Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48471/Gau-23617.inp -scrdir=/home/scan-user-1/run/48471/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23618. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevB.01 12-Aug-2010 7-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.258292.cx1b/rwf ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=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; -------------------------------------------------------------- DFT B3LYP 6-31G (d) QST2 FREQ OPT Boat After altering geometry -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51136 -0.88687 -2.84766 C 0.31958 -1.14317 -1.55313 C -0.45511 -0.27405 -0.60073 C 0.66369 0.08311 0.40797 C 1.8159 -0.66549 -0.20406 C 2.94099 -0.11125 -0.65713 H 1.08817 -1.55193 -3.48501 H 0.76031 -2.04393 -1.1212 H 1.68989 -1.74718 -0.28311 H 3.11142 0.9624 -0.60168 H 3.73728 -0.70624 -1.0966 H 0.09356 -0.001 -3.32256 H -1.28237 -0.80765 -0.11052 H -0.89286 0.60927 -1.08411 H 0.84384 1.16368 0.48168 H 0.41679 -0.26522 1.42143 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.75039 0.04639 0.55547 C -3.59818 -0.70221 -0.05656 C -2.4731 -0.14797 -0.50963 C -4.90272 -0.92359 -2.70016 C -5.0945 -1.17989 -1.40563 C -5.86919 -0.31077 -0.45323 H -4.99729 -0.30194 1.56893 H -3.7242 -1.7839 -0.13561 H -4.65377 -2.08065 -0.97371 H -6.30694 0.57255 -0.93661 H -6.69645 -0.84437 0.03698 H -4.57024 1.12696 0.62918 H -1.6768 -0.74296 -0.9491 H -2.30266 0.92568 -0.45419 H -5.32052 -0.03772 -3.17506 H -4.32591 -1.58864 -3.33751 Iteration 1 RMS(Cart)= 0.09336748 RMS(Int)= 0.24251262 Iteration 2 RMS(Cart)= 0.05380065 RMS(Int)= 0.17970221 Iteration 3 RMS(Cart)= 0.05562966 RMS(Int)= 0.12664327 Iteration 4 RMS(Cart)= 0.06142527 RMS(Int)= 0.08204485 Iteration 5 RMS(Cart)= 0.05324959 RMS(Int)= 0.04467274 Iteration 6 RMS(Cart)= 0.04580844 RMS(Int)= 0.01928532 Iteration 7 RMS(Cart)= 0.00973926 RMS(Int)= 0.01787397 Iteration 8 RMS(Cart)= 0.00007198 RMS(Int)= 0.01787388 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01787388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4551 1.5481 3.362 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4551 3.362 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8687 121.8701 112.9112 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3393 121.6516 113.0432 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0755 116.4778 106.6601 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2399 125.2867 125.2867 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3779 118.9815 115.7271 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3779 115.7271 118.9815 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7102 100.0 61.0378 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8687 112.9112 121.8701 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3393 113.0432 121.6516 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7808 111.4155 98.0317 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0409 112.9151 111.956 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0755 106.6601 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7102 100.0 61.0378 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0409 112.9151 111.956 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7808 111.4155 98.0317 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3393 113.0432 121.6516 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8687 112.9112 121.8701 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0755 106.6601 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2399 125.2867 125.2867 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3779 115.7271 118.9815 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3779 118.9815 115.7271 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3393 121.6516 113.0432 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8687 121.8701 112.9112 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0755 116.4778 106.6601 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7102 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7807 98.0317 111.4155 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0409 111.956 112.9151 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7102 61.0378 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0409 111.956 112.9151 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7807 98.0317 111.4155 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0192 179.564 -122.9796 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7605 0.3843 57.8168 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7259 -0.714 -1.7805 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0537 -179.8938 179.016 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4111 -118.5281 -98.5416 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0192 122.9796 -179.564 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7259 1.7805 0.714 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8092 60.6754 80.6381 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7605 -57.8168 -0.3843 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0537 -179.016 179.8938 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9963 120.4014 115.0587 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6817 -119.5895 -122.0966 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6817 119.5895 122.0966 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.322 -120.009 -122.8446 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9963 -120.4014 -115.0587 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.322 120.009 122.8446 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4111 118.5281 98.5416 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8092 -60.6754 -80.6381 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7259 -1.7805 -0.714 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0537 179.016 -179.8938 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0192 -122.9796 179.564 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7605 57.8168 0.3843 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7259 0.714 1.7805 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0192 -179.564 122.9796 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0537 179.8938 -179.016 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7605 -0.3843 -57.8168 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4111 98.5416 118.5281 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8092 -80.6381 -60.6754 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9963 -115.0587 -120.4014 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6817 122.0966 119.5895 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6817 -122.0966 -119.5895 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.322 122.8446 120.009 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9963 115.0587 120.4014 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.322 -122.8446 -120.009 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4111 -98.5416 -118.5281 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8092 80.6381 60.6754 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.921128 -0.723610 -2.663982 2 6 0 0.276889 -1.111127 -1.460682 3 6 0 -0.806280 -0.424191 -0.854046 4 6 0 0.967933 0.142198 0.745569 5 6 0 1.720058 -0.650418 -0.159533 6 6 0 2.695341 -0.157221 -1.064367 7 1 0 1.386216 -1.467770 -3.316046 8 1 0 0.652615 -2.002687 -0.954597 9 1 0 1.524029 -1.724502 -0.168938 10 1 0 2.928177 0.910912 -1.071161 11 1 0 3.536837 -0.781219 -1.377065 12 1 0 0.561002 0.155229 -3.205386 13 1 0 -1.541724 -0.960258 -0.248221 14 1 0 -1.217923 0.463577 -1.341472 15 1 0 1.149252 1.219261 0.792754 16 1 0 0.608897 -0.273707 1.690760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418853 0.000000 3 C 2.519813 1.418853 0.000000 4 C 3.518076 2.629812 2.455076 0.000000 5 C 2.629812 1.996992 2.629812 1.418853 0.000000 6 C 2.455076 2.629812 3.518076 2.519813 1.418853 7 H 1.093283 2.190930 3.457968 4.389041 3.277665 8 H 2.151775 1.091866 2.151775 2.755090 1.897417 9 H 2.755090 1.897417 2.755090 2.151775 1.091866 10 H 3.039242 3.357037 3.971878 2.781005 2.174481 11 H 2.915717 3.277665 4.389041 3.457968 2.190930 12 H 1.093237 2.174481 2.781005 3.971878 3.357037 13 H 3.457968 2.190930 1.093283 2.915717 3.277665 14 H 2.781005 2.174481 1.093237 3.039242 3.357037 15 H 3.971878 3.357037 3.039242 1.093237 2.174481 16 H 4.389041 3.277665 2.915717 1.093283 2.190930 6 7 8 9 10 6 C 0.000000 7 H 2.915717 0.000000 8 H 2.755090 2.529970 0.000000 9 H 2.151775 3.160569 1.205823 0.000000 10 H 1.093237 3.615976 3.698761 3.119463 0.000000 11 H 1.093283 2.975931 3.160569 2.529970 1.824103 12 H 3.039242 1.824103 3.119463 3.698761 3.275591 13 H 4.389041 4.271060 2.529970 3.160569 4.915132 14 H 3.971878 3.796128 3.119463 3.698761 4.178914 15 H 2.781005 4.915132 3.698761 3.119463 2.594962 16 H 3.457968 5.205585 3.160569 2.529970 3.796128 11 12 13 14 15 11 H 0.000000 12 H 3.615976 0.000000 13 H 5.205585 3.796128 0.000000 14 H 4.915132 2.594962 1.824103 0.000000 15 H 3.796128 4.178914 3.615976 3.275591 0.000000 16 H 4.271060 4.915132 2.975932 3.615976 1.824103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259907 1.227538 0.194374 2 6 0 0.000000 0.998496 -0.416624 3 6 0 -1.259907 1.227538 0.194374 4 6 0 -1.259907 -1.227538 0.194374 5 6 0 0.000000 -0.998496 -0.416624 6 6 0 1.259907 -1.227538 0.194374 7 1 0 2.135530 1.487966 -0.406234 8 1 0 0.000000 0.602912 -1.434310 9 1 0 0.000000 -0.602912 -1.434310 10 1 0 1.297481 -1.637795 1.207016 11 1 0 2.135530 -1.487966 -0.406234 12 1 0 1.297481 1.637795 1.207016 13 1 0 -2.135530 1.487966 -0.406234 14 1 0 -1.297481 1.637795 1.207016 15 1 0 -1.297481 -1.637795 1.207016 16 1 0 -2.135530 -1.487966 -0.406234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2818636 3.7886945 2.3172640 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4814863568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.396008838 A.U. after 12 cycles Convg = 0.4008D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19074 -10.19071 -10.18443 -10.18442 -10.18441 Alpha occ. eigenvalues -- -10.18440 -0.82145 -0.74084 -0.67583 -0.64108 Alpha occ. eigenvalues -- -0.61099 -0.51407 -0.48399 -0.43749 -0.43275 Alpha occ. eigenvalues -- -0.40340 -0.38888 -0.38175 -0.36188 -0.35184 Alpha occ. eigenvalues -- -0.30482 -0.20103 -0.17787 Alpha virt. eigenvalues -- -0.03699 -0.03131 0.07116 0.12025 0.12661 Alpha virt. eigenvalues -- 0.13935 0.16831 0.16855 0.17500 0.17787 Alpha virt. eigenvalues -- 0.18234 0.21026 0.28024 0.28737 0.33561 Alpha virt. eigenvalues -- 0.36277 0.40262 0.46580 0.47205 0.53084 Alpha virt. eigenvalues -- 0.54644 0.56530 0.58950 0.60827 0.62037 Alpha virt. eigenvalues -- 0.62448 0.63664 0.64437 0.71480 0.78877 Alpha virt. eigenvalues -- 0.79049 0.79373 0.79404 0.84698 0.85707 Alpha virt. eigenvalues -- 0.86334 0.87419 0.88703 0.92113 0.92464 Alpha virt. eigenvalues -- 0.93340 0.96764 0.98495 1.00085 1.12671 Alpha virt. eigenvalues -- 1.17702 1.22946 1.26454 1.26575 1.35566 Alpha virt. eigenvalues -- 1.36952 1.45718 1.57656 1.60415 1.74244 Alpha virt. eigenvalues -- 1.75101 1.77720 1.84290 1.85184 1.90846 Alpha virt. eigenvalues -- 1.94946 1.95410 1.97118 1.99380 2.04792 Alpha virt. eigenvalues -- 2.09850 2.14247 2.16886 2.27123 2.28853 Alpha virt. eigenvalues -- 2.29352 2.36867 2.36922 2.41354 2.50330 Alpha virt. eigenvalues -- 2.55319 2.55459 2.75978 2.76762 2.81581 Alpha virt. eigenvalues -- 2.87560 4.14956 4.22075 4.25545 4.33559 Alpha virt. eigenvalues -- 4.43012 4.68436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136168 0.586051 -0.037848 -0.005225 -0.049374 0.020236 2 C 0.586051 4.994445 0.586051 -0.049374 -0.212715 -0.049374 3 C -0.037848 0.586051 5.136168 0.020236 -0.049374 -0.005225 4 C -0.005225 -0.049374 0.020236 5.136168 0.586051 -0.037848 5 C -0.049374 -0.212715 -0.049374 0.586051 4.994445 0.586051 6 C 0.020236 -0.049374 -0.005225 -0.037848 0.586051 5.136168 7 H 0.365642 -0.026722 0.003976 -0.000034 -0.000176 0.000338 8 H -0.058443 0.414570 -0.058443 0.003142 -0.070777 0.003142 9 H 0.003142 -0.070777 0.003142 -0.058443 0.414570 -0.058443 10 H 0.000419 0.000233 0.000489 -0.008979 -0.034434 0.369103 11 H 0.000338 -0.000176 -0.000034 0.003976 -0.026722 0.365642 12 H 0.369103 -0.034434 -0.008979 0.000489 0.000233 0.000419 13 H 0.003976 -0.026722 0.365642 0.000338 -0.000176 -0.000034 14 H -0.008979 -0.034434 0.369103 0.000419 0.000233 0.000489 15 H 0.000489 0.000233 0.000419 0.369103 -0.034434 -0.008979 16 H -0.000034 -0.000176 0.000338 0.365642 -0.026722 0.003976 7 8 9 10 11 12 1 C 0.365642 -0.058443 0.003142 0.000419 0.000338 0.369103 2 C -0.026722 0.414570 -0.070777 0.000233 -0.000176 -0.034434 3 C 0.003976 -0.058443 0.003142 0.000489 -0.000034 -0.008979 4 C -0.000034 0.003142 -0.058443 -0.008979 0.003976 0.000489 5 C -0.000176 -0.070777 0.414570 -0.034434 -0.026722 0.000233 6 C 0.000338 0.003142 -0.058443 0.369103 0.365642 0.000419 7 H 0.557758 -0.005857 0.000815 0.000254 -0.000892 -0.043125 8 H -0.005857 0.679880 -0.059904 -0.000442 0.000815 0.005641 9 H 0.000815 -0.059904 0.679880 0.005641 -0.005857 -0.000442 10 H 0.000254 -0.000442 0.005641 0.563687 -0.043125 -0.000820 11 H -0.000892 0.000815 -0.005857 -0.043125 0.557758 0.000254 12 H -0.043125 0.005641 -0.000442 -0.000820 0.000254 0.563687 13 H -0.000195 -0.005857 0.000815 0.000004 -0.000001 -0.000005 14 H -0.000005 0.005641 -0.000442 -0.000072 0.000004 0.005523 15 H 0.000004 -0.000442 0.005641 0.005523 -0.000005 -0.000072 16 H -0.000001 0.000815 -0.005857 -0.000005 -0.000195 0.000004 13 14 15 16 1 C 0.003976 -0.008979 0.000489 -0.000034 2 C -0.026722 -0.034434 0.000233 -0.000176 3 C 0.365642 0.369103 0.000419 0.000338 4 C 0.000338 0.000419 0.369103 0.365642 5 C -0.000176 0.000233 -0.034434 -0.026722 6 C -0.000034 0.000489 -0.008979 0.003976 7 H -0.000195 -0.000005 0.000004 -0.000001 8 H -0.005857 0.005641 -0.000442 0.000815 9 H 0.000815 -0.000442 0.005641 -0.005857 10 H 0.000004 -0.000072 0.005523 -0.000005 11 H -0.000001 0.000004 -0.000005 -0.000195 12 H -0.000005 0.005523 -0.000072 0.000004 13 H 0.557758 -0.043125 0.000254 -0.000892 14 H -0.043125 0.563687 -0.000820 0.000254 15 H 0.000254 -0.000820 0.563687 -0.043125 16 H -0.000892 0.000254 -0.043125 0.557758 Mulliken atomic charges: 1 1 C -0.325662 2 C -0.076681 3 C -0.325662 4 C -0.325662 5 C -0.076681 6 C -0.325662 7 H 0.148218 8 H 0.146519 9 H 0.146519 10 H 0.142524 11 H 0.148218 12 H 0.142524 13 H 0.148218 14 H 0.142524 15 H 0.142524 16 H 0.148218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034919 2 C 0.069839 3 C -0.034919 4 C -0.034919 5 C 0.069839 6 C -0.034919 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 603.0405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4780 Tot= 0.4780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7691 YY= -41.3162 ZZ= -36.0543 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2774 YY= -3.2697 ZZ= 1.9922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1316 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5325 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8970 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4783 YYYY= -412.8752 ZZZZ= -94.6227 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.7347 XXZZ= -72.8099 YYZZ= -76.6307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264814863568D+02 E-N=-9.947897383829D+02 KE= 2.321712730068D+02 Symmetry A1 KE= 7.450139802617D+01 Symmetry A2 KE= 3.969372565871D+01 Symmetry B1 KE= 4.118433341966D+01 Symmetry B2 KE= 7.679181590226D+01 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 -0.028137931 -0.010249641 0.015967728 2 6 -0.096013601 -0.008257985 -0.090269508 3 6 0.012364295 -0.017270061 -0.026469527 4 6 0.030135130 -0.011597002 -0.010447493 5 6 0.092035436 0.051773701 0.079273907 6 6 -0.010367096 -0.004576583 0.031989762 7 1 0.007721540 0.002429978 0.010636498 8 1 -0.045446788 -0.009914513 -0.041734369 9 1 0.044630709 0.018841305 0.039478737 10 1 -0.006021107 -0.002337525 -0.001604400 11 1 -0.011170520 -0.003601014 -0.006396423 12 1 0.002558310 0.000401318 0.006130730 13 1 0.011334832 0.001803671 0.006850578 14 1 0.006256718 -0.000239742 0.002255627 15 1 -0.002322699 -0.002978586 -0.005479503 16 1 -0.007557228 -0.004227321 -0.010182343 ------------------------------------------------------------------- Cartesian Forces: Max 0.096013601 RMS 0.031682209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089503085 RMS 0.029515248 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01780 0.01839 0.01840 0.03200 Eigenvalues --- 0.03253 0.03711 0.03861 0.04987 0.04987 Eigenvalues --- 0.05026 0.05066 0.05114 0.06021 0.07400 Eigenvalues --- 0.07570 0.07668 0.08139 0.08356 0.08820 Eigenvalues --- 0.08820 0.10057 0.10187 0.12547 0.15994 Eigenvalues --- 0.15998 0.17461 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41935 0.426341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D19 D36 1 0.22592 0.22592 0.22143 0.22143 0.22143 D40 D16 D37 D12 D33 1 0.22143 0.21694 0.21694 0.19866 0.19866 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.05457 0.00000 0.05066 2 R2 0.00409 0.00409 0.00000 0.01780 3 R3 0.00301 0.00301 -0.02984 0.01839 4 R4 -0.05457 -0.05457 0.00000 0.01840 5 R5 0.00000 0.00000 -0.05638 0.03200 6 R6 0.57845 0.57845 0.00000 0.03253 7 R7 -0.00409 -0.00409 0.00000 0.03711 8 R8 -0.00301 -0.00301 0.06329 0.03861 9 R9 -0.05457 -0.05457 0.00000 0.04987 10 R10 -0.00301 -0.00301 0.00612 0.04987 11 R11 -0.00409 -0.00409 0.00000 0.05026 12 R12 0.05457 0.05457 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05114 14 R14 0.00301 0.00301 0.00000 0.06021 15 R15 0.00409 0.00409 0.00000 0.07400 16 R16 -0.57845 -0.57845 0.00356 0.07570 17 A1 -0.02574 -0.02574 0.00000 0.07668 18 A2 -0.02439 -0.02439 0.00000 0.08139 19 A3 -0.02790 -0.02790 -0.00638 0.08356 20 A4 0.00000 0.00000 0.00000 0.08820 21 A5 -0.00952 -0.00952 0.00000 0.08820 22 A6 0.00952 0.00952 0.00000 0.10057 23 A7 -0.11263 -0.11263 -0.06915 0.10187 24 A8 0.02574 0.02574 0.00000 0.12547 25 A9 0.02439 0.02439 0.00000 0.15994 26 A10 -0.04003 -0.04003 0.00000 0.15998 27 A11 0.00000 0.00000 0.00000 0.17461 28 A12 0.02790 0.02790 0.05552 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 0.00000 0.00000 -0.00199 0.34436 31 A15 -0.04003 -0.04003 -0.00403 0.34436 32 A16 0.02439 0.02439 -0.00142 0.34436 33 A17 0.02574 0.02574 0.00000 0.34440 34 A18 0.02790 0.02790 -0.00058 0.34441 35 A19 0.00000 0.00000 -0.00298 0.34441 36 A20 0.00952 0.00952 -0.00185 0.34441 37 A21 -0.00952 -0.00952 -0.01850 0.34598 38 A22 -0.02439 -0.02439 -0.00437 0.34598 39 A23 -0.02574 -0.02574 0.00000 0.38202 40 A24 -0.02790 -0.02790 0.00000 0.40613 41 A25 0.11263 0.11263 0.00000 0.41935 42 A26 0.04003 0.04003 -0.05234 0.42634 43 A27 0.00000 0.00000 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00000 0.00000 0.000001000.00000 46 A30 0.04003 0.04003 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16842 0.16842 0.000001000.00000 49 D3 -0.00455 -0.00455 0.000001000.00000 50 D4 -0.00462 -0.00462 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00455 -0.00455 0.000001000.00000 54 D8 0.05528 0.05528 0.000001000.00000 55 D9 0.16842 0.16842 0.000001000.00000 56 D10 -0.00462 -0.00462 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01552 -0.01552 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00835 -0.00835 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01552 0.01552 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00835 0.00835 0.000001000.00000 66 D20 -0.05535 -0.05535 0.000001000.00000 67 D21 -0.05528 -0.05528 0.000001000.00000 68 D22 0.00455 0.00455 0.000001000.00000 69 D23 0.00462 0.00462 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16842 -0.16842 0.000001000.00000 72 D26 0.00455 0.00455 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00462 0.00462 0.000001000.00000 75 D29 -0.16842 -0.16842 0.000001000.00000 76 D30 0.05535 0.05535 0.000001000.00000 77 D31 0.05528 0.05528 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01552 -0.01552 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00835 -0.00835 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01552 0.01552 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00835 0.00835 0.000001000.00000 87 D41 -0.05535 -0.05535 0.000001000.00000 88 D42 -0.05528 -0.05528 0.000001000.00000 RFO step: Lambda0=5.065897427D-02 Lambda=-1.00290832D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.07253867 RMS(Int)= 0.00228121 Iteration 2 RMS(Cart)= 0.00300030 RMS(Int)= 0.00046077 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00046074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046074 ClnCor: largest displacement from symmetrization is 3.74D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68124 -0.05234 0.00000 -0.02924 -0.02602 2.65522 R2 2.06601 -0.00471 0.00000 -0.00301 -0.00301 2.06300 R3 2.06592 -0.00356 0.00000 -0.00227 -0.00227 2.06365 R4 2.68124 -0.05234 0.00000 -0.02238 -0.02602 2.65522 R5 2.06333 -0.02689 0.00000 -0.01565 -0.01565 2.04768 R6 4.63942 0.08950 0.00000 0.13096 0.20380 4.84322 R7 2.06601 -0.00471 0.00000 -0.00250 -0.00301 2.06300 R8 2.06592 -0.00356 0.00000 -0.00189 -0.00227 2.06365 R9 2.68124 -0.05234 0.00000 -0.02238 -0.02602 2.65522 R10 2.06592 -0.00356 0.00000 -0.00189 -0.00227 2.06365 R11 2.06601 -0.00471 0.00000 -0.00250 -0.00301 2.06300 R12 2.68124 -0.05234 0.00000 -0.02924 -0.02602 2.65522 R13 2.06333 -0.02689 0.00000 -0.01565 -0.01565 2.04768 R14 2.06592 -0.00356 0.00000 -0.00227 -0.00227 2.06365 R15 2.06601 -0.00471 0.00000 -0.00301 -0.00301 2.06300 R16 4.63942 0.08950 0.00000 0.20372 0.20380 4.84322 A1 2.10956 -0.00495 0.00000 -0.00413 -0.00407 2.10548 A2 2.08286 -0.00802 0.00000 -0.00688 -0.00658 2.07628 A3 1.97354 0.00989 0.00000 0.00932 0.00906 1.98260 A4 2.18585 0.05167 0.00000 0.03484 0.03262 2.21847 A5 2.04863 -0.02594 0.00000 -0.01698 -0.01640 2.03223 A6 2.04863 -0.02594 0.00000 -0.01818 -0.01640 2.03223 A7 1.40866 0.03777 0.00000 0.05831 0.04347 1.45213 A8 2.10956 -0.00495 0.00000 -0.00737 -0.00407 2.10548 A9 2.08286 -0.00802 0.00000 -0.00995 -0.00658 2.07628 A10 1.81132 0.01131 0.00000 0.01619 0.01153 1.82284 A11 1.95548 -0.04511 0.00000 -0.05357 -0.05344 1.90204 A12 1.97354 0.00989 0.00000 0.00582 0.00906 1.98260 A13 1.40866 0.03777 0.00000 0.05831 0.04347 1.45213 A14 1.95548 -0.04511 0.00000 -0.05357 -0.05344 1.90204 A15 1.81132 0.01131 0.00000 0.01619 0.01153 1.82284 A16 2.08286 -0.00802 0.00000 -0.00995 -0.00658 2.07628 A17 2.10956 -0.00495 0.00000 -0.00737 -0.00407 2.10548 A18 1.97354 0.00989 0.00000 0.00582 0.00906 1.98260 A19 2.18585 0.05167 0.00000 0.03484 0.03262 2.21847 A20 2.04863 -0.02594 0.00000 -0.01818 -0.01640 2.03223 A21 2.04863 -0.02594 0.00000 -0.01698 -0.01640 2.03223 A22 2.08286 -0.00802 0.00000 -0.00688 -0.00658 2.07628 A23 2.10956 -0.00495 0.00000 -0.00413 -0.00407 2.10548 A24 1.97354 0.00989 0.00000 0.00932 0.00906 1.98260 A25 1.40866 0.03777 0.00000 0.04415 0.04347 1.45213 A26 1.81132 0.01131 0.00000 0.01116 0.01153 1.82284 A27 1.95548 -0.04511 0.00000 -0.05357 -0.05344 1.90204 A28 1.40866 0.03777 0.00000 0.04415 0.04347 1.45213 A29 1.95548 -0.04511 0.00000 -0.05357 -0.05344 1.90204 A30 1.81132 0.01131 0.00000 0.01116 0.01153 1.82284 D1 -2.63578 -0.02258 0.00000 -0.05759 -0.04063 -2.67641 D2 0.51942 -0.00432 0.00000 -0.02917 -0.02910 0.49032 D3 -0.03012 -0.02618 0.00000 -0.05841 -0.04129 -0.07141 D4 3.12508 -0.00792 0.00000 -0.03000 -0.02976 3.09532 D5 -1.89213 0.05786 0.00000 0.08936 0.07928 -1.81285 D6 2.63578 0.02258 0.00000 0.03639 0.04063 2.67641 D7 0.03012 0.02618 0.00000 0.05898 0.04129 0.07141 D8 1.23585 0.03959 0.00000 0.06096 0.06776 1.30361 D9 -0.51942 0.00432 0.00000 0.00799 0.02910 -0.49032 D10 -3.12508 0.00792 0.00000 0.03058 0.02976 -3.09532 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05942 0.00402 0.00000 0.00933 0.00599 2.06541 D13 -2.08884 -0.00150 0.00000 -0.00264 -0.00466 -2.09350 D14 2.08884 0.00150 0.00000 0.00264 0.00466 2.09350 D15 -2.13492 0.00552 0.00000 0.01197 0.01065 -2.12428 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05942 -0.00402 0.00000 -0.00933 -0.00599 -2.06541 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13492 -0.00552 0.00000 -0.01197 -0.01065 2.12428 D20 1.89213 -0.05786 0.00000 -0.08936 -0.07928 1.81285 D21 -1.23585 -0.03959 0.00000 -0.06096 -0.06776 -1.30361 D22 -0.03012 -0.02618 0.00000 -0.05898 -0.04129 -0.07141 D23 3.12508 -0.00792 0.00000 -0.03058 -0.02976 3.09532 D24 -2.63578 -0.02258 0.00000 -0.03639 -0.04063 -2.67641 D25 0.51942 -0.00432 0.00000 -0.00799 -0.02910 0.49032 D26 0.03012 0.02618 0.00000 0.05841 0.04129 0.07141 D27 2.63578 0.02258 0.00000 0.05759 0.04063 2.67641 D28 -3.12508 0.00792 0.00000 0.03000 0.02976 -3.09532 D29 -0.51942 0.00432 0.00000 0.02917 0.02910 -0.49032 D30 1.89213 -0.05786 0.00000 -0.09633 -0.07928 1.81285 D31 -1.23585 -0.03959 0.00000 -0.06791 -0.06776 -1.30361 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05942 -0.00402 0.00000 -0.00737 -0.00599 -2.06541 D34 2.08884 0.00150 0.00000 0.00354 0.00466 2.09350 D35 -2.08884 -0.00150 0.00000 -0.00354 -0.00466 -2.09350 D36 2.13492 -0.00552 0.00000 -0.01092 -0.01065 2.12428 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05942 0.00402 0.00000 0.00737 0.00599 2.06541 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13492 0.00552 0.00000 0.01092 0.01065 -2.12428 D41 -1.89213 0.05786 0.00000 0.09633 0.07928 -1.81285 D42 1.23585 0.03959 0.00000 0.06791 0.06776 1.30361 Item Value Threshold Converged? Maximum Force 0.089503 0.000450 NO RMS Force 0.029515 0.000300 NO Maximum Displacement 0.277143 0.001800 NO RMS Displacement 0.075033 0.001200 NO Predicted change in Energy=-9.902830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881389 -0.741305 -2.696400 2 6 0 0.192423 -1.136011 -1.537180 3 6 0 -0.843476 -0.442327 -0.889128 4 6 0 1.008673 0.148943 0.780754 5 6 0 1.804155 -0.621491 -0.084057 6 6 0 2.733538 -0.150035 -1.026518 7 1 0 1.335171 -1.485041 -3.354219 8 1 0 0.509149 -2.066450 -1.080973 9 1 0 1.670687 -1.695648 -0.033741 10 1 0 2.932743 0.922243 -1.082052 11 1 0 3.580815 -0.768154 -1.329566 12 1 0 0.567277 0.167105 -3.214736 13 1 0 -1.585198 -0.978841 -0.294326 14 1 0 -1.224819 0.477737 -1.337021 15 1 0 1.140647 1.232874 0.795663 16 1 0 0.660446 -0.261954 1.730327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405082 0.000000 3 C 2.516104 1.405082 0.000000 4 C 3.591565 2.773118 2.562920 0.000000 5 C 2.773118 2.230241 2.773118 1.405082 0.000000 6 C 2.562920 2.773118 3.591565 2.516104 1.405082 7 H 1.091691 2.174701 3.451149 4.458083 3.414619 8 H 2.122304 1.083586 2.122304 2.936582 2.181465 9 H 2.936582 2.181465 2.936582 2.122304 1.083586 10 H 3.095410 3.457297 4.019838 2.787487 2.157039 11 H 3.025865 3.414619 4.458083 3.451149 2.174701 12 H 1.092038 2.157039 2.787487 4.019838 3.457297 13 H 3.451149 2.174701 1.091691 3.025865 3.414619 14 H 2.787487 2.157039 1.092038 3.095410 3.457297 15 H 4.019838 3.457297 3.095410 1.092038 2.157039 16 H 4.458083 3.414619 3.025865 1.091691 2.174701 6 7 8 9 10 6 C 0.000000 7 H 3.025865 0.000000 8 H 2.936582 2.487569 0.000000 9 H 2.122304 3.344025 1.607283 0.000000 10 H 1.092038 3.675594 3.847869 3.089513 0.000000 11 H 1.091691 3.107421 3.344025 2.487569 1.827212 12 H 3.095410 1.827212 3.089513 3.847869 3.273225 13 H 4.458083 4.260017 2.487569 3.344025 4.964516 14 H 4.019838 3.804620 3.089513 3.847869 4.189023 15 H 2.787487 4.964516 3.847869 3.089513 2.614175 16 H 3.451149 5.272932 3.344025 2.487569 3.804620 11 12 13 14 15 11 H 0.000000 12 H 3.675594 0.000000 13 H 5.272932 3.804620 0.000000 14 H 4.964516 2.614175 1.827212 0.000000 15 H 3.804620 4.189023 3.675594 3.273225 0.000000 16 H 4.260017 4.964516 3.107421 3.675594 1.827212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258052 1.281460 0.191003 2 6 0 0.000000 1.115121 -0.412232 3 6 0 -1.258052 1.281460 0.191003 4 6 0 -1.258052 -1.281460 0.191003 5 6 0 0.000000 -1.115121 -0.412232 6 6 0 1.258052 -1.281460 0.191003 7 1 0 2.130008 1.553711 -0.406792 8 1 0 0.000000 0.803642 -1.450085 9 1 0 0.000000 -0.803642 -1.450085 10 1 0 1.307087 -1.636613 1.222512 11 1 0 2.130008 -1.553711 -0.406792 12 1 0 1.307087 1.636613 1.222512 13 1 0 -2.130008 1.553711 -0.406792 14 1 0 -1.307087 1.636613 1.222512 15 1 0 -1.307087 -1.636613 1.222512 16 1 0 -2.130008 -1.553711 -0.406792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2863273 3.4319697 2.1817030 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4154455086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.466338185 A.U. after 12 cycles Convg = 0.7941D-08 -V/T = 2.0103 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 -0.019169416 -0.002485810 0.012725004 2 6 -0.053008878 -0.003186883 -0.050064603 3 6 0.010974678 -0.007710811 -0.018859251 4 6 0.019842774 -0.004879812 -0.010863850 5 6 0.050568743 0.029878637 0.043320100 6 6 -0.010301320 0.000345190 0.020720404 7 1 0.007768321 0.002066434 0.009595526 8 1 -0.014973489 -0.007431945 -0.013061266 9 1 0.015444607 0.002278552 0.014363431 10 1 -0.004243961 -0.001733364 -0.002331297 11 1 -0.010071078 -0.003628512 -0.006488325 12 1 0.002962293 0.000567119 0.004165801 13 1 0.010253258 0.001635710 0.006991869 14 1 0.004372931 0.000322607 0.002687768 15 1 -0.002833323 -0.001977875 -0.003809329 16 1 -0.007586141 -0.004059237 -0.009091982 ------------------------------------------------------------------- Cartesian Forces: Max 0.053008878 RMS 0.017337368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035161421 RMS 0.013103830 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 --- 0.00672 0.01808 0.01841 0.02036 0.03179 Eigenvalues --- 0.03417 0.04069 0.05079 0.05168 0.05277 Eigenvalues --- 0.05284 0.05391 0.06045 0.06840 0.07343 Eigenvalues --- 0.07760 0.07803 0.07967 0.08378 0.08456 Eigenvalues --- 0.08563 0.10185 0.12252 0.15991 0.15995 Eigenvalues --- 0.16568 0.17655 0.32133 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38559 0.39783 0.40777 Eigenvalues --- 0.42042 0.503231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D15 1 0.22524 0.22524 0.22122 0.22122 0.22122 D40 D16 D37 D33 D17 1 0.22122 0.21720 0.21720 0.20322 0.20322 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05461 0.05461 0.00000 0.05079 2 R2 0.00409 0.00409 0.00000 0.01808 3 R3 0.00301 0.00301 0.00000 0.01841 4 R4 -0.05461 -0.05461 0.00301 0.02036 5 R5 0.00000 0.00000 0.00000 0.03179 6 R6 0.57956 0.57956 -0.00684 0.03417 7 R7 -0.00409 -0.00409 0.00000 0.04069 8 R8 -0.00301 -0.00301 0.00000 0.00672 9 R9 -0.05461 -0.05461 -0.01253 0.05168 10 R10 -0.00301 -0.00301 0.00000 0.05277 11 R11 -0.00409 -0.00409 0.00000 0.05284 12 R12 0.05461 0.05461 0.00000 0.05391 13 R13 0.00000 0.00000 0.00000 0.06045 14 R14 0.00301 0.00301 0.00708 0.06840 15 R15 0.00409 0.00409 0.00000 0.07343 16 R16 -0.57956 -0.57956 -0.00239 0.07760 17 A1 -0.02924 -0.02924 0.00000 0.07803 18 A2 -0.02226 -0.02226 0.00000 0.07967 19 A3 -0.02749 -0.02749 0.00718 0.08378 20 A4 0.00000 0.00000 0.00000 0.08456 21 A5 -0.00946 -0.00946 0.00000 0.08563 22 A6 0.00946 0.00946 0.00000 0.10185 23 A7 -0.11236 -0.11236 0.00000 0.12252 24 A8 0.02924 0.02924 0.00000 0.15991 25 A9 0.02226 0.02226 0.00000 0.15995 26 A10 -0.04190 -0.04190 -0.02011 0.16568 27 A11 0.00058 0.00058 0.00000 0.17655 28 A12 0.02749 0.02749 0.01602 0.32133 29 A13 -0.11236 -0.11236 0.00000 0.34433 30 A14 0.00058 0.00058 -0.00417 0.34435 31 A15 -0.04190 -0.04190 0.00000 0.34436 32 A16 0.02226 0.02226 0.00000 0.34436 33 A17 0.02924 0.02924 0.00000 0.34440 34 A18 0.02749 0.02749 -0.00174 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00946 0.00946 0.00000 0.34441 37 A21 -0.00946 -0.00946 0.00000 0.34598 38 A22 -0.02226 -0.02226 0.00000 0.38559 39 A23 -0.02924 -0.02924 -0.00130 0.39783 40 A24 -0.02749 -0.02749 0.00000 0.40777 41 A25 0.11236 0.11236 0.00000 0.42042 42 A26 0.04190 0.04190 -0.05267 0.50323 43 A27 -0.00058 -0.00058 0.000001000.00000 44 A28 0.11236 0.11236 0.000001000.00000 45 A29 -0.00058 -0.00058 0.000001000.00000 46 A30 0.04190 0.04190 0.000001000.00000 47 D1 0.16780 0.16780 0.000001000.00000 48 D2 0.16768 0.16768 0.000001000.00000 49 D3 -0.00491 -0.00491 0.000001000.00000 50 D4 -0.00503 -0.00503 0.000001000.00000 51 D5 0.05426 0.05426 0.000001000.00000 52 D6 0.16780 0.16780 0.000001000.00000 53 D7 -0.00491 -0.00491 0.000001000.00000 54 D8 0.05414 0.05414 0.000001000.00000 55 D9 0.16768 0.16768 0.000001000.00000 56 D10 -0.00503 -0.00503 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01309 -0.01309 0.000001000.00000 59 D13 -0.00406 -0.00406 0.000001000.00000 60 D14 0.00406 0.00406 0.000001000.00000 61 D15 -0.00902 -0.00902 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01309 0.01309 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00902 0.00902 0.000001000.00000 66 D20 -0.05426 -0.05426 0.000001000.00000 67 D21 -0.05414 -0.05414 0.000001000.00000 68 D22 0.00491 0.00491 0.000001000.00000 69 D23 0.00503 0.00503 0.000001000.00000 70 D24 -0.16780 -0.16780 0.000001000.00000 71 D25 -0.16768 -0.16768 0.000001000.00000 72 D26 0.00491 0.00491 0.000001000.00000 73 D27 -0.16780 -0.16780 0.000001000.00000 74 D28 0.00503 0.00503 0.000001000.00000 75 D29 -0.16768 -0.16768 0.000001000.00000 76 D30 0.05426 0.05426 0.000001000.00000 77 D31 0.05414 0.05414 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01309 -0.01309 0.000001000.00000 80 D34 -0.00406 -0.00406 0.000001000.00000 81 D35 0.00406 0.00406 0.000001000.00000 82 D36 -0.00902 -0.00902 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01309 0.01309 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00902 0.00902 0.000001000.00000 87 D41 -0.05426 -0.05426 0.000001000.00000 88 D42 -0.05414 -0.05414 0.000001000.00000 RFO step: Lambda0=5.079410508D-02 Lambda=-1.33344942D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03595525 RMS(Int)= 0.00122158 Iteration 2 RMS(Cart)= 0.00128254 RMS(Int)= 0.00054619 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00054619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054619 ClnCor: largest displacement from symmetrization is 3.41D-02 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65522 -0.03011 0.00000 -0.02865 -0.02596 2.62926 R2 2.06300 -0.00396 0.00000 -0.00609 -0.00609 2.05691 R3 2.06365 -0.00236 0.00000 -0.00308 -0.00308 2.06057 R4 2.65522 -0.03011 0.00000 -0.02231 -0.02596 2.62926 R5 2.04768 -0.00349 0.00000 0.01272 0.01271 2.06039 R6 4.84322 0.03516 0.00000 0.00194 0.06914 4.91236 R7 2.06300 -0.00396 0.00000 -0.00561 -0.00609 2.05691 R8 2.06365 -0.00236 0.00000 -0.00273 -0.00308 2.06057 R9 2.65522 -0.03011 0.00000 -0.02231 -0.02596 2.62926 R10 2.06365 -0.00236 0.00000 -0.00273 -0.00308 2.06057 R11 2.06300 -0.00396 0.00000 -0.00561 -0.00609 2.05691 R12 2.65522 -0.03011 0.00000 -0.02865 -0.02596 2.62926 R13 2.04768 -0.00349 0.00000 0.01272 0.01271 2.06039 R14 2.06365 -0.00236 0.00000 -0.00308 -0.00308 2.06057 R15 2.06300 -0.00396 0.00000 -0.00609 -0.00609 2.05691 R16 4.84322 0.03516 0.00000 0.06921 0.06914 4.91236 A1 2.10548 -0.00237 0.00000 0.00318 0.00363 2.10911 A2 2.07628 -0.00210 0.00000 0.00682 0.00625 2.08253 A3 1.98260 0.00568 0.00000 0.01674 0.01536 1.99796 A4 2.21847 0.01347 0.00000 -0.02500 -0.02752 2.19095 A5 2.03223 -0.00685 0.00000 0.01223 0.01221 2.04444 A6 2.03223 -0.00685 0.00000 0.01113 0.01221 2.04444 A7 1.45213 0.01495 0.00000 0.03821 0.02648 1.47862 A8 2.10548 -0.00237 0.00000 -0.00022 0.00363 2.10911 A9 2.07628 -0.00210 0.00000 0.00424 0.00625 2.08253 A10 1.82284 0.00209 0.00000 -0.03596 -0.04156 1.78128 A11 1.90204 -0.02035 0.00000 -0.03672 -0.03725 1.86479 A12 1.98260 0.00568 0.00000 0.01355 0.01536 1.99796 A13 1.45213 0.01495 0.00000 0.03821 0.02648 1.47862 A14 1.90204 -0.02035 0.00000 -0.03672 -0.03725 1.86479 A15 1.82284 0.00209 0.00000 -0.03596 -0.04156 1.78128 A16 2.07628 -0.00210 0.00000 0.00424 0.00625 2.08253 A17 2.10548 -0.00237 0.00000 -0.00022 0.00363 2.10911 A18 1.98260 0.00568 0.00000 0.01355 0.01536 1.99796 A19 2.21847 0.01347 0.00000 -0.02500 -0.02752 2.19095 A20 2.03223 -0.00685 0.00000 0.01113 0.01221 2.04444 A21 2.03223 -0.00685 0.00000 0.01223 0.01221 2.04444 A22 2.07628 -0.00210 0.00000 0.00682 0.00625 2.08253 A23 2.10548 -0.00237 0.00000 0.00318 0.00363 2.10911 A24 1.98260 0.00568 0.00000 0.01674 0.01536 1.99796 A25 1.45213 0.01495 0.00000 0.02517 0.02648 1.47862 A26 1.82284 0.00209 0.00000 -0.04083 -0.04156 1.78128 A27 1.90204 -0.02035 0.00000 -0.03665 -0.03725 1.86479 A28 1.45213 0.01495 0.00000 0.02517 0.02648 1.47862 A29 1.90204 -0.02035 0.00000 -0.03665 -0.03725 1.86479 A30 1.82284 0.00209 0.00000 -0.04083 -0.04156 1.78128 D1 -2.67641 -0.01616 0.00000 -0.11025 -0.09425 -2.77067 D2 0.49032 -0.00413 0.00000 -0.02873 -0.02863 0.46168 D3 -0.07141 -0.01194 0.00000 -0.04954 -0.03372 -0.10513 D4 3.09532 0.00008 0.00000 0.03198 0.03190 3.12722 D5 -1.81285 0.02722 0.00000 0.07114 0.06146 -1.75139 D6 2.67641 0.01616 0.00000 0.09077 0.09425 2.77067 D7 0.07141 0.01194 0.00000 0.05011 0.03372 0.10513 D8 1.30361 0.01520 0.00000 -0.01036 -0.00416 1.29945 D9 -0.49032 0.00413 0.00000 0.00927 0.02863 -0.46168 D10 -3.09532 -0.00008 0.00000 -0.03140 -0.03190 -3.12722 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06541 0.00164 0.00000 0.01512 0.01270 2.07811 D13 -2.09350 -0.00099 0.00000 -0.00812 -0.00871 -2.10220 D14 2.09350 0.00099 0.00000 0.00812 0.00871 2.10220 D15 -2.12428 0.00263 0.00000 0.02324 0.02141 -2.10287 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06541 -0.00164 0.00000 -0.01512 -0.01270 -2.07811 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12428 -0.00263 0.00000 -0.02324 -0.02141 2.10287 D20 1.81285 -0.02722 0.00000 -0.07114 -0.06146 1.75139 D21 -1.30361 -0.01520 0.00000 0.01036 0.00416 -1.29945 D22 -0.07141 -0.01194 0.00000 -0.05011 -0.03372 -0.10513 D23 3.09532 0.00008 0.00000 0.03140 0.03190 3.12722 D24 -2.67641 -0.01616 0.00000 -0.09077 -0.09425 -2.77067 D25 0.49032 -0.00413 0.00000 -0.00927 -0.02863 0.46168 D26 0.07141 0.01194 0.00000 0.04954 0.03372 0.10513 D27 2.67641 0.01616 0.00000 0.11025 0.09425 2.77067 D28 -3.09532 -0.00008 0.00000 -0.03198 -0.03190 -3.12722 D29 -0.49032 0.00413 0.00000 0.02873 0.02863 -0.46168 D30 1.81285 -0.02722 0.00000 -0.07744 -0.06146 1.75139 D31 -1.30361 -0.01520 0.00000 0.00408 0.00416 -1.29945 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06541 -0.00164 0.00000 -0.01360 -0.01270 -2.07811 D34 2.09350 0.00099 0.00000 0.00859 0.00871 2.10220 D35 -2.09350 -0.00099 0.00000 -0.00859 -0.00871 -2.10220 D36 2.12428 -0.00263 0.00000 -0.02220 -0.02141 2.10287 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06541 0.00164 0.00000 0.01360 0.01270 2.07811 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12428 0.00263 0.00000 0.02220 0.02141 -2.10287 D41 -1.81285 0.02722 0.00000 0.07744 0.06146 -1.75139 D42 1.30361 0.01520 0.00000 -0.00408 -0.00416 1.29945 Item Value Threshold Converged? Maximum Force 0.035161 0.000450 NO RMS Force 0.013104 0.000300 NO Maximum Displacement 0.092733 0.001800 NO RMS Displacement 0.034907 0.001200 NO Predicted change in Energy=-2.038095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854041 -0.745551 -2.692639 2 6 0 0.153584 -1.171335 -1.568405 3 6 0 -0.842108 -0.451550 -0.915456 4 6 0 1.036481 0.148160 0.778264 5 6 0 1.847067 -0.630717 -0.041575 6 6 0 2.732629 -0.145841 -0.998920 7 1 0 1.353985 -1.461162 -3.342811 8 1 0 0.466233 -2.112030 -1.114392 9 1 0 1.719266 -1.712019 0.015332 10 1 0 2.897770 0.929104 -1.077745 11 1 0 3.561273 -0.756520 -1.352739 12 1 0 0.562490 0.183603 -3.183214 13 1 0 -1.568943 -0.954519 -0.280239 14 1 0 -1.191376 0.487608 -1.345556 15 1 0 1.143904 1.233109 0.759913 16 1 0 0.638346 -0.249877 1.709834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391343 0.000000 3 C 2.474215 1.391343 0.000000 4 C 3.588756 2.833271 2.599506 0.000000 5 C 2.833271 2.343365 2.833271 1.391343 0.000000 6 C 2.599506 2.833271 3.588756 2.474215 1.391343 7 H 1.088470 2.161823 3.425521 4.435537 3.439611 8 H 2.123329 1.090314 2.123329 3.002629 2.291707 9 H 3.002629 2.291707 3.002629 2.123329 1.090314 10 H 3.096640 3.490437 3.989891 2.742087 2.147247 11 H 3.020688 3.439611 4.435537 3.425521 2.161823 12 H 1.090409 2.147247 2.742087 3.989891 3.490437 13 H 3.425521 2.161823 1.088470 3.020688 3.439611 14 H 2.742087 2.147247 1.090409 3.096640 3.490437 15 H 3.989891 3.490437 3.096640 1.090409 2.147247 16 H 4.435537 3.439611 3.020688 1.088470 2.161823 6 7 8 9 10 6 C 0.000000 7 H 3.020688 0.000000 8 H 3.002629 2.485474 0.000000 9 H 2.123329 3.387253 1.733890 0.000000 10 H 1.090409 3.636918 3.893868 3.091799 0.000000 11 H 1.088470 3.054346 3.387253 2.485474 1.832263 12 H 3.096640 1.832263 3.091799 3.893868 3.231455 13 H 4.435537 4.263747 2.485474 3.387253 4.912797 14 H 3.989891 3.776982 3.091799 3.893868 4.121620 15 H 2.742087 4.912797 3.893868 3.091799 2.558408 16 H 3.425521 5.244861 3.387253 2.485474 3.776982 11 12 13 14 15 11 H 0.000000 12 H 3.636918 0.000000 13 H 5.244861 3.776982 0.000000 14 H 4.912797 2.558408 1.832263 0.000000 15 H 3.776982 4.121620 3.636918 3.231455 0.000000 16 H 4.263747 4.912797 3.054346 3.636918 1.832263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237107 1.299753 0.194798 2 6 0 0.000000 1.171682 -0.428900 3 6 0 -1.237107 1.299753 0.194798 4 6 0 -1.237107 -1.299753 0.194798 5 6 0 0.000000 -1.171682 -0.428900 6 6 0 1.237107 -1.299753 0.194798 7 1 0 2.131874 1.527173 -0.381779 8 1 0 0.000000 0.866945 -1.475761 9 1 0 0.000000 -0.866945 -1.475761 10 1 0 1.279204 -1.615727 1.237573 11 1 0 2.131874 -1.527173 -0.381779 12 1 0 1.279204 1.615727 1.237573 13 1 0 -2.131874 1.527173 -0.381779 14 1 0 -1.279204 1.615727 1.237573 15 1 0 -1.279204 -1.615727 1.237573 16 1 0 -2.131874 -1.527173 -0.381779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3655718 3.3060758 2.1610538 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9317274978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488820131 A.U. after 11 cycles Convg = 0.7298D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007918471 -0.001424772 0.006141943 2 6 -0.035513154 -0.004773866 -0.033104104 3 6 0.005340637 -0.003723029 -0.007750630 4 6 0.008302634 -0.002777458 -0.005080118 5 6 0.034347189 0.017527946 0.029881388 6 6 -0.004956473 -0.000479201 0.008812454 7 1 0.006739443 0.001403256 0.006800174 8 1 -0.012416463 -0.003326329 -0.011300028 9 1 0.012303221 0.004565040 0.010987029 10 1 -0.002998553 -0.001284744 -0.001756335 11 1 -0.007171717 -0.003037662 -0.005742009 12 1 0.002215821 0.000379863 0.002944900 13 1 0.007330499 0.001300806 0.006180880 14 1 0.003095211 0.000227434 0.002023497 15 1 -0.002119163 -0.001437172 -0.002677738 16 1 -0.006580661 -0.003140112 -0.006361304 ------------------------------------------------------------------- Cartesian Forces: Max 0.035513154 RMS 0.011351224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021535709 RMS 0.008844833 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00639 0.01818 0.01875 0.01999 0.02773 Eigenvalues --- 0.03245 0.04137 0.04583 0.05035 0.05424 Eigenvalues --- 0.05459 0.05594 0.06068 0.07169 0.07409 Eigenvalues --- 0.07757 0.07911 0.07930 0.08156 0.08359 Eigenvalues --- 0.08439 0.10193 0.12206 0.15273 0.15931 Eigenvalues --- 0.15934 0.17496 0.31652 0.34430 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38743 0.39238 0.40747 Eigenvalues --- 0.42092 0.480101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D36 D19 D15 1 0.22506 0.22506 0.22200 0.22200 0.22200 D40 D37 D16 D12 D38 1 0.22200 0.21894 0.21894 0.20562 0.20562 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.05440 0.00000 0.05035 2 R2 0.00409 0.00409 0.00000 0.01818 3 R3 0.00301 0.00301 0.00000 0.01875 4 R4 -0.05440 -0.05440 -0.01066 0.01999 5 R5 0.00000 0.00000 -0.01226 0.02773 6 R6 0.57820 0.57820 0.00000 0.03245 7 R7 -0.00409 -0.00409 0.00000 0.04137 8 R8 -0.00301 -0.00301 0.01035 0.04583 9 R9 -0.05440 -0.05440 0.00000 0.00639 10 R10 -0.00301 -0.00301 0.00000 0.05424 11 R11 -0.00409 -0.00409 0.00000 0.05459 12 R12 0.05440 0.05440 0.00000 0.05594 13 R13 0.00000 0.00000 0.00000 0.06068 14 R14 0.00301 0.00301 0.00546 0.07169 15 R15 0.00409 0.00409 0.00000 0.07409 16 R16 -0.57820 -0.57820 -0.00214 0.07757 17 A1 -0.02615 -0.02615 0.00000 0.07911 18 A2 -0.01929 -0.01929 0.00000 0.07930 19 A3 -0.02474 -0.02474 0.00355 0.08156 20 A4 0.00000 0.00000 0.00000 0.08359 21 A5 -0.00936 -0.00936 0.00000 0.08439 22 A6 0.00936 0.00936 0.00000 0.10193 23 A7 -0.11234 -0.11234 0.00000 0.12206 24 A8 0.02615 0.02615 -0.01442 0.15273 25 A9 0.01929 0.01929 0.00000 0.15931 26 A10 -0.04001 -0.04001 0.00000 0.15934 27 A11 -0.00031 -0.00031 0.00000 0.17496 28 A12 0.02474 0.02474 0.01198 0.31652 29 A13 -0.11234 -0.11234 -0.00223 0.34430 30 A14 -0.00031 -0.00031 0.00000 0.34433 31 A15 -0.04001 -0.04001 0.00000 0.34436 32 A16 0.01929 0.01929 0.00000 0.34436 33 A17 0.02615 0.02615 0.00000 0.34440 34 A18 0.02474 0.02474 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00936 0.00936 -0.00107 0.34442 37 A21 -0.00936 -0.00936 0.00000 0.34598 38 A22 -0.01929 -0.01929 0.00000 0.38743 39 A23 -0.02615 -0.02615 -0.00725 0.39238 40 A24 -0.02474 -0.02474 0.00000 0.40747 41 A25 0.11234 0.11234 0.00000 0.42092 42 A26 0.04001 0.04001 -0.02989 0.48010 43 A27 0.00031 0.00031 0.000001000.00000 44 A28 0.11234 0.11234 0.000001000.00000 45 A29 0.00031 0.00031 0.000001000.00000 46 A30 0.04001 0.04001 0.000001000.00000 47 D1 0.16925 0.16925 0.000001000.00000 48 D2 0.16881 0.16881 0.000001000.00000 49 D3 -0.00487 -0.00487 0.000001000.00000 50 D4 -0.00530 -0.00530 0.000001000.00000 51 D5 0.05688 0.05688 0.000001000.00000 52 D6 0.16925 0.16925 0.000001000.00000 53 D7 -0.00487 -0.00487 0.000001000.00000 54 D8 0.05644 0.05644 0.000001000.00000 55 D9 0.16881 0.16881 0.000001000.00000 56 D10 -0.00530 -0.00530 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01297 -0.01297 0.000001000.00000 59 D13 -0.00427 -0.00427 0.000001000.00000 60 D14 0.00427 0.00427 0.000001000.00000 61 D15 -0.00869 -0.00869 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01297 0.01297 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00869 0.00869 0.000001000.00000 66 D20 -0.05688 -0.05688 0.000001000.00000 67 D21 -0.05644 -0.05644 0.000001000.00000 68 D22 0.00487 0.00487 0.000001000.00000 69 D23 0.00530 0.00530 0.000001000.00000 70 D24 -0.16925 -0.16925 0.000001000.00000 71 D25 -0.16881 -0.16881 0.000001000.00000 72 D26 0.00487 0.00487 0.000001000.00000 73 D27 -0.16925 -0.16925 0.000001000.00000 74 D28 0.00530 0.00530 0.000001000.00000 75 D29 -0.16881 -0.16881 0.000001000.00000 76 D30 0.05688 0.05688 0.000001000.00000 77 D31 0.05644 0.05644 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01297 -0.01297 0.000001000.00000 80 D34 -0.00427 -0.00427 0.000001000.00000 81 D35 0.00427 0.00427 0.000001000.00000 82 D36 -0.00869 -0.00869 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01297 0.01297 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00869 0.00869 0.000001000.00000 87 D41 -0.05688 -0.05688 0.000001000.00000 88 D42 -0.05644 -0.05644 0.000001000.00000 RFO step: Lambda0=5.035206713D-02 Lambda=-1.31092470D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06444713 RMS(Int)= 0.00328559 Iteration 2 RMS(Cart)= 0.00358779 RMS(Int)= 0.00133864 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00133858 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133858 ClnCor: largest displacement from symmetrization is 1.90D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 -0.01419 0.00000 -0.00419 -0.00293 2.62632 R2 2.05691 -0.00189 0.00000 -0.00299 -0.00299 2.05392 R3 2.06057 -0.00159 0.00000 -0.00370 -0.00370 2.05687 R4 2.62926 -0.01419 0.00000 -0.00063 -0.00293 2.62632 R5 2.06039 -0.00540 0.00000 -0.00043 -0.00043 2.05996 R6 4.91236 0.02154 0.00000 -0.05070 -0.01287 4.89949 R7 2.05691 -0.00189 0.00000 -0.00273 -0.00299 2.05392 R8 2.06057 -0.00159 0.00000 -0.00350 -0.00370 2.05687 R9 2.62926 -0.01419 0.00000 -0.00063 -0.00293 2.62632 R10 2.06057 -0.00159 0.00000 -0.00350 -0.00370 2.05687 R11 2.05691 -0.00189 0.00000 -0.00273 -0.00299 2.05392 R12 2.62926 -0.01419 0.00000 -0.00419 -0.00293 2.62632 R13 2.06039 -0.00540 0.00000 -0.00043 -0.00043 2.05996 R14 2.06057 -0.00159 0.00000 -0.00370 -0.00370 2.05687 R15 2.05691 -0.00189 0.00000 -0.00299 -0.00299 2.05392 R16 4.91236 0.02154 0.00000 -0.01284 -0.01287 4.89949 A1 2.10911 -0.00123 0.00000 0.01222 0.01269 2.12180 A2 2.08253 -0.00138 0.00000 0.00591 0.00582 2.08835 A3 1.99796 0.00374 0.00000 0.01842 0.01445 2.01241 A4 2.19095 0.00960 0.00000 -0.03455 -0.03568 2.15527 A5 2.04444 -0.00512 0.00000 0.01466 0.01420 2.05864 A6 2.04444 -0.00512 0.00000 0.01404 0.01420 2.05864 A7 1.47862 0.01135 0.00000 0.05544 0.05073 1.52935 A8 2.10911 -0.00123 0.00000 0.01051 0.01269 2.12180 A9 2.08253 -0.00138 0.00000 0.00465 0.00582 2.08835 A10 1.78128 0.00103 0.00000 -0.06030 -0.06481 1.71647 A11 1.86479 -0.01552 0.00000 -0.06502 -0.06623 1.79856 A12 1.99796 0.00374 0.00000 0.01680 0.01445 2.01241 A13 1.47862 0.01135 0.00000 0.05544 0.05073 1.52935 A14 1.86479 -0.01552 0.00000 -0.06502 -0.06623 1.79856 A15 1.78128 0.00103 0.00000 -0.06030 -0.06481 1.71647 A16 2.08253 -0.00138 0.00000 0.00465 0.00582 2.08835 A17 2.10911 -0.00123 0.00000 0.01051 0.01269 2.12180 A18 1.99796 0.00374 0.00000 0.01680 0.01445 2.01241 A19 2.19095 0.00960 0.00000 -0.03455 -0.03568 2.15527 A20 2.04444 -0.00512 0.00000 0.01404 0.01420 2.05864 A21 2.04444 -0.00512 0.00000 0.01466 0.01420 2.05864 A22 2.08253 -0.00138 0.00000 0.00591 0.00582 2.08835 A23 2.10911 -0.00123 0.00000 0.01222 0.01269 2.12180 A24 1.99796 0.00374 0.00000 0.01842 0.01445 2.01241 A25 1.47862 0.01135 0.00000 0.04809 0.05073 1.52935 A26 1.78128 0.00103 0.00000 -0.06292 -0.06481 1.71647 A27 1.86479 -0.01552 0.00000 -0.06504 -0.06623 1.79856 A28 1.47862 0.01135 0.00000 0.04809 0.05073 1.52935 A29 1.86479 -0.01552 0.00000 -0.06504 -0.06623 1.79856 A30 1.78128 0.00103 0.00000 -0.06292 -0.06481 1.71647 D1 -2.77067 -0.01258 0.00000 -0.15737 -0.14814 -2.91880 D2 0.46168 -0.00364 0.00000 -0.07935 -0.07928 0.38240 D3 -0.10513 -0.00887 0.00000 -0.06524 -0.05633 -0.16146 D4 3.12722 0.00007 0.00000 0.01279 0.01252 3.13974 D5 -1.75139 0.02046 0.00000 0.10900 0.10335 -1.64804 D6 2.77067 0.01258 0.00000 0.14629 0.14814 2.91880 D7 0.10513 0.00887 0.00000 0.06556 0.05633 0.16146 D8 1.29945 0.01152 0.00000 0.03100 0.03450 1.33395 D9 -0.46168 0.00364 0.00000 0.06829 0.07928 -0.38240 D10 -3.12722 -0.00007 0.00000 -0.01244 -0.01252 -3.13974 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07811 0.00094 0.00000 0.01715 0.01478 2.09289 D13 -2.10220 -0.00096 0.00000 -0.02037 -0.01957 -2.12177 D14 2.10220 0.00096 0.00000 0.02037 0.01957 2.12177 D15 -2.10287 0.00190 0.00000 0.03753 0.03434 -2.06853 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07811 -0.00094 0.00000 -0.01715 -0.01478 -2.09289 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10287 -0.00190 0.00000 -0.03753 -0.03434 2.06853 D20 1.75139 -0.02046 0.00000 -0.10900 -0.10335 1.64804 D21 -1.29945 -0.01152 0.00000 -0.03100 -0.03450 -1.33395 D22 -0.10513 -0.00887 0.00000 -0.06556 -0.05633 -0.16146 D23 3.12722 0.00007 0.00000 0.01244 0.01252 3.13974 D24 -2.77067 -0.01258 0.00000 -0.14629 -0.14814 -2.91880 D25 0.46168 -0.00364 0.00000 -0.06829 -0.07928 0.38240 D26 0.10513 0.00887 0.00000 0.06524 0.05633 0.16146 D27 2.77067 0.01258 0.00000 0.15737 0.14814 2.91880 D28 -3.12722 -0.00007 0.00000 -0.01279 -0.01252 -3.13974 D29 -0.46168 0.00364 0.00000 0.07935 0.07928 -0.38240 D30 1.75139 -0.02046 0.00000 -0.11272 -0.10335 1.64804 D31 -1.29945 -0.01152 0.00000 -0.03470 -0.03450 -1.33395 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07811 -0.00094 0.00000 -0.01631 -0.01478 -2.09289 D34 2.10220 0.00096 0.00000 0.02065 0.01957 2.12177 D35 -2.10220 -0.00096 0.00000 -0.02065 -0.01957 -2.12177 D36 2.10287 -0.00190 0.00000 -0.03696 -0.03434 2.06853 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07811 0.00094 0.00000 0.01631 0.01478 2.09289 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10287 0.00190 0.00000 0.03696 0.03434 -2.06853 D41 -1.75139 0.02046 0.00000 0.11272 0.10335 -1.64804 D42 1.29945 0.01152 0.00000 0.03470 0.03450 1.33395 Item Value Threshold Converged? Maximum Force 0.021536 0.000450 NO RMS Force 0.008845 0.000300 NO Maximum Displacement 0.178918 0.001800 NO RMS Displacement 0.063674 0.001200 NO Predicted change in Energy=-2.100533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847947 -0.746576 -2.680292 2 6 0 0.108216 -1.220793 -1.603522 3 6 0 -0.830482 -0.455647 -0.921675 4 6 0 1.043186 0.142492 0.767608 5 6 0 1.898648 -0.649226 0.010716 6 6 0 2.721615 -0.148437 -0.991009 7 1 0 1.418495 -1.416791 -3.317949 8 1 0 0.380397 -2.189205 -1.183547 9 1 0 1.813945 -1.731568 0.108928 10 1 0 2.827846 0.927954 -1.112754 11 1 0 3.520193 -0.745857 -1.423076 12 1 0 0.598954 0.216415 -3.122304 13 1 0 -1.533353 -0.905135 -0.225074 14 1 0 -1.123854 0.515037 -1.317188 15 1 0 1.105038 1.226576 0.692363 16 1 0 0.568345 -0.234201 1.669799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389790 0.000000 3 C 2.448366 1.389790 0.000000 4 C 3.566031 2.890497 2.592697 0.000000 5 C 2.890497 2.477520 2.890497 1.389790 0.000000 6 C 2.592697 2.890497 3.566031 2.448366 1.389790 7 H 1.086886 2.166681 3.424007 4.389077 3.449597 8 H 2.130734 1.090084 2.130734 3.111769 2.470403 9 H 3.111769 2.470403 3.111769 2.130734 1.090084 10 H 3.030054 3.500623 3.915894 2.708823 2.147811 11 H 2.953217 3.449597 4.389077 3.424007 2.166681 12 H 1.088451 2.147811 2.708823 3.915894 3.500623 13 H 3.424007 2.166681 1.086886 2.953217 3.449597 14 H 2.708823 2.147811 1.088451 3.030054 3.500623 15 H 3.915894 3.500623 3.030054 1.088451 2.147811 16 H 4.389077 3.449597 2.953217 1.086886 2.166681 6 7 8 9 10 6 C 0.000000 7 H 2.953217 0.000000 8 H 3.111769 2.495986 0.000000 9 H 2.130734 3.463950 1.983680 0.000000 10 H 1.088451 3.513828 3.963799 3.097347 0.000000 11 H 1.086886 2.908235 3.463950 2.495986 1.837740 12 H 3.030054 1.837740 3.097347 3.963799 3.084241 13 H 4.389077 4.305935 2.495986 3.463950 4.813340 14 H 3.915894 3.768096 3.097347 3.963799 3.978471 15 H 2.708823 4.813340 3.963799 3.097347 2.513104 16 H 3.424007 5.196047 3.463950 2.495986 3.768096 11 12 13 14 15 11 H 0.000000 12 H 3.513828 0.000000 13 H 5.196047 3.768096 0.000000 14 H 4.813340 2.513104 1.837740 0.000000 15 H 3.768096 3.978471 3.513828 3.084241 0.000000 16 H 4.305935 4.813340 2.908235 3.513828 1.837740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224183 1.296349 -0.200611 2 6 0 0.000000 1.238760 0.454810 3 6 0 1.224183 1.296349 -0.200611 4 6 0 1.224183 -1.296349 -0.200611 5 6 0 0.000000 -1.238760 0.454810 6 6 0 -1.224183 -1.296349 -0.200611 7 1 0 -2.152967 1.454117 0.341412 8 1 0 0.000000 0.991840 1.516561 9 1 0 0.000000 -0.991840 1.516561 10 1 0 -1.256552 -1.542121 -1.260457 11 1 0 -2.152967 -1.454117 0.341412 12 1 0 -1.256552 1.542121 -1.260457 13 1 0 2.152967 1.454117 0.341412 14 1 0 1.256552 1.542121 -1.260457 15 1 0 1.256552 -1.542121 -1.260457 16 1 0 2.152967 -1.454117 0.341412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798608 3.2398328 2.1544667 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2674388194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510111388 A.U. after 13 cycles Convg = 0.7831D-08 -V/T = 2.0103 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 -0.000750412 -0.003294946 0.006979104 2 6 -0.023477686 0.004073152 -0.023080989 3 6 0.006291174 -0.004515494 -0.000398901 4 6 0.001601305 -0.006012660 -0.004627247 5 6 0.021422586 0.018406855 0.017400715 6 6 -0.005440282 -0.004792113 0.002750757 7 1 0.003418805 0.000480304 0.004403514 8 1 -0.007516552 -0.001969505 -0.006848000 9 1 0.007440154 0.002805187 0.006636839 10 1 -0.001883031 -0.000736959 -0.000988480 11 1 -0.004459191 -0.002034622 -0.002699220 12 1 0.001260414 0.000266536 0.001845623 13 1 0.004620324 0.000272040 0.003144591 14 1 0.001936754 0.000149303 0.001136970 15 1 -0.001206691 -0.000854192 -0.001697134 16 1 -0.003257672 -0.002242886 -0.003958143 ------------------------------------------------------------------- Cartesian Forces: Max 0.023477686 RMS 0.007639819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013741788 RMS 0.005706638 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 --- 0.00610 0.01809 0.01921 0.02026 0.02563 Eigenvalues --- 0.03376 0.04221 0.04957 0.04964 0.05586 Eigenvalues --- 0.05694 0.05724 0.06269 0.07410 0.07572 Eigenvalues --- 0.07853 0.07886 0.08088 0.08180 0.08182 Eigenvalues --- 0.08205 0.10029 0.12405 0.15171 0.15771 Eigenvalues --- 0.15792 0.17452 0.31497 0.34429 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38864 0.39217 0.40694 Eigenvalues --- 0.42160 0.474961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D15 D40 D36 1 0.22404 0.22404 0.22216 0.22216 0.22216 D19 D37 D16 D12 D38 1 0.22216 0.22029 0.22029 0.20760 0.20760 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05429 0.05429 0.00000 0.04957 2 R2 0.00409 0.00409 0.00000 0.01809 3 R3 0.00301 0.00301 0.00000 0.01921 4 R4 -0.05429 -0.05429 -0.00965 0.02026 5 R5 0.00000 0.00000 0.00750 0.02563 6 R6 0.57740 0.57740 0.00000 0.03376 7 R7 -0.00409 -0.00409 0.00000 0.04221 8 R8 -0.00301 -0.00301 0.00000 0.00610 9 R9 -0.05429 -0.05429 0.00705 0.04964 10 R10 -0.00301 -0.00301 0.00000 0.05586 11 R11 -0.00409 -0.00409 0.00000 0.05694 12 R12 0.05429 0.05429 0.00000 0.05724 13 R13 0.00000 0.00000 0.00000 0.06269 14 R14 0.00301 0.00301 0.00259 0.07410 15 R15 0.00409 0.00409 0.00000 0.07572 16 R16 -0.57740 -0.57740 -0.00206 0.07853 17 A1 -0.02173 -0.02173 0.00000 0.07886 18 A2 -0.01422 -0.01422 0.00000 0.08088 19 A3 -0.02037 -0.02037 0.00076 0.08180 20 A4 0.00000 0.00000 0.00000 0.08182 21 A5 -0.00948 -0.00948 0.00000 0.08205 22 A6 0.00948 0.00948 0.00000 0.10029 23 A7 -0.11088 -0.11088 0.00000 0.12405 24 A8 0.02173 0.02173 -0.00849 0.15171 25 A9 0.01422 0.01422 0.00000 0.15771 26 A10 -0.03779 -0.03779 0.00000 0.15792 27 A11 -0.00146 -0.00146 0.00000 0.17452 28 A12 0.02037 0.02037 0.00824 0.31497 29 A13 -0.11088 -0.11088 -0.00120 0.34429 30 A14 -0.00146 -0.00146 0.00000 0.34433 31 A15 -0.03779 -0.03779 0.00000 0.34436 32 A16 0.01422 0.01422 0.00000 0.34436 33 A17 0.02173 0.02173 0.00000 0.34440 34 A18 0.02037 0.02037 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00948 0.00948 -0.00056 0.34442 37 A21 -0.00948 -0.00948 0.00000 0.34598 38 A22 -0.01422 -0.01422 0.00000 0.38864 39 A23 -0.02173 -0.02173 -0.00443 0.39217 40 A24 -0.02037 -0.02037 0.00000 0.40694 41 A25 0.11088 0.11088 0.00000 0.42160 42 A26 0.03779 0.03779 -0.01856 0.47496 43 A27 0.00146 0.00146 0.000001000.00000 44 A28 0.11088 0.11088 0.000001000.00000 45 A29 0.00146 0.00146 0.000001000.00000 46 A30 0.03779 0.03779 0.000001000.00000 47 D1 0.17095 0.17095 0.000001000.00000 48 D2 0.17014 0.17014 0.000001000.00000 49 D3 -0.00476 -0.00476 0.000001000.00000 50 D4 -0.00557 -0.00557 0.000001000.00000 51 D5 0.05941 0.05941 0.000001000.00000 52 D6 0.17095 0.17095 0.000001000.00000 53 D7 -0.00476 -0.00476 0.000001000.00000 54 D8 0.05860 0.05860 0.000001000.00000 55 D9 0.17014 0.17014 0.000001000.00000 56 D10 -0.00557 -0.00557 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01249 -0.01249 0.000001000.00000 59 D13 -0.00415 -0.00415 0.000001000.00000 60 D14 0.00415 0.00415 0.000001000.00000 61 D15 -0.00834 -0.00834 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01249 0.01249 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00834 0.00834 0.000001000.00000 66 D20 -0.05941 -0.05941 0.000001000.00000 67 D21 -0.05860 -0.05860 0.000001000.00000 68 D22 0.00476 0.00476 0.000001000.00000 69 D23 0.00557 0.00557 0.000001000.00000 70 D24 -0.17095 -0.17095 0.000001000.00000 71 D25 -0.17014 -0.17014 0.000001000.00000 72 D26 0.00476 0.00476 0.000001000.00000 73 D27 -0.17095 -0.17095 0.000001000.00000 74 D28 0.00557 0.00557 0.000001000.00000 75 D29 -0.17014 -0.17014 0.000001000.00000 76 D30 0.05941 0.05941 0.000001000.00000 77 D31 0.05860 0.05860 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01249 -0.01249 0.000001000.00000 80 D34 -0.00415 -0.00415 0.000001000.00000 81 D35 0.00415 0.00415 0.000001000.00000 82 D36 -0.00834 -0.00834 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01249 0.01249 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00834 0.00834 0.000001000.00000 87 D41 -0.05941 -0.05941 0.000001000.00000 88 D42 -0.05860 -0.05860 0.000001000.00000 RFO step: Lambda0=4.957045247D-02 Lambda=-7.49517200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06085293 RMS(Int)= 0.00223801 Iteration 2 RMS(Cart)= 0.00293755 RMS(Int)= 0.00084725 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00084722 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084722 ClnCor: largest displacement from symmetrization is 8.42D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62632 -0.00943 0.00000 -0.00630 -0.00587 2.62046 R2 2.05392 -0.00108 0.00000 -0.00220 -0.00220 2.05171 R3 2.05687 -0.00080 0.00000 -0.00234 -0.00234 2.05454 R4 2.62632 -0.00943 0.00000 -0.00472 -0.00587 2.62046 R5 2.05996 -0.00277 0.00000 0.00100 0.00100 2.06096 R6 4.89949 0.00984 0.00000 -0.10374 -0.08697 4.81252 R7 2.05392 -0.00108 0.00000 -0.00208 -0.00220 2.05171 R8 2.05687 -0.00080 0.00000 -0.00225 -0.00234 2.05454 R9 2.62632 -0.00943 0.00000 -0.00472 -0.00587 2.62046 R10 2.05687 -0.00080 0.00000 -0.00225 -0.00234 2.05454 R11 2.05392 -0.00108 0.00000 -0.00208 -0.00220 2.05171 R12 2.62632 -0.00943 0.00000 -0.00630 -0.00587 2.62046 R13 2.05996 -0.00277 0.00000 0.00100 0.00100 2.06096 R14 2.05687 -0.00080 0.00000 -0.00234 -0.00234 2.05454 R15 2.05392 -0.00108 0.00000 -0.00220 -0.00220 2.05171 R16 4.89949 0.00984 0.00000 -0.08697 -0.08697 4.81252 A1 2.12180 -0.00095 0.00000 0.00331 0.00381 2.12562 A2 2.08835 -0.00060 0.00000 0.00261 0.00324 2.09159 A3 2.01241 0.00202 0.00000 0.01201 0.00958 2.02199 A4 2.15527 0.00769 0.00000 -0.01614 -0.01663 2.13863 A5 2.05864 -0.00422 0.00000 0.00326 0.00257 2.06121 A6 2.05864 -0.00422 0.00000 0.00299 0.00257 2.06121 A7 1.52935 0.00773 0.00000 0.05751 0.05541 1.58476 A8 2.12180 -0.00095 0.00000 0.00268 0.00381 2.12562 A9 2.08835 -0.00060 0.00000 0.00220 0.00324 2.09159 A10 1.71647 0.00098 0.00000 -0.04278 -0.04479 1.67167 A11 1.79856 -0.01051 0.00000 -0.06113 -0.06174 1.73682 A12 2.01241 0.00202 0.00000 0.01141 0.00958 2.02199 A13 1.52935 0.00773 0.00000 0.05751 0.05541 1.58476 A14 1.79856 -0.01051 0.00000 -0.06113 -0.06174 1.73682 A15 1.71647 0.00098 0.00000 -0.04278 -0.04479 1.67167 A16 2.08835 -0.00060 0.00000 0.00220 0.00324 2.09159 A17 2.12180 -0.00095 0.00000 0.00268 0.00381 2.12562 A18 2.01241 0.00202 0.00000 0.01141 0.00958 2.02199 A19 2.15527 0.00769 0.00000 -0.01614 -0.01663 2.13863 A20 2.05864 -0.00422 0.00000 0.00299 0.00257 2.06121 A21 2.05864 -0.00422 0.00000 0.00326 0.00257 2.06121 A22 2.08835 -0.00060 0.00000 0.00261 0.00324 2.09159 A23 2.12180 -0.00095 0.00000 0.00331 0.00381 2.12562 A24 2.01241 0.00202 0.00000 0.01201 0.00958 2.02199 A25 1.52935 0.00773 0.00000 0.05429 0.05541 1.58476 A26 1.71647 0.00098 0.00000 -0.04388 -0.04479 1.67167 A27 1.79856 -0.01051 0.00000 -0.06117 -0.06174 1.73682 A28 1.52935 0.00773 0.00000 0.05429 0.05541 1.58476 A29 1.79856 -0.01051 0.00000 -0.06117 -0.06174 1.73682 A30 1.71647 0.00098 0.00000 -0.04388 -0.04479 1.67167 D1 -2.91880 -0.00788 0.00000 -0.12486 -0.12078 -3.03958 D2 0.38240 -0.00180 0.00000 -0.05151 -0.05146 0.33094 D3 -0.16146 -0.00601 0.00000 -0.06775 -0.06389 -0.22536 D4 3.13974 0.00007 0.00000 0.00561 0.00542 -3.13802 D5 -1.64804 0.01374 0.00000 0.10514 0.10272 -1.54532 D6 2.91880 0.00788 0.00000 0.11990 0.12078 3.03958 D7 0.16146 0.00601 0.00000 0.06788 0.06389 0.22536 D8 1.33395 0.00766 0.00000 0.03181 0.03340 1.36735 D9 -0.38240 0.00180 0.00000 0.04657 0.05146 -0.33094 D10 -3.13974 -0.00007 0.00000 -0.00545 -0.00542 3.13802 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09289 0.00037 0.00000 0.01105 0.00948 2.10237 D13 -2.12177 -0.00021 0.00000 -0.00937 -0.00874 -2.13051 D14 2.12177 0.00021 0.00000 0.00937 0.00874 2.13051 D15 -2.06853 0.00058 0.00000 0.02042 0.01822 -2.05030 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09289 -0.00037 0.00000 -0.01105 -0.00948 -2.10237 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06853 -0.00058 0.00000 -0.02042 -0.01822 2.05030 D20 1.64804 -0.01374 0.00000 -0.10514 -0.10272 1.54532 D21 -1.33395 -0.00766 0.00000 -0.03181 -0.03340 -1.36735 D22 -0.16146 -0.00601 0.00000 -0.06788 -0.06389 -0.22536 D23 3.13974 0.00007 0.00000 0.00545 0.00542 -3.13802 D24 -2.91880 -0.00788 0.00000 -0.11990 -0.12078 -3.03958 D25 0.38240 -0.00180 0.00000 -0.04657 -0.05146 0.33094 D26 0.16146 0.00601 0.00000 0.06775 0.06389 0.22536 D27 2.91880 0.00788 0.00000 0.12486 0.12078 3.03958 D28 -3.13974 -0.00007 0.00000 -0.00561 -0.00542 3.13802 D29 -0.38240 0.00180 0.00000 0.05151 0.05146 -0.33094 D30 1.64804 -0.01374 0.00000 -0.10687 -0.10272 1.54532 D31 -1.33395 -0.00766 0.00000 -0.03351 -0.03340 -1.36735 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09289 -0.00037 0.00000 -0.01069 -0.00948 -2.10237 D34 2.12177 0.00021 0.00000 0.00949 0.00874 2.13051 D35 -2.12177 -0.00021 0.00000 -0.00949 -0.00874 -2.13051 D36 2.06853 -0.00058 0.00000 -0.02018 -0.01822 2.05030 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09289 0.00037 0.00000 0.01069 0.00948 2.10237 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06853 0.00058 0.00000 0.02018 0.01822 -2.05030 D41 -1.64804 0.01374 0.00000 0.10687 0.10272 -1.54532 D42 1.33395 0.00766 0.00000 0.03351 0.03340 1.36735 Item Value Threshold Converged? Maximum Force 0.013742 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.159586 0.001800 NO RMS Displacement 0.060213 0.001200 NO Predicted change in Energy=-1.187185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859153 -0.742725 -2.658768 2 6 0 0.070419 -1.246210 -1.635391 3 6 0 -0.807983 -0.453753 -0.911982 4 6 0 1.032426 0.133769 0.747314 5 6 0 1.938816 -0.649753 0.049140 6 6 0 2.699562 -0.155203 -0.999471 7 1 0 1.473032 -1.389046 -3.278613 8 1 0 0.300557 -2.240644 -1.251237 9 1 0 1.898395 -1.730559 0.189360 10 1 0 2.757034 0.917448 -1.167254 11 1 0 3.471471 -0.751076 -1.476837 12 1 0 0.656933 0.247024 -3.060688 13 1 0 -1.486817 -0.876003 -0.177356 14 1 0 -1.054703 0.543709 -1.267277 15 1 0 1.045398 1.214133 0.626156 16 1 0 0.511623 -0.238033 1.624421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386686 0.000000 3 C 2.431894 1.386686 0.000000 4 C 3.521315 2.916690 2.546675 0.000000 5 C 2.916690 2.585404 2.916690 1.386686 0.000000 6 C 2.546675 2.916690 3.521315 2.431894 1.386686 7 H 1.085720 2.165157 3.417418 4.326799 3.440560 8 H 2.130008 1.090613 2.130008 3.188679 2.627890 9 H 3.188679 2.627890 3.188679 2.130008 1.090613 10 H 2.929631 3.481158 3.828146 2.693325 2.145977 11 H 2.867270 3.440560 4.326799 3.417418 2.165157 12 H 1.087214 2.145977 2.693325 3.828146 3.481158 13 H 3.417418 2.165157 1.085720 2.867270 3.440560 14 H 2.693325 2.145977 1.087214 2.929631 3.481158 15 H 3.828146 3.481158 2.929631 1.087214 2.145977 16 H 4.326799 3.440560 2.867270 1.085720 2.165157 6 7 8 9 10 6 C 0.000000 7 H 2.867270 0.000000 8 H 3.188679 2.492021 0.000000 9 H 2.130008 3.510613 2.211015 0.000000 10 H 1.087214 3.380298 4.001859 3.096709 0.000000 11 H 1.085720 2.765351 3.510613 2.492021 1.841259 12 H 2.929631 1.841259 3.096709 4.001859 2.906025 13 H 4.326799 4.317605 2.492021 3.510613 4.712392 14 H 3.828146 3.764367 3.096709 4.001859 3.831321 15 H 2.693325 4.712392 4.001859 3.096709 2.496806 16 H 3.417418 5.127268 3.510613 2.492021 3.764367 11 12 13 14 15 11 H 0.000000 12 H 3.380298 0.000000 13 H 5.127268 3.764367 0.000000 14 H 4.712392 2.496806 1.841259 0.000000 15 H 3.764367 3.831321 3.380298 2.906025 0.000000 16 H 4.317605 4.712392 2.765351 3.380298 1.841259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215947 1.273337 -0.202149 2 6 0 0.000000 1.292702 0.464181 3 6 0 1.215947 1.273337 -0.202149 4 6 0 1.215947 -1.273337 -0.202149 5 6 0 0.000000 -1.292702 0.464181 6 6 0 -1.215947 -1.273337 -0.202149 7 1 0 -2.158803 1.382675 0.324971 8 1 0 0.000000 1.105508 1.538609 9 1 0 0.000000 -1.105508 1.538609 10 1 0 -1.248403 -1.453013 -1.273923 11 1 0 -2.158803 -1.382675 0.324971 12 1 0 -1.248403 1.453013 -1.273923 13 1 0 2.158803 1.382675 0.324971 14 1 0 1.248403 1.453013 -1.273923 15 1 0 1.248403 -1.453013 -1.273923 16 1 0 2.158803 -1.382675 0.324971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982009 3.2504405 2.1722374 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6209275800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.522436518 A.U. after 11 cycles Convg = 0.8342D-08 -V/T = 2.0103 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 0.004182533 -0.003216868 0.005797732 2 6 -0.014339253 0.006087691 -0.014692510 3 6 0.005436925 -0.003434298 0.004483410 4 6 -0.003318957 -0.006229475 -0.003410819 5 6 0.012444531 0.014637991 0.009455521 6 6 -0.004573349 -0.006012046 -0.002096497 7 1 0.001021336 -0.000142220 0.001959514 8 1 -0.005518853 -0.001312716 -0.005050045 9 1 0.005439071 0.002185428 0.004829527 10 1 -0.000934490 -0.000261279 -0.000717513 11 1 -0.001843347 -0.001056725 -0.000623260 12 1 0.000804409 0.000293838 0.000850264 13 1 0.001967953 -0.000306302 0.000967671 14 1 0.000933560 0.000271451 0.000714943 15 1 -0.000805339 -0.000283665 -0.000852834 16 1 -0.000896729 -0.001220806 -0.001615102 ------------------------------------------------------------------- Cartesian Forces: Max 0.014692510 RMS 0.005211597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009637514 RMS 0.003775377 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 --- 0.00591 0.01446 0.01768 0.01945 0.02528 Eigenvalues --- 0.03527 0.04269 0.04372 0.05205 0.05672 Eigenvalues --- 0.05686 0.05849 0.06665 0.07450 0.07725 Eigenvalues --- 0.07893 0.07933 0.07948 0.08029 0.08299 Eigenvalues --- 0.08343 0.09698 0.12883 0.15057 0.15541 Eigenvalues --- 0.15582 0.17646 0.31280 0.34431 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38889 0.39080 0.40665 Eigenvalues --- 0.42632 0.473361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D40 1 0.22292 0.22292 0.22165 0.22165 0.22165 D15 D16 D37 D12 D38 1 0.22165 0.22039 0.22039 0.20895 0.20895 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9512 Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.00007 0.00000 0.04269 2 R2 0.00409 0.00000 -0.01743 0.01446 3 R3 0.00301 0.00000 0.00000 0.01768 4 R4 -0.05427 -0.00007 0.00000 0.01945 5 R5 0.00000 0.00000 0.00666 0.02528 6 R6 0.57764 0.47660 0.00000 0.03527 7 R7 -0.00409 0.00000 0.00000 0.00591 8 R8 -0.00301 0.00000 0.00000 0.04372 9 R9 -0.05427 -0.00007 0.00835 0.05205 10 R10 -0.00301 0.00000 0.00000 0.05672 11 R11 -0.00409 0.00000 0.00000 0.05686 12 R12 0.05427 0.00007 0.00000 0.05849 13 R13 0.00000 0.00000 0.00000 0.06665 14 R14 0.00301 0.00000 0.00192 0.07450 15 R15 0.00409 0.00000 0.00000 0.07725 16 R16 -0.57764 -0.47660 0.00000 0.07893 17 A1 -0.02001 -0.00863 -0.00175 0.07933 18 A2 -0.01060 -0.02684 0.00000 0.07948 19 A3 -0.01732 -0.02246 0.00000 0.08029 20 A4 0.00000 0.00000 0.00000 0.08299 21 A5 -0.00946 0.00786 -0.00010 0.08343 22 A6 0.00946 -0.00786 0.00000 0.09698 23 A7 -0.10994 -0.09095 0.00000 0.12883 24 A8 0.02001 0.00863 -0.01054 0.15057 25 A9 0.01060 0.02684 0.00000 0.15541 26 A10 -0.03745 -0.10743 0.00000 0.15582 27 A11 -0.00156 0.01681 0.00000 0.17646 28 A12 0.01732 0.02246 0.01310 0.31280 29 A13 -0.10994 -0.09095 -0.00083 0.34431 30 A14 -0.00156 0.01681 0.00000 0.34436 31 A15 -0.03745 -0.10743 0.00000 0.34436 32 A16 0.01060 0.02684 0.00000 0.34436 33 A17 0.02001 0.00863 0.00000 0.34441 34 A18 0.01732 0.02246 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00946 -0.00786 -0.00067 0.34441 37 A21 -0.00946 0.00786 0.00000 0.34598 38 A22 -0.01060 -0.02684 0.00000 0.38889 39 A23 -0.02001 -0.00863 -0.00931 0.39080 40 A24 -0.01732 -0.02246 0.00000 0.40665 41 A25 0.10994 0.09095 0.00000 0.42632 42 A26 0.03745 0.10743 -0.02143 0.47336 43 A27 0.00156 -0.01681 0.000001000.00000 44 A28 0.10994 0.09095 0.000001000.00000 45 A29 0.00156 -0.01681 0.000001000.00000 46 A30 0.03745 0.10743 0.000001000.00000 47 D1 0.17147 0.23281 0.000001000.00000 48 D2 0.17029 0.23379 0.000001000.00000 49 D3 -0.00483 0.01936 0.000001000.00000 50 D4 -0.00601 0.02034 0.000001000.00000 51 D5 0.06025 0.04984 0.000001000.00000 52 D6 0.17147 0.23281 0.000001000.00000 53 D7 -0.00483 0.01936 0.000001000.00000 54 D8 0.05907 0.05082 0.000001000.00000 55 D9 0.17029 0.23379 0.000001000.00000 56 D10 -0.00601 0.02034 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01164 0.01089 0.000001000.00000 59 D13 -0.00309 0.01154 0.000001000.00000 60 D14 0.00309 -0.01154 0.000001000.00000 61 D15 -0.00855 -0.00065 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01164 -0.01089 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00855 0.00065 0.000001000.00000 66 D20 -0.06025 -0.04984 0.000001000.00000 67 D21 -0.05907 -0.05082 0.000001000.00000 68 D22 0.00483 -0.01936 0.000001000.00000 69 D23 0.00601 -0.02034 0.000001000.00000 70 D24 -0.17147 -0.23281 0.000001000.00000 71 D25 -0.17029 -0.23379 0.000001000.00000 72 D26 0.00483 -0.01936 0.000001000.00000 73 D27 -0.17147 -0.23281 0.000001000.00000 74 D28 0.00601 -0.02034 0.000001000.00000 75 D29 -0.17029 -0.23379 0.000001000.00000 76 D30 0.06025 0.04984 0.000001000.00000 77 D31 0.05907 0.05082 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01164 0.01089 0.000001000.00000 80 D34 -0.00309 0.01154 0.000001000.00000 81 D35 0.00309 -0.01154 0.000001000.00000 82 D36 -0.00855 -0.00065 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01164 -0.01089 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00855 0.00065 0.000001000.00000 87 D41 -0.06025 -0.04984 0.000001000.00000 88 D42 -0.05907 -0.05082 0.000001000.00000 RFO step: Lambda0=4.269453323D-02 Lambda=-1.49144816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.07085506 RMS(Int)= 0.00254076 Iteration 2 RMS(Cart)= 0.00382132 RMS(Int)= 0.00069139 Iteration 3 RMS(Cart)= 0.00001245 RMS(Int)= 0.00069136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069136 ClnCor: largest displacement from symmetrization is 3.34D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 -0.00399 0.00000 -0.00036 -0.00036 2.62010 R2 2.05171 -0.00046 0.00000 -0.00152 -0.00152 2.05019 R3 2.05454 -0.00020 0.00000 -0.00087 -0.00087 2.05367 R4 2.62046 -0.00399 0.00000 -0.00036 -0.00036 2.62010 R5 2.06096 -0.00175 0.00000 0.00241 0.00241 2.06337 R6 4.81252 0.00381 0.00000 -0.15496 -0.15495 4.65757 R7 2.05171 -0.00046 0.00000 -0.00152 -0.00152 2.05019 R8 2.05454 -0.00020 0.00000 -0.00087 -0.00087 2.05367 R9 2.62046 -0.00399 0.00000 -0.00036 -0.00036 2.62010 R10 2.05454 -0.00020 0.00000 -0.00087 -0.00087 2.05367 R11 2.05171 -0.00046 0.00000 -0.00152 -0.00152 2.05019 R12 2.62046 -0.00399 0.00000 -0.00036 -0.00036 2.62010 R13 2.06096 -0.00175 0.00000 0.00241 0.00241 2.06337 R14 2.05454 -0.00020 0.00000 -0.00087 -0.00087 2.05367 R15 2.05171 -0.00046 0.00000 -0.00152 -0.00152 2.05019 R16 4.81252 0.00381 0.00000 -0.15495 -0.15495 4.65757 A1 2.12562 -0.00078 0.00000 -0.00091 -0.00079 2.12483 A2 2.09159 -0.00011 0.00000 0.00327 0.00460 2.09619 A3 2.02199 0.00089 0.00000 0.00617 0.00437 2.02636 A4 2.13863 0.00686 0.00000 -0.00008 -0.00071 2.13793 A5 2.06121 -0.00373 0.00000 -0.00599 -0.00652 2.05469 A6 2.06121 -0.00373 0.00000 -0.00599 -0.00652 2.05469 A7 1.58476 0.00517 0.00000 0.06519 0.06489 1.64965 A8 2.12562 -0.00078 0.00000 -0.00091 -0.00079 2.12483 A9 2.09159 -0.00011 0.00000 0.00327 0.00460 2.09619 A10 1.67167 0.00189 0.00000 -0.02321 -0.02326 1.64841 A11 1.73682 -0.00742 0.00000 -0.07247 -0.07261 1.66421 A12 2.02199 0.00089 0.00000 0.00616 0.00437 2.02636 A13 1.58476 0.00517 0.00000 0.06519 0.06489 1.64965 A14 1.73682 -0.00742 0.00000 -0.07247 -0.07261 1.66421 A15 1.67167 0.00189 0.00000 -0.02321 -0.02326 1.64841 A16 2.09159 -0.00011 0.00000 0.00327 0.00460 2.09619 A17 2.12562 -0.00078 0.00000 -0.00091 -0.00079 2.12483 A18 2.02199 0.00089 0.00000 0.00616 0.00437 2.02636 A19 2.13863 0.00686 0.00000 -0.00008 -0.00071 2.13793 A20 2.06121 -0.00373 0.00000 -0.00599 -0.00652 2.05469 A21 2.06121 -0.00373 0.00000 -0.00599 -0.00652 2.05469 A22 2.09159 -0.00011 0.00000 0.00327 0.00460 2.09619 A23 2.12562 -0.00078 0.00000 -0.00091 -0.00079 2.12483 A24 2.02199 0.00089 0.00000 0.00617 0.00437 2.02636 A25 1.58476 0.00517 0.00000 0.06519 0.06489 1.64965 A26 1.67167 0.00189 0.00000 -0.02321 -0.02326 1.64841 A27 1.73682 -0.00742 0.00000 -0.07247 -0.07261 1.66421 A28 1.58476 0.00517 0.00000 0.06519 0.06489 1.64965 A29 1.73682 -0.00742 0.00000 -0.07247 -0.07261 1.66421 A30 1.67167 0.00189 0.00000 -0.02321 -0.02326 1.64841 D1 -3.03958 -0.00425 0.00000 -0.10561 -0.10572 3.13789 D2 0.33094 -0.00064 0.00000 -0.04331 -0.04336 0.28758 D3 -0.22536 -0.00405 0.00000 -0.07366 -0.07374 -0.29909 D4 -3.13802 -0.00044 0.00000 -0.01136 -0.01138 3.13379 D5 -1.54532 0.00964 0.00000 0.11898 0.11904 -1.42628 D6 3.03958 0.00425 0.00000 0.10560 0.10572 -3.13789 D7 0.22536 0.00405 0.00000 0.07366 0.07374 0.29909 D8 1.36735 0.00603 0.00000 0.05668 0.05668 1.42402 D9 -0.33094 0.00064 0.00000 0.04330 0.04336 -0.28758 D10 3.13802 0.00044 0.00000 0.01136 0.01138 -3.13379 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10237 0.00009 0.00000 0.00823 0.00678 2.10915 D13 -2.13051 -0.00003 0.00000 -0.00559 -0.00538 -2.13590 D14 2.13051 0.00003 0.00000 0.00559 0.00538 2.13590 D15 -2.05030 0.00012 0.00000 0.01382 0.01216 -2.03814 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10237 -0.00009 0.00000 -0.00823 -0.00678 -2.10915 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05030 -0.00012 0.00000 -0.01382 -0.01216 2.03814 D20 1.54532 -0.00964 0.00000 -0.11898 -0.11904 1.42628 D21 -1.36735 -0.00603 0.00000 -0.05668 -0.05668 -1.42402 D22 -0.22536 -0.00405 0.00000 -0.07366 -0.07374 -0.29909 D23 -3.13802 -0.00044 0.00000 -0.01136 -0.01138 3.13379 D24 -3.03958 -0.00425 0.00000 -0.10560 -0.10572 3.13789 D25 0.33094 -0.00064 0.00000 -0.04330 -0.04336 0.28758 D26 0.22536 0.00405 0.00000 0.07366 0.07374 0.29909 D27 3.03958 0.00425 0.00000 0.10561 0.10572 -3.13789 D28 3.13802 0.00044 0.00000 0.01136 0.01138 -3.13379 D29 -0.33094 0.00064 0.00000 0.04331 0.04336 -0.28758 D30 1.54532 -0.00964 0.00000 -0.11898 -0.11904 1.42628 D31 -1.36735 -0.00603 0.00000 -0.05668 -0.05668 -1.42402 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10237 -0.00009 0.00000 -0.00823 -0.00678 -2.10915 D34 2.13051 0.00003 0.00000 0.00559 0.00538 2.13590 D35 -2.13051 -0.00003 0.00000 -0.00559 -0.00538 -2.13590 D36 2.05030 -0.00012 0.00000 -0.01382 -0.01216 2.03814 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10237 0.00009 0.00000 0.00823 0.00678 2.10915 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05030 0.00012 0.00000 0.01382 0.01216 -2.03814 D41 -1.54532 0.00964 0.00000 0.11898 0.11904 -1.42628 D42 1.36735 0.00603 0.00000 0.05668 0.05668 1.42402 Item Value Threshold Converged? Maximum Force 0.009638 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 0.185753 0.001800 NO RMS Displacement 0.070814 0.001200 NO Predicted change in Energy=-8.774988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888742 -0.735814 -2.631110 2 6 0 0.034611 -1.251980 -1.668612 3 6 0 -0.777841 -0.446938 -0.884904 4 6 0 1.003311 0.121666 0.720968 5 6 0 1.973619 -0.632982 0.079581 6 6 0 2.669895 -0.167209 -1.025238 7 1 0 1.521831 -1.376980 -3.235385 8 1 0 0.203514 -2.278673 -1.337564 9 1 0 1.996691 -1.706230 0.279149 10 1 0 2.679022 0.894765 -1.255807 11 1 0 3.424567 -0.769561 -1.519894 12 1 0 0.751360 0.279389 -2.993771 13 1 0 -1.439347 -0.863706 -0.132735 14 1 0 -0.977855 0.579121 -1.181941 15 1 0 0.949808 1.194497 0.556023 16 1 0 0.463389 -0.256288 1.582756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386495 0.000000 3 C 2.431087 1.386495 0.000000 4 C 3.461911 2.921537 2.464679 0.000000 5 C 2.921537 2.683112 2.921537 1.386495 0.000000 6 C 2.464679 2.921537 3.461911 2.431087 1.386495 7 H 1.084916 2.163845 3.417343 4.262339 3.427338 8 H 2.126784 1.091888 2.126784 3.261727 2.801762 9 H 3.261727 2.801762 3.261727 2.126784 1.091888 10 H 2.784843 3.431010 3.726613 2.704317 2.148224 11 H 2.768817 3.427338 4.262339 3.417343 2.163845 12 H 1.086755 2.148224 2.704317 3.726613 3.431010 13 H 3.417343 2.163845 1.084916 2.768817 3.427338 14 H 2.704317 2.148224 1.086755 2.784843 3.431010 15 H 3.726613 3.431010 2.784843 1.086755 2.148224 16 H 4.262339 3.427338 2.768817 1.084916 2.163845 6 7 8 9 10 6 C 0.000000 7 H 2.768817 0.000000 8 H 3.261727 2.480471 0.000000 9 H 2.126784 3.561720 2.481318 0.000000 10 H 1.086755 3.227793 4.025610 3.096262 0.000000 11 H 1.084916 2.632921 3.561720 2.480471 1.842705 12 H 2.784843 1.842705 3.096262 4.025610 2.667412 13 H 4.262339 4.319544 2.480471 3.561720 4.616760 14 H 3.726613 3.780396 3.096262 4.025610 3.671217 15 H 2.704317 4.616760 4.025610 3.096262 2.522449 16 H 3.417343 5.058729 3.561720 2.480471 3.780396 11 12 13 14 15 11 H 0.000000 12 H 3.227793 0.000000 13 H 5.058729 3.780396 0.000000 14 H 4.616760 2.522449 1.842705 0.000000 15 H 3.780396 3.671217 3.227793 2.667412 0.000000 16 H 4.319544 4.616760 2.632921 3.227793 1.842705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215544 1.232339 -0.199392 2 6 0 0.000000 1.341556 0.458555 3 6 0 1.215544 1.232339 -0.199392 4 6 0 1.215544 -1.232339 -0.199392 5 6 0 0.000000 -1.341556 0.458555 6 6 0 -1.215544 -1.232339 -0.199392 7 1 0 -2.159772 1.316460 0.328244 8 1 0 0.000000 1.240659 1.545772 9 1 0 0.000000 -1.240659 1.545772 10 1 0 -1.261224 -1.333706 -1.280444 11 1 0 -2.159772 -1.316460 0.328244 12 1 0 -1.261224 1.333706 -1.280444 13 1 0 2.159772 1.316460 0.328244 14 1 0 1.261224 1.333706 -1.280444 15 1 0 1.261224 -1.333706 -1.280444 16 1 0 2.159772 -1.316460 0.328244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3965889 3.3213914 2.2021899 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4096580733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531653283 A.U. after 11 cycles Convg = 0.6696D-08 -V/T = 2.0103 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 0.005858260 -0.001924932 0.006320863 2 6 -0.007894181 0.005123040 -0.008381734 3 6 0.006263294 -0.001995138 0.005896478 4 6 -0.005166328 -0.005643865 -0.004408371 5 6 0.006536352 0.009729760 0.004628712 6 6 -0.005571362 -0.005573658 -0.003983986 7 1 -0.001083842 -0.000638222 -0.000352450 8 1 -0.004184128 -0.000262491 -0.003949919 9 1 0.003993466 0.002348077 0.003422931 10 1 0.000008604 -0.000057315 -0.000100829 11 1 0.000592958 -0.000102930 0.001159339 12 1 0.000113681 -0.000023771 -0.000006092 13 1 -0.000516208 -0.000736612 -0.000947203 14 1 -0.000003040 -0.000003539 0.000116206 15 1 -0.000108118 -0.000037083 0.000021469 16 1 0.001160592 -0.000201320 0.000564586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009729760 RMS 0.003826389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006476879 RMS 0.002491050 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00580 0.01205 0.01687 0.01962 0.02492 Eigenvalues --- 0.03682 0.04238 0.04620 0.05399 0.05562 Eigenvalues --- 0.05696 0.05935 0.06783 0.07296 0.07544 Eigenvalues --- 0.07976 0.07986 0.07998 0.08012 0.08541 Eigenvalues --- 0.08547 0.09224 0.13623 0.14887 0.15313 Eigenvalues --- 0.15344 0.18068 0.31071 0.34431 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38852 0.38942 0.40668 Eigenvalues --- 0.42583 0.470771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D19 D36 D40 1 0.22156 0.22156 0.22037 0.22037 0.22037 D15 D16 D37 D38 D12 1 0.22037 0.21919 0.21919 0.20995 0.20995 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9405 Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.00036 0.00000 0.04238 2 R2 0.00410 0.00000 -0.01355 0.01205 3 R3 0.00301 0.00000 0.00000 0.01687 4 R4 -0.05415 -0.00036 0.00000 0.01962 5 R5 0.00000 0.00000 0.00294 0.02492 6 R6 0.57911 0.46530 0.00000 0.03682 7 R7 -0.00410 0.00000 0.00000 0.00580 8 R8 -0.00301 0.00000 0.00000 0.04620 9 R9 -0.05415 -0.00036 0.00325 0.05399 10 R10 -0.00301 0.00000 0.00000 0.05562 11 R11 -0.00410 0.00000 0.00000 0.05696 12 R12 0.05415 0.00036 0.00000 0.05935 13 R13 0.00000 0.00000 0.00000 0.06783 14 R14 0.00301 0.00000 -0.00064 0.07296 15 R15 0.00410 0.00000 0.00000 0.07544 16 R16 -0.57911 -0.46530 0.00000 0.07976 17 A1 -0.02107 0.00583 0.00000 0.07986 18 A2 -0.00731 -0.03072 0.00000 0.07998 19 A3 -0.01484 -0.02704 -0.00036 0.08012 20 A4 0.00000 0.00000 -0.00084 0.08541 21 A5 -0.00900 0.01000 0.00000 0.08547 22 A6 0.00900 -0.01000 0.00000 0.09224 23 A7 -0.10922 -0.08906 0.00000 0.13623 24 A8 0.02107 -0.00583 -0.00810 0.14887 25 A9 0.00731 0.03072 0.00000 0.15313 26 A10 -0.03854 -0.10937 0.00000 0.15344 27 A11 -0.00048 0.01878 0.00000 0.18068 28 A12 0.01484 0.02704 0.00817 0.31071 29 A13 -0.10922 -0.08906 -0.00017 0.34431 30 A14 -0.00048 0.01878 0.00000 0.34436 31 A15 -0.03854 -0.10937 0.00000 0.34436 32 A16 0.00731 0.03072 0.00000 0.34436 33 A17 0.02107 -0.00583 0.00000 0.34441 34 A18 0.01484 0.02704 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00900 -0.01000 -0.00016 0.34441 37 A21 -0.00900 0.01000 0.00000 0.34598 38 A22 -0.00731 -0.03072 0.00000 0.38852 39 A23 -0.02107 0.00583 -0.00718 0.38942 40 A24 -0.01484 -0.02704 0.00000 0.40668 41 A25 0.10922 0.08906 0.00000 0.42583 42 A26 0.03854 0.10937 -0.01258 0.47077 43 A27 0.00048 -0.01878 0.000001000.00000 44 A28 0.10922 0.08906 0.000001000.00000 45 A29 0.00048 -0.01878 0.000001000.00000 46 A30 0.03854 0.10937 0.000001000.00000 47 D1 0.17103 0.23589 0.000001000.00000 48 D2 0.16961 0.23747 0.000001000.00000 49 D3 -0.00544 0.02217 0.000001000.00000 50 D4 -0.00686 0.02375 0.000001000.00000 51 D5 0.05931 0.04836 0.000001000.00000 52 D6 0.17103 0.23589 0.000001000.00000 53 D7 -0.00544 0.02217 0.000001000.00000 54 D8 0.05789 0.04993 0.000001000.00000 55 D9 0.16961 0.23747 0.000001000.00000 56 D10 -0.00686 0.02375 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00972 0.02005 0.000001000.00000 59 D13 -0.00031 0.03420 0.000001000.00000 60 D14 0.00031 -0.03420 0.000001000.00000 61 D15 -0.00941 -0.01415 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00972 -0.02005 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00941 0.01415 0.000001000.00000 66 D20 -0.05931 -0.04836 0.000001000.00000 67 D21 -0.05789 -0.04993 0.000001000.00000 68 D22 0.00544 -0.02217 0.000001000.00000 69 D23 0.00686 -0.02375 0.000001000.00000 70 D24 -0.17103 -0.23589 0.000001000.00000 71 D25 -0.16961 -0.23747 0.000001000.00000 72 D26 0.00544 -0.02217 0.000001000.00000 73 D27 -0.17103 -0.23589 0.000001000.00000 74 D28 0.00686 -0.02375 0.000001000.00000 75 D29 -0.16961 -0.23747 0.000001000.00000 76 D30 0.05931 0.04836 0.000001000.00000 77 D31 0.05789 0.04993 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00972 0.02005 0.000001000.00000 80 D34 -0.00031 0.03420 0.000001000.00000 81 D35 0.00031 -0.03420 0.000001000.00000 82 D36 -0.00941 -0.01415 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00972 -0.02005 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00941 0.01415 0.000001000.00000 87 D41 -0.05931 -0.04836 0.000001000.00000 88 D42 -0.05789 -0.04993 0.000001000.00000 RFO step: Lambda0=4.238343162D-02 Lambda=-9.87557106D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.06311619 RMS(Int)= 0.00210706 Iteration 2 RMS(Cart)= 0.00316260 RMS(Int)= 0.00045052 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00045050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045050 ClnCor: largest displacement from symmetrization is 1.38D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62010 -0.00201 0.00000 -0.00015 -0.00015 2.61995 R2 2.05019 -0.00006 0.00000 -0.00056 -0.00056 2.04963 R3 2.05367 -0.00003 0.00000 -0.00025 -0.00025 2.05342 R4 2.62010 -0.00201 0.00000 -0.00015 -0.00015 2.61995 R5 2.06337 -0.00160 0.00000 0.00149 0.00149 2.06485 R6 4.65757 0.00100 0.00000 -0.17434 -0.17434 4.48322 R7 2.05019 -0.00006 0.00000 -0.00056 -0.00056 2.04963 R8 2.05367 -0.00003 0.00000 -0.00025 -0.00025 2.05342 R9 2.62010 -0.00201 0.00000 -0.00015 -0.00015 2.61995 R10 2.05367 -0.00003 0.00000 -0.00025 -0.00025 2.05342 R11 2.05019 -0.00006 0.00000 -0.00056 -0.00056 2.04963 R12 2.62010 -0.00201 0.00000 -0.00015 -0.00015 2.61995 R13 2.06337 -0.00160 0.00000 0.00149 0.00149 2.06485 R14 2.05367 -0.00003 0.00000 -0.00025 -0.00025 2.05342 R15 2.05019 -0.00006 0.00000 -0.00056 -0.00056 2.04963 R16 4.65757 0.00100 0.00000 -0.17434 -0.17434 4.48322 A1 2.12483 -0.00079 0.00000 -0.00482 -0.00564 2.11919 A2 2.09619 0.00005 0.00000 0.00207 0.00307 2.09926 A3 2.02636 0.00030 0.00000 -0.00082 -0.00102 2.02534 A4 2.13793 0.00413 0.00000 -0.00016 -0.00064 2.13729 A5 2.05469 -0.00222 0.00000 -0.00514 -0.00531 2.04938 A6 2.05469 -0.00222 0.00000 -0.00514 -0.00531 2.04938 A7 1.64965 0.00311 0.00000 0.05880 0.05805 1.70770 A8 2.12483 -0.00079 0.00000 -0.00482 -0.00564 2.11919 A9 2.09619 0.00005 0.00000 0.00207 0.00307 2.09926 A10 1.64841 0.00296 0.00000 0.00903 0.00933 1.65774 A11 1.66421 -0.00470 0.00000 -0.05858 -0.05840 1.60581 A12 2.02636 0.00030 0.00000 -0.00082 -0.00102 2.02534 A13 1.64965 0.00311 0.00000 0.05880 0.05805 1.70770 A14 1.66421 -0.00470 0.00000 -0.05858 -0.05840 1.60581 A15 1.64841 0.00296 0.00000 0.00903 0.00933 1.65774 A16 2.09619 0.00005 0.00000 0.00207 0.00307 2.09926 A17 2.12483 -0.00079 0.00000 -0.00482 -0.00564 2.11919 A18 2.02636 0.00030 0.00000 -0.00082 -0.00102 2.02534 A19 2.13793 0.00413 0.00000 -0.00016 -0.00064 2.13729 A20 2.05469 -0.00222 0.00000 -0.00514 -0.00531 2.04938 A21 2.05469 -0.00222 0.00000 -0.00514 -0.00531 2.04938 A22 2.09619 0.00005 0.00000 0.00207 0.00307 2.09926 A23 2.12483 -0.00079 0.00000 -0.00482 -0.00564 2.11919 A24 2.02636 0.00030 0.00000 -0.00082 -0.00102 2.02534 A25 1.64965 0.00311 0.00000 0.05880 0.05805 1.70770 A26 1.64841 0.00296 0.00000 0.00903 0.00933 1.65774 A27 1.66421 -0.00470 0.00000 -0.05858 -0.05840 1.60581 A28 1.64965 0.00311 0.00000 0.05880 0.05805 1.70770 A29 1.66421 -0.00470 0.00000 -0.05858 -0.05840 1.60581 A30 1.64841 0.00296 0.00000 0.00903 0.00933 1.65774 D1 3.13789 -0.00112 0.00000 -0.06162 -0.06191 3.07597 D2 0.28758 0.00057 0.00000 -0.01941 -0.01954 0.26804 D3 -0.29909 -0.00286 0.00000 -0.07609 -0.07616 -0.37525 D4 3.13379 -0.00117 0.00000 -0.03387 -0.03379 3.10000 D5 -1.42628 0.00648 0.00000 0.10895 0.10908 -1.31720 D6 -3.13789 0.00112 0.00000 0.06162 0.06191 -3.07597 D7 0.29909 0.00286 0.00000 0.07609 0.07616 0.37525 D8 1.42402 0.00479 0.00000 0.06673 0.06671 1.49074 D9 -0.28758 -0.00057 0.00000 0.01941 0.01954 -0.26804 D10 -3.13379 0.00117 0.00000 0.03387 0.03379 -3.10000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10915 -0.00016 0.00000 0.00263 0.00161 2.11076 D13 -2.13590 -0.00007 0.00000 -0.00477 -0.00563 -2.14153 D14 2.13590 0.00007 0.00000 0.00477 0.00563 2.14153 D15 -2.03814 -0.00009 0.00000 0.00740 0.00724 -2.03090 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10915 0.00016 0.00000 -0.00263 -0.00161 -2.11076 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03814 0.00009 0.00000 -0.00740 -0.00724 2.03090 D20 1.42628 -0.00648 0.00000 -0.10895 -0.10908 1.31720 D21 -1.42402 -0.00479 0.00000 -0.06673 -0.06671 -1.49074 D22 -0.29909 -0.00286 0.00000 -0.07609 -0.07616 -0.37525 D23 3.13379 -0.00117 0.00000 -0.03387 -0.03379 3.10000 D24 3.13789 -0.00112 0.00000 -0.06162 -0.06191 3.07597 D25 0.28758 0.00057 0.00000 -0.01941 -0.01954 0.26804 D26 0.29909 0.00286 0.00000 0.07609 0.07616 0.37525 D27 -3.13789 0.00112 0.00000 0.06162 0.06191 -3.07597 D28 -3.13379 0.00117 0.00000 0.03387 0.03379 -3.10000 D29 -0.28758 -0.00057 0.00000 0.01941 0.01954 -0.26804 D30 1.42628 -0.00648 0.00000 -0.10895 -0.10908 1.31720 D31 -1.42402 -0.00479 0.00000 -0.06673 -0.06671 -1.49074 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10915 0.00016 0.00000 -0.00263 -0.00161 -2.11076 D34 2.13590 0.00007 0.00000 0.00477 0.00563 2.14153 D35 -2.13590 -0.00007 0.00000 -0.00477 -0.00563 -2.14153 D36 2.03814 0.00009 0.00000 -0.00740 -0.00724 2.03090 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10915 -0.00016 0.00000 0.00263 0.00161 2.11076 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03814 -0.00009 0.00000 0.00740 0.00724 -2.03090 D41 -1.42628 0.00648 0.00000 0.10895 0.10908 -1.31720 D42 1.42402 0.00479 0.00000 0.06673 0.06671 1.49074 Item Value Threshold Converged? Maximum Force 0.006477 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.174419 0.001800 NO RMS Displacement 0.062990 0.001200 NO Predicted change in Energy=-5.507825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922186 -0.728431 -2.600020 2 6 0 0.008847 -1.245669 -1.694245 3 6 0 -0.744011 -0.439622 -0.854218 4 6 0 0.970469 0.107698 0.691542 5 6 0 1.996800 -0.611047 0.098077 6 6 0 2.636666 -0.181111 -1.054259 7 1 0 1.545652 -1.376194 -3.206724 8 1 0 0.111215 -2.298997 -1.422292 9 1 0 2.087365 -1.668142 0.359388 10 1 0 2.609566 0.867685 -1.337180 11 1 0 3.396255 -0.785418 -1.538236 12 1 0 0.840111 0.302815 -2.932505 13 1 0 -1.409562 -0.863955 -0.110323 14 1 0 -0.908370 0.605887 -1.100489 15 1 0 0.861085 1.170757 0.494836 16 1 0 0.441041 -0.273179 1.558165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386417 0.000000 3 C 2.430524 1.386417 0.000000 4 C 3.396443 2.906596 2.372420 0.000000 5 C 2.906596 2.750840 2.906596 1.386417 0.000000 6 C 2.372420 2.906596 3.396443 2.430524 1.386417 7 H 1.084618 2.160185 3.413796 4.210612 3.422090 8 H 2.124004 1.092674 2.124004 3.316443 2.952309 9 H 3.316443 2.952309 3.316443 2.124004 1.092674 10 H 2.643785 3.370089 3.631636 2.716603 2.149905 11 H 2.692888 3.422090 4.210612 3.413796 2.160185 12 H 1.086624 2.149905 2.716603 3.631636 3.370089 13 H 3.413796 2.160185 1.084618 2.692888 3.422090 14 H 2.716603 2.149905 1.086624 2.643785 3.370089 15 H 3.631636 3.370089 2.643785 1.086624 2.149905 16 H 4.210612 3.422090 2.692888 1.084618 2.160185 6 7 8 9 10 6 C 0.000000 7 H 2.692888 0.000000 8 H 3.316443 2.468475 0.000000 9 H 2.124004 3.618818 2.734508 0.000000 10 H 1.086624 3.108393 4.034461 3.095393 0.000000 11 H 1.084618 2.560781 3.618818 2.468475 1.841753 12 H 2.643785 1.841753 3.095393 4.034461 2.448491 13 H 4.210612 4.310844 2.468475 3.618818 4.545013 14 H 3.631636 3.793032 3.095393 4.034461 3.535595 15 H 2.716603 4.545013 4.034461 3.095393 2.550553 16 H 3.413796 5.014078 3.618818 2.468475 3.793032 11 12 13 14 15 11 H 0.000000 12 H 3.108393 0.000000 13 H 5.014078 3.793032 0.000000 14 H 4.545013 2.550553 1.841753 0.000000 15 H 3.793032 3.535595 3.108393 2.448491 0.000000 16 H 4.310844 4.545013 2.560781 3.108393 1.841753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215262 1.186210 0.194286 2 6 0 0.000000 1.375420 -0.445628 3 6 0 -1.215262 1.186210 0.194286 4 6 0 -1.215262 -1.186210 0.194286 5 6 0 0.000000 -1.375420 -0.445628 6 6 0 1.215262 -1.186210 0.194286 7 1 0 2.155422 1.280391 -0.338279 8 1 0 0.000000 1.367254 -1.538271 9 1 0 0.000000 -1.367254 -1.538271 10 1 0 1.275277 -1.224246 1.278584 11 1 0 2.155422 -1.280391 -0.338279 12 1 0 1.275277 1.224246 1.278584 13 1 0 -2.155422 1.280391 -0.338279 14 1 0 -1.275277 1.224246 1.278584 15 1 0 -1.275277 -1.224246 1.278584 16 1 0 -2.155422 -1.280391 -0.338279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4111780 3.4203703 2.2407852 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6371496887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537303295 A.U. after 13 cycles Convg = 0.2329D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006376250 -0.000822332 0.005423342 2 6 -0.004576748 0.002557249 -0.004791108 3 6 0.005590170 -0.000686077 0.006246977 4 6 -0.005902936 -0.004355070 -0.004115110 5 6 0.003862883 0.005251468 0.002817992 6 6 -0.005116857 -0.004491324 -0.004938745 7 1 -0.002058499 -0.000642584 -0.001913125 8 1 -0.003057605 0.000680184 -0.003030710 9 1 0.002763362 0.002538437 0.002217425 10 1 0.000875628 0.000062585 0.000759145 11 1 0.002107510 0.000687349 0.001842913 12 1 -0.000774742 -0.000464270 -0.000728815 13 1 -0.002112457 -0.000633231 -0.001856588 14 1 -0.000839940 -0.000452969 -0.000660503 15 1 0.000810431 0.000073885 0.000827458 16 1 0.002053551 0.000696702 0.001899450 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376250 RMS 0.003097332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004091201 RMS 0.001736760 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 --- 0.00575 0.01072 0.01592 0.01974 0.02481 Eigenvalues --- 0.03811 0.04196 0.04858 0.05448 0.05613 Eigenvalues --- 0.05778 0.05994 0.06689 0.07056 0.07153 Eigenvalues --- 0.08087 0.08119 0.08128 0.08136 0.08694 Eigenvalues --- 0.08808 0.08864 0.14410 0.14878 0.15147 Eigenvalues --- 0.15159 0.18497 0.30890 0.34431 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38798 0.38816 0.40672 Eigenvalues --- 0.42484 0.469841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.22047 0.22047 0.21884 0.21884 0.21884 D15 D37 D16 D38 D33 1 0.21884 0.21721 0.21721 0.21068 0.21068 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9147 Tangent TS vect // Eig F Eigenval 1 R1 0.05388 0.00052 0.00000 0.04196 2 R2 0.00410 0.00000 -0.00954 0.01072 3 R3 0.00301 0.00000 0.00000 0.01592 4 R4 -0.05388 -0.00052 0.00000 0.01974 5 R5 0.00000 0.00000 0.00123 0.02481 6 R6 0.58059 0.44133 0.00000 0.03811 7 R7 -0.00410 0.00000 0.00000 0.00575 8 R8 -0.00301 0.00000 0.00000 0.04858 9 R9 -0.05388 -0.00052 0.00000 0.05448 10 R10 -0.00301 0.00000 0.00022 0.05613 11 R11 -0.00410 0.00000 0.00000 0.05778 12 R12 0.05388 0.00052 0.00000 0.05994 13 R13 0.00000 0.00000 0.00000 0.06689 14 R14 0.00301 0.00000 0.00185 0.07056 15 R15 0.00410 0.00000 0.00000 0.07153 16 R16 -0.58059 -0.44133 -0.00048 0.08087 17 A1 -0.02537 0.02127 0.00000 0.08119 18 A2 -0.00597 -0.03953 0.00000 0.08128 19 A3 -0.01404 -0.03415 0.00000 0.08136 20 A4 0.00000 0.00000 -0.00018 0.08694 21 A5 -0.00831 0.01167 0.00000 0.08808 22 A6 0.00831 -0.01167 0.00000 0.08864 23 A7 -0.10902 -0.08499 0.00000 0.14410 24 A8 0.02537 -0.02127 -0.00697 0.14878 25 A9 0.00597 0.03953 0.00000 0.15147 26 A10 -0.03992 -0.11198 0.00000 0.15159 27 A11 0.00052 0.02661 0.00000 0.18497 28 A12 0.01404 0.03415 0.00540 0.30890 29 A13 -0.10902 -0.08499 -0.00007 0.34431 30 A14 0.00052 0.02661 0.00000 0.34436 31 A15 -0.03992 -0.11198 0.00000 0.34436 32 A16 0.00597 0.03953 0.00000 0.34436 33 A17 0.02537 -0.02127 0.00000 0.34441 34 A18 0.01404 0.03415 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00831 -0.01167 0.00048 0.34442 37 A21 -0.00831 0.01167 0.00000 0.34598 38 A22 -0.00597 -0.03953 0.00000 0.38798 39 A23 -0.02537 0.02127 -0.00691 0.38816 40 A24 -0.01404 -0.03415 0.00000 0.40672 41 A25 0.10902 0.08499 0.00000 0.42484 42 A26 0.03992 0.11198 -0.00660 0.46984 43 A27 -0.00052 -0.02661 0.000001000.00000 44 A28 0.10902 0.08499 0.000001000.00000 45 A29 -0.00052 -0.02661 0.000001000.00000 46 A30 0.03992 0.11198 0.000001000.00000 47 D1 0.16998 0.24003 0.000001000.00000 48 D2 0.16848 0.24213 0.000001000.00000 49 D3 -0.00614 0.03338 0.000001000.00000 50 D4 -0.00764 0.03548 0.000001000.00000 51 D5 0.05795 0.04518 0.000001000.00000 52 D6 0.16998 0.24003 0.000001000.00000 53 D7 -0.00614 0.03338 0.000001000.00000 54 D8 0.05645 0.04728 0.000001000.00000 55 D9 0.16848 0.24213 0.000001000.00000 56 D10 -0.00764 0.03548 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00728 0.03454 0.000001000.00000 59 D13 0.00363 0.06278 0.000001000.00000 60 D14 -0.00363 -0.06278 0.000001000.00000 61 D15 -0.01092 -0.02823 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00728 -0.03454 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01092 0.02823 0.000001000.00000 66 D20 -0.05795 -0.04518 0.000001000.00000 67 D21 -0.05645 -0.04728 0.000001000.00000 68 D22 0.00614 -0.03338 0.000001000.00000 69 D23 0.00764 -0.03548 0.000001000.00000 70 D24 -0.16998 -0.24003 0.000001000.00000 71 D25 -0.16848 -0.24213 0.000001000.00000 72 D26 0.00614 -0.03338 0.000001000.00000 73 D27 -0.16998 -0.24003 0.000001000.00000 74 D28 0.00764 -0.03548 0.000001000.00000 75 D29 -0.16848 -0.24213 0.000001000.00000 76 D30 0.05795 0.04518 0.000001000.00000 77 D31 0.05645 0.04728 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00728 0.03454 0.000001000.00000 80 D34 0.00363 0.06278 0.000001000.00000 81 D35 -0.00363 -0.06278 0.000001000.00000 82 D36 -0.01092 -0.02823 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00728 -0.03454 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01092 0.02823 0.000001000.00000 87 D41 -0.05795 -0.04518 0.000001000.00000 88 D42 -0.05645 -0.04728 0.000001000.00000 RFO step: Lambda0=4.196368881D-02 Lambda=-6.11768470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.05489122 RMS(Int)= 0.00207312 Iteration 2 RMS(Cart)= 0.00277129 RMS(Int)= 0.00067641 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00067640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067640 ClnCor: largest displacement from symmetrization is 1.06D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61995 -0.00007 0.00000 0.00400 0.00400 2.62395 R2 2.04963 0.00027 0.00000 0.00088 0.00088 2.05051 R3 2.05342 -0.00016 0.00000 -0.00077 -0.00077 2.05265 R4 2.61995 -0.00007 0.00000 0.00400 0.00400 2.62395 R5 2.06485 -0.00170 0.00000 0.00014 0.00014 2.06500 R6 4.48322 0.00101 0.00000 -0.18031 -0.18031 4.30292 R7 2.04963 0.00027 0.00000 0.00088 0.00088 2.05051 R8 2.05342 -0.00016 0.00000 -0.00077 -0.00077 2.05265 R9 2.61995 -0.00007 0.00000 0.00400 0.00400 2.62395 R10 2.05342 -0.00016 0.00000 -0.00077 -0.00077 2.05265 R11 2.04963 0.00027 0.00000 0.00088 0.00088 2.05051 R12 2.61995 -0.00007 0.00000 0.00400 0.00400 2.62395 R13 2.06485 -0.00170 0.00000 0.00014 0.00014 2.06500 R14 2.05342 -0.00016 0.00000 -0.00077 -0.00077 2.05265 R15 2.04963 0.00027 0.00000 0.00088 0.00088 2.05051 R16 4.48322 0.00101 0.00000 -0.18031 -0.18031 4.30292 A1 2.11919 -0.00069 0.00000 -0.00652 -0.00869 2.11051 A2 2.09926 -0.00020 0.00000 -0.00371 -0.00347 2.09579 A3 2.02534 0.00006 0.00000 -0.00723 -0.00719 2.01815 A4 2.13729 0.00228 0.00000 -0.00454 -0.00500 2.13229 A5 2.04938 -0.00119 0.00000 -0.00255 -0.00260 2.04678 A6 2.04938 -0.00119 0.00000 -0.00255 -0.00260 2.04678 A7 1.70770 0.00177 0.00000 0.05541 0.05455 1.76224 A8 2.11919 -0.00069 0.00000 -0.00652 -0.00869 2.11051 A9 2.09926 -0.00020 0.00000 -0.00371 -0.00347 2.09579 A10 1.65774 0.00326 0.00000 0.03710 0.03729 1.69502 A11 1.60581 -0.00235 0.00000 -0.03687 -0.03644 1.56937 A12 2.02534 0.00006 0.00000 -0.00723 -0.00719 2.01815 A13 1.70770 0.00177 0.00000 0.05541 0.05455 1.76224 A14 1.60581 -0.00235 0.00000 -0.03687 -0.03644 1.56937 A15 1.65774 0.00326 0.00000 0.03710 0.03729 1.69502 A16 2.09926 -0.00020 0.00000 -0.00371 -0.00347 2.09579 A17 2.11919 -0.00069 0.00000 -0.00652 -0.00869 2.11051 A18 2.02534 0.00006 0.00000 -0.00723 -0.00719 2.01815 A19 2.13729 0.00228 0.00000 -0.00454 -0.00500 2.13229 A20 2.04938 -0.00119 0.00000 -0.00255 -0.00260 2.04678 A21 2.04938 -0.00119 0.00000 -0.00255 -0.00260 2.04678 A22 2.09926 -0.00020 0.00000 -0.00371 -0.00347 2.09579 A23 2.11919 -0.00069 0.00000 -0.00652 -0.00869 2.11051 A24 2.02534 0.00006 0.00000 -0.00723 -0.00719 2.01815 A25 1.70770 0.00177 0.00000 0.05541 0.05455 1.76224 A26 1.65774 0.00326 0.00000 0.03710 0.03729 1.69502 A27 1.60581 -0.00235 0.00000 -0.03687 -0.03644 1.56937 A28 1.70770 0.00177 0.00000 0.05541 0.05455 1.76224 A29 1.60581 -0.00235 0.00000 -0.03687 -0.03644 1.56937 A30 1.65774 0.00326 0.00000 0.03710 0.03729 1.69502 D1 3.07597 0.00079 0.00000 -0.02609 -0.02654 3.04944 D2 0.26804 0.00137 0.00000 0.00741 0.00711 0.27515 D3 -0.37525 -0.00235 0.00000 -0.09418 -0.09409 -0.46934 D4 3.10000 -0.00176 0.00000 -0.06068 -0.06044 3.03956 D5 -1.31720 0.00409 0.00000 0.10483 0.10493 -1.21227 D6 -3.07597 -0.00079 0.00000 0.02609 0.02654 -3.04944 D7 0.37525 0.00235 0.00000 0.09418 0.09409 0.46934 D8 1.49074 0.00351 0.00000 0.07133 0.07128 1.56202 D9 -0.26804 -0.00137 0.00000 -0.00741 -0.00711 -0.27515 D10 -3.10000 0.00176 0.00000 0.06068 0.06044 -3.03956 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11076 -0.00041 0.00000 -0.00363 -0.00448 2.10628 D13 -2.14153 -0.00035 0.00000 -0.01209 -0.01369 -2.15522 D14 2.14153 0.00035 0.00000 0.01209 0.01369 2.15522 D15 -2.03090 -0.00006 0.00000 0.00846 0.00921 -2.02168 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.11076 0.00041 0.00000 0.00363 0.00448 -2.10628 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03090 0.00006 0.00000 -0.00846 -0.00921 2.02168 D20 1.31720 -0.00409 0.00000 -0.10483 -0.10493 1.21227 D21 -1.49074 -0.00351 0.00000 -0.07133 -0.07128 -1.56202 D22 -0.37525 -0.00235 0.00000 -0.09418 -0.09409 -0.46934 D23 3.10000 -0.00176 0.00000 -0.06068 -0.06044 3.03956 D24 3.07597 0.00079 0.00000 -0.02609 -0.02654 3.04944 D25 0.26804 0.00137 0.00000 0.00741 0.00711 0.27515 D26 0.37525 0.00235 0.00000 0.09418 0.09409 0.46934 D27 -3.07597 -0.00079 0.00000 0.02609 0.02654 -3.04944 D28 -3.10000 0.00176 0.00000 0.06068 0.06044 -3.03956 D29 -0.26804 -0.00137 0.00000 -0.00741 -0.00711 -0.27515 D30 1.31720 -0.00409 0.00000 -0.10483 -0.10493 1.21227 D31 -1.49074 -0.00351 0.00000 -0.07133 -0.07128 -1.56202 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.11076 0.00041 0.00000 0.00363 0.00448 -2.10628 D34 2.14153 0.00035 0.00000 0.01209 0.01369 2.15522 D35 -2.14153 -0.00035 0.00000 -0.01209 -0.01369 -2.15522 D36 2.03090 0.00006 0.00000 -0.00846 -0.00921 2.02168 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.11076 -0.00041 0.00000 -0.00363 -0.00448 2.10628 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03090 -0.00006 0.00000 0.00846 0.00921 -2.02168 D41 -1.31720 0.00409 0.00000 0.10483 0.10493 -1.21227 D42 1.49074 0.00351 0.00000 0.07133 0.07128 1.56202 Item Value Threshold Converged? Maximum Force 0.004091 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.170427 0.001800 NO RMS Displacement 0.054651 0.001200 NO Predicted change in Energy=-3.575791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957334 -0.723436 -2.567552 2 6 0 -0.012337 -1.236007 -1.716061 3 6 0 -0.709110 -0.434584 -0.821492 4 6 0 0.936416 0.090724 0.662101 5 6 0 2.015066 -0.588791 0.111828 6 6 0 2.602861 -0.198128 -1.083959 7 1 0 1.548950 -1.379230 -3.197894 8 1 0 0.021029 -2.308027 -1.506872 9 1 0 2.174041 -1.620711 0.434265 10 1 0 2.554879 0.839795 -1.400627 11 1 0 3.388804 -0.791885 -1.539097 12 1 0 0.911595 0.315202 -2.882198 13 1 0 -1.401162 -0.867875 -0.106838 14 1 0 -0.852513 0.620983 -1.033809 15 1 0 0.790771 1.145575 0.447763 16 1 0 0.438692 -0.280530 1.551959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388534 0.000000 3 C 2.430884 1.388534 0.000000 4 C 3.330758 2.883748 2.277005 0.000000 5 C 2.883748 2.805429 2.883748 1.388534 0.000000 6 C 2.277005 2.883748 3.330758 2.430884 1.388534 7 H 1.085084 2.157303 3.411522 4.175587 3.434577 8 H 2.124297 1.092749 2.124297 3.361009 3.090655 9 H 3.361009 3.090655 3.361009 2.124297 1.092749 10 H 2.521419 3.316481 3.551488 2.726789 2.149366 11 H 2.640918 3.434577 4.175587 3.411522 2.157303 12 H 1.086215 2.149366 2.726789 3.551488 3.316481 13 H 3.411522 2.157303 1.085084 2.640918 3.434577 14 H 2.726789 2.149366 1.086215 2.521419 3.316481 15 H 3.551488 3.316481 2.521419 1.086215 2.149366 16 H 4.175587 3.434577 2.640918 1.085084 2.157303 6 7 8 9 10 6 C 0.000000 7 H 2.640918 0.000000 8 H 3.361009 2.461049 0.000000 9 H 2.124297 3.693458 2.979241 0.000000 10 H 1.086215 3.027562 4.042334 3.092889 0.000000 11 H 1.085084 2.545907 3.693458 2.461049 1.837658 12 H 2.521419 1.837658 3.092889 4.042334 2.273903 13 H 4.175587 4.303403 2.461049 3.693458 4.498921 14 H 3.551488 3.801466 3.092889 4.042334 3.434058 15 H 2.726789 4.498921 4.042334 3.092889 2.573349 16 H 3.411522 5.000092 3.693458 2.461049 3.801466 11 12 13 14 15 11 H 0.000000 12 H 3.027562 0.000000 13 H 5.000092 3.801466 0.000000 14 H 4.498921 2.573349 1.837658 0.000000 15 H 3.801466 3.434058 3.027562 2.273903 0.000000 16 H 4.303403 4.498921 2.545907 3.027562 1.837658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215442 1.138503 0.187188 2 6 0 0.000000 1.402715 -0.429999 3 6 0 -1.215442 1.138503 0.187188 4 6 0 -1.215442 -1.138503 0.187188 5 6 0 0.000000 -1.402715 -0.429999 6 6 0 1.215442 -1.138503 0.187188 7 1 0 2.151701 1.272954 -0.344553 8 1 0 0.000000 1.489621 -1.519286 9 1 0 0.000000 -1.489621 -1.519286 10 1 0 1.286674 -1.136951 1.271064 11 1 0 2.151701 -1.272954 -0.344553 12 1 0 1.286674 1.136951 1.271064 13 1 0 -2.151701 1.272954 -0.344553 14 1 0 -1.286674 1.136951 1.271064 15 1 0 -1.286674 -1.136951 1.271064 16 1 0 -2.151701 -1.272954 -0.344553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4328858 3.5239164 2.2774642 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8816649201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540906608 A.U. after 11 cycles Convg = 0.7068D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004877284 -0.000747107 0.003652169 2 6 -0.002243285 0.001164696 -0.002333673 3 6 0.003768078 -0.000554843 0.004814369 4 6 -0.004516484 -0.003199559 -0.002654921 5 6 0.001909149 0.002490295 0.001410126 6 6 -0.003407277 -0.003391822 -0.003817121 7 1 -0.002116240 -0.000380395 -0.002242475 8 1 -0.001797799 0.001054193 -0.001890220 9 1 0.001508559 0.002109696 0.001090764 10 1 0.001527435 0.000403435 0.001406876 11 1 0.002332811 0.001039894 0.001768751 12 1 -0.001527387 -0.000571768 -0.001347326 13 1 -0.002397559 -0.000331633 -0.001947715 14 1 -0.001511799 -0.000574470 -0.001363658 15 1 0.001543023 0.000400734 0.001390543 16 1 0.002051491 0.001088656 0.002063511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877284 RMS 0.002267285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002650913 RMS 0.001221630 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 --- 0.00574 0.01050 0.01491 0.01987 0.02484 Eigenvalues --- 0.03929 0.04113 0.05026 0.05363 0.05812 Eigenvalues --- 0.06053 0.06116 0.06593 0.06729 0.06773 Eigenvalues --- 0.08073 0.08088 0.08230 0.08268 0.08640 Eigenvalues --- 0.08878 0.09311 0.14972 0.14993 0.15001 Eigenvalues --- 0.15225 0.18913 0.30674 0.34432 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38673 0.38758 0.40683 Eigenvalues --- 0.42349 0.468781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D40 D15 D36 1 0.21951 0.21951 0.21716 0.21716 0.21716 D19 D37 D16 D33 D17 1 0.21716 0.21481 0.21481 0.21130 0.21130 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8601 Tangent TS vect // Eig F Eigenval 1 R1 0.05349 0.00049 0.00000 0.04113 2 R2 0.00410 0.00000 -0.00554 0.01050 3 R3 0.00301 0.00000 0.00000 0.01491 4 R4 -0.05349 -0.00049 0.00000 0.01987 5 R5 0.00000 0.00000 0.00054 0.02484 6 R6 0.58204 0.39636 0.00000 0.03929 7 R7 -0.00410 0.00000 0.00000 0.00574 8 R8 -0.00301 0.00000 0.00000 0.05026 9 R9 -0.05349 -0.00049 0.00000 0.05363 10 R10 -0.00301 0.00000 0.00314 0.05812 11 R11 -0.00410 0.00000 0.00000 0.06053 12 R12 0.05349 0.00049 0.00000 0.06116 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00301 0.00000 0.00000 0.06729 15 R15 0.00410 0.00000 0.00215 0.06773 16 R16 -0.58204 -0.39636 0.00000 0.08073 17 A1 -0.03298 0.03805 -0.00109 0.08088 18 A2 -0.00733 -0.05318 0.00000 0.08230 19 A3 -0.01532 -0.04206 0.00000 0.08268 20 A4 0.00000 0.00000 0.00000 0.08640 21 A5 -0.00743 0.01325 0.00121 0.08878 22 A6 0.00743 -0.01325 0.00000 0.09311 23 A7 -0.10902 -0.07690 -0.00473 0.14972 24 A8 0.03298 -0.03805 0.00000 0.14993 25 A9 0.00733 0.05318 0.00000 0.15001 26 A10 -0.04129 -0.11313 0.00000 0.15225 27 A11 0.00082 0.04299 0.00000 0.18913 28 A12 0.01532 0.04206 0.00384 0.30674 29 A13 -0.10902 -0.07690 0.00013 0.34432 30 A14 0.00082 0.04299 0.00000 0.34436 31 A15 -0.04129 -0.11313 0.00000 0.34436 32 A16 0.00733 0.05318 0.00000 0.34436 33 A17 0.03298 -0.03805 0.00000 0.34441 34 A18 0.01532 0.04206 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00743 -0.01325 0.00062 0.34442 37 A21 -0.00743 0.01325 0.00000 0.34598 38 A22 -0.00733 -0.05318 -0.00577 0.38673 39 A23 -0.03298 0.03805 0.00000 0.38758 40 A24 -0.01532 -0.04206 0.00000 0.40683 41 A25 0.10902 0.07690 0.00000 0.42349 42 A26 0.04129 0.11313 -0.00352 0.46878 43 A27 -0.00082 -0.04299 0.000001000.00000 44 A28 0.10902 0.07690 0.000001000.00000 45 A29 -0.00082 -0.04299 0.000001000.00000 46 A30 0.04129 0.11313 0.000001000.00000 47 D1 0.16827 0.24362 0.000001000.00000 48 D2 0.16679 0.24624 0.000001000.00000 49 D3 -0.00662 0.05802 0.000001000.00000 50 D4 -0.00809 0.06065 0.000001000.00000 51 D5 0.05639 0.03977 0.000001000.00000 52 D6 0.16827 0.24362 0.000001000.00000 53 D7 -0.00662 0.05802 0.000001000.00000 54 D8 0.05492 0.04240 0.000001000.00000 55 D9 0.16679 0.24624 0.000001000.00000 56 D10 -0.00809 0.06065 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00466 0.05544 0.000001000.00000 59 D13 0.00849 0.09718 0.000001000.00000 60 D14 -0.00849 -0.09718 0.000001000.00000 61 D15 -0.01315 -0.04174 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00466 -0.05544 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01315 0.04174 0.000001000.00000 66 D20 -0.05639 -0.03977 0.000001000.00000 67 D21 -0.05492 -0.04240 0.000001000.00000 68 D22 0.00662 -0.05802 0.000001000.00000 69 D23 0.00809 -0.06065 0.000001000.00000 70 D24 -0.16827 -0.24362 0.000001000.00000 71 D25 -0.16679 -0.24624 0.000001000.00000 72 D26 0.00662 -0.05802 0.000001000.00000 73 D27 -0.16827 -0.24362 0.000001000.00000 74 D28 0.00809 -0.06065 0.000001000.00000 75 D29 -0.16679 -0.24624 0.000001000.00000 76 D30 0.05639 0.03977 0.000001000.00000 77 D31 0.05492 0.04240 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00466 0.05544 0.000001000.00000 80 D34 0.00849 0.09718 0.000001000.00000 81 D35 -0.00849 -0.09718 0.000001000.00000 82 D36 -0.01315 -0.04174 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00466 -0.05544 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01315 0.04174 0.000001000.00000 87 D41 -0.05639 -0.03977 0.000001000.00000 88 D42 -0.05492 -0.04240 0.000001000.00000 RFO step: Lambda0=4.112694744D-02 Lambda=-2.86979461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03545743 RMS(Int)= 0.00154525 Iteration 2 RMS(Cart)= 0.00158535 RMS(Int)= 0.00084528 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00084528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084528 ClnCor: largest displacement from symmetrization is 1.81D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00058 0.00000 0.00608 0.00608 2.63003 R2 2.05051 0.00038 0.00000 0.00201 0.00201 2.05252 R3 2.05265 -0.00009 0.00000 -0.00053 -0.00053 2.05212 R4 2.62395 0.00058 0.00000 0.00608 0.00608 2.63003 R5 2.06500 -0.00145 0.00000 -0.00034 -0.00034 2.06465 R6 4.30292 0.00204 0.00000 -0.14358 -0.14358 4.15934 R7 2.05051 0.00038 0.00000 0.00201 0.00201 2.05252 R8 2.05265 -0.00009 0.00000 -0.00053 -0.00053 2.05212 R9 2.62395 0.00058 0.00000 0.00608 0.00608 2.63003 R10 2.05265 -0.00009 0.00000 -0.00053 -0.00053 2.05212 R11 2.05051 0.00038 0.00000 0.00201 0.00201 2.05252 R12 2.62395 0.00058 0.00000 0.00608 0.00608 2.63003 R13 2.06500 -0.00145 0.00000 -0.00034 -0.00034 2.06465 R14 2.05265 -0.00009 0.00000 -0.00053 -0.00053 2.05212 R15 2.05051 0.00038 0.00000 0.00201 0.00201 2.05252 R16 4.30292 0.00204 0.00000 -0.14358 -0.14358 4.15934 A1 2.11051 -0.00058 0.00000 -0.01068 -0.01352 2.09699 A2 2.09579 -0.00049 0.00000 -0.01219 -0.01337 2.08242 A3 2.01815 -0.00005 0.00000 -0.01336 -0.01486 2.00330 A4 2.13229 0.00157 0.00000 -0.00463 -0.00498 2.12731 A5 2.04678 -0.00074 0.00000 -0.00115 -0.00111 2.04567 A6 2.04678 -0.00074 0.00000 -0.00115 -0.00111 2.04567 A7 1.76224 0.00056 0.00000 0.04037 0.03976 1.80201 A8 2.11051 -0.00058 0.00000 -0.01068 -0.01352 2.09699 A9 2.09579 -0.00049 0.00000 -0.01219 -0.01337 2.08242 A10 1.69502 0.00265 0.00000 0.05332 0.05354 1.74856 A11 1.56937 -0.00012 0.00000 0.00422 0.00473 1.57410 A12 2.01815 -0.00005 0.00000 -0.01336 -0.01486 2.00330 A13 1.76224 0.00056 0.00000 0.04037 0.03976 1.80201 A14 1.56937 -0.00012 0.00000 0.00422 0.00473 1.57410 A15 1.69502 0.00265 0.00000 0.05332 0.05354 1.74856 A16 2.09579 -0.00049 0.00000 -0.01219 -0.01337 2.08242 A17 2.11051 -0.00058 0.00000 -0.01068 -0.01352 2.09699 A18 2.01815 -0.00005 0.00000 -0.01336 -0.01486 2.00330 A19 2.13229 0.00157 0.00000 -0.00463 -0.00498 2.12731 A20 2.04678 -0.00074 0.00000 -0.00115 -0.00111 2.04567 A21 2.04678 -0.00074 0.00000 -0.00115 -0.00111 2.04567 A22 2.09579 -0.00049 0.00000 -0.01219 -0.01337 2.08242 A23 2.11051 -0.00058 0.00000 -0.01068 -0.01352 2.09699 A24 2.01815 -0.00005 0.00000 -0.01336 -0.01486 2.00330 A25 1.76224 0.00056 0.00000 0.04037 0.03976 1.80201 A26 1.69502 0.00265 0.00000 0.05332 0.05354 1.74856 A27 1.56937 -0.00012 0.00000 0.00422 0.00473 1.57410 A28 1.76224 0.00056 0.00000 0.04037 0.03976 1.80201 A29 1.56937 -0.00012 0.00000 0.00422 0.00473 1.57410 A30 1.69502 0.00265 0.00000 0.05332 0.05354 1.74856 D1 3.04944 0.00159 0.00000 0.00951 0.00879 3.05823 D2 0.27515 0.00150 0.00000 0.03103 0.03044 0.30559 D3 -0.46934 -0.00189 0.00000 -0.10515 -0.10471 -0.57404 D4 3.03956 -0.00197 0.00000 -0.08363 -0.08306 2.95650 D5 -1.21227 0.00182 0.00000 0.07892 0.07901 -1.13325 D6 -3.04944 -0.00159 0.00000 -0.00951 -0.00879 -3.05823 D7 0.46934 0.00189 0.00000 0.10515 0.10471 0.57404 D8 1.56202 0.00190 0.00000 0.05740 0.05737 1.61939 D9 -0.27515 -0.00150 0.00000 -0.03103 -0.03044 -0.30559 D10 -3.03956 0.00197 0.00000 0.08363 0.08306 -2.95650 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10628 -0.00047 0.00000 -0.00697 -0.00754 2.09874 D13 -2.15522 -0.00038 0.00000 -0.01674 -0.01787 -2.17309 D14 2.15522 0.00038 0.00000 0.01674 0.01787 2.17309 D15 -2.02168 -0.00009 0.00000 0.00977 0.01032 -2.01136 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10628 0.00047 0.00000 0.00697 0.00754 -2.09874 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02168 0.00009 0.00000 -0.00977 -0.01032 2.01136 D20 1.21227 -0.00182 0.00000 -0.07892 -0.07901 1.13325 D21 -1.56202 -0.00190 0.00000 -0.05740 -0.05737 -1.61939 D22 -0.46934 -0.00189 0.00000 -0.10515 -0.10471 -0.57404 D23 3.03956 -0.00197 0.00000 -0.08363 -0.08306 2.95650 D24 3.04944 0.00159 0.00000 0.00951 0.00879 3.05823 D25 0.27515 0.00150 0.00000 0.03103 0.03044 0.30559 D26 0.46934 0.00189 0.00000 0.10515 0.10471 0.57404 D27 -3.04944 -0.00159 0.00000 -0.00951 -0.00879 -3.05823 D28 -3.03956 0.00197 0.00000 0.08363 0.08306 -2.95650 D29 -0.27515 -0.00150 0.00000 -0.03103 -0.03044 -0.30559 D30 1.21227 -0.00182 0.00000 -0.07892 -0.07901 1.13325 D31 -1.56202 -0.00190 0.00000 -0.05740 -0.05737 -1.61939 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10628 0.00047 0.00000 0.00697 0.00754 -2.09874 D34 2.15522 0.00038 0.00000 0.01674 0.01787 2.17309 D35 -2.15522 -0.00038 0.00000 -0.01674 -0.01787 -2.17309 D36 2.02168 0.00009 0.00000 -0.00977 -0.01032 2.01136 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10628 -0.00047 0.00000 -0.00697 -0.00754 2.09874 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02168 -0.00009 0.00000 0.00977 0.01032 -2.01136 D41 -1.21227 0.00182 0.00000 0.07892 0.07901 -1.13325 D42 1.56202 0.00190 0.00000 0.05740 0.05737 1.61939 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.126871 0.001800 NO RMS Displacement 0.035288 0.001200 NO Predicted change in Energy=-1.673231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986270 -0.722479 -2.541678 2 6 0 -0.025596 -1.227056 -1.730197 3 6 0 -0.681735 -0.433357 -0.793983 4 6 0 0.908884 0.074423 0.640105 5 6 0 2.025984 -0.572121 0.119490 6 6 0 2.576888 -0.214699 -1.107590 7 1 0 1.532314 -1.384151 -3.207814 8 1 0 -0.046108 -2.307767 -1.570991 9 1 0 2.237324 -1.578817 0.487732 10 1 0 2.537725 0.822771 -1.425992 11 1 0 3.400527 -0.787753 -1.523448 12 1 0 0.941921 0.313336 -2.864755 13 1 0 -1.412733 -0.873674 -0.122065 14 1 0 -0.833817 0.621132 -1.004180 15 1 0 0.761987 1.130567 0.434583 16 1 0 0.455481 -0.277276 1.562300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391751 0.000000 3 C 2.433159 1.391751 0.000000 4 C 3.280972 2.861019 2.201026 0.000000 5 C 2.861019 2.838884 2.861019 1.391751 0.000000 6 C 2.201026 2.861019 3.280972 2.433159 1.391751 7 H 1.086145 2.152932 3.410659 4.162040 3.460355 8 H 2.126305 1.092567 2.126305 3.387592 3.188065 9 H 3.387592 3.188065 3.387592 2.126305 1.092567 10 H 2.457553 3.296201 3.513148 2.735307 2.143856 11 H 2.621010 3.460355 4.162040 3.410659 2.152932 12 H 1.085936 2.143856 2.735307 3.513148 3.296201 13 H 3.410659 2.152932 1.086145 2.621010 3.460355 14 H 2.735307 2.143856 1.085936 2.457553 3.296201 15 H 3.513148 3.296201 2.457553 1.085936 2.143856 16 H 4.162040 3.460355 2.621010 1.086145 2.152932 6 7 8 9 10 6 C 0.000000 7 H 2.621010 0.000000 8 H 3.387592 2.454317 0.000000 9 H 2.126305 3.767227 3.159711 0.000000 10 H 1.085936 3.009359 4.061709 3.085483 0.000000 11 H 1.086145 2.585150 3.767227 2.454317 1.829676 12 H 2.457553 1.829676 3.085483 4.061709 2.208201 13 H 4.162040 4.296013 2.454317 3.767227 4.492690 14 H 3.513148 3.804699 3.085483 4.061709 3.403803 15 H 2.735307 4.492690 4.061709 3.085483 2.590314 16 H 3.410659 5.013854 3.767227 2.454317 3.804699 11 12 13 14 15 11 H 0.000000 12 H 3.009359 0.000000 13 H 5.013854 3.804699 0.000000 14 H 4.492690 2.590314 1.829676 0.000000 15 H 3.804699 3.403803 3.009359 2.208201 0.000000 16 H 4.296013 4.492690 2.585150 3.009359 1.829676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216580 1.100513 0.179814 2 6 0 0.000000 1.419442 -0.416163 3 6 0 -1.216580 1.100513 0.179814 4 6 0 -1.216580 -1.100513 0.179814 5 6 0 0.000000 -1.419442 -0.416163 6 6 0 1.216580 -1.100513 0.179814 7 1 0 2.148007 1.292575 -0.344845 8 1 0 0.000000 1.579855 -1.496890 9 1 0 0.000000 -1.579855 -1.496890 10 1 0 1.295157 -1.104101 1.262898 11 1 0 2.148007 -1.292575 -0.344845 12 1 0 1.295157 1.104101 1.262898 13 1 0 -2.148007 1.292575 -0.344845 14 1 0 -1.295157 1.104101 1.262898 15 1 0 -1.295157 -1.104101 1.262898 16 1 0 -2.148007 -1.292575 -0.344845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4513444 3.6021631 2.3016147 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7386557745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542756226 A.U. after 11 cycles Convg = 0.4999D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847031 -0.000744215 0.000686771 2 6 -0.000701917 -0.000420545 -0.000600340 3 6 0.000666093 -0.000539518 0.001924130 4 6 -0.001661738 -0.001282641 -0.000174623 5 6 0.000736821 0.000038749 0.000696813 6 6 -0.000480800 -0.001487338 -0.001411982 7 1 -0.001067006 -0.000212792 -0.001219957 8 1 -0.000500065 0.001004964 -0.000643515 9 1 0.000293170 0.001258192 0.000071659 10 1 0.000874332 0.000653509 0.000729333 11 1 0.001267301 0.000532398 0.000884635 12 1 -0.000943649 0.000073147 -0.000909743 13 1 -0.001300214 -0.000172369 -0.000975607 14 1 -0.000940715 0.000072638 -0.000912817 15 1 0.000877266 0.000653000 0.000726259 16 1 0.001034093 0.000572821 0.001128984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924130 RMS 0.000921259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002034426 RMS 0.000677435 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 --- 0.00575 0.01131 0.01411 0.01995 0.02492 Eigenvalues --- 0.04007 0.04029 0.05158 0.05337 0.05742 Eigenvalues --- 0.06328 0.06338 0.06505 0.06564 0.06646 Eigenvalues --- 0.07867 0.07927 0.08235 0.08332 0.08719 Eigenvalues --- 0.09069 0.09754 0.14879 0.14902 0.15117 Eigenvalues --- 0.15845 0.19230 0.30455 0.34431 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38498 0.38732 0.40698 Eigenvalues --- 0.42229 0.467711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21871 0.21871 0.21569 0.21569 0.21569 D40 D16 D37 D12 D38 1 0.21569 0.21268 0.21268 0.21162 0.21162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00291 0.00000 0.00575 2 R2 0.00410 0.00000 -0.00171 0.01131 3 R3 0.00301 0.00000 0.00000 0.01411 4 R4 -0.05310 -0.00291 0.00000 0.01995 5 R5 0.00000 0.00000 0.00023 0.02492 6 R6 0.58338 0.00000 0.00000 0.04007 7 R7 -0.00410 0.00000 0.00000 0.04029 8 R8 -0.00301 0.00000 0.00000 0.05158 9 R9 -0.05310 0.00291 0.00000 0.05337 10 R10 -0.00301 0.00000 0.00262 0.05742 11 R11 -0.00410 0.00000 0.00000 0.06328 12 R12 0.05310 -0.00291 0.00000 0.06338 13 R13 0.00000 0.00000 0.00000 0.06505 14 R14 0.00301 0.00000 0.00147 0.06564 15 R15 0.00410 0.00000 0.00000 0.06646 16 R16 -0.58338 0.00000 0.00000 0.07867 17 A1 -0.04218 -0.01061 -0.00069 0.07927 18 A2 -0.01201 0.00927 0.00000 0.08235 19 A3 -0.01901 -0.00116 0.00000 0.08332 20 A4 0.00000 0.00000 0.00000 0.08719 21 A5 -0.00656 0.00456 0.00122 0.09069 22 A6 0.00656 -0.00456 0.00000 0.09754 23 A7 -0.10919 -0.00875 0.00000 0.14879 24 A8 0.04218 0.01061 0.00000 0.14902 25 A9 0.01201 -0.00927 0.00199 0.15117 26 A10 -0.04279 -0.01031 0.00000 0.15845 27 A11 0.00028 0.01368 0.00000 0.19230 28 A12 0.01901 0.00116 0.00218 0.30455 29 A13 -0.10919 0.00875 0.00094 0.34431 30 A14 0.00028 -0.01368 0.00000 0.34436 31 A15 -0.04279 0.01031 0.00000 0.34436 32 A16 0.01201 0.00927 0.00000 0.34436 33 A17 0.04218 -0.01061 0.00000 0.34441 34 A18 0.01901 -0.00116 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00656 0.00456 0.00006 0.34442 37 A21 -0.00656 -0.00456 0.00000 0.34598 38 A22 -0.01201 -0.00927 -0.00398 0.38498 39 A23 -0.04218 0.01061 0.00000 0.38732 40 A24 -0.01901 0.00116 0.00000 0.40698 41 A25 0.10919 0.00875 0.00000 0.42229 42 A26 0.04279 0.01031 -0.00099 0.46771 43 A27 -0.00028 -0.01368 0.000001000.00000 44 A28 0.10919 -0.00875 0.000001000.00000 45 A29 -0.00028 0.01368 0.000001000.00000 46 A30 0.04279 -0.01031 0.000001000.00000 47 D1 0.16576 -0.08223 0.000001000.00000 48 D2 0.16438 -0.08127 0.000001000.00000 49 D3 -0.00635 -0.08821 0.000001000.00000 50 D4 -0.00774 -0.08725 0.000001000.00000 51 D5 0.05495 -0.09632 0.000001000.00000 52 D6 0.16576 -0.08223 0.000001000.00000 53 D7 -0.00635 -0.08821 0.000001000.00000 54 D8 0.05357 -0.09536 0.000001000.00000 55 D9 0.16438 -0.08127 0.000001000.00000 56 D10 -0.00774 -0.08725 0.000001000.00000 57 D11 0.00000 0.20453 0.000001000.00000 58 D12 -0.00288 0.21162 0.000001000.00000 59 D13 0.01278 0.20860 0.000001000.00000 60 D14 -0.01278 0.20860 0.000001000.00000 61 D15 -0.01567 0.21569 0.000001000.00000 62 D16 0.00000 0.21268 0.000001000.00000 63 D17 0.00288 0.21162 0.000001000.00000 64 D18 0.00000 0.21871 0.000001000.00000 65 D19 0.01567 0.21569 0.000001000.00000 66 D20 -0.05495 -0.09632 0.000001000.00000 67 D21 -0.05357 -0.09536 0.000001000.00000 68 D22 0.00635 -0.08821 0.000001000.00000 69 D23 0.00774 -0.08725 0.000001000.00000 70 D24 -0.16576 -0.08223 0.000001000.00000 71 D25 -0.16438 -0.08127 0.000001000.00000 72 D26 0.00635 -0.08821 0.000001000.00000 73 D27 -0.16576 -0.08223 0.000001000.00000 74 D28 0.00774 -0.08725 0.000001000.00000 75 D29 -0.16438 -0.08127 0.000001000.00000 76 D30 0.05495 -0.09632 0.000001000.00000 77 D31 0.05357 -0.09536 0.000001000.00000 78 D32 0.00000 0.20453 0.000001000.00000 79 D33 -0.00288 0.21162 0.000001000.00000 80 D34 0.01278 0.20860 0.000001000.00000 81 D35 -0.01278 0.20860 0.000001000.00000 82 D36 -0.01567 0.21569 0.000001000.00000 83 D37 0.00000 0.21268 0.000001000.00000 84 D38 0.00288 0.21162 0.000001000.00000 85 D39 0.00000 0.21871 0.000001000.00000 86 D40 0.01567 0.21569 0.000001000.00000 87 D41 -0.05495 -0.09632 0.000001000.00000 88 D42 -0.05357 -0.09536 0.000001000.00000 RFO step: Lambda0=5.748609536D-03 Lambda=-5.11201756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01100167 RMS(Int)= 0.00024416 Iteration 2 RMS(Cart)= 0.00017738 RMS(Int)= 0.00018319 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018319 ClnCor: largest displacement from symmetrization is 1.46D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63003 0.00087 0.00000 0.00444 0.00436 2.63439 R2 2.05252 0.00034 0.00000 0.00156 0.00156 2.05408 R3 2.05212 0.00038 0.00000 0.00150 0.00212 2.05424 R4 2.63003 0.00087 0.00000 0.00443 0.00436 2.63439 R5 2.06465 -0.00108 0.00000 -0.00142 -0.00142 2.06323 R6 4.15934 0.00203 0.00000 -0.03449 -0.03441 4.12492 R7 2.05252 0.00034 0.00000 0.00156 0.00156 2.05408 R8 2.05212 0.00038 0.00000 0.00150 0.00212 2.05424 R9 2.63003 0.00087 0.00000 0.00444 0.00436 2.63439 R10 2.05212 0.00038 0.00000 0.00150 0.00212 2.05424 R11 2.05252 0.00034 0.00000 0.00156 0.00156 2.05408 R12 2.63003 0.00087 0.00000 0.00443 0.00436 2.63439 R13 2.06465 -0.00108 0.00000 -0.00142 -0.00142 2.06323 R14 2.05212 0.00038 0.00000 0.00150 0.00212 2.05424 R15 2.05252 0.00034 0.00000 0.00156 0.00156 2.05408 R16 4.15934 0.00203 0.00000 -0.03449 -0.03441 4.12492 A1 2.09699 -0.00034 0.00000 -0.00723 -0.00770 2.08929 A2 2.08242 -0.00034 0.00000 -0.00813 -0.00885 2.07357 A3 2.00330 -0.00008 0.00000 -0.00811 -0.00813 1.99517 A4 2.12731 0.00102 0.00000 -0.00040 -0.00022 2.12709 A5 2.04567 -0.00046 0.00000 -0.00075 -0.00086 2.04481 A6 2.04567 -0.00046 0.00000 -0.00076 -0.00086 2.04481 A7 1.80201 -0.00009 0.00000 0.00958 0.00955 1.81156 A8 2.09699 -0.00034 0.00000 -0.00720 -0.00770 2.08929 A9 2.08242 -0.00034 0.00000 -0.00817 -0.00885 2.07357 A10 1.74856 0.00124 0.00000 0.02406 0.02406 1.77262 A11 1.57410 0.00050 0.00000 0.01613 0.01601 1.59011 A12 2.00330 -0.00008 0.00000 -0.00811 -0.00813 1.99517 A13 1.80201 -0.00009 0.00000 0.00961 0.00955 1.81156 A14 1.57410 0.00050 0.00000 0.01609 0.01601 1.59011 A15 1.74856 0.00124 0.00000 0.02410 0.02406 1.77262 A16 2.08242 -0.00034 0.00000 -0.00813 -0.00885 2.07357 A17 2.09699 -0.00034 0.00000 -0.00723 -0.00770 2.08929 A18 2.00330 -0.00008 0.00000 -0.00811 -0.00813 1.99517 A19 2.12731 0.00102 0.00000 -0.00040 -0.00022 2.12709 A20 2.04567 -0.00046 0.00000 -0.00075 -0.00086 2.04481 A21 2.04567 -0.00046 0.00000 -0.00076 -0.00086 2.04481 A22 2.08242 -0.00034 0.00000 -0.00817 -0.00885 2.07357 A23 2.09699 -0.00034 0.00000 -0.00720 -0.00770 2.08929 A24 2.00330 -0.00008 0.00000 -0.00811 -0.00813 1.99517 A25 1.80201 -0.00009 0.00000 0.00961 0.00955 1.81156 A26 1.74856 0.00124 0.00000 0.02410 0.02406 1.77262 A27 1.57410 0.00050 0.00000 0.01609 0.01601 1.59011 A28 1.80201 -0.00009 0.00000 0.00958 0.00955 1.81156 A29 1.57410 0.00050 0.00000 0.01613 0.01601 1.59011 A30 1.74856 0.00124 0.00000 0.02406 0.02406 1.77262 D1 3.05823 0.00096 0.00000 0.01338 0.01312 3.07134 D2 0.30559 0.00078 0.00000 0.01905 0.01888 0.32447 D3 -0.57404 -0.00081 0.00000 -0.04241 -0.04191 -0.61596 D4 2.95650 -0.00098 0.00000 -0.03675 -0.03615 2.92035 D5 -1.13325 0.00038 0.00000 0.01974 0.02005 -1.11321 D6 -3.05823 -0.00096 0.00000 -0.01367 -0.01312 -3.07134 D7 0.57404 0.00081 0.00000 0.04210 0.04191 0.61596 D8 1.61939 0.00055 0.00000 0.01408 0.01428 1.63367 D9 -0.30559 -0.00078 0.00000 -0.01933 -0.01888 -0.32447 D10 -2.95650 0.00098 0.00000 0.03644 0.03615 -2.92035 D11 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D12 2.09874 -0.00023 0.00000 -0.00230 -0.00318 2.09555 D13 -2.17309 -0.00011 0.00000 -0.00523 -0.00555 -2.17864 D14 2.17309 0.00011 0.00000 0.00596 0.00555 2.17864 D15 -2.01136 -0.00012 0.00000 0.00330 0.00236 -2.00899 D16 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D17 -2.09874 0.00023 0.00000 0.00305 0.00318 -2.09555 D18 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 D19 2.01136 0.00012 0.00000 -0.00254 -0.00236 2.00899 D20 1.13325 -0.00038 0.00000 -0.02008 -0.02005 1.11321 D21 -1.61939 -0.00055 0.00000 -0.01442 -0.01428 -1.63367 D22 -0.57404 -0.00081 0.00000 -0.04241 -0.04191 -0.61596 D23 2.95650 -0.00098 0.00000 -0.03675 -0.03615 2.92035 D24 3.05823 0.00096 0.00000 0.01338 0.01312 3.07134 D25 0.30559 0.00078 0.00000 0.01905 0.01888 0.32447 D26 0.57404 0.00081 0.00000 0.04210 0.04191 0.61596 D27 -3.05823 -0.00096 0.00000 -0.01367 -0.01312 -3.07134 D28 -2.95650 0.00098 0.00000 0.03644 0.03615 -2.92035 D29 -0.30559 -0.00078 0.00000 -0.01933 -0.01888 -0.32447 D30 1.13325 -0.00038 0.00000 -0.02008 -0.02005 1.11321 D31 -1.61939 -0.00055 0.00000 -0.01442 -0.01428 -1.63367 D32 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D33 -2.09874 0.00023 0.00000 0.00305 0.00318 -2.09555 D34 2.17309 0.00011 0.00000 0.00596 0.00555 2.17864 D35 -2.17309 -0.00011 0.00000 -0.00523 -0.00555 -2.17864 D36 2.01136 0.00012 0.00000 -0.00254 -0.00236 2.00899 D37 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D38 2.09874 -0.00023 0.00000 -0.00230 -0.00318 2.09555 D39 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 D40 -2.01136 -0.00012 0.00000 0.00330 0.00236 -2.00899 D41 -1.13325 0.00038 0.00000 0.01974 0.02005 -1.11321 D42 1.61939 0.00055 0.00000 0.01408 0.01428 1.63367 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.031223 0.001800 NO RMS Displacement 0.010968 0.001200 NO Predicted change in Energy=-2.588777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994442 -0.723462 -2.536419 2 6 0 -0.029020 -1.225150 -1.733780 3 6 0 -0.676225 -0.433879 -0.785935 4 6 0 0.901233 0.069700 0.636288 5 6 0 2.028875 -0.568200 0.121601 6 6 0 2.571900 -0.219884 -1.114196 7 1 0 1.519449 -1.387914 -3.217872 8 1 0 -0.062631 -2.306529 -1.586965 9 1 0 2.252690 -1.567399 0.500509 10 1 0 2.546334 0.822195 -1.422601 11 1 0 3.411827 -0.783802 -1.511721 12 1 0 0.938537 0.308931 -2.872178 13 1 0 -1.424024 -0.877709 -0.133772 14 1 0 -0.842047 0.617567 -1.006524 15 1 0 0.765750 1.130831 0.443052 16 1 0 0.468353 -0.273598 1.572380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.437044 1.394057 0.000000 4 C 3.271676 2.856437 2.182816 0.000000 5 C 2.856437 2.847622 2.856437 1.394057 0.000000 6 C 2.182816 2.856437 3.271676 2.437044 1.394057 7 H 1.086971 2.150995 3.412548 4.166699 3.476136 8 H 2.127197 1.091817 2.127197 3.393869 3.211757 9 H 3.393869 3.211757 3.393869 2.127197 1.091817 10 H 2.457238 3.304679 3.516810 2.740736 2.141383 11 H 2.626290 3.476136 4.166699 3.412548 2.150995 12 H 1.087058 2.141383 2.740736 3.516810 3.304679 13 H 3.412548 2.150995 1.086971 2.626290 3.476136 14 H 2.740736 2.141383 1.087058 2.457238 3.304679 15 H 3.516810 3.304679 2.457238 1.087058 2.141383 16 H 4.166699 3.476136 2.626290 1.086971 2.150995 6 7 8 9 10 6 C 0.000000 7 H 2.626290 0.000000 8 H 3.393869 2.450855 0.000000 9 H 2.127197 3.794234 3.203837 0.000000 10 H 1.087058 3.026891 4.077086 3.081354 0.000000 11 H 1.086971 2.618586 3.794234 2.450855 1.826540 12 H 2.457238 1.826540 3.081354 4.077086 2.224797 13 H 4.166699 4.293719 2.450855 3.794234 4.507161 14 H 3.516810 3.806400 3.081354 4.077086 3.419959 15 H 2.740736 4.507161 4.077086 3.081354 2.597383 16 H 3.412548 5.029216 3.794234 2.450855 3.806400 11 12 13 14 15 11 H 0.000000 12 H 3.026891 0.000000 13 H 5.029216 3.806400 0.000000 14 H 4.507161 2.597383 1.826540 0.000000 15 H 3.806400 3.419959 3.026891 2.224797 0.000000 16 H 4.293719 4.507161 2.618586 3.026891 1.826540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218522 1.091408 0.177519 2 6 0 0.000000 1.423811 -0.412487 3 6 0 -1.218522 1.091408 0.177519 4 6 0 -1.218522 -1.091408 0.177519 5 6 0 0.000000 -1.423811 -0.412487 6 6 0 1.218522 -1.091408 0.177519 7 1 0 2.146859 1.309293 -0.344229 8 1 0 0.000000 1.601918 -1.489678 9 1 0 0.000000 -1.601918 -1.489678 10 1 0 1.298692 -1.112399 1.261414 11 1 0 2.146859 -1.309293 -0.344229 12 1 0 1.298692 1.112399 1.261414 13 1 0 -2.146859 1.309293 -0.344229 14 1 0 -1.298692 1.112399 1.261414 15 1 0 -1.298692 -1.112399 1.261414 16 1 0 -2.146859 -1.309293 -0.344229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485534 3.6135393 2.3018738 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7177870689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543030545 A.U. after 10 cycles Convg = 0.4749D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252044 -0.000334708 -0.000437152 2 6 0.000075106 -0.000077428 0.000084491 3 6 -0.000500187 -0.000291697 -0.000177153 4 6 0.000286355 -0.000040606 0.000531986 5 6 -0.000057092 -0.000119630 -0.000034698 6 6 0.000534498 -0.000083617 0.000271988 7 1 -0.000350750 -0.000082591 -0.000332765 8 1 -0.000042612 0.000449874 -0.000115092 9 1 -0.000039726 0.000450795 -0.000112490 10 1 -0.000065645 -0.000038829 -0.000046988 11 1 0.000356521 0.000143194 0.000304905 12 1 0.000060119 0.000001319 0.000066399 13 1 -0.000362244 -0.000080598 -0.000320722 14 1 0.000069218 -0.000000258 0.000056865 15 1 -0.000056545 -0.000040407 -0.000056523 16 1 0.000345027 0.000145187 0.000316948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534498 RMS 0.000247213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000901788 RMS 0.000229532 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00576 0.01364 0.01389 0.01997 0.02494 Eigenvalues --- 0.03971 0.04065 0.05217 0.05343 0.05710 Eigenvalues --- 0.06292 0.06437 0.06486 0.06626 0.06721 Eigenvalues --- 0.07804 0.07817 0.08199 0.08317 0.08730 Eigenvalues --- 0.09161 0.09897 0.14850 0.14879 0.15130 Eigenvalues --- 0.15995 0.19313 0.30355 0.34423 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38381 0.38726 0.40705 Eigenvalues --- 0.42199 0.467261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21847 0.21847 0.21524 0.21524 0.21524 D40 D16 D37 D17 D33 1 0.21524 0.21201 0.21201 0.21164 0.21164 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05297 0.00288 0.00000 0.00576 2 R2 0.00410 0.00000 -0.00002 0.01364 3 R3 0.00301 0.00000 0.00000 0.01389 4 R4 -0.05297 -0.00288 0.00000 0.01997 5 R5 0.00000 0.00000 0.00009 0.02494 6 R6 0.58396 0.00000 0.00000 0.03971 7 R7 -0.00410 0.00000 0.00000 0.04065 8 R8 -0.00301 0.00000 0.00000 0.05217 9 R9 -0.05297 0.00288 0.00000 0.05343 10 R10 -0.00301 0.00000 0.00018 0.05710 11 R11 -0.00410 0.00000 0.00000 0.06292 12 R12 0.05297 -0.00288 0.00000 0.06437 13 R13 0.00000 0.00000 0.00043 0.06486 14 R14 0.00301 0.00000 0.00000 0.06626 15 R15 0.00410 0.00000 0.00000 0.06721 16 R16 -0.58396 0.00000 -0.00003 0.07804 17 A1 -0.04591 -0.01042 0.00000 0.07817 18 A2 -0.01478 0.00903 0.00000 0.08199 19 A3 -0.02122 -0.00120 0.00000 0.08317 20 A4 0.00000 0.00000 0.00000 0.08730 21 A5 -0.00626 0.00464 -0.00010 0.09161 22 A6 0.00626 -0.00464 0.00000 0.09897 23 A7 -0.10919 -0.00852 0.00000 0.14850 24 A8 0.04591 0.01042 0.00000 0.14879 25 A9 0.01478 -0.00903 0.00090 0.15130 26 A10 -0.04360 -0.01001 0.00000 0.15995 27 A11 -0.00017 0.01351 0.00000 0.19313 28 A12 0.02122 0.00120 0.00088 0.30355 29 A13 -0.10919 0.00852 0.00004 0.34423 30 A14 -0.00017 -0.01351 0.00000 0.34436 31 A15 -0.04360 0.01001 0.00000 0.34436 32 A16 0.01478 0.00903 0.00000 0.34436 33 A17 0.04591 -0.01042 0.00000 0.34441 34 A18 0.02122 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00626 0.00464 0.00015 0.34442 37 A21 -0.00626 -0.00464 0.00000 0.34598 38 A22 -0.01478 -0.00903 -0.00140 0.38381 39 A23 -0.04591 0.01042 0.00000 0.38726 40 A24 -0.02122 0.00120 0.00000 0.40705 41 A25 0.10919 0.00852 0.00000 0.42199 42 A26 0.04360 0.01001 -0.00091 0.46726 43 A27 0.00017 -0.01351 0.000001000.00000 44 A28 0.10919 -0.00852 0.000001000.00000 45 A29 0.00017 0.01351 0.000001000.00000 46 A30 0.04360 -0.01001 0.000001000.00000 47 D1 0.16449 -0.08302 0.000001000.00000 48 D2 0.16315 -0.08203 0.000001000.00000 49 D3 -0.00588 -0.08853 0.000001000.00000 50 D4 -0.00722 -0.08754 0.000001000.00000 51 D5 0.05444 -0.09649 0.000001000.00000 52 D6 0.16449 -0.08302 0.000001000.00000 53 D7 -0.00588 -0.08853 0.000001000.00000 54 D8 0.05310 -0.09550 0.000001000.00000 55 D9 0.16315 -0.08203 0.000001000.00000 56 D10 -0.00722 -0.08754 0.000001000.00000 57 D11 0.00000 0.20481 0.000001000.00000 58 D12 -0.00259 0.21164 0.000001000.00000 59 D13 0.01406 0.20841 0.000001000.00000 60 D14 -0.01406 0.20841 0.000001000.00000 61 D15 -0.01665 0.21524 0.000001000.00000 62 D16 0.00000 0.21201 0.000001000.00000 63 D17 0.00259 0.21164 0.000001000.00000 64 D18 0.00000 0.21847 0.000001000.00000 65 D19 0.01665 0.21524 0.000001000.00000 66 D20 -0.05444 -0.09649 0.000001000.00000 67 D21 -0.05310 -0.09550 0.000001000.00000 68 D22 0.00588 -0.08853 0.000001000.00000 69 D23 0.00722 -0.08754 0.000001000.00000 70 D24 -0.16449 -0.08302 0.000001000.00000 71 D25 -0.16315 -0.08203 0.000001000.00000 72 D26 0.00588 -0.08853 0.000001000.00000 73 D27 -0.16449 -0.08302 0.000001000.00000 74 D28 0.00722 -0.08754 0.000001000.00000 75 D29 -0.16315 -0.08203 0.000001000.00000 76 D30 0.05444 -0.09649 0.000001000.00000 77 D31 0.05310 -0.09550 0.000001000.00000 78 D32 0.00000 0.20481 0.000001000.00000 79 D33 -0.00259 0.21164 0.000001000.00000 80 D34 0.01406 0.20841 0.000001000.00000 81 D35 -0.01406 0.20841 0.000001000.00000 82 D36 -0.01665 0.21524 0.000001000.00000 83 D37 0.00000 0.21201 0.000001000.00000 84 D38 0.00259 0.21164 0.000001000.00000 85 D39 0.00000 0.21847 0.000001000.00000 86 D40 0.01665 0.21524 0.000001000.00000 87 D41 -0.05444 -0.09649 0.000001000.00000 88 D42 -0.05310 -0.09550 0.000001000.00000 RFO step: Lambda0=5.760133829D-03 Lambda=-1.87120764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168524 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 6.04D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 0.00007 0.00000 0.00042 0.00042 2.63481 R2 2.05408 0.00009 0.00000 0.00024 0.00024 2.05432 R3 2.05424 -0.00002 0.00000 -0.00004 -0.00006 2.05418 R4 2.63439 0.00007 0.00000 0.00042 0.00042 2.63481 R5 2.06323 -0.00046 0.00000 -0.00067 -0.00067 2.06256 R6 4.12492 0.00090 0.00000 0.00305 0.00304 4.12797 R7 2.05408 0.00009 0.00000 0.00024 0.00024 2.05432 R8 2.05424 -0.00002 0.00000 -0.00004 -0.00006 2.05418 R9 2.63439 0.00007 0.00000 0.00042 0.00042 2.63481 R10 2.05424 -0.00002 0.00000 -0.00004 -0.00006 2.05418 R11 2.05408 0.00009 0.00000 0.00024 0.00024 2.05432 R12 2.63439 0.00007 0.00000 0.00042 0.00042 2.63481 R13 2.06323 -0.00046 0.00000 -0.00067 -0.00067 2.06256 R14 2.05424 -0.00002 0.00000 -0.00004 -0.00006 2.05418 R15 2.05408 0.00009 0.00000 0.00024 0.00024 2.05432 R16 4.12492 0.00090 0.00000 0.00305 0.00304 4.12797 A1 2.08929 -0.00015 0.00000 -0.00067 -0.00067 2.08862 A2 2.07357 0.00003 0.00000 -0.00014 -0.00012 2.07345 A3 1.99517 0.00000 0.00000 -0.00056 -0.00059 1.99458 A4 2.12709 0.00047 0.00000 0.00059 0.00058 2.12767 A5 2.04481 -0.00021 0.00000 -0.00027 -0.00026 2.04455 A6 2.04481 -0.00021 0.00000 -0.00026 -0.00026 2.04455 A7 1.81156 -0.00004 0.00000 -0.00006 -0.00006 1.81150 A8 2.08929 -0.00015 0.00000 -0.00067 -0.00067 2.08862 A9 2.07357 0.00003 0.00000 -0.00014 -0.00012 2.07345 A10 1.77262 0.00045 0.00000 0.00287 0.00287 1.77549 A11 1.59011 -0.00018 0.00000 -0.00019 -0.00018 1.58993 A12 1.99517 0.00000 0.00000 -0.00056 -0.00059 1.99458 A13 1.81156 -0.00004 0.00000 -0.00006 -0.00006 1.81150 A14 1.59011 -0.00018 0.00000 -0.00019 -0.00018 1.58993 A15 1.77262 0.00045 0.00000 0.00287 0.00287 1.77549 A16 2.07357 0.00003 0.00000 -0.00014 -0.00012 2.07345 A17 2.08929 -0.00015 0.00000 -0.00067 -0.00067 2.08862 A18 1.99517 0.00000 0.00000 -0.00056 -0.00059 1.99458 A19 2.12709 0.00047 0.00000 0.00059 0.00058 2.12767 A20 2.04481 -0.00021 0.00000 -0.00027 -0.00026 2.04455 A21 2.04481 -0.00021 0.00000 -0.00026 -0.00026 2.04455 A22 2.07357 0.00003 0.00000 -0.00014 -0.00012 2.07345 A23 2.08929 -0.00015 0.00000 -0.00067 -0.00067 2.08862 A24 1.99517 0.00000 0.00000 -0.00056 -0.00059 1.99458 A25 1.81156 -0.00004 0.00000 -0.00006 -0.00006 1.81150 A26 1.77262 0.00045 0.00000 0.00287 0.00287 1.77549 A27 1.59011 -0.00018 0.00000 -0.00019 -0.00018 1.58993 A28 1.81156 -0.00004 0.00000 -0.00006 -0.00006 1.81150 A29 1.59011 -0.00018 0.00000 -0.00019 -0.00018 1.58993 A30 1.77262 0.00045 0.00000 0.00287 0.00287 1.77549 D1 3.07134 0.00026 0.00000 0.00302 0.00302 3.07436 D2 0.32447 0.00019 0.00000 0.00292 0.00293 0.32739 D3 -0.61596 0.00003 0.00000 0.00010 0.00008 -0.61587 D4 2.92035 -0.00004 0.00000 0.00001 -0.00001 2.92034 D5 -1.11321 0.00020 0.00000 0.00022 0.00021 -1.11300 D6 -3.07134 -0.00026 0.00000 -0.00300 -0.00302 -3.07436 D7 0.61596 -0.00003 0.00000 -0.00009 -0.00008 0.61587 D8 1.63367 0.00026 0.00000 0.00031 0.00030 1.63397 D9 -0.32447 -0.00019 0.00000 -0.00291 -0.00293 -0.32739 D10 -2.92035 0.00004 0.00000 0.00000 0.00001 -2.92034 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 2.09555 -0.00003 0.00000 -0.00022 -0.00019 2.09536 D13 -2.17864 -0.00001 0.00000 -0.00051 -0.00050 -2.17914 D14 2.17864 0.00001 0.00000 0.00048 0.00050 2.17914 D15 -2.00899 -0.00001 0.00000 0.00027 0.00031 -2.00869 D16 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D17 -2.09555 0.00003 0.00000 0.00019 0.00019 -2.09536 D18 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D19 2.00899 0.00001 0.00000 -0.00030 -0.00031 2.00869 D20 1.11321 -0.00020 0.00000 -0.00021 -0.00021 1.11300 D21 -1.63367 -0.00026 0.00000 -0.00030 -0.00030 -1.63397 D22 -0.61596 0.00003 0.00000 0.00010 0.00008 -0.61587 D23 2.92035 -0.00004 0.00000 0.00001 -0.00001 2.92034 D24 3.07134 0.00026 0.00000 0.00302 0.00302 3.07436 D25 0.32447 0.00019 0.00000 0.00292 0.00293 0.32739 D26 0.61596 -0.00003 0.00000 -0.00009 -0.00008 0.61587 D27 -3.07134 -0.00026 0.00000 -0.00300 -0.00302 -3.07436 D28 -2.92035 0.00004 0.00000 0.00000 0.00001 -2.92034 D29 -0.32447 -0.00019 0.00000 -0.00291 -0.00293 -0.32739 D30 1.11321 -0.00020 0.00000 -0.00021 -0.00021 1.11300 D31 -1.63367 -0.00026 0.00000 -0.00030 -0.00030 -1.63397 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 -2.09555 0.00003 0.00000 0.00019 0.00019 -2.09536 D34 2.17864 0.00001 0.00000 0.00048 0.00050 2.17914 D35 -2.17864 -0.00001 0.00000 -0.00051 -0.00050 -2.17914 D36 2.00899 0.00001 0.00000 -0.00030 -0.00031 2.00869 D37 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D38 2.09555 -0.00003 0.00000 -0.00022 -0.00019 2.09536 D39 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D40 -2.00899 -0.00001 0.00000 0.00027 0.00031 -2.00869 D41 -1.11321 0.00020 0.00000 0.00022 0.00021 -1.11300 D42 1.63367 0.00026 0.00000 0.00031 0.00030 1.63397 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.005421 0.001800 NO RMS Displacement 0.001687 0.001200 NO Predicted change in Energy=-9.354808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994146 -0.723897 -2.537174 2 6 0 -0.029587 -1.225278 -1.734300 3 6 0 -0.677057 -0.434220 -0.786128 4 6 0 0.901566 0.069730 0.637145 5 6 0 2.029433 -0.567969 0.122095 6 6 0 2.572769 -0.219946 -1.113902 7 1 0 1.516657 -1.388601 -3.220501 8 1 0 -0.063337 -2.306318 -1.587674 9 1 0 2.253319 -1.566762 0.501003 10 1 0 2.547143 0.822037 -1.422509 11 1 0 3.414656 -0.782695 -1.509281 12 1 0 0.938467 0.308493 -2.872878 13 1 0 -1.426893 -0.878384 -0.136321 14 1 0 -0.842813 0.617249 -1.006497 15 1 0 0.765864 1.130794 0.443872 16 1 0 0.471106 -0.272477 1.574899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394282 0.000000 3 C 2.437826 1.394282 0.000000 4 C 3.273334 2.857944 2.184427 0.000000 5 C 2.857944 2.849179 2.857944 1.394282 0.000000 6 C 2.184427 2.857944 3.273334 2.437826 1.394282 7 H 1.087099 2.150892 3.413121 4.169712 3.479845 8 H 2.126941 1.091460 2.126941 3.395064 3.213231 9 H 3.395064 3.213231 3.395064 2.126941 1.091460 10 H 2.458493 3.305791 3.518328 2.741544 2.141481 11 H 2.630378 3.479845 4.169712 3.413121 2.150892 12 H 1.087026 2.141481 2.741544 3.518328 3.305791 13 H 3.413121 2.150892 1.087099 2.630378 3.479845 14 H 2.741544 2.141481 1.087026 2.458493 3.305791 15 H 3.518328 3.305791 2.458493 1.087026 2.141481 16 H 4.169712 3.479845 2.630378 1.087099 2.150892 6 7 8 9 10 6 C 0.000000 7 H 2.630378 0.000000 8 H 3.395064 2.450450 0.000000 9 H 2.126941 3.797895 3.205684 0.000000 10 H 1.087026 3.030115 4.077805 3.081005 0.000000 11 H 1.087099 2.626365 3.797895 2.450450 1.826273 12 H 2.458493 1.826273 3.081005 4.077805 2.226014 13 H 4.169712 4.293829 2.450450 3.797895 4.509842 14 H 3.518328 3.806881 3.081005 4.077805 3.421521 15 H 2.741544 4.509842 4.077805 3.081005 2.598397 16 H 3.413121 5.033365 3.797895 2.450450 3.806881 11 12 13 14 15 11 H 0.000000 12 H 3.030115 0.000000 13 H 5.033365 3.806881 0.000000 14 H 4.509842 2.598397 1.826273 0.000000 15 H 3.806881 3.421521 3.030115 2.226014 0.000000 16 H 4.293829 4.509842 2.626365 3.030115 1.826273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218913 1.092213 0.177388 2 6 0 0.000000 1.424590 -0.412356 3 6 0 -1.218913 1.092213 0.177388 4 6 0 -1.218913 -1.092213 0.177388 5 6 0 0.000000 -1.424590 -0.412356 6 6 0 1.218913 -1.092213 0.177388 7 1 0 2.146915 1.313183 -0.343927 8 1 0 0.000000 1.602842 -1.489161 9 1 0 0.000000 -1.602842 -1.489161 10 1 0 1.299198 -1.113007 1.261246 11 1 0 2.146915 -1.313183 -0.343927 12 1 0 1.299198 1.113007 1.261246 13 1 0 -2.146915 1.313183 -0.343927 14 1 0 -1.299198 1.113007 1.261246 15 1 0 -1.299198 -1.113007 1.261246 16 1 0 -2.146915 -1.313183 -0.343927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469278 3.6089029 2.2993368 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6423894206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543046136 A.U. after 7 cycles Convg = 0.9744D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424193 -0.000410878 -0.000420608 2 6 0.000244606 0.000284564 0.000186377 3 6 -0.000506650 -0.000396585 -0.000334212 4 6 0.000469522 -0.000084958 0.000545896 5 6 -0.000281287 0.000116681 -0.000287764 6 6 0.000551978 -0.000099251 0.000459500 7 1 -0.000243560 -0.000047883 -0.000174217 8 1 -0.000090097 0.000210740 -0.000120851 9 1 0.000047548 0.000254681 0.000003248 10 1 -0.000120901 -0.000014327 -0.000072733 11 1 0.000190870 0.000090802 0.000217461 12 1 0.000078653 0.000049377 0.000107183 13 1 -0.000194008 -0.000056472 -0.000226136 14 1 0.000118326 0.000042501 0.000065614 15 1 -0.000081228 -0.000021204 -0.000114302 16 1 0.000240422 0.000082213 0.000165542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551978 RMS 0.000251510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000703586 RMS 0.000174165 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00576 0.01331 0.01389 0.01997 0.02962 Eigenvalues --- 0.03690 0.03969 0.04060 0.05217 0.05346 Eigenvalues --- 0.06279 0.06295 0.06446 0.06629 0.06725 Eigenvalues --- 0.07789 0.07808 0.08192 0.08316 0.08735 Eigenvalues --- 0.09039 0.09903 0.11196 0.14852 0.14881 Eigenvalues --- 0.15993 0.19316 0.27039 0.34411 0.34433 Eigenvalues --- 0.34436 0.34436 0.34436 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.35831 0.38730 0.40706 Eigenvalues --- 0.42200 0.449081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21849 0.21849 0.21523 0.21523 0.21523 D40 D16 D37 D12 D38 1 0.21523 0.21196 0.21196 0.21167 0.21167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 0.00288 0.00000 0.00576 2 R2 0.00410 0.00000 0.00038 0.01331 3 R3 0.00301 0.00000 0.00000 0.01389 4 R4 -0.05296 -0.00288 0.00000 0.01997 5 R5 0.00000 0.00000 0.00030 0.02962 6 R6 0.58401 0.00000 0.00090 0.03690 7 R7 -0.00410 0.00000 0.00000 0.03969 8 R8 -0.00301 0.00000 0.00000 0.04060 9 R9 -0.05296 0.00288 0.00000 0.05217 10 R10 -0.00301 0.00000 0.00000 0.05346 11 R11 -0.00410 0.00000 0.00022 0.06279 12 R12 0.05296 -0.00288 0.00000 0.06295 13 R13 0.00000 0.00000 0.00000 0.06446 14 R14 0.00301 0.00000 0.00000 0.06629 15 R15 0.00410 0.00000 0.00000 0.06725 16 R16 -0.58401 0.00000 -0.00002 0.07789 17 A1 -0.04619 -0.01041 0.00000 0.07808 18 A2 -0.01485 0.00903 0.00000 0.08192 19 A3 -0.02132 -0.00120 0.00000 0.08316 20 A4 0.00000 0.00000 0.00000 0.08735 21 A5 -0.00623 0.00464 -0.00014 0.09039 22 A6 0.00623 -0.00464 0.00000 0.09903 23 A7 -0.10918 -0.00849 0.00063 0.11196 24 A8 0.04619 0.01041 0.00000 0.14852 25 A9 0.01485 -0.00903 0.00000 0.14881 26 A10 -0.04366 -0.00999 0.00000 0.15993 27 A11 -0.00017 0.01351 0.00000 0.19316 28 A12 0.02132 0.00120 0.00078 0.27039 29 A13 -0.10918 0.00849 0.00005 0.34411 30 A14 -0.00017 -0.01351 0.00003 0.34433 31 A15 -0.04366 0.00999 0.00000 0.34436 32 A16 0.01485 0.00903 0.00000 0.34436 33 A17 0.04619 -0.01041 0.00000 0.34436 34 A18 0.02132 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00623 0.00464 0.00000 0.34441 37 A21 -0.00623 -0.00464 0.00000 0.34598 38 A22 -0.01485 -0.00903 -0.00050 0.35831 39 A23 -0.04619 0.01041 0.00000 0.38730 40 A24 -0.02132 0.00120 0.00000 0.40706 41 A25 0.10918 0.00849 0.00000 0.42200 42 A26 0.04366 0.00999 -0.00053 0.44908 43 A27 0.00017 -0.01351 0.000001000.00000 44 A28 0.10918 -0.00849 0.000001000.00000 45 A29 0.00017 0.01351 0.000001000.00000 46 A30 0.04366 -0.00999 0.000001000.00000 47 D1 0.16439 -0.08306 0.000001000.00000 48 D2 0.16305 -0.08207 0.000001000.00000 49 D3 -0.00587 -0.08850 0.000001000.00000 50 D4 -0.00720 -0.08751 0.000001000.00000 51 D5 0.05439 -0.09648 0.000001000.00000 52 D6 0.16439 -0.08306 0.000001000.00000 53 D7 -0.00587 -0.08850 0.000001000.00000 54 D8 0.05306 -0.09549 0.000001000.00000 55 D9 0.16305 -0.08207 0.000001000.00000 56 D10 -0.00720 -0.08751 0.000001000.00000 57 D11 0.00000 0.20484 0.000001000.00000 58 D12 -0.00249 0.21167 0.000001000.00000 59 D13 0.01422 0.20840 0.000001000.00000 60 D14 -0.01422 0.20840 0.000001000.00000 61 D15 -0.01672 0.21523 0.000001000.00000 62 D16 0.00000 0.21196 0.000001000.00000 63 D17 0.00249 0.21167 0.000001000.00000 64 D18 0.00000 0.21849 0.000001000.00000 65 D19 0.01672 0.21523 0.000001000.00000 66 D20 -0.05439 -0.09648 0.000001000.00000 67 D21 -0.05306 -0.09549 0.000001000.00000 68 D22 0.00587 -0.08850 0.000001000.00000 69 D23 0.00720 -0.08751 0.000001000.00000 70 D24 -0.16439 -0.08306 0.000001000.00000 71 D25 -0.16305 -0.08207 0.000001000.00000 72 D26 0.00587 -0.08850 0.000001000.00000 73 D27 -0.16439 -0.08306 0.000001000.00000 74 D28 0.00720 -0.08751 0.000001000.00000 75 D29 -0.16305 -0.08207 0.000001000.00000 76 D30 0.05439 -0.09648 0.000001000.00000 77 D31 0.05306 -0.09549 0.000001000.00000 78 D32 0.00000 0.20484 0.000001000.00000 79 D33 -0.00249 0.21167 0.000001000.00000 80 D34 0.01422 0.20840 0.000001000.00000 81 D35 -0.01422 0.20840 0.000001000.00000 82 D36 -0.01672 0.21523 0.000001000.00000 83 D37 0.00000 0.21196 0.000001000.00000 84 D38 0.00249 0.21167 0.000001000.00000 85 D39 0.00000 0.21849 0.000001000.00000 86 D40 0.01672 0.21523 0.000001000.00000 87 D41 -0.05439 -0.09648 0.000001000.00000 88 D42 -0.05306 -0.09549 0.000001000.00000 RFO step: Lambda0=5.759077056D-03 Lambda=-4.43220682D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625789 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 ClnCor: largest displacement from symmetrization is 2.64D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00013 0.00000 -0.00076 0.00064 2.63545 R2 2.05432 0.00002 0.00000 0.00008 0.00008 2.05440 R3 2.05418 0.00001 0.00000 -0.00002 -0.01133 2.04285 R4 2.63481 -0.00013 0.00000 -0.00058 0.00064 2.63545 R5 2.06256 -0.00022 0.00000 -0.00033 -0.00034 2.06222 R6 4.12797 0.00070 0.00000 0.01577 0.01429 4.14226 R7 2.05432 0.00002 0.00000 0.00008 0.00008 2.05440 R8 2.05418 0.00001 0.00000 -0.00002 -0.01133 2.04285 R9 2.63481 -0.00013 0.00000 -0.00076 0.00064 2.63545 R10 2.05418 0.00001 0.00000 -0.00002 -0.01133 2.04285 R11 2.05432 0.00002 0.00000 0.00008 0.00008 2.05440 R12 2.63481 -0.00013 0.00000 -0.00058 0.00064 2.63545 R13 2.06256 -0.00022 0.00000 -0.00033 -0.00034 2.06222 R14 2.05418 0.00001 0.00000 -0.00002 -0.01133 2.04285 R15 2.05432 0.00002 0.00000 0.00008 0.00008 2.05440 R16 4.12797 0.00070 0.00000 0.01577 0.01429 4.14226 A1 2.08862 -0.00010 0.00000 0.00004 0.00034 2.08895 A2 2.07345 0.00003 0.00000 0.00006 0.00684 2.08028 A3 1.99458 0.00002 0.00000 -0.00025 -0.01018 1.98440 A4 2.12767 0.00038 0.00000 0.00195 -0.00221 2.12545 A5 2.04455 -0.00017 0.00000 -0.00032 0.00206 2.04661 A6 2.04455 -0.00017 0.00000 -0.00003 0.00206 2.04661 A7 1.81150 -0.00003 0.00000 -0.00183 -0.00193 1.80957 A8 2.08862 -0.00010 0.00000 -0.00062 0.00034 2.08895 A9 2.07345 0.00003 0.00000 0.00064 0.00684 2.08028 A10 1.77549 0.00032 0.00000 0.00632 0.00768 1.78317 A11 1.58993 -0.00019 0.00000 -0.00396 -0.00041 1.58952 A12 1.99458 0.00002 0.00000 -0.00033 -0.01018 1.98440 A13 1.81150 -0.00003 0.00000 -0.00237 -0.00193 1.80957 A14 1.58993 -0.00019 0.00000 -0.00310 -0.00041 1.58952 A15 1.77549 0.00032 0.00000 0.00568 0.00768 1.78317 A16 2.07345 0.00003 0.00000 0.00006 0.00684 2.08028 A17 2.08862 -0.00010 0.00000 0.00004 0.00034 2.08895 A18 1.99458 0.00002 0.00000 -0.00025 -0.01018 1.98440 A19 2.12767 0.00038 0.00000 0.00195 -0.00221 2.12545 A20 2.04455 -0.00017 0.00000 -0.00032 0.00206 2.04661 A21 2.04455 -0.00017 0.00000 -0.00003 0.00206 2.04661 A22 2.07345 0.00003 0.00000 0.00064 0.00684 2.08028 A23 2.08862 -0.00010 0.00000 -0.00062 0.00034 2.08895 A24 1.99458 0.00002 0.00000 -0.00033 -0.01018 1.98440 A25 1.81150 -0.00003 0.00000 -0.00237 -0.00193 1.80957 A26 1.77549 0.00032 0.00000 0.00568 0.00768 1.78317 A27 1.58993 -0.00019 0.00000 -0.00310 -0.00041 1.58952 A28 1.81150 -0.00003 0.00000 -0.00183 -0.00193 1.80957 A29 1.58993 -0.00019 0.00000 -0.00396 -0.00041 1.58952 A30 1.77549 0.00032 0.00000 0.00632 0.00768 1.78317 D1 3.07436 0.00016 0.00000 0.01186 0.01380 3.08816 D2 0.32739 0.00009 0.00000 0.00735 0.00784 0.33524 D3 -0.61587 0.00007 0.00000 0.01149 0.00472 -0.61116 D4 2.92034 0.00000 0.00000 0.00698 -0.00124 2.91910 D5 -1.11300 0.00016 0.00000 -0.00026 -0.00537 -1.11837 D6 -3.07436 -0.00016 0.00000 -0.00657 -0.01380 -3.08816 D7 0.61587 -0.00007 0.00000 -0.00585 -0.00472 0.61116 D8 1.63397 0.00024 0.00000 0.00418 0.00059 1.63456 D9 -0.32739 -0.00009 0.00000 -0.00212 -0.00784 -0.33524 D10 -2.92034 0.00000 0.00000 -0.00141 0.00124 -2.91910 D11 0.00000 0.00000 0.00000 -0.00652 0.00000 0.00000 D12 2.09536 -0.00003 0.00000 -0.00776 0.00669 2.10205 D13 -2.17914 -0.00001 0.00000 -0.00808 -0.00297 -2.18211 D14 2.17914 0.00001 0.00000 -0.00518 0.00297 2.18211 D15 -2.00869 -0.00002 0.00000 -0.00642 0.00966 -1.99902 D16 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 D17 -2.09536 0.00003 0.00000 -0.00572 -0.00669 -2.10205 D18 0.00000 0.00000 0.00000 -0.00695 0.00000 0.00000 D19 2.00869 0.00002 0.00000 -0.00728 -0.00966 1.99902 D20 1.11300 -0.00016 0.00000 0.00641 0.00537 1.11837 D21 -1.63397 -0.00024 0.00000 0.00190 -0.00059 -1.63456 D22 -0.61587 0.00007 0.00000 0.01149 0.00472 -0.61116 D23 2.92034 0.00000 0.00000 0.00698 -0.00124 2.91910 D24 3.07436 0.00016 0.00000 0.01186 0.01380 3.08816 D25 0.32739 0.00009 0.00000 0.00735 0.00784 0.33524 D26 0.61587 -0.00007 0.00000 -0.00585 -0.00472 0.61116 D27 -3.07436 -0.00016 0.00000 -0.00657 -0.01380 -3.08816 D28 -2.92034 0.00000 0.00000 -0.00141 0.00124 -2.91910 D29 -0.32739 -0.00009 0.00000 -0.00212 -0.00784 -0.33524 D30 1.11300 -0.00016 0.00000 0.00641 0.00537 1.11837 D31 -1.63397 -0.00024 0.00000 0.00190 -0.00059 -1.63456 D32 0.00000 0.00000 0.00000 -0.00652 0.00000 0.00000 D33 -2.09536 0.00003 0.00000 -0.00572 -0.00669 -2.10205 D34 2.17914 0.00001 0.00000 -0.00518 0.00297 2.18211 D35 -2.17914 -0.00001 0.00000 -0.00808 -0.00297 -2.18211 D36 2.00869 0.00002 0.00000 -0.00728 -0.00966 1.99902 D37 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 D38 2.09536 -0.00003 0.00000 -0.00776 0.00669 2.10205 D39 0.00000 0.00000 0.00000 -0.00695 0.00000 0.00000 D40 -2.00869 -0.00002 0.00000 -0.00642 0.00966 -1.99902 D41 -1.11300 0.00016 0.00000 -0.00026 -0.00537 -1.11837 D42 1.63397 0.00024 0.00000 0.00418 0.00059 1.63456 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.020389 0.001800 NO RMS Displacement 0.006670 0.001200 NO Predicted change in Energy= 1.384744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990876 -0.722248 -2.539933 2 6 0 -0.030434 -1.226143 -1.734966 3 6 0 -0.679702 -0.432679 -0.789542 4 6 0 0.904385 0.073015 0.638657 5 6 0 2.030386 -0.568259 0.123052 6 6 0 2.574963 -0.216553 -1.111734 7 1 0 1.507817 -1.383515 -3.230857 8 1 0 -0.064221 -2.307008 -1.588403 9 1 0 2.254275 -1.566865 0.501933 10 1 0 2.552480 0.818665 -1.422282 11 1 0 3.423106 -0.772090 -1.504049 12 1 0 0.939140 0.303631 -2.876856 13 1 0 -1.436794 -0.873114 -0.145564 14 1 0 -0.847482 0.613314 -1.004876 15 1 0 0.765858 1.128347 0.449697 16 1 0 0.478494 -0.261688 1.581244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394618 0.000000 3 C 2.436914 1.394618 0.000000 4 C 3.277707 2.862828 2.191988 0.000000 5 C 2.862828 2.851670 2.862828 1.394618 0.000000 6 C 2.191988 2.862828 3.277707 2.436914 1.394618 7 H 1.087142 2.151435 3.413114 4.178367 3.490906 8 H 2.128404 1.091280 2.128404 3.400369 3.215541 9 H 3.400369 3.215541 3.400369 2.128404 1.091280 10 H 2.462146 3.309148 3.523241 2.742204 2.141074 11 H 2.644104 3.490906 4.178367 3.413114 2.151435 12 H 1.081028 2.141074 2.742204 3.523241 3.309148 13 H 3.413114 2.151435 1.087142 2.644104 3.490906 14 H 2.742204 2.141074 1.081028 2.462146 3.309148 15 H 3.523241 3.309148 2.462146 1.081028 2.141074 16 H 4.178367 3.490906 2.644104 1.087142 2.151435 6 7 8 9 10 6 C 0.000000 7 H 2.644104 0.000000 8 H 3.400369 2.453935 0.000000 9 H 2.128404 3.811107 3.208229 0.000000 10 H 1.081028 3.035105 4.079773 3.079332 0.000000 11 H 1.087142 2.650290 3.811107 2.453935 1.815262 12 H 2.462146 1.815262 3.079332 4.079773 2.232467 13 H 4.178367 4.295378 2.453935 3.811107 4.517348 14 H 3.523241 3.806540 3.079332 4.079773 3.431638 15 H 2.742204 4.517348 4.079773 3.079332 2.606191 16 H 3.413114 5.047209 3.811107 2.453935 3.806540 11 12 13 14 15 11 H 0.000000 12 H 3.035105 0.000000 13 H 5.047209 3.806540 0.000000 14 H 4.517348 2.606191 1.815262 0.000000 15 H 3.806540 3.431638 3.035105 2.232467 0.000000 16 H 4.295378 4.517348 2.650290 3.035105 1.815262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218457 1.095994 0.178398 2 6 0 0.000000 1.425835 -0.414498 3 6 0 -1.218457 1.095994 0.178398 4 6 0 -1.218457 -1.095994 0.178398 5 6 0 0.000000 -1.425835 -0.414498 6 6 0 1.218457 -1.095994 0.178398 7 1 0 2.147689 1.325145 -0.337253 8 1 0 0.000000 1.604115 -1.491117 9 1 0 0.000000 -1.604115 -1.491117 10 1 0 1.303095 -1.116234 1.255917 11 1 0 2.147689 -1.325145 -0.337253 12 1 0 1.303095 1.116234 1.255917 13 1 0 -2.147689 1.325145 -0.337253 14 1 0 -1.303095 1.116234 1.255917 15 1 0 -1.303095 -1.116234 1.255917 16 1 0 -2.147689 -1.325145 -0.337253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469271 3.5923348 2.2925811 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4951712047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758481. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542916894 A.U. after 10 cycles Convg = 0.5881D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170294 -0.004664542 0.000038812 2 6 0.000316576 0.001890081 -0.000010536 3 6 -0.000711479 -0.004511701 0.000962712 4 6 0.000629455 -0.004083629 0.002171686 5 6 -0.000634401 0.001586497 -0.000867929 6 6 0.001511228 -0.004236470 0.001247786 7 1 0.000157804 -0.000705031 0.000451929 8 1 -0.000152753 0.000249729 -0.000187101 9 1 0.000099725 0.000330328 0.000040531 10 1 -0.001110038 0.004147298 -0.000741669 11 1 -0.000197527 -0.000818465 0.000131567 12 1 -0.000635037 0.004298935 -0.000313411 13 1 0.000339685 -0.000736558 0.000261358 14 1 0.000353557 0.004127578 -0.001349236 15 1 -0.000121444 0.003975941 -0.001777494 16 1 -0.000015645 -0.000849991 -0.000059005 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664542 RMS 0.001901616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004207696 RMS 0.000961631 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00576 0.00947 0.01391 0.01993 0.02917 Eigenvalues --- 0.03161 0.03958 0.04044 0.05203 0.05340 Eigenvalues --- 0.06092 0.06297 0.06460 0.06613 0.06731 Eigenvalues --- 0.07298 0.07771 0.08170 0.08311 0.08742 Eigenvalues --- 0.08994 0.09912 0.11279 0.14876 0.14902 Eigenvalues --- 0.15963 0.19274 0.26666 0.34357 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35174 0.35891 0.38733 0.40687 Eigenvalues --- 0.42205 0.447201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21858 0.21858 0.21521 0.21521 0.21521 D40 D16 D37 D17 D33 1 0.21521 0.21183 0.21183 0.21176 0.21176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.00289 0.00000 0.00576 2 R2 0.00410 0.00000 0.00029 0.00947 3 R3 0.00301 0.00000 0.00000 0.01391 4 R4 -0.05302 -0.00289 0.00000 0.01993 5 R5 0.00000 0.00000 -0.00012 0.02917 6 R6 0.58387 0.00000 -0.00050 0.03161 7 R7 -0.00410 0.00000 0.00000 0.03958 8 R8 -0.00301 0.00000 0.00000 0.04044 9 R9 -0.05302 0.00289 0.00000 0.05203 10 R10 -0.00301 0.00000 0.00000 0.05340 11 R11 -0.00410 0.00000 -0.00155 0.06092 12 R12 0.05302 -0.00289 0.00000 0.06297 13 R13 0.00000 0.00000 0.00000 0.06460 14 R14 0.00301 0.00000 0.00000 0.06613 15 R15 0.00410 0.00000 0.00000 0.06731 16 R16 -0.58387 0.00000 -0.00162 0.07298 17 A1 -0.04678 -0.01037 0.00000 0.07771 18 A2 -0.01497 0.00903 0.00000 0.08170 19 A3 -0.02135 -0.00119 0.00000 0.08311 20 A4 0.00000 0.00000 0.00000 0.08742 21 A5 -0.00628 0.00458 -0.00025 0.08994 22 A6 0.00628 -0.00458 0.00000 0.09912 23 A7 -0.10911 -0.00844 0.00024 0.11279 24 A8 0.04678 0.01037 0.00000 0.14876 25 A9 0.01497 -0.00903 0.00000 0.14902 26 A10 -0.04345 -0.00997 0.00000 0.15963 27 A11 0.00023 0.01358 0.00000 0.19274 28 A12 0.02135 0.00119 0.00181 0.26666 29 A13 -0.10911 0.00844 -0.00185 0.34357 30 A14 0.00023 -0.01358 0.00000 0.34436 31 A15 -0.04345 0.00997 0.00000 0.34436 32 A16 0.01497 0.00903 0.00000 0.34436 33 A17 0.04678 -0.01037 0.00000 0.34441 34 A18 0.02135 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00628 0.00458 0.00000 0.34598 37 A21 -0.00628 -0.00458 0.00780 0.35174 38 A22 -0.01497 -0.00903 0.00248 0.35891 39 A23 -0.04678 0.01037 0.00000 0.38733 40 A24 -0.02135 0.00119 0.00000 0.40687 41 A25 0.10911 0.00844 0.00000 0.42205 42 A26 0.04345 0.00997 -0.00149 0.44720 43 A27 -0.00023 -0.01358 0.000001000.00000 44 A28 0.10911 -0.00844 0.000001000.00000 45 A29 -0.00023 0.01358 0.000001000.00000 46 A30 0.04345 -0.00997 0.000001000.00000 47 D1 0.16435 -0.08307 0.000001000.00000 48 D2 0.16303 -0.08210 0.000001000.00000 49 D3 -0.00604 -0.08839 0.000001000.00000 50 D4 -0.00737 -0.08742 0.000001000.00000 51 D5 0.05464 -0.09645 0.000001000.00000 52 D6 0.16435 -0.08307 0.000001000.00000 53 D7 -0.00604 -0.08839 0.000001000.00000 54 D8 0.05332 -0.09549 0.000001000.00000 55 D9 0.16303 -0.08210 0.000001000.00000 56 D10 -0.00737 -0.08742 0.000001000.00000 57 D11 0.00000 0.20494 0.000001000.00000 58 D12 -0.00230 0.21176 0.000001000.00000 59 D13 0.01457 0.20839 0.000001000.00000 60 D14 -0.01457 0.20839 0.000001000.00000 61 D15 -0.01687 0.21521 0.000001000.00000 62 D16 0.00000 0.21183 0.000001000.00000 63 D17 0.00230 0.21176 0.000001000.00000 64 D18 0.00000 0.21858 0.000001000.00000 65 D19 0.01687 0.21521 0.000001000.00000 66 D20 -0.05464 -0.09645 0.000001000.00000 67 D21 -0.05332 -0.09549 0.000001000.00000 68 D22 0.00604 -0.08839 0.000001000.00000 69 D23 0.00737 -0.08742 0.000001000.00000 70 D24 -0.16435 -0.08307 0.000001000.00000 71 D25 -0.16303 -0.08210 0.000001000.00000 72 D26 0.00604 -0.08839 0.000001000.00000 73 D27 -0.16435 -0.08307 0.000001000.00000 74 D28 0.00737 -0.08742 0.000001000.00000 75 D29 -0.16303 -0.08210 0.000001000.00000 76 D30 0.05464 -0.09645 0.000001000.00000 77 D31 0.05332 -0.09549 0.000001000.00000 78 D32 0.00000 0.20494 0.000001000.00000 79 D33 -0.00230 0.21176 0.000001000.00000 80 D34 0.01457 0.20839 0.000001000.00000 81 D35 -0.01457 0.20839 0.000001000.00000 82 D36 -0.01687 0.21521 0.000001000.00000 83 D37 0.00000 0.21183 0.000001000.00000 84 D38 0.00230 0.21176 0.000001000.00000 85 D39 0.00000 0.21858 0.000001000.00000 86 D40 0.01687 0.21521 0.000001000.00000 87 D41 -0.05464 -0.09645 0.000001000.00000 88 D42 -0.05332 -0.09549 0.000001000.00000 RFO step: Lambda0=5.756006830D-03 Lambda=-3.10348893D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542485 RMS(Int)= 0.00003656 Iteration 2 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 ClnCor: largest displacement from symmetrization is 2.29D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.00069 0.00000 -0.00183 -0.00061 2.63483 R2 2.05440 0.00022 0.00000 0.00011 0.00011 2.05452 R3 2.04285 0.00421 0.00000 0.01155 0.00172 2.04457 R4 2.63545 -0.00069 0.00000 -0.00167 -0.00061 2.63483 R5 2.06222 -0.00027 0.00000 -0.00016 -0.00017 2.06205 R6 4.14226 0.00011 0.00000 0.00811 0.00683 4.14908 R7 2.05440 0.00022 0.00000 0.00011 0.00011 2.05452 R8 2.04285 0.00421 0.00000 0.01155 0.00172 2.04457 R9 2.63545 -0.00069 0.00000 -0.00183 -0.00061 2.63483 R10 2.04285 0.00421 0.00000 0.01155 0.00172 2.04457 R11 2.05440 0.00022 0.00000 0.00011 0.00011 2.05452 R12 2.63545 -0.00069 0.00000 -0.00167 -0.00061 2.63483 R13 2.06222 -0.00027 0.00000 -0.00016 -0.00017 2.06205 R14 2.04285 0.00421 0.00000 0.01155 0.00172 2.04457 R15 2.05440 0.00022 0.00000 0.00011 0.00011 2.05452 R16 4.14226 0.00011 0.00000 0.00811 0.00683 4.14908 A1 2.08895 -0.00006 0.00000 0.00050 0.00075 2.08970 A2 2.08028 -0.00038 0.00000 -0.00548 0.00040 2.08068 A3 1.98440 0.00061 0.00000 0.01058 0.00197 1.98637 A4 2.12545 0.00076 0.00000 0.00425 0.00063 2.12608 A5 2.04661 -0.00038 0.00000 -0.00199 0.00008 2.04669 A6 2.04661 -0.00038 0.00000 -0.00174 0.00008 2.04669 A7 1.80957 -0.00004 0.00000 -0.00159 -0.00168 1.80788 A8 2.08895 -0.00006 0.00000 -0.00007 0.00075 2.08970 A9 2.08028 -0.00038 0.00000 -0.00498 0.00040 2.08068 A10 1.78317 0.00006 0.00000 -0.00307 -0.00189 1.78128 A11 1.58952 -0.00031 0.00000 -0.00531 -0.00226 1.58726 A12 1.98440 0.00061 0.00000 0.01052 0.00197 1.98637 A13 1.80957 -0.00004 0.00000 -0.00206 -0.00168 1.80788 A14 1.58952 -0.00031 0.00000 -0.00456 -0.00226 1.58726 A15 1.78317 0.00006 0.00000 -0.00362 -0.00189 1.78128 A16 2.08028 -0.00038 0.00000 -0.00548 0.00040 2.08068 A17 2.08895 -0.00006 0.00000 0.00050 0.00075 2.08970 A18 1.98440 0.00061 0.00000 0.01058 0.00197 1.98637 A19 2.12545 0.00076 0.00000 0.00425 0.00063 2.12608 A20 2.04661 -0.00038 0.00000 -0.00199 0.00008 2.04669 A21 2.04661 -0.00038 0.00000 -0.00174 0.00008 2.04669 A22 2.08028 -0.00038 0.00000 -0.00498 0.00040 2.08068 A23 2.08895 -0.00006 0.00000 -0.00007 0.00075 2.08970 A24 1.98440 0.00061 0.00000 0.01052 0.00197 1.98637 A25 1.80957 -0.00004 0.00000 -0.00206 -0.00168 1.80788 A26 1.78317 0.00006 0.00000 -0.00362 -0.00189 1.78128 A27 1.58952 -0.00031 0.00000 -0.00456 -0.00226 1.58726 A28 1.80957 -0.00004 0.00000 -0.00159 -0.00168 1.80788 A29 1.58952 -0.00031 0.00000 -0.00531 -0.00226 1.58726 A30 1.78317 0.00006 0.00000 -0.00307 -0.00189 1.78128 D1 3.08816 -0.00033 0.00000 -0.00168 -0.00001 3.08816 D2 0.33524 -0.00026 0.00000 -0.00274 -0.00231 0.33292 D3 -0.61116 0.00018 0.00000 0.01264 0.00678 -0.60437 D4 2.91910 0.00026 0.00000 0.01158 0.00448 2.92358 D5 -1.11837 0.00034 0.00000 0.00122 -0.00320 -1.12157 D6 -3.08816 0.00033 0.00000 0.00627 0.00001 -3.08816 D7 0.61116 -0.00018 0.00000 -0.00776 -0.00678 0.60437 D8 1.63456 0.00027 0.00000 0.00223 -0.00090 1.63366 D9 -0.33524 0.00026 0.00000 0.00727 0.00231 -0.33292 D10 -2.91910 -0.00026 0.00000 -0.00676 -0.00448 -2.92358 D11 0.00000 0.00000 0.00000 -0.00566 0.00000 0.00000 D12 2.10205 -0.00049 0.00000 -0.01305 -0.00052 2.10153 D13 -2.18211 0.00007 0.00000 -0.00370 0.00074 -2.18138 D14 2.18211 -0.00007 0.00000 -0.00780 -0.00074 2.18138 D15 -1.99902 -0.00056 0.00000 -0.01520 -0.00125 -2.00028 D16 0.00000 0.00000 0.00000 -0.00585 0.00000 0.00000 D17 -2.10205 0.00049 0.00000 0.00136 0.00052 -2.10153 D18 0.00000 0.00000 0.00000 -0.00604 0.00000 0.00000 D19 1.99902 0.00056 0.00000 0.00331 0.00125 2.00028 D20 1.11837 -0.00034 0.00000 0.00410 0.00320 1.12157 D21 -1.63456 -0.00027 0.00000 0.00305 0.00090 -1.63366 D22 -0.61116 0.00018 0.00000 0.01264 0.00678 -0.60437 D23 2.91910 0.00026 0.00000 0.01158 0.00448 2.92358 D24 3.08816 -0.00033 0.00000 -0.00168 -0.00001 3.08816 D25 0.33524 -0.00026 0.00000 -0.00274 -0.00231 0.33292 D26 0.61116 -0.00018 0.00000 -0.00776 -0.00678 0.60437 D27 -3.08816 0.00033 0.00000 0.00627 0.00001 -3.08816 D28 -2.91910 -0.00026 0.00000 -0.00676 -0.00448 -2.92358 D29 -0.33524 0.00026 0.00000 0.00727 0.00231 -0.33292 D30 1.11837 -0.00034 0.00000 0.00410 0.00320 1.12157 D31 -1.63456 -0.00027 0.00000 0.00305 0.00090 -1.63366 D32 0.00000 0.00000 0.00000 -0.00566 0.00000 0.00000 D33 -2.10205 0.00049 0.00000 0.00136 0.00052 -2.10153 D34 2.18211 -0.00007 0.00000 -0.00780 -0.00074 2.18138 D35 -2.18211 0.00007 0.00000 -0.00370 0.00074 -2.18138 D36 1.99902 0.00056 0.00000 0.00331 0.00125 2.00028 D37 0.00000 0.00000 0.00000 -0.00585 0.00000 0.00000 D38 2.10205 -0.00049 0.00000 -0.01305 -0.00052 2.10153 D39 0.00000 0.00000 0.00000 -0.00604 0.00000 0.00000 D40 -1.99902 -0.00056 0.00000 -0.01520 -0.00125 -2.00028 D41 -1.11837 0.00034 0.00000 0.00122 -0.00320 -1.12157 D42 1.63456 0.00027 0.00000 0.00223 -0.00090 1.63366 Item Value Threshold Converged? Maximum Force 0.004208 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.005068 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-4.452511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989393 -0.721242 -2.541416 2 6 0 -0.030103 -1.225269 -1.734794 3 6 0 -0.681088 -0.431691 -0.791127 4 6 0 0.905610 0.074837 0.639426 5 6 0 2.029918 -0.567640 0.122504 6 6 0 2.576090 -0.214714 -1.110863 7 1 0 1.508021 -1.382544 -3.231138 8 1 0 -0.062691 -2.305930 -1.587122 9 1 0 2.252641 -1.566797 0.500362 10 1 0 2.551077 0.821061 -1.422524 11 1 0 3.423037 -0.771205 -1.504575 12 1 0 0.938631 0.306313 -2.876291 13 1 0 -1.436901 -0.872088 -0.145520 14 1 0 -0.846520 0.615741 -1.005854 15 1 0 0.765927 1.130489 0.447914 16 1 0 0.478116 -0.260750 1.581042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394294 0.000000 3 C 2.436772 1.394294 0.000000 4 C 3.280018 2.864045 2.195600 0.000000 5 C 2.864045 2.850565 2.864045 1.394294 0.000000 6 C 2.195600 2.864045 3.280018 2.436772 1.394294 7 H 1.087203 2.151652 3.413206 4.179488 3.490467 8 H 2.128096 1.091190 2.128096 3.400466 3.213018 9 H 3.400466 3.213018 3.400466 2.128096 1.091190 10 H 2.463631 3.308697 3.523484 2.741541 2.141777 11 H 2.645782 3.490467 4.179488 3.413206 2.151652 12 H 1.081937 2.141777 2.741541 3.523484 3.308697 13 H 3.413206 2.151652 1.087203 2.645782 3.490467 14 H 2.741541 2.141777 1.081937 2.463631 3.308697 15 H 3.523484 3.308697 2.463631 1.081937 2.141777 16 H 4.179488 3.490467 2.645782 1.087203 2.151652 6 7 8 9 10 6 C 0.000000 7 H 2.645782 0.000000 8 H 3.400466 2.454092 0.000000 9 H 2.128096 3.809527 3.203852 0.000000 10 H 1.081937 3.035610 4.078842 3.080327 0.000000 11 H 1.087203 2.649914 3.809527 2.454092 1.817239 12 H 2.463631 1.817239 3.080327 4.078842 2.231231 13 H 4.179488 4.295831 2.454092 3.809527 4.516797 14 H 3.523484 3.806427 3.080327 4.078842 3.429203 15 H 2.741541 4.516797 4.078842 3.080327 2.604044 16 H 3.413206 5.047396 3.809527 2.454092 3.806427 11 12 13 14 15 11 H 0.000000 12 H 3.035610 0.000000 13 H 5.047396 3.806427 0.000000 14 H 4.516797 2.604044 1.817239 0.000000 15 H 3.806427 3.429203 3.035610 2.231231 0.000000 16 H 4.295831 4.516797 2.649914 3.035610 1.817239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218386 1.097800 0.178568 2 6 0 0.000000 1.425282 -0.415020 3 6 0 -1.218386 1.097800 0.178568 4 6 0 -1.218386 -1.097800 0.178568 5 6 0 0.000000 -1.425282 -0.415020 6 6 0 1.218386 -1.097800 0.178568 7 1 0 2.147915 1.324957 -0.337558 8 1 0 0.000000 1.601926 -1.491817 9 1 0 0.000000 -1.601926 -1.491817 10 1 0 1.302022 -1.115615 1.257120 11 1 0 2.147915 -1.324957 -0.337558 12 1 0 1.302022 1.115615 1.257120 13 1 0 -2.147915 1.324957 -0.337558 14 1 0 -1.302022 1.115615 1.257120 15 1 0 -1.302022 -1.115615 1.257120 16 1 0 -2.147915 -1.324957 -0.337558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463469 3.5882253 2.2913857 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4475884586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542961524 A.U. after 8 cycles Convg = 0.2157D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355750 -0.004080278 0.000005339 2 6 0.000167282 0.001898677 -0.000154445 3 6 -0.000638110 -0.003908008 0.001046682 4 6 0.000345817 -0.003593905 0.001933782 5 6 -0.000495101 0.001687222 -0.000751644 6 6 0.001339677 -0.003766174 0.000892440 7 1 0.000068526 -0.000577227 0.000422789 8 1 -0.000200763 0.000192193 -0.000223403 9 1 0.000155233 0.000305839 0.000097560 10 1 -0.000912353 0.003499579 -0.000501747 11 1 -0.000208727 -0.000665735 0.000172821 12 1 -0.000653797 0.003582119 -0.000268636 13 1 0.000326444 -0.000621933 0.000152549 14 1 0.000279743 0.003420305 -0.001246777 15 1 0.000021188 0.003337765 -0.001479888 16 1 0.000049192 -0.000710441 -0.000097420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080278 RMS 0.001646083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003515891 RMS 0.000813613 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00575 0.00861 0.01395 0.01991 0.02938 Eigenvalues --- 0.03292 0.03964 0.04036 0.05200 0.05343 Eigenvalues --- 0.06030 0.06308 0.06451 0.06595 0.06723 Eigenvalues --- 0.07251 0.07774 0.08169 0.08310 0.08742 Eigenvalues --- 0.08973 0.09892 0.11143 0.14889 0.14914 Eigenvalues --- 0.15937 0.19263 0.26550 0.34359 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35214 0.35855 0.38736 0.40687 Eigenvalues --- 0.42210 0.446811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D19 D36 D15 1 0.21863 0.21863 0.21527 0.21527 0.21527 D40 D16 D37 D33 D17 1 0.21527 0.21190 0.21190 0.21177 0.21177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 0.00290 0.00000 0.00575 2 R2 0.00410 0.00000 0.00014 0.00861 3 R3 0.00301 0.00000 0.00000 0.01395 4 R4 -0.05304 -0.00290 0.00000 0.01991 5 R5 0.00000 0.00000 0.00001 0.02938 6 R6 0.58381 0.00000 -0.00036 0.03292 7 R7 -0.00410 0.00000 0.00000 0.03964 8 R8 -0.00301 0.00000 0.00000 0.04036 9 R9 -0.05304 0.00290 0.00000 0.05200 10 R10 -0.00301 0.00000 0.00000 0.05343 11 R11 -0.00410 0.00000 -0.00125 0.06030 12 R12 0.05304 -0.00290 0.00000 0.06308 13 R13 0.00000 0.00000 0.00000 0.06451 14 R14 0.00301 0.00000 0.00000 0.06595 15 R15 0.00410 0.00000 0.00000 0.06723 16 R16 -0.58381 0.00000 -0.00162 0.07251 17 A1 -0.04639 -0.01039 0.00000 0.07774 18 A2 -0.01460 0.00907 0.00000 0.08169 19 A3 -0.02111 -0.00119 0.00000 0.08310 20 A4 0.00000 0.00000 0.00000 0.08742 21 A5 -0.00633 0.00455 -0.00003 0.08973 22 A6 0.00633 -0.00455 0.00000 0.09892 23 A7 -0.10911 -0.00847 0.00032 0.11143 24 A8 0.04639 0.01039 0.00000 0.14889 25 A9 0.01460 -0.00907 0.00000 0.14914 26 A10 -0.04338 -0.01000 0.00000 0.15937 27 A11 0.00022 0.01360 0.00000 0.19263 28 A12 0.02111 0.00119 0.00178 0.26550 29 A13 -0.10911 0.00847 -0.00174 0.34359 30 A14 0.00022 -0.01360 0.00000 0.34436 31 A15 -0.04338 0.01000 0.00000 0.34436 32 A16 0.01460 0.00907 0.00000 0.34436 33 A17 0.04639 -0.01039 0.00000 0.34441 34 A18 0.02111 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00633 0.00455 0.00000 0.34598 37 A21 -0.00633 -0.00455 0.00644 0.35214 38 A22 -0.01460 -0.00907 0.00204 0.35855 39 A23 -0.04639 0.01039 0.00000 0.38736 40 A24 -0.02111 0.00119 0.00000 0.40687 41 A25 0.10911 0.00847 0.00000 0.42210 42 A26 0.04338 0.01000 -0.00138 0.44681 43 A27 -0.00022 -0.01360 0.000001000.00000 44 A28 0.10911 -0.00847 0.000001000.00000 45 A29 -0.00022 0.01360 0.000001000.00000 46 A30 0.04338 -0.01000 0.000001000.00000 47 D1 0.16449 -0.08297 0.000001000.00000 48 D2 0.16317 -0.08202 0.000001000.00000 49 D3 -0.00608 -0.08833 0.000001000.00000 50 D4 -0.00741 -0.08738 0.000001000.00000 51 D5 0.05469 -0.09643 0.000001000.00000 52 D6 0.16449 -0.08297 0.000001000.00000 53 D7 -0.00608 -0.08833 0.000001000.00000 54 D8 0.05336 -0.09547 0.000001000.00000 55 D9 0.16317 -0.08202 0.000001000.00000 56 D10 -0.00741 -0.08738 0.000001000.00000 57 D11 0.00000 0.20490 0.000001000.00000 58 D12 -0.00229 0.21177 0.000001000.00000 59 D13 0.01446 0.20840 0.000001000.00000 60 D14 -0.01446 0.20840 0.000001000.00000 61 D15 -0.01675 0.21527 0.000001000.00000 62 D16 0.00000 0.21190 0.000001000.00000 63 D17 0.00229 0.21177 0.000001000.00000 64 D18 0.00000 0.21863 0.000001000.00000 65 D19 0.01675 0.21527 0.000001000.00000 66 D20 -0.05469 -0.09643 0.000001000.00000 67 D21 -0.05336 -0.09547 0.000001000.00000 68 D22 0.00608 -0.08833 0.000001000.00000 69 D23 0.00741 -0.08738 0.000001000.00000 70 D24 -0.16449 -0.08297 0.000001000.00000 71 D25 -0.16317 -0.08202 0.000001000.00000 72 D26 0.00608 -0.08833 0.000001000.00000 73 D27 -0.16449 -0.08297 0.000001000.00000 74 D28 0.00741 -0.08738 0.000001000.00000 75 D29 -0.16317 -0.08202 0.000001000.00000 76 D30 0.05469 -0.09643 0.000001000.00000 77 D31 0.05336 -0.09547 0.000001000.00000 78 D32 0.00000 0.20490 0.000001000.00000 79 D33 -0.00229 0.21177 0.000001000.00000 80 D34 0.01446 0.20840 0.000001000.00000 81 D35 -0.01446 0.20840 0.000001000.00000 82 D36 -0.01675 0.21527 0.000001000.00000 83 D37 0.00000 0.21190 0.000001000.00000 84 D38 0.00229 0.21177 0.000001000.00000 85 D39 0.00000 0.21863 0.000001000.00000 86 D40 0.01675 0.21527 0.000001000.00000 87 D41 -0.05469 -0.09643 0.000001000.00000 88 D42 -0.05336 -0.09547 0.000001000.00000 RFO step: Lambda0=5.754499511D-03 Lambda=-2.23579216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526391 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 ClnCor: largest displacement from symmetrization is 2.57D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63483 -0.00060 0.00000 -0.00138 -0.00002 2.63481 R2 2.05452 0.00012 0.00000 -0.00002 -0.00002 2.05450 R3 2.04457 0.00352 0.00000 0.00972 -0.00128 2.04328 R4 2.63483 -0.00060 0.00000 -0.00120 -0.00002 2.63481 R5 2.06205 -0.00021 0.00000 -0.00008 -0.00008 2.06197 R6 4.14908 0.00020 0.00000 0.00394 0.00250 4.15158 R7 2.05452 0.00012 0.00000 -0.00002 -0.00002 2.05450 R8 2.04457 0.00352 0.00000 0.00972 -0.00128 2.04328 R9 2.63483 -0.00060 0.00000 -0.00138 -0.00002 2.63481 R10 2.04457 0.00352 0.00000 0.00972 -0.00128 2.04328 R11 2.05452 0.00012 0.00000 -0.00002 -0.00002 2.05450 R12 2.63483 -0.00060 0.00000 -0.00120 -0.00002 2.63481 R13 2.06205 -0.00021 0.00000 -0.00008 -0.00008 2.06197 R14 2.04457 0.00352 0.00000 0.00972 -0.00128 2.04328 R15 2.05452 0.00012 0.00000 -0.00002 -0.00002 2.05450 R16 4.14908 0.00020 0.00000 0.00394 0.00250 4.15158 A1 2.08970 -0.00006 0.00000 0.00012 0.00040 2.09010 A2 2.08068 -0.00039 0.00000 -0.00591 0.00069 2.08137 A3 1.98637 0.00054 0.00000 0.00887 -0.00075 1.98562 A4 2.12608 0.00076 0.00000 0.00360 -0.00046 2.12562 A5 2.04669 -0.00038 0.00000 -0.00179 0.00053 2.04722 A6 2.04669 -0.00038 0.00000 -0.00151 0.00053 2.04722 A7 1.80788 -0.00003 0.00000 -0.00031 -0.00041 1.80747 A8 2.08970 -0.00006 0.00000 -0.00052 0.00040 2.09010 A9 2.08068 -0.00039 0.00000 -0.00535 0.00069 2.08137 A10 1.78128 0.00010 0.00000 -0.00106 0.00027 1.78155 A11 1.58726 -0.00023 0.00000 -0.00399 -0.00056 1.58670 A12 1.98637 0.00054 0.00000 0.00880 -0.00075 1.98562 A13 1.80788 -0.00003 0.00000 -0.00083 -0.00041 1.80747 A14 1.58726 -0.00023 0.00000 -0.00315 -0.00056 1.58670 A15 1.78128 0.00010 0.00000 -0.00167 0.00027 1.78155 A16 2.08068 -0.00039 0.00000 -0.00591 0.00069 2.08137 A17 2.08970 -0.00006 0.00000 0.00012 0.00040 2.09010 A18 1.98637 0.00054 0.00000 0.00887 -0.00075 1.98562 A19 2.12608 0.00076 0.00000 0.00360 -0.00046 2.12562 A20 2.04669 -0.00038 0.00000 -0.00179 0.00053 2.04722 A21 2.04669 -0.00038 0.00000 -0.00151 0.00053 2.04722 A22 2.08068 -0.00039 0.00000 -0.00535 0.00069 2.08137 A23 2.08970 -0.00006 0.00000 -0.00052 0.00040 2.09010 A24 1.98637 0.00054 0.00000 0.00880 -0.00075 1.98562 A25 1.80788 -0.00003 0.00000 -0.00083 -0.00041 1.80747 A26 1.78128 0.00010 0.00000 -0.00167 0.00027 1.78155 A27 1.58726 -0.00023 0.00000 -0.00315 -0.00056 1.58670 A28 1.80788 -0.00003 0.00000 -0.00031 -0.00041 1.80747 A29 1.58726 -0.00023 0.00000 -0.00399 -0.00056 1.58670 A30 1.78128 0.00010 0.00000 -0.00106 0.00027 1.78155 D1 3.08816 -0.00029 0.00000 -0.00050 0.00136 3.08952 D2 0.33292 -0.00020 0.00000 -0.00097 -0.00049 0.33243 D3 -0.60437 0.00006 0.00000 0.00836 0.00182 -0.60256 D4 2.92358 0.00015 0.00000 0.00790 -0.00004 2.92354 D5 -1.12157 0.00036 0.00000 0.00381 -0.00112 -1.12270 D6 -3.08816 0.00029 0.00000 0.00562 -0.00136 -3.08952 D7 0.60437 -0.00006 0.00000 -0.00291 -0.00182 0.60256 D8 1.63366 0.00027 0.00000 0.00422 0.00073 1.63439 D9 -0.33292 0.00020 0.00000 0.00603 0.00049 -0.33243 D10 -2.92358 -0.00015 0.00000 -0.00250 0.00004 -2.92354 D11 0.00000 0.00000 0.00000 -0.00632 0.00000 0.00000 D12 2.10153 -0.00047 0.00000 -0.01353 0.00048 2.10202 D13 -2.18138 0.00004 0.00000 -0.00535 -0.00039 -2.18177 D14 2.18138 -0.00004 0.00000 -0.00751 0.00039 2.18177 D15 -2.00028 -0.00051 0.00000 -0.01471 0.00088 -1.99940 D16 0.00000 0.00000 0.00000 -0.00654 0.00000 0.00000 D17 -2.10153 0.00047 0.00000 0.00045 -0.00048 -2.10202 D18 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 D19 2.00028 0.00051 0.00000 0.00142 -0.00088 1.99940 D20 1.12157 -0.00036 0.00000 0.00214 0.00112 1.12270 D21 -1.63366 -0.00027 0.00000 0.00167 -0.00073 -1.63439 D22 -0.60437 0.00006 0.00000 0.00836 0.00182 -0.60256 D23 2.92358 0.00015 0.00000 0.00790 -0.00004 2.92354 D24 3.08816 -0.00029 0.00000 -0.00050 0.00136 3.08952 D25 0.33292 -0.00020 0.00000 -0.00097 -0.00049 0.33243 D26 0.60437 -0.00006 0.00000 -0.00291 -0.00182 0.60256 D27 -3.08816 0.00029 0.00000 0.00562 -0.00136 -3.08952 D28 -2.92358 -0.00015 0.00000 -0.00250 0.00004 -2.92354 D29 -0.33292 0.00020 0.00000 0.00603 0.00049 -0.33243 D30 1.12157 -0.00036 0.00000 0.00214 0.00112 1.12270 D31 -1.63366 -0.00027 0.00000 0.00167 -0.00073 -1.63439 D32 0.00000 0.00000 0.00000 -0.00632 0.00000 0.00000 D33 -2.10153 0.00047 0.00000 0.00045 -0.00048 -2.10202 D34 2.18138 -0.00004 0.00000 -0.00751 0.00039 2.18177 D35 -2.18138 0.00004 0.00000 -0.00535 -0.00039 -2.18177 D36 2.00028 0.00051 0.00000 0.00142 -0.00088 1.99940 D37 0.00000 0.00000 0.00000 -0.00654 0.00000 0.00000 D38 2.10153 -0.00047 0.00000 -0.01353 0.00048 2.10202 D39 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 D40 -2.00028 -0.00051 0.00000 -0.01472 0.00088 -1.99940 D41 -1.12157 0.00036 0.00000 0.00381 -0.00112 -1.12270 D42 1.63366 0.00027 0.00000 0.00422 0.00073 1.63439 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.005026 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy= 2.675135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988654 -0.719760 -2.542137 2 6 0 -0.030271 -1.224276 -1.735119 3 6 0 -0.681600 -0.430248 -0.792085 4 6 0 0.906053 0.076586 0.639330 5 6 0 2.029900 -0.566599 0.122314 6 6 0 2.576307 -0.212926 -1.110722 7 1 0 1.507266 -1.380369 -3.232516 8 1 0 -0.063300 -2.304935 -1.587867 9 1 0 2.253038 -1.565481 0.500523 10 1 0 2.550884 0.822063 -1.422603 11 1 0 3.423644 -0.768596 -1.504726 12 1 0 0.938380 0.307297 -2.876422 13 1 0 -1.437949 -0.869863 -0.146591 14 1 0 -0.846503 0.616678 -1.006265 15 1 0 0.766000 1.131444 0.447555 16 1 0 0.478429 -0.258090 1.581199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394282 0.000000 3 C 2.436442 1.394282 0.000000 4 C 3.280658 2.864777 2.196923 0.000000 5 C 2.864777 2.850771 2.864777 1.394282 0.000000 6 C 2.196923 2.864777 3.280658 2.436442 1.394282 7 H 1.087192 2.151879 3.413147 4.180355 3.491454 8 H 2.128384 1.091145 2.128384 3.401719 3.213723 9 H 3.401719 3.213723 3.401719 2.128384 1.091145 10 H 2.463967 3.308705 3.523462 2.740943 2.141629 11 H 2.647222 3.491454 4.180355 3.413147 2.151879 12 H 1.081258 2.141629 2.740943 3.523462 3.308705 13 H 3.413147 2.151879 1.087192 2.647222 3.491454 14 H 2.740943 2.141629 1.081258 2.463967 3.308705 15 H 3.523462 3.308705 2.463967 1.081258 2.141629 16 H 4.180355 3.491454 2.647222 1.087192 2.151879 6 7 8 9 10 6 C 0.000000 7 H 2.647222 0.000000 8 H 3.401719 2.454866 0.000000 9 H 2.128384 3.811302 3.205243 0.000000 10 H 1.081258 3.035726 4.079140 3.080177 0.000000 11 H 1.087192 2.651798 3.811302 2.454866 1.816219 12 H 2.463967 1.816219 3.080177 4.079140 2.231310 13 H 4.180355 4.296258 2.454866 3.811302 4.516813 14 H 3.523462 3.805866 3.080177 4.079140 3.428959 15 H 2.740943 4.516813 4.079140 3.080177 2.603654 16 H 3.413147 5.048749 3.811302 2.454866 3.805866 11 12 13 14 15 11 H 0.000000 12 H 3.035726 0.000000 13 H 5.048749 3.805866 0.000000 14 H 4.516813 2.603654 1.816219 0.000000 15 H 3.805866 3.428959 3.035726 2.231310 0.000000 16 H 4.296258 4.516813 2.651798 3.035726 1.816219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218221 1.098462 0.178736 2 6 0 0.000000 1.425386 -0.415471 3 6 0 -1.218221 1.098462 0.178736 4 6 0 -1.218221 -1.098462 0.178736 5 6 0 0.000000 -1.425386 -0.415471 6 6 0 1.218221 -1.098462 0.178736 7 1 0 2.148129 1.325899 -0.336560 8 1 0 0.000000 1.602622 -1.492125 9 1 0 0.000000 -1.602622 -1.492125 10 1 0 1.301827 -1.115655 1.256620 11 1 0 2.148129 -1.325899 -0.336560 12 1 0 1.301827 1.115655 1.256620 13 1 0 -2.148129 1.325899 -0.336560 14 1 0 -1.301827 1.115655 1.256620 15 1 0 -1.301827 -1.115655 1.256620 16 1 0 -2.148129 -1.325899 -0.336560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468068 3.5857398 2.2906168 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4309912431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542934777 A.U. after 7 cycles Convg = 0.6721D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459651 -0.004564360 0.000102402 2 6 0.000111145 0.002097185 -0.000240861 3 6 -0.000615143 -0.004378061 0.001228545 4 6 0.000330266 -0.004076255 0.002080918 5 6 -0.000477414 0.001909296 -0.000771501 6 6 0.001405060 -0.004262553 0.000954775 7 1 0.000082415 -0.000647994 0.000467521 8 1 -0.000183869 0.000190447 -0.000206991 9 1 0.000139607 0.000293712 0.000084653 10 1 -0.000988894 0.003965899 -0.000577382 11 1 -0.000227873 -0.000747049 0.000187768 12 1 -0.000734654 0.004047061 -0.000348161 13 1 0.000359802 -0.000696075 0.000176882 14 1 0.000272314 0.003872519 -0.001403238 15 1 0.000018074 0.003791357 -0.001632459 16 1 0.000049513 -0.000795129 -0.000102871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564360 RMS 0.001849117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003985985 RMS 0.000917117 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00575 0.00913 0.01395 0.01990 0.02720 Eigenvalues --- 0.03219 0.03963 0.04034 0.05196 0.05344 Eigenvalues --- 0.05961 0.06310 0.06450 0.06590 0.06721 Eigenvalues --- 0.07069 0.07772 0.08167 0.08310 0.08743 Eigenvalues --- 0.08958 0.09891 0.10953 0.14897 0.14921 Eigenvalues --- 0.15930 0.19255 0.26441 0.34357 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35594 0.35827 0.38737 0.40684 Eigenvalues --- 0.42211 0.446201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D36 D19 D40 1 0.21865 0.21865 0.21528 0.21528 0.21528 D15 D37 D16 D33 D17 1 0.21528 0.21190 0.21190 0.21178 0.21178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 0.00290 0.00000 0.00575 2 R2 0.00410 0.00000 0.00017 0.00913 3 R3 0.00301 0.00000 0.00000 0.01395 4 R4 -0.05305 -0.00290 0.00000 0.01990 5 R5 0.00000 0.00000 0.00023 0.02720 6 R6 0.58377 0.00000 -0.00034 0.03219 7 R7 -0.00410 0.00000 0.00000 0.03963 8 R8 -0.00301 0.00000 0.00000 0.04034 9 R9 -0.05305 0.00290 0.00000 0.05196 10 R10 -0.00301 0.00000 0.00000 0.05344 11 R11 -0.00410 0.00000 -0.00129 0.05961 12 R12 0.05305 -0.00290 0.00000 0.06310 13 R13 0.00000 0.00000 0.00000 0.06450 14 R14 0.00301 0.00000 0.00000 0.06590 15 R15 0.00410 0.00000 0.00000 0.06721 16 R16 -0.58377 0.00000 -0.00177 0.07069 17 A1 -0.04637 -0.01039 0.00000 0.07772 18 A2 -0.01453 0.00908 0.00000 0.08167 19 A3 -0.02106 -0.00119 0.00000 0.08310 20 A4 0.00000 0.00000 0.00000 0.08743 21 A5 -0.00636 0.00453 -0.00004 0.08958 22 A6 0.00636 -0.00453 0.00000 0.09891 23 A7 -0.10910 -0.00848 0.00026 0.10953 24 A8 0.04637 0.01039 0.00000 0.14897 25 A9 0.01453 -0.00908 0.00000 0.14921 26 A10 -0.04331 -0.01000 0.00000 0.15930 27 A11 0.00024 0.01361 0.00000 0.19255 28 A12 0.02106 0.00119 0.00193 0.26441 29 A13 -0.10910 0.00848 -0.00168 0.34357 30 A14 0.00024 -0.01361 0.00000 0.34436 31 A15 -0.04331 0.01000 0.00000 0.34436 32 A16 0.01453 0.00908 0.00000 0.34436 33 A17 0.04637 -0.01039 0.00000 0.34441 34 A18 0.02106 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00636 0.00453 0.00000 0.34598 37 A21 -0.00636 -0.00453 -0.00635 0.35594 38 A22 -0.01453 -0.00908 0.00442 0.35827 39 A23 -0.04637 0.01039 0.00000 0.38737 40 A24 -0.02106 0.00119 0.00000 0.40684 41 A25 0.10910 0.00848 0.00000 0.42211 42 A26 0.04331 0.01000 -0.00159 0.44620 43 A27 -0.00024 -0.01361 0.000001000.00000 44 A28 0.10910 -0.00848 0.000001000.00000 45 A29 -0.00024 0.01361 0.000001000.00000 46 A30 0.04331 -0.01000 0.000001000.00000 47 D1 0.16453 -0.08295 0.000001000.00000 48 D2 0.16320 -0.08200 0.000001000.00000 49 D3 -0.00610 -0.08831 0.000001000.00000 50 D4 -0.00743 -0.08736 0.000001000.00000 51 D5 0.05474 -0.09642 0.000001000.00000 52 D6 0.16453 -0.08295 0.000001000.00000 53 D7 -0.00610 -0.08831 0.000001000.00000 54 D8 0.05341 -0.09547 0.000001000.00000 55 D9 0.16320 -0.08200 0.000001000.00000 56 D10 -0.00743 -0.08736 0.000001000.00000 57 D11 0.00000 0.20491 0.000001000.00000 58 D12 -0.00228 0.21178 0.000001000.00000 59 D13 0.01446 0.20841 0.000001000.00000 60 D14 -0.01446 0.20841 0.000001000.00000 61 D15 -0.01674 0.21528 0.000001000.00000 62 D16 0.00000 0.21190 0.000001000.00000 63 D17 0.00228 0.21178 0.000001000.00000 64 D18 0.00000 0.21865 0.000001000.00000 65 D19 0.01674 0.21528 0.000001000.00000 66 D20 -0.05474 -0.09642 0.000001000.00000 67 D21 -0.05341 -0.09547 0.000001000.00000 68 D22 0.00610 -0.08831 0.000001000.00000 69 D23 0.00743 -0.08736 0.000001000.00000 70 D24 -0.16453 -0.08295 0.000001000.00000 71 D25 -0.16320 -0.08200 0.000001000.00000 72 D26 0.00610 -0.08831 0.000001000.00000 73 D27 -0.16453 -0.08295 0.000001000.00000 74 D28 0.00743 -0.08736 0.000001000.00000 75 D29 -0.16320 -0.08200 0.000001000.00000 76 D30 0.05474 -0.09642 0.000001000.00000 77 D31 0.05341 -0.09547 0.000001000.00000 78 D32 0.00000 0.20491 0.000001000.00000 79 D33 -0.00228 0.21178 0.000001000.00000 80 D34 0.01446 0.20841 0.000001000.00000 81 D35 -0.01446 0.20841 0.000001000.00000 82 D36 -0.01674 0.21528 0.000001000.00000 83 D37 0.00000 0.21190 0.000001000.00000 84 D38 0.00228 0.21178 0.000001000.00000 85 D39 0.00000 0.21865 0.000001000.00000 86 D40 0.01674 0.21528 0.000001000.00000 87 D41 -0.05474 -0.09642 0.000001000.00000 88 D42 -0.05341 -0.09547 0.000001000.00000 RFO step: Lambda0=5.753627428D-03 Lambda=-2.76890346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00585977 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 ClnCor: largest displacement from symmetrization is 2.90D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00065 0.00000 -0.00155 -0.00001 2.63480 R2 2.05450 0.00014 0.00000 -0.00002 -0.00002 2.05447 R3 2.04328 0.00399 0.00000 0.01093 -0.00152 2.04177 R4 2.63481 -0.00065 0.00000 -0.00135 -0.00001 2.63480 R5 2.06197 -0.00021 0.00000 -0.00001 -0.00002 2.06195 R6 4.15158 0.00017 0.00000 0.00501 0.00338 4.15496 R7 2.05450 0.00014 0.00000 -0.00002 -0.00002 2.05447 R8 2.04328 0.00399 0.00000 0.01093 -0.00152 2.04177 R9 2.63481 -0.00065 0.00000 -0.00155 -0.00001 2.63480 R10 2.04328 0.00399 0.00000 0.01093 -0.00152 2.04177 R11 2.05450 0.00014 0.00000 -0.00002 -0.00002 2.05447 R12 2.63481 -0.00065 0.00000 -0.00135 -0.00001 2.63480 R13 2.06197 -0.00021 0.00000 -0.00001 -0.00002 2.06195 R14 2.04328 0.00399 0.00000 0.01093 -0.00152 2.04177 R15 2.05450 0.00014 0.00000 -0.00002 -0.00002 2.05447 R16 4.15158 0.00017 0.00000 0.00501 0.00338 4.15496 A1 2.09010 -0.00007 0.00000 0.00013 0.00045 2.09056 A2 2.08137 -0.00042 0.00000 -0.00636 0.00111 2.08247 A3 1.98562 0.00059 0.00000 0.00975 -0.00112 1.98449 A4 2.12562 0.00085 0.00000 0.00417 -0.00042 2.12520 A5 2.04722 -0.00043 0.00000 -0.00206 0.00056 2.04778 A6 2.04722 -0.00043 0.00000 -0.00174 0.00056 2.04778 A7 1.80747 -0.00004 0.00000 -0.00063 -0.00074 1.80673 A8 2.09010 -0.00007 0.00000 -0.00060 0.00045 2.09056 A9 2.08137 -0.00042 0.00000 -0.00573 0.00111 2.08247 A10 1.78155 0.00010 0.00000 -0.00122 0.00027 1.78182 A11 1.58670 -0.00023 0.00000 -0.00427 -0.00040 1.58630 A12 1.98562 0.00059 0.00000 0.00967 -0.00112 1.98449 A13 1.80747 -0.00004 0.00000 -0.00122 -0.00074 1.80673 A14 1.58670 -0.00023 0.00000 -0.00332 -0.00040 1.58630 A15 1.78155 0.00010 0.00000 -0.00192 0.00027 1.78182 A16 2.08137 -0.00042 0.00000 -0.00636 0.00111 2.08247 A17 2.09010 -0.00007 0.00000 0.00013 0.00045 2.09056 A18 1.98562 0.00059 0.00000 0.00975 -0.00112 1.98449 A19 2.12562 0.00085 0.00000 0.00417 -0.00042 2.12520 A20 2.04722 -0.00043 0.00000 -0.00206 0.00056 2.04778 A21 2.04722 -0.00043 0.00000 -0.00174 0.00056 2.04778 A22 2.08137 -0.00042 0.00000 -0.00573 0.00111 2.08247 A23 2.09010 -0.00007 0.00000 -0.00060 0.00045 2.09056 A24 1.98562 0.00059 0.00000 0.00967 -0.00112 1.98449 A25 1.80747 -0.00004 0.00000 -0.00122 -0.00074 1.80673 A26 1.78155 0.00010 0.00000 -0.00192 0.00027 1.78182 A27 1.58670 -0.00023 0.00000 -0.00332 -0.00040 1.58630 A28 1.80747 -0.00004 0.00000 -0.00063 -0.00074 1.80673 A29 1.58670 -0.00023 0.00000 -0.00427 -0.00040 1.58630 A30 1.78155 0.00010 0.00000 -0.00122 0.00027 1.78182 D1 3.08952 -0.00033 0.00000 -0.00027 0.00183 3.09135 D2 0.33243 -0.00021 0.00000 -0.00090 -0.00036 0.33207 D3 -0.60256 0.00005 0.00000 0.00975 0.00236 -0.60020 D4 2.92354 0.00017 0.00000 0.00913 0.00016 2.92370 D5 -1.12270 0.00039 0.00000 0.00377 -0.00180 -1.12450 D6 -3.08952 0.00033 0.00000 0.00606 -0.00183 -3.09135 D7 0.60256 -0.00005 0.00000 -0.00359 -0.00236 0.60020 D8 1.63439 0.00027 0.00000 0.00434 0.00040 1.63479 D9 -0.33243 0.00021 0.00000 0.00662 0.00036 -0.33207 D10 -2.92354 -0.00017 0.00000 -0.00303 -0.00016 -2.92370 D11 0.00000 0.00000 0.00000 -0.00715 0.00000 0.00000 D12 2.10202 -0.00051 0.00000 -0.01492 0.00092 2.10294 D13 -2.18177 0.00006 0.00000 -0.00591 -0.00030 -2.18207 D14 2.18177 -0.00006 0.00000 -0.00862 0.00030 2.18207 D15 -1.99940 -0.00057 0.00000 -0.01640 0.00122 -1.99818 D16 0.00000 0.00000 0.00000 -0.00739 0.00000 0.00000 D17 -2.10202 0.00051 0.00000 0.00015 -0.00092 -2.10294 D18 0.00000 0.00000 0.00000 -0.00763 0.00000 0.00000 D19 1.99940 0.00057 0.00000 0.00138 -0.00122 1.99818 D20 1.12270 -0.00039 0.00000 0.00295 0.00180 1.12450 D21 -1.63439 -0.00027 0.00000 0.00232 -0.00040 -1.63479 D22 -0.60256 0.00005 0.00000 0.00975 0.00236 -0.60020 D23 2.92354 0.00017 0.00000 0.00913 0.00016 2.92370 D24 3.08952 -0.00033 0.00000 -0.00027 0.00183 3.09135 D25 0.33243 -0.00021 0.00000 -0.00090 -0.00036 0.33207 D26 0.60256 -0.00005 0.00000 -0.00359 -0.00236 0.60020 D27 -3.08952 0.00033 0.00000 0.00606 -0.00183 -3.09135 D28 -2.92354 -0.00017 0.00000 -0.00303 -0.00016 -2.92370 D29 -0.33243 0.00021 0.00000 0.00662 0.00036 -0.33207 D30 1.12270 -0.00039 0.00000 0.00295 0.00180 1.12450 D31 -1.63439 -0.00027 0.00000 0.00232 -0.00040 -1.63479 D32 0.00000 0.00000 0.00000 -0.00715 0.00000 0.00000 D33 -2.10202 0.00051 0.00000 0.00015 -0.00092 -2.10294 D34 2.18177 -0.00006 0.00000 -0.00862 0.00030 2.18207 D35 -2.18177 0.00006 0.00000 -0.00591 -0.00030 -2.18207 D36 1.99940 0.00057 0.00000 0.00138 -0.00122 1.99818 D37 0.00000 0.00000 0.00000 -0.00739 0.00000 0.00000 D38 2.10202 -0.00051 0.00000 -0.01492 0.00092 2.10294 D39 0.00000 0.00000 0.00000 -0.00763 0.00000 0.00000 D40 -1.99940 -0.00057 0.00000 -0.01640 0.00122 -1.99818 D41 -1.12270 0.00039 0.00000 0.00377 -0.00180 -1.12450 D42 1.63439 0.00027 0.00000 0.00434 0.00040 1.63479 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.005782 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy= 4.038583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987732 -0.718043 -2.543095 2 6 0 -0.030290 -1.223155 -1.735322 3 6 0 -0.682320 -0.428566 -0.793255 4 6 0 0.906626 0.078680 0.639325 5 6 0 2.029719 -0.565529 0.121964 6 6 0 2.576678 -0.210797 -1.110515 7 1 0 1.506335 -1.377916 -3.234166 8 1 0 -0.063417 -2.303814 -1.588165 9 1 0 2.252950 -1.564351 0.500252 10 1 0 2.551195 0.823266 -1.422685 11 1 0 3.424421 -0.765597 -1.504836 12 1 0 0.938043 0.308292 -2.877089 13 1 0 -1.439231 -0.867349 -0.147874 14 1 0 -0.847018 0.617704 -1.006746 15 1 0 0.766134 1.132678 0.447658 16 1 0 0.478856 -0.255030 1.581456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394276 0.000000 3 C 2.436147 1.394276 0.000000 4 C 3.281638 2.865578 2.198712 0.000000 5 C 2.865578 2.850548 2.865578 1.394276 0.000000 6 C 2.198712 2.865578 3.281638 2.436147 1.394276 7 H 1.087180 2.152139 3.413140 4.181538 3.492494 8 H 2.128727 1.091136 2.128727 3.402789 3.213626 9 H 3.402789 3.213626 3.402789 2.128727 1.091136 10 H 2.464826 3.309025 3.524043 2.740602 2.141642 11 H 2.649094 3.492494 4.181538 3.413140 2.152139 12 H 1.080456 2.141642 2.740602 3.524043 3.309025 13 H 3.413140 2.152139 1.087180 2.649094 3.492494 14 H 2.740602 2.141642 1.080456 2.464826 3.309025 15 H 3.524043 3.309025 2.464826 1.080456 2.141642 16 H 4.181538 3.492494 2.649094 1.087180 2.152139 6 7 8 9 10 6 C 0.000000 7 H 2.649094 0.000000 8 H 3.402789 2.455755 0.000000 9 H 2.128727 3.812883 3.205284 0.000000 10 H 1.080456 3.036182 4.079486 3.080154 0.000000 11 H 1.087180 2.654162 3.812883 2.455755 1.814872 12 H 2.464826 1.814872 3.080154 4.079486 2.232207 13 H 4.181538 4.296770 2.455755 3.812883 4.517390 14 H 3.524043 3.805545 3.080154 4.079486 3.429739 15 H 2.740602 4.517390 4.079486 3.080154 2.603913 16 H 3.413140 5.050427 3.812883 2.455755 3.805545 11 12 13 14 15 11 H 0.000000 12 H 3.036182 0.000000 13 H 5.050427 3.805545 0.000000 14 H 4.517390 2.603913 1.814872 0.000000 15 H 3.805545 3.429739 3.036182 2.232207 0.000000 16 H 4.296770 4.517390 2.654162 3.036182 1.814872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218073 1.099356 0.178985 2 6 0 0.000000 1.425274 -0.416061 3 6 0 -1.218073 1.099356 0.178985 4 6 0 -1.218073 -1.099356 0.178985 5 6 0 0.000000 -1.425274 -0.416061 6 6 0 1.218073 -1.099356 0.178985 7 1 0 2.148385 1.327081 -0.335430 8 1 0 0.000000 1.602642 -1.492685 9 1 0 0.000000 -1.602642 -1.492685 10 1 0 1.301956 -1.116104 1.256049 11 1 0 2.148385 -1.327081 -0.335430 12 1 0 1.301956 1.116104 1.256049 13 1 0 -2.148385 1.327081 -0.335430 14 1 0 -1.301956 1.116104 1.256049 15 1 0 -1.301956 -1.116104 1.256049 16 1 0 -2.148385 -1.327081 -0.335430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468418 3.5828392 2.2896612 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4066198083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542894428 A.U. after 7 cycles Convg = 0.7869D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592150 -0.005158532 0.000216181 2 6 0.000021756 0.002349483 -0.000367912 3 6 -0.000591931 -0.004953290 0.001456832 4 6 0.000306057 -0.004666622 0.002266450 5 6 -0.000437916 0.002202740 -0.000782349 6 6 0.001490137 -0.004871863 0.001025799 7 1 0.000103445 -0.000744058 0.000530976 8 1 -0.000171452 0.000218172 -0.000199727 9 1 0.000122970 0.000312161 0.000065722 10 1 -0.001107408 0.004526295 -0.000653209 11 1 -0.000256533 -0.000858976 0.000206422 12 1 -0.000844832 0.004610118 -0.000416473 13 1 0.000407906 -0.000796832 0.000211969 14 1 0.000290150 0.004413387 -0.001605681 15 1 0.000027575 0.004329564 -0.001842416 16 1 0.000047927 -0.000911749 -0.000112584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158532 RMS 0.002099223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004546790 RMS 0.001043864 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00575 0.00930 0.01397 0.01988 0.02603 Eigenvalues --- 0.03284 0.03963 0.04030 0.05193 0.05343 Eigenvalues --- 0.05747 0.06312 0.06449 0.06583 0.06720 Eigenvalues --- 0.07007 0.07768 0.08164 0.08309 0.08742 Eigenvalues --- 0.08940 0.09887 0.10832 0.14907 0.14930 Eigenvalues --- 0.15919 0.19243 0.26322 0.34355 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35541 0.35907 0.38737 0.40680 Eigenvalues --- 0.42213 0.445051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21867 0.21867 0.21529 0.21529 0.21529 D15 D37 D16 D33 D17 1 0.21529 0.21191 0.21191 0.21179 0.21179 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.00290 0.00000 0.00575 2 R2 0.00410 0.00000 0.00003 0.00930 3 R3 0.00301 0.00000 0.00000 0.01397 4 R4 -0.05307 -0.00290 0.00000 0.01988 5 R5 0.00000 0.00000 -0.00010 0.02603 6 R6 0.58371 0.00000 -0.00047 0.03284 7 R7 -0.00410 0.00000 0.00000 0.03963 8 R8 -0.00301 0.00000 0.00000 0.04030 9 R9 -0.05307 0.00290 0.00000 0.05193 10 R10 -0.00301 0.00000 0.00000 0.05343 11 R11 -0.00410 0.00000 -0.00155 0.05747 12 R12 0.05307 -0.00290 0.00000 0.06312 13 R13 0.00000 0.00000 0.00000 0.06449 14 R14 0.00301 0.00000 0.00000 0.06583 15 R15 0.00410 0.00000 0.00000 0.06720 16 R16 -0.58371 0.00000 -0.00202 0.07007 17 A1 -0.04633 -0.01040 0.00000 0.07768 18 A2 -0.01446 0.00909 0.00000 0.08164 19 A3 -0.02100 -0.00119 0.00000 0.08309 20 A4 0.00000 0.00000 0.00000 0.08742 21 A5 -0.00640 0.00451 -0.00007 0.08940 22 A6 0.00640 -0.00451 0.00000 0.09887 23 A7 -0.10908 -0.00849 0.00019 0.10832 24 A8 0.04633 0.01040 0.00000 0.14907 25 A9 0.01446 -0.00909 0.00000 0.14930 26 A10 -0.04324 -0.01001 0.00000 0.15919 27 A11 0.00029 0.01363 0.00000 0.19243 28 A12 0.02100 0.00119 0.00220 0.26322 29 A13 -0.10908 0.00849 -0.00197 0.34355 30 A14 0.00029 -0.01363 0.00000 0.34436 31 A15 -0.04324 0.01001 0.00000 0.34436 32 A16 0.01446 0.00909 0.00000 0.34436 33 A17 0.04633 -0.01040 0.00000 0.34441 34 A18 0.02100 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00640 0.00451 0.00000 0.34598 37 A21 -0.00640 -0.00451 -0.00624 0.35541 38 A22 -0.01446 -0.00909 0.00620 0.35907 39 A23 -0.04633 0.01040 0.00000 0.38737 40 A24 -0.02100 0.00119 0.00000 0.40680 41 A25 0.10908 0.00849 0.00000 0.42213 42 A26 0.04324 0.01001 -0.00173 0.44505 43 A27 -0.00029 -0.01363 0.000001000.00000 44 A28 0.10908 -0.00849 0.000001000.00000 45 A29 -0.00029 0.01363 0.000001000.00000 46 A30 0.04324 -0.01001 0.000001000.00000 47 D1 0.16458 -0.08292 0.000001000.00000 48 D2 0.16325 -0.08198 0.000001000.00000 49 D3 -0.00613 -0.08828 0.000001000.00000 50 D4 -0.00746 -0.08735 0.000001000.00000 51 D5 0.05481 -0.09641 0.000001000.00000 52 D6 0.16458 -0.08292 0.000001000.00000 53 D7 -0.00613 -0.08829 0.000001000.00000 54 D8 0.05348 -0.09547 0.000001000.00000 55 D9 0.16325 -0.08198 0.000001000.00000 56 D10 -0.00746 -0.08735 0.000001000.00000 57 D11 0.00000 0.20490 0.000001000.00000 58 D12 -0.00227 0.21179 0.000001000.00000 59 D13 0.01445 0.20841 0.000001000.00000 60 D14 -0.01445 0.20841 0.000001000.00000 61 D15 -0.01672 0.21529 0.000001000.00000 62 D16 0.00000 0.21191 0.000001000.00000 63 D17 0.00227 0.21179 0.000001000.00000 64 D18 0.00000 0.21867 0.000001000.00000 65 D19 0.01672 0.21529 0.000001000.00000 66 D20 -0.05481 -0.09641 0.000001000.00000 67 D21 -0.05348 -0.09547 0.000001000.00000 68 D22 0.00613 -0.08828 0.000001000.00000 69 D23 0.00746 -0.08735 0.000001000.00000 70 D24 -0.16458 -0.08292 0.000001000.00000 71 D25 -0.16325 -0.08198 0.000001000.00000 72 D26 0.00613 -0.08829 0.000001000.00000 73 D27 -0.16458 -0.08292 0.000001000.00000 74 D28 0.00746 -0.08735 0.000001000.00000 75 D29 -0.16325 -0.08198 0.000001000.00000 76 D30 0.05481 -0.09641 0.000001000.00000 77 D31 0.05348 -0.09547 0.000001000.00000 78 D32 0.00000 0.20490 0.000001000.00000 79 D33 -0.00227 0.21179 0.000001000.00000 80 D34 0.01445 0.20841 0.000001000.00000 81 D35 -0.01445 0.20841 0.000001000.00000 82 D36 -0.01672 0.21529 0.000001000.00000 83 D37 0.00000 0.21191 0.000001000.00000 84 D38 0.00227 0.21179 0.000001000.00000 85 D39 0.00000 0.21867 0.000001000.00000 86 D40 0.01672 0.21529 0.000001000.00000 87 D41 -0.05481 -0.09641 0.000001000.00000 88 D42 -0.05348 -0.09547 0.000001000.00000 RFO step: Lambda0=5.753294086D-03 Lambda=-3.59516582D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631630 RMS(Int)= 0.00003783 Iteration 2 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 ClnCor: largest displacement from symmetrization is 2.93D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63480 -0.00074 0.00000 -0.00139 0.00016 2.63496 R2 2.05447 0.00016 0.00000 0.00001 0.00001 2.05449 R3 2.04177 0.00455 0.00000 0.01249 -0.00008 2.04169 R4 2.63480 -0.00074 0.00000 -0.00119 0.00016 2.63496 R5 2.06195 -0.00024 0.00000 0.00001 0.00000 2.06195 R6 4.15496 0.00013 0.00000 -0.00096 -0.00261 4.15236 R7 2.05447 0.00016 0.00000 0.00001 0.00001 2.05449 R8 2.04177 0.00455 0.00000 0.01249 -0.00008 2.04169 R9 2.63480 -0.00074 0.00000 -0.00139 0.00016 2.63496 R10 2.04177 0.00455 0.00000 0.01249 -0.00008 2.04169 R11 2.05447 0.00016 0.00000 0.00001 0.00001 2.05449 R12 2.63480 -0.00074 0.00000 -0.00119 0.00016 2.63496 R13 2.06195 -0.00024 0.00000 0.00001 0.00000 2.06195 R14 2.04177 0.00455 0.00000 0.01249 -0.00008 2.04169 R15 2.05447 0.00016 0.00000 0.00001 0.00001 2.05449 R16 4.15496 0.00013 0.00000 -0.00096 -0.00261 4.15236 A1 2.09056 -0.00008 0.00000 -0.00052 -0.00019 2.09037 A2 2.08247 -0.00048 0.00000 -0.00775 -0.00020 2.08227 A3 1.98449 0.00067 0.00000 0.01079 -0.00020 1.98430 A4 2.12520 0.00093 0.00000 0.00451 -0.00013 2.12508 A5 2.04778 -0.00047 0.00000 -0.00264 0.00001 2.04779 A6 2.04778 -0.00047 0.00000 -0.00232 0.00001 2.04779 A7 1.80673 -0.00004 0.00000 0.00069 0.00056 1.80730 A8 2.09056 -0.00008 0.00000 -0.00125 -0.00019 2.09037 A9 2.08247 -0.00048 0.00000 -0.00711 -0.00020 2.08227 A10 1.78182 0.00010 0.00000 -0.00125 0.00026 1.78209 A11 1.58630 -0.00024 0.00000 -0.00364 0.00028 1.58657 A12 1.98449 0.00067 0.00000 0.01071 -0.00020 1.98430 A13 1.80673 -0.00004 0.00000 0.00009 0.00056 1.80730 A14 1.58630 -0.00024 0.00000 -0.00268 0.00028 1.58657 A15 1.78182 0.00010 0.00000 -0.00195 0.00026 1.78209 A16 2.08247 -0.00048 0.00000 -0.00775 -0.00020 2.08227 A17 2.09056 -0.00008 0.00000 -0.00052 -0.00019 2.09037 A18 1.98449 0.00067 0.00000 0.01079 -0.00020 1.98430 A19 2.12520 0.00093 0.00000 0.00451 -0.00013 2.12508 A20 2.04778 -0.00047 0.00000 -0.00264 0.00001 2.04779 A21 2.04778 -0.00047 0.00000 -0.00232 0.00001 2.04779 A22 2.08247 -0.00048 0.00000 -0.00711 -0.00020 2.08227 A23 2.09056 -0.00008 0.00000 -0.00125 -0.00019 2.09037 A24 1.98449 0.00067 0.00000 0.01071 -0.00020 1.98430 A25 1.80673 -0.00004 0.00000 0.00009 0.00056 1.80730 A26 1.78182 0.00010 0.00000 -0.00195 0.00026 1.78209 A27 1.58630 -0.00024 0.00000 -0.00268 0.00028 1.58657 A28 1.80673 -0.00004 0.00000 0.00069 0.00056 1.80730 A29 1.58630 -0.00024 0.00000 -0.00364 0.00028 1.58657 A30 1.78182 0.00010 0.00000 -0.00125 0.00026 1.78209 D1 3.09135 -0.00039 0.00000 -0.00260 -0.00047 3.09088 D2 0.33207 -0.00023 0.00000 -0.00072 -0.00018 0.33189 D3 -0.60020 0.00003 0.00000 0.00575 -0.00172 -0.60192 D4 2.92370 0.00019 0.00000 0.00763 -0.00143 2.92227 D5 -1.12450 0.00044 0.00000 0.00675 0.00112 -1.12338 D6 -3.09135 0.00039 0.00000 0.00845 0.00047 -3.09088 D7 0.60020 -0.00003 0.00000 0.00047 0.00172 0.60192 D8 1.63479 0.00028 0.00000 0.00480 0.00082 1.63561 D9 -0.33207 0.00023 0.00000 0.00650 0.00018 -0.33189 D10 -2.92370 -0.00019 0.00000 -0.00147 0.00143 -2.92227 D11 0.00000 0.00000 0.00000 -0.00722 0.00000 0.00000 D12 2.10294 -0.00058 0.00000 -0.01605 -0.00004 2.10289 D13 -2.18207 0.00007 0.00000 -0.00582 -0.00015 -2.18222 D14 2.18207 -0.00007 0.00000 -0.00888 0.00015 2.18222 D15 -1.99818 -0.00065 0.00000 -0.01771 0.00011 -1.99807 D16 0.00000 0.00000 0.00000 -0.00747 0.00000 0.00000 D17 -2.10294 0.00058 0.00000 0.00112 0.00004 -2.10289 D18 0.00000 0.00000 0.00000 -0.00771 0.00000 0.00000 D19 1.99818 0.00065 0.00000 0.00252 -0.00011 1.99807 D20 1.12450 -0.00044 0.00000 0.00005 -0.00112 1.12338 D21 -1.63479 -0.00028 0.00000 0.00193 -0.00082 -1.63561 D22 -0.60020 0.00003 0.00000 0.00575 -0.00172 -0.60192 D23 2.92370 0.00019 0.00000 0.00763 -0.00143 2.92227 D24 3.09135 -0.00039 0.00000 -0.00260 -0.00047 3.09088 D25 0.33207 -0.00023 0.00000 -0.00072 -0.00018 0.33189 D26 0.60020 -0.00003 0.00000 0.00047 0.00172 0.60192 D27 -3.09135 0.00039 0.00000 0.00845 0.00047 -3.09088 D28 -2.92370 -0.00019 0.00000 -0.00147 0.00143 -2.92227 D29 -0.33207 0.00023 0.00000 0.00650 0.00018 -0.33189 D30 1.12450 -0.00044 0.00000 0.00005 -0.00112 1.12338 D31 -1.63479 -0.00028 0.00000 0.00193 -0.00082 -1.63561 D32 0.00000 0.00000 0.00000 -0.00722 0.00000 0.00000 D33 -2.10294 0.00058 0.00000 0.00112 0.00004 -2.10289 D34 2.18207 -0.00007 0.00000 -0.00888 0.00015 2.18222 D35 -2.18207 0.00007 0.00000 -0.00582 -0.00015 -2.18222 D36 1.99818 0.00065 0.00000 0.00252 -0.00011 1.99807 D37 0.00000 0.00000 0.00000 -0.00747 0.00000 0.00000 D38 2.10294 -0.00058 0.00000 -0.01605 -0.00004 2.10289 D39 0.00000 0.00000 0.00000 -0.00771 0.00000 0.00000 D40 -1.99818 -0.00065 0.00000 -0.01771 0.00011 -1.99807 D41 -1.12450 0.00044 0.00000 0.00675 0.00112 -1.12338 D42 1.63479 0.00028 0.00000 0.00480 0.00082 1.63561 Item Value Threshold Converged? Maximum Force 0.004547 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.004501 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy= 1.262540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988100 -0.716219 -2.543091 2 6 0 -0.030537 -1.221223 -1.735877 3 6 0 -0.681996 -0.426734 -0.793204 4 6 0 0.905953 0.080194 0.638477 5 6 0 2.029608 -0.563554 0.121532 6 6 0 2.576049 -0.209291 -1.111409 7 1 0 1.506450 -1.376174 -3.234284 8 1 0 -0.064433 -2.301958 -1.589442 9 1 0 2.253578 -1.561969 0.500458 10 1 0 2.550905 0.824762 -1.423494 11 1 0 3.423946 -0.764043 -1.505486 12 1 0 0.938319 0.309969 -2.877388 13 1 0 -1.439055 -0.865617 -0.148055 14 1 0 -0.847023 0.619430 -1.006750 15 1 0 0.765563 1.134222 0.447143 16 1 0 0.478441 -0.253487 1.580744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394362 0.000000 3 C 2.436212 1.394362 0.000000 4 C 3.280762 2.865006 2.197332 0.000000 5 C 2.865006 2.850736 2.865006 1.394362 0.000000 6 C 2.197332 2.865006 3.280762 2.436212 1.394362 7 H 1.087187 2.152106 3.413151 4.180895 3.492212 8 H 2.128812 1.091137 2.128812 3.402928 3.214730 9 H 3.402928 3.214730 3.402928 2.128812 1.091137 10 H 2.463833 3.308697 3.523514 2.740798 2.141559 11 H 2.648066 3.492212 4.180895 3.413151 2.152106 12 H 1.080414 2.141559 2.740798 3.523514 3.308697 13 H 3.413151 2.152106 1.087187 2.648066 3.492212 14 H 2.740798 2.141559 1.080414 2.463833 3.308697 15 H 3.523514 3.308697 2.463833 1.080414 2.141559 16 H 4.180895 3.492212 2.648066 1.087187 2.152106 6 7 8 9 10 6 C 0.000000 7 H 2.648066 0.000000 8 H 3.402928 2.455658 0.000000 9 H 2.128812 3.813269 3.207560 0.000000 10 H 1.080414 3.035451 4.079694 3.080013 0.000000 11 H 1.087187 2.653345 3.813269 2.455658 1.814724 12 H 2.463833 1.814724 3.080013 4.079694 2.231424 13 H 4.180895 4.296682 2.455658 3.813269 4.517069 14 H 3.523514 3.805676 3.080013 4.079694 3.429540 15 H 2.740798 4.517069 4.079694 3.080013 2.604322 16 H 3.413151 5.049923 3.813269 2.455658 3.805676 11 12 13 14 15 11 H 0.000000 12 H 3.035451 0.000000 13 H 5.049923 3.805676 0.000000 14 H 4.517069 2.604322 1.814724 0.000000 15 H 3.805676 3.429540 3.035451 2.231424 0.000000 16 H 4.296682 4.517069 2.653345 3.035451 1.814724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218106 1.098666 0.178895 2 6 0 0.000000 1.425368 -0.415856 3 6 0 -1.218106 1.098666 0.178895 4 6 0 -1.218106 -1.098666 0.178895 5 6 0 0.000000 -1.425368 -0.415856 6 6 0 1.218106 -1.098666 0.178895 7 1 0 2.148341 1.326672 -0.335547 8 1 0 0.000000 1.603780 -1.492308 9 1 0 0.000000 -1.603780 -1.492308 10 1 0 1.302161 -1.115712 1.255899 11 1 0 2.148341 -1.326672 -0.335547 12 1 0 1.302161 1.115712 1.255899 13 1 0 -2.148341 1.326672 -0.335547 14 1 0 -1.302161 1.115712 1.255899 15 1 0 -1.302161 -1.115712 1.255899 16 1 0 -2.148341 -1.326672 -0.335547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469950 3.5847708 2.2903016 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4270034999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542893192 A.U. after 7 cycles Convg = 0.2702D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535828 -0.005191856 0.000209604 2 6 0.000025355 0.002342045 -0.000363247 3 6 -0.000607222 -0.004993726 0.001407264 4 6 0.000366899 -0.004682753 0.002285524 5 6 -0.000439989 0.002193492 -0.000782798 6 6 0.001509950 -0.004880883 0.001087863 7 1 0.000099723 -0.000747416 0.000524857 8 1 -0.000140891 0.000220046 -0.000170869 9 1 0.000093809 0.000294970 0.000040734 10 1 -0.001118093 0.004556828 -0.000673207 11 1 -0.000249486 -0.000858895 0.000210013 12 1 -0.000835705 0.004646976 -0.000418609 13 1 0.000401109 -0.000799656 0.000209071 14 1 0.000294601 0.004451056 -0.001602915 15 1 0.000012213 0.004360908 -0.001857514 16 1 0.000051900 -0.000911136 -0.000105772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005191856 RMS 0.002110610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004581774 RMS 0.001050821 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00575 0.00950 0.01396 0.01988 0.02143 Eigenvalues --- 0.03318 0.03962 0.04032 0.05193 0.05342 Eigenvalues --- 0.05694 0.06309 0.06450 0.06588 0.06721 Eigenvalues --- 0.06778 0.07768 0.08166 0.08310 0.08743 Eigenvalues --- 0.08937 0.09892 0.10723 0.14905 0.14929 Eigenvalues --- 0.15928 0.19248 0.26247 0.34340 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35654 0.36110 0.38736 0.40681 Eigenvalues --- 0.42212 0.445081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D40 1 0.21866 0.21866 0.21527 0.21527 0.21527 D15 D37 D16 D17 D33 1 0.21527 0.21189 0.21189 0.21178 0.21178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.00290 0.00000 0.00575 2 R2 0.00410 0.00000 0.00005 0.00950 3 R3 0.00301 0.00000 0.00000 0.01396 4 R4 -0.05306 -0.00290 0.00000 0.01988 5 R5 0.00000 0.00000 -0.00014 0.02143 6 R6 0.58374 0.00000 -0.00041 0.03318 7 R7 -0.00410 0.00000 0.00000 0.03962 8 R8 -0.00301 0.00000 0.00000 0.04032 9 R9 -0.05306 0.00290 0.00000 0.05193 10 R10 -0.00301 0.00000 0.00000 0.05342 11 R11 -0.00410 0.00000 -0.00153 0.05694 12 R12 0.05306 -0.00290 0.00000 0.06309 13 R13 0.00000 0.00000 0.00000 0.06450 14 R14 0.00301 0.00000 0.00000 0.06588 15 R15 0.00410 0.00000 0.00000 0.06721 16 R16 -0.58374 0.00000 -0.00197 0.06778 17 A1 -0.04641 -0.01039 0.00000 0.07768 18 A2 -0.01453 0.00908 0.00000 0.08166 19 A3 -0.02104 -0.00119 0.00000 0.08310 20 A4 0.00000 0.00000 0.00000 0.08743 21 A5 -0.00638 0.00451 -0.00010 0.08937 22 A6 0.00638 -0.00451 0.00000 0.09892 23 A7 -0.10909 -0.00848 0.00023 0.10723 24 A8 0.04641 0.01039 0.00000 0.14905 25 A9 0.01453 -0.00908 0.00000 0.14929 26 A10 -0.04326 -0.01000 0.00000 0.15928 27 A11 0.00028 0.01362 0.00000 0.19248 28 A12 0.02104 0.00119 0.00219 0.26247 29 A13 -0.10909 0.00848 -0.00198 0.34340 30 A14 0.00028 -0.01362 0.00000 0.34436 31 A15 -0.04326 0.01000 0.00000 0.34436 32 A16 0.01453 0.00908 0.00000 0.34436 33 A17 0.04641 -0.01039 0.00000 0.34441 34 A18 0.02104 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00638 0.00451 0.00000 0.34598 37 A21 -0.00638 -0.00451 -0.00252 0.35654 38 A22 -0.01453 -0.00908 0.00846 0.36110 39 A23 -0.04641 0.01039 0.00000 0.38736 40 A24 -0.02104 0.00119 0.00000 0.40681 41 A25 0.10909 0.00848 0.00000 0.42212 42 A26 0.04326 0.01000 -0.00203 0.44508 43 A27 -0.00028 -0.01362 0.000001000.00000 44 A28 0.10909 -0.00848 0.000001000.00000 45 A29 -0.00028 0.01362 0.000001000.00000 46 A30 0.04326 -0.01000 0.000001000.00000 47 D1 0.16455 -0.08295 0.000001000.00000 48 D2 0.16322 -0.08201 0.000001000.00000 49 D3 -0.00612 -0.08830 0.000001000.00000 50 D4 -0.00745 -0.08736 0.000001000.00000 51 D5 0.05479 -0.09642 0.000001000.00000 52 D6 0.16455 -0.08295 0.000001000.00000 53 D7 -0.00612 -0.08830 0.000001000.00000 54 D8 0.05346 -0.09548 0.000001000.00000 55 D9 0.16322 -0.08201 0.000001000.00000 56 D10 -0.00745 -0.08736 0.000001000.00000 57 D11 0.00000 0.20491 0.000001000.00000 58 D12 -0.00227 0.21178 0.000001000.00000 59 D13 0.01448 0.20840 0.000001000.00000 60 D14 -0.01448 0.20840 0.000001000.00000 61 D15 -0.01675 0.21527 0.000001000.00000 62 D16 0.00000 0.21189 0.000001000.00000 63 D17 0.00227 0.21178 0.000001000.00000 64 D18 0.00000 0.21866 0.000001000.00000 65 D19 0.01675 0.21527 0.000001000.00000 66 D20 -0.05479 -0.09642 0.000001000.00000 67 D21 -0.05346 -0.09548 0.000001000.00000 68 D22 0.00612 -0.08830 0.000001000.00000 69 D23 0.00745 -0.08736 0.000001000.00000 70 D24 -0.16455 -0.08295 0.000001000.00000 71 D25 -0.16322 -0.08201 0.000001000.00000 72 D26 0.00612 -0.08830 0.000001000.00000 73 D27 -0.16455 -0.08295 0.000001000.00000 74 D28 0.00745 -0.08736 0.000001000.00000 75 D29 -0.16322 -0.08201 0.000001000.00000 76 D30 0.05479 -0.09642 0.000001000.00000 77 D31 0.05346 -0.09548 0.000001000.00000 78 D32 0.00000 0.20491 0.000001000.00000 79 D33 -0.00227 0.21178 0.000001000.00000 80 D34 0.01448 0.20840 0.000001000.00000 81 D35 -0.01448 0.20840 0.000001000.00000 82 D36 -0.01675 0.21527 0.000001000.00000 83 D37 0.00000 0.21189 0.000001000.00000 84 D38 0.00227 0.21178 0.000001000.00000 85 D39 0.00000 0.21866 0.000001000.00000 86 D40 0.01675 0.21527 0.000001000.00000 87 D41 -0.05479 -0.09642 0.000001000.00000 88 D42 -0.05346 -0.09548 0.000001000.00000 RFO step: Lambda0=5.753957915D-03 Lambda=-3.58975321D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00678594 RMS(Int)= 0.00004084 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 ClnCor: largest displacement from symmetrization is 3.37D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 -0.00076 0.00000 -0.00130 0.00049 2.63545 R2 2.05449 0.00017 0.00000 -0.00007 -0.00007 2.05442 R3 2.04169 0.00458 0.00000 0.01239 -0.00207 2.03962 R4 2.63496 -0.00076 0.00000 -0.00106 0.00049 2.63545 R5 2.06195 -0.00024 0.00000 0.00018 0.00017 2.06212 R6 4.15236 0.00016 0.00000 -0.00078 -0.00268 4.14968 R7 2.05449 0.00017 0.00000 -0.00007 -0.00007 2.05442 R8 2.04169 0.00458 0.00000 0.01239 -0.00207 2.03962 R9 2.63496 -0.00076 0.00000 -0.00130 0.00049 2.63545 R10 2.04169 0.00458 0.00000 0.01239 -0.00207 2.03962 R11 2.05449 0.00017 0.00000 -0.00007 -0.00007 2.05442 R12 2.63496 -0.00076 0.00000 -0.00106 0.00049 2.63545 R13 2.06195 -0.00024 0.00000 0.00018 0.00017 2.06212 R14 2.04169 0.00458 0.00000 0.01239 -0.00207 2.03962 R15 2.05449 0.00017 0.00000 -0.00007 -0.00007 2.05442 R16 4.15236 0.00016 0.00000 -0.00078 -0.00268 4.14968 A1 2.09037 -0.00009 0.00000 -0.00046 -0.00008 2.09028 A2 2.08227 -0.00048 0.00000 -0.00802 0.00066 2.08293 A3 1.98430 0.00067 0.00000 0.01086 -0.00180 1.98249 A4 2.12508 0.00093 0.00000 0.00480 -0.00053 2.12454 A5 2.04779 -0.00047 0.00000 -0.00284 0.00020 2.04799 A6 2.04779 -0.00047 0.00000 -0.00248 0.00020 2.04799 A7 1.80730 -0.00005 0.00000 0.00053 0.00039 1.80769 A8 2.09037 -0.00009 0.00000 -0.00131 -0.00008 2.09028 A9 2.08227 -0.00048 0.00000 -0.00729 0.00066 2.08293 A10 1.78209 0.00009 0.00000 -0.00094 0.00080 1.78289 A11 1.58657 -0.00024 0.00000 -0.00342 0.00109 1.58766 A12 1.98430 0.00067 0.00000 0.01076 -0.00180 1.98249 A13 1.80730 -0.00005 0.00000 -0.00016 0.00039 1.80769 A14 1.58657 -0.00024 0.00000 -0.00232 0.00109 1.58766 A15 1.78209 0.00009 0.00000 -0.00175 0.00080 1.78289 A16 2.08227 -0.00048 0.00000 -0.00802 0.00066 2.08293 A17 2.09037 -0.00009 0.00000 -0.00046 -0.00008 2.09028 A18 1.98430 0.00067 0.00000 0.01086 -0.00180 1.98249 A19 2.12508 0.00093 0.00000 0.00480 -0.00053 2.12454 A20 2.04779 -0.00047 0.00000 -0.00284 0.00020 2.04799 A21 2.04779 -0.00047 0.00000 -0.00248 0.00020 2.04799 A22 2.08227 -0.00048 0.00000 -0.00729 0.00066 2.08293 A23 2.09037 -0.00009 0.00000 -0.00131 -0.00008 2.09028 A24 1.98430 0.00067 0.00000 0.01076 -0.00180 1.98249 A25 1.80730 -0.00005 0.00000 -0.00016 0.00039 1.80769 A26 1.78209 0.00009 0.00000 -0.00175 0.00080 1.78289 A27 1.58657 -0.00024 0.00000 -0.00232 0.00109 1.58766 A28 1.80730 -0.00005 0.00000 0.00053 0.00039 1.80769 A29 1.58657 -0.00024 0.00000 -0.00342 0.00109 1.58766 A30 1.78209 0.00009 0.00000 -0.00094 0.00080 1.78289 D1 3.09088 -0.00038 0.00000 -0.00173 0.00072 3.09160 D2 0.33189 -0.00022 0.00000 0.00042 0.00104 0.33292 D3 -0.60192 0.00005 0.00000 0.00634 -0.00228 -0.60420 D4 2.92227 0.00021 0.00000 0.00848 -0.00196 2.92031 D5 -1.12338 0.00043 0.00000 0.00701 0.00052 -1.12286 D6 -3.09088 0.00038 0.00000 0.00847 -0.00072 -3.09160 D7 0.60192 -0.00005 0.00000 0.00083 0.00228 0.60420 D8 1.63561 0.00026 0.00000 0.00479 0.00021 1.63582 D9 -0.33189 0.00022 0.00000 0.00624 -0.00104 -0.33292 D10 -2.92227 -0.00021 0.00000 -0.00139 0.00196 -2.92031 D11 0.00000 0.00000 0.00000 -0.00832 0.00000 0.00000 D12 2.10289 -0.00057 0.00000 -0.01737 0.00107 2.10396 D13 -2.18222 0.00007 0.00000 -0.00695 -0.00043 -2.18265 D14 2.18222 -0.00007 0.00000 -0.00996 0.00043 2.18265 D15 -1.99807 -0.00065 0.00000 -0.01901 0.00150 -1.99657 D16 0.00000 0.00000 0.00000 -0.00860 0.00000 0.00000 D17 -2.10289 0.00057 0.00000 0.00017 -0.00107 -2.10396 D18 0.00000 0.00000 0.00000 -0.00887 0.00000 0.00000 D19 1.99807 0.00065 0.00000 0.00154 -0.00150 1.99657 D20 1.12338 -0.00043 0.00000 0.00081 -0.00052 1.12286 D21 -1.63561 -0.00026 0.00000 0.00296 -0.00021 -1.63582 D22 -0.60192 0.00005 0.00000 0.00634 -0.00228 -0.60420 D23 2.92227 0.00021 0.00000 0.00848 -0.00196 2.92031 D24 3.09088 -0.00038 0.00000 -0.00173 0.00072 3.09160 D25 0.33189 -0.00022 0.00000 0.00042 0.00104 0.33292 D26 0.60192 -0.00005 0.00000 0.00083 0.00228 0.60420 D27 -3.09088 0.00038 0.00000 0.00847 -0.00072 -3.09160 D28 -2.92227 -0.00021 0.00000 -0.00139 0.00196 -2.92031 D29 -0.33189 0.00022 0.00000 0.00624 -0.00104 -0.33292 D30 1.12338 -0.00043 0.00000 0.00081 -0.00052 1.12286 D31 -1.63561 -0.00026 0.00000 0.00296 -0.00021 -1.63582 D32 0.00000 0.00000 0.00000 -0.00832 0.00000 0.00000 D33 -2.10289 0.00057 0.00000 0.00017 -0.00107 -2.10396 D34 2.18222 -0.00007 0.00000 -0.00996 0.00043 2.18265 D35 -2.18222 0.00007 0.00000 -0.00695 -0.00043 -2.18265 D36 1.99807 0.00065 0.00000 0.00154 -0.00150 1.99657 D37 0.00000 0.00000 0.00000 -0.00860 0.00000 0.00000 D38 2.10289 -0.00057 0.00000 -0.01737 0.00107 2.10396 D39 0.00000 0.00000 0.00000 -0.00887 0.00000 0.00000 D40 -1.99807 -0.00065 0.00000 -0.01901 0.00150 -1.99657 D41 -1.12338 0.00043 0.00000 0.00701 0.00052 -1.12286 D42 1.63561 0.00026 0.00000 0.00479 0.00021 1.63582 Item Value Threshold Converged? Maximum Force 0.004582 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.005339 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy= 6.313202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988444 -0.713870 -2.543215 2 6 0 -0.030635 -1.219189 -1.736307 3 6 0 -0.681715 -0.424375 -0.793262 4 6 0 0.905209 0.082226 0.637495 5 6 0 2.029339 -0.561574 0.120948 6 6 0 2.575368 -0.207270 -1.112458 7 1 0 1.506192 -1.373441 -3.235168 8 1 0 -0.064843 -2.300041 -1.590149 9 1 0 2.253624 -1.559907 0.500161 10 1 0 2.551811 0.825789 -1.424173 11 1 0 3.423879 -0.761250 -1.506197 12 1 0 0.938575 0.310789 -2.878653 13 1 0 -1.439497 -0.862853 -0.148747 14 1 0 -0.848120 0.620484 -1.006598 15 1 0 0.765117 1.135484 0.447882 16 1 0 0.478191 -0.250661 1.580224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394621 0.000000 3 C 2.436303 1.394621 0.000000 4 C 3.279879 2.864336 2.195914 0.000000 5 C 2.864336 2.850500 2.864336 1.394621 0.000000 6 C 2.195914 2.864336 3.279879 2.436303 1.394621 7 H 1.087150 2.152258 3.413293 4.180630 3.492324 8 H 2.129245 1.091226 2.129245 3.402733 3.214921 9 H 3.402733 3.214921 3.402733 2.129245 1.091226 10 H 2.463112 3.308835 3.523727 2.741288 2.141297 11 H 2.647450 3.492324 4.180630 3.413293 2.152258 12 H 1.079321 2.141297 2.741288 3.523727 3.308835 13 H 3.413293 2.152258 1.087150 2.647450 3.492324 14 H 2.741288 2.141297 1.079321 2.463112 3.308835 15 H 3.523727 3.308835 2.463112 1.079321 2.141297 16 H 4.180630 3.492324 2.647450 1.087150 2.152258 6 7 8 9 10 6 C 0.000000 7 H 2.647450 0.000000 8 H 3.402733 2.456181 0.000000 9 H 2.129245 3.813936 3.208190 0.000000 10 H 1.079321 3.034739 4.079858 3.079533 0.000000 11 H 1.087150 2.653610 3.813936 2.456181 1.812712 12 H 2.463112 1.812712 3.079533 4.079858 2.232323 13 H 4.180630 4.296950 2.456181 3.813936 4.517606 14 H 3.523727 3.805923 3.079533 4.079858 3.431625 15 H 2.741288 4.517606 4.079858 3.079533 2.606296 16 H 3.413293 5.050289 3.813936 2.456181 3.805923 11 12 13 14 15 11 H 0.000000 12 H 3.034739 0.000000 13 H 5.050289 3.805923 0.000000 14 H 4.517606 2.606296 1.812712 0.000000 15 H 3.805923 3.431625 3.034739 2.232323 0.000000 16 H 4.296950 4.517606 2.653610 3.034739 1.812712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218151 1.097957 0.179004 2 6 0 0.000000 1.425250 -0.415937 3 6 0 -1.218151 1.097957 0.179004 4 6 0 -1.218151 -1.097957 0.179004 5 6 0 0.000000 -1.425250 -0.415937 6 6 0 1.218151 -1.097957 0.179004 7 1 0 2.148475 1.326805 -0.334828 8 1 0 0.000000 1.604095 -1.492407 9 1 0 0.000000 -1.604095 -1.492407 10 1 0 1.303148 -1.116162 1.254819 11 1 0 2.148475 -1.326805 -0.334828 12 1 0 1.303148 1.116162 1.254819 13 1 0 -2.148475 1.326805 -0.334828 14 1 0 -1.303148 1.116162 1.254819 15 1 0 -1.303148 -1.116162 1.254819 16 1 0 -2.148475 -1.326805 -0.334828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466333 3.5869118 2.2908971 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4500951369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542830291 A.U. after 7 cycles Convg = 0.5906D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481289 -0.005979270 0.000379799 2 6 0.000026553 0.002530364 -0.000393258 3 6 -0.000571174 -0.005796842 0.001482544 4 6 0.000562196 -0.005435032 0.002504380 5 6 -0.000474575 0.002370387 -0.000845070 6 6 0.001614658 -0.005617459 0.001401635 7 1 0.000137644 -0.000881459 0.000573173 8 1 -0.000114393 0.000299224 -0.000158678 9 1 0.000054747 0.000353219 -0.000006182 10 1 -0.001294837 0.005336210 -0.000850817 11 1 -0.000251979 -0.001005840 0.000221893 12 1 -0.000920459 0.005455724 -0.000513281 13 1 0.000429133 -0.000931984 0.000267759 14 1 0.000328032 0.005239318 -0.001821420 15 1 -0.000046345 0.005119804 -0.002158956 16 1 0.000039510 -0.001056365 -0.000083522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979270 RMS 0.002440467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005381474 RMS 0.001228200 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00576 0.00879 0.01395 0.01989 0.02243 Eigenvalues --- 0.03163 0.03960 0.04035 0.05194 0.05339 Eigenvalues --- 0.05379 0.06303 0.06453 0.06583 0.06593 Eigenvalues --- 0.06723 0.07765 0.08166 0.08310 0.08742 Eigenvalues --- 0.08949 0.09898 0.10781 0.14903 0.14926 Eigenvalues --- 0.15935 0.19247 0.25834 0.34352 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35507 0.37268 0.38732 0.40678 Eigenvalues --- 0.42210 0.443841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21863 0.21863 0.21524 0.21524 0.21524 D40 D16 D37 D17 D33 1 0.21524 0.21185 0.21185 0.21177 0.21177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.00290 0.00000 0.00576 2 R2 0.00410 0.00000 0.00026 0.00879 3 R3 0.00301 0.00000 0.00000 0.01395 4 R4 -0.05306 -0.00290 0.00000 0.01989 5 R5 0.00000 0.00000 -0.00014 0.02243 6 R6 0.58374 0.00000 -0.00077 0.03163 7 R7 -0.00410 0.00000 0.00000 0.03960 8 R8 -0.00301 0.00000 0.00000 0.04035 9 R9 -0.05306 0.00290 0.00000 0.05194 10 R10 -0.00301 0.00000 0.00000 0.05339 11 R11 -0.00410 0.00000 -0.00202 0.05379 12 R12 0.05306 -0.00290 0.00000 0.06303 13 R13 0.00000 0.00000 0.00000 0.06453 14 R14 0.00301 0.00000 -0.00192 0.06583 15 R15 0.00410 0.00000 0.00000 0.06593 16 R16 -0.58374 0.00000 0.00000 0.06723 17 A1 -0.04655 -0.01039 0.00000 0.07765 18 A2 -0.01469 0.00907 0.00000 0.08166 19 A3 -0.02112 -0.00119 0.00000 0.08310 20 A4 0.00000 0.00000 0.00000 0.08742 21 A5 -0.00637 0.00452 -0.00023 0.08949 22 A6 0.00637 -0.00452 0.00000 0.09898 23 A7 -0.10907 -0.00847 0.00009 0.10781 24 A8 0.04655 0.01039 0.00000 0.14903 25 A9 0.01469 -0.00907 0.00000 0.14926 26 A10 -0.04326 -0.00999 0.00000 0.15935 27 A11 0.00034 0.01362 0.00000 0.19247 28 A12 0.02112 0.00119 0.00297 0.25834 29 A13 -0.10907 0.00847 -0.00175 0.34352 30 A14 0.00034 -0.01362 0.00000 0.34436 31 A15 -0.04326 0.00999 0.00000 0.34436 32 A16 0.01469 0.00907 0.00000 0.34436 33 A17 0.04655 -0.01039 0.00000 0.34441 34 A18 0.02112 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00637 0.00452 0.00000 0.34598 37 A21 -0.00637 -0.00452 -0.00340 0.35507 38 A22 -0.01469 -0.00907 0.00983 0.37268 39 A23 -0.04655 0.01039 0.00000 0.38732 40 A24 -0.02112 0.00119 0.00000 0.40678 41 A25 0.10907 0.00847 0.00000 0.42210 42 A26 0.04326 0.00999 -0.00203 0.44384 43 A27 -0.00034 -0.01362 0.000001000.00000 44 A28 0.10907 -0.00847 0.000001000.00000 45 A29 -0.00034 0.01362 0.000001000.00000 46 A30 0.04326 -0.00999 0.000001000.00000 47 D1 0.16451 -0.08299 0.000001000.00000 48 D2 0.16319 -0.08205 0.000001000.00000 49 D3 -0.00613 -0.08834 0.000001000.00000 50 D4 -0.00746 -0.08740 0.000001000.00000 51 D5 0.05480 -0.09645 0.000001000.00000 52 D6 0.16451 -0.08299 0.000001000.00000 53 D7 -0.00613 -0.08834 0.000001000.00000 54 D8 0.05347 -0.09551 0.000001000.00000 55 D9 0.16319 -0.08205 0.000001000.00000 56 D10 -0.00746 -0.08740 0.000001000.00000 57 D11 0.00000 0.20491 0.000001000.00000 58 D12 -0.00228 0.21177 0.000001000.00000 59 D13 0.01452 0.20838 0.000001000.00000 60 D14 -0.01452 0.20838 0.000001000.00000 61 D15 -0.01680 0.21524 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00228 0.21177 0.000001000.00000 64 D18 0.00000 0.21863 0.000001000.00000 65 D19 0.01680 0.21524 0.000001000.00000 66 D20 -0.05480 -0.09645 0.000001000.00000 67 D21 -0.05347 -0.09551 0.000001000.00000 68 D22 0.00613 -0.08834 0.000001000.00000 69 D23 0.00746 -0.08740 0.000001000.00000 70 D24 -0.16451 -0.08299 0.000001000.00000 71 D25 -0.16319 -0.08205 0.000001000.00000 72 D26 0.00613 -0.08834 0.000001000.00000 73 D27 -0.16451 -0.08299 0.000001000.00000 74 D28 0.00746 -0.08740 0.000001000.00000 75 D29 -0.16319 -0.08205 0.000001000.00000 76 D30 0.05480 -0.09645 0.000001000.00000 77 D31 0.05347 -0.09551 0.000001000.00000 78 D32 0.00000 0.20491 0.000001000.00000 79 D33 -0.00228 0.21177 0.000001000.00000 80 D34 0.01452 0.20838 0.000001000.00000 81 D35 -0.01452 0.20838 0.000001000.00000 82 D36 -0.01680 0.21524 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00228 0.21177 0.000001000.00000 85 D39 0.00000 0.21863 0.000001000.00000 86 D40 0.01680 0.21524 0.000001000.00000 87 D41 -0.05480 -0.09645 0.000001000.00000 88 D42 -0.05347 -0.09551 0.000001000.00000 RFO step: Lambda0=5.756069693D-03 Lambda=-5.01051659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00604373 RMS(Int)= 0.00005174 Iteration 2 RMS(Cart)= 0.00005119 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 ClnCor: largest displacement from symmetrization is 2.01D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.00095 0.00000 -0.00188 -0.00082 2.63464 R2 2.05442 0.00024 0.00000 -0.00019 -0.00019 2.05423 R3 2.03962 0.00538 0.00000 0.01408 0.00546 2.04508 R4 2.63545 -0.00095 0.00000 -0.00174 -0.00082 2.63464 R5 2.06212 -0.00031 0.00000 -0.00005 -0.00006 2.06206 R6 4.14968 0.00014 0.00000 0.00916 0.00804 4.15771 R7 2.05442 0.00024 0.00000 -0.00019 -0.00019 2.05423 R8 2.03962 0.00538 0.00000 0.01408 0.00546 2.04508 R9 2.63545 -0.00095 0.00000 -0.00188 -0.00082 2.63464 R10 2.03962 0.00538 0.00000 0.01408 0.00546 2.04508 R11 2.05442 0.00024 0.00000 -0.00019 -0.00019 2.05423 R12 2.63545 -0.00095 0.00000 -0.00174 -0.00082 2.63464 R13 2.06212 -0.00031 0.00000 -0.00005 -0.00006 2.06206 R14 2.03962 0.00538 0.00000 0.01408 0.00546 2.04508 R15 2.05442 0.00024 0.00000 -0.00019 -0.00019 2.05423 R16 4.14968 0.00014 0.00000 0.00916 0.00804 4.15771 A1 2.09028 -0.00011 0.00000 -0.00006 0.00015 2.09043 A2 2.08293 -0.00052 0.00000 -0.00883 -0.00367 2.07926 A3 1.98249 0.00077 0.00000 0.01445 0.00693 1.98943 A4 2.12454 0.00094 0.00000 0.00678 0.00361 2.12815 A5 2.04799 -0.00048 0.00000 -0.00332 -0.00151 2.04648 A6 2.04799 -0.00048 0.00000 -0.00311 -0.00151 2.04648 A7 1.80769 -0.00003 0.00000 -0.00089 -0.00098 1.80671 A8 2.09028 -0.00011 0.00000 -0.00057 0.00015 2.09043 A9 2.08293 -0.00052 0.00000 -0.00839 -0.00367 2.07926 A10 1.78289 0.00008 0.00000 -0.00334 -0.00230 1.78058 A11 1.58766 -0.00029 0.00000 -0.00570 -0.00305 1.58462 A12 1.98249 0.00077 0.00000 0.01439 0.00693 1.98943 A13 1.80769 -0.00003 0.00000 -0.00130 -0.00098 1.80671 A14 1.58766 -0.00029 0.00000 -0.00504 -0.00305 1.58462 A15 1.78289 0.00008 0.00000 -0.00382 -0.00230 1.78058 A16 2.08293 -0.00052 0.00000 -0.00883 -0.00367 2.07926 A17 2.09028 -0.00011 0.00000 -0.00006 0.00015 2.09043 A18 1.98249 0.00077 0.00000 0.01445 0.00693 1.98943 A19 2.12454 0.00094 0.00000 0.00678 0.00361 2.12815 A20 2.04799 -0.00048 0.00000 -0.00332 -0.00151 2.04648 A21 2.04799 -0.00048 0.00000 -0.00311 -0.00151 2.04648 A22 2.08293 -0.00052 0.00000 -0.00839 -0.00367 2.07926 A23 2.09028 -0.00011 0.00000 -0.00057 0.00015 2.09043 A24 1.98249 0.00077 0.00000 0.01439 0.00693 1.98943 A25 1.80769 -0.00003 0.00000 -0.00130 -0.00098 1.80671 A26 1.78289 0.00008 0.00000 -0.00382 -0.00230 1.78058 A27 1.58766 -0.00029 0.00000 -0.00504 -0.00305 1.58462 A28 1.80769 -0.00003 0.00000 -0.00089 -0.00098 1.80671 A29 1.58766 -0.00029 0.00000 -0.00570 -0.00305 1.58462 A30 1.78289 0.00008 0.00000 -0.00334 -0.00230 1.78058 D1 3.09160 -0.00043 0.00000 -0.00497 -0.00351 3.08809 D2 0.33292 -0.00024 0.00000 -0.00523 -0.00486 0.32806 D3 -0.60420 0.00008 0.00000 0.01055 0.00545 -0.59875 D4 2.92031 0.00027 0.00000 0.01029 0.00410 2.92441 D5 -1.12286 0.00046 0.00000 0.00386 -0.00002 -1.12287 D6 -3.09160 0.00043 0.00000 0.00898 0.00351 -3.08809 D7 0.60420 -0.00008 0.00000 -0.00629 -0.00545 0.59875 D8 1.63582 0.00027 0.00000 0.00407 0.00134 1.63716 D9 -0.33292 0.00024 0.00000 0.00919 0.00486 -0.32806 D10 -2.92031 -0.00027 0.00000 -0.00607 -0.00410 -2.92441 D11 0.00000 0.00000 0.00000 -0.00495 0.00000 0.00000 D12 2.10396 -0.00064 0.00000 -0.01581 -0.00486 2.09910 D13 -2.18265 0.00009 0.00000 -0.00261 0.00128 -2.18138 D14 2.18265 -0.00009 0.00000 -0.00745 -0.00128 2.18138 D15 -1.99657 -0.00073 0.00000 -0.01832 -0.00613 -2.00271 D16 0.00000 0.00000 0.00000 -0.00511 0.00000 0.00000 D17 -2.10396 0.00064 0.00000 0.00559 0.00486 -2.09910 D18 0.00000 0.00000 0.00000 -0.00528 0.00000 0.00000 D19 1.99657 0.00073 0.00000 0.00793 0.00613 2.00271 D20 1.12286 -0.00046 0.00000 0.00080 0.00002 1.12287 D21 -1.63582 -0.00027 0.00000 0.00054 -0.00134 -1.63716 D22 -0.60420 0.00008 0.00000 0.01055 0.00545 -0.59875 D23 2.92031 0.00027 0.00000 0.01029 0.00410 2.92441 D24 3.09160 -0.00043 0.00000 -0.00497 -0.00351 3.08809 D25 0.33292 -0.00024 0.00000 -0.00523 -0.00486 0.32806 D26 0.60420 -0.00008 0.00000 -0.00629 -0.00545 0.59875 D27 -3.09160 0.00043 0.00000 0.00898 0.00351 -3.08809 D28 -2.92031 -0.00027 0.00000 -0.00607 -0.00410 -2.92441 D29 -0.33292 0.00024 0.00000 0.00919 0.00486 -0.32806 D30 1.12286 -0.00046 0.00000 0.00080 0.00002 1.12287 D31 -1.63582 -0.00027 0.00000 0.00054 -0.00134 -1.63716 D32 0.00000 0.00000 0.00000 -0.00495 0.00000 0.00000 D33 -2.10396 0.00064 0.00000 0.00559 0.00486 -2.09910 D34 2.18265 -0.00009 0.00000 -0.00745 -0.00128 2.18138 D35 -2.18265 0.00009 0.00000 -0.00261 0.00128 -2.18138 D36 1.99657 0.00073 0.00000 0.00793 0.00613 2.00271 D37 0.00000 0.00000 0.00000 -0.00511 0.00000 0.00000 D38 2.10396 -0.00064 0.00000 -0.01581 -0.00486 2.09910 D39 0.00000 0.00000 0.00000 -0.00528 0.00000 0.00000 D40 -1.99657 -0.00073 0.00000 -0.01832 -0.00613 -2.00271 D41 -1.12286 0.00046 0.00000 0.00386 -0.00002 -1.12287 D42 1.63582 0.00027 0.00000 0.00407 0.00134 1.63716 Item Value Threshold Converged? Maximum Force 0.005381 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.008061 0.001800 NO RMS Displacement 0.002578 0.001200 NO Predicted change in Energy=-1.667636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987430 -0.713841 -2.545365 2 6 0 -0.031374 -1.216831 -1.737403 3 6 0 -0.683889 -0.424145 -0.794197 4 6 0 0.906109 0.083437 0.639331 5 6 0 2.029618 -0.558892 0.120770 6 6 0 2.577428 -0.206259 -1.111836 7 1 0 1.506463 -1.375474 -3.234222 8 1 0 -0.065954 -2.297689 -1.591599 9 1 0 2.254254 -1.556999 0.500281 10 1 0 2.548974 0.829536 -1.424077 11 1 0 3.423653 -0.763441 -1.505699 12 1 0 0.937361 0.315055 -2.877093 13 1 0 -1.438879 -0.864946 -0.148163 14 1 0 -0.845961 0.624165 -1.008571 15 1 0 0.765651 1.138647 0.444445 16 1 0 0.478311 -0.252913 1.580359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394189 0.000000 3 C 2.437995 1.394189 0.000000 4 C 3.283985 2.866782 2.200168 0.000000 5 C 2.866782 2.851907 2.866782 1.394189 0.000000 6 C 2.200168 2.866782 3.283985 2.437995 1.394189 7 H 1.087049 2.151877 3.414145 4.182495 3.492344 8 H 2.127877 1.091196 2.127877 3.404661 3.216681 9 H 3.404661 3.216681 3.404661 2.127877 1.091196 10 H 2.465303 3.308170 3.524183 2.741044 2.141032 11 H 2.649255 3.492344 4.182495 3.414145 2.151877 12 H 1.082209 2.141032 2.741044 3.524183 3.308170 13 H 3.414145 2.151877 1.087049 2.649255 3.492344 14 H 2.741044 2.141032 1.082209 2.465303 3.308170 15 H 3.524183 3.308170 2.465303 1.082209 2.141032 16 H 4.182495 3.492344 2.649255 1.087049 2.151877 6 7 8 9 10 6 C 0.000000 7 H 2.649255 0.000000 8 H 3.404661 2.453810 0.000000 9 H 2.127877 3.812959 3.210599 0.000000 10 H 1.082209 3.037355 4.079883 3.079864 0.000000 11 H 1.087049 2.652922 3.812959 2.453810 1.819149 12 H 2.465303 1.819149 3.079864 4.079883 2.230077 13 H 4.182495 4.296445 2.453810 3.812959 4.516879 14 H 3.524183 3.806045 3.079864 4.079883 3.426428 15 H 2.741044 4.516879 4.079883 3.079864 2.601377 16 H 3.414145 5.049498 3.812959 2.453810 3.806045 11 12 13 14 15 11 H 0.000000 12 H 3.037355 0.000000 13 H 5.049498 3.806045 0.000000 14 H 4.516879 2.601377 1.819149 0.000000 15 H 3.806045 3.426428 3.037355 2.230077 0.000000 16 H 4.296445 4.516879 2.652922 3.037355 1.819149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218998 1.100084 0.178370 2 6 0 0.000000 1.425954 -0.414603 3 6 0 -1.218998 1.100084 0.178370 4 6 0 -1.218998 -1.100084 0.178370 5 6 0 0.000000 -1.425954 -0.414603 6 6 0 1.218998 -1.100084 0.178370 7 1 0 2.148222 1.326461 -0.338322 8 1 0 0.000000 1.605300 -1.490960 9 1 0 0.000000 -1.605300 -1.490960 10 1 0 1.300689 -1.115038 1.257389 11 1 0 2.148222 -1.326461 -0.338322 12 1 0 1.300689 1.115038 1.257389 13 1 0 -2.148222 1.326461 -0.338322 14 1 0 -1.300689 1.115038 1.257389 15 1 0 -1.300689 -1.115038 1.257389 16 1 0 -2.148222 -1.326461 -0.338322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443593 3.5804074 2.2874196 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3428954876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542998929 A.U. after 8 cycles Convg = 0.2636D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140894 -0.003637681 0.000446210 2 6 0.000057807 0.001526647 -0.000197383 3 6 -0.000144743 -0.003588170 0.000745494 4 6 0.000500845 -0.003382076 0.001327550 5 6 -0.000325742 0.001404205 -0.000543188 6 6 0.000786482 -0.003431587 0.001028266 7 1 0.000050974 -0.000500505 0.000309087 8 1 -0.000138803 0.000174335 -0.000161314 9 1 0.000099959 0.000250556 0.000053952 10 1 -0.000684747 0.003239022 -0.000575596 11 1 -0.000126452 -0.000557145 0.000149121 12 1 -0.000507502 0.003295605 -0.000415793 13 1 0.000225914 -0.000530828 0.000125789 14 1 0.000096936 0.003190835 -0.001049108 15 1 -0.000080310 0.003134253 -0.001208911 16 1 0.000048487 -0.000587468 -0.000034177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637681 RMS 0.001480880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003284184 RMS 0.000747984 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00575 0.00850 0.01397 0.01843 0.01987 Eigenvalues --- 0.03632 0.03967 0.04024 0.05194 0.05352 Eigenvalues --- 0.05391 0.06323 0.06446 0.06524 0.06585 Eigenvalues --- 0.06717 0.07777 0.08166 0.08310 0.08747 Eigenvalues --- 0.08898 0.09881 0.10011 0.14917 0.14941 Eigenvalues --- 0.15916 0.19264 0.24047 0.34349 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35381 0.36458 0.38744 0.40695 Eigenvalues --- 0.42215 0.441431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21869 0.21869 0.21532 0.21532 0.21532 D40 D16 D37 D17 D33 1 0.21532 0.21195 0.21195 0.21180 0.21180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 0.00289 0.00000 0.00575 2 R2 0.00410 0.00000 0.00030 0.00850 3 R3 0.00301 0.00000 0.00000 0.01397 4 R4 -0.05304 -0.00289 -0.00010 0.01843 5 R5 0.00000 0.00000 0.00000 0.01987 6 R6 0.58384 0.00000 -0.00020 0.03632 7 R7 -0.00410 0.00000 0.00000 0.03967 8 R8 -0.00301 0.00000 0.00000 0.04024 9 R9 -0.05304 0.00289 0.00000 0.05194 10 R10 -0.00301 0.00000 0.00000 0.05352 11 R11 -0.00410 0.00000 -0.00115 0.05391 12 R12 0.05304 -0.00289 0.00000 0.06323 13 R13 0.00000 0.00000 0.00000 0.06446 14 R14 0.00301 0.00000 0.00106 0.06524 15 R15 0.00410 0.00000 0.00000 0.06585 16 R16 -0.58384 0.00000 0.00000 0.06717 17 A1 -0.04618 -0.01040 0.00000 0.07777 18 A2 -0.01424 0.00910 0.00000 0.08166 19 A3 -0.02095 -0.00119 0.00000 0.08310 20 A4 0.00000 0.00000 0.00000 0.08747 21 A5 -0.00638 0.00448 -0.00020 0.08898 22 A6 0.00638 -0.00448 0.00000 0.09881 23 A7 -0.10912 -0.00847 -0.00001 0.10011 24 A8 0.04618 0.01040 0.00000 0.14917 25 A9 0.01424 -0.00910 0.00000 0.14941 26 A10 -0.04337 -0.01002 0.00000 0.15916 27 A11 0.00013 0.01361 0.00000 0.19264 28 A12 0.02095 0.00119 0.00122 0.24047 29 A13 -0.10912 0.00847 -0.00122 0.34349 30 A14 0.00013 -0.01361 0.00000 0.34436 31 A15 -0.04337 0.01002 0.00000 0.34436 32 A16 0.01424 0.00910 0.00000 0.34436 33 A17 0.04618 -0.01040 0.00000 0.34441 34 A18 0.02095 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00638 0.00448 0.00000 0.34598 37 A21 -0.00638 -0.00448 -0.00077 0.35381 38 A22 -0.01424 -0.00910 0.00635 0.36458 39 A23 -0.04618 0.01040 0.00000 0.38744 40 A24 -0.02095 0.00119 0.00000 0.40695 41 A25 0.10912 0.00847 0.00000 0.42215 42 A26 0.04337 0.01002 -0.00166 0.44143 43 A27 -0.00013 -0.01361 0.000001000.00000 44 A28 0.10912 -0.00847 0.000001000.00000 45 A29 -0.00013 0.01361 0.000001000.00000 46 A30 0.04337 -0.01002 0.000001000.00000 47 D1 0.16455 -0.08288 0.000001000.00000 48 D2 0.16323 -0.08195 0.000001000.00000 49 D3 -0.00609 -0.08824 0.000001000.00000 50 D4 -0.00741 -0.08731 0.000001000.00000 51 D5 0.05459 -0.09638 0.000001000.00000 52 D6 0.16455 -0.08288 0.000001000.00000 53 D7 -0.00609 -0.08824 0.000001000.00000 54 D8 0.05327 -0.09545 0.000001000.00000 55 D9 0.16323 -0.08195 0.000001000.00000 56 D10 -0.00741 -0.08731 0.000001000.00000 57 D11 0.00000 0.20490 0.000001000.00000 58 D12 -0.00221 0.21180 0.000001000.00000 59 D13 0.01446 0.20842 0.000001000.00000 60 D14 -0.01446 0.20842 0.000001000.00000 61 D15 -0.01666 0.21532 0.000001000.00000 62 D16 0.00000 0.21195 0.000001000.00000 63 D17 0.00221 0.21180 0.000001000.00000 64 D18 0.00000 0.21869 0.000001000.00000 65 D19 0.01666 0.21532 0.000001000.00000 66 D20 -0.05459 -0.09638 0.000001000.00000 67 D21 -0.05327 -0.09545 0.000001000.00000 68 D22 0.00609 -0.08824 0.000001000.00000 69 D23 0.00741 -0.08731 0.000001000.00000 70 D24 -0.16455 -0.08288 0.000001000.00000 71 D25 -0.16323 -0.08195 0.000001000.00000 72 D26 0.00609 -0.08824 0.000001000.00000 73 D27 -0.16455 -0.08288 0.000001000.00000 74 D28 0.00741 -0.08731 0.000001000.00000 75 D29 -0.16323 -0.08195 0.000001000.00000 76 D30 0.05459 -0.09638 0.000001000.00000 77 D31 0.05327 -0.09545 0.000001000.00000 78 D32 0.00000 0.20490 0.000001000.00000 79 D33 -0.00221 0.21180 0.000001000.00000 80 D34 0.01446 0.20842 0.000001000.00000 81 D35 -0.01446 0.20842 0.000001000.00000 82 D36 -0.01666 0.21532 0.000001000.00000 83 D37 0.00000 0.21195 0.000001000.00000 84 D38 0.00221 0.21180 0.000001000.00000 85 D39 0.00000 0.21869 0.000001000.00000 86 D40 0.01666 0.21532 0.000001000.00000 87 D41 -0.05459 -0.09638 0.000001000.00000 88 D42 -0.05327 -0.09545 0.000001000.00000 RFO step: Lambda0=5.750572089D-03 Lambda=-1.83131877D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00551760 RMS(Int)= 0.00002624 Iteration 2 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 ClnCor: largest displacement from symmetrization is 2.29D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 -0.00070 0.00000 -0.00189 -0.00311 2.63153 R2 2.05423 0.00013 0.00000 -0.00023 -0.00023 2.05399 R3 2.04508 0.00328 0.00000 0.00869 0.01859 2.06366 R4 2.63464 -0.00070 0.00000 -0.00205 -0.00311 2.63153 R5 2.06206 -0.00019 0.00000 -0.00008 -0.00008 2.06198 R6 4.15771 0.00015 0.00000 0.01377 0.01502 4.17274 R7 2.05423 0.00013 0.00000 -0.00023 -0.00023 2.05399 R8 2.04508 0.00328 0.00000 0.00869 0.01859 2.06366 R9 2.63464 -0.00070 0.00000 -0.00189 -0.00311 2.63153 R10 2.04508 0.00328 0.00000 0.00869 0.01859 2.06366 R11 2.05423 0.00013 0.00000 -0.00023 -0.00023 2.05399 R12 2.63464 -0.00070 0.00000 -0.00205 -0.00311 2.63153 R13 2.06206 -0.00019 0.00000 -0.00008 -0.00008 2.06198 R14 2.04508 0.00328 0.00000 0.00869 0.01859 2.06366 R15 2.05423 0.00013 0.00000 -0.00023 -0.00023 2.05399 R16 4.15771 0.00015 0.00000 0.01377 0.01502 4.17274 A1 2.09043 -0.00009 0.00000 -0.00079 -0.00104 2.08939 A2 2.07926 -0.00026 0.00000 -0.00344 -0.00936 2.06990 A3 1.98943 0.00042 0.00000 0.00807 0.01658 2.00601 A4 2.12815 0.00053 0.00000 0.00442 0.00804 2.13620 A5 2.04648 -0.00027 0.00000 -0.00082 -0.00291 2.04358 A6 2.04648 -0.00027 0.00000 -0.00107 -0.00291 2.04358 A7 1.80671 0.00000 0.00000 -0.00139 -0.00130 1.80541 A8 2.09043 -0.00009 0.00000 -0.00021 -0.00104 2.08939 A9 2.07926 -0.00026 0.00000 -0.00394 -0.00936 2.06990 A10 1.78058 0.00009 0.00000 -0.00114 -0.00233 1.77825 A11 1.58462 -0.00019 0.00000 -0.00491 -0.00795 1.57667 A12 1.98943 0.00042 0.00000 0.00814 0.01658 2.00601 A13 1.80671 0.00000 0.00000 -0.00092 -0.00130 1.80541 A14 1.58462 -0.00019 0.00000 -0.00566 -0.00795 1.57667 A15 1.78058 0.00009 0.00000 -0.00059 -0.00233 1.77825 A16 2.07926 -0.00026 0.00000 -0.00344 -0.00936 2.06990 A17 2.09043 -0.00009 0.00000 -0.00079 -0.00104 2.08939 A18 1.98943 0.00042 0.00000 0.00807 0.01658 2.00601 A19 2.12815 0.00053 0.00000 0.00442 0.00804 2.13620 A20 2.04648 -0.00027 0.00000 -0.00082 -0.00291 2.04358 A21 2.04648 -0.00027 0.00000 -0.00107 -0.00291 2.04358 A22 2.07926 -0.00026 0.00000 -0.00394 -0.00936 2.06990 A23 2.09043 -0.00009 0.00000 -0.00021 -0.00104 2.08939 A24 1.98943 0.00042 0.00000 0.00814 0.01658 2.00601 A25 1.80671 0.00000 0.00000 -0.00092 -0.00130 1.80541 A26 1.78058 0.00009 0.00000 -0.00059 -0.00233 1.77825 A27 1.58462 -0.00019 0.00000 -0.00566 -0.00795 1.57667 A28 1.80671 0.00000 0.00000 -0.00139 -0.00130 1.80541 A29 1.58462 -0.00019 0.00000 -0.00491 -0.00795 1.57667 A30 1.78058 0.00009 0.00000 -0.00114 -0.00233 1.77825 D1 3.08809 -0.00024 0.00000 -0.00451 -0.00619 3.08191 D2 0.32806 -0.00014 0.00000 -0.01168 -0.01209 0.31597 D3 -0.59875 0.00001 0.00000 0.00571 0.01140 -0.58735 D4 2.92441 0.00011 0.00000 -0.00146 0.00549 2.92990 D5 -1.12287 0.00030 0.00000 -0.00259 0.00182 -1.12106 D6 -3.08809 0.00024 0.00000 -0.00006 0.00619 -3.08191 D7 0.59875 -0.00001 0.00000 -0.01057 -0.01140 0.58735 D8 1.63716 0.00020 0.00000 0.00463 0.00772 1.64488 D9 -0.32806 0.00014 0.00000 0.00716 0.01209 -0.31597 D10 -2.92441 -0.00011 0.00000 -0.00335 -0.00549 -2.92990 D11 0.00000 0.00000 0.00000 0.00564 0.00000 0.00000 D12 2.09910 -0.00033 0.00000 0.00030 -0.01216 2.08694 D13 -2.18138 0.00007 0.00000 0.00717 0.00273 -2.17864 D14 2.18138 -0.00007 0.00000 0.00431 -0.00273 2.17864 D15 -2.00271 -0.00039 0.00000 -0.00103 -0.01489 -2.01760 D16 0.00000 0.00000 0.00000 0.00584 0.00000 0.00000 D17 -2.09910 0.00033 0.00000 0.01137 0.01216 -2.08694 D18 0.00000 0.00000 0.00000 0.00602 0.00000 0.00000 D19 2.00271 0.00039 0.00000 0.01290 0.01489 2.01760 D20 1.12287 -0.00030 0.00000 -0.00272 -0.00182 1.12106 D21 -1.63716 -0.00020 0.00000 -0.00989 -0.00772 -1.64488 D22 -0.59875 0.00001 0.00000 0.00571 0.01140 -0.58735 D23 2.92441 0.00011 0.00000 -0.00146 0.00549 2.92990 D24 3.08809 -0.00024 0.00000 -0.00451 -0.00619 3.08191 D25 0.32806 -0.00014 0.00000 -0.01168 -0.01209 0.31597 D26 0.59875 -0.00001 0.00000 -0.01057 -0.01140 0.58735 D27 -3.08809 0.00024 0.00000 -0.00006 0.00619 -3.08191 D28 -2.92441 -0.00011 0.00000 -0.00335 -0.00549 -2.92990 D29 -0.32806 0.00014 0.00000 0.00716 0.01209 -0.31597 D30 1.12287 -0.00030 0.00000 -0.00272 -0.00182 1.12106 D31 -1.63716 -0.00020 0.00000 -0.00989 -0.00772 -1.64488 D32 0.00000 0.00000 0.00000 0.00564 0.00000 0.00000 D33 -2.09910 0.00033 0.00000 0.01137 0.01216 -2.08694 D34 2.18138 -0.00007 0.00000 0.00431 -0.00273 2.17864 D35 -2.18138 0.00007 0.00000 0.00717 0.00273 -2.17864 D36 2.00271 0.00039 0.00000 0.01290 0.01489 2.01760 D37 0.00000 0.00000 0.00000 0.00584 0.00000 0.00000 D38 2.09910 -0.00033 0.00000 0.00030 -0.01216 2.08694 D39 0.00000 0.00000 0.00000 0.00602 0.00000 0.00000 D40 -2.00271 -0.00039 0.00000 -0.00103 -0.01489 -2.01760 D41 -1.12287 0.00030 0.00000 -0.00259 0.00182 -1.12106 D42 1.63716 0.00020 0.00000 0.00463 0.00772 1.64488 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.019867 0.001800 NO RMS Displacement 0.006913 0.001200 NO Predicted change in Energy= 1.737710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985775 -0.718687 -2.547914 2 6 0 -0.032823 -1.215886 -1.738942 3 6 0 -0.687288 -0.428688 -0.794919 4 6 0 0.908455 0.080728 0.643789 5 6 0 2.030817 -0.557102 0.121618 6 6 0 2.581518 -0.209271 -1.109205 7 1 0 1.505040 -1.385547 -3.231337 8 1 0 -0.071903 -2.297110 -1.597373 9 1 0 2.259763 -1.552763 0.504838 10 1 0 2.540340 0.835699 -1.423695 11 1 0 3.424359 -0.772835 -1.500895 12 1 0 0.935331 0.323325 -2.870757 13 1 0 -1.437765 -0.875459 -0.147937 14 1 0 -0.838496 0.630790 -1.012184 15 1 0 0.766512 1.143164 0.434878 16 1 0 0.481554 -0.262747 1.582505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392546 0.000000 3 C 2.440538 1.392546 0.000000 4 C 3.291202 2.871345 2.208117 0.000000 5 C 2.871345 2.855572 2.871345 1.392546 0.000000 6 C 2.208117 2.871345 3.291202 2.440538 1.392546 7 H 1.086925 2.149663 3.414383 4.185986 3.493575 8 H 2.124531 1.091153 2.124531 3.411455 3.225522 9 H 3.411455 3.225522 3.411455 2.124531 1.091153 10 H 2.469140 3.305987 3.523012 2.739985 2.141845 11 H 2.654406 3.493575 4.185986 3.414383 2.149663 12 H 1.092044 2.141845 2.739985 3.523012 3.305987 13 H 3.414383 2.149663 1.086925 2.654406 3.493575 14 H 2.739985 2.141845 1.092044 2.469140 3.305987 15 H 3.523012 3.305987 2.469140 1.092044 2.141845 16 H 4.185986 3.493575 2.654406 1.086925 2.149663 6 7 8 9 10 6 C 0.000000 7 H 2.654406 0.000000 8 H 3.411455 2.446944 0.000000 9 H 2.124531 3.815307 3.226455 0.000000 10 H 1.092044 3.045217 4.082704 3.082647 0.000000 11 H 1.086925 2.655866 3.815307 2.446944 1.837071 12 H 2.469140 1.837071 3.082647 4.082704 2.220938 13 H 4.185986 4.292743 2.446944 3.815307 4.514525 14 H 3.523012 3.805578 3.082647 4.082704 3.409965 15 H 2.739985 4.514525 4.082704 3.082647 2.587527 16 H 3.414383 5.047898 3.815307 2.446944 3.805578 11 12 13 14 15 11 H 0.000000 12 H 3.045217 0.000000 13 H 5.047898 3.805578 0.000000 14 H 4.514525 2.587527 1.837071 0.000000 15 H 3.805578 3.409965 3.045217 2.220938 0.000000 16 H 4.292743 4.514525 2.655866 3.045217 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220269 1.104059 0.176343 2 6 0 0.000000 1.427786 -0.411304 3 6 0 -1.220269 1.104059 0.176343 4 6 0 -1.220269 -1.104059 0.176343 5 6 0 0.000000 -1.427786 -0.411304 6 6 0 1.220269 -1.104059 0.176343 7 1 0 2.146372 1.327933 -0.346745 8 1 0 0.000000 1.613228 -1.486583 9 1 0 0.000000 -1.613228 -1.486583 10 1 0 1.293763 -1.110469 1.265892 11 1 0 2.146372 -1.327933 -0.346745 12 1 0 1.293763 1.110469 1.265892 13 1 0 -2.146372 1.327933 -0.346745 14 1 0 -1.293763 1.110469 1.265892 15 1 0 -1.293763 -1.110469 1.265892 16 1 0 -2.146372 -1.327933 -0.346745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432712 3.5663680 2.2810530 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1258044834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.542987724 A.U. after 8 cycles Convg = 0.7197D-08 -V/T = 2.0103 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 -0.000389905 0.003629855 -0.000362569 2 6 -0.000111487 -0.001192058 0.000090800 3 6 0.000210874 0.003525720 -0.000992050 4 6 -0.000250778 0.003378345 -0.001408271 5 6 0.000316937 -0.001055290 0.000477063 6 6 -0.000851557 0.003482480 -0.000778790 7 1 -0.000012859 0.000546899 -0.000297639 8 1 -0.000080143 -0.000101908 -0.000059630 9 1 0.000093702 -0.000046411 0.000097107 10 1 0.000957146 -0.003497373 0.000606931 11 1 0.000098505 0.000582450 -0.000197234 12 1 0.000552014 -0.003626705 0.000241667 13 1 -0.000204790 0.000580167 -0.000096538 14 1 -0.000319683 -0.003475610 0.001155010 15 1 0.000085449 -0.003346278 0.001520274 16 1 -0.000093426 0.000615718 0.000003867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629855 RMS 0.001530096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003557488 RMS 0.000799093 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00574 0.00932 0.01400 0.01696 0.01981 Eigenvalues --- 0.03807 0.03979 0.03996 0.05193 0.05281 Eigenvalues --- 0.05389 0.06366 0.06436 0.06497 0.06580 Eigenvalues --- 0.06707 0.07794 0.08161 0.08314 0.08769 Eigenvalues --- 0.08875 0.09611 0.09855 0.14964 0.14986 Eigenvalues --- 0.15887 0.19312 0.23314 0.34342 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35294 0.36285 0.38775 0.40733 Eigenvalues --- 0.42223 0.438971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21883 0.21883 0.21547 0.21547 0.21547 D15 D37 D16 D33 D17 1 0.21547 0.21211 0.21211 0.21188 0.21188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 0.00285 0.00000 0.00574 2 R2 0.00410 0.00000 -0.00016 0.00932 3 R3 0.00301 0.00000 0.00000 0.01400 4 R4 -0.05300 -0.00285 0.00004 0.01696 5 R5 0.00000 0.00000 0.00000 0.01981 6 R6 0.58409 0.00000 0.00041 0.03807 7 R7 -0.00410 0.00000 0.00000 0.03979 8 R8 -0.00301 0.00000 0.00000 0.03996 9 R9 -0.05300 0.00285 0.00000 0.05193 10 R10 -0.00301 0.00000 0.00123 0.05281 11 R11 -0.00410 0.00000 0.00000 0.05389 12 R12 0.05300 -0.00285 0.00000 0.06366 13 R13 0.00000 0.00000 0.00000 0.06436 14 R14 0.00301 0.00000 -0.00103 0.06497 15 R15 0.00410 0.00000 0.00000 0.06580 16 R16 -0.58409 0.00000 0.00000 0.06707 17 A1 -0.04569 -0.01040 0.00000 0.07794 18 A2 -0.01327 0.00918 0.00000 0.08161 19 A3 -0.02067 -0.00120 0.00000 0.08314 20 A4 0.00000 0.00000 0.00000 0.08769 21 A5 -0.00639 0.00437 0.00037 0.08875 22 A6 0.00639 -0.00437 0.00068 0.09611 23 A7 -0.10929 -0.00843 0.00000 0.09855 24 A8 0.04569 0.01040 0.00000 0.14964 25 A9 0.01327 -0.00918 0.00000 0.14986 26 A10 -0.04371 -0.01007 0.00000 0.15887 27 A11 -0.00043 0.01358 0.00000 0.19312 28 A12 0.02067 0.00120 -0.00066 0.23314 29 A13 -0.10929 0.00843 0.00141 0.34342 30 A14 -0.00043 -0.01358 0.00000 0.34436 31 A15 -0.04371 0.01007 0.00000 0.34436 32 A16 0.01327 0.00918 0.00000 0.34436 33 A17 0.04569 -0.01040 0.00000 0.34441 34 A18 0.02067 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00639 0.00437 0.00000 0.34598 37 A21 -0.00639 -0.00437 0.00101 0.35294 38 A22 -0.01327 -0.00918 -0.00690 0.36285 39 A23 -0.04569 0.01040 0.00000 0.38775 40 A24 -0.02067 0.00120 0.00000 0.40733 41 A25 0.10929 0.00843 0.00000 0.42223 42 A26 0.04371 0.01007 0.00136 0.43897 43 A27 0.00043 -0.01358 0.000001000.00000 44 A28 0.10929 -0.00843 0.000001000.00000 45 A29 0.00043 0.01358 0.000001000.00000 46 A30 0.04371 -0.01007 0.000001000.00000 47 D1 0.16451 -0.08268 0.000001000.00000 48 D2 0.16322 -0.08180 0.000001000.00000 49 D3 -0.00596 -0.08797 0.000001000.00000 50 D4 -0.00725 -0.08709 0.000001000.00000 51 D5 0.05411 -0.09620 0.000001000.00000 52 D6 0.16451 -0.08268 0.000001000.00000 53 D7 -0.00596 -0.08797 0.000001000.00000 54 D8 0.05282 -0.09531 0.000001000.00000 55 D9 0.16322 -0.08180 0.000001000.00000 56 D10 -0.00725 -0.08709 0.000001000.00000 57 D11 0.00000 0.20493 0.000001000.00000 58 D12 -0.00191 0.21188 0.000001000.00000 59 D13 0.01454 0.20852 0.000001000.00000 60 D14 -0.01454 0.20852 0.000001000.00000 61 D15 -0.01645 0.21547 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00191 0.21188 0.000001000.00000 64 D18 0.00000 0.21883 0.000001000.00000 65 D19 0.01645 0.21547 0.000001000.00000 66 D20 -0.05411 -0.09620 0.000001000.00000 67 D21 -0.05282 -0.09531 0.000001000.00000 68 D22 0.00596 -0.08797 0.000001000.00000 69 D23 0.00725 -0.08709 0.000001000.00000 70 D24 -0.16451 -0.08268 0.000001000.00000 71 D25 -0.16322 -0.08180 0.000001000.00000 72 D26 0.00596 -0.08797 0.000001000.00000 73 D27 -0.16451 -0.08268 0.000001000.00000 74 D28 0.00725 -0.08709 0.000001000.00000 75 D29 -0.16322 -0.08180 0.000001000.00000 76 D30 0.05411 -0.09620 0.000001000.00000 77 D31 0.05282 -0.09531 0.000001000.00000 78 D32 0.00000 0.20493 0.000001000.00000 79 D33 -0.00191 0.21188 0.000001000.00000 80 D34 0.01454 0.20852 0.000001000.00000 81 D35 -0.01454 0.20852 0.000001000.00000 82 D36 -0.01645 0.21547 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00191 0.21188 0.000001000.00000 85 D39 0.00000 0.21883 0.000001000.00000 86 D40 0.01645 0.21547 0.000001000.00000 87 D41 -0.05411 -0.09620 0.000001000.00000 88 D42 -0.05282 -0.09531 0.000001000.00000 RFO step: Lambda0=5.736668640D-03 Lambda=-2.03838620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323810 RMS(Int)= 0.00001553 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 ClnCor: largest displacement from symmetrization is 6.48D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63153 0.00061 0.00000 0.00147 0.00151 2.63304 R2 2.05399 -0.00015 0.00000 0.00008 0.00008 2.05407 R3 2.06366 -0.00356 0.00000 -0.00959 -0.00987 2.05380 R4 2.63153 0.00061 0.00000 0.00148 0.00151 2.63304 R5 2.06198 0.00010 0.00000 0.00003 0.00003 2.06201 R6 4.17274 0.00025 0.00000 -0.00468 -0.00472 4.16802 R7 2.05399 -0.00015 0.00000 0.00008 0.00008 2.05407 R8 2.06366 -0.00356 0.00000 -0.00959 -0.00987 2.05380 R9 2.63153 0.00061 0.00000 0.00147 0.00151 2.63304 R10 2.06366 -0.00356 0.00000 -0.00959 -0.00987 2.05380 R11 2.05399 -0.00015 0.00000 0.00008 0.00008 2.05407 R12 2.63153 0.00061 0.00000 0.00148 0.00151 2.63304 R13 2.06198 0.00010 0.00000 0.00003 0.00003 2.06201 R14 2.06366 -0.00356 0.00000 -0.00959 -0.00987 2.05380 R15 2.05399 -0.00015 0.00000 0.00008 0.00008 2.05407 R16 4.17274 0.00025 0.00000 -0.00468 -0.00472 4.16802 A1 2.08939 0.00007 0.00000 0.00042 0.00042 2.08981 A2 2.06990 0.00034 0.00000 0.00504 0.00520 2.07510 A3 2.00601 -0.00050 0.00000 -0.00858 -0.00882 1.99719 A4 2.13620 -0.00026 0.00000 -0.00367 -0.00377 2.13243 A5 2.04358 0.00013 0.00000 0.00171 0.00177 2.04534 A6 2.04358 0.00013 0.00000 0.00172 0.00177 2.04534 A7 1.80541 0.00001 0.00000 0.00083 0.00082 1.80624 A8 2.08939 0.00007 0.00000 0.00040 0.00042 2.08981 A9 2.06990 0.00034 0.00000 0.00505 0.00520 2.07510 A10 1.77825 -0.00003 0.00000 0.00186 0.00189 1.78014 A11 1.57667 0.00016 0.00000 0.00320 0.00327 1.57994 A12 2.00601 -0.00050 0.00000 -0.00858 -0.00882 1.99719 A13 1.80541 0.00001 0.00000 0.00081 0.00082 1.80624 A14 1.57667 0.00016 0.00000 0.00322 0.00327 1.57994 A15 1.77825 -0.00003 0.00000 0.00185 0.00189 1.78014 A16 2.06990 0.00034 0.00000 0.00504 0.00520 2.07510 A17 2.08939 0.00007 0.00000 0.00042 0.00042 2.08981 A18 2.00601 -0.00050 0.00000 -0.00858 -0.00882 1.99719 A19 2.13620 -0.00026 0.00000 -0.00367 -0.00377 2.13243 A20 2.04358 0.00013 0.00000 0.00171 0.00177 2.04534 A21 2.04358 0.00013 0.00000 0.00172 0.00177 2.04534 A22 2.06990 0.00034 0.00000 0.00505 0.00520 2.07510 A23 2.08939 0.00007 0.00000 0.00040 0.00042 2.08981 A24 2.00601 -0.00050 0.00000 -0.00858 -0.00882 1.99719 A25 1.80541 0.00001 0.00000 0.00081 0.00082 1.80624 A26 1.77825 -0.00003 0.00000 0.00185 0.00189 1.78014 A27 1.57667 0.00016 0.00000 0.00322 0.00327 1.57994 A28 1.80541 0.00001 0.00000 0.00083 0.00082 1.80624 A29 1.57667 0.00016 0.00000 0.00320 0.00327 1.57994 A30 1.77825 -0.00003 0.00000 0.00186 0.00189 1.78014 D1 3.08191 0.00014 0.00000 0.00352 0.00357 3.08548 D2 0.31597 0.00008 0.00000 0.00384 0.00385 0.31983 D3 -0.58735 -0.00017 0.00000 -0.00545 -0.00562 -0.59296 D4 2.92990 -0.00023 0.00000 -0.00513 -0.00533 2.92457 D5 -1.12106 -0.00013 0.00000 -0.00027 -0.00040 -1.12146 D6 -3.08191 -0.00014 0.00000 -0.00339 -0.00357 -3.08548 D7 0.58735 0.00017 0.00000 0.00559 0.00562 0.59296 D8 1.64488 -0.00007 0.00000 -0.00059 -0.00068 1.64419 D9 -0.31597 -0.00008 0.00000 -0.00371 -0.00385 -0.31983 D10 -2.92990 0.00023 0.00000 0.00527 0.00533 -2.92457 D11 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D12 2.08694 0.00040 0.00000 0.00608 0.00644 2.09338 D13 -2.17864 -0.00007 0.00000 -0.00177 -0.00165 -2.18029 D14 2.17864 0.00007 0.00000 0.00145 0.00165 2.18029 D15 -2.01760 0.00047 0.00000 0.00769 0.00808 -2.00952 D16 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D17 -2.08694 -0.00040 0.00000 -0.00641 -0.00644 -2.09338 D18 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D19 2.01760 -0.00047 0.00000 -0.00803 -0.00808 2.00952 D20 1.12106 0.00013 0.00000 0.00042 0.00040 1.12146 D21 -1.64488 0.00007 0.00000 0.00074 0.00068 -1.64419 D22 -0.58735 -0.00017 0.00000 -0.00545 -0.00562 -0.59296 D23 2.92990 -0.00023 0.00000 -0.00513 -0.00533 2.92457 D24 3.08191 0.00014 0.00000 0.00352 0.00357 3.08548 D25 0.31597 0.00008 0.00000 0.00384 0.00385 0.31983 D26 0.58735 0.00017 0.00000 0.00559 0.00562 0.59296 D27 -3.08191 -0.00014 0.00000 -0.00339 -0.00357 -3.08548 D28 -2.92990 0.00023 0.00000 0.00527 0.00533 -2.92457 D29 -0.31597 -0.00008 0.00000 -0.00371 -0.00385 -0.31983 D30 1.12106 0.00013 0.00000 0.00042 0.00040 1.12146 D31 -1.64488 0.00007 0.00000 0.00074 0.00068 -1.64419 D32 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D33 -2.08694 -0.00040 0.00000 -0.00641 -0.00644 -2.09338 D34 2.17864 0.00007 0.00000 0.00145 0.00165 2.18029 D35 -2.17864 -0.00007 0.00000 -0.00177 -0.00165 -2.18029 D36 2.01760 -0.00047 0.00000 -0.00803 -0.00808 2.00952 D37 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D38 2.08694 0.00040 0.00000 0.00608 0.00644 2.09338 D39 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00000 D40 -2.01760 0.00047 0.00000 0.00769 0.00808 -2.00952 D41 -1.12106 -0.00013 0.00000 -0.00027 -0.00040 -1.12146 D42 1.64488 -0.00007 0.00000 -0.00059 -0.00068 1.64419 Item Value Threshold Converged? Maximum Force 0.003557 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.010478 0.001800 NO RMS Displacement 0.003330 0.001200 NO Predicted change in Energy=-1.020158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986180 -0.717179 -2.546982 2 6 0 -0.032758 -1.217017 -1.738692 3 6 0 -0.686100 -0.427316 -0.794807 4 6 0 0.907839 0.081524 0.642275 5 6 0 2.030956 -0.558209 0.121934 6 6 0 2.580120 -0.208339 -1.109900 7 1 0 1.504675 -1.381458 -3.233566 8 1 0 -0.071893 -2.298260 -1.597173 9 1 0 2.259959 -1.553853 0.505205 10 1 0 2.545225 0.831481 -1.424128 11 1 0 3.425111 -0.768389 -1.502118 12 1 0 0.936927 0.318058 -2.874155 13 1 0 -1.439316 -0.871164 -0.148923 14 1 0 -0.842605 0.626511 -1.009605 15 1 0 0.765693 1.139935 0.440423 16 1 0 0.481120 -0.258095 1.582526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.439397 1.393343 0.000000 4 C 3.288681 2.870529 2.205621 0.000000 5 C 2.870529 2.855673 2.870529 1.393343 0.000000 6 C 2.205621 2.870529 3.288681 2.439397 1.393343 7 H 1.086969 2.150672 3.414298 4.185532 3.494866 8 H 2.126376 1.091167 2.126376 3.411507 3.225691 9 H 3.411507 3.225691 3.411507 2.126376 1.091167 10 H 2.467746 3.307762 3.524496 2.741074 2.141499 11 H 2.653818 3.494866 4.185532 3.414298 2.150672 12 H 1.086822 2.141499 2.741074 3.524496 3.307762 13 H 3.414298 2.150672 1.086969 2.653818 3.494866 14 H 2.741074 2.141499 1.086822 2.467746 3.307762 15 H 3.524496 3.307762 2.467746 1.086822 2.141499 16 H 4.185532 3.494866 2.653818 1.086969 2.150672 6 7 8 9 10 6 C 0.000000 7 H 2.653818 0.000000 8 H 3.411507 2.450281 0.000000 9 H 2.126376 3.818191 3.226712 0.000000 10 H 1.086822 3.042025 4.083446 3.081156 0.000000 11 H 1.086969 2.657413 3.818191 2.450281 1.827531 12 H 2.467746 1.827531 3.081156 4.083446 2.225490 13 H 4.185532 4.294475 2.450281 3.818191 4.516826 14 H 3.524496 3.806267 3.081156 4.083446 3.419244 15 H 2.741074 4.516826 4.083446 3.081156 2.595848 16 H 3.414298 5.050184 3.818191 2.450281 3.806267 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 5.050184 3.806267 0.000000 14 H 4.516826 2.595848 1.827531 0.000000 15 H 3.806267 3.419244 3.042025 2.225490 0.000000 16 H 4.294475 4.516826 2.657413 3.042025 1.827531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219699 1.102811 0.177255 2 6 0 0.000000 1.427837 -0.412743 3 6 0 -1.219699 1.102811 0.177255 4 6 0 -1.219699 -1.102811 0.177255 5 6 0 0.000000 -1.427837 -0.412743 6 6 0 1.219699 -1.102811 0.177255 7 1 0 2.147237 1.328706 -0.342500 8 1 0 0.000000 1.613356 -1.488024 9 1 0 0.000000 -1.613356 -1.488024 10 1 0 1.297924 -1.112745 1.261213 11 1 0 2.147237 -1.328706 -0.342500 12 1 0 1.297924 1.112745 1.261213 13 1 0 -2.147237 1.328706 -0.342500 14 1 0 -1.297924 1.112745 1.261213 15 1 0 -1.297924 -1.112745 1.261213 16 1 0 -2.147237 -1.328706 -0.342500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438641 3.5690388 2.2821614 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1848004559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543091749 A.U. after 8 cycles Convg = 0.3676D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077326 -0.000136842 0.000026216 2 6 -0.000041898 0.000206118 -0.000074085 3 6 -0.000001124 -0.000150050 -0.000053628 4 6 0.000100585 -0.000117581 0.000038072 5 6 0.000002904 0.000220420 -0.000033693 6 6 0.000024383 -0.000104373 0.000117916 7 1 0.000043365 -0.000010211 0.000023418 8 1 -0.000025313 0.000050773 -0.000032558 9 1 0.000014857 0.000063597 0.000003659 10 1 0.000042579 0.000011979 -0.000013505 11 1 -0.000020578 -0.000030624 -0.000034233 12 1 0.000006829 0.000000566 -0.000045738 13 1 0.000024005 -0.000006856 0.000043703 14 1 -0.000044540 0.000009470 0.000008086 15 1 -0.000008790 0.000020883 0.000040318 16 1 -0.000039939 -0.000027269 -0.000013948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220420 RMS 0.000068961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173772 RMS 0.000044241 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00574 0.00796 0.01398 0.01605 0.01982 Eigenvalues --- 0.03836 0.03972 0.04007 0.05190 0.05365 Eigenvalues --- 0.05370 0.06348 0.06441 0.06461 0.06581 Eigenvalues --- 0.06712 0.07782 0.08163 0.08314 0.08761 Eigenvalues --- 0.08862 0.09471 0.09871 0.14954 0.14976 Eigenvalues --- 0.15903 0.19288 0.23070 0.34284 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35280 0.35745 0.38764 0.40716 Eigenvalues --- 0.42219 0.439211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21878 0.21878 0.21540 0.21540 0.21540 D40 D16 D37 D17 D33 1 0.21540 0.21202 0.21202 0.21187 0.21187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.00287 0.00000 0.00574 2 R2 0.00410 0.00000 0.00001 0.00796 3 R3 0.00301 0.00000 0.00000 0.01398 4 R4 -0.05302 -0.00287 0.00004 0.01605 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58398 0.00000 -0.00002 0.03836 7 R7 -0.00410 0.00000 0.00000 0.03972 8 R8 -0.00301 0.00000 0.00000 0.04007 9 R9 -0.05302 0.00287 0.00000 0.05190 10 R10 -0.00301 0.00000 -0.00004 0.05365 11 R11 -0.00410 0.00000 0.00000 0.05370 12 R12 0.05302 -0.00287 0.00000 0.06348 13 R13 0.00000 0.00000 0.00000 0.06441 14 R14 0.00301 0.00000 0.00000 0.06461 15 R15 0.00410 0.00000 0.00000 0.06581 16 R16 -0.58398 0.00000 0.00000 0.06712 17 A1 -0.04600 -0.01038 0.00000 0.07782 18 A2 -0.01373 0.00913 0.00000 0.08163 19 A3 -0.02080 -0.00120 0.00000 0.08314 20 A4 0.00000 0.00000 0.00000 0.08761 21 A5 -0.00639 0.00440 0.00000 0.08862 22 A6 0.00639 -0.00440 0.00010 0.09471 23 A7 -0.10921 -0.00843 0.00000 0.09871 24 A8 0.04600 0.01038 0.00000 0.14954 25 A9 0.01373 -0.00913 0.00000 0.14976 26 A10 -0.04355 -0.01004 0.00000 0.15903 27 A11 -0.00010 0.01360 0.00000 0.19288 28 A12 0.02080 0.00120 0.00035 0.23070 29 A13 -0.10921 0.00843 0.00002 0.34284 30 A14 -0.00010 -0.01360 0.00000 0.34436 31 A15 -0.04355 0.01004 0.00000 0.34436 32 A16 0.01373 0.00913 0.00000 0.34436 33 A17 0.04600 -0.01038 0.00000 0.34441 34 A18 0.02080 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00639 0.00440 0.00000 0.34598 37 A21 -0.00639 -0.00440 -0.00011 0.35280 38 A22 -0.01373 -0.00913 0.00001 0.35745 39 A23 -0.04600 0.01038 0.00000 0.38764 40 A24 -0.02080 0.00120 0.00000 0.40716 41 A25 0.10921 0.00843 0.00000 0.42219 42 A26 0.04355 0.01004 -0.00016 0.43921 43 A27 0.00010 -0.01360 0.000001000.00000 44 A28 0.10921 -0.00843 0.000001000.00000 45 A29 0.00010 0.01360 0.000001000.00000 46 A30 0.04355 -0.01004 0.000001000.00000 47 D1 0.16451 -0.08276 0.000001000.00000 48 D2 0.16321 -0.08186 0.000001000.00000 49 D3 -0.00606 -0.08805 0.000001000.00000 50 D4 -0.00735 -0.08716 0.000001000.00000 51 D5 0.05433 -0.09625 0.000001000.00000 52 D6 0.16451 -0.08276 0.000001000.00000 53 D7 -0.00606 -0.08805 0.000001000.00000 54 D8 0.05303 -0.09536 0.000001000.00000 55 D9 0.16321 -0.08186 0.000001000.00000 56 D10 -0.00735 -0.08716 0.000001000.00000 57 D11 0.00000 0.20496 0.000001000.00000 58 D12 -0.00201 0.21187 0.000001000.00000 59 D13 0.01457 0.20849 0.000001000.00000 60 D14 -0.01457 0.20849 0.000001000.00000 61 D15 -0.01658 0.21540 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 0.00201 0.21187 0.000001000.00000 64 D18 0.00000 0.21878 0.000001000.00000 65 D19 0.01658 0.21540 0.000001000.00000 66 D20 -0.05433 -0.09625 0.000001000.00000 67 D21 -0.05303 -0.09536 0.000001000.00000 68 D22 0.00606 -0.08805 0.000001000.00000 69 D23 0.00735 -0.08716 0.000001000.00000 70 D24 -0.16451 -0.08276 0.000001000.00000 71 D25 -0.16321 -0.08186 0.000001000.00000 72 D26 0.00606 -0.08805 0.000001000.00000 73 D27 -0.16451 -0.08276 0.000001000.00000 74 D28 0.00735 -0.08716 0.000001000.00000 75 D29 -0.16321 -0.08186 0.000001000.00000 76 D30 0.05433 -0.09625 0.000001000.00000 77 D31 0.05303 -0.09536 0.000001000.00000 78 D32 0.00000 0.20496 0.000001000.00000 79 D33 -0.00201 0.21187 0.000001000.00000 80 D34 0.01457 0.20849 0.000001000.00000 81 D35 -0.01457 0.20849 0.000001000.00000 82 D36 -0.01658 0.21540 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 0.00201 0.21187 0.000001000.00000 85 D39 0.00000 0.21878 0.000001000.00000 86 D40 0.01658 0.21540 0.000001000.00000 87 D41 -0.05433 -0.09625 0.000001000.00000 88 D42 -0.05303 -0.09536 0.000001000.00000 RFO step: Lambda0=5.740514879D-03 Lambda=-8.67316422D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047334 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.48D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00006 0.00000 -0.00008 -0.00009 2.63295 R2 2.05407 0.00001 0.00000 0.00002 0.00002 2.05410 R3 2.05380 0.00001 0.00000 0.00005 0.00012 2.05391 R4 2.63304 -0.00006 0.00000 -0.00008 -0.00009 2.63295 R5 2.06201 -0.00005 0.00000 -0.00007 -0.00007 2.06194 R6 4.16802 0.00008 0.00000 0.00080 0.00081 4.16883 R7 2.05407 0.00001 0.00000 0.00002 0.00002 2.05410 R8 2.05380 0.00001 0.00000 0.00005 0.00012 2.05391 R9 2.63304 -0.00006 0.00000 -0.00008 -0.00009 2.63295 R10 2.05380 0.00001 0.00000 0.00005 0.00012 2.05391 R11 2.05407 0.00001 0.00000 0.00002 0.00002 2.05410 R12 2.63304 -0.00006 0.00000 -0.00008 -0.00009 2.63295 R13 2.06201 -0.00005 0.00000 -0.00007 -0.00007 2.06194 R14 2.05380 0.00001 0.00000 0.00005 0.00012 2.05391 R15 2.05407 0.00001 0.00000 0.00002 0.00002 2.05410 R16 4.16802 0.00008 0.00000 0.00080 0.00081 4.16883 A1 2.08981 0.00000 0.00000 -0.00003 -0.00003 2.08978 A2 2.07510 0.00002 0.00000 0.00013 0.00010 2.07520 A3 1.99719 -0.00001 0.00000 0.00009 0.00014 1.99733 A4 2.13243 0.00017 0.00000 0.00065 0.00067 2.13310 A5 2.04534 -0.00009 0.00000 -0.00024 -0.00025 2.04510 A6 2.04534 -0.00009 0.00000 -0.00024 -0.00025 2.04510 A7 1.80624 -0.00002 0.00000 -0.00002 -0.00002 1.80622 A8 2.08981 0.00000 0.00000 -0.00002 -0.00003 2.08978 A9 2.07510 0.00002 0.00000 0.00013 0.00010 2.07520 A10 1.78014 0.00000 0.00000 -0.00011 -0.00012 1.78003 A11 1.57994 0.00000 0.00000 -0.00024 -0.00026 1.57968 A12 1.99719 -0.00001 0.00000 0.00009 0.00014 1.99733 A13 1.80624 -0.00002 0.00000 -0.00002 -0.00002 1.80622 A14 1.57994 0.00000 0.00000 -0.00025 -0.00026 1.57968 A15 1.78014 0.00000 0.00000 -0.00011 -0.00012 1.78003 A16 2.07510 0.00002 0.00000 0.00013 0.00010 2.07520 A17 2.08981 0.00000 0.00000 -0.00003 -0.00003 2.08978 A18 1.99719 -0.00001 0.00000 0.00009 0.00014 1.99733 A19 2.13243 0.00017 0.00000 0.00065 0.00067 2.13310 A20 2.04534 -0.00009 0.00000 -0.00024 -0.00025 2.04510 A21 2.04534 -0.00009 0.00000 -0.00024 -0.00025 2.04510 A22 2.07510 0.00002 0.00000 0.00013 0.00010 2.07520 A23 2.08981 0.00000 0.00000 -0.00002 -0.00003 2.08978 A24 1.99719 -0.00001 0.00000 0.00009 0.00014 1.99733 A25 1.80624 -0.00002 0.00000 -0.00002 -0.00002 1.80622 A26 1.78014 0.00000 0.00000 -0.00011 -0.00012 1.78003 A27 1.57994 0.00000 0.00000 -0.00025 -0.00026 1.57968 A28 1.80624 -0.00002 0.00000 -0.00002 -0.00002 1.80622 A29 1.57994 0.00000 0.00000 -0.00024 -0.00026 1.57968 A30 1.78014 0.00000 0.00000 -0.00011 -0.00012 1.78003 D1 3.08548 -0.00007 0.00000 -0.00051 -0.00052 3.08496 D2 0.31983 -0.00003 0.00000 -0.00097 -0.00098 0.31885 D3 -0.59296 -0.00004 0.00000 -0.00009 -0.00005 -0.59302 D4 2.92457 -0.00001 0.00000 -0.00056 -0.00051 2.92406 D5 -1.12146 0.00005 0.00000 0.00031 0.00034 -1.12112 D6 -3.08548 0.00007 0.00000 0.00048 0.00052 -3.08496 D7 0.59296 0.00004 0.00000 0.00006 0.00005 0.59302 D8 1.64419 0.00002 0.00000 0.00078 0.00080 1.64500 D9 -0.31983 0.00003 0.00000 0.00095 0.00098 -0.31885 D10 -2.92457 0.00001 0.00000 0.00053 0.00051 -2.92406 D11 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D12 2.09338 0.00002 0.00000 0.00010 0.00002 2.09340 D13 -2.18029 0.00000 0.00000 0.00012 0.00009 -2.18020 D14 2.18029 0.00000 0.00000 -0.00005 -0.00009 2.18020 D15 -2.00952 0.00001 0.00000 0.00002 -0.00007 -2.00959 D16 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D17 -2.09338 -0.00002 0.00000 -0.00003 -0.00002 -2.09340 D18 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D19 2.00952 -0.00001 0.00000 0.00006 0.00007 2.00959 D20 1.12146 -0.00005 0.00000 -0.00035 -0.00034 1.12112 D21 -1.64419 -0.00002 0.00000 -0.00081 -0.00080 -1.64500 D22 -0.59296 -0.00004 0.00000 -0.00009 -0.00005 -0.59302 D23 2.92457 -0.00001 0.00000 -0.00056 -0.00051 2.92406 D24 3.08548 -0.00007 0.00000 -0.00051 -0.00052 3.08496 D25 0.31983 -0.00003 0.00000 -0.00097 -0.00098 0.31885 D26 0.59296 0.00004 0.00000 0.00006 0.00005 0.59302 D27 -3.08548 0.00007 0.00000 0.00048 0.00052 -3.08496 D28 -2.92457 0.00001 0.00000 0.00053 0.00051 -2.92406 D29 -0.31983 0.00003 0.00000 0.00095 0.00098 -0.31885 D30 1.12146 -0.00005 0.00000 -0.00035 -0.00034 1.12112 D31 -1.64419 -0.00002 0.00000 -0.00081 -0.00080 -1.64500 D32 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D33 -2.09338 -0.00002 0.00000 -0.00003 -0.00002 -2.09340 D34 2.18029 0.00000 0.00000 -0.00005 -0.00009 2.18020 D35 -2.18029 0.00000 0.00000 0.00012 0.00009 -2.18020 D36 2.00952 -0.00001 0.00000 0.00006 0.00007 2.00959 D37 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D38 2.09338 0.00002 0.00000 0.00010 0.00002 2.09340 D39 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 D40 -2.00952 0.00001 0.00000 0.00002 -0.00007 -2.00959 D41 -1.12146 0.00005 0.00000 0.00031 0.00034 -1.12112 D42 1.64419 0.00002 0.00000 0.00078 0.00080 1.64500 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.292576D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0868 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0912 1.0919 1.0919 -DE/DX = -0.0001 ! ! R6 R(3,4) 2.2056 1.5481 3.362 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0868 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3933 1.5042 1.3335 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0868 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3933 1.3335 1.5042 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0912 1.0919 1.0919 -DE/DX = -0.0001 ! ! R14 R(6,10) 1.0868 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.2056 3.362 1.5481 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.7374 121.8701 112.9112 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8945 121.6516 113.0432 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4306 116.4778 106.6601 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.179 125.2867 125.2867 -DE/DX = 0.0002 ! ! A5 A(1,2,8) 117.1896 118.9815 115.7271 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 117.1896 115.7271 118.9815 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 103.4897 100.0 61.0378 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.7374 112.9112 121.8701 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8945 113.0432 121.6516 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.9947 111.4155 98.0317 -DE/DX = 0.0 ! ! A11 A(4,3,14) 90.5237 112.9151 111.956 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.4306 106.6601 116.4778 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4897 100.0 61.0378 -DE/DX = 0.0 ! ! A14 A(3,4,15) 90.5237 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.9947 111.4155 98.0317 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8945 113.0432 121.6516 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.7374 112.9112 121.8701 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.4306 106.6601 116.4778 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.179 125.2867 125.2867 -DE/DX = 0.0002 ! ! A20 A(4,5,9) 117.1896 115.7271 118.9815 -DE/DX = -0.0001 ! ! A21 A(6,5,9) 117.1896 118.9815 115.7271 -DE/DX = -0.0001 ! ! A22 A(5,6,10) 118.8945 121.6516 113.0432 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.7374 121.8701 112.9112 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.4306 116.4778 106.6601 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.4897 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.9947 98.0317 111.4155 -DE/DX = 0.0 ! ! A27 A(6,1,12) 90.5237 111.956 112.9151 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4897 61.0378 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 90.5237 111.956 112.9151 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.9947 98.0317 111.4155 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.7849 179.564 -122.9796 -DE/DX = -0.0001 ! ! D2 D(7,1,2,8) 18.3247 0.3843 57.8168 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -33.9743 -0.714 -1.7805 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.5655 -179.8938 179.016 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.2548 -118.5281 -98.5416 -DE/DX = 0.0001 ! ! D6 D(1,2,3,13) -176.7849 122.9796 -179.564 -DE/DX = 0.0001 ! ! D7 D(1,2,3,14) 33.9743 1.7805 0.714 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 94.2054 60.6754 80.6381 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.3247 -57.8168 -0.3843 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -167.5655 -179.016 179.8938 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 119.9419 120.4014 115.0587 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.9213 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.9213 119.5895 122.0966 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.1368 -120.009 -122.8446 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -119.9419 -120.4014 -115.0587 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.1368 120.009 122.8446 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.2548 118.5281 98.5416 -DE/DX = -0.0001 ! ! D21 D(3,4,5,9) -94.2054 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -33.9743 -1.7805 -0.714 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.5655 179.016 -179.8938 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.7849 -122.9796 179.564 -DE/DX = -0.0001 ! ! D25 D(16,4,5,9) 18.3247 57.8168 0.3843 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 33.9743 0.714 1.7805 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.7849 -179.564 122.9796 -DE/DX = 0.0001 ! ! D28 D(9,5,6,10) -167.5655 179.8938 -179.016 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -18.3247 -0.3843 -57.8168 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.2548 98.5416 118.5281 -DE/DX = -0.0001 ! ! D31 D(6,1,2,8) -94.2054 -80.6381 -60.6754 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -119.9419 -115.0587 -120.4014 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.9213 122.0966 119.5895 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.9213 -122.0966 -119.5895 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.1368 122.8446 120.009 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 119.9419 115.0587 120.4014 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.1368 -122.8446 -120.009 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.2548 -98.5416 -118.5281 -DE/DX = 0.0001 ! ! D42 D(9,5,6,1) 94.2054 80.6381 60.6754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986180 -0.717179 -2.546982 2 6 0 -0.032758 -1.217017 -1.738692 3 6 0 -0.686100 -0.427316 -0.794807 4 6 0 0.907839 0.081524 0.642275 5 6 0 2.030956 -0.558209 0.121934 6 6 0 2.580120 -0.208339 -1.109900 7 1 0 1.504675 -1.381458 -3.233566 8 1 0 -0.071893 -2.298260 -1.597173 9 1 0 2.259959 -1.553853 0.505205 10 1 0 2.545225 0.831481 -1.424128 11 1 0 3.425111 -0.768389 -1.502118 12 1 0 0.936927 0.318058 -2.874155 13 1 0 -1.439316 -0.871164 -0.148923 14 1 0 -0.842605 0.626511 -1.009605 15 1 0 0.765693 1.139935 0.440423 16 1 0 0.481120 -0.258095 1.582526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.439397 1.393343 0.000000 4 C 3.288681 2.870529 2.205621 0.000000 5 C 2.870529 2.855673 2.870529 1.393343 0.000000 6 C 2.205621 2.870529 3.288681 2.439397 1.393343 7 H 1.086969 2.150672 3.414298 4.185532 3.494866 8 H 2.126376 1.091167 2.126376 3.411507 3.225691 9 H 3.411507 3.225691 3.411507 2.126376 1.091167 10 H 2.467746 3.307762 3.524496 2.741074 2.141499 11 H 2.653818 3.494866 4.185532 3.414298 2.150672 12 H 1.086822 2.141499 2.741074 3.524496 3.307762 13 H 3.414298 2.150672 1.086969 2.653818 3.494866 14 H 2.741074 2.141499 1.086822 2.467746 3.307762 15 H 3.524496 3.307762 2.467746 1.086822 2.141499 16 H 4.185532 3.494866 2.653818 1.086969 2.150672 6 7 8 9 10 6 C 0.000000 7 H 2.653818 0.000000 8 H 3.411507 2.450281 0.000000 9 H 2.126376 3.818191 3.226712 0.000000 10 H 1.086822 3.042025 4.083446 3.081156 0.000000 11 H 1.086969 2.657413 3.818191 2.450281 1.827531 12 H 2.467746 1.827531 3.081156 4.083446 2.225490 13 H 4.185532 4.294475 2.450281 3.818191 4.516826 14 H 3.524496 3.806267 3.081156 4.083446 3.419244 15 H 2.741074 4.516826 4.083446 3.081156 2.595848 16 H 3.414298 5.050184 3.818191 2.450281 3.806267 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 5.050184 3.806267 0.000000 14 H 4.516826 2.595848 1.827531 0.000000 15 H 3.806267 3.419244 3.042025 2.225490 0.000000 16 H 4.294475 4.516826 2.657413 3.042025 1.827531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219699 1.102811 0.177255 2 6 0 0.000000 1.427837 -0.412743 3 6 0 -1.219699 1.102811 0.177255 4 6 0 -1.219699 -1.102811 0.177255 5 6 0 0.000000 -1.427837 -0.412743 6 6 0 1.219699 -1.102811 0.177255 7 1 0 2.147237 1.328706 -0.342500 8 1 0 0.000000 1.613356 -1.488024 9 1 0 0.000000 -1.613356 -1.488024 10 1 0 1.297924 -1.112745 1.261213 11 1 0 2.147237 -1.328706 -0.342500 12 1 0 1.297924 1.112745 1.261213 13 1 0 -2.147237 1.328706 -0.342500 14 1 0 -1.297924 1.112745 1.261213 15 1 0 -1.297924 -1.112745 1.261213 16 1 0 -2.147237 -1.328706 -0.342500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438641 3.5690388 2.2821614 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18441 -10.18441 -10.18440 -10.18440 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79556 -0.75755 -0.68435 -0.63877 Alpha occ. eigenvalues -- -0.56265 -0.52548 -0.47619 -0.44914 -0.43513 Alpha occ. eigenvalues -- -0.39873 -0.37898 -0.36760 -0.35424 -0.34055 Alpha occ. eigenvalues -- -0.33404 -0.22876 -0.21265 Alpha virt. eigenvalues -- 0.00163 0.00864 0.09671 0.11566 0.12940 Alpha virt. eigenvalues -- 0.13497 0.14048 0.17738 0.18723 0.19097 Alpha virt. eigenvalues -- 0.19582 0.23211 0.23483 0.26865 0.32837 Alpha virt. eigenvalues -- 0.36268 0.40835 0.48497 0.49981 0.54632 Alpha virt. eigenvalues -- 0.55121 0.55851 0.58265 0.60973 0.62016 Alpha virt. eigenvalues -- 0.64517 0.64807 0.67163 0.70467 0.72825 Alpha virt. eigenvalues -- 0.78183 0.79562 0.83978 0.85386 0.87104 Alpha virt. eigenvalues -- 0.87686 0.88155 0.89966 0.91149 0.92639 Alpha virt. eigenvalues -- 0.94197 0.95470 0.98050 1.01359 1.09366 Alpha virt. eigenvalues -- 1.13661 1.21590 1.21911 1.27735 1.42508 Alpha virt. eigenvalues -- 1.52993 1.53068 1.53231 1.60787 1.64534 Alpha virt. eigenvalues -- 1.73628 1.78105 1.81264 1.86667 1.89503 Alpha virt. eigenvalues -- 1.96384 2.01934 2.05449 2.05790 2.06485 Alpha virt. eigenvalues -- 2.07161 2.13753 2.17998 2.25933 2.25944 Alpha virt. eigenvalues -- 2.30160 2.31337 2.35501 2.50844 2.51917 Alpha virt. eigenvalues -- 2.56697 2.58113 2.76045 2.81154 2.85025 Alpha virt. eigenvalues -- 2.89265 4.11780 4.27099 4.29094 4.38749 Alpha virt. eigenvalues -- 4.42726 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092806 0.566488 -0.042765 -0.021230 -0.023399 0.107687 2 C 0.566488 4.724251 0.566488 -0.023399 -0.041703 -0.023399 3 C -0.042765 0.566488 5.092806 0.107687 -0.023399 -0.021230 4 C -0.021230 -0.023399 0.107687 5.092806 0.566488 -0.042765 5 C -0.023399 -0.041703 -0.023399 0.566488 4.724251 0.566488 6 C 0.107687 -0.023399 -0.021230 -0.042765 0.566488 5.092806 7 H 0.364832 -0.025891 0.005213 0.000207 0.000373 -0.007192 8 H -0.054202 0.377128 -0.054202 0.000339 -0.001132 0.000339 9 H 0.000339 -0.001132 0.000339 -0.054202 0.377128 -0.054202 10 H -0.013137 -0.001342 0.001187 -0.008978 -0.035422 0.370491 11 H -0.007192 0.000373 0.000207 0.005213 -0.025891 0.364832 12 H 0.370491 -0.035422 -0.008978 0.001187 -0.001342 -0.013137 13 H 0.005213 -0.025891 0.364832 -0.007192 0.000373 0.000207 14 H -0.008978 -0.035422 0.370491 -0.013137 -0.001342 0.001187 15 H 0.001187 -0.001342 -0.013137 0.370491 -0.035422 -0.008978 16 H 0.000207 0.000373 -0.007192 0.364832 -0.025891 0.005213 7 8 9 10 11 12 1 C 0.364832 -0.054202 0.000339 -0.013137 -0.007192 0.370491 2 C -0.025891 0.377128 -0.001132 -0.001342 0.000373 -0.035422 3 C 0.005213 -0.054202 0.000339 0.001187 0.000207 -0.008978 4 C 0.000207 0.000339 -0.054202 -0.008978 0.005213 0.001187 5 C 0.000373 -0.001132 0.377128 -0.035422 -0.025891 -0.001342 6 C -0.007192 0.000339 -0.054202 0.370491 0.364832 -0.013137 7 H 0.567519 -0.007005 0.000054 0.000863 -0.001476 -0.041514 8 H -0.007005 0.617456 -0.000316 -0.000052 0.000054 0.005745 9 H 0.000054 -0.000316 0.617456 0.005745 -0.007005 -0.000052 10 H 0.000863 -0.000052 0.005745 0.575650 -0.041514 -0.003872 11 H -0.001476 0.000054 -0.007005 -0.041514 0.567519 0.000863 12 H -0.041514 0.005745 -0.000052 -0.003872 0.000863 0.575650 13 H -0.000209 -0.007005 0.000054 -0.000008 -0.000001 -0.000053 14 H -0.000053 0.005745 -0.000052 -0.000175 -0.000008 0.005030 15 H -0.000008 -0.000052 0.005745 0.005030 -0.000053 -0.000175 16 H -0.000001 0.000054 -0.007005 -0.000053 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008978 0.001187 0.000207 2 C -0.025891 -0.035422 -0.001342 0.000373 3 C 0.364832 0.370491 -0.013137 -0.007192 4 C -0.007192 -0.013137 0.370491 0.364832 5 C 0.000373 -0.001342 -0.035422 -0.025891 6 C 0.000207 0.001187 -0.008978 0.005213 7 H -0.000209 -0.000053 -0.000008 -0.000001 8 H -0.007005 0.005745 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005745 -0.007005 10 H -0.000008 -0.000175 0.005030 -0.000053 11 H -0.000001 -0.000008 -0.000053 -0.000209 12 H -0.000053 0.005030 -0.000175 -0.000008 13 H 0.567519 -0.041514 0.000863 -0.001476 14 H -0.041514 0.575650 -0.003872 0.000863 15 H 0.000863 -0.003872 0.575650 -0.041514 16 H -0.001476 0.000863 -0.041514 0.567519 Mulliken atomic charges: 1 1 C -0.338347 2 C -0.020156 3 C -0.338347 4 C -0.338347 5 C -0.020156 6 C -0.338347 7 H 0.144288 8 H 0.117103 9 H 0.117103 10 H 0.145586 11 H 0.144288 12 H 0.145586 13 H 0.144288 14 H 0.145586 15 H 0.145586 16 H 0.144288 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048473 2 C 0.096947 3 C -0.048473 4 C -0.048473 5 C 0.096947 6 C -0.048473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.2335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0617 Tot= 0.0617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5744 YY= -42.4856 ZZ= -35.6098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3156 YY= -4.5957 ZZ= 2.2801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2067 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5462 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5209 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8846 YYYY= -435.8318 ZZZZ= -94.8945 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.3675 XXZZ= -70.2798 YYZZ= -78.9877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251848004559D+02 E-N=-9.925175724858D+02 KE= 2.321696623554D+02 Symmetry A1 KE= 7.471216411734D+01 Symmetry A2 KE= 3.981861373746D+01 Symmetry B1 KE= 4.133637093249D+01 Symmetry B2 KE= 7.630251356806D+01 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\07-Nov-2011\ 0\\# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity\\Title Card Requir ed\\0,1\C,0.9861802833,-0.7171790797,-2.5469819609\C,-0.0327575593,-1. 2170170761,-1.7386924426\C,-0.6861000564,-0.4273157597,-0.7948070112\C ,0.9078392511,0.0815241967,0.6422751294\C,2.0309556137,-0.5582092307,0 .1219338249\C,2.5801195908,-0.2083391234,-1.1098998203\H,1.5046754575, -1.3814583165,-3.2335663727\H,-0.0718934927,-2.2982602456,-1.597173193 7\H,2.2599585738,-1.5538532922,0.5052048226\H,2.5452248404,0.831481136 9,-1.4241275041\H,3.4251113115,-0.7683894929,-1.502117719\H,0.93692727 23,0.3180575326,-2.8741549305\H,-1.4393163395,-0.87116395,-0.148922873 5\H,-0.842604514,0.6265111928,-1.0096045055\H,0.7656930541,1.139934797 1,0.4404229209\H,0.4811195146,-0.2580951264,1.5825257802\\Version=EM64 L-G09RevB.01\State=1-A1\HF=-234.5430917\RMSD=3.676e-09\RMSF=6.896e-05\ Dipole=-0.0021447,0.0234606,-0.005928\Quadrupole=-0.9621631,1.4235159, -0.4613528,-0.8544238,-2.4199999,-0.7661595\PG=C02V [SGV(C2H2),X(C4H8) ]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 6 minutes 51.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 7 17:53:22 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.9861802833,-0.7171790797,-2.5469819609 C,0,-0.0327575593,-1.2170170761,-1.7386924426 C,0,-0.6861000564,-0.4273157597,-0.7948070112 C,0,0.9078392511,0.0815241967,0.6422751294 C,0,2.0309556137,-0.5582092307,0.1219338249 C,0,2.5801195908,-0.2083391234,-1.1098998203 H,0,1.5046754575,-1.3814583165,-3.2335663727 H,0,-0.0718934927,-2.2982602456,-1.5971731937 H,0,2.2599585738,-1.5538532922,0.5052048226 H,0,2.5452248404,0.8314811369,-1.4241275041 H,0,3.4251113115,-0.7683894929,-1.502117719 H,0,0.9369272723,0.3180575326,-2.8741549305 H,0,-1.4393163395,-0.87116395,-0.1489228735 H,0,-0.842604514,0.6265111928,-1.0096045055 H,0,0.7656930541,1.1399347971,0.4404229209 H,0,0.4811195146,-0.2580951264,1.5825257802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2056 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.2056 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.7374 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8945 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.4306 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.179 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.1896 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1896 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.4897 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.7374 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8945 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.9947 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 90.5237 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.4306 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.4897 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 90.5237 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.9947 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8945 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.7374 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.4306 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.179 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.1896 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.1896 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8945 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.7374 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.4306 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.4897 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.9947 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 90.5237 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4897 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 90.5237 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.9947 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.7849 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 18.3247 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -33.9743 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.5655 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.2548 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.7849 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 33.9743 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 94.2054 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -18.3247 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -167.5655 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 119.9419 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.9213 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.9213 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.1368 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -119.9419 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.1368 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.2548 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -94.2054 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -33.9743 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.5655 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.7849 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 18.3247 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 33.9743 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.7849 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -167.5655 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -18.3247 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.2548 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -94.2054 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -119.9419 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.9213 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.9213 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.1368 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 119.9419 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.1368 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.2548 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 94.2054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986180 -0.717179 -2.546982 2 6 0 -0.032758 -1.217017 -1.738692 3 6 0 -0.686100 -0.427316 -0.794807 4 6 0 0.907839 0.081524 0.642275 5 6 0 2.030956 -0.558209 0.121934 6 6 0 2.580120 -0.208339 -1.109900 7 1 0 1.504675 -1.381458 -3.233566 8 1 0 -0.071893 -2.298260 -1.597173 9 1 0 2.259959 -1.553853 0.505205 10 1 0 2.545225 0.831481 -1.424128 11 1 0 3.425111 -0.768389 -1.502118 12 1 0 0.936927 0.318058 -2.874155 13 1 0 -1.439316 -0.871164 -0.148923 14 1 0 -0.842605 0.626511 -1.009605 15 1 0 0.765693 1.139935 0.440423 16 1 0 0.481120 -0.258095 1.582526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.439397 1.393343 0.000000 4 C 3.288681 2.870529 2.205621 0.000000 5 C 2.870529 2.855673 2.870529 1.393343 0.000000 6 C 2.205621 2.870529 3.288681 2.439397 1.393343 7 H 1.086969 2.150672 3.414298 4.185532 3.494866 8 H 2.126376 1.091167 2.126376 3.411507 3.225691 9 H 3.411507 3.225691 3.411507 2.126376 1.091167 10 H 2.467746 3.307762 3.524496 2.741074 2.141499 11 H 2.653818 3.494866 4.185532 3.414298 2.150672 12 H 1.086822 2.141499 2.741074 3.524496 3.307762 13 H 3.414298 2.150672 1.086969 2.653818 3.494866 14 H 2.741074 2.141499 1.086822 2.467746 3.307762 15 H 3.524496 3.307762 2.467746 1.086822 2.141499 16 H 4.185532 3.494866 2.653818 1.086969 2.150672 6 7 8 9 10 6 C 0.000000 7 H 2.653818 0.000000 8 H 3.411507 2.450281 0.000000 9 H 2.126376 3.818191 3.226712 0.000000 10 H 1.086822 3.042025 4.083446 3.081156 0.000000 11 H 1.086969 2.657413 3.818191 2.450281 1.827531 12 H 2.467746 1.827531 3.081156 4.083446 2.225490 13 H 4.185532 4.294475 2.450281 3.818191 4.516826 14 H 3.524496 3.806267 3.081156 4.083446 3.419244 15 H 2.741074 4.516826 4.083446 3.081156 2.595848 16 H 3.414298 5.050184 3.818191 2.450281 3.806267 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 5.050184 3.806267 0.000000 14 H 4.516826 2.595848 1.827531 0.000000 15 H 3.806267 3.419244 3.042025 2.225490 0.000000 16 H 4.294475 4.516826 2.657413 3.042025 1.827531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219699 1.102811 0.177255 2 6 0 0.000000 1.427837 -0.412743 3 6 0 -1.219699 1.102811 0.177255 4 6 0 -1.219699 -1.102811 0.177255 5 6 0 0.000000 -1.427837 -0.412743 6 6 0 1.219699 -1.102811 0.177255 7 1 0 2.147237 1.328706 -0.342500 8 1 0 0.000000 1.613356 -1.488024 9 1 0 0.000000 -1.613356 -1.488024 10 1 0 1.297924 -1.112745 1.261213 11 1 0 2.147237 -1.328706 -0.342500 12 1 0 1.297924 1.112745 1.261213 13 1 0 -2.147237 1.328706 -0.342500 14 1 0 -1.297924 1.112745 1.261213 15 1 0 -1.297924 -1.112745 1.261213 16 1 0 -2.147237 -1.328706 -0.342500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438641 3.5690388 2.2821614 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1848004559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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=19758481. SCF Done: E(RB3LYP) = -234.543091749 A.U. after 1 cycles Convg = 0.1416D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.72D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.53D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.58D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.25D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.60D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.98D-15 9.46D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18441 -10.18441 -10.18440 -10.18440 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79556 -0.75755 -0.68435 -0.63877 Alpha occ. eigenvalues -- -0.56265 -0.52548 -0.47619 -0.44914 -0.43513 Alpha occ. eigenvalues -- -0.39873 -0.37898 -0.36760 -0.35424 -0.34055 Alpha occ. eigenvalues -- -0.33404 -0.22876 -0.21265 Alpha virt. eigenvalues -- 0.00163 0.00864 0.09671 0.11566 0.12940 Alpha virt. eigenvalues -- 0.13497 0.14048 0.17738 0.18723 0.19097 Alpha virt. eigenvalues -- 0.19582 0.23211 0.23483 0.26865 0.32837 Alpha virt. eigenvalues -- 0.36268 0.40835 0.48497 0.49981 0.54632 Alpha virt. eigenvalues -- 0.55121 0.55851 0.58265 0.60973 0.62016 Alpha virt. eigenvalues -- 0.64517 0.64807 0.67163 0.70467 0.72825 Alpha virt. eigenvalues -- 0.78183 0.79562 0.83978 0.85386 0.87104 Alpha virt. eigenvalues -- 0.87686 0.88155 0.89966 0.91149 0.92639 Alpha virt. eigenvalues -- 0.94197 0.95470 0.98050 1.01359 1.09366 Alpha virt. eigenvalues -- 1.13661 1.21590 1.21911 1.27735 1.42508 Alpha virt. eigenvalues -- 1.52993 1.53068 1.53231 1.60787 1.64534 Alpha virt. eigenvalues -- 1.73628 1.78105 1.81264 1.86667 1.89503 Alpha virt. eigenvalues -- 1.96384 2.01934 2.05449 2.05790 2.06485 Alpha virt. eigenvalues -- 2.07161 2.13753 2.17998 2.25933 2.25944 Alpha virt. eigenvalues -- 2.30160 2.31337 2.35501 2.50844 2.51917 Alpha virt. eigenvalues -- 2.56697 2.58113 2.76045 2.81154 2.85025 Alpha virt. eigenvalues -- 2.89265 4.11780 4.27099 4.29094 4.38749 Alpha virt. eigenvalues -- 4.42726 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092806 0.566488 -0.042765 -0.021230 -0.023399 0.107687 2 C 0.566488 4.724250 0.566488 -0.023399 -0.041703 -0.023399 3 C -0.042765 0.566488 5.092806 0.107687 -0.023399 -0.021230 4 C -0.021230 -0.023399 0.107687 5.092806 0.566488 -0.042765 5 C -0.023399 -0.041703 -0.023399 0.566488 4.724250 0.566488 6 C 0.107687 -0.023399 -0.021230 -0.042765 0.566488 5.092806 7 H 0.364832 -0.025891 0.005213 0.000207 0.000373 -0.007192 8 H -0.054202 0.377128 -0.054202 0.000339 -0.001132 0.000339 9 H 0.000339 -0.001132 0.000339 -0.054202 0.377128 -0.054202 10 H -0.013137 -0.001342 0.001187 -0.008978 -0.035422 0.370491 11 H -0.007192 0.000373 0.000207 0.005213 -0.025891 0.364832 12 H 0.370491 -0.035422 -0.008978 0.001187 -0.001342 -0.013137 13 H 0.005213 -0.025891 0.364832 -0.007192 0.000373 0.000207 14 H -0.008978 -0.035422 0.370491 -0.013137 -0.001342 0.001187 15 H 0.001187 -0.001342 -0.013137 0.370491 -0.035422 -0.008978 16 H 0.000207 0.000373 -0.007192 0.364832 -0.025891 0.005213 7 8 9 10 11 12 1 C 0.364832 -0.054202 0.000339 -0.013137 -0.007192 0.370491 2 C -0.025891 0.377128 -0.001132 -0.001342 0.000373 -0.035422 3 C 0.005213 -0.054202 0.000339 0.001187 0.000207 -0.008978 4 C 0.000207 0.000339 -0.054202 -0.008978 0.005213 0.001187 5 C 0.000373 -0.001132 0.377128 -0.035422 -0.025891 -0.001342 6 C -0.007192 0.000339 -0.054202 0.370491 0.364832 -0.013137 7 H 0.567519 -0.007005 0.000054 0.000863 -0.001476 -0.041514 8 H -0.007005 0.617456 -0.000316 -0.000052 0.000054 0.005745 9 H 0.000054 -0.000316 0.617456 0.005745 -0.007005 -0.000052 10 H 0.000863 -0.000052 0.005745 0.575650 -0.041514 -0.003872 11 H -0.001476 0.000054 -0.007005 -0.041514 0.567519 0.000863 12 H -0.041514 0.005745 -0.000052 -0.003872 0.000863 0.575650 13 H -0.000209 -0.007005 0.000054 -0.000008 -0.000001 -0.000053 14 H -0.000053 0.005745 -0.000052 -0.000175 -0.000008 0.005030 15 H -0.000008 -0.000052 0.005745 0.005030 -0.000053 -0.000175 16 H -0.000001 0.000054 -0.007005 -0.000053 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008978 0.001187 0.000207 2 C -0.025891 -0.035422 -0.001342 0.000373 3 C 0.364832 0.370491 -0.013137 -0.007192 4 C -0.007192 -0.013137 0.370491 0.364832 5 C 0.000373 -0.001342 -0.035422 -0.025891 6 C 0.000207 0.001187 -0.008978 0.005213 7 H -0.000209 -0.000053 -0.000008 -0.000001 8 H -0.007005 0.005745 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005745 -0.007005 10 H -0.000008 -0.000175 0.005030 -0.000053 11 H -0.000001 -0.000008 -0.000053 -0.000209 12 H -0.000053 0.005030 -0.000175 -0.000008 13 H 0.567519 -0.041514 0.000863 -0.001476 14 H -0.041514 0.575650 -0.003872 0.000863 15 H 0.000863 -0.003872 0.575650 -0.041514 16 H -0.001476 0.000863 -0.041514 0.567519 Mulliken atomic charges: 1 1 C -0.338347 2 C -0.020156 3 C -0.338347 4 C -0.338347 5 C -0.020156 6 C -0.338347 7 H 0.144288 8 H 0.117103 9 H 0.117103 10 H 0.145586 11 H 0.144288 12 H 0.145586 13 H 0.144288 14 H 0.145586 15 H 0.145586 16 H 0.144288 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048474 2 C 0.096947 3 C -0.048474 4 C -0.048474 5 C 0.096947 6 C -0.048474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081439 2 C -0.122408 3 C 0.081439 4 C 0.081439 5 C -0.122408 6 C 0.081439 7 H -0.008496 8 H 0.004373 9 H 0.004373 10 H -0.013926 11 H -0.008496 12 H -0.013926 13 H -0.008496 14 H -0.013926 15 H -0.013926 16 H -0.008496 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059018 2 C -0.118035 3 C 0.059018 4 C 0.059018 5 C -0.118035 6 C 0.059018 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.2335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0617 Tot= 0.0617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5744 YY= -42.4856 ZZ= -35.6098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3156 YY= -4.5957 ZZ= 2.2801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2067 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5462 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5209 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8846 YYYY= -435.8318 ZZZZ= -94.8945 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.3675 XXZZ= -70.2798 YYZZ= -78.9877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251848004559D+02 E-N=-9.925175719115D+02 KE= 2.321696621569D+02 Symmetry A1 KE= 7.471216403535D+01 Symmetry A2 KE= 3.981861372519D+01 Symmetry B1 KE= 4.133637091511D+01 Symmetry B2 KE= 7.630251348125D+01 Exact polarizability: 80.927 0.000 72.756 0.000 0.000 55.251 Approx polarizability: 140.066 0.000 124.788 0.000 0.000 81.701 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -531.1569 -7.9994 0.0003 0.0004 0.0008 15.0943 Low frequencies --- 16.8636 135.7531 262.0586 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -531.1569 135.6984 262.0586 Red. masses -- 9.1746 2.2427 6.7659 Frc consts -- 1.5250 0.0243 0.2738 IR Inten -- 0.3234 0.0000 0.2902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.13 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.13 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.13 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.13 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.4935 385.2860 402.0797 Red. masses -- 4.4918 2.0941 1.7247 Frc consts -- 0.3050 0.1832 0.1643 IR Inten -- 0.0000 6.3160 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.07 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.07 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 404.5004 437.6331 747.7126 Red. masses -- 2.0928 1.8398 1.4064 Frc consts -- 0.2018 0.2076 0.4633 IR Inten -- 0.1527 0.0629 0.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.12 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.12 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.6382 783.1779 831.5875 Red. masses -- 1.4507 1.1060 1.0973 Frc consts -- 0.5063 0.3997 0.4471 IR Inten -- 39.9818 1.8167 23.3997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.01 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.06 0.31 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.01 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.06 -0.31 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.01 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.06 0.31 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.06 -0.31 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.01 13 14 15 A2 A2 A1 Frequencies -- 864.9408 960.7013 981.9521 Red. masses -- 1.1896 1.0630 1.2370 Frc consts -- 0.5244 0.5781 0.7027 IR Inten -- 0.0000 0.0000 2.4289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.03 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.03 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.03 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.05 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.05 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.3844 1013.2150 1020.3217 Red. masses -- 1.0827 1.3887 1.2412 Frc consts -- 0.6244 0.8399 0.7613 IR Inten -- 0.0945 0.2723 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.2980 1040.6148 1080.1807 Red. masses -- 1.4363 1.4155 1.3448 Frc consts -- 0.9106 0.9031 0.9245 IR Inten -- 0.1785 42.5809 0.0329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.12 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.44 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.44 -0.09 0.00 -0.43 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.12 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.12 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.12 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.3898 1284.2175 1286.9342 Red. masses -- 1.3295 1.3797 2.1742 Frc consts -- 0.9160 1.3407 2.1216 IR Inten -- 7.3035 0.8627 0.2285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.17 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.05 0.43 0.04 0.07 11 1 0.17 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.05 -0.43 0.04 -0.07 13 1 0.17 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.05 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.05 -0.43 0.04 0.07 16 1 -0.17 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1294.1564 1304.6002 1447.3375 Red. masses -- 2.0202 1.2595 1.3217 Frc consts -- 1.9935 1.2630 1.6313 IR Inten -- 0.5656 0.0000 3.9966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.02 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.02 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.02 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.02 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1459.8809 1542.3621 1556.5814 Red. masses -- 1.1885 1.3405 1.2922 Frc consts -- 1.4924 1.8789 1.8446 IR Inten -- 0.0000 0.3406 5.5457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.15 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.15 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.15 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.15 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1574.8463 1638.7235 3134.8638 Red. masses -- 1.8762 3.4623 1.0844 Frc consts -- 2.7416 5.4781 6.2789 IR Inten -- 0.2057 0.0000 8.5549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.08 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.08 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.08 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.08 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.0748 3147.9490 3151.9268 Red. masses -- 1.0856 1.0582 1.0614 Frc consts -- 6.2989 6.1785 6.2129 IR Inten -- 33.2782 0.0000 10.6829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.4295 3163.0633 3226.3485 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1983 6.2459 6.8479 IR Inten -- 31.5008 5.3135 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.07 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.02 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.07 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.02 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.07 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.02 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.02 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.07 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.4430 3237.6611 3241.4501 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8467 6.8853 6.8983 IR Inten -- 1.1933 14.6651 48.3163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.10 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.11980 505.66590 790.80350 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21327 0.17129 0.10953 Rotational constants (GHZ): 4.44386 3.56904 2.28216 1 imaginary frequencies ignored. Zero-point vibrational energy 369554.7 (Joules/Mol) 88.32568 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.24 377.04 488.45 554.34 578.50 (Kelvin) 581.99 629.66 1075.79 1107.34 1126.82 1196.47 1244.46 1382.23 1412.81 1423.50 1457.79 1468.01 1492.44 1497.21 1554.14 1555.88 1847.70 1851.61 1862.00 1877.03 2082.39 2100.44 2219.11 2239.57 2265.85 2357.75 4510.36 4514.98 4529.19 4534.91 4542.83 4550.94 4641.99 4643.56 4658.27 4663.72 Zero-point correction= 0.140756 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.112005 Sum of electronic and zero-point Energies= -234.402336 Sum of electronic and thermal Energies= -234.396004 Sum of electronic and thermal Enthalpies= -234.395060 Sum of electronic and thermal Free Energies= -234.431087 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.513 75.825 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.210 Vibrational 90.521 18.551 11.486 Vibration 1 0.614 1.918 2.864 Vibration 2 0.669 1.742 1.648 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.018 Vibration 5 0.768 1.466 0.955 Vibration 6 0.770 1.460 0.946 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.303103D-51 -51.518410 -118.625522 Total V=0 0.167760D+14 13.224688 30.450970 Vib (Bot) 0.143775D-63 -63.842317 -147.002366 Vib (Bot) 1 0.150015D+01 0.176135 0.405566 Vib (Bot) 2 0.740424D+00 -0.130520 -0.300532 Vib (Bot) 3 0.547122D+00 -0.261916 -0.603083 Vib (Bot) 4 0.467535D+00 -0.330186 -0.760282 Vib (Bot) 5 0.442610D+00 -0.353978 -0.815065 Vib (Bot) 6 0.439177D+00 -0.357360 -0.822853 Vib (Bot) 7 0.395757D+00 -0.402571 -0.926955 Vib (V=0) 0.795758D+01 0.900781 2.074125 Vib (V=0) 1 0.208128D+01 0.318331 0.732984 Vib (V=0) 2 0.139344D+01 0.144087 0.331773 Vib (V=0) 3 0.124118D+01 0.093834 0.216060 Vib (V=0) 4 0.118454D+01 0.073548 0.169351 Vib (V=0) 5 0.116776D+01 0.067354 0.155088 Vib (V=0) 6 0.116549D+01 0.066508 0.153141 Vib (V=0) 7 0.113767D+01 0.056016 0.128983 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721290D+05 4.858110 11.186211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077327 -0.000136866 0.000026220 2 6 -0.000041896 0.000206110 -0.000074083 3 6 -0.000001123 -0.000150075 -0.000053624 4 6 0.000100590 -0.000117605 0.000038080 5 6 0.000002904 0.000220412 -0.000033691 6 6 0.000024387 -0.000104396 0.000117924 7 1 0.000043362 -0.000010204 0.000023422 8 1 -0.000025312 0.000050787 -0.000032559 9 1 0.000014854 0.000063609 0.000003654 10 1 0.000042579 0.000011994 -0.000013509 11 1 -0.000020584 -0.000030618 -0.000034231 12 1 0.000006828 0.000000581 -0.000045743 13 1 0.000024009 -0.000006849 0.000043699 14 1 -0.000044543 0.000009485 0.000008082 15 1 -0.000008791 0.000020898 0.000040315 16 1 -0.000039937 -0.000027263 -0.000013954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220412 RMS 0.000068965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173769 RMS 0.000044241 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03665 0.00234 0.00722 0.00820 0.01311 Eigenvalues --- 0.01481 0.02388 0.02474 0.02992 0.03104 Eigenvalues --- 0.03797 0.03892 0.04170 0.04846 0.05296 Eigenvalues --- 0.05330 0.05491 0.05492 0.05598 0.05863 Eigenvalues --- 0.06519 0.06974 0.07578 0.10568 0.10831 Eigenvalues --- 0.12079 0.13127 0.17829 0.34702 0.34946 Eigenvalues --- 0.35544 0.35681 0.35877 0.36080 0.36104 Eigenvalues --- 0.36148 0.36170 0.36390 0.37899 0.43295 Eigenvalues --- 0.43551 0.51507 Eigenvectors required to have negative eigenvalues: R6 R16 D28 D10 D23 1 0.57598 -0.57598 0.11770 -0.11770 0.11770 D4 D26 D7 D22 D3 1 -0.11770 0.11542 -0.11542 0.11542 -0.11542 Angle between quadratic step and forces= 44.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134817 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 4.98D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00006 0.00000 -0.00022 -0.00022 2.63281 R2 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R3 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R4 2.63304 -0.00006 0.00000 -0.00022 -0.00022 2.63281 R5 2.06201 -0.00005 0.00000 -0.00008 -0.00008 2.06192 R6 4.16802 0.00008 0.00000 0.00220 0.00220 4.17022 R7 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R8 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R9 2.63304 -0.00006 0.00000 -0.00022 -0.00022 2.63281 R10 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R11 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R12 2.63304 -0.00006 0.00000 -0.00022 -0.00022 2.63281 R13 2.06201 -0.00005 0.00000 -0.00008 -0.00008 2.06192 R14 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R15 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R16 4.16802 0.00008 0.00000 0.00220 0.00220 4.17022 A1 2.08981 0.00000 0.00000 -0.00022 -0.00022 2.08959 A2 2.07510 0.00002 0.00000 0.00079 0.00079 2.07589 A3 1.99719 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A4 2.13243 0.00017 0.00000 0.00159 0.00159 2.13401 A5 2.04534 -0.00009 0.00000 -0.00075 -0.00075 2.04460 A6 2.04534 -0.00009 0.00000 -0.00075 -0.00075 2.04460 A7 1.80624 -0.00002 0.00000 0.00008 0.00008 1.80632 A8 2.08981 0.00000 0.00000 -0.00022 -0.00022 2.08959 A9 2.07510 0.00002 0.00000 0.00079 0.00079 2.07589 A10 1.78014 0.00000 0.00000 -0.00072 -0.00072 1.77942 A11 1.57994 0.00000 0.00000 -0.00030 -0.00030 1.57964 A12 1.99719 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A13 1.80624 -0.00002 0.00000 0.00008 0.00008 1.80632 A14 1.57994 0.00000 0.00000 -0.00030 -0.00030 1.57964 A15 1.78014 0.00000 0.00000 -0.00072 -0.00072 1.77942 A16 2.07510 0.00002 0.00000 0.00079 0.00079 2.07589 A17 2.08981 0.00000 0.00000 -0.00022 -0.00022 2.08959 A18 1.99719 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A19 2.13243 0.00017 0.00000 0.00159 0.00159 2.13401 A20 2.04534 -0.00009 0.00000 -0.00075 -0.00075 2.04460 A21 2.04534 -0.00009 0.00000 -0.00075 -0.00075 2.04460 A22 2.07510 0.00002 0.00000 0.00079 0.00079 2.07589 A23 2.08981 0.00000 0.00000 -0.00022 -0.00022 2.08959 A24 1.99719 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A25 1.80624 -0.00002 0.00000 0.00008 0.00008 1.80632 A26 1.78014 0.00000 0.00000 -0.00072 -0.00072 1.77942 A27 1.57994 0.00000 0.00000 -0.00030 -0.00030 1.57964 A28 1.80624 -0.00002 0.00000 0.00008 0.00008 1.80632 A29 1.57994 0.00000 0.00000 -0.00030 -0.00030 1.57964 A30 1.78014 0.00000 0.00000 -0.00072 -0.00072 1.77942 D1 3.08548 -0.00007 0.00000 -0.00203 -0.00203 3.08345 D2 0.31983 -0.00003 0.00000 -0.00211 -0.00211 0.31772 D3 -0.59296 -0.00004 0.00000 -0.00102 -0.00102 -0.59398 D4 2.92457 -0.00001 0.00000 -0.00110 -0.00110 2.92347 D5 -1.12146 0.00005 0.00000 0.00107 0.00107 -1.12038 D6 -3.08548 0.00007 0.00000 0.00203 0.00203 -3.08345 D7 0.59296 0.00004 0.00000 0.00102 0.00102 0.59398 D8 1.64419 0.00002 0.00000 0.00116 0.00116 1.64535 D9 -0.31983 0.00003 0.00000 0.00211 0.00211 -0.31772 D10 -2.92457 0.00001 0.00000 0.00110 0.00110 -2.92347 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09338 0.00002 0.00000 0.00074 0.00074 2.09412 D13 -2.18029 0.00000 0.00000 0.00053 0.00053 -2.17976 D14 2.18029 0.00000 0.00000 -0.00053 -0.00053 2.17976 D15 -2.00952 0.00001 0.00000 0.00022 0.00022 -2.00930 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09338 -0.00002 0.00000 -0.00074 -0.00074 -2.09412 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.00952 -0.00001 0.00000 -0.00022 -0.00022 2.00930 D20 1.12146 -0.00005 0.00000 -0.00107 -0.00107 1.12038 D21 -1.64419 -0.00002 0.00000 -0.00116 -0.00116 -1.64535 D22 -0.59296 -0.00004 0.00000 -0.00102 -0.00102 -0.59398 D23 2.92457 -0.00001 0.00000 -0.00110 -0.00110 2.92347 D24 3.08548 -0.00007 0.00000 -0.00203 -0.00203 3.08345 D25 0.31983 -0.00003 0.00000 -0.00211 -0.00211 0.31772 D26 0.59296 0.00004 0.00000 0.00102 0.00102 0.59398 D27 -3.08548 0.00007 0.00000 0.00203 0.00203 -3.08345 D28 -2.92457 0.00001 0.00000 0.00110 0.00110 -2.92347 D29 -0.31983 0.00003 0.00000 0.00211 0.00211 -0.31772 D30 1.12146 -0.00005 0.00000 -0.00107 -0.00107 1.12038 D31 -1.64419 -0.00002 0.00000 -0.00116 -0.00116 -1.64535 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09338 -0.00002 0.00000 -0.00074 -0.00074 -2.09412 D34 2.18029 0.00000 0.00000 -0.00053 -0.00053 2.17976 D35 -2.18029 0.00000 0.00000 0.00053 0.00053 -2.17976 D36 2.00952 -0.00001 0.00000 -0.00022 -0.00022 2.00930 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09338 0.00002 0.00000 0.00074 0.00074 2.09412 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.00952 0.00001 0.00000 0.00022 0.00022 -2.00930 D41 -1.12146 0.00005 0.00000 0.00107 0.00107 -1.12038 D42 1.64419 0.00002 0.00000 0.00116 0.00116 1.64535 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.001348 0.001200 NO Predicted change in Energy=-1.322334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\07-Nov-2011 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\Title Card Required\\0,1\C,0.9861802833,-0.7171790797,-2.546981960 9\C,-0.0327575593,-1.2170170761,-1.7386924426\C,-0.6861000564,-0.42731 57597,-0.7948070112\C,0.9078392511,0.0815241967,0.6422751294\C,2.03095 56137,-0.5582092307,0.1219338249\C,2.5801195908,-0.2083391234,-1.10989 98203\H,1.5046754575,-1.3814583165,-3.2335663727\H,-0.0718934927,-2.29 82602456,-1.5971731937\H,2.2599585738,-1.5538532922,0.5052048226\H,2.5 452248404,0.8314811369,-1.4241275041\H,3.4251113115,-0.7683894929,-1.5 02117719\H,0.9369272723,0.3180575326,-2.8741549305\H,-1.4393163395,-0. 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 7 17:53:55 2011.