1.166899 10 1 0 -1.373721 0.400513 -1.917531 11 1 0 -2.767405 0.036619 -0.794295 12 1 0 1.373721 -0.400513 1.917531 13 1 0 -0.179679 -2.309762 -1.015607 14 1 0 -0.623514 -1.877671 0.693659 15 1 0 0.623514 1.877671 -0.693659 16 1 0 0.179679 2.309762 1.015607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366330 0.000000 3 C 2.437385 1.402479 0.000000 4 C 2.694872 2.828148 3.273956 0.000000 5 C 3.253138 3.035121 2.828148 1.402479 0.000000 6 C 3.960753 3.253138 2.694872 2.437385 1.366330 7 H 1.084852 2.078092 3.368314 3.255059 4.107197 8 H 2.110103 1.084105 2.137448 3.198177 3.587245 9 H 3.581743 3.587245 3.198177 2.137448 1.084105 10 H 4.256729 3.350294 2.983944 2.811470 2.197817 11 H 4.821663 4.107197 3.255059 3.368314 2.078092 12 H 1.083022 2.197817 2.811470 2.983944 3.350294 13 H 3.343574 2.099369 1.086611 4.120212 3.605012 14 H 2.818455 2.227784 1.084472 3.602010 2.904156 15 H 2.948093 2.904156 3.602010 1.084472 2.227784 16 H 3.076001 3.605012 4.120212 1.086611 2.099369 6 7 8 9 10 6 C 0.000000 7 H 4.821663 0.000000 8 H 3.581743 2.370698 0.000000 9 H 2.110103 4.516523 4.344567 0.000000 10 H 1.083022 4.969307 3.339144 3.120360 0.000000 11 H 1.084852 5.758742 4.516523 2.370698 1.826591 12 H 4.256729 1.826591 3.120360 3.339144 4.785163 13 H 3.076001 4.138626 2.399610 4.059186 3.095931 14 H 2.948093 3.859784 3.144537 2.888024 3.545595 15 H 2.818455 3.236477 2.888024 3.144537 2.769261 16 H 3.343574 3.500116 4.059186 2.399610 3.829045 11 12 13 14 15 11 H 0.000000 12 H 4.969307 0.000000 13 H 3.500116 3.829045 0.000000 14 H 3.236477 2.769261 1.818044 0.000000 15 H 3.859784 3.545595 4.275904 4.193128 0.000000 16 H 4.138626 3.095931 5.059147 4.275904 1.818044 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731872 -0.343241 0.897049 2 6 0 1.180789 -0.930602 -0.206659 3 6 0 -0.036749 -1.626297 -0.183038 4 6 0 0.036749 1.626297 0.183038 5 6 0 -1.180789 0.930602 0.206659 6 6 0 -1.731872 0.343241 -0.897049 7 1 0 2.767405 -0.036619 0.794295 8 1 0 1.659725 -0.776193 -1.166899 9 1 0 -1.659725 0.776193 1.166899 10 1 0 -1.373721 0.400513 -1.917531 11 1 0 -2.767405 0.036619 -0.794295 12 1 0 1.373721 -0.400513 1.917531 13 1 0 -0.179679 -2.309762 -1.015607 14 1 0 -0.623514 -1.877671 0.693659 15 1 0 0.623514 1.877671 -0.693659 16 1 0 0.179679 2.309762 1.015607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7134790 2.7424443 1.9822129 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9874097138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.548885791 A.U. after 10 cycles Convg = 0.8481D-08 -V/T = 2.0036 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 0.005247265 0.024779176 -0.008018683 2 6 -0.034483961 -0.022136531 0.015170689 3 6 0.005574587 -0.004741898 -0.028503711 4 6 -0.005574587 0.004741898 0.028503711 5 6 0.034483961 0.022136531 -0.015170689 6 6 -0.005247265 -0.024779176 0.008018683 7 1 -0.009049542 0.010917903 0.004261678 8 1 0.000670797 -0.008314329 0.007841320 9 1 -0.000670797 0.008314329 -0.007841320 10 1 0.003741091 0.006020070 0.012420880 11 1 0.009049542 -0.010917903 -0.004261678 12 1 -0.003741091 -0.006020070 -0.012420880 13 1 -0.008897903 0.009032126 0.003268199 14 1 0.013078979 0.007931034 -0.002479655 15 1 -0.013078979 -0.007931034 0.002479655 16 1 0.008897903 -0.009032126 -0.003268199 ------------------------------------------------------------------- Cartesian Forces: Max 0.034483961 RMS 0.013613049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032547428 RMS 0.008690314 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00069 0.00505 0.01021 0.01922 0.02027 Eigenvalues --- 0.02212 0.02306 0.02406 0.02490 0.02760 Eigenvalues --- 0.02816 0.02993 0.03486 0.03661 0.06644 Eigenvalues --- 0.06966 0.09610 0.10243 0.10771 0.10863 Eigenvalues --- 0.11474 0.12180 0.13489 0.13784 0.15908 Eigenvalues --- 0.15926 0.17094 0.21709 0.34575 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34647 0.34847 0.34889 0.42691 0.45901 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D5 D20 D6 1 0.85336 0.28423 0.14472 -0.14472 0.11758 D24 D26 D3 D13 D14 1 -0.11758 0.09953 -0.09953 0.09527 -0.09527 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03536 0.00953 -0.03841 0.00069 2 R2 0.00129 0.00653 0.00000 0.00505 3 R3 0.00075 -0.00361 0.00000 0.01021 4 R4 -0.03689 0.01429 0.00000 0.01922 5 R5 -0.00046 -0.00645 0.00848 0.02027 6 R6 0.63434 0.28423 -0.00293 0.02212 7 R7 -0.00226 0.00657 0.00000 0.02306 8 R8 -0.00208 -0.00358 0.00994 0.02406 9 R9 -0.03689 0.01429 0.00000 0.02490 10 R10 -0.00208 -0.00358 0.01379 0.02760 11 R11 -0.00226 0.00657 -0.00362 0.02816 12 R12 0.03536 0.00953 0.00000 0.02993 13 R13 -0.00046 -0.00645 -0.00731 0.03486 14 R14 0.00075 -0.00361 0.00000 0.03661 15 R15 0.00129 0.00653 0.00000 0.06644 16 R16 -0.65601 0.85336 0.01507 0.06966 17 A1 -0.00758 0.01038 -0.00155 0.09610 18 A2 0.00046 0.01243 0.00000 0.10243 19 A3 -0.00925 -0.01131 -0.00501 0.10771 20 A4 0.00935 0.02352 0.00000 0.10863 21 A5 -0.00759 -0.00859 0.00000 0.11474 22 A6 -0.00222 -0.00893 -0.00946 0.12180 23 A7 -0.09240 0.06409 -0.02682 0.13489 24 A8 0.01028 0.01362 0.00000 0.13784 25 A9 0.00874 0.00220 0.00000 0.15908 26 A10 0.02954 -0.02389 -0.00068 0.15926 27 A11 -0.00539 -0.00044 0.00000 0.17094 28 A12 0.01049 -0.02471 0.04426 0.21709 29 A13 -0.09240 0.06409 -0.01802 0.34575 30 A14 -0.00539 -0.00044 0.00073 0.34595 31 A15 0.02954 -0.02389 0.00000 0.34595 32 A16 0.00874 0.00220 0.00000 0.34595 33 A17 0.01028 0.01362 -0.00108 0.34621 34 A18 0.01049 -0.02471 0.00000 0.34621 35 A19 0.00935 0.02352 0.00000 0.34621 36 A20 -0.00222 -0.00893 -0.01436 0.34647 37 A21 -0.00759 -0.00859 0.00000 0.34847 38 A22 0.00046 0.01243 -0.01560 0.34889 39 A23 -0.00758 0.01038 0.00441 0.42691 40 A24 -0.00925 -0.01131 0.03026 0.45901 41 A25 0.07266 -0.02358 0.00000 0.48360 42 A26 -0.01757 -0.00973 0.00000 0.48360 43 A27 0.00177 0.01150 0.000001000.00000 44 A28 0.07266 -0.02358 0.000001000.00000 45 A29 0.00177 0.01150 0.000001000.00000 46 A30 -0.01757 -0.00973 0.000001000.00000 47 D1 -0.04761 -0.05902 0.000001000.00000 48 D2 -0.05322 0.01158 0.000001000.00000 49 D3 0.01501 -0.09953 0.000001000.00000 50 D4 0.00939 -0.02893 0.000001000.00000 51 D5 -0.08957 0.14472 0.000001000.00000 52 D6 -0.06794 0.11758 0.000001000.00000 53 D7 0.00847 0.08931 0.000001000.00000 54 D8 -0.08368 0.07442 0.000001000.00000 55 D9 -0.06206 0.04727 0.000001000.00000 56 D10 0.01436 0.01901 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03836 0.01411 0.000001000.00000 59 D13 -0.08946 0.09527 0.000001000.00000 60 D14 0.08946 -0.09527 0.000001000.00000 61 D15 0.05111 -0.08116 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03836 -0.01411 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.05111 0.08116 0.000001000.00000 66 D20 0.08957 -0.14472 0.000001000.00000 67 D21 0.08368 -0.07442 0.000001000.00000 68 D22 -0.00847 -0.08931 0.000001000.00000 69 D23 -0.01436 -0.01901 0.000001000.00000 70 D24 0.06794 -0.11758 0.000001000.00000 71 D25 0.06206 -0.04727 0.000001000.00000 72 D26 -0.01501 0.09953 0.000001000.00000 73 D27 0.04761 0.05902 0.000001000.00000 74 D28 -0.00939 0.02893 0.000001000.00000 75 D29 0.05322 -0.01158 0.000001000.00000 76 D30 -0.07437 -0.07619 0.000001000.00000 77 D31 -0.07998 -0.00560 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04244 0.01957 0.000001000.00000 80 D34 -0.09011 0.00054 0.000001000.00000 81 D35 0.09011 -0.00054 0.000001000.00000 82 D36 0.04768 0.01903 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04244 -0.01957 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04768 -0.01903 0.000001000.00000 87 D41 0.07437 0.07619 0.000001000.00000 88 D42 0.07998 0.00560 0.000001000.00000 RFO step: Lambda0=3.876016176D-02 Lambda=-2.76772185D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.03568260 RMS(Int)= 0.00556836 Iteration 2 RMS(Cart)= 0.00871592 RMS(Int)= 0.00017394 Iteration 3 RMS(Cart)= 0.00001358 RMS(Int)= 0.00017372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017372 ClnCor: largest displacement from symmetrization is 2.93D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58199 0.01822 0.00000 0.01453 0.01444 2.59643 R2 2.05007 -0.00596 0.00000 -0.00314 -0.00314 2.04693 R3 2.04662 -0.01015 0.00000 -0.00905 -0.00905 2.03757 R4 2.65030 -0.01171 0.00000 -0.00330 -0.00336 2.64695 R5 2.04866 -0.00783 0.00000 -0.00785 -0.00785 2.04081 R6 6.18688 -0.00811 0.00000 0.11917 0.11918 6.30606 R7 2.05340 -0.00701 0.00000 -0.00399 -0.00399 2.04941 R8 2.04935 -0.01092 0.00000 -0.00966 -0.00966 2.03970 R9 2.65030 -0.01171 0.00000 -0.00330 -0.00336 2.64695 R10 2.04935 -0.01092 0.00000 -0.00966 -0.00966 2.03970 R11 2.05340 -0.00701 0.00000 -0.00399 -0.00399 2.04941 R12 2.58199 0.01822 0.00000 0.01453 0.01444 2.59643 R13 2.04866 -0.00783 0.00000 -0.00785 -0.00785 2.04081 R14 2.04662 -0.01015 0.00000 -0.00905 -0.00905 2.03757 R15 2.05007 -0.00596 0.00000 -0.00314 -0.00314 2.04693 R16 7.48474 -0.03255 0.00000 0.25505 0.25514 7.73987 A1 2.01527 0.00881 0.00000 0.02418 0.02421 2.03949 A2 2.22060 -0.01025 0.00000 -0.01668 -0.01677 2.20383 A3 2.00408 0.00300 0.00000 0.00140 0.00108 2.00516 A4 2.15290 0.02054 0.00000 0.03402 0.03387 2.18677 A5 2.06699 -0.01035 0.00000 -0.01555 -0.01558 2.05141 A6 2.05906 -0.01039 0.00000 -0.01662 -0.01665 2.04241 A7 1.03513 -0.00895 0.00000 0.01235 0.01249 1.04762 A8 1.99686 0.01047 0.00000 0.03142 0.03187 2.02873 A9 2.21218 -0.01038 0.00000 -0.02206 -0.02214 2.19004 A10 2.36529 0.00500 0.00000 -0.00982 -0.01043 2.35486 A11 1.72342 -0.00637 0.00000 -0.01306 -0.01315 1.71027 A12 1.98498 0.00273 0.00000 -0.00423 -0.00458 1.98040 A13 1.03513 -0.00895 0.00000 0.01235 0.01249 1.04762 A14 1.72342 -0.00637 0.00000 -0.01306 -0.01315 1.71027 A15 2.36529 0.00500 0.00000 -0.00982 -0.01043 2.35486 A16 2.21218 -0.01038 0.00000 -0.02206 -0.02214 2.19004 A17 1.99686 0.01047 0.00000 0.03142 0.03187 2.02873 A18 1.98498 0.00273 0.00000 -0.00423 -0.00458 1.98040 A19 2.15290 0.02054 0.00000 0.03402 0.03387 2.18677 A20 2.05906 -0.01039 0.00000 -0.01662 -0.01665 2.04241 A21 2.06699 -0.01035 0.00000 -0.01555 -0.01558 2.05141 A22 2.22060 -0.01025 0.00000 -0.01668 -0.01677 2.20383 A23 2.01527 0.00881 0.00000 0.02418 0.02421 2.03949 A24 2.00408 0.00300 0.00000 0.00140 0.00108 2.00516 A25 0.87093 -0.00703 0.00000 -0.01088 -0.01082 0.86011 A26 2.40814 -0.00119 0.00000 -0.01209 -0.01207 2.39607 A27 1.71811 -0.00242 0.00000 -0.00593 -0.00610 1.71201 A28 0.87093 -0.00703 0.00000 -0.01088 -0.01082 0.86011 A29 1.71811 -0.00242 0.00000 -0.00593 -0.00610 1.71201 A30 2.40814 -0.00119 0.00000 -0.01209 -0.01207 2.39607 D1 2.91031 0.00784 0.00000 0.00609 0.00624 2.91655 D2 -0.33216 0.00485 0.00000 0.02701 0.02714 -0.30502 D3 0.09890 0.00103 0.00000 -0.02817 -0.02819 0.07070 D4 3.13962 -0.00196 0.00000 -0.00725 -0.00730 3.13232 D5 1.22149 -0.01144 0.00000 0.03447 0.03416 1.25565 D6 -2.79406 -0.01058 0.00000 0.01180 0.01190 -2.78216 D7 -0.12487 -0.00209 0.00000 0.02537 0.02542 -0.09944 D8 -1.81966 -0.00845 0.00000 0.01360 0.01333 -1.80633 D9 0.44797 -0.00759 0.00000 -0.00907 -0.00894 0.43904 D10 3.11717 0.00089 0.00000 0.00450 0.00459 3.12175 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.91139 0.00598 0.00000 0.02134 0.02133 0.93273 D13 -1.48920 0.00460 0.00000 0.06470 0.06448 -1.42472 D14 1.48920 -0.00460 0.00000 -0.06470 -0.06448 1.42472 D15 -0.74100 0.00138 0.00000 -0.04336 -0.04315 -0.78415 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.91139 -0.00598 0.00000 -0.02134 -0.02133 -0.93273 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.74100 -0.00138 0.00000 0.04336 0.04315 0.78415 D20 -1.22149 0.01144 0.00000 -0.03447 -0.03416 -1.25565 D21 1.81966 0.00845 0.00000 -0.01360 -0.01333 1.80633 D22 0.12487 0.00209 0.00000 -0.02537 -0.02542 0.09944 D23 -3.11717 -0.00089 0.00000 -0.00450 -0.00459 -3.12175 D24 2.79406 0.01058 0.00000 -0.01180 -0.01190 2.78216 D25 -0.44797 0.00759 0.00000 0.00907 0.00894 -0.43904 D26 -0.09890 -0.00103 0.00000 0.02817 0.02819 -0.07070 D27 -2.91031 -0.00784 0.00000 -0.00609 -0.00624 -2.91655 D28 -3.13962 0.00196 0.00000 0.00725 0.00730 -3.13232 D29 0.33216 -0.00485 0.00000 -0.02701 -0.02714 0.30502 D30 -1.06161 0.00093 0.00000 -0.02549 -0.02561 -1.08721 D31 1.97911 -0.00206 0.00000 -0.00457 -0.00471 1.97440 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.83027 -0.00817 0.00000 -0.01163 -0.01163 -0.84190 D34 1.66567 -0.00834 0.00000 -0.04133 -0.04119 1.62448 D35 -1.66567 0.00834 0.00000 0.04133 0.04119 -1.62448 D36 0.64565 0.00016 0.00000 0.02970 0.02955 0.67521 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.83027 0.00817 0.00000 0.01163 0.01163 0.84190 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.64565 -0.00016 0.00000 -0.02970 -0.02955 -0.67521 D41 1.06161 -0.00093 0.00000 0.02549 0.02561 1.08721 D42 -1.97911 0.00206 0.00000 0.00457 0.00471 -1.97440 Item Value Threshold Converged? Maximum Force 0.032547 0.000450 NO RMS Force 0.008690 0.000300 NO Maximum Displacement 0.111836 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy= 4.367922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791053 -0.379619 0.917519 2 6 0 1.207515 -0.958527 -0.183457 3 6 0 -0.005739 -1.658516 -0.182270 4 6 0 0.005739 1.658516 0.182270 5 6 0 -1.207515 0.958527 0.183457 6 6 0 -1.791053 0.379619 -0.917519 7 1 0 2.821236 -0.061117 0.814651 8 1 0 1.683907 -0.804054 -1.140264 9 1 0 -1.683907 0.804054 1.140264 10 1 0 -1.432588 0.435411 -1.932892 11 1 0 -2.821236 0.061117 -0.814651 12 1 0 1.432588 -0.435411 1.932892 13 1 0 -0.168529 -2.337177 -1.012366 14 1 0 -0.586678 -1.903741 0.693741 15 1 0 0.586678 1.903741 -0.693741 16 1 0 0.168529 2.337177 1.012366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373971 0.000000 3 C 2.464462 1.400704 0.000000 4 C 2.807478 2.902919 3.337024 0.000000 5 C 3.364654 3.105172 2.902919 1.400704 0.000000 6 C 4.095765 3.364654 2.807478 2.464462 1.373971 7 H 1.083191 2.098966 3.396664 3.359177 4.203441 8 H 2.103829 1.079950 2.121971 3.260306 3.635829 9 H 3.677777 3.635829 3.260306 2.121971 1.079950 10 H 4.379609 3.460308 3.079790 2.835257 2.191629 11 H 4.946501 4.203441 3.359177 3.396664 2.098966 12 H 1.078236 2.191629 2.835257 3.079790 3.460308 13 H 3.375862 2.116899 1.084500 4.174097 3.656658 14 H 2.833130 2.209532 1.079361 3.647223 2.972946 15 H 3.043093 2.972946 3.647223 1.079361 2.209532 16 H 3.165843 3.656658 4.174097 1.084500 2.116899 6 7 8 9 10 6 C 0.000000 7 H 4.946501 0.000000 8 H 3.677777 2.380581 0.000000 9 H 2.103829 4.599006 4.373670 0.000000 10 H 1.078236 5.088276 3.446313 3.105374 0.000000 11 H 1.083191 5.874271 4.599006 2.380581 1.821785 12 H 4.379609 1.821785 3.105374 3.446313 4.889974 13 H 3.165843 4.178174 2.407975 4.098477 3.183152 14 H 3.043093 3.876049 3.119045 2.955579 3.617512 15 H 2.833130 3.336040 2.955579 3.119045 2.787278 16 H 3.375862 3.581586 4.098477 2.407975 3.854196 11 12 13 14 15 11 H 0.000000 12 H 5.088276 0.000000 13 H 3.581586 3.854196 0.000000 14 H 3.336040 2.787278 1.809286 0.000000 15 H 3.876049 3.617512 4.319403 4.218861 0.000000 16 H 4.178174 3.183152 5.105167 4.319403 1.809286 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791053 -0.379619 0.917519 2 6 0 1.207515 -0.958527 -0.183457 3 6 0 -0.005739 -1.658516 -0.182270 4 6 0 0.005739 1.658516 0.182270 5 6 0 -1.207515 0.958527 0.183457 6 6 0 -1.791053 0.379619 -0.917519 7 1 0 2.821236 -0.061117 0.814651 8 1 0 1.683907 -0.804054 -1.140264 9 1 0 -1.683907 0.804054 1.140264 10 1 0 -1.432588 0.435411 -1.932892 11 1 0 -2.821236 0.061117 -0.814651 12 1 0 1.432588 -0.435411 1.932892 13 1 0 -0.168529 -2.337177 -1.012366 14 1 0 -0.586678 -1.903741 0.693741 15 1 0 0.586678 1.903741 -0.693741 16 1 0 0.168529 2.337177 1.012366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6782899 2.5753330 1.8806060 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2998359698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.544318185 A.U. after 10 cycles Convg = 0.7901D-08 -V/T = 2.0037 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 -0.004104027 0.019368081 -0.012811349 2 6 -0.027222494 -0.016889859 0.013370039 3 6 0.006169891 -0.002262737 -0.020020889 4 6 -0.006169891 0.002262737 0.020020889 5 6 0.027222494 0.016889859 -0.013370039 6 6 0.004104027 -0.019368081 0.012811349 7 1 -0.008735330 0.008970093 0.001920578 8 1 0.002530373 -0.007291200 0.004617676 9 1 -0.002530373 0.007291200 -0.004617676 10 1 0.004304535 0.005452682 0.008324453 11 1 0.008735330 -0.008970093 -0.001920578 12 1 -0.004304535 -0.005452682 -0.008324453 13 1 -0.005910821 0.009953443 0.001626832 14 1 0.009319040 0.006787183 0.000131029 15 1 -0.009319040 -0.006787183 -0.000131029 16 1 0.005910821 -0.009953443 -0.001626832 ------------------------------------------------------------------- Cartesian Forces: Max 0.027222494 RMS 0.010866029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034385285 RMS 0.006909106 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00311 0.00494 0.01050 0.01984 0.02082 Eigenvalues --- 0.02147 0.02303 0.02441 0.02638 0.02740 Eigenvalues --- 0.02944 0.03012 0.03687 0.03733 0.06475 Eigenvalues --- 0.06671 0.09224 0.09997 0.10616 0.10685 Eigenvalues --- 0.11458 0.12153 0.13479 0.13796 0.15947 Eigenvalues --- 0.15964 0.17184 0.22186 0.34529 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34709 0.34847 0.35006 0.43068 0.46111 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D5 D20 D22 D7 1 0.81064 0.18303 -0.18303 -0.16638 0.16638 R6 D3 D26 D6 D24 1 0.16152 -0.14572 0.14572 0.11450 -0.11450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03654 -0.01145 -0.03632 -0.00311 2 R2 0.00110 -0.00612 0.00000 0.00494 3 R3 0.00025 0.00508 0.00000 0.01050 4 R4 -0.03736 -0.00899 0.00000 0.01984 5 R5 -0.00088 0.00574 0.00862 0.02082 6 R6 0.64181 0.16152 -0.00696 0.02147 7 R7 -0.00251 -0.00584 0.00000 0.02303 8 R8 -0.00262 0.00694 0.00713 0.02441 9 R9 -0.03736 -0.00899 0.00000 0.02638 10 R10 -0.00262 0.00694 -0.01392 0.02740 11 R11 -0.00251 -0.00584 0.00268 0.02944 12 R12 0.03654 -0.01145 0.00000 0.03012 13 R13 -0.00088 0.00574 -0.00238 0.03687 14 R14 0.00025 0.00508 0.00000 0.03733 15 R15 0.00110 -0.00612 0.00000 0.06475 16 R16 -0.64840 0.81064 -0.01977 0.06671 17 A1 -0.00487 0.00434 -0.00612 0.09224 18 A2 0.00014 -0.00014 0.00000 0.09997 19 A3 -0.00958 0.01797 0.00000 0.10616 20 A4 0.01255 -0.00620 -0.00835 0.10685 21 A5 -0.00973 0.00133 0.00000 0.11458 22 A6 -0.00313 0.01243 -0.00709 0.12153 23 A7 -0.09545 0.05771 -0.01968 0.13479 24 A8 0.01039 0.02317 0.00000 0.13796 25 A9 0.00816 -0.00235 0.00000 0.15947 26 A10 0.03173 -0.06029 -0.00085 0.15964 27 A11 -0.00589 -0.02401 0.00000 0.17184 28 A12 0.01096 -0.00089 0.02736 0.22186 29 A13 -0.09545 0.05771 -0.01546 0.34529 30 A14 -0.00589 -0.02401 0.00030 0.34595 31 A15 0.03173 -0.06029 0.00000 0.34595 32 A16 0.00816 -0.00235 0.00000 0.34595 33 A17 0.01039 0.02317 -0.00057 0.34621 34 A18 0.01096 -0.00089 0.00000 0.34621 35 A19 0.01255 -0.00620 0.00000 0.34621 36 A20 -0.00313 0.01243 -0.00418 0.34709 37 A21 -0.00973 0.00133 0.00000 0.34847 38 A22 0.00014 -0.00014 -0.01011 0.35006 39 A23 -0.00487 0.00434 -0.00248 0.43068 40 A24 -0.00958 0.01797 0.02123 0.46111 41 A25 0.07357 -0.04278 0.00000 0.48360 42 A26 -0.01900 -0.03485 0.00000 0.48360 43 A27 0.00095 0.00054 0.000001000.00000 44 A28 0.07357 -0.04278 0.000001000.00000 45 A29 0.00095 0.00054 0.000001000.00000 46 A30 -0.01900 -0.03485 0.000001000.00000 47 D1 -0.04717 -0.05040 0.000001000.00000 48 D2 -0.05219 0.06638 0.000001000.00000 49 D3 0.01409 -0.14572 0.000001000.00000 50 D4 0.00907 -0.02894 0.000001000.00000 51 D5 -0.08672 0.18303 0.000001000.00000 52 D6 -0.06948 0.11450 0.000001000.00000 53 D7 0.00955 0.16638 0.000001000.00000 54 D8 -0.08144 0.06724 0.000001000.00000 55 D9 -0.06421 -0.00129 0.000001000.00000 56 D10 0.01482 0.05059 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03741 0.00263 0.000001000.00000 59 D13 -0.08660 0.11384 0.000001000.00000 60 D14 0.08660 -0.11384 0.000001000.00000 61 D15 0.04920 -0.11120 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03741 -0.00263 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.04920 0.11120 0.000001000.00000 66 D20 0.08672 -0.18303 0.000001000.00000 67 D21 0.08144 -0.06724 0.000001000.00000 68 D22 -0.00955 -0.16638 0.000001000.00000 69 D23 -0.01482 -0.05059 0.000001000.00000 70 D24 0.06948 -0.11450 0.000001000.00000 71 D25 0.06421 0.00129 0.000001000.00000 72 D26 -0.01409 0.14572 0.000001000.00000 73 D27 0.04717 0.05040 0.000001000.00000 74 D28 -0.00907 0.02894 0.000001000.00000 75 D29 0.05219 -0.06638 0.000001000.00000 76 D30 -0.07409 -0.09645 0.000001000.00000 77 D31 -0.07911 0.02033 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04330 0.02397 0.000001000.00000 80 D34 -0.09222 0.00878 0.000001000.00000 81 D35 0.09222 -0.00878 0.000001000.00000 82 D36 0.04893 0.01520 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04330 -0.02397 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04893 -0.01520 0.000001000.00000 87 D41 0.07409 0.09645 0.000001000.00000 88 D42 0.07911 -0.02033 0.000001000.00000 RFO step: Lambda0=3.480202849D-02 Lambda=-2.13650762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03330586 RMS(Int)= 0.00649328 Iteration 2 RMS(Cart)= 0.01005866 RMS(Int)= 0.00063470 Iteration 3 RMS(Cart)= 0.00001510 RMS(Int)= 0.00063460 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063460 ClnCor: largest displacement from symmetrization is 2.96D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59643 0.01043 0.00000 0.00100 0.00083 2.59726 R2 2.04693 -0.00585 0.00000 -0.01023 -0.01023 2.03670 R3 2.03757 -0.00613 0.00000 -0.00327 -0.00327 2.03430 R4 2.64695 -0.01126 0.00000 -0.01635 -0.01678 2.63016 R5 2.04081 -0.00402 0.00000 -0.00017 -0.00017 2.04063 R6 6.30606 -0.00949 0.00000 0.04824 0.04855 6.35461 R7 2.04941 -0.00659 0.00000 -0.01087 -0.01087 2.03854 R8 2.03970 -0.00645 0.00000 -0.00273 -0.00273 2.03697 R9 2.64695 -0.01126 0.00000 -0.01635 -0.01678 2.63016 R10 2.03970 -0.00645 0.00000 -0.00273 -0.00273 2.03697 R11 2.04941 -0.00659 0.00000 -0.01087 -0.01087 2.03854 R12 2.59643 0.01043 0.00000 0.00100 0.00083 2.59726 R13 2.04081 -0.00402 0.00000 -0.00017 -0.00017 2.04063 R14 2.03757 -0.00613 0.00000 -0.00327 -0.00327 2.03430 R15 2.04693 -0.00585 0.00000 -0.01023 -0.01023 2.03670 R16 7.73987 -0.03439 0.00000 0.26313 0.26328 8.00315 A1 2.03949 0.00535 0.00000 0.02333 0.02292 2.06241 A2 2.20383 -0.00807 0.00000 -0.02381 -0.02444 2.17939 A3 2.00516 0.00380 0.00000 0.01854 0.01741 2.02257 A4 2.18677 0.01356 0.00000 0.01446 0.01385 2.20062 A5 2.05141 -0.00718 0.00000 -0.00838 -0.00881 2.04260 A6 2.04241 -0.00648 0.00000 -0.00218 -0.00261 2.03980 A7 1.04762 -0.00613 0.00000 0.01095 0.01144 1.05906 A8 2.02873 0.00681 0.00000 0.04143 0.04257 2.07130 A9 2.19004 -0.00806 0.00000 -0.02320 -0.02370 2.16634 A10 2.35486 0.00226 0.00000 -0.03681 -0.03796 2.31690 A11 1.71027 -0.00548 0.00000 -0.03121 -0.03208 1.67819 A12 1.98040 0.00378 0.00000 0.00875 0.00630 1.98670 A13 1.04762 -0.00613 0.00000 0.01095 0.01144 1.05906 A14 1.71027 -0.00548 0.00000 -0.03121 -0.03208 1.67819 A15 2.35486 0.00226 0.00000 -0.03681 -0.03796 2.31690 A16 2.19004 -0.00806 0.00000 -0.02320 -0.02370 2.16634 A17 2.02873 0.00681 0.00000 0.04143 0.04257 2.07130 A18 1.98040 0.00378 0.00000 0.00875 0.00630 1.98670 A19 2.18677 0.01356 0.00000 0.01446 0.01385 2.20062 A20 2.04241 -0.00648 0.00000 -0.00218 -0.00261 2.03980 A21 2.05141 -0.00718 0.00000 -0.00838 -0.00881 2.04260 A22 2.20383 -0.00807 0.00000 -0.02381 -0.02444 2.17939 A23 2.03949 0.00535 0.00000 0.02333 0.02292 2.06241 A24 2.00516 0.00380 0.00000 0.01854 0.01741 2.02257 A25 0.86011 -0.00373 0.00000 -0.02371 -0.02372 0.83639 A26 2.39607 -0.00208 0.00000 -0.03147 -0.03103 2.36504 A27 1.71201 -0.00276 0.00000 -0.01406 -0.01471 1.69730 A28 0.86011 -0.00373 0.00000 -0.02371 -0.02372 0.83639 A29 1.71201 -0.00276 0.00000 -0.01406 -0.01471 1.69730 A30 2.39607 -0.00208 0.00000 -0.03147 -0.03103 2.36504 D1 2.91655 0.00648 0.00000 0.01349 0.01414 2.93069 D2 -0.30502 0.00454 0.00000 0.07328 0.07368 -0.23135 D3 0.07070 0.00115 0.00000 -0.06551 -0.06530 0.00540 D4 3.13232 -0.00079 0.00000 -0.00572 -0.00576 3.12656 D5 1.25565 -0.00843 0.00000 0.06767 0.06769 1.32334 D6 -2.78216 -0.00918 0.00000 0.01231 0.01205 -2.77012 D7 -0.09944 -0.00132 0.00000 0.08583 0.08620 -0.01325 D8 -1.80633 -0.00646 0.00000 0.00843 0.00849 -1.79784 D9 0.43904 -0.00721 0.00000 -0.04693 -0.04715 0.39189 D10 3.12175 0.00065 0.00000 0.02658 0.02700 -3.13443 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.93273 0.00461 0.00000 0.01103 0.01127 0.94399 D13 -1.42472 0.00341 0.00000 0.08742 0.08634 -1.33838 D14 1.42472 -0.00341 0.00000 -0.08742 -0.08634 1.33838 D15 -0.78415 0.00120 0.00000 -0.07639 -0.07507 -0.85922 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.93273 -0.00461 0.00000 -0.01103 -0.01127 -0.94399 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.78415 -0.00120 0.00000 0.07639 0.07507 0.85922 D20 -1.25565 0.00843 0.00000 -0.06767 -0.06769 -1.32334 D21 1.80633 0.00646 0.00000 -0.00843 -0.00849 1.79784 D22 0.09944 0.00132 0.00000 -0.08583 -0.08620 0.01325 D23 -3.12175 -0.00065 0.00000 -0.02658 -0.02700 3.13443 D24 2.78216 0.00918 0.00000 -0.01231 -0.01205 2.77012 D25 -0.43904 0.00721 0.00000 0.04693 0.04715 -0.39189 D26 -0.07070 -0.00115 0.00000 0.06551 0.06530 -0.00540 D27 -2.91655 -0.00648 0.00000 -0.01349 -0.01414 -2.93069 D28 -3.13232 0.00079 0.00000 0.00572 0.00576 -3.12656 D29 0.30502 -0.00454 0.00000 -0.07328 -0.07368 0.23135 D30 -1.08721 0.00025 0.00000 -0.04273 -0.04256 -1.12978 D31 1.97440 -0.00169 0.00000 0.01705 0.01697 1.99137 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -0.84190 -0.00663 0.00000 -0.00616 -0.00589 -0.84780 D34 1.62448 -0.00698 0.00000 -0.04268 -0.04216 1.58232 D35 -1.62448 0.00698 0.00000 0.04268 0.04216 -1.58232 D36 0.67521 0.00035 0.00000 0.03653 0.03627 0.71148 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.84190 0.00663 0.00000 0.00616 0.00589 0.84780 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.67521 -0.00035 0.00000 -0.03653 -0.03627 -0.71148 D41 1.08721 -0.00025 0.00000 0.04273 0.04256 1.12978 D42 -1.97440 0.00169 0.00000 -0.01705 -0.01697 -1.99137 Item Value Threshold Converged? Maximum Force 0.034385 0.000450 NO RMS Force 0.006909 0.000300 NO Maximum Displacement 0.109825 0.001800 NO RMS Displacement 0.041065 0.001200 NO Predicted change in Energy= 6.138981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849170 -0.424773 0.940279 2 6 0 1.231809 -0.963448 -0.163216 3 6 0 0.034200 -1.672586 -0.168082 4 6 0 -0.034200 1.672586 0.168082 5 6 0 -1.231809 0.963448 0.163216 6 6 0 -1.849170 0.424773 -0.940279 7 1 0 2.863126 -0.074665 0.835772 8 1 0 1.710552 -0.807435 -1.118494 9 1 0 -1.710552 0.807435 1.118494 10 1 0 -1.476772 0.492173 -1.948068 11 1 0 -2.863126 0.074665 -0.835772 12 1 0 1.476772 -0.492173 1.948068 13 1 0 -0.175016 -2.329570 -0.997720 14 1 0 -0.543762 -1.889355 0.715589 15 1 0 0.543762 1.889355 -0.715589 16 1 0 0.175016 2.329570 0.997720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374411 0.000000 3 C 2.465688 1.391822 0.000000 4 C 2.922718 2.942993 3.362716 0.000000 5 C 3.467479 3.144662 2.942993 1.391822 0.000000 6 C 4.235085 3.467479 2.922718 2.465688 1.374411 7 H 1.077777 2.109290 3.400573 3.448651 4.277675 8 H 2.098617 1.079857 2.112328 3.293925 3.665556 9 H 3.771169 3.665556 3.293925 2.112328 1.079857 10 H 4.499470 3.555410 3.183955 2.820014 2.177068 11 H 5.060586 4.277675 3.448651 3.400573 2.109290 12 H 1.076504 2.177068 2.820014 3.183955 3.555410 13 H 3.388425 2.131160 1.078749 4.170872 3.648089 14 H 2.814535 2.186837 1.077916 3.639621 2.986135 15 H 3.130682 2.986135 3.639621 1.077916 2.186837 16 H 3.223739 3.648089 4.170872 1.078749 2.131160 6 7 8 9 10 6 C 0.000000 7 H 5.060586 0.000000 8 H 3.771169 2.384226 0.000000 9 H 2.098617 4.666537 4.394984 0.000000 10 H 1.076504 5.187079 3.540651 3.091577 0.000000 11 H 1.077777 5.967104 4.666537 2.384226 1.825785 12 H 4.499470 1.825785 3.091577 3.540651 4.987207 13 H 3.223739 4.204354 2.426283 4.083752 3.249610 14 H 3.130682 3.861920 3.101023 2.965873 3.692864 15 H 2.814535 3.412264 2.965873 3.101023 2.748396 16 H 3.388425 3.610057 4.083752 2.426283 3.844749 11 12 13 14 15 11 H 0.000000 12 H 5.187079 0.000000 13 H 3.610057 3.844749 0.000000 14 H 3.412264 2.748396 1.806984 0.000000 15 H 3.861920 3.692864 4.289005 4.184450 0.000000 16 H 4.204354 3.249610 5.080540 4.289005 1.806984 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849170 -0.424773 0.940279 2 6 0 1.231809 -0.963448 -0.163216 3 6 0 0.034200 -1.672586 -0.168082 4 6 0 -0.034200 1.672586 0.168082 5 6 0 -1.231809 0.963448 0.163216 6 6 0 -1.849170 0.424773 -0.940279 7 1 0 2.863126 -0.074665 0.835772 8 1 0 1.710552 -0.807435 -1.118494 9 1 0 -1.710552 0.807435 1.118494 10 1 0 -1.476772 0.492173 -1.948068 11 1 0 -2.863126 0.074665 -0.835772 12 1 0 1.476772 -0.492173 1.948068 13 1 0 -0.175016 -2.329570 -0.997720 14 1 0 -0.543762 -1.889355 0.715589 15 1 0 0.543762 1.889355 -0.715589 16 1 0 0.175016 2.329570 0.997720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7479185 2.4293928 1.8100795 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7998750718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.538112389 A.U. after 11 cycles Convg = 0.2462D-08 -V/T = 2.0034 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 -0.013555230 0.020025523 -0.012415311 2 6 -0.015287840 -0.017450995 0.006917521 3 6 -0.001085127 -0.000325631 -0.012136279 4 6 0.001085127 0.000325631 0.012136279 5 6 0.015287840 0.017450995 -0.006917521 6 6 0.013555230 -0.020025523 0.012415311 7 1 -0.005555903 0.007041538 0.001432652 8 1 0.001969008 -0.005988387 0.003705018 9 1 -0.001969008 0.005988387 -0.003705018 10 1 0.002387758 0.004740788 0.005926587 11 1 0.005555903 -0.007041538 -0.001432652 12 1 -0.002387758 -0.004740788 -0.005926587 13 1 -0.002913032 0.008161440 -0.000817939 14 1 0.007666854 0.004428960 0.000277878 15 1 -0.007666854 -0.004428960 -0.000277878 16 1 0.002913032 -0.008161440 0.000817939 ------------------------------------------------------------------- Cartesian Forces: Max 0.020025523 RMS 0.008725186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032656364 RMS 0.005619752 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00151 0.00482 0.01089 0.02074 0.02132 Eigenvalues --- 0.02255 0.02299 0.02368 0.02866 0.02899 Eigenvalues --- 0.02982 0.03047 0.03772 0.03872 0.06231 Eigenvalues --- 0.06817 0.08829 0.09761 0.10228 0.10770 Eigenvalues --- 0.11600 0.12192 0.13580 0.13935 0.15997 Eigenvalues --- 0.16005 0.17171 0.22084 0.34540 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34706 0.34847 0.34992 0.43229 0.46111 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D7 D22 D20 1 0.78925 0.30169 0.17190 -0.17190 -0.16739 D5 D26 D3 D30 D41 1 0.16739 0.13433 -0.13433 -0.10304 0.10304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03655 -0.00157 -0.03443 -0.00151 2 R2 0.00044 -0.00177 0.00000 0.00482 3 R3 -0.00010 0.00169 0.00000 0.01089 4 R4 -0.03785 -0.00769 0.00000 0.02074 5 R5 -0.00103 0.00102 0.00900 0.02132 6 R6 0.64700 0.30169 0.00561 0.02255 7 R7 -0.00324 -0.00291 0.00000 0.02299 8 R8 -0.00297 0.00269 0.01032 0.02368 9 R9 -0.03785 -0.00769 0.00922 0.02866 10 R10 -0.00297 0.00269 0.00000 0.02899 11 R11 -0.00324 -0.00291 -0.00356 0.02982 12 R12 0.03655 -0.00157 0.00000 0.03047 13 R13 -0.00103 0.00102 -0.00348 0.03772 14 R14 -0.00010 0.00169 0.00000 0.03872 15 R15 0.00044 -0.00177 0.00000 0.06231 16 R16 -0.63814 0.78925 -0.01299 0.06817 17 A1 -0.00103 -0.00334 -0.00614 0.08829 18 A2 0.00064 -0.00321 0.00000 0.09761 19 A3 -0.00928 0.02124 0.00000 0.10228 20 A4 0.01491 0.00570 -0.00739 0.10770 21 A5 -0.01270 -0.00690 0.00000 0.11600 22 A6 -0.00225 0.00282 -0.00703 0.12192 23 A7 -0.09959 0.05003 -0.01388 0.13580 24 A8 0.00901 0.01914 0.00000 0.13935 25 A9 0.00495 -0.00253 0.00000 0.15997 26 A10 0.03607 -0.07713 -0.00067 0.16005 27 A11 -0.00854 -0.03385 0.00000 0.17171 28 A12 0.01244 0.01045 0.01906 0.22084 29 A13 -0.09959 0.05003 -0.00955 0.34540 30 A14 -0.00854 -0.03385 0.00018 0.34595 31 A15 0.03607 -0.07713 0.00000 0.34595 32 A16 0.00495 -0.00253 0.00000 0.34595 33 A17 0.00901 0.01914 0.00038 0.34621 34 A18 0.01244 0.01045 0.00000 0.34621 35 A19 0.01491 0.00570 0.00000 0.34621 36 A20 -0.00225 0.00282 -0.00324 0.34706 37 A21 -0.01270 -0.00690 0.00000 0.34847 38 A22 0.00064 -0.00321 -0.00769 0.34992 39 A23 -0.00103 -0.00334 0.00028 0.43229 40 A24 -0.00928 0.02124 0.01539 0.46111 41 A25 0.07381 -0.03255 0.00000 0.48360 42 A26 -0.02393 -0.04273 0.00000 0.48360 43 A27 0.00096 0.00176 0.000001000.00000 44 A28 0.07381 -0.03255 0.000001000.00000 45 A29 0.00096 0.00176 0.000001000.00000 46 A30 -0.02393 -0.04273 0.000001000.00000 47 D1 -0.04663 -0.04840 0.000001000.00000 48 D2 -0.04875 0.04974 0.000001000.00000 49 D3 0.00936 -0.13433 0.000001000.00000 50 D4 0.00724 -0.03620 0.000001000.00000 51 D5 -0.08534 0.16739 0.000001000.00000 52 D6 -0.07257 0.08432 0.000001000.00000 53 D7 0.01315 0.17190 0.000001000.00000 54 D8 -0.08310 0.06949 0.000001000.00000 55 D9 -0.07033 -0.01358 0.000001000.00000 56 D10 0.01538 0.07400 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03835 -0.00416 0.000001000.00000 59 D13 -0.08160 0.09547 0.000001000.00000 60 D14 0.08160 -0.09547 0.000001000.00000 61 D15 0.04325 -0.09963 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03835 0.00416 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.04325 0.09963 0.000001000.00000 66 D20 0.08534 -0.16739 0.000001000.00000 67 D21 0.08310 -0.06949 0.000001000.00000 68 D22 -0.01315 -0.17190 0.000001000.00000 69 D23 -0.01538 -0.07400 0.000001000.00000 70 D24 0.07257 -0.08432 0.000001000.00000 71 D25 0.07033 0.01358 0.000001000.00000 72 D26 -0.00936 0.13433 0.000001000.00000 73 D27 0.04663 0.04840 0.000001000.00000 74 D28 -0.00724 0.03620 0.000001000.00000 75 D29 0.04875 -0.04974 0.000001000.00000 76 D30 -0.07926 -0.10304 0.000001000.00000 77 D31 -0.08139 -0.00490 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04638 0.01372 0.000001000.00000 80 D34 -0.09604 0.00005 0.000001000.00000 81 D35 0.09604 -0.00005 0.000001000.00000 82 D36 0.04966 0.01367 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04638 -0.01372 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04966 -0.01367 0.000001000.00000 87 D41 0.07926 0.10304 0.000001000.00000 88 D42 0.08139 0.00490 0.000001000.00000 RFO step: Lambda0=3.368346535D-02 Lambda=-1.51948954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03590876 RMS(Int)= 0.00270773 Iteration 2 RMS(Cart)= 0.00394672 RMS(Int)= 0.00057866 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00057866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057866 ClnCor: largest displacement from symmetrization is 8.59D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59726 0.00840 0.00000 0.00515 0.00476 2.60202 R2 2.03670 -0.00308 0.00000 -0.00432 -0.00432 2.03239 R3 2.03430 -0.00443 0.00000 -0.00334 -0.00334 2.03096 R4 2.63016 -0.00707 0.00000 -0.00976 -0.01019 2.61997 R5 2.04063 -0.00327 0.00000 -0.00216 -0.00216 2.03848 R6 6.35461 -0.00684 0.00000 0.15906 0.15917 6.51379 R7 2.03854 -0.00378 0.00000 -0.00555 -0.00555 2.03299 R8 2.03697 -0.00477 0.00000 -0.00333 -0.00333 2.03363 R9 2.63016 -0.00707 0.00000 -0.00976 -0.01019 2.61997 R10 2.03697 -0.00477 0.00000 -0.00333 -0.00333 2.03363 R11 2.03854 -0.00378 0.00000 -0.00555 -0.00555 2.03299 R12 2.59726 0.00840 0.00000 0.00515 0.00476 2.60202 R13 2.04063 -0.00327 0.00000 -0.00216 -0.00216 2.03848 R14 2.03430 -0.00443 0.00000 -0.00334 -0.00334 2.03096 R15 2.03670 -0.00308 0.00000 -0.00432 -0.00432 2.03239 R16 8.00315 -0.03266 0.00000 0.22506 0.22549 8.22864 A1 2.06241 0.00320 0.00000 0.01376 0.01377 2.07618 A2 2.17939 -0.00551 0.00000 -0.01789 -0.01820 2.16118 A3 2.02257 0.00277 0.00000 0.01415 0.01323 2.03580 A4 2.20062 0.00964 0.00000 0.01663 0.01612 2.21674 A5 2.04260 -0.00499 0.00000 -0.01034 -0.01042 2.03218 A6 2.03980 -0.00469 0.00000 -0.00561 -0.00569 2.03410 A7 1.05906 -0.00490 0.00000 0.00585 0.00591 1.06497 A8 2.07130 0.00407 0.00000 0.02846 0.02901 2.10031 A9 2.16634 -0.00579 0.00000 -0.01428 -0.01500 2.15134 A10 2.31690 0.00174 0.00000 -0.04386 -0.04414 2.27276 A11 1.67819 -0.00421 0.00000 -0.03118 -0.03204 1.64616 A12 1.98670 0.00343 0.00000 0.01259 0.00997 1.99668 A13 1.05906 -0.00490 0.00000 0.00585 0.00591 1.06497 A14 1.67819 -0.00421 0.00000 -0.03118 -0.03204 1.64616 A15 2.31690 0.00174 0.00000 -0.04386 -0.04414 2.27276 A16 2.16634 -0.00579 0.00000 -0.01428 -0.01500 2.15134 A17 2.07130 0.00407 0.00000 0.02846 0.02901 2.10031 A18 1.98670 0.00343 0.00000 0.01259 0.00997 1.99668 A19 2.20062 0.00964 0.00000 0.01663 0.01612 2.21674 A20 2.03980 -0.00469 0.00000 -0.00561 -0.00569 2.03410 A21 2.04260 -0.00499 0.00000 -0.01034 -0.01042 2.03218 A22 2.17939 -0.00551 0.00000 -0.01789 -0.01820 2.16118 A23 2.06241 0.00320 0.00000 0.01376 0.01377 2.07618 A24 2.02257 0.00277 0.00000 0.01415 0.01323 2.03580 A25 0.83639 -0.00158 0.00000 -0.00928 -0.00928 0.82710 A26 2.36504 -0.00178 0.00000 -0.03346 -0.03335 2.33168 A27 1.69730 -0.00207 0.00000 -0.00918 -0.00956 1.68774 A28 0.83639 -0.00158 0.00000 -0.00928 -0.00928 0.82710 A29 1.69730 -0.00207 0.00000 -0.00918 -0.00956 1.68774 A30 2.36504 -0.00178 0.00000 -0.03346 -0.03335 2.33168 D1 2.93069 0.00554 0.00000 0.00930 0.00978 2.94047 D2 -0.23135 0.00283 0.00000 0.05014 0.05040 -0.18095 D3 0.00540 0.00252 0.00000 -0.04957 -0.04955 -0.04415 D4 3.12656 -0.00019 0.00000 -0.00873 -0.00894 3.11762 D5 1.32334 -0.00820 0.00000 0.05134 0.05114 1.37449 D6 -2.77012 -0.00870 0.00000 -0.00731 -0.00788 -2.77799 D7 -0.01325 -0.00244 0.00000 0.08008 0.08037 0.06712 D8 -1.79784 -0.00549 0.00000 0.01060 0.01054 -1.78730 D9 0.39189 -0.00599 0.00000 -0.04804 -0.04848 0.34341 D10 -3.13443 0.00027 0.00000 0.03935 0.03976 -3.09467 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.94399 0.00289 0.00000 -0.00075 -0.00049 0.94350 D13 -1.33838 0.00110 0.00000 0.06057 0.05952 -1.27886 D14 1.33838 -0.00110 0.00000 -0.06057 -0.05952 1.27886 D15 -0.85922 0.00179 0.00000 -0.06132 -0.06001 -0.91923 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -0.94399 -0.00289 0.00000 0.00075 0.00049 -0.94350 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.85922 -0.00179 0.00000 0.06132 0.06001 0.91923 D20 -1.32334 0.00820 0.00000 -0.05134 -0.05114 -1.37449 D21 1.79784 0.00549 0.00000 -0.01060 -0.01054 1.78730 D22 0.01325 0.00244 0.00000 -0.08008 -0.08037 -0.06712 D23 3.13443 -0.00027 0.00000 -0.03935 -0.03976 3.09467 D24 2.77012 0.00870 0.00000 0.00731 0.00788 2.77799 D25 -0.39189 0.00599 0.00000 0.04804 0.04848 -0.34341 D26 -0.00540 -0.00252 0.00000 0.04957 0.04955 0.04415 D27 -2.93069 -0.00554 0.00000 -0.00930 -0.00978 -2.94047 D28 -3.12656 0.00019 0.00000 0.00873 0.00894 -3.11762 D29 0.23135 -0.00283 0.00000 -0.05014 -0.05040 0.18095 D30 -1.12978 0.00084 0.00000 -0.04564 -0.04555 -1.17533 D31 1.99137 -0.00187 0.00000 -0.00480 -0.00494 1.98643 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.84780 -0.00494 0.00000 -0.01073 -0.01077 -0.85857 D34 1.58232 -0.00543 0.00000 -0.04438 -0.04398 1.53834 D35 -1.58232 0.00543 0.00000 0.04438 0.04398 -1.53834 D36 0.71148 0.00049 0.00000 0.03365 0.03321 0.74469 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.84780 0.00494 0.00000 0.01073 0.01077 0.85857 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.71148 -0.00049 0.00000 -0.03365 -0.03321 -0.74469 D41 1.12978 -0.00084 0.00000 0.04564 0.04555 1.17533 D42 -1.99137 0.00187 0.00000 0.00480 0.00494 -1.98643 Item Value Threshold Converged? Maximum Force 0.032656 0.000450 NO RMS Force 0.005620 0.000300 NO Maximum Displacement 0.093186 0.001800 NO RMS Displacement 0.039085 0.001200 NO Predicted change in Energy= 7.124027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898482 -0.467945 0.957607 2 6 0 1.256801 -0.988291 -0.143946 3 6 0 0.075968 -1.714704 -0.156141 4 6 0 -0.075968 1.714704 0.156141 5 6 0 -1.256801 0.988291 0.143946 6 6 0 -1.898482 0.467945 -0.957607 7 1 0 2.898588 -0.088289 0.846539 8 1 0 1.733926 -0.827762 -1.097994 9 1 0 -1.733926 0.827762 1.097994 10 1 0 -1.518780 0.539572 -1.960482 11 1 0 -2.898588 0.088289 -0.846539 12 1 0 1.518780 -0.539572 1.960482 13 1 0 -0.164190 -2.347419 -0.992421 14 1 0 -0.510641 -1.902488 0.726315 15 1 0 0.510641 1.902488 -0.726315 16 1 0 0.164190 2.347419 0.992421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376929 0.000000 3 C 2.473135 1.386430 0.000000 4 C 3.050371 3.028615 3.446948 0.000000 5 C 3.569100 3.210600 3.028615 1.386430 0.000000 6 C 4.354408 3.569100 3.050371 2.473135 1.376929 7 H 1.075494 2.118143 3.408485 3.546184 4.349703 8 H 2.093333 1.078715 2.102993 3.363437 3.712804 9 H 3.859139 3.712804 3.363437 2.102993 1.078715 10 H 4.605216 3.652125 3.298580 2.818285 2.167625 11 H 5.155213 4.349703 3.546184 3.408485 2.118143 12 H 1.074738 2.167625 2.818285 3.298580 3.652125 13 H 3.404357 2.141577 1.075810 4.222300 3.689457 14 H 2.813411 2.171856 1.076152 3.687563 3.041795 15 H 3.221902 3.041795 3.687563 1.076152 2.171856 16 H 3.306850 3.689457 4.222300 1.075810 2.141577 6 7 8 9 10 6 C 0.000000 7 H 5.155213 0.000000 8 H 3.859139 2.384211 0.000000 9 H 2.093333 4.728908 4.425960 0.000000 10 H 1.074738 5.271310 3.632297 3.079548 0.000000 11 H 1.075494 6.041932 4.728908 2.384211 1.829862 12 H 4.605216 1.829862 3.079548 3.632297 5.075951 13 H 3.306850 4.226824 2.433793 4.112867 3.332682 14 H 3.221902 3.863757 3.085648 3.014769 3.768140 15 H 2.813411 3.484157 3.014769 3.085648 2.738477 16 H 3.404357 3.664818 4.112867 2.433793 3.849718 11 12 13 14 15 11 H 0.000000 12 H 5.271310 0.000000 13 H 3.664818 3.849718 0.000000 14 H 3.484157 2.738477 1.808880 0.000000 15 H 3.863757 3.768140 4.311370 4.198928 0.000000 16 H 4.226824 3.332682 5.107732 4.311370 1.808880 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898482 -0.467945 0.957607 2 6 0 1.256801 -0.988291 -0.143946 3 6 0 0.075968 -1.714704 -0.156141 4 6 0 -0.075968 1.714704 0.156141 5 6 0 -1.256801 0.988291 0.143946 6 6 0 -1.898482 0.467945 -0.957607 7 1 0 2.898588 -0.088289 0.846539 8 1 0 1.733926 -0.827762 -1.097994 9 1 0 -1.733926 0.827762 1.097994 10 1 0 -1.518780 0.539572 -1.960482 11 1 0 -2.898588 0.088289 -0.846539 12 1 0 1.518780 -0.539572 1.960482 13 1 0 -0.164190 -2.347419 -0.992421 14 1 0 -0.510641 -1.902488 0.726315 15 1 0 0.510641 1.902488 -0.726315 16 1 0 0.164190 2.347419 0.992421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7329679 2.2886010 1.7262434 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6617145427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.530993281 A.U. after 11 cycles Convg = 0.2507D-08 -V/T = 2.0032 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 -0.019956841 0.019575623 -0.013043035 2 6 -0.006264871 -0.016427337 0.003297938 3 6 -0.005800128 0.003978536 -0.006466526 4 6 0.005800128 -0.003978536 0.006466526 5 6 0.006264871 0.016427337 -0.003297938 6 6 0.019956841 -0.019575623 0.013043035 7 1 -0.004283174 0.005343532 0.001161992 8 1 0.002192522 -0.005195557 0.002282039 9 1 -0.002192522 0.005195557 -0.002282039 10 1 0.000948316 0.004442898 0.003618010 11 1 0.004283174 -0.005343532 -0.001161992 12 1 -0.000948316 -0.004442898 -0.003618010 13 1 -0.000990491 0.007170259 -0.001742727 14 1 0.006531737 0.001813410 0.000933217 15 1 -0.006531737 -0.001813410 -0.000933217 16 1 0.000990491 -0.007170259 0.001742727 ------------------------------------------------------------------- Cartesian Forces: Max 0.019956841 RMS 0.008124321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030985961 RMS 0.004648298 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00199 0.00470 0.01123 0.02185 0.02220 Eigenvalues --- 0.02251 0.02299 0.02335 0.02875 0.03079 Eigenvalues --- 0.03135 0.03147 0.03842 0.04033 0.06061 Eigenvalues --- 0.06787 0.08666 0.09537 0.10000 0.10819 Eigenvalues --- 0.11714 0.12225 0.13664 0.13988 0.15997 Eigenvalues --- 0.16003 0.17189 0.22129 0.34537 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34706 0.34847 0.34999 0.43542 0.46182 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D20 D5 D22 1 0.80130 0.32519 -0.16152 0.16152 -0.15721 D7 D3 D26 A15 A10 1 0.15721 -0.11351 0.11351 -0.09950 -0.09950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03693 -0.00274 -0.03319 -0.00199 2 R2 0.00016 -0.00319 0.00000 0.00470 3 R3 -0.00033 0.00298 0.00000 0.01123 4 R4 -0.03833 -0.00769 0.00000 0.02185 5 R5 -0.00119 0.00333 0.00513 0.02220 6 R6 0.65652 0.32519 0.01049 0.02251 7 R7 -0.00361 -0.00415 0.00000 0.02299 8 R8 -0.00321 0.00316 0.00565 0.02335 9 R9 -0.03833 -0.00769 0.00773 0.02875 10 R10 -0.00321 0.00316 0.00000 0.03079 11 R11 -0.00361 -0.00415 -0.00330 0.03135 12 R12 0.03693 -0.00274 0.00000 0.03147 13 R13 -0.00119 0.00333 -0.00431 0.03842 14 R14 -0.00033 0.00298 0.00000 0.04033 15 R15 0.00016 -0.00319 0.00000 0.06061 16 R16 -0.62579 0.80130 -0.00962 0.06787 17 A1 0.00215 -0.00709 -0.00620 0.08666 18 A2 0.00048 -0.00499 0.00000 0.09537 19 A3 -0.00923 0.02264 0.00000 0.10000 20 A4 0.01642 -0.00369 -0.00609 0.10819 21 A5 -0.01459 -0.00260 0.00000 0.11714 22 A6 -0.00183 0.00486 -0.00514 0.12225 23 A7 -0.10193 0.05381 -0.00839 0.13664 24 A8 0.00620 0.01179 0.00000 0.13988 25 A9 0.00149 -0.00692 0.00000 0.15997 26 A10 0.03726 -0.09950 -0.00038 0.16003 27 A11 -0.00978 -0.03221 0.00000 0.17189 28 A12 0.01383 0.01829 0.01064 0.22129 29 A13 -0.10193 0.05381 -0.00657 0.34537 30 A14 -0.00978 -0.03221 0.00020 0.34595 31 A15 0.03726 -0.09950 0.00000 0.34595 32 A16 0.00149 -0.00692 0.00000 0.34595 33 A17 0.00620 0.01179 0.00022 0.34621 34 A18 0.01383 0.01829 0.00000 0.34621 35 A19 0.01642 -0.00369 0.00000 0.34621 36 A20 -0.00183 0.00486 -0.00196 0.34706 37 A21 -0.01459 -0.00260 0.00000 0.34847 38 A22 0.00048 -0.00499 -0.00437 0.34999 39 A23 0.00215 -0.00709 0.00039 0.43542 40 A24 -0.00923 0.02264 0.00989 0.46182 41 A25 0.07546 -0.02872 0.00000 0.48360 42 A26 -0.02822 -0.05332 0.00000 0.48360 43 A27 0.00046 0.00641 0.000001000.00000 44 A28 0.07546 -0.02872 0.000001000.00000 45 A29 0.00046 0.00641 0.000001000.00000 46 A30 -0.02822 -0.05332 0.000001000.00000 47 D1 -0.04638 -0.02943 0.000001000.00000 48 D2 -0.04610 0.05885 0.000001000.00000 49 D3 0.00572 -0.11351 0.000001000.00000 50 D4 0.00599 -0.02523 0.000001000.00000 51 D5 -0.08206 0.16152 0.000001000.00000 52 D6 -0.07438 0.05786 0.000001000.00000 53 D7 0.01735 0.15721 0.000001000.00000 54 D8 -0.08247 0.07308 0.000001000.00000 55 D9 -0.07479 -0.03058 0.000001000.00000 56 D10 0.01694 0.06877 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03935 0.00451 0.000001000.00000 59 D13 -0.07675 0.08673 0.000001000.00000 60 D14 0.07675 -0.08673 0.000001000.00000 61 D15 0.03741 -0.08222 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03935 -0.00451 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.03741 0.08222 0.000001000.00000 66 D20 0.08206 -0.16152 0.000001000.00000 67 D21 0.08247 -0.07308 0.000001000.00000 68 D22 -0.01735 -0.15721 0.000001000.00000 69 D23 -0.01694 -0.06877 0.000001000.00000 70 D24 0.07438 -0.05786 0.000001000.00000 71 D25 0.07479 0.03058 0.000001000.00000 72 D26 -0.00572 0.11351 0.000001000.00000 73 D27 0.04638 0.02943 0.000001000.00000 74 D28 -0.00599 0.02523 0.000001000.00000 75 D29 0.04610 -0.05885 0.000001000.00000 76 D30 -0.08300 -0.09796 0.000001000.00000 77 D31 -0.08272 -0.00968 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04801 0.00372 0.000001000.00000 80 D34 -0.09827 -0.00928 0.000001000.00000 81 D35 0.09827 0.00928 0.000001000.00000 82 D36 0.05025 0.01300 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04801 -0.00372 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05025 -0.01300 0.000001000.00000 87 D41 0.08300 0.09796 0.000001000.00000 88 D42 0.08272 0.00968 0.000001000.00000 RFO step: Lambda0=3.220919044D-02 Lambda=-1.06555504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03970415 RMS(Int)= 0.00250106 Iteration 2 RMS(Cart)= 0.00356796 RMS(Int)= 0.00053855 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00053855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053855 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60202 0.00549 0.00000 0.00278 0.00230 2.60432 R2 2.03239 -0.00222 0.00000 -0.00387 -0.00387 2.02851 R3 2.03096 -0.00274 0.00000 -0.00120 -0.00120 2.02976 R4 2.61997 -0.00439 0.00000 -0.00673 -0.00725 2.61272 R5 2.03848 -0.00182 0.00000 0.00013 0.00013 2.03861 R6 6.51379 -0.00692 0.00000 0.16531 0.16557 6.67936 R7 2.03299 -0.00264 0.00000 -0.00471 -0.00471 2.02827 R8 2.03363 -0.00311 0.00000 -0.00159 -0.00159 2.03205 R9 2.61997 -0.00439 0.00000 -0.00673 -0.00725 2.61272 R10 2.03363 -0.00311 0.00000 -0.00159 -0.00159 2.03205 R11 2.03299 -0.00264 0.00000 -0.00471 -0.00471 2.02827 R12 2.60202 0.00549 0.00000 0.00278 0.00230 2.60432 R13 2.03848 -0.00182 0.00000 0.00013 0.00013 2.03861 R14 2.03096 -0.00274 0.00000 -0.00120 -0.00120 2.02976 R15 2.03239 -0.00222 0.00000 -0.00387 -0.00387 2.02851 R16 8.22864 -0.03099 0.00000 0.22317 0.22358 8.45222 A1 2.07618 0.00183 0.00000 0.00966 0.00993 2.08611 A2 2.16118 -0.00354 0.00000 -0.01482 -0.01510 2.14609 A3 2.03580 0.00185 0.00000 0.01124 0.01040 2.04620 A4 2.21674 0.00563 0.00000 0.00670 0.00628 2.22302 A5 2.03218 -0.00278 0.00000 -0.00510 -0.00509 2.02709 A6 2.03410 -0.00281 0.00000 -0.00212 -0.00211 2.03199 A7 1.06497 -0.00359 0.00000 0.00997 0.00977 1.07473 A8 2.10031 0.00198 0.00000 0.01699 0.01750 2.11781 A9 2.15134 -0.00398 0.00000 -0.01278 -0.01335 2.13799 A10 2.27276 0.00096 0.00000 -0.05350 -0.05356 2.21921 A11 1.64616 -0.00257 0.00000 -0.02393 -0.02452 1.62163 A12 1.99668 0.00291 0.00000 0.01472 0.01241 2.00909 A13 1.06497 -0.00359 0.00000 0.00997 0.00977 1.07473 A14 1.64616 -0.00257 0.00000 -0.02393 -0.02452 1.62163 A15 2.27276 0.00096 0.00000 -0.05350 -0.05356 2.21921 A16 2.15134 -0.00398 0.00000 -0.01278 -0.01335 2.13799 A17 2.10031 0.00198 0.00000 0.01699 0.01750 2.11781 A18 1.99668 0.00291 0.00000 0.01472 0.01241 2.00909 A19 2.21674 0.00563 0.00000 0.00670 0.00628 2.22302 A20 2.03410 -0.00281 0.00000 -0.00212 -0.00211 2.03199 A21 2.03218 -0.00278 0.00000 -0.00510 -0.00509 2.02709 A22 2.16118 -0.00354 0.00000 -0.01482 -0.01510 2.14609 A23 2.07618 0.00183 0.00000 0.00966 0.00993 2.08611 A24 2.03580 0.00185 0.00000 0.01124 0.01040 2.04620 A25 0.82710 -0.00010 0.00000 -0.00385 -0.00411 0.82300 A26 2.33168 -0.00143 0.00000 -0.03698 -0.03681 2.29487 A27 1.68774 -0.00143 0.00000 -0.00338 -0.00359 1.68415 A28 0.82710 -0.00010 0.00000 -0.00385 -0.00411 0.82300 A29 1.68774 -0.00143 0.00000 -0.00338 -0.00359 1.68415 A30 2.33168 -0.00143 0.00000 -0.03698 -0.03681 2.29487 D1 2.94047 0.00474 0.00000 0.01837 0.01893 2.95940 D2 -0.18095 0.00184 0.00000 0.05070 0.05101 -0.12994 D3 -0.04415 0.00346 0.00000 -0.03004 -0.03007 -0.07422 D4 3.11762 0.00057 0.00000 0.00230 0.00201 3.11962 D5 1.37449 -0.00708 0.00000 0.04544 0.04517 1.41966 D6 -2.77799 -0.00774 0.00000 -0.01987 -0.02044 -2.79843 D7 0.06712 -0.00346 0.00000 0.06139 0.06163 0.12874 D8 -1.78730 -0.00418 0.00000 0.01305 0.01299 -1.77431 D9 0.34341 -0.00484 0.00000 -0.05227 -0.05262 0.29079 D10 -3.09467 -0.00056 0.00000 0.02899 0.02944 -3.06523 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.94350 0.00199 0.00000 0.00314 0.00346 0.94696 D13 -1.27886 -0.00022 0.00000 0.04741 0.04644 -1.23242 D14 1.27886 0.00022 0.00000 -0.04741 -0.04644 1.23242 D15 -0.91923 0.00221 0.00000 -0.04427 -0.04298 -0.96221 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.94350 -0.00199 0.00000 -0.00314 -0.00346 -0.94696 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.91923 -0.00221 0.00000 0.04427 0.04298 0.96221 D20 -1.37449 0.00708 0.00000 -0.04544 -0.04517 -1.41966 D21 1.78730 0.00418 0.00000 -0.01305 -0.01299 1.77431 D22 -0.06712 0.00346 0.00000 -0.06139 -0.06163 -0.12874 D23 3.09467 0.00056 0.00000 -0.02899 -0.02944 3.06523 D24 2.77799 0.00774 0.00000 0.01987 0.02044 2.79843 D25 -0.34341 0.00484 0.00000 0.05227 0.05262 -0.29079 D26 0.04415 -0.00346 0.00000 0.03004 0.03007 0.07422 D27 -2.94047 -0.00474 0.00000 -0.01837 -0.01893 -2.95940 D28 -3.11762 -0.00057 0.00000 -0.00230 -0.00201 -3.11962 D29 0.18095 -0.00184 0.00000 -0.05070 -0.05101 0.12994 D30 -1.17533 0.00144 0.00000 -0.03919 -0.03891 -1.21424 D31 1.98643 -0.00146 0.00000 -0.00686 -0.00683 1.97960 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.85857 -0.00365 0.00000 -0.01603 -0.01606 -0.87463 D34 1.53834 -0.00419 0.00000 -0.04521 -0.04469 1.49365 D35 -1.53834 0.00419 0.00000 0.04521 0.04469 -1.49365 D36 0.74469 0.00053 0.00000 0.02918 0.02863 0.77331 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.85857 0.00365 0.00000 0.01603 0.01606 0.87463 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.74469 -0.00053 0.00000 -0.02918 -0.02863 -0.77331 D41 1.17533 -0.00144 0.00000 0.03919 0.03891 1.21424 D42 -1.98643 0.00146 0.00000 0.00686 0.00683 -1.97960 Item Value Threshold Converged? Maximum Force 0.030986 0.000450 NO RMS Force 0.004648 0.000300 NO Maximum Displacement 0.110911 0.001800 NO RMS Displacement 0.042538 0.001200 NO Predicted change in Energy= 7.661626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946055 -0.514070 0.974635 2 6 0 1.287179 -1.017923 -0.125959 3 6 0 0.119269 -1.757775 -0.138875 4 6 0 -0.119269 1.757775 0.138875 5 6 0 -1.287179 1.017923 0.125959 6 6 0 -1.946055 0.514070 -0.974635 7 1 0 2.930203 -0.101340 0.858932 8 1 0 1.761720 -0.853209 -1.080661 9 1 0 -1.761720 0.853209 1.080661 10 1 0 -1.562692 0.598264 -1.974455 11 1 0 -2.930203 0.101340 -0.858932 12 1 0 1.562692 -0.598264 1.974455 13 1 0 -0.150184 -2.360926 -0.984813 14 1 0 -0.470045 -1.922559 0.745350 15 1 0 0.470045 1.922559 -0.745350 16 1 0 0.150184 2.360926 0.984813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378149 0.000000 3 C 2.474643 1.382593 0.000000 4 C 3.182034 3.122937 3.534564 0.000000 5 C 3.677099 3.291725 3.122937 1.382593 0.000000 6 C 4.472722 3.677099 3.182034 2.474643 1.378149 7 H 1.073443 2.123597 3.411854 3.643360 4.424513 8 H 2.091229 1.078784 2.098296 3.441312 3.775295 9 H 3.953263 3.775295 3.441312 2.098296 1.078784 10 H 4.716538 3.761750 3.427721 2.809645 2.159575 11 H 5.245817 4.424513 3.643360 3.411854 2.123597 12 H 1.074102 2.159575 2.809645 3.427721 3.761750 13 H 3.412409 2.146462 1.073315 4.269348 3.734059 14 H 2.806056 2.159949 1.075313 3.746427 3.114127 15 H 3.327779 3.114127 3.746427 1.075313 2.159949 16 H 3.389817 3.734059 4.269348 1.073315 2.146462 6 7 8 9 10 6 C 0.000000 7 H 5.245817 0.000000 8 H 3.953263 2.385934 0.000000 9 H 2.091229 4.793169 4.471891 0.000000 10 H 1.074102 5.357578 3.735955 3.072189 0.000000 11 H 1.073443 6.110360 4.793169 2.385934 1.833415 12 H 4.716538 1.833415 3.072189 3.735955 5.176254 13 H 3.389817 4.241923 2.436755 4.146553 3.425111 14 H 3.327779 3.858941 3.075484 3.079894 3.865976 15 H 2.806056 3.566829 3.079894 3.075484 2.719646 16 H 3.412409 3.715792 4.146553 2.436755 3.846842 11 12 13 14 15 11 H 0.000000 12 H 5.357578 0.000000 13 H 3.715792 3.846842 0.000000 14 H 3.566829 2.719646 1.813268 0.000000 15 H 3.858941 3.865976 4.334775 4.229762 0.000000 16 H 4.241923 3.425111 5.124992 4.334775 1.813268 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946055 -0.514070 0.974635 2 6 0 1.287179 -1.017923 -0.125959 3 6 0 0.119269 -1.757775 -0.138875 4 6 0 -0.119269 1.757775 0.138875 5 6 0 -1.287179 1.017923 0.125959 6 6 0 -1.946055 0.514070 -0.974635 7 1 0 2.930203 -0.101340 0.858932 8 1 0 1.761720 -0.853209 -1.080661 9 1 0 -1.761720 0.853209 1.080661 10 1 0 -1.562692 0.598264 -1.974455 11 1 0 -2.930203 0.101340 -0.858932 12 1 0 1.562692 -0.598264 1.974455 13 1 0 -0.150184 -2.360926 -0.984813 14 1 0 -0.470045 -1.922559 0.745350 15 1 0 0.470045 1.922559 -0.745350 16 1 0 0.150184 2.360926 0.984813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7276751 2.1495586 1.6446429 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.5180773275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687257. SCF Done: E(RHF) = -231.523397648 A.U. after 11 cycles Convg = 0.2700D-08 -V/T = 2.0031 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 -0.023885458 0.019418083 -0.012630852 2 6 0.000153655 -0.015686910 0.000316912 3 6 -0.008848591 0.007390479 -0.002880893 4 6 0.008848591 -0.007390479 0.002880893 5 6 -0.000153655 0.015686910 -0.000316912 6 6 0.023885458 -0.019418083 0.012630852 7 1 -0.002877523 0.003922587 0.001145549 8 1 0.001778066 -0.004293265 0.001858753 9 1 -0.001778066 0.004293265 -0.001858753 10 1 -0.000307524 0.003891859 0.002311574 11 1 0.002877523 -0.003922587 -0.001145549 12 1 0.000307524 -0.003891859 -0.002311574 13 1 -0.000062855 0.005764592 -0.002183146 14 1 0.005608160 -0.000365920 0.000946587 15 1 -0.005608160 0.000365920 -0.000946587 16 1 0.000062855 -0.005764592 0.002183146 ------------------------------------------------------------------- Cartesian Forces: Max 0.023885458 RMS 0.008255375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029117394 RMS 0.004064943 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00268 0.00459 0.01156 0.02190 0.02243 Eigenvalues --- 0.02300 0.02305 0.02391 0.02881 0.03219 Eigenvalues --- 0.03283 0.03306 0.03926 0.04264 0.05946 Eigenvalues --- 0.06780 0.08662 0.09345 0.09909 0.10882 Eigenvalues --- 0.11745 0.12199 0.13694 0.13995 0.15978 Eigenvalues --- 0.15987 0.17188 0.22081 0.34540 0.34595 Eigenvalues --- 0.34595 0.34595 0.34621 0.34621 0.34621 Eigenvalues --- 0.34706 0.34847 0.34994 0.43903 0.46241 Eigenvalues --- 0.48360 0.483601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D20 D5 D22 1 0.80036 0.38428 -0.14578 0.14578 -0.13067 D7 A15 A10 D30 D41 1 0.13067 -0.11966 -0.11966 -0.09076 0.09076 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8934 Tangent TS vect // Eig F Eigenval 1 R1 0.03693 0.00550 0.01263 0.02190 2 R2 -0.00010 0.00309 0.00000 0.00459 3 R3 -0.00043 -0.00246 0.00000 0.01156 4 R4 -0.03855 0.00853 -0.03118 -0.00268 5 R5 -0.00120 -0.00311 0.00214 0.02243 6 R6 0.66625 0.72658 0.00000 0.02300 7 R7 -0.00392 0.00271 0.00000 0.02305 8 R8 -0.00334 -0.00382 0.00090 0.02391 9 R9 -0.03855 0.00853 0.00724 0.02881 10 R10 -0.00334 -0.00382 0.00000 0.03219 11 R11 -0.00392 0.00271 0.00000 0.03283 12 R12 0.03693 0.00550 0.00123 0.03306 13 R13 -0.00120 -0.00311 -0.00502 0.03926 14 R14 -0.00043 -0.00246 0.00000 0.04264 15 R15 -0.00010 0.00309 0.00000 0.05946 16 R16 -0.61259 -0.37319 0.00607 0.06780 17 A1 0.00541 0.04721 -0.00614 0.08662 18 A2 -0.00023 -0.00386 0.00000 0.09345 19 A3 -0.00947 -0.04221 0.00000 0.09909 20 A4 0.01704 0.01541 -0.00492 0.10882 21 A5 -0.01575 -0.00784 0.00000 0.11745 22 A6 -0.00138 -0.00934 -0.00298 0.12199 23 A7 -0.10380 -0.07767 -0.00427 0.13694 24 A8 0.00244 0.01286 0.00000 0.13995 25 A9 -0.00121 0.02434 0.00000 0.15978 26 A10 0.03743 -0.03923 -0.00015 0.15987 27 A11 -0.01133 -0.00577 0.00000 0.17188 28 A12 0.01523 -0.00736 0.00644 0.22081 29 A13 -0.10380 -0.07767 -0.00402 0.34540 30 A14 -0.01133 -0.00577 0.00016 0.34595 31 A15 0.03743 -0.03923 0.00000 0.34595 32 A16 -0.00121 0.02434 0.00000 0.34595 33 A17 0.00244 0.01286 0.00013 0.34621 34 A18 0.01523 -0.00736 0.00000 0.34621 35 A19 0.01704 0.01541 0.00000 0.34621 36 A20 -0.00138 -0.00934 -0.00146 0.34706 37 A21 -0.01575 -0.00784 0.00000 0.34847 38 A22 -0.00023 -0.00386 -0.00342 0.34994 39 A23 0.00541 0.04721 0.00144 0.43903 40 A24 -0.00947 -0.04221 0.00617 0.46241 41 A25 0.07736 0.07854 0.00000 0.48360 42 A26 -0.03291 -0.05648 0.00000 0.48360 43 A27 0.00065 -0.00056 0.000001000.00000 44 A28 0.07736 0.07854 0.000001000.00000 45 A29 0.00065 -0.00056 0.000001000.00000 46 A30 -0.03291 -0.05648 0.000001000.00000 47 D1 -0.04556 0.02502 0.000001000.00000 48 D2 -0.04338 0.06792 0.000001000.00000 49 D3 0.00318 0.01463 0.000001000.00000 50 D4 0.00536 0.05753 0.000001000.00000 51 D5 -0.07946 -0.05665 0.000001000.00000 52 D6 -0.07657 -0.13870 0.000001000.00000 53 D7 0.02046 0.03316 0.000001000.00000 54 D8 -0.08201 -0.09961 0.000001000.00000 55 D9 -0.07913 -0.18166 0.000001000.00000 56 D10 0.01790 -0.00980 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.03963 -0.05782 0.000001000.00000 59 D13 -0.07195 -0.01894 0.000001000.00000 60 D14 0.07195 0.01894 0.000001000.00000 61 D15 0.03232 -0.03888 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.03963 0.05782 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.03232 0.03888 0.000001000.00000 66 D20 0.07946 0.05665 0.000001000.00000 67 D21 0.08201 0.09961 0.000001000.00000 68 D22 -0.02046 -0.03316 0.000001000.00000 69 D23 -0.01790 0.00980 0.000001000.00000 70 D24 0.07657 0.13870 0.000001000.00000 71 D25 0.07913 0.18166 0.000001000.00000 72 D26 -0.00318 -0.01463 0.000001000.00000 73 D27 0.04556 -0.02502 0.000001000.00000 74 D28 -0.00536 -0.05753 0.000001000.00000 75 D29 0.04338 -0.06792 0.000001000.00000 76 D30 -0.08645 -0.07899 0.000001000.00000 77 D31 -0.08427 -0.03610 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.04955 -0.05440 0.000001000.00000 80 D34 -0.10003 -0.18773 0.000001000.00000 81 D35 0.10003 0.18773 0.000001000.00000 82 D36 0.05048 0.13333 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.04955 0.05440 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05048 -0.13333 0.000001000.00000 87 D41 0.08645 0.07899 0.000001000.00000 88 D42 0.08427 0.03610 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60432 0.00396 0.00000 0.00000 0.00000 2.60432 R2 2.02851 -0.00125 0.00000 0.00000 0.00000 2.02851 R3 2.02976 -0.00196 0.00000 0.00000 0.00000 2.02976 R4 2.61272 -0.00214 0.00000 0.00000 0.00000 2.61272 R5 2.03861 -0.00152 0.00000 0.00000 0.00000 2.03861 R6 6.67936 -0.00682 0.00000 0.00000 0.00000 6.67936 R7 2.02827 -0.00150 0.00000 0.00000 0.00000 2.02827 R8 2.03205 -0.00224 0.00000 0.00000 0.00000 2.03205 R9 2.61272 -0.00214 0.00000 0.00000 0.00000 2.61272 R10 2.03205 -0.00224 0.00000 0.00000 0.00000 2.03205 R11 2.02827 -0.00150 0.00000 0.00000 0.00000 2.02827 R12 2.60432 0.00396 0.00000 0.00000 0.00000 2.60432 R13 2.03861 -0.00152 0.00000 0.00000 0.00000 2.03861 R14 2.02976 -0.00196 0.00000 0.00000 0.00000 2.02976 R15 2.02851 -0.00125 0.00000 0.00000 0.00000 2.02851 R16 8.45222 -0.02912 0.00000 0.00000 0.00000 8.45222 A1 2.08611 0.00113 0.00000 0.00000 0.00000 2.08611 A2 2.14609 -0.00206 0.00000 0.00000 0.00000 2.14609 A3 2.04620 0.00093 0.00000 0.00000 0.00000 2.04620 A4 2.22302 0.00365 0.00000 0.00000 0.00000 2.22302 A5 2.02709 -0.00165 0.00000 0.00000 0.00000 2.02709 A6 2.03199 -0.00186 0.00000 0.00000 0.00000 2.03199 A7 1.07473 -0.00298 0.00000 0.00000 0.00000 1.07473 A8 2.11781 0.00075 0.00000 0.00000 0.00000 2.11781 A9 2.13799 -0.00243 0.00000 0.00000 0.00000 2.13799 A10 2.21921 0.00085 0.00000 0.00000 0.00000 2.21921 A11 1.62163 -0.00111 0.00000 0.00000 0.00000 1.62163 A12 2.00909 0.00209 0.00000 0.00000 0.00000 2.00909 A13 1.07473 -0.00298 0.00000 0.00000 0.00000 1.07473 A14 1.62163 -0.00111 0.00000 0.00000 0.00000 1.62163 A15 2.21921 0.00085 0.00000 0.00000 0.00000 2.21921 A16 2.13799 -0.00243 0.00000 0.00000 0.00000 2.13799 A17 2.11781 0.00075 0.00000 0.00000 0.00000 2.11781 A18 2.00909 0.00209 0.00000 0.00000 0.00000 2.00909 A19 2.22302 0.00365 0.00000 0.00000 0.00000 2.22302 A20 2.03199 -0.00186 0.00000 0.00000 0.00000 2.03199 A21 2.02709 -0.00165 0.00000 0.00000 0.00000 2.02709 A22 2.14609 -0.00206 0.00000 0.00000 0.00000 2.14609 A23 2.08611 0.00113 0.00000 0.00000 0.00000 2.08611 A24 2.04620 0.00093 0.00000 0.00000 0.00000 2.04620 A25 0.82300 0.00057 0.00000 0.00000 0.00000 0.82300 A26 2.29487 -0.00097 0.00000 0.00000 0.00000 2.29487 A27 1.68415 -0.00075 0.00000 0.00000 0.00000 1.68415 A28 0.82300 0.00057 0.00000 0.00000 0.00000 0.82300 A29 1.68415 -0.00075 0.00000 0.00000 0.00000 1.68415 A30 2.29487 -0.00097 0.00000 0.00000 0.00000 2.29487 D1 2.95940 0.00399 0.00000 0.00000 0.00000 2.95940 D2 -0.12994 0.00087 0.00000 0.00000 0.00000 -0.12994 D3 -0.07422 0.00393 0.00000 0.00000 0.00000 -0.07422 D4 3.11962 0.00082 0.00000 0.00000 0.00000 3.11962 D5 1.41966 -0.00645 0.00000 0.00000 0.00000 1.41966 D6 -2.79843 -0.00683 0.00000 0.00000 0.00000 -2.79843 D7 0.12874 -0.00427 0.00000 0.00000 0.00000 0.12874 D8 -1.77431 -0.00332 0.00000 0.00000 0.00000 -1.77431 D9 0.29079 -0.00371 0.00000 0.00000 0.00000 0.29079 D10 -3.06523 -0.00115 0.00000 0.00000 0.00000 -3.06523 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.94696 0.00121 0.00000 0.00000 0.00000 0.94696 D13 -1.23242 -0.00112 0.00000 0.00000 0.00000 -1.23242 D14 1.23242 0.00112 0.00000 0.00000 0.00000 1.23242 D15 -0.96221 0.00233 0.00000 0.00000 0.00000 -0.96221 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.94696 -0.00121 0.00000 0.00000 0.00000 -0.94696 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.96221 -0.00233 0.00000 0.00000 0.00000 0.96221 D20 -1.41966 0.00645 0.00000 0.00000 0.00000 -1.41966 D21 1.77431 0.00332 0.00000 0.00000 0.00000 1.77431 D22 -0.12874 0.00427 0.00000 0.00000 0.00000 -0.12874 D23 3.06523 0.00115 0.00000 0.00000 0.00000 3.06523 D24 2.79843 0.00683 0.00000 0.00000 0.00000 2.79843 D25 -0.29079 0.00371 0.00000 0.00000 0.00000 -0.29079 D26 0.07422 -0.00393 0.00000 0.00000 0.00000 0.07422 D27 -2.95940 -0.00399 0.00000 0.00000 0.00000 -2.95940 D28 -3.11962 -0.00082 0.00000 0.00000 0.00000 -3.11962 D29 0.12994 -0.00087 0.00000 0.00000 0.00000 0.12994 D30 -1.21424 0.00188 0.00000 0.00000 0.00000 -1.21424 D31 1.97960 -0.00123 0.00000 0.00000 0.00000 1.97960 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.87463 -0.00262 0.00000 0.00000 0.00000 -0.87463 D34 1.49365 -0.00310 0.00000 0.00000 0.00000 1.49365 D35 -1.49365 0.00310 0.00000 0.00000 0.00000 -1.49365 D36 0.77331 0.00048 0.00000 0.00000 0.00000 0.77331 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.87463 0.00262 0.00000 0.00000 0.00000 0.87463 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.77331 -0.00048 0.00000 0.00000 0.00000 -0.77331 D41 1.21424 -0.00188 0.00000 0.00000 0.00000 1.21424 D42 -1.97960 0.00123 0.00000 0.00000 0.00000 -1.97960 Item Value Threshold Converged? Maximum Force 0.029117 0.000450 NO RMS Force 0.004065 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 1.3317 1.5108 -DE/DX = 0.004 ! ! R2 R(1,7) 1.0734 1.0853 1.098 -DE/DX = -0.0013 ! ! R3 R(1,12) 1.0741 1.0868 1.097 -DE/DX = -0.002 ! ! R4 R(2,3) 1.3826 1.5108 1.3317 -DE/DX = -0.0021 ! ! R5 R(2,8) 1.0788 1.0897 1.0897 -DE/DX = -0.0015 ! ! R6 R(3,4) 3.5346 1.5612 5.9754 -DE/DX = -0.0068 ! ! R7 R(3,13) 1.0733 1.098 1.0853 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0753 1.097 1.0868 -DE/DX = -0.0022 ! ! R9 R(4,5) 1.3826 1.5108 1.3317 -DE/DX = -0.0021 ! ! R10 R(4,15) 1.0753 1.097 1.0868 -DE/DX = -0.0022 ! ! R11 R(4,16) 1.0733 1.098 1.0853 -DE/DX = -0.0015 ! ! R12 R(5,6) 1.3781 1.3317 1.5108 -DE/DX = 0.004 ! ! R13 R(5,9) 1.0788 1.0897 1.0897 -DE/DX = -0.0015 ! ! R14 R(6,10) 1.0741 1.0868 1.097 -DE/DX = -0.002 ! ! R15 R(6,11) 1.0734 1.0853 1.098 -DE/DX = -0.0013 ! ! R16 R(1,6) 4.4727 5.9754 1.5612 -DE/DX = -0.0291 ! ! A1 A(2,1,7) 119.5254 121.9991 110.1638 -DE/DX = 0.0011 ! ! A2 A(2,1,12) 122.9618 121.5509 109.8941 -DE/DX = -0.0021 ! ! A3 A(7,1,12) 117.2385 116.4494 107.7501 -DE/DX = 0.0009 ! ! A4 A(1,2,3) 127.3695 124.7846 124.7846 -DE/DX = 0.0036 ! ! A5 A(1,2,8) 116.1436 119.7188 115.4827 -DE/DX = -0.0017 ! ! A6 A(3,2,8) 116.4246 115.4827 119.7188 -DE/DX = -0.0019 ! ! A7 A(2,3,4) 61.5777 111.5509 29.2676 -DE/DX = -0.003 ! ! A8 A(2,3,13) 121.3416 110.1638 121.9991 -DE/DX = 0.0007 ! ! A9 A(2,3,14) 122.4975 109.8941 121.5509 -DE/DX = -0.0024 ! ! A10 A(4,3,13) 127.1512 108.0628 145.9671 -DE/DX = 0.0008 ! ! A11 A(4,3,14) 92.9128 109.3233 95.1173 -DE/DX = -0.0011 ! ! A12 A(13,3,14) 115.1125 107.7501 116.4494 -DE/DX = 0.0021 ! ! A13 A(3,4,5) 61.5777 111.5509 29.2676 -DE/DX = -0.003 ! ! A14 A(3,4,15) 92.9128 109.3233 95.1173 -DE/DX = -0.0011 ! ! A15 A(3,4,16) 127.1512 108.0628 145.9671 -DE/DX = 0.0008 ! ! A16 A(5,4,15) 122.4975 109.8941 121.5509 -DE/DX = -0.0024 ! ! A17 A(5,4,16) 121.3416 110.1638 121.9991 -DE/DX = 0.0007 ! ! A18 A(15,4,16) 115.1125 107.7501 116.4494 -DE/DX = 0.0021 ! ! A19 A(4,5,6) 127.3695 124.7846 124.7846 -DE/DX = 0.0036 ! ! A20 A(4,5,9) 116.4246 115.4827 119.7188 -DE/DX = -0.0019 ! ! A21 A(6,5,9) 116.1436 119.7188 115.4827 -DE/DX = -0.0017 ! ! A22 A(5,6,10) 122.9618 121.5509 109.8941 -DE/DX = -0.0021 ! ! A23 A(5,6,11) 119.5254 121.9991 110.1638 -DE/DX = 0.0011 ! ! A24 A(10,6,11) 117.2385 116.4494 107.7501 -DE/DX = 0.0009 ! ! A25 A(2,1,6) 47.1542 29.2676 111.5509 -DE/DX = 0.0006 ! ! A26 A(6,1,7) 131.4865 145.9671 108.0628 -DE/DX = -0.001 ! ! A27 A(6,1,12) 96.4946 95.1173 109.3233 -DE/DX = -0.0007 ! ! A28 A(1,6,5) 47.1542 29.2676 111.5509 -DE/DX = 0.0006 ! ! A29 A(1,6,10) 96.4946 95.1173 109.3233 -DE/DX = -0.0007 ! ! A30 A(1,6,11) 131.4865 145.9671 108.0628 -DE/DX = -0.001 ! ! D1 D(7,1,2,3) 169.5612 -178.9564 125.2901 -DE/DX = 0.004 ! ! D2 D(7,1,2,8) -7.4451 -0.3758 -56.0754 -DE/DX = 0.0009 ! ! D3 D(12,1,2,3) -4.2525 1.327 6.7178 -DE/DX = 0.0039 ! ! D4 D(12,1,2,8) 178.7412 179.9076 -174.6477 -DE/DX = 0.0008 ! ! D5 D(1,2,3,4) 81.3404 114.6995 26.8445 -DE/DX = -0.0064 ! ! D6 D(1,2,3,13) -160.3382 -125.2901 178.9564 -DE/DX = -0.0068 ! ! D7 D(1,2,3,14) 7.3765 -6.7178 -1.327 -DE/DX = -0.0043 ! ! D8 D(8,2,3,4) -101.6606 -63.935 -151.7361 -DE/DX = -0.0033 ! ! D9 D(8,2,3,13) 16.6608 56.0754 0.3758 -DE/DX = -0.0037 ! ! D10 D(8,2,3,14) -175.6245 174.6477 -179.9076 -DE/DX = -0.0011 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 54.2569 58.2519 23.8242 -DE/DX = 0.0012 ! ! D13 D(2,3,4,16) -70.6123 -58.7597 -134.8653 -DE/DX = -0.0011 ! ! D14 D(13,3,4,5) 70.6123 58.7597 134.8653 -DE/DX = 0.0011 ! ! D15 D(13,3,4,15) -55.1308 -62.9884 -21.3105 -DE/DX = 0.0023 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -54.2569 -58.2519 -23.8242 -DE/DX = -0.0012 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 55.1308 62.9884 21.3105 -DE/DX = -0.0023 ! ! D20 D(3,4,5,6) -81.3404 -114.6995 -26.8445 -DE/DX = 0.0064 ! ! D21 D(3,4,5,9) 101.6606 63.935 151.7361 -DE/DX = 0.0033 ! ! D22 D(15,4,5,6) -7.3765 6.7178 1.327 -DE/DX = 0.0043 ! ! D23 D(15,4,5,9) 175.6245 -174.6477 179.9076 -DE/DX = 0.0011 ! ! D24 D(16,4,5,6) 160.3382 125.2901 -178.9564 -DE/DX = 0.0068 ! ! D25 D(16,4,5,9) -16.6608 -56.0754 -0.3758 -DE/DX = 0.0037 ! ! D26 D(4,5,6,10) 4.2525 -1.327 -6.7178 -DE/DX = -0.0039 ! ! D27 D(4,5,6,11) -169.5612 178.9564 -125.2901 -DE/DX = -0.004 ! ! D28 D(9,5,6,10) -178.7412 -179.9076 174.6477 -DE/DX = -0.0008 ! ! D29 D(9,5,6,11) 7.4451 0.3758 56.0754 -DE/DX = -0.0009 ! ! D30 D(6,1,2,3) -69.5708 -26.8445 -114.6995 -DE/DX = 0.0019 ! ! D31 D(6,1,2,8) 113.4229 151.7361 63.935 -DE/DX = -0.0012 ! ! D32 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -50.1125 -23.8242 -58.2519 -DE/DX = -0.0026 ! ! D34 D(2,1,6,11) 85.5799 134.8653 58.7597 -DE/DX = -0.0031 ! ! D35 D(7,1,6,5) -85.5799 -134.8653 -58.7597 -DE/DX = 0.0031 ! ! D36 D(7,1,6,10) 44.3077 21.3105 62.9884 -DE/DX = 0.0005 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 50.1125 23.8242 58.2519 -DE/DX = 0.0026 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -44.3077 -21.3105 -62.9884 -DE/DX = -0.0005 ! ! D41 D(4,5,6,1) 69.5708 26.8445 114.6995 -DE/DX = -0.0019 ! ! D42 D(9,5,6,1) -113.4229 -151.7361 -63.935 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946055 -0.514070 0.974635 2 6 0 1.287179 -1.017923 -0.125959 3 6 0 0.119269 -1.757775 -0.138875 4 6 0 -0.119269 1.757775 0.138875 5 6 0 -1.287179 1.017923 0.125959 6 6 0 -1.946055 0.514070 -0.974635 7 1 0 2.930203 -0.101340 0.858932 8 1 0 1.761720 -0.853209 -1.080661 9 1 0 -1.761720 0.853209 1.080661 10 1 0 -1.562692 0.598264 -1.974455 11 1 0 -2.930203 0.101340 -0.858932 12 1 0 1.562692 -0.598264 1.974455 13 1 0 -0.150184 -2.360926 -0.984813 14 1 0 -0.470045 -1.922559 0.745350 15 1 0 0.470045 1.922559 -0.745350 16 1 0 0.150184 2.360926 0.984813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378149 0.000000 3 C 2.474643 1.382593 0.000000 4 C 3.182034 3.122937 3.534564 0.000000 5 C 3.677099 3.291725 3.122937 1.382593 0.000000 6 C 4.472722 3.677099 3.182034 2.474643 1.378149 7 H 1.073443 2.123597 3.411854 3.643360 4.424513 8 H 2.091229 1.078784 2.098296 3.441312 3.775295 9 H 3.953263 3.775295 3.441312 2.098296 1.078784 10 H 4.716538 3.761750 3.427721 2.809645 2.159575 11 H 5.245817 4.424513 3.643360 3.411854 2.123597 12 H 1.074102 2.159575 2.809645 3.427721 3.761750 13 H 3.412409 2.146462 1.073315 4.269348 3.734059 14 H 2.806056 2.159949 1.075313 3.746427 3.114127 15 H 3.327779 3.114127 3.746427 1.075313 2.159949 16 H 3.389817 3.734059 4.269348 1.073315 2.146462 6 7 8 9 10 6 C 0.000000 7 H 5.245817 0.000000 8 H 3.953263 2.385934 0.000000 9 H 2.091229 4.793169 4.471891 0.000000 10 H 1.074102 5.357578 3.735955 3.072189 0.000000 11 H 1.073443 6.110360 4.793169 2.385934 1.833415 12 H 4.716538 1.833415 3.072189 3.735955 5.176254 13 H 3.389817 4.241923 2.436755 4.146553 3.425111 14 H 3.327779 3.858941 3.075484 3.079894 3.865976 15 H 2.806056 3.566829 3.079894 3.075484 2.719646 16 H 3.412409 3.715792 4.146553 2.436755 3.846842 11 12 13 14 15 11 H 0.000000 12 H 5.357578 0.000000 13 H 3.715792 3.846842 0.000000 14 H 3.566829 2.719646 1.813268 0.000000 15 H 3.858941 3.865976 4.334775 4.229762 0.000000 16 H 4.241923 3.425111 5.124992 4.334775 1.813268 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946055 -0.514070 0.974635 2 6 0 1.287179 -1.017923 -0.125959 3 6 0 0.119269 -1.757775 -0.138875 4 6 0 -0.119269 1.757775 0.138875 5 6 0 -1.287179 1.017923 0.125959 6 6 0 -1.946055 0.514070 -0.974635 7 1 0 2.930203 -0.101340 0.858932 8 1 0 1.761720 -0.853209 -1.080661 9 1 0 -1.761720 0.853209 1.080661 10 1 0 -1.562692 0.598264 -1.974455 11 1 0 -2.930203 0.101340 -0.858932 12 1 0 1.562692 -0.598264 1.974455 13 1 0 -0.150184 -2.360926 -0.984813 14 1 0 -0.470045 -1.922559 0.745350 15 1 0 0.470045 1.922559 -0.745350 16 1 0 0.150184 2.360926 0.984813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7276751 2.1495586 1.6446429 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18660 -11.18660 -11.17001 -11.16990 -11.16301 Alpha occ. eigenvalues -- -11.16299 -1.06564 -1.05474 -0.91318 -0.90348 Alpha occ. eigenvalues -- -0.75205 -0.74958 -0.64785 -0.64744 -0.60198 Alpha occ. eigenvalues -- -0.59901 -0.53396 -0.53391 -0.50142 -0.49480 Alpha occ. eigenvalues -- -0.43455 -0.36185 -0.19821 Alpha virt. eigenvalues -- 0.01833 0.23108 0.24681 0.28491 0.29036 Alpha virt. eigenvalues -- 0.31636 0.32799 0.33138 0.34963 0.37947 Alpha virt. eigenvalues -- 0.38280 0.39391 0.41180 0.53781 0.53999 Alpha virt. eigenvalues -- 0.59956 0.60207 0.85832 0.86483 0.89552 Alpha virt. eigenvalues -- 0.92599 0.93428 0.96886 1.03799 1.04358 Alpha virt. eigenvalues -- 1.04841 1.08061 1.10199 1.10732 1.12630 Alpha virt. eigenvalues -- 1.13387 1.24643 1.28853 1.30727 1.31766 Alpha virt. eigenvalues -- 1.34708 1.35278 1.37455 1.39153 1.41853 Alpha virt. eigenvalues -- 1.42659 1.53594 1.54768 1.59745 1.70095 Alpha virt. eigenvalues -- 1.72316 1.78933 1.82698 1.94340 2.11650 Alpha virt. eigenvalues -- 2.18464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.438115 -0.086697 0.044859 -0.000546 -0.000837 2 C 0.438115 5.192791 0.436876 -0.008008 -0.008255 -0.000546 3 C -0.086697 0.436876 5.295452 -0.016263 -0.008008 0.044859 4 C 0.044859 -0.008008 -0.016263 5.295452 0.436876 -0.086697 5 C -0.000546 -0.008255 -0.008008 0.436876 5.192791 0.438115 6 C -0.000837 -0.000546 0.044859 -0.086697 0.438115 5.268918 7 H 0.389386 -0.049501 0.002253 0.000480 0.000004 -0.000002 8 H -0.043838 0.402122 -0.038851 0.000302 0.000066 -0.000039 9 H -0.000039 0.000066 0.000302 -0.038851 0.402122 -0.043838 10 H 0.000001 0.000047 0.000100 0.001379 -0.045903 0.389859 11 H -0.000002 0.000004 0.000480 0.002253 -0.049501 0.389386 12 H 0.389859 -0.045903 0.001379 0.000100 0.000047 0.000001 13 H 0.002087 -0.047499 0.392843 0.000016 -0.000055 -0.000038 14 H 0.000978 -0.050933 0.394961 0.000147 0.000196 -0.000218 15 H -0.000218 0.000196 0.000147 0.394961 -0.050933 0.000978 16 H -0.000038 -0.000055 0.000016 0.392843 -0.047499 0.002087 7 8 9 10 11 12 1 C 0.389386 -0.043838 -0.000039 0.000001 -0.000002 0.389859 2 C -0.049501 0.402122 0.000066 0.000047 0.000004 -0.045903 3 C 0.002253 -0.038851 0.000302 0.000100 0.000480 0.001379 4 C 0.000480 0.000302 -0.038851 0.001379 0.002253 0.000100 5 C 0.000004 0.000066 0.402122 -0.045903 -0.049501 0.000047 6 C -0.000002 -0.000039 -0.043838 0.389859 0.389386 0.000001 7 H 0.458010 -0.001628 0.000000 0.000000 0.000000 -0.020761 8 H -0.001628 0.458763 0.000003 0.000019 0.000000 0.001932 9 H 0.000000 0.000003 0.458763 0.001932 -0.001628 0.000019 10 H 0.000000 0.000019 0.001932 0.448027 -0.020761 0.000000 11 H 0.000000 0.000000 -0.001628 -0.020761 0.458010 0.000000 12 H -0.020761 0.001932 0.000019 0.000000 0.000000 0.448027 13 H -0.000050 -0.001778 -0.000001 0.000040 -0.000002 0.000000 14 H 0.000010 0.002027 0.000144 0.000004 0.000001 0.001335 15 H 0.000001 0.000144 0.002027 0.001335 0.000010 0.000004 16 H -0.000002 -0.000001 -0.001778 0.000000 -0.000050 0.000040 13 14 15 16 1 C 0.002087 0.000978 -0.000218 -0.000038 2 C -0.047499 -0.050933 0.000196 -0.000055 3 C 0.392843 0.394961 0.000147 0.000016 4 C 0.000016 0.000147 0.394961 0.392843 5 C -0.000055 0.000196 -0.050933 -0.047499 6 C -0.000038 -0.000218 0.000978 0.002087 7 H -0.000050 0.000010 0.000001 -0.000002 8 H -0.001778 0.002027 0.000144 -0.000001 9 H -0.000001 0.000144 0.002027 -0.001778 10 H 0.000040 0.000004 0.001335 0.000000 11 H -0.000002 0.000001 0.000010 -0.000050 12 H 0.000000 0.001335 0.000004 0.000040 13 H 0.468151 -0.023794 0.000000 0.000000 14 H -0.023794 0.470343 0.000002 0.000000 15 H 0.000000 0.000002 0.470343 -0.023794 16 H 0.000000 0.000000 -0.023794 0.468151 Mulliken atomic charges: 1 1 C -0.401989 2 C -0.259517 3 C -0.419849 4 C -0.419849 5 C -0.259517 6 C -0.401989 7 H 0.221801 8 H 0.220759 9 H 0.220759 10 H 0.223921 11 H 0.221801 12 H 0.223921 13 H 0.210079 14 H 0.204796 15 H 0.204796 16 H 0.210079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043732 2 C -0.038758 3 C -0.004974 4 C -0.004974 5 C -0.038758 6 C 0.043732 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 777.7844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9461 YY= -42.2878 ZZ= -35.4009 XY= 2.8481 XZ= 0.0707 YZ= 0.6500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9322 YY= -4.4095 ZZ= 2.4773 XY= 2.8481 XZ= 0.0707 YZ= 0.6500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.1958 YYYY= -436.1101 ZZZZ= -146.2105 XXXY= 102.8818 XXXZ= -64.5452 YYYX= 114.2266 YYYZ= 14.5265 ZZZX= -66.1503 ZZZY= 0.5399 XXYY= -173.6526 XXZZ= -104.7496 YYZZ= -91.0817 XXYZ= 3.9472 YYXZ= -28.8529 ZZXY= 28.5141 N-N= 2.085180773275D+02 E-N=-9.548250322188D+02 KE= 2.308075971480D+02 Symmetry AG KE= 1.142015832467D+02 Symmetry AU KE= 1.166060139013D+02 I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Mon Mar 21 18:32:09 2011. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1