Entering Link 1 = C:\G09W\l1.exe PID= 4460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2010 ****************************************** %chk=C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussia n\Transition\QST2Numbmoddihed.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- 1,5Hanti -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08966 -2.18945 1.58489 C -0.3297 -1.11522 1.55876 C -0.51146 0.04556 0.61199 C 0.57628 -0.29393 -0.4428 C 1.12515 -1.56929 0.14798 C 0.80688 -2.78138 -0.2542 H -0.90871 -2.99509 2.27071 H 0.50164 -1.03349 2.23844 H 1.81247 -1.44262 0.96732 H 0.12505 -2.9476 -1.06805 H 1.21616 -3.65828 0.2102 H -1.92779 -2.30689 0.9226 H -0.31689 1.00465 1.08182 H -1.50585 0.08516 0.18032 H 0.15915 -0.43451 -1.43425 H 1.32084 0.4935 -0.5063 ------------ QST2OPt+freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51146 -0.04556 -0.61199 C 0.3297 1.11522 -1.55876 C 1.08966 2.18945 -1.58489 C -0.80688 2.78138 0.2542 C -1.12515 1.56929 -0.14798 C -0.57628 0.29393 0.4428 H 0.31689 -1.00465 -1.08182 H -0.50164 1.03349 -2.23844 H -1.81247 1.44262 -0.96732 H -0.15915 0.43451 1.43425 H -1.32084 -0.4935 0.5063 H 1.50585 -0.08516 -0.18032 H 0.90871 2.99509 -2.27071 H 1.92779 2.30689 -0.9226 H -0.12505 2.9476 1.06805 H -1.21616 3.65828 -0.2102 Iteration 1 RMS(Cart)= 0.06575057 RMS(Int)= 0.13681337 Iteration 2 RMS(Cart)= 0.04337558 RMS(Int)= 0.08619950 Iteration 3 RMS(Cart)= 0.05332500 RMS(Int)= 0.04778625 Iteration 4 RMS(Cart)= 0.04636038 RMS(Int)= 0.01907740 Iteration 5 RMS(Cart)= 0.01479216 RMS(Int)= 0.01561181 Iteration 6 RMS(Cart)= 0.00011609 RMS(Int)= 0.01561160 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.01561160 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.01561160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.13 1.5528 2.7073 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.13 2.7073 1.5528 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.4978 121.8674 112.7375 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.8391 121.8227 112.8417 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.0311 116.3096 107.7151 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7958 124.8058 124.8058 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.5983 119.6796 115.5066 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.5983 115.5066 119.6796 estimate D2E/DX2 ! ! A7 A(2,3,4) 88.0484 100.0 76.141 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.4978 112.7375 121.8674 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.8391 112.8417 121.8227 estimate D2E/DX2 ! ! A10 A(4,3,13) 104.4882 111.1992 98.7329 estimate D2E/DX2 ! ! A11 A(4,3,14) 103.6868 112.3225 95.9584 estimate D2E/DX2 ! ! A12 A(13,3,14) 114.0311 107.7151 116.3096 estimate D2E/DX2 ! ! A13 A(3,4,5) 88.0484 100.0 76.141 estimate D2E/DX2 ! ! A14 A(3,4,15) 103.6868 112.3225 95.9584 estimate D2E/DX2 ! ! A15 A(3,4,16) 104.4882 111.1992 98.7329 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.8391 112.8417 121.8227 estimate D2E/DX2 ! ! A17 A(5,4,16) 119.4978 112.7375 121.8674 estimate D2E/DX2 ! ! A18 A(15,4,16) 114.0311 107.7151 116.3096 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7958 124.8058 124.8058 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.5983 115.5066 119.6796 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.5983 119.6796 115.5066 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.8391 121.8227 112.8417 estimate D2E/DX2 ! ! A23 A(5,6,11) 119.4978 121.8674 112.7375 estimate D2E/DX2 ! ! A24 A(10,6,11) 114.0311 116.3096 107.7151 estimate D2E/DX2 ! ! A25 A(2,1,6) 88.0484 76.141 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 104.4882 98.7329 111.1992 estimate D2E/DX2 ! ! A27 A(6,1,12) 103.6868 95.9584 112.3225 estimate D2E/DX2 ! ! A28 A(1,6,5) 88.0484 76.141 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 103.6868 95.9584 112.3225 estimate D2E/DX2 ! ! A30 A(1,6,11) 104.4882 98.7329 111.1992 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -160.6983 179.1082 -141.8341 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 20.3316 0.1898 39.2071 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -10.9414 -1.092 -19.5228 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 170.0884 179.9897 161.5184 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -93.7368 -100.0 -87.3452 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 160.6983 141.8341 -179.1082 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 10.9414 19.5228 1.092 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 85.2334 78.9588 91.5731 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -20.3316 -39.2071 -0.1898 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -170.0884 -161.5184 -179.9897 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 120.2721 119.9011 121.3527 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -120.0035 -119.2978 -120.8149 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 120.0035 119.2978 120.8149 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -119.7244 -120.8011 -117.8324 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -120.2721 -119.9011 -121.3527 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 119.7244 120.8011 117.8324 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 93.7368 100.0 87.3452 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -85.2334 -78.9588 -91.5731 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -10.9414 -19.5228 -1.092 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 170.0884 161.5184 179.9897 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -160.6983 -141.8341 179.1082 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 20.3316 39.2071 0.1898 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 10.9414 1.092 19.5228 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 160.6983 -179.1082 141.8341 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -170.0884 -179.9897 -161.5184 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -20.3316 -0.1898 -39.2071 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 93.7368 87.3452 100.0 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -85.2334 -91.5731 -78.9588 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -120.2721 -121.3527 -119.9011 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 120.0035 120.8149 119.2978 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -120.0035 -120.8149 -119.2978 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 119.7244 117.8324 120.8011 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 120.2721 121.3527 119.9011 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -119.7244 -117.8324 -120.8011 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -93.7368 -87.3452 -100.0 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 85.2334 91.5731 78.9588 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919345 -2.320408 1.377779 2 6 0 -0.308829 -1.055707 1.529497 3 6 0 -0.689523 0.112031 0.831875 4 6 0 0.802619 -0.353682 -0.615067 5 6 0 1.115917 -1.500385 0.147909 6 6 0 0.572797 -2.786121 -0.069163 7 1 0 -0.792533 -3.067496 2.146567 8 1 0 0.517683 -0.979795 2.215704 9 1 0 1.807576 -1.382383 0.964885 10 1 0 0.005608 -2.985310 -0.966040 11 1 0 1.077982 -3.651303 0.332714 12 1 0 -1.844467 -2.407883 0.827992 13 1 0 -0.400800 1.078618 1.216069 14 1 0 -1.605459 0.121782 0.260268 15 1 0 0.244616 -0.455646 -1.533764 16 1 0 1.469715 0.494811 -0.597784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412521 0.000000 3 C 2.503516 1.412521 0.000000 4 C 3.287036 2.515414 2.130027 0.000000 5 C 2.515414 2.033821 2.515414 1.412521 0.000000 6 C 2.130027 2.515414 3.287036 2.503516 1.412521 7 H 1.079470 2.159176 3.442153 4.187591 3.176893 8 H 2.136449 1.076924 2.136449 2.913155 2.214650 9 H 2.913155 2.214650 2.913155 2.136449 1.076924 10 H 2.605977 3.170164 3.648181 2.771980 2.163024 11 H 2.617777 3.176893 4.187591 3.442153 2.159176 12 H 1.079708 2.163024 2.771980 3.648181 3.170164 13 H 3.442153 2.159176 1.079470 2.617777 3.176893 14 H 2.771980 2.163024 1.079708 2.605977 3.170164 15 H 3.648181 3.170164 2.605977 1.079708 2.163024 16 H 4.187591 3.176893 2.617777 1.079470 2.159176 6 7 8 9 10 6 C 0.000000 7 H 2.617777 0.000000 8 H 2.913155 2.465754 0.000000 9 H 2.136449 3.316104 1.841318 0.000000 10 H 1.079708 3.214359 3.795762 3.089488 0.000000 11 H 1.079470 2.670153 3.316104 2.465754 1.811158 12 H 2.605977 1.811158 3.089488 3.795762 2.640976 13 H 4.187591 4.267264 2.465754 3.316104 4.630580 14 H 3.648181 3.793477 3.089488 3.795762 3.708556 15 H 2.771980 4.630580 3.795762 3.089488 2.603582 16 H 3.442153 5.033812 3.316104 2.465754 3.793477 11 12 13 14 15 11 H 0.000000 12 H 3.214359 0.000000 13 H 5.033812 3.793477 0.000000 14 H 4.630580 2.603582 1.811158 0.000000 15 H 3.793477 3.708556 3.214359 2.640976 0.000000 16 H 4.267264 4.630580 2.670153 3.214359 1.811158 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 -1.251758 1.065013 -0.202937 2 6 0 0.000000 1.016910 0.449753 3 6 0 1.251758 1.065013 -0.202937 4 6 0 1.251758 -1.065013 -0.202937 5 6 0 0.000000 -1.016910 0.449753 6 6 0 -1.251758 -1.065013 -0.202937 7 1 0 -2.133632 1.335077 0.357973 8 1 0 0.000000 0.920659 1.522368 9 1 0 0.000000 -0.920659 1.522368 10 1 0 -1.301791 -1.320488 -1.250791 11 1 0 -2.133632 -1.335077 0.357973 12 1 0 -1.301791 1.320488 -1.250791 13 1 0 2.133632 1.335077 0.357973 14 1 0 1.301791 1.320488 -1.250791 15 1 0 1.301791 -1.320488 -1.250791 16 1 0 2.133632 -1.335077 0.357973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4523186 4.2569737 2.5839901 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9856685099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (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=4687369. SCF Done: E(RHF) = -231.482173830 A.U. after 11 cycles Convg = 0.3306D-08 -V/T = 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16852 -11.16797 -11.16768 -11.16744 -11.16345 Alpha occ. eigenvalues -- -11.16225 -1.11183 -1.00860 -0.94556 -0.86966 Alpha occ. eigenvalues -- -0.79851 -0.71540 -0.66647 -0.61044 -0.60932 Alpha occ. eigenvalues -- -0.56245 -0.54391 -0.52751 -0.51001 -0.50110 Alpha occ. eigenvalues -- -0.46801 -0.30774 -0.22084 Alpha virt. eigenvalues -- 0.10370 0.16479 0.24693 0.28914 0.30961 Alpha virt. eigenvalues -- 0.32571 0.34435 0.34973 0.35562 0.37464 Alpha virt. eigenvalues -- 0.39343 0.40814 0.45260 0.48483 0.53823 Alpha virt. eigenvalues -- 0.57953 0.62913 0.82339 0.86769 0.93645 Alpha virt. eigenvalues -- 0.98143 0.99336 0.99919 1.01251 1.01878 Alpha virt. eigenvalues -- 1.06696 1.09539 1.14532 1.19314 1.25920 Alpha virt. eigenvalues -- 1.27401 1.27578 1.28609 1.30638 1.32264 Alpha virt. eigenvalues -- 1.35548 1.35995 1.37851 1.37948 1.38922 Alpha virt. eigenvalues -- 1.44636 1.46905 1.50884 1.66832 1.84861 Alpha virt. eigenvalues -- 1.86896 1.94145 2.09067 2.21056 2.61493 Alpha virt. eigenvalues -- 3.22472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360585 0.482807 -0.078333 -0.009497 -0.094142 0.000083 2 C 0.482807 5.854872 0.482807 -0.094142 -0.529327 -0.094142 3 C -0.078333 0.482807 5.360585 0.000083 -0.094142 -0.009497 4 C -0.009497 -0.094142 0.000083 5.360585 0.482807 -0.078333 5 C -0.094142 -0.529327 -0.094142 0.482807 5.854872 0.482807 6 C 0.000083 -0.094142 -0.009497 -0.078333 0.482807 5.360585 7 H 0.394192 -0.048047 0.002233 -0.000002 0.000688 -0.006227 8 H -0.042448 0.412485 -0.042448 0.001008 -0.013179 0.001008 9 H 0.001008 -0.013179 0.001008 -0.042448 0.412485 -0.042448 10 H -0.006669 0.001228 0.000331 0.000378 -0.051102 0.396830 11 H -0.006227 0.000688 -0.000002 0.002233 -0.048047 0.394192 12 H 0.396830 -0.051102 0.000378 0.000331 0.001228 -0.006669 13 H 0.002233 -0.048047 0.394192 -0.006227 0.000688 -0.000002 14 H 0.000378 -0.051102 0.396830 -0.006669 0.001228 0.000331 15 H 0.000331 0.001228 -0.006669 0.396830 -0.051102 0.000378 16 H -0.000002 0.000688 -0.006227 0.394192 -0.048047 0.002233 7 8 9 10 11 12 1 C 0.394192 -0.042448 0.001008 -0.006669 -0.006227 0.396830 2 C -0.048047 0.412485 -0.013179 0.001228 0.000688 -0.051102 3 C 0.002233 -0.042448 0.001008 0.000331 -0.000002 0.000378 4 C -0.000002 0.001008 -0.042448 0.000378 0.002233 0.000331 5 C 0.000688 -0.013179 0.412485 -0.051102 -0.048047 0.001228 6 C -0.006227 0.001008 -0.042448 0.396830 0.394192 -0.006669 7 H 0.461392 -0.001250 0.000043 0.000081 -0.000603 -0.023643 8 H -0.001250 0.451758 -0.004874 -0.000004 0.000043 0.001900 9 H 0.000043 -0.004874 0.451758 0.001900 -0.001250 -0.000004 10 H 0.000081 -0.000004 0.001900 0.463691 -0.023643 -0.000414 11 H -0.000603 0.000043 -0.001250 -0.023643 0.461392 0.000081 12 H -0.023643 0.001900 -0.000004 -0.000414 0.000081 0.463691 13 H -0.000049 -0.001250 0.000043 0.000000 -0.000001 0.000000 14 H 0.000000 0.001900 -0.000004 -0.000017 0.000000 0.001274 15 H 0.000000 -0.000004 0.001900 0.001274 0.000000 -0.000017 16 H -0.000001 0.000043 -0.001250 0.000000 -0.000049 0.000000 13 14 15 16 1 C 0.002233 0.000378 0.000331 -0.000002 2 C -0.048047 -0.051102 0.001228 0.000688 3 C 0.394192 0.396830 -0.006669 -0.006227 4 C -0.006227 -0.006669 0.396830 0.394192 5 C 0.000688 0.001228 -0.051102 -0.048047 6 C -0.000002 0.000331 0.000378 0.002233 7 H -0.000049 0.000000 0.000000 -0.000001 8 H -0.001250 0.001900 -0.000004 0.000043 9 H 0.000043 -0.000004 0.001900 -0.001250 10 H 0.000000 -0.000017 0.001274 0.000000 11 H -0.000001 0.000000 0.000000 -0.000049 12 H 0.000000 0.001274 -0.000017 0.000000 13 H 0.461392 -0.023643 0.000081 -0.000603 14 H -0.023643 0.463691 -0.000414 0.000081 15 H 0.000081 -0.000414 0.463691 -0.023643 16 H -0.000603 0.000081 -0.023643 0.461392 Mulliken atomic charges: 1 1 C -0.401127 2 C -0.307719 3 C -0.401127 4 C -0.401127 5 C -0.307719 6 C -0.401127 7 H 0.221193 8 H 0.235314 9 H 0.235314 10 H 0.216137 11 H 0.221193 12 H 0.216137 13 H 0.221193 14 H 0.216137 15 H 0.216137 16 H 0.221193 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036203 2 C -0.072405 3 C 0.036203 4 C 0.036203 5 C -0.072405 6 C 0.036203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 561.3877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1059 Tot= 0.1059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0652 YY= -45.0309 ZZ= -35.9021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9342 YY= -6.0315 ZZ= 3.0973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4039 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8211 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1276 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.9752 YYYY= -369.2054 ZZZZ= -92.0575 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.9097 XXZZ= -71.5260 YYZZ= -67.7362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.329856685099D+02 E-N=-1.004219919728D+03 KE= 2.312335751241D+02 Symmetry A1 KE= 7.416992201812D+01 Symmetry A2 KE= 3.966952684083D+01 Symmetry B1 KE= 4.085414972125D+01 Symmetry B2 KE= 7.653997654386D+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 0.002505770 0.045723441 0.016822565 2 6 -0.151342593 0.035343713 0.093770384 3 6 -0.005019429 -0.033923485 0.034697451 4 6 0.022538425 -0.042524573 0.007974382 5 6 0.097268939 -0.042250483 -0.147310195 6 6 0.030063624 0.037122354 -0.009900505 7 1 0.009673163 0.000550697 -0.007408424 8 1 -0.010030794 0.001176613 0.001019861 9 1 0.001145272 -0.002311551 -0.009817660 10 1 -0.001350330 0.005256028 0.004742250 11 1 -0.006703058 0.005661883 0.008471728 12 1 0.006098475 0.002931180 -0.002480915 13 1 0.009115297 -0.005353770 -0.006083304 14 1 0.005373483 -0.004742155 -0.000758815 15 1 -0.002075321 -0.002417307 0.006464350 16 1 -0.007260924 -0.000242585 0.009796848 ------------------------------------------------------------------- Cartesian Forces: Max 0.151342593 RMS 0.039901388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095375772 RMS 0.026012840 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. LST/QST climbing along tangent vector Eigenvalues --- 0.00771 0.01832 0.01923 0.01924 0.03328 Eigenvalues --- 0.03503 0.04427 0.05552 0.05703 0.05895 Eigenvalues --- 0.05923 0.06633 0.06822 0.07212 0.07411 Eigenvalues --- 0.07655 0.07725 0.08040 0.08072 0.08128 Eigenvalues --- 0.08614 0.09909 0.10677 0.12713 0.15985 Eigenvalues --- 0.15997 0.18025 0.21999 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38230 0.40969 Eigenvalues --- 0.42401 0.436071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D19 1 0.21983 0.21983 0.21581 0.21581 0.21581 D40 D37 D16 D33 D12 1 0.21581 0.21179 0.21179 0.19736 0.19736 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08963 0.08963 0.00000 0.07725 2 R2 0.00566 0.00566 0.00000 0.01832 3 R3 0.00471 0.00471 -0.00384 0.01923 4 R4 -0.08963 -0.08963 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03328 6 R6 0.53707 0.53707 -0.05773 0.03503 7 R7 -0.00566 -0.00566 0.00000 0.04427 8 R8 -0.00471 -0.00471 0.00000 0.05552 9 R9 -0.08963 -0.08963 0.00000 0.05703 10 R10 -0.00471 -0.00471 0.00000 0.05895 11 R11 -0.00566 -0.00566 -0.01264 0.05923 12 R12 0.08963 0.08963 0.00000 0.06633 13 R13 0.00000 0.00000 0.06744 0.06822 14 R14 0.00471 0.00471 0.00000 0.07212 15 R15 0.00566 0.00566 -0.01139 0.07411 16 R16 -0.53707 -0.53707 0.00000 0.07655 17 A1 -0.03893 -0.03893 0.00000 0.00771 18 A2 -0.03838 -0.03838 -0.01629 0.08040 19 A3 -0.03568 -0.03568 0.00000 0.08072 20 A4 0.00000 0.00000 0.00000 0.08128 21 A5 -0.01790 -0.01790 0.00000 0.08614 22 A6 0.01790 0.01790 0.00000 0.09909 23 A7 -0.10180 -0.10180 -0.05644 0.10677 24 A8 0.03893 0.03893 0.00000 0.12713 25 A9 0.03838 0.03838 0.00000 0.15985 26 A10 -0.05284 -0.05284 0.00000 0.15997 27 A11 -0.06777 -0.06777 0.00000 0.18025 28 A12 0.03568 0.03568 0.00759 0.21999 29 A13 -0.10180 -0.10180 0.00000 0.36026 30 A14 -0.06777 -0.06777 -0.00318 0.36030 31 A15 -0.05284 -0.05284 -0.00261 0.36030 32 A16 0.03838 0.03838 -0.00082 0.36030 33 A17 0.03893 0.03893 0.00000 0.36054 34 A18 0.03568 0.03568 -0.00347 0.36058 35 A19 0.00000 0.00000 -0.00289 0.36058 36 A20 0.01790 0.01790 -0.00015 0.36058 37 A21 -0.01790 -0.01790 -0.00422 0.36369 38 A22 -0.03838 -0.03838 -0.00254 0.36369 39 A23 -0.03893 -0.03893 0.00000 0.38230 40 A24 -0.03568 -0.03568 0.00000 0.40969 41 A25 0.10180 0.10180 0.00000 0.42401 42 A26 0.05284 0.05284 -0.05595 0.43607 43 A27 0.06777 0.06777 0.000001000.00000 44 A28 0.10180 0.10180 0.000001000.00000 45 A29 0.06777 0.06777 0.000001000.00000 46 A30 0.05284 0.05284 0.000001000.00000 47 D1 0.16822 0.16822 0.000001000.00000 48 D2 0.16805 0.16805 0.000001000.00000 49 D3 -0.08044 -0.08044 0.000001000.00000 50 D4 -0.08061 -0.08061 0.000001000.00000 51 D5 0.05311 0.05311 0.000001000.00000 52 D6 0.16822 0.16822 0.000001000.00000 53 D7 -0.08044 -0.08044 0.000001000.00000 54 D8 0.05295 0.05295 0.000001000.00000 55 D9 0.16805 0.16805 0.000001000.00000 56 D10 -0.08061 -0.08061 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00605 0.00605 0.000001000.00000 59 D13 -0.00625 -0.00625 0.000001000.00000 60 D14 0.00625 0.00625 0.000001000.00000 61 D15 0.01231 0.01231 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00605 -0.00605 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01231 -0.01231 0.000001000.00000 66 D20 -0.05311 -0.05311 0.000001000.00000 67 D21 -0.05295 -0.05295 0.000001000.00000 68 D22 0.08044 0.08044 0.000001000.00000 69 D23 0.08061 0.08061 0.000001000.00000 70 D24 -0.16822 -0.16822 0.000001000.00000 71 D25 -0.16805 -0.16805 0.000001000.00000 72 D26 0.08044 0.08044 0.000001000.00000 73 D27 -0.16822 -0.16822 0.000001000.00000 74 D28 0.08061 0.08061 0.000001000.00000 75 D29 -0.16805 -0.16805 0.000001000.00000 76 D30 0.05311 0.05311 0.000001000.00000 77 D31 0.05295 0.05295 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00605 0.00605 0.000001000.00000 80 D34 -0.00625 -0.00625 0.000001000.00000 81 D35 0.00625 0.00625 0.000001000.00000 82 D36 0.01231 0.01231 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00605 -0.00605 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01231 -0.01231 0.000001000.00000 87 D41 -0.05311 -0.05311 0.000001000.00000 88 D42 -0.05295 -0.05295 0.000001000.00000 RFO step: Lambda0=7.725284551D-02 Lambda=-8.43988754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.04821296 RMS(Int)= 0.00075694 Iteration 2 RMS(Cart)= 0.00109253 RMS(Int)= 0.00017964 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00017963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017963 ClnCor: largest displacement from symmetrization is 1.47D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66928 -0.05595 0.00000 -0.02171 -0.02170 2.64758 R2 2.03990 -0.00452 0.00000 -0.00205 -0.00205 2.03785 R3 2.04035 -0.00420 0.00000 -0.00191 -0.00191 2.03844 R4 2.66928 -0.05595 0.00000 -0.02167 -0.02170 2.64758 R5 2.03509 -0.00697 0.00000 -0.00314 -0.00314 2.03196 R6 4.02517 0.09538 0.00000 0.12595 0.12624 4.15141 R7 2.03990 -0.00452 0.00000 -0.00205 -0.00205 2.03785 R8 2.04035 -0.00420 0.00000 -0.00190 -0.00191 2.03844 R9 2.66928 -0.05595 0.00000 -0.02167 -0.02170 2.64758 R10 2.04035 -0.00420 0.00000 -0.00190 -0.00191 2.03844 R11 2.03990 -0.00452 0.00000 -0.00205 -0.00205 2.03785 R12 2.66928 -0.05595 0.00000 -0.02171 -0.02170 2.64758 R13 2.03509 -0.00697 0.00000 -0.00314 -0.00314 2.03196 R14 2.04035 -0.00420 0.00000 -0.00191 -0.00191 2.03844 R15 2.03990 -0.00452 0.00000 -0.00205 -0.00205 2.03785 R16 4.02517 0.09538 0.00000 0.12624 0.12624 4.15141 A1 2.08563 -0.00398 0.00000 -0.00339 -0.00368 2.08195 A2 2.09159 -0.00507 0.00000 -0.00667 -0.00631 2.08528 A3 1.99022 0.00783 0.00000 0.00551 0.00539 1.99561 A4 2.17810 0.00632 0.00000 0.00260 0.00219 2.18029 A5 2.05248 -0.00342 0.00000 -0.00170 -0.00211 2.05037 A6 2.05248 -0.00342 0.00000 -0.00171 -0.00211 2.05037 A7 1.53673 0.02806 0.00000 0.03844 0.03836 1.57510 A8 2.08563 -0.00398 0.00000 -0.00341 -0.00368 2.08195 A9 2.09159 -0.00507 0.00000 -0.00669 -0.00631 2.08528 A10 1.82366 0.00716 0.00000 0.00329 0.00322 1.82688 A11 1.80968 -0.03411 0.00000 -0.03380 -0.03381 1.77587 A12 1.99022 0.00783 0.00000 0.00549 0.00539 1.99561 A13 1.53673 0.02806 0.00000 0.03844 0.03836 1.57510 A14 1.80968 -0.03411 0.00000 -0.03380 -0.03381 1.77587 A15 1.82366 0.00716 0.00000 0.00329 0.00322 1.82688 A16 2.09159 -0.00507 0.00000 -0.00669 -0.00631 2.08528 A17 2.08563 -0.00398 0.00000 -0.00341 -0.00368 2.08195 A18 1.99022 0.00783 0.00000 0.00549 0.00539 1.99561 A19 2.17810 0.00632 0.00000 0.00260 0.00219 2.18029 A20 2.05248 -0.00342 0.00000 -0.00171 -0.00211 2.05037 A21 2.05248 -0.00342 0.00000 -0.00170 -0.00211 2.05037 A22 2.09159 -0.00507 0.00000 -0.00667 -0.00631 2.08528 A23 2.08563 -0.00398 0.00000 -0.00339 -0.00368 2.08195 A24 1.99022 0.00783 0.00000 0.00551 0.00539 1.99561 A25 1.53673 0.02806 0.00000 0.03839 0.03836 1.57510 A26 1.82366 0.00716 0.00000 0.00326 0.00322 1.82688 A27 1.80968 -0.03411 0.00000 -0.03384 -0.03381 1.77587 A28 1.53673 0.02806 0.00000 0.03839 0.03836 1.57510 A29 1.80968 -0.03411 0.00000 -0.03384 -0.03381 1.77587 A30 1.82366 0.00716 0.00000 0.00326 0.00322 1.82688 D1 -2.80471 -0.02934 0.00000 -0.04799 -0.04794 -2.85265 D2 0.35485 0.00586 0.00000 0.00683 0.00681 0.36166 D3 -0.19096 -0.02963 0.00000 -0.05597 -0.05589 -0.24686 D4 2.96860 0.00558 0.00000 -0.00115 -0.00114 2.96746 D5 -1.63602 0.05334 0.00000 0.07349 0.07347 -1.56255 D6 2.80471 0.02934 0.00000 0.04790 0.04794 2.85265 D7 0.19096 0.02963 0.00000 0.05601 0.05589 0.24686 D8 1.48760 0.01813 0.00000 0.01868 0.01871 1.50632 D9 -0.35485 -0.00586 0.00000 -0.00692 -0.00681 -0.36166 D10 -2.96860 -0.00558 0.00000 0.00120 0.00114 -2.96746 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09914 -0.00139 0.00000 -0.00032 -0.00068 2.09846 D13 -2.09446 -0.00447 0.00000 -0.00753 -0.00781 -2.10227 D14 2.09446 0.00447 0.00000 0.00753 0.00781 2.10227 D15 -2.08959 0.00307 0.00000 0.00721 0.00713 -2.08246 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09914 0.00139 0.00000 0.00032 0.00068 -2.09846 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08959 -0.00307 0.00000 -0.00721 -0.00713 2.08246 D20 1.63602 -0.05334 0.00000 -0.07349 -0.07347 1.56255 D21 -1.48760 -0.01813 0.00000 -0.01868 -0.01871 -1.50632 D22 -0.19096 -0.02963 0.00000 -0.05601 -0.05589 -0.24686 D23 2.96860 0.00558 0.00000 -0.00120 -0.00114 2.96746 D24 -2.80471 -0.02934 0.00000 -0.04790 -0.04794 -2.85265 D25 0.35485 0.00586 0.00000 0.00692 0.00681 0.36166 D26 0.19096 0.02963 0.00000 0.05597 0.05589 0.24686 D27 2.80471 0.02934 0.00000 0.04799 0.04794 2.85265 D28 -2.96860 -0.00558 0.00000 0.00115 0.00114 -2.96746 D29 -0.35485 -0.00586 0.00000 -0.00683 -0.00681 -0.36166 D30 1.63602 -0.05334 0.00000 -0.07352 -0.07347 1.56255 D31 -1.48760 -0.01813 0.00000 -0.01871 -0.01871 -1.50632 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09914 0.00139 0.00000 0.00032 0.00068 -2.09846 D34 2.09446 0.00447 0.00000 0.00754 0.00781 2.10227 D35 -2.09446 -0.00447 0.00000 -0.00754 -0.00781 -2.10227 D36 2.08959 -0.00307 0.00000 -0.00722 -0.00713 2.08246 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09914 -0.00139 0.00000 -0.00032 -0.00068 2.09846 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08959 0.00307 0.00000 0.00722 0.00713 -2.08246 D41 -1.63602 0.05334 0.00000 0.07352 0.07347 -1.56255 D42 1.48760 0.01813 0.00000 0.01871 0.01871 1.50632 Item Value Threshold Converged? Maximum Force 0.095376 0.000450 NO RMS Force 0.026013 0.000300 NO Maximum Displacement 0.165993 0.001800 NO RMS Displacement 0.048175 0.001200 NO Predicted change in Energy=-6.504643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938434 -2.303468 1.401810 2 6 0 -0.370200 -1.036577 1.588902 3 6 0 -0.710351 0.110575 0.860034 4 6 0 0.828588 -0.369744 -0.632286 5 6 0 1.177180 -1.519530 0.088396 6 6 0 0.600504 -2.783786 -0.090511 7 1 0 -0.819646 -3.053244 2.167733 8 1 0 0.431167 -0.952501 2.300897 9 1 0 1.895416 -1.409508 0.881002 10 1 0 0.003258 -2.975411 -0.968103 11 1 0 1.101990 -3.653007 0.304307 12 1 0 -1.843441 -2.399037 0.822656 13 1 0 -0.429150 1.079767 1.240175 14 1 0 -1.606242 0.111482 0.259229 15 1 0 0.240456 -0.464892 -1.531530 16 1 0 1.492485 0.480005 -0.623250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401038 0.000000 3 C 2.484581 1.401038 0.000000 4 C 3.316505 2.610639 2.196829 0.000000 5 C 2.610639 2.208879 2.610639 1.401038 0.000000 6 C 2.196829 2.610639 3.316505 2.484581 1.401038 7 H 1.078385 2.145692 3.425167 4.214019 3.265461 8 H 2.123506 1.075264 2.123506 3.016805 2.402752 9 H 3.016805 2.402752 3.016805 2.123506 1.075264 10 H 2.637191 3.230607 3.657134 2.753805 2.147992 11 H 2.681250 3.265461 4.214019 3.425167 2.145692 12 H 1.078698 2.147992 2.753805 3.657134 3.230607 13 H 3.425167 2.145692 1.078385 2.681250 3.265461 14 H 2.753805 2.147992 1.078698 2.637191 3.230607 15 H 3.657134 3.230607 2.637191 1.078698 2.147992 16 H 4.214019 3.265461 2.681250 1.078385 2.145692 6 7 8 9 10 6 C 0.000000 7 H 2.681250 0.000000 8 H 3.016805 2.448548 0.000000 9 H 2.123506 3.424778 2.090211 0.000000 10 H 1.078698 3.242945 3.868026 3.074330 0.000000 11 H 1.078385 2.743129 3.424778 2.448548 1.812561 12 H 2.637191 1.812561 3.074330 3.868026 2.636156 13 H 4.214019 4.253778 2.448548 3.424778 4.637664 14 H 3.657134 3.778441 3.074330 3.868026 3.691306 15 H 2.753805 4.637664 3.868026 3.074330 2.583877 16 H 3.425167 5.061559 3.424778 2.448548 3.778441 11 12 13 14 15 11 H 0.000000 12 H 3.242945 0.000000 13 H 5.061559 3.778441 0.000000 14 H 4.637664 2.583877 1.812561 0.000000 15 H 3.778441 3.691306 3.242945 2.636156 0.000000 16 H 4.253778 4.637664 2.743129 3.242945 1.812561 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 -1.242291 1.098415 -0.200174 2 6 0 0.000000 1.104439 0.447579 3 6 0 1.242291 1.098415 -0.200174 4 6 0 1.242291 -1.098415 -0.200174 5 6 0 0.000000 -1.104439 0.447579 6 6 0 -1.242291 -1.098415 -0.200174 7 1 0 -2.126889 1.371564 0.352807 8 1 0 0.000000 1.045105 1.521205 9 1 0 0.000000 -1.045105 1.521205 10 1 0 -1.291938 -1.318078 -1.255102 11 1 0 -2.126889 -1.371564 0.352807 12 1 0 -1.291938 1.318078 -1.255102 13 1 0 2.126889 1.371564 0.352807 14 1 0 1.291938 1.318078 -1.255102 15 1 0 1.291938 -1.318078 -1.255102 16 1 0 2.126889 -1.371564 0.352807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3089261 4.1349798 2.4893173 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4202079904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.535763636 A.U. after 11 cycles Convg = 0.2041D-08 -V/T = 2.0017 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 0.006404975 0.033329148 0.008482406 2 6 -0.101885860 0.022114909 0.055646403 3 6 0.000691138 -0.027146266 0.022054695 4 6 0.012687576 -0.030890477 0.010421654 5 6 0.057848361 -0.027739772 -0.099249141 6 6 0.018401413 0.029584937 -0.003150636 7 1 0.008522683 -0.000453218 -0.007002273 8 1 -0.002656337 0.000176528 -0.000331725 9 1 -0.000310847 -0.000555523 -0.002606166 10 1 -0.002001393 0.003529993 0.004465387 11 1 -0.006645345 0.004280879 0.007706284 12 1 0.005294178 0.001252971 -0.002609186 13 1 0.008179553 -0.004084916 -0.006187224 14 1 0.004876977 -0.003162698 -0.001618193 15 1 -0.002418595 -0.000885676 0.005456381 16 1 -0.006988475 0.000649180 0.008521334 ------------------------------------------------------------------- Cartesian Forces: Max 0.101885860 RMS 0.026408403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050371137 RMS 0.016040723 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00720 0.01786 0.01931 0.01941 0.03415 Eigenvalues --- 0.04219 0.04742 0.05477 0.05851 0.06093 Eigenvalues --- 0.06150 0.06836 0.07132 0.07163 0.07534 Eigenvalues --- 0.07749 0.07904 0.08017 0.08108 0.08612 Eigenvalues --- 0.09682 0.09786 0.13014 0.15947 0.15959 Eigenvalues --- 0.18115 0.20086 0.31458 0.36026 0.36030 Eigenvalues --- 0.36030 0.36034 0.36054 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36807 0.38589 0.41102 Eigenvalues --- 0.42420 0.469471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D19 1 0.22039 0.22039 0.21643 0.21643 0.21643 D40 D37 D16 D33 D12 1 0.21643 0.21247 0.21247 0.20144 0.20144 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08962 0.08962 0.00000 0.07749 2 R2 0.00566 0.00566 0.00000 0.01786 3 R3 0.00471 0.00471 0.00000 0.01931 4 R4 -0.08962 -0.08962 0.00400 0.01941 5 R5 0.00000 0.00000 0.00000 0.03415 6 R6 0.53762 0.53762 -0.01274 0.04219 7 R7 -0.00566 -0.00566 0.00000 0.04742 8 R8 -0.00471 -0.00471 0.00000 0.05477 9 R9 -0.08962 -0.08962 0.00000 0.05851 10 R10 -0.00471 -0.00471 -0.01208 0.06093 11 R11 -0.00566 -0.00566 0.00000 0.06150 12 R12 0.08962 0.08962 0.00000 0.06836 13 R13 0.00000 0.00000 0.00000 0.07132 14 R14 0.00471 0.00471 -0.00149 0.07163 15 R15 0.00566 0.00566 0.00000 0.07534 16 R16 -0.53762 -0.53762 0.00000 0.00720 17 A1 -0.04189 -0.04189 0.00000 0.07904 18 A2 -0.03877 -0.03877 -0.00853 0.08017 19 A3 -0.03503 -0.03503 0.00000 0.08108 20 A4 0.00000 0.00000 0.00000 0.08612 21 A5 -0.01778 -0.01778 0.00000 0.09682 22 A6 0.01778 0.01778 -0.00275 0.09786 23 A7 -0.10139 -0.10139 0.00000 0.13014 24 A8 0.04189 0.04189 0.00000 0.15947 25 A9 0.03877 0.03877 0.00000 0.15959 26 A10 -0.05408 -0.05408 0.00000 0.18115 27 A11 -0.06848 -0.06848 -0.03095 0.20086 28 A12 0.03503 0.03503 0.03145 0.31458 29 A13 -0.10139 -0.10139 0.00000 0.36026 30 A14 -0.06848 -0.06848 0.00000 0.36030 31 A15 -0.05408 -0.05408 0.00000 0.36030 32 A16 0.03877 0.03877 -0.00329 0.36034 33 A17 0.04189 0.04189 0.00000 0.36054 34 A18 0.03503 0.03503 -0.00376 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01778 0.01778 0.00000 0.36058 37 A21 -0.01778 -0.01778 0.00000 0.36369 38 A22 -0.03877 -0.03877 -0.00633 0.36807 39 A23 -0.04189 -0.04189 0.00000 0.38589 40 A24 -0.03503 -0.03503 0.00000 0.41102 41 A25 0.10139 0.10139 0.00000 0.42420 42 A26 0.05408 0.05408 -0.05694 0.46947 43 A27 0.06848 0.06848 0.000001000.00000 44 A28 0.10139 0.10139 0.000001000.00000 45 A29 0.06848 0.06848 0.000001000.00000 46 A30 0.05408 0.05408 0.000001000.00000 47 D1 0.16782 0.16782 0.000001000.00000 48 D2 0.16715 0.16715 0.000001000.00000 49 D3 -0.07998 -0.07998 0.000001000.00000 50 D4 -0.08065 -0.08065 0.000001000.00000 51 D5 0.05287 0.05287 0.000001000.00000 52 D6 0.16782 0.16782 0.000001000.00000 53 D7 -0.07998 -0.07998 0.000001000.00000 54 D8 0.05219 0.05219 0.000001000.00000 55 D9 0.16715 0.16715 0.000001000.00000 56 D10 -0.08065 -0.08065 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00660 0.00660 0.000001000.00000 59 D13 -0.00417 -0.00417 0.000001000.00000 60 D14 0.00417 0.00417 0.000001000.00000 61 D15 0.01077 0.01077 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00660 -0.00660 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01077 -0.01077 0.000001000.00000 66 D20 -0.05287 -0.05287 0.000001000.00000 67 D21 -0.05219 -0.05219 0.000001000.00000 68 D22 0.07998 0.07998 0.000001000.00000 69 D23 0.08065 0.08065 0.000001000.00000 70 D24 -0.16782 -0.16782 0.000001000.00000 71 D25 -0.16715 -0.16715 0.000001000.00000 72 D26 0.07998 0.07998 0.000001000.00000 73 D27 -0.16782 -0.16782 0.000001000.00000 74 D28 0.08065 0.08065 0.000001000.00000 75 D29 -0.16715 -0.16715 0.000001000.00000 76 D30 0.05287 0.05287 0.000001000.00000 77 D31 0.05219 0.05219 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00660 0.00660 0.000001000.00000 80 D34 -0.00417 -0.00417 0.000001000.00000 81 D35 0.00417 0.00417 0.000001000.00000 82 D36 0.01077 0.01077 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00660 -0.00660 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01077 -0.01077 0.000001000.00000 87 D41 -0.05287 -0.05287 0.000001000.00000 88 D42 -0.05219 -0.05219 0.000001000.00000 RFO step: Lambda0=7.748613642D-02 Lambda=-1.97502140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.03666655 RMS(Int)= 0.00135036 Iteration 2 RMS(Cart)= 0.00143052 RMS(Int)= 0.00054448 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00054448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054448 ClnCor: largest displacement from symmetrization is 1.60D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64758 -0.03870 0.00000 -0.02645 -0.02645 2.62113 R2 2.03785 -0.00372 0.00000 -0.00408 -0.00408 2.03377 R3 2.03844 -0.00315 0.00000 -0.00300 -0.00300 2.03545 R4 2.64758 -0.03870 0.00000 -0.02644 -0.02645 2.62113 R5 2.03196 -0.00219 0.00000 0.00297 0.00297 2.03493 R6 4.15141 0.05037 0.00000 0.01505 0.01508 4.16648 R7 2.03785 -0.00372 0.00000 -0.00408 -0.00408 2.03377 R8 2.03844 -0.00315 0.00000 -0.00300 -0.00300 2.03545 R9 2.64758 -0.03870 0.00000 -0.02644 -0.02645 2.62113 R10 2.03844 -0.00315 0.00000 -0.00300 -0.00300 2.03545 R11 2.03785 -0.00372 0.00000 -0.00408 -0.00408 2.03377 R12 2.64758 -0.03870 0.00000 -0.02645 -0.02645 2.62113 R13 2.03196 -0.00219 0.00000 0.00297 0.00297 2.03493 R14 2.03844 -0.00315 0.00000 -0.00300 -0.00300 2.03545 R15 2.03785 -0.00372 0.00000 -0.00408 -0.00408 2.03377 R16 4.15141 0.05037 0.00000 0.01508 0.01508 4.16648 A1 2.08195 -0.00194 0.00000 0.00540 0.00549 2.08744 A2 2.08528 -0.00257 0.00000 -0.00143 -0.00116 2.08411 A3 1.99561 0.00532 0.00000 0.00900 0.00820 2.00381 A4 2.18029 -0.00465 0.00000 -0.03255 -0.03356 2.14672 A5 2.05037 0.00162 0.00000 0.01360 0.01241 2.06277 A6 2.05037 0.00162 0.00000 0.01360 0.01241 2.06277 A7 1.57510 0.01741 0.00000 0.03892 0.04022 1.61532 A8 2.08195 -0.00194 0.00000 0.00539 0.00549 2.08744 A9 2.08528 -0.00257 0.00000 -0.00143 -0.00116 2.08411 A10 1.82688 0.00193 0.00000 -0.02755 -0.02845 1.79843 A11 1.77587 -0.02174 0.00000 -0.03770 -0.03813 1.73774 A12 1.99561 0.00532 0.00000 0.00899 0.00820 2.00381 A13 1.57510 0.01741 0.00000 0.03892 0.04022 1.61532 A14 1.77587 -0.02174 0.00000 -0.03770 -0.03813 1.73774 A15 1.82688 0.00193 0.00000 -0.02755 -0.02845 1.79843 A16 2.08528 -0.00257 0.00000 -0.00143 -0.00116 2.08411 A17 2.08195 -0.00194 0.00000 0.00539 0.00549 2.08744 A18 1.99561 0.00532 0.00000 0.00899 0.00820 2.00381 A19 2.18029 -0.00465 0.00000 -0.03255 -0.03356 2.14672 A20 2.05037 0.00162 0.00000 0.01360 0.01241 2.06277 A21 2.05037 0.00162 0.00000 0.01360 0.01241 2.06277 A22 2.08528 -0.00257 0.00000 -0.00143 -0.00116 2.08411 A23 2.08195 -0.00194 0.00000 0.00540 0.00549 2.08744 A24 1.99561 0.00532 0.00000 0.00900 0.00820 2.00381 A25 1.57510 0.01741 0.00000 0.03892 0.04022 1.61532 A26 1.82688 0.00193 0.00000 -0.02755 -0.02845 1.79843 A27 1.77587 -0.02174 0.00000 -0.03770 -0.03813 1.73774 A28 1.57510 0.01741 0.00000 0.03892 0.04022 1.61532 A29 1.77587 -0.02174 0.00000 -0.03770 -0.03813 1.73774 A30 1.82688 0.00193 0.00000 -0.02755 -0.02845 1.79843 D1 -2.85265 -0.02121 0.00000 -0.08244 -0.08196 -2.93461 D2 0.36166 0.00251 0.00000 0.00650 0.00663 0.36829 D3 -0.24686 -0.01797 0.00000 -0.05316 -0.05306 -0.29992 D4 2.96746 0.00575 0.00000 0.03579 0.03552 3.00299 D5 -1.56255 0.03335 0.00000 0.07431 0.07390 -1.48865 D6 2.85265 0.02121 0.00000 0.08243 0.08196 2.93461 D7 0.24686 0.01797 0.00000 0.05316 0.05306 0.29992 D8 1.50632 0.00962 0.00000 -0.01463 -0.01469 1.49163 D9 -0.36166 -0.00251 0.00000 -0.00651 -0.00663 -0.36829 D10 -2.96746 -0.00575 0.00000 -0.03579 -0.03552 -3.00299 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09846 -0.00116 0.00000 0.00324 0.00287 2.10133 D13 -2.10227 -0.00361 0.00000 -0.01318 -0.01289 -2.11516 D14 2.10227 0.00361 0.00000 0.01318 0.01289 2.11516 D15 -2.08246 0.00245 0.00000 0.01642 0.01576 -2.06670 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09846 0.00116 0.00000 -0.00324 -0.00287 -2.10133 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08246 -0.00245 0.00000 -0.01642 -0.01576 2.06670 D20 1.56255 -0.03335 0.00000 -0.07431 -0.07390 1.48865 D21 -1.50632 -0.00962 0.00000 0.01463 0.01469 -1.49163 D22 -0.24686 -0.01797 0.00000 -0.05316 -0.05306 -0.29992 D23 2.96746 0.00575 0.00000 0.03579 0.03552 3.00299 D24 -2.85265 -0.02121 0.00000 -0.08243 -0.08196 -2.93461 D25 0.36166 0.00251 0.00000 0.00651 0.00663 0.36829 D26 0.24686 0.01797 0.00000 0.05316 0.05306 0.29992 D27 2.85265 0.02121 0.00000 0.08244 0.08196 2.93461 D28 -2.96746 -0.00575 0.00000 -0.03579 -0.03552 -3.00299 D29 -0.36166 -0.00251 0.00000 -0.00650 -0.00663 -0.36829 D30 1.56255 -0.03335 0.00000 -0.07432 -0.07390 1.48865 D31 -1.50632 -0.00962 0.00000 0.01463 0.01469 -1.49163 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09846 0.00116 0.00000 -0.00324 -0.00287 -2.10133 D34 2.10227 0.00361 0.00000 0.01318 0.01289 2.11516 D35 -2.10227 -0.00361 0.00000 -0.01318 -0.01289 -2.11516 D36 2.08246 -0.00245 0.00000 -0.01642 -0.01576 2.06670 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09846 -0.00116 0.00000 0.00324 0.00287 2.10133 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08246 0.00245 0.00000 0.01642 0.01576 -2.06670 D41 -1.56255 0.03335 0.00000 0.07432 0.07390 -1.48865 D42 1.50632 0.00962 0.00000 -0.01463 -0.01469 1.49163 Item Value Threshold Converged? Maximum Force 0.050371 0.000450 NO RMS Force 0.016041 0.000300 NO Maximum Displacement 0.111419 0.001800 NO RMS Displacement 0.037196 0.001200 NO Predicted change in Energy=-2.718039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936154 -2.279540 1.402332 2 6 0 -0.401150 -1.022135 1.640222 3 6 0 -0.712356 0.089141 0.870737 4 6 0 0.832171 -0.392922 -0.627003 5 6 0 1.229874 -1.531194 0.058605 6 6 0 0.608374 -2.761603 -0.095408 7 1 0 -0.813663 -3.056968 2.136405 8 1 0 0.396691 -0.936356 2.358321 9 1 0 1.954377 -1.422526 0.847821 10 1 0 -0.020865 -2.932729 -0.952698 11 1 0 1.071145 -3.645236 0.308693 12 1 0 -1.816152 -2.372401 0.788206 13 1 0 -0.423858 1.068732 1.210489 14 1 0 -1.585543 0.068363 0.240434 15 1 0 0.209744 -0.491965 -1.500470 16 1 0 1.460949 0.480464 -0.617224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387043 0.000000 3 C 2.437894 1.387043 0.000000 4 C 3.287021 2.656558 2.204808 0.000000 5 C 2.656558 2.328281 2.656558 1.387043 0.000000 6 C 2.204808 2.656558 3.287021 2.437894 1.387043 7 H 1.076225 2.134692 3.392665 4.176402 3.289572 8 H 2.120032 1.076836 2.120032 3.065473 2.517284 9 H 3.065473 2.517284 3.065473 2.120032 1.076836 10 H 2.609708 3.243180 3.596494 2.698956 2.133396 11 H 2.662784 3.289572 4.176402 3.392665 2.134692 12 H 1.077112 2.133396 2.698956 3.596494 3.243180 13 H 3.392665 2.134692 1.076225 2.662784 3.289572 14 H 2.698956 2.133396 1.077112 2.609708 3.243180 15 H 3.596494 3.243180 2.609708 1.077112 2.133396 16 H 4.176402 3.289572 2.662784 1.076225 2.134692 6 7 8 9 10 6 C 0.000000 7 H 2.662784 0.000000 8 H 3.065473 2.451774 0.000000 9 H 2.120032 3.463220 2.223591 0.000000 10 H 1.077112 3.191633 3.888792 3.069879 0.000000 11 H 1.076225 2.690556 3.463220 2.451774 1.814182 12 H 2.609708 1.814182 3.069879 3.888792 2.562766 13 H 4.176402 4.246253 2.451774 3.463220 4.566559 14 H 3.596494 3.736067 3.069879 3.888792 3.588639 15 H 2.698956 4.566559 3.888792 3.069879 2.512083 16 H 3.392665 5.026904 3.463220 2.451774 3.736067 11 12 13 14 15 11 H 0.000000 12 H 3.191633 0.000000 13 H 5.026904 3.736067 0.000000 14 H 4.566559 2.512083 1.814182 0.000000 15 H 3.736067 3.588639 3.191633 2.562766 0.000000 16 H 4.246253 4.566559 2.690556 3.191633 1.814182 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 -1.218947 1.102404 -0.201172 2 6 0 0.000000 1.164141 0.457801 3 6 0 1.218947 1.102404 -0.201172 4 6 0 1.218947 -1.102404 -0.201172 5 6 0 0.000000 -1.164141 0.457801 6 6 0 -1.218947 -1.102404 -0.201172 7 1 0 -2.123127 1.345278 0.329613 8 1 0 0.000000 1.111795 1.533364 9 1 0 0.000000 -1.111795 1.533364 10 1 0 -1.256042 -1.281383 -1.262662 11 1 0 -2.123127 -1.345278 0.329613 12 1 0 -1.256042 1.281383 -1.262662 13 1 0 2.123127 1.345278 0.329613 14 1 0 1.256042 1.281383 -1.262662 15 1 0 1.256042 -1.281383 -1.262662 16 1 0 2.123127 -1.345278 0.329613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4167529 4.0161246 2.4881109 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5755256143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.564115522 A.U. after 10 cycles Convg = 0.8083D-08 -V/T = 2.0015 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 0.007106126 0.016623599 0.006281472 2 6 -0.071084949 0.014865485 0.036311380 3 6 0.004272406 -0.013368582 0.013012514 4 6 0.008368560 -0.014647033 0.009040441 5 6 0.037796175 -0.019117425 -0.069271510 6 6 0.011202280 0.015345147 0.002309399 7 1 0.006130596 -0.000992912 -0.005124359 8 1 -0.003465412 0.000279876 -0.000211844 9 1 -0.000180079 -0.000745510 -0.003397657 10 1 -0.001249833 0.002164062 0.003061096 11 1 -0.005067683 0.002502185 0.005734701 12 1 0.003553148 0.000665002 -0.001596393 13 1 0.005999239 -0.002383199 -0.004812341 14 1 0.003310723 -0.001900827 -0.001020553 15 1 -0.001492258 -0.000401767 0.003636936 16 1 -0.005199040 0.001111898 0.006046718 ------------------------------------------------------------------- Cartesian Forces: Max 0.071084949 RMS 0.017675532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031532058 RMS 0.010516567 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.00683 0.01738 0.01958 0.02128 0.03055 Eigenvalues --- 0.03614 0.04932 0.05393 0.05891 0.06066 Eigenvalues --- 0.06342 0.06989 0.07137 0.07211 0.07505 Eigenvalues --- 0.07717 0.07744 0.07807 0.08011 0.08713 Eigenvalues --- 0.09412 0.09903 0.13475 0.15777 0.15783 Eigenvalues --- 0.18087 0.19133 0.29308 0.36026 0.36028 Eigenvalues --- 0.36030 0.36030 0.36054 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.36564 0.38790 0.41073 Eigenvalues --- 0.42411 0.476681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22051 0.22051 0.21693 0.21693 0.21693 D40 D16 D37 D33 D12 1 0.21693 0.21335 0.21335 0.20430 0.20430 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08964 0.08964 0.00000 0.07717 2 R2 0.00566 0.00566 0.00000 0.01738 3 R3 0.00471 0.00471 0.00000 0.01958 4 R4 -0.08964 -0.08964 -0.00490 0.02128 5 R5 0.00000 0.00000 -0.01674 0.03055 6 R6 0.53674 0.53674 0.00000 0.03614 7 R7 -0.00566 -0.00566 0.00000 0.04932 8 R8 -0.00471 -0.00471 0.00000 0.05393 9 R9 -0.08964 -0.08964 0.00000 0.05891 10 R10 -0.00471 -0.00471 0.00981 0.06066 11 R11 -0.00566 -0.00566 0.00000 0.06342 12 R12 0.08964 0.08964 -0.00152 0.06989 13 R13 0.00000 0.00000 0.00000 0.07137 14 R14 0.00471 0.00471 0.00000 0.07211 15 R15 0.00566 0.00566 0.00000 0.07505 16 R16 -0.53674 -0.53674 0.00000 0.00683 17 A1 -0.04144 -0.04144 0.00000 0.07744 18 A2 -0.03768 -0.03768 0.00459 0.07807 19 A3 -0.03072 -0.03072 0.00000 0.08011 20 A4 0.00000 0.00000 0.00000 0.08713 21 A5 -0.01768 -0.01768 0.00000 0.09412 22 A6 0.01768 0.01768 -0.00169 0.09903 23 A7 -0.10097 -0.10097 0.00000 0.13475 24 A8 0.04144 0.04144 0.00000 0.15777 25 A9 0.03768 0.03768 0.00000 0.15783 26 A10 -0.05323 -0.05323 0.00000 0.18087 27 A11 -0.07005 -0.07005 -0.02317 0.19133 28 A12 0.03072 0.03072 0.01985 0.29308 29 A13 -0.10097 -0.10097 0.00000 0.36026 30 A14 -0.07005 -0.07005 -0.00186 0.36028 31 A15 -0.05323 -0.05323 0.00000 0.36030 32 A16 0.03768 0.03768 0.00000 0.36030 33 A17 0.04144 0.04144 0.00000 0.36054 34 A18 0.03072 0.03072 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01768 0.01768 -0.00210 0.36062 37 A21 -0.01768 -0.01768 0.00000 0.36369 38 A22 -0.03768 -0.03768 -0.00286 0.36564 39 A23 -0.04144 -0.04144 0.00000 0.38790 40 A24 -0.03072 -0.03072 0.00000 0.41073 41 A25 0.10097 0.10097 0.00000 0.42411 42 A26 0.05323 0.05323 -0.03256 0.47668 43 A27 0.07005 0.07005 0.000001000.00000 44 A28 0.10097 0.10097 0.000001000.00000 45 A29 0.07005 0.07005 0.000001000.00000 46 A30 0.05323 0.05323 0.000001000.00000 47 D1 0.16917 0.16917 0.000001000.00000 48 D2 0.16763 0.16763 0.000001000.00000 49 D3 -0.07952 -0.07952 0.000001000.00000 50 D4 -0.08106 -0.08106 0.000001000.00000 51 D5 0.05464 0.05464 0.000001000.00000 52 D6 0.16917 0.16917 0.000001000.00000 53 D7 -0.07952 -0.07952 0.000001000.00000 54 D8 0.05310 0.05310 0.000001000.00000 55 D9 0.16763 0.16763 0.000001000.00000 56 D10 -0.08106 -0.08106 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00573 0.00573 0.000001000.00000 59 D13 -0.00298 -0.00298 0.000001000.00000 60 D14 0.00298 0.00298 0.000001000.00000 61 D15 0.00870 0.00870 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00573 -0.00573 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00870 -0.00870 0.000001000.00000 66 D20 -0.05464 -0.05464 0.000001000.00000 67 D21 -0.05310 -0.05310 0.000001000.00000 68 D22 0.07952 0.07952 0.000001000.00000 69 D23 0.08106 0.08106 0.000001000.00000 70 D24 -0.16917 -0.16917 0.000001000.00000 71 D25 -0.16763 -0.16763 0.000001000.00000 72 D26 0.07952 0.07952 0.000001000.00000 73 D27 -0.16917 -0.16917 0.000001000.00000 74 D28 0.08106 0.08106 0.000001000.00000 75 D29 -0.16763 -0.16763 0.000001000.00000 76 D30 0.05464 0.05464 0.000001000.00000 77 D31 0.05310 0.05310 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00573 0.00573 0.000001000.00000 80 D34 -0.00298 -0.00298 0.000001000.00000 81 D35 0.00298 0.00298 0.000001000.00000 82 D36 0.00870 0.00870 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00573 -0.00573 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00870 -0.00870 0.000001000.00000 87 D41 -0.05464 -0.05464 0.000001000.00000 88 D42 -0.05310 -0.05310 0.000001000.00000 RFO step: Lambda0=7.716506498D-02 Lambda=-1.45308750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.03966881 RMS(Int)= 0.00134045 Iteration 2 RMS(Cart)= 0.00163508 RMS(Int)= 0.00042836 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00042835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042835 ClnCor: largest displacement from symmetrization is 1.13D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62113 -0.01977 0.00000 -0.00101 -0.00100 2.62013 R2 2.03377 -0.00208 0.00000 -0.00154 -0.00154 2.03224 R3 2.03545 -0.00205 0.00000 -0.00195 -0.00195 2.03350 R4 2.62113 -0.01977 0.00000 -0.00097 -0.00100 2.62013 R5 2.03493 -0.00269 0.00000 -0.00181 -0.00181 2.03311 R6 4.16648 0.03153 0.00000 -0.03296 -0.03274 4.13375 R7 2.03377 -0.00208 0.00000 -0.00153 -0.00154 2.03224 R8 2.03545 -0.00205 0.00000 -0.00195 -0.00195 2.03350 R9 2.62113 -0.01977 0.00000 -0.00097 -0.00100 2.62013 R10 2.03545 -0.00205 0.00000 -0.00195 -0.00195 2.03350 R11 2.03377 -0.00208 0.00000 -0.00153 -0.00154 2.03224 R12 2.62113 -0.01977 0.00000 -0.00101 -0.00100 2.62013 R13 2.03493 -0.00269 0.00000 -0.00181 -0.00181 2.03311 R14 2.03545 -0.00205 0.00000 -0.00195 -0.00195 2.03350 R15 2.03377 -0.00208 0.00000 -0.00154 -0.00154 2.03224 R16 4.16648 0.03153 0.00000 -0.03274 -0.03274 4.13375 A1 2.08744 -0.00094 0.00000 0.01026 0.01040 2.09784 A2 2.08411 -0.00171 0.00000 -0.00435 -0.00393 2.08019 A3 2.00381 0.00329 0.00000 0.00259 0.00179 2.00560 A4 2.14672 -0.00270 0.00000 -0.02099 -0.02157 2.12516 A5 2.06277 0.00020 0.00000 0.00567 0.00486 2.06763 A6 2.06277 0.00020 0.00000 0.00566 0.00486 2.06763 A7 1.61532 0.01323 0.00000 0.04450 0.04521 1.66053 A8 2.08744 -0.00094 0.00000 0.01024 0.01040 2.09784 A9 2.08411 -0.00171 0.00000 -0.00437 -0.00393 2.08019 A10 1.79843 0.00084 0.00000 -0.02444 -0.02526 1.77317 A11 1.73774 -0.01604 0.00000 -0.03891 -0.03921 1.69853 A12 2.00381 0.00329 0.00000 0.00258 0.00179 2.00560 A13 1.61532 0.01323 0.00000 0.04450 0.04521 1.66053 A14 1.73774 -0.01604 0.00000 -0.03891 -0.03921 1.69853 A15 1.79843 0.00084 0.00000 -0.02444 -0.02526 1.77317 A16 2.08411 -0.00171 0.00000 -0.00437 -0.00393 2.08019 A17 2.08744 -0.00094 0.00000 0.01024 0.01040 2.09784 A18 2.00381 0.00329 0.00000 0.00258 0.00179 2.00560 A19 2.14672 -0.00270 0.00000 -0.02099 -0.02157 2.12516 A20 2.06277 0.00020 0.00000 0.00566 0.00486 2.06763 A21 2.06277 0.00020 0.00000 0.00567 0.00486 2.06763 A22 2.08411 -0.00171 0.00000 -0.00435 -0.00393 2.08019 A23 2.08744 -0.00094 0.00000 0.01026 0.01040 2.09784 A24 2.00381 0.00329 0.00000 0.00259 0.00179 2.00560 A25 1.61532 0.01323 0.00000 0.04446 0.04521 1.66053 A26 1.79843 0.00084 0.00000 -0.02446 -0.02526 1.77317 A27 1.73774 -0.01604 0.00000 -0.03894 -0.03921 1.69853 A28 1.61532 0.01323 0.00000 0.04446 0.04521 1.66053 A29 1.73774 -0.01604 0.00000 -0.03894 -0.03921 1.69853 A30 1.79843 0.00084 0.00000 -0.02446 -0.02526 1.77317 D1 -2.93461 -0.01543 0.00000 -0.07978 -0.07933 -3.01394 D2 0.36829 0.00149 0.00000 -0.00963 -0.00946 0.35883 D3 -0.29992 -0.01309 0.00000 -0.06048 -0.06037 -0.36029 D4 3.00299 0.00383 0.00000 0.00967 0.00950 3.01248 D5 -1.48865 0.02423 0.00000 0.08028 0.08009 -1.40855 D6 2.93461 0.01543 0.00000 0.07971 0.07933 3.01394 D7 0.29992 0.01309 0.00000 0.06052 0.06037 0.36029 D8 1.49163 0.00731 0.00000 0.01013 0.01023 1.50186 D9 -0.36829 -0.00149 0.00000 0.00956 0.00946 -0.35883 D10 -3.00299 -0.00383 0.00000 -0.00963 -0.00950 -3.01248 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10133 -0.00124 0.00000 -0.00048 -0.00093 2.10040 D13 -2.11516 -0.00312 0.00000 -0.01925 -0.01896 -2.13412 D14 2.11516 0.00312 0.00000 0.01925 0.01896 2.13412 D15 -2.06670 0.00188 0.00000 0.01877 0.01803 -2.04867 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10133 0.00124 0.00000 0.00048 0.00093 -2.10040 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06670 -0.00188 0.00000 -0.01877 -0.01803 2.04867 D20 1.48865 -0.02423 0.00000 -0.08028 -0.08009 1.40855 D21 -1.49163 -0.00731 0.00000 -0.01013 -0.01023 -1.50186 D22 -0.29992 -0.01309 0.00000 -0.06052 -0.06037 -0.36029 D23 3.00299 0.00383 0.00000 0.00963 0.00950 3.01248 D24 -2.93461 -0.01543 0.00000 -0.07971 -0.07933 -3.01394 D25 0.36829 0.00149 0.00000 -0.00956 -0.00946 0.35883 D26 0.29992 0.01309 0.00000 0.06048 0.06037 0.36029 D27 2.93461 0.01543 0.00000 0.07978 0.07933 3.01394 D28 -3.00299 -0.00383 0.00000 -0.00967 -0.00950 -3.01248 D29 -0.36829 -0.00149 0.00000 0.00963 0.00946 -0.35883 D30 1.48865 -0.02423 0.00000 -0.08031 -0.08009 1.40855 D31 -1.49163 -0.00731 0.00000 -0.01015 -0.01023 -1.50186 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10133 0.00124 0.00000 0.00048 0.00093 -2.10040 D34 2.11516 0.00312 0.00000 0.01925 0.01896 2.13412 D35 -2.11516 -0.00312 0.00000 -0.01925 -0.01896 -2.13412 D36 2.06670 -0.00188 0.00000 -0.01877 -0.01803 2.04867 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10133 -0.00124 0.00000 -0.00048 -0.00093 2.10040 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06670 0.00188 0.00000 0.01877 0.01803 -2.04867 D41 -1.48865 0.02423 0.00000 0.08031 0.08009 -1.40855 D42 1.49163 0.00731 0.00000 0.01015 0.01023 1.50186 Item Value Threshold Converged? Maximum Force 0.031532 0.000450 NO RMS Force 0.010517 0.000300 NO Maximum Displacement 0.128284 0.001800 NO RMS Displacement 0.039913 0.001200 NO Predicted change in Energy=-1.694492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925703 -2.273512 1.398419 2 6 0 -0.432228 -1.009511 1.683387 3 6 0 -0.703313 0.080265 0.870169 4 6 0 0.829079 -0.398010 -0.615804 5 6 0 1.274247 -1.542119 0.028605 6 6 0 0.606689 -2.751787 -0.087554 7 1 0 -0.799975 -3.075071 2.104258 8 1 0 0.342312 -0.916413 2.424288 9 1 0 2.022262 -1.440743 0.795227 10 1 0 -0.055120 -2.907941 -0.921564 11 1 0 1.035256 -3.647865 0.324620 12 1 0 -1.779562 -2.369725 0.750641 13 1 0 -0.408459 1.068745 1.174275 14 1 0 -1.551552 0.043542 0.209039 15 1 0 0.172890 -0.494674 -1.463165 16 1 0 1.426772 0.495950 -0.605363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386515 0.000000 3 C 2.422555 1.386515 0.000000 4 C 3.264025 2.692787 2.187484 0.000000 5 C 2.692787 2.435987 2.692787 1.386515 0.000000 6 C 2.187484 2.692787 3.264025 2.422555 1.386515 7 H 1.075413 2.139838 3.389464 4.149603 3.310690 8 H 2.121788 1.075878 2.121788 3.122153 2.645620 9 H 3.122153 2.645620 3.122153 2.121788 1.075878 10 H 2.557877 3.245307 3.543986 2.678628 2.129673 11 H 2.624357 3.310690 4.149603 3.389464 2.139838 12 H 1.076080 2.129673 2.678628 3.543986 3.245307 13 H 3.389464 2.139838 1.075413 2.624357 3.310690 14 H 2.678628 2.129673 1.076080 2.557877 3.245307 15 H 3.543986 3.245307 2.557877 1.076080 2.129673 16 H 4.149603 3.310690 2.624357 1.075413 2.139838 6 7 8 9 10 6 C 0.000000 7 H 2.624357 0.000000 8 H 3.122153 2.463136 0.000000 9 H 2.121788 3.514201 2.398123 0.000000 10 H 1.076080 3.120631 3.913931 3.068478 0.000000 11 H 1.075413 2.619786 3.514201 2.463136 1.813666 12 H 2.557877 1.813666 3.068478 3.913931 2.461634 13 H 4.149603 4.264899 2.463136 3.514201 4.509038 14 H 3.543986 3.725918 3.068478 3.913931 3.496973 15 H 2.678628 4.509038 3.913931 3.068478 2.483783 16 H 3.389464 5.005261 3.514201 2.463136 3.725918 11 12 13 14 15 11 H 0.000000 12 H 3.120631 0.000000 13 H 5.005261 3.725918 0.000000 14 H 4.509038 2.483783 1.813666 0.000000 15 H 3.725918 3.496973 3.120631 2.461634 0.000000 16 H 4.264899 4.509038 2.619786 3.120631 1.813666 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 -1.211277 1.093742 -0.200276 2 6 0 0.000000 1.217993 0.462891 3 6 0 1.211277 1.093742 -0.200276 4 6 0 1.211277 -1.093742 -0.200276 5 6 0 0.000000 -1.217993 0.462891 6 6 0 -1.211277 -1.093742 -0.200276 7 1 0 -2.132449 1.309893 0.310834 8 1 0 0.000000 1.199061 1.538602 9 1 0 0.000000 -1.199061 1.538602 10 1 0 -1.241892 -1.230817 -1.267151 11 1 0 -2.132449 -1.309893 0.310834 12 1 0 -1.241892 1.230817 -1.267151 13 1 0 2.132449 1.309893 0.310834 14 1 0 1.241892 1.230817 -1.267151 15 1 0 1.241892 -1.230817 -1.267151 16 1 0 2.132449 -1.309893 0.310834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460374 3.9593356 2.4782999 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2672198840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.580969678 A.U. after 10 cycles Convg = 0.8216D-08 -V/T = 2.0016 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 0.008469555 0.012000080 0.004861840 2 6 -0.053724669 0.009496249 0.019695689 3 6 0.006380794 -0.010107423 0.009823351 4 6 0.006371330 -0.010104470 0.009832529 5 6 0.020659087 -0.013719681 -0.052434830 6 6 0.008460091 0.012003034 0.004871017 7 1 0.004240354 0.000129423 -0.003012164 8 1 -0.002393272 0.000288155 0.000276411 9 1 0.000307012 -0.000554631 -0.002342075 10 1 -0.000511088 0.001330777 0.001815048 11 1 -0.002748621 0.002310754 0.003765101 12 1 0.002125652 0.000507824 -0.000741820 13 1 0.004025207 -0.002147697 -0.002501118 14 1 0.001969538 -0.001144491 -0.000370997 15 1 -0.000667202 -0.000321538 0.002185871 16 1 -0.002963768 0.000033634 0.004276147 ------------------------------------------------------------------- Cartesian Forces: Max 0.053724669 RMS 0.012770190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020632207 RMS 0.007526705 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 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00660 0.01671 0.01988 0.02135 0.03108 Eigenvalues --- 0.03805 0.05116 0.05267 0.05892 0.06447 Eigenvalues --- 0.06647 0.06878 0.07167 0.07443 0.07573 Eigenvalues --- 0.07693 0.07734 0.07790 0.07818 0.08931 Eigenvalues --- 0.09093 0.10180 0.14033 0.15548 0.15552 Eigenvalues --- 0.18236 0.18886 0.29490 0.36026 0.36030 Eigenvalues --- 0.36030 0.36031 0.36054 0.36058 0.36058 Eigenvalues --- 0.36059 0.36369 0.36578 0.38906 0.41093 Eigenvalues --- 0.42368 0.472231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D19 1 0.22006 0.22006 0.21677 0.21677 0.21677 D36 D37 D16 D33 D12 1 0.21677 0.21347 0.21347 0.20614 0.20614 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.08964 0.08964 0.00000 0.07693 2 R2 0.00566 0.00566 0.00000 0.01671 3 R3 0.00471 0.00471 0.00000 0.01988 4 R4 -0.08964 -0.08964 -0.00382 0.02135 5 R5 0.00000 0.00000 -0.01204 0.03108 6 R6 0.53710 0.53710 0.00000 0.03805 7 R7 -0.00566 -0.00566 0.00000 0.05116 8 R8 -0.00471 -0.00471 0.00000 0.05267 9 R9 -0.08964 -0.08964 0.00000 0.05892 10 R10 -0.00471 -0.00471 0.00000 0.06447 11 R11 -0.00566 -0.00566 -0.00553 0.06647 12 R12 0.08964 0.08964 -0.00717 0.06878 13 R13 0.00000 0.00000 0.00000 0.07167 14 R14 0.00471 0.00471 0.00000 0.07443 15 R15 0.00566 0.00566 0.00000 0.07573 16 R16 -0.53710 -0.53710 0.00000 0.00660 17 A1 -0.04178 -0.04178 0.00000 0.07734 18 A2 -0.03696 -0.03696 -0.00185 0.07790 19 A3 -0.02677 -0.02677 0.00000 0.07818 20 A4 0.00000 0.00000 0.00000 0.08931 21 A5 -0.01748 -0.01748 0.00000 0.09093 22 A6 0.01748 0.01748 -0.00034 0.10180 23 A7 -0.09983 -0.09983 0.00000 0.14033 24 A8 0.04178 0.04178 0.00000 0.15548 25 A9 0.03696 0.03696 0.00000 0.15552 26 A10 -0.05294 -0.05294 0.00000 0.18236 27 A11 -0.07122 -0.07122 -0.01662 0.18886 28 A12 0.02677 0.02677 0.01343 0.29490 29 A13 -0.09983 -0.09983 0.00000 0.36026 30 A14 -0.07122 -0.07122 0.00000 0.36030 31 A15 -0.05294 -0.05294 0.00000 0.36030 32 A16 0.03696 0.03696 -0.00124 0.36031 33 A17 0.04178 0.04178 0.00000 0.36054 34 A18 0.02677 0.02677 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01748 0.01748 -0.00152 0.36059 37 A21 -0.01748 -0.01748 0.00000 0.36369 38 A22 -0.03696 -0.03696 -0.00180 0.36578 39 A23 -0.04178 -0.04178 0.00000 0.38906 40 A24 -0.02677 -0.02677 0.00000 0.41093 41 A25 0.09983 0.09983 0.00000 0.42368 42 A26 0.05294 0.05294 -0.02318 0.47223 43 A27 0.07122 0.07122 0.000001000.00000 44 A28 0.09983 0.09983 0.000001000.00000 45 A29 0.07122 0.07122 0.000001000.00000 46 A30 0.05294 0.05294 0.000001000.00000 47 D1 0.16988 0.16988 0.000001000.00000 48 D2 0.16765 0.16765 0.000001000.00000 49 D3 -0.07912 -0.07912 0.000001000.00000 50 D4 -0.08135 -0.08135 0.000001000.00000 51 D5 0.05488 0.05488 0.000001000.00000 52 D6 0.16988 0.16988 0.000001000.00000 53 D7 -0.07912 -0.07912 0.000001000.00000 54 D8 0.05265 0.05265 0.000001000.00000 55 D9 0.16765 0.16765 0.000001000.00000 56 D10 -0.08135 -0.08135 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00496 0.00496 0.000001000.00000 59 D13 -0.00138 -0.00138 0.000001000.00000 60 D14 0.00138 0.00138 0.000001000.00000 61 D15 0.00634 0.00634 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00496 -0.00496 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00634 -0.00634 0.000001000.00000 66 D20 -0.05488 -0.05488 0.000001000.00000 67 D21 -0.05265 -0.05265 0.000001000.00000 68 D22 0.07912 0.07912 0.000001000.00000 69 D23 0.08135 0.08135 0.000001000.00000 70 D24 -0.16988 -0.16988 0.000001000.00000 71 D25 -0.16765 -0.16765 0.000001000.00000 72 D26 0.07912 0.07912 0.000001000.00000 73 D27 -0.16988 -0.16988 0.000001000.00000 74 D28 0.08135 0.08135 0.000001000.00000 75 D29 -0.16765 -0.16765 0.000001000.00000 76 D30 0.05488 0.05488 0.000001000.00000 77 D31 0.05265 0.05265 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00496 0.00496 0.000001000.00000 80 D34 -0.00138 -0.00138 0.000001000.00000 81 D35 0.00138 0.00138 0.000001000.00000 82 D36 0.00634 0.00634 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00496 -0.00496 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00634 -0.00634 0.000001000.00000 87 D41 -0.05488 -0.05488 0.000001000.00000 88 D42 -0.05265 -0.05265 0.000001000.00000 RFO step: Lambda0=7.692755088D-02 Lambda=-8.41148769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.03951532 RMS(Int)= 0.00125446 Iteration 2 RMS(Cart)= 0.00170374 RMS(Int)= 0.00031407 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00031406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031406 ClnCor: largest displacement from symmetrization is 1.76D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 -0.01518 0.00000 -0.00523 -0.00523 2.61491 R2 2.03224 -0.00158 0.00000 -0.00190 -0.00190 2.03033 R3 2.03350 -0.00129 0.00000 -0.00128 -0.00128 2.03222 R4 2.62013 -0.01518 0.00000 -0.00523 -0.00523 2.61491 R5 2.03311 -0.00151 0.00000 -0.00034 -0.00034 2.03278 R6 4.13375 0.02063 0.00000 -0.05199 -0.05200 4.08175 R7 2.03224 -0.00158 0.00000 -0.00190 -0.00190 2.03033 R8 2.03350 -0.00129 0.00000 -0.00128 -0.00128 2.03222 R9 2.62013 -0.01518 0.00000 -0.00523 -0.00523 2.61491 R10 2.03350 -0.00129 0.00000 -0.00128 -0.00128 2.03222 R11 2.03224 -0.00158 0.00000 -0.00190 -0.00190 2.03033 R12 2.62013 -0.01518 0.00000 -0.00523 -0.00523 2.61491 R13 2.03311 -0.00151 0.00000 -0.00034 -0.00034 2.03278 R14 2.03350 -0.00129 0.00000 -0.00128 -0.00128 2.03222 R15 2.03224 -0.00158 0.00000 -0.00190 -0.00190 2.03033 R16 4.13375 0.02063 0.00000 -0.05200 -0.05200 4.08175 A1 2.09784 -0.00116 0.00000 0.00222 0.00217 2.10001 A2 2.08019 -0.00093 0.00000 -0.00452 -0.00408 2.07611 A3 2.00560 0.00219 0.00000 0.00238 0.00194 2.00754 A4 2.12516 -0.00209 0.00000 -0.02019 -0.02073 2.10443 A5 2.06763 -0.00016 0.00000 0.00335 0.00257 2.07021 A6 2.06763 -0.00016 0.00000 0.00335 0.00257 2.07021 A7 1.66053 0.00980 0.00000 0.04748 0.04797 1.70850 A8 2.09784 -0.00116 0.00000 0.00222 0.00217 2.10001 A9 2.08019 -0.00093 0.00000 -0.00452 -0.00408 2.07611 A10 1.77317 0.00088 0.00000 -0.01463 -0.01515 1.75802 A11 1.69853 -0.01149 0.00000 -0.03534 -0.03546 1.66306 A12 2.00560 0.00219 0.00000 0.00238 0.00194 2.00754 A13 1.66053 0.00980 0.00000 0.04748 0.04797 1.70850 A14 1.69853 -0.01149 0.00000 -0.03534 -0.03546 1.66306 A15 1.77317 0.00088 0.00000 -0.01463 -0.01515 1.75802 A16 2.08019 -0.00093 0.00000 -0.00452 -0.00408 2.07611 A17 2.09784 -0.00116 0.00000 0.00222 0.00217 2.10001 A18 2.00560 0.00219 0.00000 0.00238 0.00194 2.00754 A19 2.12516 -0.00209 0.00000 -0.02019 -0.02073 2.10443 A20 2.06763 -0.00016 0.00000 0.00335 0.00257 2.07021 A21 2.06763 -0.00016 0.00000 0.00335 0.00257 2.07021 A22 2.08019 -0.00093 0.00000 -0.00452 -0.00408 2.07611 A23 2.09784 -0.00116 0.00000 0.00222 0.00217 2.10001 A24 2.00560 0.00219 0.00000 0.00238 0.00194 2.00754 A25 1.66053 0.00980 0.00000 0.04748 0.04797 1.70850 A26 1.77317 0.00088 0.00000 -0.01463 -0.01515 1.75802 A27 1.69853 -0.01149 0.00000 -0.03534 -0.03546 1.66306 A28 1.66053 0.00980 0.00000 0.04748 0.04797 1.70850 A29 1.69853 -0.01149 0.00000 -0.03534 -0.03546 1.66306 A30 1.77317 0.00088 0.00000 -0.01463 -0.01515 1.75802 D1 -3.01394 -0.01061 0.00000 -0.06986 -0.06957 -3.08351 D2 0.35883 0.00146 0.00000 -0.00291 -0.00281 0.35602 D3 -0.36029 -0.00977 0.00000 -0.06905 -0.06900 -0.42929 D4 3.01248 0.00230 0.00000 -0.00210 -0.00224 3.01024 D5 -1.40855 0.01757 0.00000 0.08318 0.08304 -1.32551 D6 3.01394 0.01061 0.00000 0.06986 0.06957 3.08351 D7 0.36029 0.00977 0.00000 0.06905 0.06900 0.42929 D8 1.50186 0.00549 0.00000 0.01623 0.01628 1.51814 D9 -0.35883 -0.00146 0.00000 0.00291 0.00281 -0.35602 D10 -3.01248 -0.00230 0.00000 0.00210 0.00224 -3.01024 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10040 -0.00104 0.00000 -0.00140 -0.00182 2.09858 D13 -2.13412 -0.00193 0.00000 -0.01309 -0.01306 -2.14718 D14 2.13412 0.00193 0.00000 0.01309 0.01306 2.14718 D15 -2.04867 0.00089 0.00000 0.01169 0.01124 -2.03743 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10040 0.00104 0.00000 0.00140 0.00182 -2.09858 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04867 -0.00089 0.00000 -0.01169 -0.01124 2.03743 D20 1.40855 -0.01757 0.00000 -0.08318 -0.08304 1.32551 D21 -1.50186 -0.00549 0.00000 -0.01623 -0.01628 -1.51814 D22 -0.36029 -0.00977 0.00000 -0.06905 -0.06900 -0.42929 D23 3.01248 0.00230 0.00000 -0.00210 -0.00224 3.01024 D24 -3.01394 -0.01061 0.00000 -0.06986 -0.06957 -3.08351 D25 0.35883 0.00146 0.00000 -0.00291 -0.00281 0.35602 D26 0.36029 0.00977 0.00000 0.06905 0.06900 0.42929 D27 3.01394 0.01061 0.00000 0.06986 0.06957 3.08351 D28 -3.01248 -0.00230 0.00000 0.00210 0.00224 -3.01024 D29 -0.35883 -0.00146 0.00000 0.00291 0.00281 -0.35602 D30 1.40855 -0.01757 0.00000 -0.08318 -0.08304 1.32551 D31 -1.50186 -0.00549 0.00000 -0.01623 -0.01628 -1.51814 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10040 0.00104 0.00000 0.00140 0.00182 -2.09858 D34 2.13412 0.00193 0.00000 0.01309 0.01306 2.14718 D35 -2.13412 -0.00193 0.00000 -0.01309 -0.01306 -2.14718 D36 2.04867 -0.00089 0.00000 -0.01169 -0.01124 2.03743 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10040 -0.00104 0.00000 -0.00140 -0.00182 2.09858 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04867 0.00089 0.00000 0.01169 0.01124 -2.03743 D41 -1.40855 0.01757 0.00000 0.08318 0.08304 -1.32551 D42 1.50186 0.00549 0.00000 0.01623 0.01628 1.51814 Item Value Threshold Converged? Maximum Force 0.020632 0.000450 NO RMS Force 0.007527 0.000300 NO Maximum Displacement 0.122935 0.001800 NO RMS Displacement 0.039644 0.001200 NO Predicted change in Energy=-1.129889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911745 -2.266888 1.390428 2 6 0 -0.468087 -0.998090 1.719181 3 6 0 -0.691092 0.068506 0.866303 4 6 0 0.822024 -0.403753 -0.600978 5 6 0 1.311149 -1.553408 -0.006158 6 6 0 0.601371 -2.739147 -0.076853 7 1 0 -0.783755 -3.081622 2.079030 8 1 0 0.277979 -0.896176 2.487379 9 1 0 2.087316 -1.460888 0.732850 10 1 0 -0.089354 -2.884827 -0.888129 11 1 0 1.009540 -3.641328 0.340058 12 1 0 -1.741294 -2.369240 0.713770 13 1 0 -0.392354 1.060979 1.149320 14 1 0 -1.515491 0.020661 0.177413 15 1 0 0.136448 -0.494926 -1.424486 16 1 0 1.400941 0.501273 -0.589652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383748 0.000000 3 C 2.403634 1.383748 0.000000 4 C 3.231551 2.720434 2.159968 0.000000 5 C 2.720434 2.539853 2.720434 1.383748 0.000000 6 C 2.159968 2.720434 3.231551 2.403634 1.383748 7 H 1.074405 2.137813 3.376773 4.114845 3.327472 8 H 2.120754 1.075699 2.120754 3.174336 2.777970 9 H 3.174336 2.777970 3.174336 2.120754 1.075699 10 H 2.499999 3.240568 3.487449 2.658721 2.124138 11 H 2.585285 3.327472 4.114845 3.376773 2.137813 12 H 1.075404 2.124138 2.658721 3.487449 3.240568 13 H 3.376773 2.137813 1.074405 2.585285 3.327472 14 H 2.658721 2.124138 1.075404 2.499999 3.240568 15 H 3.487449 3.240568 2.499999 1.075404 2.124138 16 H 4.114845 3.327472 2.585285 1.074405 2.137813 6 7 8 9 10 6 C 0.000000 7 H 2.585285 0.000000 8 H 3.174336 2.463778 0.000000 9 H 2.120754 3.561183 2.582822 0.000000 10 H 1.075404 3.053678 3.934936 3.064811 0.000000 11 H 1.074405 2.559922 3.561183 2.463778 1.813368 12 H 2.499999 1.813368 3.064811 3.934936 2.358138 13 H 4.114845 4.263648 2.463778 3.561183 4.451112 14 H 3.487449 3.711569 3.064811 3.934936 3.407507 15 H 2.658721 4.451112 3.934936 3.064811 2.459734 16 H 3.376773 4.973118 3.561183 2.463778 3.711569 11 12 13 14 15 11 H 0.000000 12 H 3.053678 0.000000 13 H 4.973118 3.711569 0.000000 14 H 4.451112 2.459734 1.813368 0.000000 15 H 3.711569 3.407507 3.053678 2.358138 0.000000 16 H 4.263648 4.451112 2.559922 3.053678 1.813368 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 -1.201817 1.079984 -0.197680 2 6 0 0.000000 1.269927 0.461347 3 6 0 1.201817 1.079984 -0.197680 4 6 0 1.201817 -1.079984 -0.197680 5 6 0 0.000000 -1.269927 0.461347 6 6 0 -1.201817 -1.079984 -0.197680 7 1 0 -2.131824 1.279961 0.301762 8 1 0 0.000000 1.291411 1.536832 9 1 0 0.000000 -1.291411 1.536832 10 1 0 -1.229867 -1.179069 -1.268142 11 1 0 -2.131824 -1.279961 0.301762 12 1 0 -1.229867 1.179069 -1.268142 13 1 0 2.131824 1.279961 0.301762 14 1 0 1.229867 1.179069 -1.268142 15 1 0 1.229867 -1.179069 -1.268142 16 1 0 2.131824 -1.279961 0.301762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4988447 3.9222800 2.4772370 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4422482195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.592271903 A.U. after 10 cycles Convg = 0.7658D-08 -V/T = 2.0016 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 0.007231886 0.005865188 0.004445412 2 6 -0.036342774 0.005312778 0.008372631 3 6 0.006241696 -0.004615003 0.006797445 4 6 0.005171348 -0.004280936 0.007835371 5 6 0.008922874 -0.008815093 -0.035521827 6 6 0.006161537 0.006199255 0.005483337 7 1 0.002321793 0.000144693 -0.001379004 8 1 -0.002195270 0.000349404 0.000632682 9 1 0.000668521 -0.000544414 -0.002144359 10 1 0.000192718 0.000451925 0.000849704 11 1 -0.001225129 0.001251724 0.002060474 12 1 0.000950709 0.000215348 0.000114674 13 1 0.002201641 -0.001126995 -0.001093604 14 1 0.000900862 -0.000312243 0.000233079 15 1 0.000142871 -0.000075666 0.000968109 16 1 -0.001345281 -0.000019964 0.002345875 ------------------------------------------------------------------- Cartesian Forces: Max 0.036342774 RMS 0.008301464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013339568 RMS 0.004782005 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 3 4 5 Eigenvalues --- 0.00639 0.01592 0.01989 0.02024 0.03096 Eigenvalues --- 0.03998 0.04720 0.05285 0.05942 0.06081 Eigenvalues --- 0.06475 0.06493 0.06967 0.07096 0.07724 Eigenvalues --- 0.07773 0.07866 0.07874 0.08210 0.08793 Eigenvalues --- 0.09399 0.10451 0.14666 0.15263 0.15272 Eigenvalues --- 0.18444 0.18871 0.29369 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.36578 0.39023 0.41125 Eigenvalues --- 0.43445 0.472951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21962 0.21962 0.21646 0.21646 0.21646 D19 D37 D16 D33 D17 1 0.21646 0.21330 0.21330 0.20785 0.20785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08958 0.00377 0.00000 0.00639 2 R2 0.00567 0.00000 0.00000 0.01592 3 R3 0.00471 0.00000 -0.00873 0.01989 4 R4 -0.08958 -0.00377 0.00000 0.02024 5 R5 0.00000 0.00000 -0.01498 0.03096 6 R6 0.53783 0.00000 0.00000 0.03998 7 R7 -0.00567 0.00000 0.00000 0.04720 8 R8 -0.00471 0.00000 0.00000 0.05285 9 R9 -0.08958 0.00377 0.00000 0.05942 10 R10 -0.00471 0.00000 0.00000 0.06081 11 R11 -0.00567 0.00000 0.00032 0.06475 12 R12 0.08958 -0.00377 0.00000 0.06493 13 R13 0.00000 0.00000 0.00000 0.06967 14 R14 0.00471 0.00000 -0.01201 0.07096 15 R15 0.00567 0.00000 0.00000 0.07724 16 R16 -0.53783 0.00000 0.00000 0.07773 17 A1 -0.04367 -0.01478 0.00000 0.07866 18 A2 -0.03749 0.01241 0.00112 0.07874 19 A3 -0.02444 -0.00145 0.00000 0.08210 20 A4 0.00000 0.00000 0.00000 0.08793 21 A5 -0.01709 0.00385 0.00000 0.09399 22 A6 0.01709 -0.00385 0.00017 0.10451 23 A7 -0.09907 -0.01195 0.00000 0.14666 24 A8 0.04367 0.01478 0.00000 0.15263 25 A9 0.03749 -0.01241 0.00000 0.15272 26 A10 -0.05336 -0.01125 0.00000 0.18444 27 A11 -0.07208 0.01505 -0.02064 0.18871 28 A12 0.02444 0.00145 0.01956 0.29369 29 A13 -0.09907 0.01195 0.00000 0.36030 30 A14 -0.07208 -0.01505 0.00000 0.36030 31 A15 -0.05336 0.01125 0.00000 0.36030 32 A16 0.03749 0.01241 -0.00157 0.36030 33 A17 0.04367 -0.01478 0.00000 0.36058 34 A18 0.02444 -0.00145 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01709 0.00385 -0.00149 0.36063 37 A21 -0.01709 -0.00385 0.00000 0.36369 38 A22 -0.03749 -0.01241 -0.00293 0.36578 39 A23 -0.04367 0.01478 0.00000 0.39023 40 A24 -0.02444 0.00145 0.00000 0.41125 41 A25 0.09907 0.01195 0.00000 0.43445 42 A26 0.05336 0.01125 -0.02728 0.47295 43 A27 0.07208 -0.01505 0.000001000.00000 44 A28 0.09907 -0.01195 0.000001000.00000 45 A29 0.07208 0.01505 0.000001000.00000 46 A30 0.05336 -0.01125 0.000001000.00000 47 D1 0.16978 -0.08380 0.000001000.00000 48 D2 0.16692 -0.08316 0.000001000.00000 49 D3 -0.07855 -0.09282 0.000001000.00000 50 D4 -0.08141 -0.09217 0.000001000.00000 51 D5 0.05485 -0.10034 0.000001000.00000 52 D6 0.16978 -0.08380 0.000001000.00000 53 D7 -0.07855 -0.09282 0.000001000.00000 54 D8 0.05198 -0.09970 0.000001000.00000 55 D9 0.16692 -0.08316 0.000001000.00000 56 D10 -0.08141 -0.09217 0.000001000.00000 57 D11 0.00000 0.19609 0.000001000.00000 58 D12 0.00443 0.20785 0.000001000.00000 59 D13 0.00051 0.20469 0.000001000.00000 60 D14 -0.00051 0.20469 0.000001000.00000 61 D15 0.00393 0.21646 0.000001000.00000 62 D16 0.00000 0.21330 0.000001000.00000 63 D17 -0.00443 0.20785 0.000001000.00000 64 D18 0.00000 0.21962 0.000001000.00000 65 D19 -0.00393 0.21646 0.000001000.00000 66 D20 -0.05485 -0.10034 0.000001000.00000 67 D21 -0.05198 -0.09970 0.000001000.00000 68 D22 0.07855 -0.09282 0.000001000.00000 69 D23 0.08141 -0.09217 0.000001000.00000 70 D24 -0.16978 -0.08380 0.000001000.00000 71 D25 -0.16692 -0.08316 0.000001000.00000 72 D26 0.07855 -0.09282 0.000001000.00000 73 D27 -0.16978 -0.08380 0.000001000.00000 74 D28 0.08141 -0.09217 0.000001000.00000 75 D29 -0.16692 -0.08316 0.000001000.00000 76 D30 0.05485 -0.10034 0.000001000.00000 77 D31 0.05198 -0.09970 0.000001000.00000 78 D32 0.00000 0.19609 0.000001000.00000 79 D33 0.00443 0.20785 0.000001000.00000 80 D34 0.00051 0.20469 0.000001000.00000 81 D35 -0.00051 0.20469 0.000001000.00000 82 D36 0.00393 0.21646 0.000001000.00000 83 D37 0.00000 0.21330 0.000001000.00000 84 D38 -0.00443 0.20785 0.000001000.00000 85 D39 0.00000 0.21962 0.000001000.00000 86 D40 -0.00393 0.21646 0.000001000.00000 87 D41 -0.05485 -0.10034 0.000001000.00000 88 D42 -0.05198 -0.09970 0.000001000.00000 RFO step: Lambda0=6.392252354D-03 Lambda=-1.38879629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.03954203 RMS(Int)= 0.00108034 Iteration 2 RMS(Cart)= 0.00167548 RMS(Int)= 0.00023816 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00023815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023815 ClnCor: largest displacement from symmetrization is 7.84D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 -0.00800 0.00000 -0.00005 0.00001 2.61491 R2 2.03033 -0.00072 0.00000 -0.00081 -0.00081 2.02953 R3 2.03222 -0.00083 0.00000 -0.00141 -0.00175 2.03047 R4 2.61491 -0.00800 0.00000 -0.00004 0.00001 2.61491 R5 2.03278 -0.00104 0.00000 -0.00032 -0.00032 2.03246 R6 4.08175 0.01334 0.00000 -0.04978 -0.04984 4.03191 R7 2.03033 -0.00072 0.00000 -0.00081 -0.00081 2.02953 R8 2.03222 -0.00083 0.00000 -0.00141 -0.00175 2.03047 R9 2.61491 -0.00800 0.00000 -0.00005 0.00001 2.61491 R10 2.03222 -0.00083 0.00000 -0.00141 -0.00175 2.03047 R11 2.03033 -0.00072 0.00000 -0.00081 -0.00081 2.02953 R12 2.61491 -0.00800 0.00000 -0.00004 0.00001 2.61491 R13 2.03278 -0.00104 0.00000 -0.00032 -0.00032 2.03246 R14 2.03222 -0.00083 0.00000 -0.00141 -0.00175 2.03047 R15 2.03033 -0.00072 0.00000 -0.00081 -0.00081 2.02953 R16 4.08175 0.01334 0.00000 -0.04978 -0.04984 4.03191 A1 2.10001 -0.00091 0.00000 0.00105 0.00087 2.10088 A2 2.07611 -0.00045 0.00000 -0.00515 -0.00448 2.07162 A3 2.00754 0.00114 0.00000 -0.00078 -0.00138 2.00616 A4 2.10443 0.00090 0.00000 -0.00631 -0.00706 2.09737 A5 2.07021 -0.00143 0.00000 -0.00440 -0.00480 2.06541 A6 2.07021 -0.00143 0.00000 -0.00439 -0.00480 2.06541 A7 1.70850 0.00625 0.00000 0.04745 0.04710 1.75560 A8 2.10001 -0.00091 0.00000 0.00102 0.00087 2.10088 A9 2.07611 -0.00045 0.00000 -0.00512 -0.00448 2.07162 A10 1.75802 0.00114 0.00000 -0.00628 -0.00635 1.75166 A11 1.66306 -0.00732 0.00000 -0.03351 -0.03327 1.62980 A12 2.00754 0.00114 0.00000 -0.00078 -0.00138 2.00616 A13 1.70850 0.00625 0.00000 0.04743 0.04710 1.75560 A14 1.66306 -0.00732 0.00000 -0.03348 -0.03327 1.62980 A15 1.75802 0.00114 0.00000 -0.00630 -0.00635 1.75166 A16 2.07611 -0.00045 0.00000 -0.00515 -0.00448 2.07162 A17 2.10001 -0.00091 0.00000 0.00105 0.00087 2.10088 A18 2.00754 0.00114 0.00000 -0.00078 -0.00138 2.00616 A19 2.10443 0.00090 0.00000 -0.00631 -0.00706 2.09737 A20 2.07021 -0.00143 0.00000 -0.00440 -0.00480 2.06541 A21 2.07021 -0.00143 0.00000 -0.00439 -0.00480 2.06541 A22 2.07611 -0.00045 0.00000 -0.00512 -0.00448 2.07162 A23 2.10001 -0.00091 0.00000 0.00102 0.00087 2.10088 A24 2.00754 0.00114 0.00000 -0.00078 -0.00138 2.00616 A25 1.70850 0.00625 0.00000 0.04743 0.04710 1.75560 A26 1.75802 0.00114 0.00000 -0.00630 -0.00635 1.75166 A27 1.66306 -0.00732 0.00000 -0.03348 -0.03327 1.62980 A28 1.70850 0.00625 0.00000 0.04745 0.04710 1.75560 A29 1.66306 -0.00732 0.00000 -0.03351 -0.03327 1.62980 A30 1.75802 0.00114 0.00000 -0.00628 -0.00635 1.75166 D1 -3.08351 -0.00660 0.00000 -0.06153 -0.06151 3.13817 D2 0.35602 0.00111 0.00000 -0.00366 -0.00363 0.35239 D3 -0.42929 -0.00679 0.00000 -0.07294 -0.07316 -0.50245 D4 3.01024 0.00092 0.00000 -0.01507 -0.01529 2.99496 D5 -1.32551 0.01177 0.00000 0.08560 0.08562 -1.23990 D6 3.08351 0.00660 0.00000 0.06169 0.06151 -3.13817 D7 0.42929 0.00679 0.00000 0.07312 0.07316 0.50245 D8 1.51814 0.00407 0.00000 0.02773 0.02774 1.54588 D9 -0.35602 -0.00111 0.00000 0.00382 0.00363 -0.35239 D10 -3.01024 -0.00092 0.00000 0.01525 0.01529 -2.99496 D11 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D12 2.09858 -0.00086 0.00000 -0.00374 -0.00376 2.09481 D13 -2.14718 -0.00134 0.00000 -0.01447 -0.01448 -2.16166 D14 2.14718 0.00134 0.00000 0.01408 0.01448 2.16166 D15 -2.03743 0.00049 0.00000 0.01052 0.01072 -2.02671 D16 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D17 -2.09858 0.00086 0.00000 0.00334 0.00376 -2.09481 D18 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D19 2.03743 -0.00049 0.00000 -0.01094 -0.01072 2.02671 D20 1.32551 -0.01177 0.00000 -0.08541 -0.08562 1.23990 D21 -1.51814 -0.00407 0.00000 -0.02754 -0.02774 -1.54588 D22 -0.42929 -0.00679 0.00000 -0.07294 -0.07316 -0.50245 D23 3.01024 0.00092 0.00000 -0.01507 -0.01529 2.99496 D24 -3.08351 -0.00660 0.00000 -0.06153 -0.06151 3.13817 D25 0.35602 0.00111 0.00000 -0.00366 -0.00363 0.35239 D26 0.42929 0.00679 0.00000 0.07312 0.07316 0.50245 D27 3.08351 0.00660 0.00000 0.06169 0.06151 -3.13817 D28 -3.01024 -0.00092 0.00000 0.01525 0.01529 -2.99496 D29 -0.35602 -0.00111 0.00000 0.00382 0.00363 -0.35239 D30 1.32551 -0.01177 0.00000 -0.08541 -0.08562 1.23990 D31 -1.51814 -0.00407 0.00000 -0.02754 -0.02774 -1.54588 D32 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D33 -2.09858 0.00086 0.00000 0.00334 0.00376 -2.09481 D34 2.14718 0.00134 0.00000 0.01408 0.01448 2.16166 D35 -2.14718 -0.00134 0.00000 -0.01447 -0.01448 -2.16166 D36 2.03743 -0.00049 0.00000 -0.01094 -0.01072 2.02671 D37 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D38 2.09858 -0.00086 0.00000 -0.00374 -0.00376 2.09481 D39 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D40 -2.03743 0.00049 0.00000 0.01052 0.01072 -2.02671 D41 -1.32551 0.01177 0.00000 0.08560 0.08562 -1.23990 D42 1.51814 0.00407 0.00000 0.02773 0.02774 1.54588 Item Value Threshold Converged? Maximum Force 0.013340 0.000450 NO RMS Force 0.004782 0.000300 NO Maximum Displacement 0.151369 0.001800 NO RMS Displacement 0.039379 0.001200 NO Predicted change in Energy=-6.694351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898147 -2.266885 1.385039 2 6 0 -0.512146 -0.987961 1.745766 3 6 0 -0.677939 0.063795 0.861973 4 6 0 0.816703 -0.402698 -0.587394 5 6 0 1.338737 -1.565640 -0.049050 6 6 0 0.596496 -2.733378 -0.064327 7 1 0 -0.768058 -3.086087 2.067253 8 1 0 0.197878 -0.875507 2.545755 9 1 0 2.147723 -1.484073 0.654975 10 1 0 -0.121027 -2.878363 -0.850866 11 1 0 0.997254 -3.637059 0.355416 12 1 0 -1.704435 -2.384166 0.684577 13 1 0 -0.376596 1.057154 1.137400 14 1 0 -1.477760 0.014971 0.146147 15 1 0 0.105648 -0.479227 -1.389296 16 1 0 1.388716 0.506182 -0.574438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383751 0.000000 3 C 2.398783 1.383751 0.000000 4 C 3.210357 2.748091 2.133596 0.000000 5 C 2.748091 2.642129 2.748091 1.383751 0.000000 6 C 2.133596 2.748091 3.210357 2.398783 1.383751 7 H 1.073979 2.137985 3.373808 4.093799 3.350982 8 H 2.117656 1.075529 2.117656 3.228484 2.917337 9 H 3.228484 2.917337 3.228484 2.117656 1.075529 10 H 2.444809 3.235597 3.449675 2.660390 2.120628 11 H 2.555395 3.350982 4.093799 3.373808 2.137985 12 H 1.074478 2.120628 2.660390 3.449675 3.235597 13 H 3.373808 2.137985 1.073979 2.555395 3.350982 14 H 2.660390 2.120628 1.074478 2.444809 3.235597 15 H 3.449675 3.235597 2.444809 1.074478 2.120628 16 H 4.093799 3.350982 2.555395 1.073979 2.137985 6 7 8 9 10 6 C 0.000000 7 H 2.555395 0.000000 8 H 3.228484 2.459403 0.000000 9 H 2.117656 3.614244 2.783397 0.000000 10 H 1.074478 2.996200 3.956029 3.059220 0.000000 11 H 1.073979 2.519977 3.614244 2.459403 1.811433 12 H 2.444809 1.811433 3.059220 3.956029 2.260309 13 H 4.093799 4.264308 2.459403 3.614244 4.416652 14 H 3.449675 3.716300 3.059220 3.956029 3.347558 15 H 2.660390 4.416652 3.956029 3.059220 2.469240 16 H 3.373808 4.953242 3.614244 2.459403 3.716300 11 12 13 14 15 11 H 0.000000 12 H 2.996200 0.000000 13 H 4.953242 3.716300 0.000000 14 H 4.416652 2.469240 1.811433 0.000000 15 H 3.716300 3.347558 2.996200 2.260309 0.000000 16 H 4.264308 4.416652 2.519977 2.996200 1.811433 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 -1.199392 1.066798 -0.191828 2 6 0 0.000000 1.321064 0.449714 3 6 0 1.199392 1.066798 -0.191828 4 6 0 1.199392 -1.066798 -0.191828 5 6 0 0.000000 -1.321064 0.449714 6 6 0 -1.199392 -1.066798 -0.191828 7 1 0 -2.132154 1.259988 0.304219 8 1 0 0.000000 1.391698 1.522922 9 1 0 0.000000 -1.391698 1.522922 10 1 0 -1.234620 -1.130154 -1.263857 11 1 0 -2.132154 -1.259988 0.304219 12 1 0 -1.234620 1.130154 -1.263857 13 1 0 2.132154 1.259988 0.304219 14 1 0 1.234620 1.130154 -1.263857 15 1 0 1.234620 -1.130154 -1.263857 16 1 0 2.132154 -1.259988 0.304219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5276217 3.8855976 2.4594308 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2875692005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.599064671 A.U. after 10 cycles Convg = 0.6991D-08 -V/T = 2.0016 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 0.004923716 0.003252776 0.003643085 2 6 -0.020064366 0.002016237 0.000536994 3 6 0.004406328 -0.002223273 0.004872056 4 6 0.004037526 -0.002108167 0.005229686 5 6 0.000757050 -0.004482340 -0.019653699 6 6 0.004554914 0.003367883 0.004000715 7 1 0.000917367 0.000421851 -0.000138413 8 1 -0.001915067 0.000422888 0.001078076 9 1 0.001120123 -0.000524426 -0.001865172 10 1 0.000577171 -0.000258817 -0.000293136 11 1 0.000014484 0.000703650 0.000737119 12 1 -0.000347583 0.000029808 0.000603605 13 1 0.000821111 -0.000596921 0.000090226 14 1 -0.000322877 0.000291298 0.000544920 15 1 0.000601877 0.000002673 -0.000351822 16 1 -0.000081772 -0.000315122 0.000965759 ------------------------------------------------------------------- Cartesian Forces: Max 0.020064366 RMS 0.004615109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008266184 RMS 0.002681321 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00622 0.01512 0.01952 0.02060 0.03467 Eigenvalues --- 0.04130 0.04533 0.05351 0.06045 0.06074 Eigenvalues --- 0.06174 0.06488 0.06752 0.07357 0.07880 Eigenvalues --- 0.07987 0.08058 0.08131 0.08198 0.08603 Eigenvalues --- 0.09666 0.10724 0.14986 0.14993 0.15291 Eigenvalues --- 0.18457 0.18753 0.29170 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36058 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.36580 0.39146 0.41229 Eigenvalues --- 0.43320 0.468931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21914 0.21914 0.21601 0.21601 0.21601 D19 D37 D16 D38 D12 1 0.21601 0.21287 0.21287 0.20932 0.20932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08934 0.00353 0.00000 0.00622 2 R2 0.00567 0.00000 0.00000 0.01512 3 R3 0.00471 0.00000 -0.00572 0.01952 4 R4 -0.08934 -0.00353 0.00000 0.02060 5 R5 0.00000 0.00000 -0.00861 0.03467 6 R6 0.53933 0.00000 0.00000 0.04130 7 R7 -0.00567 0.00000 0.00000 0.04533 8 R8 -0.00471 0.00000 0.00000 0.05351 9 R9 -0.08934 0.00353 0.00000 0.06045 10 R10 -0.00471 0.00000 0.00000 0.06074 11 R11 -0.00567 0.00000 0.00006 0.06174 12 R12 0.08934 -0.00353 0.00000 0.06488 13 R13 0.00000 0.00000 0.00000 0.06752 14 R14 0.00471 0.00000 -0.00541 0.07357 15 R15 0.00567 0.00000 0.00000 0.07880 16 R16 -0.53933 0.00000 0.00000 0.07987 17 A1 -0.04660 -0.01327 0.00000 0.08058 18 A2 -0.03856 0.01118 0.00258 0.08131 19 A3 -0.02310 -0.00139 0.00000 0.08198 20 A4 0.00000 0.00000 0.00000 0.08603 21 A5 -0.01633 0.00459 0.00000 0.09666 22 A6 0.01633 -0.00459 0.00031 0.10724 23 A7 -0.09853 -0.01096 0.00000 0.14986 24 A8 0.04660 0.01327 0.00000 0.14993 25 A9 0.03856 -0.01118 0.00000 0.15291 26 A10 -0.05434 -0.01088 -0.01036 0.18457 27 A11 -0.07224 0.01462 0.00000 0.18753 28 A12 0.02310 0.00139 0.01248 0.29170 29 A13 -0.09853 0.01096 0.00000 0.36030 30 A14 -0.07224 -0.01462 0.00000 0.36030 31 A15 -0.05434 0.01088 0.00000 0.36030 32 A16 0.03856 0.01118 -0.00027 0.36031 33 A17 0.04660 -0.01327 0.00000 0.36058 34 A18 0.02310 -0.00139 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01633 0.00459 -0.00059 0.36063 37 A21 -0.01633 -0.00459 0.00000 0.36369 38 A22 -0.03856 -0.01118 -0.00166 0.36580 39 A23 -0.04660 0.01327 0.00000 0.39146 40 A24 -0.02310 0.00139 0.00000 0.41229 41 A25 0.09853 0.01096 0.00000 0.43320 42 A26 0.05434 0.01088 -0.01495 0.46893 43 A27 0.07224 -0.01462 0.000001000.00000 44 A28 0.09853 -0.01096 0.000001000.00000 45 A29 0.07224 0.01462 0.000001000.00000 46 A30 0.05434 -0.01088 0.000001000.00000 47 D1 0.16894 -0.08336 0.000001000.00000 48 D2 0.16567 -0.08244 0.000001000.00000 49 D3 -0.07822 -0.09136 0.000001000.00000 50 D4 -0.08150 -0.09044 0.000001000.00000 51 D5 0.05361 -0.09891 0.000001000.00000 52 D6 0.16894 -0.08336 0.000001000.00000 53 D7 -0.07822 -0.09136 0.000001000.00000 54 D8 0.05034 -0.09799 0.000001000.00000 55 D9 0.16567 -0.08244 0.000001000.00000 56 D10 -0.08150 -0.09044 0.000001000.00000 57 D11 0.00000 0.19950 0.000001000.00000 58 D12 0.00438 0.20932 0.000001000.00000 59 D13 0.00288 0.20619 0.000001000.00000 60 D14 -0.00288 0.20619 0.000001000.00000 61 D15 0.00150 0.21601 0.000001000.00000 62 D16 0.00000 0.21287 0.000001000.00000 63 D17 -0.00438 0.20932 0.000001000.00000 64 D18 0.00000 0.21914 0.000001000.00000 65 D19 -0.00150 0.21601 0.000001000.00000 66 D20 -0.05361 -0.09891 0.000001000.00000 67 D21 -0.05034 -0.09799 0.000001000.00000 68 D22 0.07822 -0.09136 0.000001000.00000 69 D23 0.08150 -0.09044 0.000001000.00000 70 D24 -0.16894 -0.08336 0.000001000.00000 71 D25 -0.16567 -0.08244 0.000001000.00000 72 D26 0.07822 -0.09136 0.000001000.00000 73 D27 -0.16894 -0.08336 0.000001000.00000 74 D28 0.08150 -0.09044 0.000001000.00000 75 D29 -0.16567 -0.08244 0.000001000.00000 76 D30 0.05361 -0.09891 0.000001000.00000 77 D31 0.05034 -0.09799 0.000001000.00000 78 D32 0.00000 0.19950 0.000001000.00000 79 D33 0.00438 0.20932 0.000001000.00000 80 D34 0.00288 0.20619 0.000001000.00000 81 D35 -0.00288 0.20619 0.000001000.00000 82 D36 0.00150 0.21601 0.000001000.00000 83 D37 0.00000 0.21287 0.000001000.00000 84 D38 -0.00438 0.20932 0.000001000.00000 85 D39 0.00000 0.21914 0.000001000.00000 86 D40 -0.00150 0.21601 0.000001000.00000 87 D41 -0.05361 -0.09891 0.000001000.00000 88 D42 -0.05034 -0.09799 0.000001000.00000 RFO step: Lambda0=6.217625270D-03 Lambda=-5.20299758D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.03747050 RMS(Int)= 0.00095147 Iteration 2 RMS(Cart)= 0.00148131 RMS(Int)= 0.00026705 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00026704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026704 ClnCor: largest displacement from symmetrization is 5.30D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 -0.00451 0.00000 -0.00121 -0.00124 2.61367 R2 2.02953 -0.00030 0.00000 -0.00045 -0.00045 2.02908 R3 2.03047 -0.00014 0.00000 -0.00014 0.00008 2.03055 R4 2.61491 -0.00451 0.00000 -0.00121 -0.00124 2.61367 R5 2.03246 -0.00042 0.00000 0.00103 0.00103 2.03349 R6 4.03191 0.00827 0.00000 -0.04072 -0.04069 3.99123 R7 2.02953 -0.00030 0.00000 -0.00045 -0.00045 2.02908 R8 2.03047 -0.00014 0.00000 -0.00014 0.00008 2.03055 R9 2.61491 -0.00451 0.00000 -0.00121 -0.00124 2.61367 R10 2.03047 -0.00014 0.00000 -0.00014 0.00008 2.03055 R11 2.02953 -0.00030 0.00000 -0.00045 -0.00045 2.02908 R12 2.61491 -0.00451 0.00000 -0.00121 -0.00124 2.61367 R13 2.03246 -0.00042 0.00000 0.00103 0.00103 2.03349 R14 2.03047 -0.00014 0.00000 -0.00014 0.00008 2.03055 R15 2.02953 -0.00030 0.00000 -0.00045 -0.00045 2.02908 R16 4.03191 0.00827 0.00000 -0.04072 -0.04069 3.99123 A1 2.10088 -0.00086 0.00000 -0.00549 -0.00579 2.09509 A2 2.07162 -0.00011 0.00000 -0.00341 -0.00337 2.06825 A3 2.00616 0.00048 0.00000 -0.00385 -0.00381 2.00235 A4 2.09737 0.00207 0.00000 0.00403 0.00354 2.10091 A5 2.06541 -0.00159 0.00000 -0.00740 -0.00746 2.05795 A6 2.06541 -0.00159 0.00000 -0.00741 -0.00746 2.05795 A7 1.75560 0.00294 0.00000 0.04098 0.04013 1.79573 A8 2.10088 -0.00086 0.00000 -0.00548 -0.00579 2.09509 A9 2.07162 -0.00011 0.00000 -0.00343 -0.00337 2.06825 A10 1.75166 0.00131 0.00000 0.00302 0.00333 1.75500 A11 1.62980 -0.00342 0.00000 -0.01973 -0.01958 1.61022 A12 2.00616 0.00048 0.00000 -0.00385 -0.00381 2.00235 A13 1.75560 0.00294 0.00000 0.04100 0.04013 1.79573 A14 1.62980 -0.00342 0.00000 -0.01975 -0.01958 1.61022 A15 1.75166 0.00131 0.00000 0.00304 0.00333 1.75500 A16 2.07162 -0.00011 0.00000 -0.00341 -0.00337 2.06825 A17 2.10088 -0.00086 0.00000 -0.00549 -0.00579 2.09509 A18 2.00616 0.00048 0.00000 -0.00385 -0.00381 2.00235 A19 2.09737 0.00207 0.00000 0.00403 0.00354 2.10091 A20 2.06541 -0.00159 0.00000 -0.00740 -0.00746 2.05795 A21 2.06541 -0.00159 0.00000 -0.00741 -0.00746 2.05795 A22 2.07162 -0.00011 0.00000 -0.00343 -0.00337 2.06825 A23 2.10088 -0.00086 0.00000 -0.00548 -0.00579 2.09509 A24 2.00616 0.00048 0.00000 -0.00385 -0.00381 2.00235 A25 1.75560 0.00294 0.00000 0.04100 0.04013 1.79573 A26 1.75166 0.00131 0.00000 0.00304 0.00333 1.75500 A27 1.62980 -0.00342 0.00000 -0.01975 -0.01958 1.61022 A28 1.75560 0.00294 0.00000 0.04098 0.04013 1.79573 A29 1.62980 -0.00342 0.00000 -0.01973 -0.01958 1.61022 A30 1.75166 0.00131 0.00000 0.00302 0.00333 1.75500 D1 3.13817 -0.00315 0.00000 -0.05010 -0.05044 3.08773 D2 0.35239 0.00066 0.00000 -0.01497 -0.01510 0.33729 D3 -0.50245 -0.00410 0.00000 -0.07955 -0.07939 -0.58184 D4 2.99496 -0.00029 0.00000 -0.04441 -0.04404 2.95092 D5 -1.23990 0.00642 0.00000 0.07950 0.07985 -1.16004 D6 -3.13817 0.00315 0.00000 0.05000 0.05044 -3.08773 D7 0.50245 0.00410 0.00000 0.07943 0.07939 0.58184 D8 1.54588 0.00261 0.00000 0.04436 0.04451 1.59039 D9 -0.35239 -0.00066 0.00000 0.01486 0.01510 -0.33729 D10 -2.99496 0.00029 0.00000 0.04429 0.04404 -2.95092 D11 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D12 2.09481 -0.00045 0.00000 -0.00110 -0.00166 2.09316 D13 -2.16166 -0.00055 0.00000 -0.00919 -0.00957 -2.17123 D14 2.16166 0.00055 0.00000 0.00946 0.00957 2.17123 D15 -2.02671 0.00010 0.00000 0.00823 0.00792 -2.01880 D16 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D17 -2.09481 0.00045 0.00000 0.00138 0.00166 -2.09316 D18 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D19 2.02671 -0.00010 0.00000 -0.00794 -0.00792 2.01880 D20 1.23990 -0.00642 0.00000 -0.07963 -0.07985 1.16004 D21 -1.54588 -0.00261 0.00000 -0.04449 -0.04451 -1.59039 D22 -0.50245 -0.00410 0.00000 -0.07955 -0.07939 -0.58184 D23 2.99496 -0.00029 0.00000 -0.04441 -0.04404 2.95092 D24 3.13817 -0.00315 0.00000 -0.05010 -0.05044 3.08773 D25 0.35239 0.00066 0.00000 -0.01497 -0.01510 0.33729 D26 0.50245 0.00410 0.00000 0.07943 0.07939 0.58184 D27 -3.13817 0.00315 0.00000 0.05000 0.05044 -3.08773 D28 -2.99496 0.00029 0.00000 0.04429 0.04404 -2.95092 D29 -0.35239 -0.00066 0.00000 0.01486 0.01510 -0.33729 D30 1.23990 -0.00642 0.00000 -0.07963 -0.07985 1.16004 D31 -1.54588 -0.00261 0.00000 -0.04449 -0.04451 -1.59039 D32 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D33 -2.09481 0.00045 0.00000 0.00138 0.00166 -2.09316 D34 2.16166 0.00055 0.00000 0.00946 0.00957 2.17123 D35 -2.16166 -0.00055 0.00000 -0.00919 -0.00957 -2.17123 D36 2.02671 -0.00010 0.00000 -0.00794 -0.00792 2.01880 D37 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D38 2.09481 -0.00045 0.00000 -0.00110 -0.00166 2.09316 D39 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D40 -2.02671 0.00010 0.00000 0.00823 0.00792 -2.01880 D41 -1.23990 0.00642 0.00000 0.07950 0.07985 -1.16004 D42 1.54588 0.00261 0.00000 0.04436 0.04451 1.59039 Item Value Threshold Converged? Maximum Force 0.008266 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.172076 0.001800 NO RMS Displacement 0.037387 0.001200 NO Predicted change in Energy=-2.806585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886647 -2.269358 1.381847 2 6 0 -0.557664 -0.980385 1.760359 3 6 0 -0.666320 0.062586 0.858497 4 6 0 0.813240 -0.399200 -0.576244 5 6 0 1.354104 -1.577067 -0.093498 6 6 0 0.592913 -2.731143 -0.052894 7 1 0 -0.753373 -3.082354 2.070466 8 1 0 0.106820 -0.855298 2.597468 9 1 0 2.201444 -1.509051 0.566293 10 1 0 -0.141186 -2.888504 -0.821617 11 1 0 1.001728 -3.630139 0.368531 12 1 0 -1.680078 -2.408200 0.670659 13 1 0 -0.362696 1.052581 1.142477 14 1 0 -1.450083 0.026072 0.124344 15 1 0 0.088809 -0.454232 -1.367932 16 1 0 1.392405 0.504796 -0.559459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383095 0.000000 3 C 2.400083 1.383095 0.000000 4 C 3.197065 2.770716 2.112067 0.000000 5 C 2.770716 2.729042 2.770716 1.383095 0.000000 6 C 2.112067 2.770716 3.197065 2.400083 1.383095 7 H 1.073742 2.133716 3.371513 4.081503 3.374920 8 H 2.112883 1.076075 2.112883 3.283215 3.052534 9 H 3.283215 3.052534 3.283215 2.112883 1.076075 10 H 2.407137 3.237433 3.436202 2.677270 2.117998 11 H 2.538601 3.374920 4.081503 3.371513 2.133716 12 H 1.074522 2.117998 2.677270 3.436202 3.237433 13 H 3.371513 2.133716 1.073742 2.538601 3.374920 14 H 2.677270 2.117998 1.074522 2.407137 3.237433 15 H 3.436202 3.237433 2.407137 1.074522 2.117998 16 H 4.081503 3.374920 2.538601 1.073742 2.133716 6 7 8 9 10 6 C 0.000000 7 H 2.538601 0.000000 8 H 3.283215 2.444881 0.000000 9 H 2.112883 3.669982 2.990070 0.000000 10 H 1.074522 2.962515 3.985671 3.052392 0.000000 11 H 1.073742 2.505401 3.669982 2.444881 1.809067 12 H 2.407137 1.809067 3.052392 3.985671 2.196763 13 H 4.081503 4.255759 2.444881 3.669982 4.408955 14 H 3.436202 3.732976 3.052392 3.985671 3.332088 15 H 2.677270 4.408955 3.985671 3.052392 2.505402 16 H 3.371513 4.938473 3.669982 2.444881 3.732976 11 12 13 14 15 11 H 0.000000 12 H 2.962515 0.000000 13 H 4.938473 3.732976 0.000000 14 H 4.408955 2.505402 1.809067 0.000000 15 H 3.732976 3.332088 2.962515 2.196763 0.000000 16 H 4.255759 4.408955 2.505401 2.962515 1.809067 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 1.200042 1.056033 0.183999 2 6 0 0.000000 1.364521 -0.430563 3 6 0 -1.200042 1.056033 0.183999 4 6 0 -1.200042 -1.056033 0.183999 5 6 0 0.000000 -1.364521 -0.430563 6 6 0 1.200042 -1.056033 0.183999 7 1 0 2.127879 1.252700 -0.319351 8 1 0 0.000000 1.495035 -1.498693 9 1 0 0.000000 -1.495035 -1.498693 10 1 0 1.252701 -1.098381 1.256394 11 1 0 2.127879 -1.252700 -0.319351 12 1 0 1.252701 1.098381 1.256394 13 1 0 -2.127879 1.252700 -0.319351 14 1 0 -1.252701 1.098381 1.256394 15 1 0 -1.252701 -1.098381 1.256394 16 1 0 -2.127879 -1.252700 -0.319351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499447 3.8496171 2.4342122 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0326629486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602089696 A.U. after 12 cycles Convg = 0.2614D-08 -V/T = 2.0015 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 0.000805825 0.000918666 0.002542477 2 6 -0.006110190 0.000212942 -0.001623518 3 6 0.000730152 0.000117751 0.002722224 4 6 0.002640460 -0.000478476 0.000869784 5 6 -0.001593128 -0.001196879 -0.006003749 6 6 0.002716132 0.000322440 0.000690037 7 1 -0.000011358 0.000234337 0.000462621 8 1 -0.001191152 0.000250040 0.000612663 9 1 0.000637630 -0.000320741 -0.001160721 10 1 0.000562965 -0.000416646 -0.000308421 11 1 0.000511872 0.000071032 -0.000044759 12 1 -0.000410741 -0.000112742 0.000635790 13 1 -0.000034448 -0.000010051 0.000517469 14 1 -0.000358253 0.000442793 0.000511113 15 1 0.000615453 0.000138890 -0.000433098 16 1 0.000488781 -0.000173356 0.000010088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110190 RMS 0.001574493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004696582 RMS 0.001124336 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 5 6 7 Eigenvalues --- 0.00608 0.01441 0.01889 0.02081 0.03573 Eigenvalues --- 0.04201 0.04369 0.05337 0.05909 0.06026 Eigenvalues --- 0.06226 0.06483 0.06655 0.07356 0.07914 Eigenvalues --- 0.08098 0.08227 0.08270 0.08385 0.08620 Eigenvalues --- 0.09932 0.10975 0.14816 0.14838 0.15833 Eigenvalues --- 0.18158 0.19082 0.28714 0.36030 0.36030 Eigenvalues --- 0.36030 0.36031 0.36058 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.36572 0.39264 0.41371 Eigenvalues --- 0.43194 0.466811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21872 0.21872 0.21555 0.21555 0.21555 D19 D37 D16 D38 D12 1 0.21555 0.21238 0.21238 0.21047 0.21047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08895 0.00327 0.00000 0.00608 2 R2 0.00567 0.00000 0.00000 0.01441 3 R3 0.00471 0.00000 -0.00268 0.01889 4 R4 -0.08895 -0.00327 0.00000 0.02081 5 R5 0.00000 0.00000 -0.00257 0.03573 6 R6 0.54112 0.00000 0.00000 0.04201 7 R7 -0.00567 0.00000 0.00000 0.04369 8 R8 -0.00471 0.00000 0.00000 0.05337 9 R9 -0.08895 0.00327 0.00004 0.05909 10 R10 -0.00471 0.00000 0.00000 0.06026 11 R11 -0.00567 0.00000 0.00000 0.06226 12 R12 0.08895 -0.00327 0.00000 0.06483 13 R13 0.00000 0.00000 0.00000 0.06655 14 R14 0.00471 0.00000 0.00049 0.07356 15 R15 0.00567 0.00000 0.00000 0.07914 16 R16 -0.54112 0.00000 0.00000 0.08098 17 A1 -0.05038 -0.01201 0.00000 0.08227 18 A2 -0.04094 0.01015 0.00000 0.08270 19 A3 -0.02362 -0.00133 0.00042 0.08385 20 A4 0.00000 0.00000 0.00000 0.08620 21 A5 -0.01538 0.00500 0.00000 0.09932 22 A6 0.01538 -0.00500 0.00019 0.10975 23 A7 -0.09841 -0.00992 0.00000 0.14816 24 A8 0.05038 0.01201 0.00000 0.14838 25 A9 0.04094 -0.01015 0.00000 0.15833 26 A10 -0.05601 -0.01055 0.00311 0.18158 27 A11 -0.07179 0.01424 0.00000 0.19082 28 A12 0.02362 0.00133 0.00792 0.28714 29 A13 -0.09841 0.00992 0.00000 0.36030 30 A14 -0.07179 -0.01424 0.00000 0.36030 31 A15 -0.05601 0.01055 0.00000 0.36030 32 A16 0.04094 0.01015 -0.00026 0.36031 33 A17 0.05038 -0.01201 0.00000 0.36058 34 A18 0.02362 -0.00133 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01538 0.00500 0.00021 0.36064 37 A21 -0.01538 -0.00500 0.00000 0.36369 38 A22 -0.04094 -0.01015 -0.00121 0.36572 39 A23 -0.05038 0.01201 0.00000 0.39264 40 A24 -0.02362 0.00133 0.00000 0.41371 41 A25 0.09841 0.00992 0.00000 0.43194 42 A26 0.05601 0.01055 -0.00479 0.46681 43 A27 0.07179 -0.01424 0.000001000.00000 44 A28 0.09841 -0.00992 0.000001000.00000 45 A29 0.07179 0.01424 0.000001000.00000 46 A30 0.05601 -0.01055 0.000001000.00000 47 D1 0.16730 -0.08324 0.000001000.00000 48 D2 0.16394 -0.08215 0.000001000.00000 49 D3 -0.07805 -0.09012 0.000001000.00000 50 D4 -0.08141 -0.08903 0.000001000.00000 51 D5 0.05170 -0.09781 0.000001000.00000 52 D6 0.16730 -0.08324 0.000001000.00000 53 D7 -0.07805 -0.09012 0.000001000.00000 54 D8 0.04834 -0.09671 0.000001000.00000 55 D9 0.16394 -0.08215 0.000001000.00000 56 D10 -0.08141 -0.08903 0.000001000.00000 57 D11 0.00000 0.20223 0.000001000.00000 58 D12 0.00460 0.21047 0.000001000.00000 59 D13 0.00517 0.20731 0.000001000.00000 60 D14 -0.00517 0.20731 0.000001000.00000 61 D15 -0.00057 0.21555 0.000001000.00000 62 D16 0.00000 0.21238 0.000001000.00000 63 D17 -0.00460 0.21047 0.000001000.00000 64 D18 0.00000 0.21872 0.000001000.00000 65 D19 0.00057 0.21555 0.000001000.00000 66 D20 -0.05170 -0.09781 0.000001000.00000 67 D21 -0.04834 -0.09671 0.000001000.00000 68 D22 0.07805 -0.09012 0.000001000.00000 69 D23 0.08141 -0.08903 0.000001000.00000 70 D24 -0.16730 -0.08324 0.000001000.00000 71 D25 -0.16394 -0.08215 0.000001000.00000 72 D26 0.07805 -0.09012 0.000001000.00000 73 D27 -0.16730 -0.08324 0.000001000.00000 74 D28 0.08141 -0.08903 0.000001000.00000 75 D29 -0.16394 -0.08215 0.000001000.00000 76 D30 0.05170 -0.09781 0.000001000.00000 77 D31 0.04834 -0.09671 0.000001000.00000 78 D32 0.00000 0.20223 0.000001000.00000 79 D33 0.00460 0.21047 0.000001000.00000 80 D34 0.00517 0.20731 0.000001000.00000 81 D35 -0.00517 0.20731 0.000001000.00000 82 D36 -0.00057 0.21555 0.000001000.00000 83 D37 0.00000 0.21238 0.000001000.00000 84 D38 -0.00460 0.21047 0.000001000.00000 85 D39 0.00000 0.21872 0.000001000.00000 86 D40 0.00057 0.21555 0.000001000.00000 87 D41 -0.05170 -0.09781 0.000001000.00000 88 D42 -0.04834 -0.09671 0.000001000.00000 RFO step: Lambda0=6.081531587D-03 Lambda=-8.72341686D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01959764 RMS(Int)= 0.00025091 Iteration 2 RMS(Cart)= 0.00030881 RMS(Int)= 0.00008579 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008579 ClnCor: largest displacement from symmetrization is 8.58D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 -0.00101 0.00000 0.00132 0.00137 2.61504 R2 2.02908 0.00012 0.00000 0.00062 0.00062 2.02970 R3 2.03055 -0.00010 0.00000 -0.00017 -0.00054 2.03001 R4 2.61367 -0.00101 0.00000 0.00132 0.00137 2.61504 R5 2.03349 -0.00023 0.00000 0.00070 0.00070 2.03419 R6 3.99123 0.00470 0.00000 -0.00525 -0.00530 3.98592 R7 2.02908 0.00012 0.00000 0.00062 0.00062 2.02970 R8 2.03055 -0.00010 0.00000 -0.00017 -0.00054 2.03001 R9 2.61367 -0.00101 0.00000 0.00132 0.00137 2.61504 R10 2.03055 -0.00010 0.00000 -0.00017 -0.00054 2.03001 R11 2.02908 0.00012 0.00000 0.00062 0.00062 2.02970 R12 2.61367 -0.00101 0.00000 0.00132 0.00137 2.61504 R13 2.03349 -0.00023 0.00000 0.00070 0.00070 2.03419 R14 2.03055 -0.00010 0.00000 -0.00017 -0.00054 2.03001 R15 2.02908 0.00012 0.00000 0.00062 0.00062 2.02970 R16 3.99123 0.00470 0.00000 -0.00525 -0.00530 3.98592 A1 2.09509 -0.00052 0.00000 -0.00577 -0.00583 2.08926 A2 2.06825 0.00008 0.00000 0.00042 0.00061 2.06886 A3 2.00235 0.00005 0.00000 -0.00405 -0.00443 1.99792 A4 2.10091 0.00238 0.00000 0.01035 0.01006 2.11097 A5 2.05795 -0.00130 0.00000 -0.00521 -0.00507 2.05288 A6 2.05795 -0.00130 0.00000 -0.00520 -0.00507 2.05288 A7 1.79573 0.00046 0.00000 0.01396 0.01368 1.80941 A8 2.09509 -0.00052 0.00000 -0.00580 -0.00583 2.08926 A9 2.06825 0.00008 0.00000 0.00044 0.00061 2.06886 A10 1.75500 0.00106 0.00000 0.00602 0.00622 1.76122 A11 1.61022 -0.00078 0.00000 -0.00195 -0.00177 1.60845 A12 2.00235 0.00005 0.00000 -0.00405 -0.00443 1.99792 A13 1.79573 0.00046 0.00000 0.01394 0.01368 1.80941 A14 1.61022 -0.00078 0.00000 -0.00192 -0.00177 1.60845 A15 1.75500 0.00106 0.00000 0.00599 0.00622 1.76122 A16 2.06825 0.00008 0.00000 0.00042 0.00061 2.06886 A17 2.09509 -0.00052 0.00000 -0.00577 -0.00583 2.08926 A18 2.00235 0.00005 0.00000 -0.00405 -0.00443 1.99792 A19 2.10091 0.00238 0.00000 0.01035 0.01006 2.11097 A20 2.05795 -0.00130 0.00000 -0.00521 -0.00507 2.05288 A21 2.05795 -0.00130 0.00000 -0.00520 -0.00507 2.05288 A22 2.06825 0.00008 0.00000 0.00044 0.00061 2.06886 A23 2.09509 -0.00052 0.00000 -0.00580 -0.00583 2.08926 A24 2.00235 0.00005 0.00000 -0.00405 -0.00443 1.99792 A25 1.79573 0.00046 0.00000 0.01394 0.01368 1.80941 A26 1.75500 0.00106 0.00000 0.00599 0.00622 1.76122 A27 1.61022 -0.00078 0.00000 -0.00192 -0.00177 1.60845 A28 1.79573 0.00046 0.00000 0.01396 0.01368 1.80941 A29 1.61022 -0.00078 0.00000 -0.00195 -0.00177 1.60845 A30 1.75500 0.00106 0.00000 0.00602 0.00622 1.76122 D1 3.08773 -0.00072 0.00000 -0.01847 -0.01854 3.06919 D2 0.33729 0.00024 0.00000 -0.01704 -0.01708 0.32022 D3 -0.58184 -0.00150 0.00000 -0.03916 -0.03940 -0.62123 D4 2.95092 -0.00054 0.00000 -0.03772 -0.03793 2.91298 D5 -1.16004 0.00212 0.00000 0.03327 0.03318 -1.12686 D6 -3.08773 0.00072 0.00000 0.01865 0.01854 -3.06919 D7 0.58184 0.00150 0.00000 0.03935 0.03940 0.62123 D8 1.59039 0.00116 0.00000 0.03183 0.03172 1.62211 D9 -0.33729 -0.00024 0.00000 0.01721 0.01708 -0.32022 D10 -2.95092 0.00054 0.00000 0.03791 0.03793 -2.91298 D11 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D12 2.09316 -0.00005 0.00000 0.00214 0.00258 2.09574 D13 -2.17123 -0.00004 0.00000 -0.00165 -0.00154 -2.17277 D14 2.17123 0.00004 0.00000 0.00121 0.00154 2.17277 D15 -2.01880 -0.00002 0.00000 0.00357 0.00412 -2.01467 D16 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D17 -2.09316 0.00005 0.00000 -0.00258 -0.00258 -2.09574 D18 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D19 2.01880 0.00002 0.00000 -0.00402 -0.00412 2.01467 D20 1.16004 -0.00212 0.00000 -0.03307 -0.03318 1.12686 D21 -1.59039 -0.00116 0.00000 -0.03163 -0.03172 -1.62211 D22 -0.58184 -0.00150 0.00000 -0.03916 -0.03940 -0.62123 D23 2.95092 -0.00054 0.00000 -0.03772 -0.03793 2.91298 D24 3.08773 -0.00072 0.00000 -0.01847 -0.01854 3.06919 D25 0.33729 0.00024 0.00000 -0.01704 -0.01708 0.32022 D26 0.58184 0.00150 0.00000 0.03935 0.03940 0.62123 D27 -3.08773 0.00072 0.00000 0.01865 0.01854 -3.06919 D28 -2.95092 0.00054 0.00000 0.03791 0.03793 -2.91298 D29 -0.33729 -0.00024 0.00000 0.01721 0.01708 -0.32022 D30 1.16004 -0.00212 0.00000 -0.03307 -0.03318 1.12686 D31 -1.59039 -0.00116 0.00000 -0.03163 -0.03172 -1.62211 D32 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D33 -2.09316 0.00005 0.00000 -0.00258 -0.00258 -2.09574 D34 2.17123 0.00004 0.00000 0.00121 0.00154 2.17277 D35 -2.17123 -0.00004 0.00000 -0.00165 -0.00154 -2.17277 D36 2.01880 0.00002 0.00000 -0.00402 -0.00412 2.01467 D37 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D38 2.09316 -0.00005 0.00000 0.00214 0.00258 2.09574 D39 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D40 -2.01880 -0.00002 0.00000 0.00357 0.00412 -2.01467 D41 -1.16004 0.00212 0.00000 0.03327 0.03318 -1.12686 D42 1.59039 0.00116 0.00000 0.03183 0.03172 1.62211 Item Value Threshold Converged? Maximum Force 0.004697 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.094044 0.001800 NO RMS Displacement 0.019635 0.001200 NO Predicted change in Energy=-4.461083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884659 -2.273446 1.383147 2 6 0 -0.579757 -0.977914 1.762069 3 6 0 -0.663584 0.066413 0.858020 4 6 0 0.814009 -0.394759 -0.574814 5 6 0 1.356079 -1.582108 -0.115126 6 6 0 0.592935 -2.734618 -0.049687 7 1 0 -0.748877 -3.078166 2.081440 8 1 0 0.057054 -0.845584 2.619796 9 1 0 2.224749 -1.522144 0.517765 10 1 0 -0.143168 -2.906718 -0.812917 11 1 0 1.013538 -3.628234 0.372412 12 1 0 -1.677414 -2.427865 0.674854 13 1 0 -0.358584 1.052710 1.154362 14 1 0 -1.443788 0.044837 0.119914 15 1 0 0.090458 -0.434017 -1.367857 16 1 0 1.403831 0.502642 -0.554666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383817 0.000000 3 C 2.408230 1.383817 0.000000 4 C 3.201335 2.782746 2.109259 0.000000 5 C 2.782746 2.763399 2.782746 1.383817 0.000000 6 C 2.109259 2.782746 3.201335 2.408230 1.383817 7 H 1.074069 2.131117 3.375264 4.086437 3.390270 8 H 2.110667 1.076446 2.110667 3.313874 3.116045 9 H 3.313874 3.116045 3.313874 2.110667 1.076446 10 H 2.402819 3.246760 3.449982 2.698670 2.118783 11 H 2.541690 3.390270 4.086437 3.375264 2.131117 12 H 1.074237 2.118783 2.698670 3.449982 3.246760 13 H 3.375264 2.131117 1.074069 2.541690 3.390270 14 H 2.698670 2.118783 1.074237 2.402819 3.246760 15 H 3.449982 3.246760 2.402819 1.074237 2.118783 16 H 4.086437 3.390270 2.541690 1.074069 2.131117 6 7 8 9 10 6 C 0.000000 7 H 2.541690 0.000000 8 H 3.313874 2.433880 0.000000 9 H 2.110667 3.702531 3.094378 0.000000 10 H 1.074237 2.962023 4.008975 3.048736 0.000000 11 H 1.074069 2.515841 3.702531 2.433880 1.806532 12 H 2.402819 1.806532 3.048736 4.008975 2.190131 13 H 4.086437 4.251581 2.433880 3.702531 4.426473 14 H 3.449982 3.752817 3.048736 4.008975 3.357599 15 H 2.698670 4.426473 4.008975 3.048736 2.544955 16 H 3.375264 4.940182 3.702531 2.433880 3.752817 11 12 13 14 15 11 H 0.000000 12 H 2.962023 0.000000 13 H 4.940182 3.752817 0.000000 14 H 4.426473 2.544955 1.806532 0.000000 15 H 3.752817 3.357599 2.962023 2.190131 0.000000 16 H 4.251581 4.426473 2.515841 2.962023 1.806532 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 1.204115 1.054630 0.179790 2 6 0 0.000000 1.381699 -0.418610 3 6 0 -1.204115 1.054630 0.179790 4 6 0 -1.204115 -1.054630 0.179790 5 6 0 0.000000 -1.381699 -0.418610 6 6 0 1.204115 -1.054630 0.179790 7 1 0 2.125790 1.257921 -0.332862 8 1 0 0.000000 1.547189 -1.482259 9 1 0 0.000000 -1.547189 -1.482259 10 1 0 1.272477 -1.095066 1.251086 11 1 0 2.125790 -1.257921 -0.332862 12 1 0 1.272477 1.095066 1.251086 13 1 0 -2.125790 1.257921 -0.332862 14 1 0 -1.272477 1.095066 1.251086 15 1 0 -1.272477 -1.095066 1.251086 16 1 0 -2.125790 -1.257921 -0.332862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416728 3.8234023 2.4113449 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5764489671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602609890 A.U. after 10 cycles Convg = 0.1972D-08 -V/T = 2.0016 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 -0.000763014 0.001136363 0.002220637 2 6 -0.001468065 -0.000171460 -0.001382037 3 6 -0.000863964 0.000067912 0.002460426 4 6 0.002346499 -0.000934106 -0.000652785 5 6 -0.001395065 -0.000194244 -0.001452826 6 6 0.002447448 0.000134345 -0.000892574 7 1 -0.000076755 0.000258966 0.000381296 8 1 -0.000277647 0.000017311 -0.000039753 9 1 -0.000037675 -0.000057587 -0.000272456 10 1 -0.000271272 -0.000010298 -0.000056090 11 1 0.000440804 0.000097431 -0.000120584 12 1 -0.000061563 -0.000075750 -0.000259446 13 1 -0.000106392 -0.000054717 0.000451695 14 1 -0.000057399 -0.000031683 -0.000269336 15 1 -0.000267108 0.000033769 -0.000065980 16 1 0.000411167 -0.000216252 -0.000050186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460426 RMS 0.000874963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002622881 RMS 0.000555010 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 6 7 8 Eigenvalues --- 0.00604 0.01415 0.01958 0.02078 0.03789 Eigenvalues --- 0.04203 0.04311 0.05339 0.05813 0.06032 Eigenvalues --- 0.06235 0.06487 0.06699 0.07321 0.07900 Eigenvalues --- 0.08116 0.08280 0.08320 0.08445 0.08666 Eigenvalues --- 0.10033 0.11083 0.14833 0.14859 0.16016 Eigenvalues --- 0.17915 0.19244 0.28075 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.36560 0.39312 0.41459 Eigenvalues --- 0.43153 0.463401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21853 0.21853 0.21535 0.21535 0.21535 D19 D37 D16 D33 D17 1 0.21535 0.21216 0.21216 0.21083 0.21083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08871 0.00314 0.00000 0.00604 2 R2 0.00567 0.00000 0.00000 0.01415 3 R3 0.00471 0.00000 -0.00067 0.01958 4 R4 -0.08871 -0.00314 0.00000 0.02078 5 R5 0.00000 0.00000 -0.00022 0.03789 6 R6 0.54216 0.00000 0.00000 0.04203 7 R7 -0.00567 0.00000 0.00000 0.04311 8 R8 -0.00471 0.00000 0.00000 0.05339 9 R9 -0.08871 0.00314 0.00010 0.05813 10 R10 -0.00471 0.00000 0.00000 0.06032 11 R11 -0.00567 0.00000 0.00000 0.06235 12 R12 0.08871 -0.00314 0.00000 0.06487 13 R13 0.00000 0.00000 0.00000 0.06699 14 R14 0.00471 0.00000 0.00002 0.07321 15 R15 0.00567 0.00000 0.00000 0.07900 16 R16 -0.54216 0.00000 0.00000 0.08116 17 A1 -0.05235 -0.01154 0.00000 0.08280 18 A2 -0.04259 0.00979 0.00000 0.08320 19 A3 -0.02470 -0.00128 0.00012 0.08445 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.01492 0.00496 0.00000 0.10033 22 A6 0.01492 -0.00496 -0.00034 0.11083 23 A7 -0.09843 -0.00940 0.00000 0.14833 24 A8 0.05235 0.01154 0.00000 0.14859 25 A9 0.04259 -0.00979 0.00000 0.16016 26 A10 -0.05727 -0.01043 0.00161 0.17915 27 A11 -0.07106 0.01409 0.00000 0.19244 28 A12 0.02470 0.00128 0.00359 0.28075 29 A13 -0.09843 0.00940 0.00000 0.36030 30 A14 -0.07106 -0.01409 0.00000 0.36030 31 A15 -0.05727 0.01043 0.00000 0.36030 32 A16 0.04259 0.00979 0.00044 0.36032 33 A17 0.05235 -0.01154 0.00000 0.36058 34 A18 0.02470 -0.00128 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01492 0.00496 0.00012 0.36064 37 A21 -0.01492 -0.00496 0.00000 0.36369 38 A22 -0.04259 -0.00979 -0.00055 0.36560 39 A23 -0.05235 0.01154 0.00000 0.39312 40 A24 -0.02470 0.00128 0.00000 0.41459 41 A25 0.09843 0.00940 0.00000 0.43153 42 A26 0.05727 0.01043 -0.00323 0.46340 43 A27 0.07106 -0.01409 0.000001000.00000 44 A28 0.09843 -0.00940 0.000001000.00000 45 A29 0.07106 0.01409 0.000001000.00000 46 A30 0.05727 -0.01043 0.000001000.00000 47 D1 0.16616 -0.08335 0.000001000.00000 48 D2 0.16292 -0.08228 0.000001000.00000 49 D3 -0.07817 -0.08966 0.000001000.00000 50 D4 -0.08140 -0.08859 0.000001000.00000 51 D5 0.05034 -0.09745 0.000001000.00000 52 D6 0.16616 -0.08335 0.000001000.00000 53 D7 -0.07817 -0.08966 0.000001000.00000 54 D8 0.04711 -0.09637 0.000001000.00000 55 D9 0.16292 -0.08228 0.000001000.00000 56 D10 -0.08140 -0.08859 0.000001000.00000 57 D11 0.00000 0.20312 0.000001000.00000 58 D12 0.00485 0.21083 0.000001000.00000 59 D13 0.00614 0.20764 0.000001000.00000 60 D14 -0.00614 0.20764 0.000001000.00000 61 D15 -0.00129 0.21535 0.000001000.00000 62 D16 0.00000 0.21216 0.000001000.00000 63 D17 -0.00485 0.21083 0.000001000.00000 64 D18 0.00000 0.21853 0.000001000.00000 65 D19 0.00129 0.21535 0.000001000.00000 66 D20 -0.05034 -0.09745 0.000001000.00000 67 D21 -0.04711 -0.09637 0.000001000.00000 68 D22 0.07817 -0.08966 0.000001000.00000 69 D23 0.08140 -0.08859 0.000001000.00000 70 D24 -0.16616 -0.08335 0.000001000.00000 71 D25 -0.16292 -0.08228 0.000001000.00000 72 D26 0.07817 -0.08966 0.000001000.00000 73 D27 -0.16616 -0.08335 0.000001000.00000 74 D28 0.08140 -0.08859 0.000001000.00000 75 D29 -0.16292 -0.08228 0.000001000.00000 76 D30 0.05034 -0.09745 0.000001000.00000 77 D31 0.04711 -0.09637 0.000001000.00000 78 D32 0.00000 0.20312 0.000001000.00000 79 D33 0.00485 0.21083 0.000001000.00000 80 D34 0.00614 0.20764 0.000001000.00000 81 D35 -0.00614 0.20764 0.000001000.00000 82 D36 -0.00129 0.21535 0.000001000.00000 83 D37 0.00000 0.21216 0.000001000.00000 84 D38 -0.00485 0.21083 0.000001000.00000 85 D39 0.00000 0.21853 0.000001000.00000 86 D40 0.00129 0.21535 0.000001000.00000 87 D41 -0.05034 -0.09745 0.000001000.00000 88 D42 -0.04711 -0.09637 0.000001000.00000 RFO step: Lambda0=6.036956649D-03 Lambda=-1.10170959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00603731 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 ClnCor: largest displacement from symmetrization is 5.45D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61504 -0.00106 0.00000 -0.00153 -0.00156 2.61348 R2 2.02970 0.00004 0.00000 0.00020 0.00020 2.02990 R3 2.03001 0.00023 0.00000 0.00073 0.00096 2.03097 R4 2.61504 -0.00106 0.00000 -0.00153 -0.00156 2.61348 R5 2.03419 -0.00019 0.00000 -0.00002 -0.00002 2.03417 R6 3.98592 0.00262 0.00000 0.00841 0.00844 3.99436 R7 2.02970 0.00004 0.00000 0.00020 0.00020 2.02990 R8 2.03001 0.00023 0.00000 0.00073 0.00096 2.03097 R9 2.61504 -0.00106 0.00000 -0.00153 -0.00156 2.61348 R10 2.03001 0.00023 0.00000 0.00073 0.00096 2.03097 R11 2.02970 0.00004 0.00000 0.00020 0.00020 2.02990 R12 2.61504 -0.00106 0.00000 -0.00153 -0.00156 2.61348 R13 2.03419 -0.00019 0.00000 -0.00002 -0.00002 2.03417 R14 2.03001 0.00023 0.00000 0.00073 0.00096 2.03097 R15 2.02970 0.00004 0.00000 0.00020 0.00020 2.02990 R16 3.98592 0.00262 0.00000 0.00841 0.00844 3.99436 A1 2.08926 -0.00032 0.00000 -0.00296 -0.00296 2.08630 A2 2.06886 0.00014 0.00000 0.00165 0.00151 2.07037 A3 1.99792 0.00011 0.00000 0.00015 0.00035 1.99828 A4 2.11097 0.00106 0.00000 0.00383 0.00391 2.11488 A5 2.05288 -0.00054 0.00000 -0.00115 -0.00120 2.05168 A6 2.05288 -0.00054 0.00000 -0.00116 -0.00120 2.05168 A7 1.80941 0.00002 0.00000 0.00191 0.00190 1.81131 A8 2.08926 -0.00032 0.00000 -0.00294 -0.00296 2.08630 A9 2.06886 0.00014 0.00000 0.00163 0.00151 2.07037 A10 1.76122 0.00056 0.00000 0.00268 0.00266 1.76388 A11 1.60845 -0.00043 0.00000 -0.00231 -0.00238 1.60607 A12 1.99792 0.00011 0.00000 0.00015 0.00035 1.99828 A13 1.80941 0.00002 0.00000 0.00192 0.00190 1.81131 A14 1.60845 -0.00043 0.00000 -0.00233 -0.00238 1.60607 A15 1.76122 0.00056 0.00000 0.00269 0.00266 1.76388 A16 2.06886 0.00014 0.00000 0.00165 0.00151 2.07037 A17 2.08926 -0.00032 0.00000 -0.00296 -0.00296 2.08630 A18 1.99792 0.00011 0.00000 0.00015 0.00035 1.99828 A19 2.11097 0.00106 0.00000 0.00383 0.00391 2.11488 A20 2.05288 -0.00054 0.00000 -0.00115 -0.00120 2.05168 A21 2.05288 -0.00054 0.00000 -0.00116 -0.00120 2.05168 A22 2.06886 0.00014 0.00000 0.00163 0.00151 2.07037 A23 2.08926 -0.00032 0.00000 -0.00294 -0.00296 2.08630 A24 1.99792 0.00011 0.00000 0.00015 0.00035 1.99828 A25 1.80941 0.00002 0.00000 0.00192 0.00190 1.81131 A26 1.76122 0.00056 0.00000 0.00269 0.00266 1.76388 A27 1.60845 -0.00043 0.00000 -0.00233 -0.00238 1.60607 A28 1.80941 0.00002 0.00000 0.00191 0.00190 1.81131 A29 1.60845 -0.00043 0.00000 -0.00231 -0.00238 1.60607 A30 1.76122 0.00056 0.00000 0.00268 0.00266 1.76388 D1 3.06919 -0.00006 0.00000 -0.00287 -0.00291 3.06627 D2 0.32022 0.00013 0.00000 -0.00688 -0.00689 0.31332 D3 -0.62123 -0.00018 0.00000 -0.00511 -0.00496 -0.62619 D4 2.91298 0.00002 0.00000 -0.00912 -0.00894 2.90404 D5 -1.12686 0.00062 0.00000 0.00603 0.00614 -1.12072 D6 -3.06919 0.00006 0.00000 0.00276 0.00291 -3.06627 D7 0.62123 0.00018 0.00000 0.00499 0.00496 0.62619 D8 1.62211 0.00043 0.00000 0.01004 0.01012 1.63223 D9 -0.32022 -0.00013 0.00000 0.00677 0.00689 -0.31332 D10 -2.91298 -0.00002 0.00000 0.00900 0.00894 -2.90404 D11 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D12 2.09574 0.00002 0.00000 0.00151 0.00121 2.09694 D13 -2.17277 0.00011 0.00000 0.00148 0.00137 -2.17140 D14 2.17277 -0.00011 0.00000 -0.00120 -0.00137 2.17140 D15 -2.01467 -0.00009 0.00000 0.00017 -0.00016 -2.01484 D16 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D17 -2.09574 -0.00002 0.00000 -0.00123 -0.00121 -2.09694 D18 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D19 2.01467 0.00009 0.00000 0.00012 0.00016 2.01484 D20 1.12686 -0.00062 0.00000 -0.00616 -0.00614 1.12072 D21 -1.62211 -0.00043 0.00000 -0.01017 -0.01012 -1.63223 D22 -0.62123 -0.00018 0.00000 -0.00511 -0.00496 -0.62619 D23 2.91298 0.00002 0.00000 -0.00912 -0.00894 2.90404 D24 3.06919 -0.00006 0.00000 -0.00287 -0.00291 3.06627 D25 0.32022 0.00013 0.00000 -0.00688 -0.00689 0.31332 D26 0.62123 0.00018 0.00000 0.00499 0.00496 0.62619 D27 -3.06919 0.00006 0.00000 0.00276 0.00291 -3.06627 D28 -2.91298 -0.00002 0.00000 0.00900 0.00894 -2.90404 D29 -0.32022 -0.00013 0.00000 0.00677 0.00689 -0.31332 D30 1.12686 -0.00062 0.00000 -0.00616 -0.00614 1.12072 D31 -1.62211 -0.00043 0.00000 -0.01017 -0.01012 -1.63223 D32 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D33 -2.09574 -0.00002 0.00000 -0.00123 -0.00121 -2.09694 D34 2.17277 -0.00011 0.00000 -0.00120 -0.00137 2.17140 D35 -2.17277 0.00011 0.00000 0.00148 0.00137 -2.17140 D36 2.01467 0.00009 0.00000 0.00012 0.00016 2.01484 D37 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D38 2.09574 0.00002 0.00000 0.00151 0.00121 2.09694 D39 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D40 -2.01467 -0.00009 0.00000 0.00017 -0.00016 -2.01484 D41 -1.12686 0.00062 0.00000 0.00603 0.00614 -1.12072 D42 1.62211 0.00043 0.00000 0.01004 0.01012 1.63223 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.026877 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-5.509188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885975 -2.273514 1.385098 2 6 0 -0.585818 -0.977273 1.762372 3 6 0 -0.664789 0.067535 0.859705 4 6 0 0.815934 -0.394613 -0.576163 5 6 0 1.356451 -1.583475 -0.121061 6 6 0 0.594747 -2.735662 -0.050770 7 1 0 -0.749119 -3.074616 2.087493 8 1 0 0.042831 -0.842900 2.625772 9 1 0 2.230995 -1.525848 0.503891 10 1 0 -0.143773 -2.911827 -0.811448 11 1 0 1.020382 -3.626895 0.371594 12 1 0 -1.677592 -2.433107 0.675908 13 1 0 -0.359213 1.052165 1.161334 14 1 0 -1.442986 0.049971 0.118639 15 1 0 0.090833 -0.428749 -1.368716 16 1 0 1.410289 0.499886 -0.554566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382993 0.000000 3 C 2.409455 1.382993 0.000000 4 C 3.205200 2.788037 2.113726 0.000000 5 C 2.788037 2.772582 2.788037 1.382993 0.000000 6 C 2.113726 2.788037 3.205200 2.409455 1.382993 7 H 1.074175 2.128666 3.374565 4.089850 3.396268 8 H 2.109172 1.076436 2.109172 3.324310 3.133551 9 H 3.324310 3.133551 3.324310 2.109172 1.076436 10 H 2.404812 3.249992 3.455547 2.704212 2.119393 11 H 2.548143 3.396268 4.089850 3.374565 2.128666 12 H 1.074745 2.119393 2.704212 3.455547 3.249992 13 H 3.374565 2.128666 1.074175 2.548143 3.396268 14 H 2.704212 2.119393 1.074745 2.404812 3.249992 15 H 3.455547 3.249992 2.404812 1.074745 2.119393 16 H 4.089850 3.396268 2.548143 1.074175 2.128666 6 7 8 9 10 6 C 0.000000 7 H 2.548143 0.000000 8 H 3.324310 2.428474 0.000000 9 H 2.109172 3.713160 3.123597 0.000000 10 H 1.074745 2.965940 4.016187 3.048045 0.000000 11 H 1.074175 2.525957 3.713160 2.428474 1.807254 12 H 2.404812 1.807254 3.048045 4.016187 2.189520 13 H 4.089850 4.247366 2.428474 3.713160 4.433003 14 H 3.455547 3.757776 3.048045 4.016187 3.365303 15 H 2.704212 4.433003 4.016187 3.048045 2.555634 16 H 3.374565 4.941718 3.713160 2.428474 3.757776 11 12 13 14 15 11 H 0.000000 12 H 2.965940 0.000000 13 H 4.941718 3.757776 0.000000 14 H 4.433003 2.555634 1.807254 0.000000 15 H 3.757776 3.365303 2.965940 2.189520 0.000000 16 H 4.247366 4.433003 2.525957 2.965940 1.807254 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 1.204727 1.056863 0.178685 2 6 0 0.000000 1.386291 -0.415267 3 6 0 -1.204727 1.056863 0.178685 4 6 0 -1.204727 -1.056863 0.178685 5 6 0 0.000000 -1.386291 -0.415267 6 6 0 1.204727 -1.056863 0.178685 7 1 0 2.123683 1.262978 -0.337929 8 1 0 0.000000 1.561798 -1.477299 9 1 0 0.000000 -1.561798 -1.477299 10 1 0 1.277817 -1.094760 1.250272 11 1 0 2.123683 -1.262978 -0.337929 12 1 0 1.277817 1.094760 1.250272 13 1 0 -2.123683 1.262978 -0.337929 14 1 0 -1.277817 1.094760 1.250272 15 1 0 -1.277817 -1.094760 1.250272 16 1 0 -2.123683 -1.262978 -0.337929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5424960 3.8072197 2.4026180 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3994636136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602689223 A.U. after 9 cycles Convg = 0.4221D-08 -V/T = 2.0016 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 -0.001286957 0.000351703 0.001695614 2 6 -0.000374223 -0.000163684 -0.000886889 3 6 -0.001260122 0.000635726 0.001631871 4 6 0.001724525 -0.000295812 -0.001262365 5 6 -0.000901165 0.000000780 -0.000375909 6 6 0.001697690 -0.000579836 -0.001198622 7 1 -0.000130151 0.000091878 0.000134517 8 1 0.000025380 -0.000036121 -0.000150261 9 1 -0.000153605 0.000019743 0.000023302 10 1 -0.000098501 0.000131317 0.000334050 11 1 0.000153760 0.000003266 -0.000140794 12 1 0.000356333 -0.000010641 -0.000107005 13 1 -0.000138962 -0.000001376 0.000155445 14 1 0.000347941 -0.000099456 -0.000087073 15 1 -0.000106892 0.000042502 0.000353983 16 1 0.000144949 -0.000089988 -0.000119865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724525 RMS 0.000666210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001756363 RMS 0.000337232 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 6 7 8 9 Eigenvalues --- 0.00602 0.01411 0.02009 0.02073 0.04192 Eigenvalues --- 0.04306 0.04887 0.05340 0.05846 0.06033 Eigenvalues --- 0.06242 0.06487 0.06706 0.07285 0.07890 Eigenvalues --- 0.08118 0.08289 0.08329 0.08471 0.08683 Eigenvalues --- 0.10046 0.11079 0.14862 0.14888 0.16036 Eigenvalues --- 0.16796 0.19280 0.24329 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36062 Eigenvalues --- 0.36076 0.36369 0.36499 0.39336 0.41483 Eigenvalues --- 0.43149 0.455161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21855 0.21855 0.21535 0.21535 0.21535 D15 D37 D16 D33 D17 1 0.21535 0.21216 0.21216 0.21096 0.21096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08865 0.00310 0.00000 0.00602 2 R2 0.00567 0.00000 0.00000 0.01411 3 R3 0.00471 0.00000 -0.00094 0.02009 4 R4 -0.08865 -0.00310 0.00000 0.02073 5 R5 0.00000 0.00000 0.00000 0.04192 6 R6 0.54240 0.00000 0.00000 0.04306 7 R7 -0.00567 0.00000 -0.00015 0.04887 8 R8 -0.00471 0.00000 0.00000 0.05340 9 R9 -0.08865 0.00310 0.00002 0.05846 10 R10 -0.00471 0.00000 0.00000 0.06033 11 R11 -0.00567 0.00000 0.00000 0.06242 12 R12 0.08865 -0.00310 0.00000 0.06487 13 R13 0.00000 0.00000 0.00000 0.06706 14 R14 0.00471 0.00000 -0.00001 0.07285 15 R15 0.00567 0.00000 0.00000 0.07890 16 R16 -0.54240 0.00000 0.00000 0.08118 17 A1 -0.05269 -0.01142 0.00000 0.08289 18 A2 -0.04269 0.00973 0.00000 0.08329 19 A3 -0.02483 -0.00125 0.00030 0.08471 20 A4 0.00000 0.00000 0.00000 0.08683 21 A5 -0.01483 0.00489 0.00000 0.10046 22 A6 0.01483 -0.00489 0.00015 0.11079 23 A7 -0.09853 -0.00924 0.00000 0.14862 24 A8 0.05269 0.01142 0.00000 0.14888 25 A9 0.04269 -0.00973 0.00000 0.16036 26 A10 -0.05767 -0.01042 0.00142 0.16796 27 A11 -0.07073 0.01408 0.00000 0.19280 28 A12 0.02483 0.00125 0.00243 0.24329 29 A13 -0.09853 0.00924 0.00000 0.36030 30 A14 -0.07073 -0.01408 0.00000 0.36030 31 A15 -0.05767 0.01042 0.00000 0.36030 32 A16 0.04269 0.00973 0.00000 0.36058 33 A17 0.05269 -0.01142 0.00000 0.36058 34 A18 0.02483 -0.00125 0.00000 0.36058 35 A19 0.00000 0.00000 0.00014 0.36062 36 A20 0.01483 0.00489 -0.00036 0.36076 37 A21 -0.01483 -0.00489 0.00000 0.36369 38 A22 -0.04269 -0.00973 -0.00033 0.36499 39 A23 -0.05269 0.01142 0.00000 0.39336 40 A24 -0.02483 0.00125 0.00000 0.41483 41 A25 0.09853 0.00924 0.00000 0.43149 42 A26 0.05767 0.01042 -0.00090 0.45516 43 A27 0.07073 -0.01408 0.000001000.00000 44 A28 0.09853 -0.00924 0.000001000.00000 45 A29 0.07073 0.01408 0.000001000.00000 46 A30 0.05767 -0.01042 0.000001000.00000 47 D1 0.16585 -0.08330 0.000001000.00000 48 D2 0.16268 -0.08226 0.000001000.00000 49 D3 -0.07834 -0.08941 0.000001000.00000 50 D4 -0.08151 -0.08837 0.000001000.00000 51 D5 0.05001 -0.09728 0.000001000.00000 52 D6 0.16585 -0.08330 0.000001000.00000 53 D7 -0.07834 -0.08941 0.000001000.00000 54 D8 0.04685 -0.09623 0.000001000.00000 55 D9 0.16268 -0.08226 0.000001000.00000 56 D10 -0.08151 -0.08837 0.000001000.00000 57 D11 0.00000 0.20337 0.000001000.00000 58 D12 0.00508 0.21096 0.000001000.00000 59 D13 0.00647 0.20776 0.000001000.00000 60 D14 -0.00647 0.20776 0.000001000.00000 61 D15 -0.00139 0.21535 0.000001000.00000 62 D16 0.00000 0.21216 0.000001000.00000 63 D17 -0.00508 0.21096 0.000001000.00000 64 D18 0.00000 0.21855 0.000001000.00000 65 D19 0.00139 0.21535 0.000001000.00000 66 D20 -0.05001 -0.09728 0.000001000.00000 67 D21 -0.04685 -0.09623 0.000001000.00000 68 D22 0.07834 -0.08941 0.000001000.00000 69 D23 0.08151 -0.08837 0.000001000.00000 70 D24 -0.16585 -0.08330 0.000001000.00000 71 D25 -0.16268 -0.08226 0.000001000.00000 72 D26 0.07834 -0.08941 0.000001000.00000 73 D27 -0.16585 -0.08330 0.000001000.00000 74 D28 0.08151 -0.08837 0.000001000.00000 75 D29 -0.16268 -0.08226 0.000001000.00000 76 D30 0.05001 -0.09728 0.000001000.00000 77 D31 0.04685 -0.09623 0.000001000.00000 78 D32 0.00000 0.20337 0.000001000.00000 79 D33 0.00508 0.21096 0.000001000.00000 80 D34 0.00647 0.20776 0.000001000.00000 81 D35 -0.00647 0.20776 0.000001000.00000 82 D36 -0.00139 0.21535 0.000001000.00000 83 D37 0.00000 0.21216 0.000001000.00000 84 D38 -0.00508 0.21096 0.000001000.00000 85 D39 0.00000 0.21855 0.000001000.00000 86 D40 0.00139 0.21535 0.000001000.00000 87 D41 -0.05001 -0.09728 0.000001000.00000 88 D42 -0.04685 -0.09623 0.000001000.00000 RFO step: Lambda0=6.019767362D-03 Lambda=-8.40776570D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646156 RMS(Int)= 0.00002329 Iteration 2 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 ClnCor: largest displacement from symmetrization is 1.18D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 -0.00023 0.00000 -0.00022 0.00042 2.61390 R2 2.02990 0.00000 0.00000 0.00005 0.00005 2.02995 R3 2.03097 -0.00019 0.00000 -0.00070 -0.00572 2.02525 R4 2.61348 -0.00023 0.00000 -0.00013 0.00042 2.61390 R5 2.03417 -0.00011 0.00000 0.00002 0.00002 2.03419 R6 3.99436 0.00176 0.00000 0.01648 0.01582 4.01018 R7 2.02990 0.00000 0.00000 0.00005 0.00005 2.02995 R8 2.03097 -0.00019 0.00000 -0.00070 -0.00572 2.02525 R9 2.61348 -0.00023 0.00000 -0.00022 0.00042 2.61390 R10 2.03097 -0.00019 0.00000 -0.00070 -0.00572 2.02525 R11 2.02990 0.00000 0.00000 0.00005 0.00005 2.02995 R12 2.61348 -0.00023 0.00000 -0.00013 0.00042 2.61390 R13 2.03417 -0.00011 0.00000 0.00002 0.00002 2.03419 R14 2.03097 -0.00019 0.00000 -0.00070 -0.00572 2.02525 R15 2.02990 0.00000 0.00000 0.00005 0.00005 2.02995 R16 3.99436 0.00176 0.00000 0.01648 0.01582 4.01018 A1 2.08630 -0.00007 0.00000 -0.00034 -0.00020 2.08610 A2 2.07037 0.00009 0.00000 0.00204 0.00505 2.07542 A3 1.99828 0.00003 0.00000 0.00047 -0.00402 1.99426 A4 2.11488 0.00085 0.00000 0.00615 0.00426 2.11915 A5 2.05168 -0.00041 0.00000 -0.00106 -0.00001 2.05166 A6 2.05168 -0.00041 0.00000 -0.00092 -0.00001 2.05166 A7 1.81131 -0.00012 0.00000 -0.00081 -0.00087 1.81044 A8 2.08630 -0.00007 0.00000 -0.00067 -0.00020 2.08610 A9 2.07037 0.00009 0.00000 0.00232 0.00505 2.07542 A10 1.76388 0.00030 0.00000 0.00157 0.00219 1.76607 A11 1.60607 -0.00027 0.00000 -0.00474 -0.00307 1.60299 A12 1.99828 0.00003 0.00000 0.00044 -0.00402 1.99426 A13 1.81131 -0.00012 0.00000 -0.00108 -0.00087 1.81044 A14 1.60607 -0.00027 0.00000 -0.00433 -0.00307 1.60299 A15 1.76388 0.00030 0.00000 0.00127 0.00219 1.76607 A16 2.07037 0.00009 0.00000 0.00204 0.00505 2.07542 A17 2.08630 -0.00007 0.00000 -0.00034 -0.00020 2.08610 A18 1.99828 0.00003 0.00000 0.00047 -0.00402 1.99426 A19 2.11488 0.00085 0.00000 0.00615 0.00426 2.11915 A20 2.05168 -0.00041 0.00000 -0.00106 -0.00001 2.05166 A21 2.05168 -0.00041 0.00000 -0.00092 -0.00001 2.05166 A22 2.07037 0.00009 0.00000 0.00232 0.00505 2.07542 A23 2.08630 -0.00007 0.00000 -0.00067 -0.00020 2.08610 A24 1.99828 0.00003 0.00000 0.00044 -0.00402 1.99426 A25 1.81131 -0.00012 0.00000 -0.00108 -0.00087 1.81044 A26 1.76388 0.00030 0.00000 0.00127 0.00219 1.76607 A27 1.60607 -0.00027 0.00000 -0.00433 -0.00307 1.60299 A28 1.81131 -0.00012 0.00000 -0.00081 -0.00087 1.81044 A29 1.60607 -0.00027 0.00000 -0.00474 -0.00307 1.60299 A30 1.76388 0.00030 0.00000 0.00157 0.00219 1.76607 D1 3.06627 0.00003 0.00000 0.00057 0.00143 3.06770 D2 0.31332 0.00006 0.00000 -0.01111 -0.01090 0.30242 D3 -0.62619 0.00014 0.00000 0.00500 0.00184 -0.62435 D4 2.90404 0.00017 0.00000 -0.00668 -0.01049 2.89355 D5 -1.12072 0.00022 0.00000 0.00291 0.00060 -1.12012 D6 -3.06627 -0.00003 0.00000 0.00184 -0.00143 -3.06770 D7 0.62619 -0.00014 0.00000 -0.00241 -0.00184 0.62435 D8 1.63223 0.00020 0.00000 0.01456 0.01293 1.64516 D9 -0.31332 -0.00006 0.00000 0.01349 0.01090 -0.30242 D10 -2.90404 -0.00017 0.00000 0.00924 0.01049 -2.89355 D11 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 D12 2.09694 -0.00001 0.00000 -0.00233 0.00419 2.10114 D13 -2.17140 0.00000 0.00000 -0.00268 -0.00037 -2.17178 D14 2.17140 0.00000 0.00000 -0.00333 0.00037 2.17178 D15 -2.01484 -0.00001 0.00000 -0.00271 0.00456 -2.01027 D16 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00000 D17 -2.09694 0.00001 0.00000 -0.00377 -0.00419 -2.10114 D18 0.00000 0.00000 0.00000 -0.00316 0.00000 0.00000 D19 2.01484 0.00001 0.00000 -0.00352 -0.00456 2.01027 D20 1.12072 -0.00022 0.00000 -0.00010 -0.00060 1.12012 D21 -1.63223 -0.00020 0.00000 -0.01178 -0.01293 -1.64516 D22 -0.62619 0.00014 0.00000 0.00500 0.00184 -0.62435 D23 2.90404 0.00017 0.00000 -0.00668 -0.01049 2.89355 D24 3.06627 0.00003 0.00000 0.00057 0.00143 3.06770 D25 0.31332 0.00006 0.00000 -0.01111 -0.01090 0.30242 D26 0.62619 -0.00014 0.00000 -0.00241 -0.00184 0.62435 D27 -3.06627 -0.00003 0.00000 0.00184 -0.00143 -3.06770 D28 -2.90404 -0.00017 0.00000 0.00924 0.01049 -2.89355 D29 -0.31332 -0.00006 0.00000 0.01349 0.01090 -0.30242 D30 1.12072 -0.00022 0.00000 -0.00010 -0.00060 1.12012 D31 -1.63223 -0.00020 0.00000 -0.01178 -0.01293 -1.64516 D32 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 D33 -2.09694 0.00001 0.00000 -0.00377 -0.00419 -2.10114 D34 2.17140 0.00000 0.00000 -0.00333 0.00037 2.17178 D35 -2.17140 0.00000 0.00000 -0.00268 -0.00037 -2.17178 D36 2.01484 0.00001 0.00000 -0.00352 -0.00456 2.01027 D37 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00000 D38 2.09694 -0.00001 0.00000 -0.00233 0.00419 2.10114 D39 0.00000 0.00000 0.00000 -0.00316 0.00000 0.00000 D40 -2.01484 -0.00001 0.00000 -0.00271 0.00456 -2.01027 D41 -1.12072 0.00022 0.00000 0.00291 0.00060 -1.12012 D42 1.63223 0.00020 0.00000 0.01456 0.01293 1.64516 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.026382 0.001800 NO RMS Displacement 0.006568 0.001200 NO Predicted change in Energy=-1.051995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889829 -2.274292 1.387536 2 6 0 -0.590299 -0.976898 1.762158 3 6 0 -0.668341 0.069947 0.861427 4 6 0 0.818246 -0.394032 -0.580128 5 6 0 1.356279 -1.584445 -0.125455 6 6 0 0.596757 -2.738271 -0.054018 7 1 0 -0.753570 -3.073587 2.092146 8 1 0 0.028870 -0.840176 2.632028 9 1 0 2.237526 -1.529520 0.490277 10 1 0 -0.142342 -2.919630 -0.808618 11 1 0 1.025044 -3.628710 0.367411 12 1 0 -1.677262 -2.440566 0.679806 13 1 0 -0.363586 1.054016 1.165802 14 1 0 -1.441175 0.058188 0.119019 15 1 0 0.093745 -0.420876 -1.369404 16 1 0 1.415028 0.498893 -0.558933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383218 0.000000 3 C 2.412738 1.383218 0.000000 4 C 3.213191 2.794644 2.122097 0.000000 5 C 2.794644 2.778734 2.794644 1.383218 0.000000 6 C 2.122097 2.794644 3.213191 2.412738 1.383218 7 H 1.074203 2.128768 3.376942 4.097763 3.403933 8 H 2.109373 1.076447 2.109373 3.337680 3.149550 9 H 3.337680 3.149550 3.337680 2.109373 1.076447 10 H 2.407964 3.253269 3.464577 2.711749 2.120212 11 H 2.557702 3.403933 4.097763 3.376942 2.128768 12 H 1.071718 2.120212 2.711749 3.464577 3.253269 13 H 3.376942 2.128768 1.074203 2.557702 3.403933 14 H 2.711749 2.120212 1.071718 2.407964 3.253269 15 H 3.464577 3.253269 2.407964 1.071718 2.120212 16 H 4.097763 3.403933 2.557702 1.074203 2.128768 6 7 8 9 10 6 C 0.000000 7 H 2.557702 0.000000 8 H 3.337680 2.427304 0.000000 9 H 2.109373 3.727838 3.152848 0.000000 10 H 1.071718 2.968456 4.023865 3.046852 0.000000 11 H 1.074203 2.538964 3.727838 2.427304 1.802395 12 H 2.407964 1.802395 3.046852 4.023865 2.191092 13 H 4.097763 4.248212 2.427304 3.727838 4.442651 14 H 3.464577 3.764843 3.046852 4.023865 3.378591 15 H 2.711749 4.442651 4.023865 3.046852 2.571768 16 H 3.376942 4.949105 3.727838 2.427304 3.764843 11 12 13 14 15 11 H 0.000000 12 H 2.968456 0.000000 13 H 4.949105 3.764843 0.000000 14 H 4.442651 2.571768 1.802395 0.000000 15 H 3.764843 3.378591 2.968456 2.191092 0.000000 16 H 4.248212 4.442651 2.538964 2.968456 1.802395 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 1.206369 1.061048 0.178337 2 6 0 0.000000 1.389367 -0.413417 3 6 0 -1.206369 1.061048 0.178337 4 6 0 -1.206369 -1.061048 0.178337 5 6 0 0.000000 -1.389367 -0.413417 6 6 0 1.206369 -1.061048 0.178337 7 1 0 2.124106 1.269482 -0.339570 8 1 0 0.000000 1.576424 -1.473486 9 1 0 0.000000 -1.576424 -1.473486 10 1 0 1.285884 -1.095546 1.246544 11 1 0 2.124106 -1.269482 -0.339570 12 1 0 1.285884 1.095546 1.246544 13 1 0 -2.124106 1.269482 -0.339570 14 1 0 -1.285884 1.095546 1.246544 15 1 0 -1.285884 -1.095546 1.246544 16 1 0 -2.124106 -1.269482 -0.339570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350633 3.7873047 2.3903805 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1131931586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602700056 A.U. after 9 cycles Convg = 0.3795D-08 -V/T = 2.0016 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 0.000586306 0.000640964 0.002830631 2 6 -0.000919017 -0.000131835 -0.000974329 3 6 0.000575408 0.000525622 0.002856517 4 6 0.002890349 -0.000196895 0.000611700 5 6 -0.000984722 -0.000111328 -0.000910615 6 6 0.002901246 -0.000081552 0.000585815 7 1 0.000210355 0.000193990 0.000265237 8 1 0.000438310 -0.000151295 -0.000489613 9 1 -0.000504214 0.000142877 0.000424360 10 1 -0.001774288 0.000387791 -0.001273247 11 1 0.000315760 0.000161092 0.000163026 12 1 -0.001125882 0.000185416 -0.001902012 13 1 0.000182823 -0.000097408 0.000330635 14 1 -0.001216128 -0.000769753 -0.001687647 15 1 -0.001864535 -0.000567379 -0.001058881 16 1 0.000288228 -0.000130306 0.000228423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901246 RMS 0.001116988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002054494 RMS 0.000540241 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 6 7 8 9 10 Eigenvalues --- 0.00601 0.01411 0.01706 0.02063 0.03672 Eigenvalues --- 0.04167 0.04306 0.05329 0.05819 0.06019 Eigenvalues --- 0.06251 0.06479 0.06693 0.07239 0.07874 Eigenvalues --- 0.08118 0.08295 0.08332 0.08385 0.08696 Eigenvalues --- 0.10041 0.11019 0.14933 0.14955 0.15599 Eigenvalues --- 0.16016 0.19287 0.22242 0.36030 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36058 Eigenvalues --- 0.36362 0.36369 0.36474 0.39348 0.41497 Eigenvalues --- 0.43154 0.451441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21859 0.21859 0.21537 0.21537 0.21537 D15 D37 D16 D33 D17 1 0.21537 0.21215 0.21215 0.21104 0.21104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08864 0.00308 0.00000 0.00601 2 R2 0.00567 0.00000 0.00000 0.01411 3 R3 0.00472 0.00000 -0.00042 0.01706 4 R4 -0.08864 -0.00308 0.00000 0.02063 5 R5 0.00000 0.00000 0.00073 0.03672 6 R6 0.54251 0.00000 0.00000 0.04167 7 R7 -0.00567 0.00000 0.00000 0.04306 8 R8 -0.00472 0.00000 0.00000 0.05329 9 R9 -0.08864 0.00308 0.00011 0.05819 10 R10 -0.00472 0.00000 0.00000 0.06019 11 R11 -0.00567 0.00000 0.00000 0.06251 12 R12 0.08864 -0.00308 0.00000 0.06479 13 R13 0.00000 0.00000 0.00000 0.06693 14 R14 0.00472 0.00000 0.00094 0.07239 15 R15 0.00567 0.00000 0.00000 0.07874 16 R16 -0.54251 0.00000 0.00000 0.08118 17 A1 -0.05269 -0.01135 0.00000 0.08295 18 A2 -0.04240 0.00974 0.00000 0.08332 19 A3 -0.02455 -0.00123 0.00000 0.08385 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.01484 0.00472 0.00000 0.10041 22 A6 0.01484 -0.00472 0.00028 0.11019 23 A7 -0.09854 -0.00913 0.00000 0.14933 24 A8 0.05269 0.01135 0.00000 0.14955 25 A9 0.04240 -0.00974 0.00115 0.15599 26 A10 -0.05776 -0.01045 0.00000 0.16016 27 A11 -0.07011 0.01412 0.00000 0.19287 28 A12 0.02455 0.00123 0.00096 0.22242 29 A13 -0.09854 0.00913 0.00000 0.36030 30 A14 -0.07011 -0.01412 0.00000 0.36030 31 A15 -0.05776 0.01045 0.00000 0.36030 32 A16 0.04240 0.00974 -0.00051 0.36056 33 A17 0.05269 -0.01135 0.00000 0.36058 34 A18 0.02455 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01484 0.00472 0.00371 0.36362 37 A21 -0.01484 -0.00472 0.00000 0.36369 38 A22 -0.04240 -0.00974 -0.00149 0.36474 39 A23 -0.05269 0.01135 0.00000 0.39348 40 A24 -0.02455 0.00123 0.00000 0.41497 41 A25 0.09854 0.00913 0.00000 0.43154 42 A26 0.05776 0.01045 -0.00235 0.45144 43 A27 0.07011 -0.01412 0.000001000.00000 44 A28 0.09854 -0.00913 0.000001000.00000 45 A29 0.07011 0.01412 0.000001000.00000 46 A30 0.05776 -0.01045 0.000001000.00000 47 D1 0.16575 -0.08324 0.000001000.00000 48 D2 0.16269 -0.08226 0.000001000.00000 49 D3 -0.07876 -0.08921 0.000001000.00000 50 D4 -0.08182 -0.08823 0.000001000.00000 51 D5 0.04976 -0.09719 0.000001000.00000 52 D6 0.16575 -0.08324 0.000001000.00000 53 D7 -0.07876 -0.08921 0.000001000.00000 54 D8 0.04670 -0.09622 0.000001000.00000 55 D9 0.16269 -0.08226 0.000001000.00000 56 D10 -0.08182 -0.08823 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 0.00534 0.21104 0.000001000.00000 59 D13 0.00675 0.20782 0.000001000.00000 60 D14 -0.00675 0.20782 0.000001000.00000 61 D15 -0.00141 0.21537 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 -0.00534 0.21104 0.000001000.00000 64 D18 0.00000 0.21859 0.000001000.00000 65 D19 0.00141 0.21537 0.000001000.00000 66 D20 -0.04976 -0.09719 0.000001000.00000 67 D21 -0.04670 -0.09622 0.000001000.00000 68 D22 0.07876 -0.08921 0.000001000.00000 69 D23 0.08182 -0.08823 0.000001000.00000 70 D24 -0.16575 -0.08324 0.000001000.00000 71 D25 -0.16269 -0.08226 0.000001000.00000 72 D26 0.07876 -0.08921 0.000001000.00000 73 D27 -0.16575 -0.08324 0.000001000.00000 74 D28 0.08182 -0.08823 0.000001000.00000 75 D29 -0.16269 -0.08226 0.000001000.00000 76 D30 0.04976 -0.09719 0.000001000.00000 77 D31 0.04670 -0.09622 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 0.00534 0.21104 0.000001000.00000 80 D34 0.00675 0.20782 0.000001000.00000 81 D35 -0.00675 0.20782 0.000001000.00000 82 D36 -0.00141 0.21537 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 -0.00534 0.21104 0.000001000.00000 85 D39 0.00000 0.21859 0.000001000.00000 86 D40 0.00141 0.21537 0.000001000.00000 87 D41 -0.04976 -0.09719 0.000001000.00000 88 D42 -0.04670 -0.09622 0.000001000.00000 RFO step: Lambda0=6.010381564D-03 Lambda=-1.07288779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280502 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 ClnCor: largest displacement from symmetrization is 7.07D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00099 0.00000 -0.00233 -0.00195 2.61196 R2 2.02995 0.00006 0.00000 0.00016 0.00016 2.03011 R3 2.02525 0.00205 0.00000 0.00561 0.00259 2.02784 R4 2.61390 -0.00099 0.00000 -0.00227 -0.00195 2.61196 R5 2.03419 -0.00016 0.00000 -0.00035 -0.00035 2.03384 R6 4.01018 0.00090 0.00000 0.01128 0.01089 4.02107 R7 2.02995 0.00006 0.00000 0.00016 0.00016 2.03011 R8 2.02525 0.00205 0.00000 0.00561 0.00259 2.02784 R9 2.61390 -0.00099 0.00000 -0.00233 -0.00195 2.61196 R10 2.02525 0.00205 0.00000 0.00561 0.00259 2.02784 R11 2.02995 0.00006 0.00000 0.00016 0.00016 2.03011 R12 2.61390 -0.00099 0.00000 -0.00227 -0.00195 2.61196 R13 2.03419 -0.00016 0.00000 -0.00035 -0.00035 2.03384 R14 2.02525 0.00205 0.00000 0.00561 0.00259 2.02784 R15 2.02995 0.00006 0.00000 0.00016 0.00016 2.03011 R16 4.01018 0.00090 0.00000 0.01128 0.01089 4.02107 A1 2.08610 -0.00008 0.00000 -0.00008 -0.00001 2.08609 A2 2.07542 -0.00017 0.00000 -0.00104 0.00078 2.07619 A3 1.99426 0.00035 0.00000 0.00490 0.00220 1.99646 A4 2.11915 0.00032 0.00000 0.00210 0.00098 2.12012 A5 2.05166 -0.00018 0.00000 0.00013 0.00077 2.05243 A6 2.05166 -0.00018 0.00000 0.00022 0.00077 2.05243 A7 1.81044 -0.00003 0.00000 -0.00204 -0.00207 1.80837 A8 2.08610 -0.00008 0.00000 -0.00028 -0.00001 2.08609 A9 2.07542 -0.00017 0.00000 -0.00087 0.00078 2.07619 A10 1.76607 0.00010 0.00000 -0.00050 -0.00013 1.76594 A11 1.60299 -0.00027 0.00000 -0.00432 -0.00333 1.59966 A12 1.99426 0.00035 0.00000 0.00488 0.00220 1.99646 A13 1.81044 -0.00003 0.00000 -0.00220 -0.00207 1.80837 A14 1.60299 -0.00027 0.00000 -0.00407 -0.00333 1.59966 A15 1.76607 0.00010 0.00000 -0.00069 -0.00013 1.76594 A16 2.07542 -0.00017 0.00000 -0.00104 0.00078 2.07619 A17 2.08610 -0.00008 0.00000 -0.00008 -0.00001 2.08609 A18 1.99426 0.00035 0.00000 0.00490 0.00220 1.99646 A19 2.11915 0.00032 0.00000 0.00210 0.00098 2.12012 A20 2.05166 -0.00018 0.00000 0.00013 0.00077 2.05243 A21 2.05166 -0.00018 0.00000 0.00022 0.00077 2.05243 A22 2.07542 -0.00017 0.00000 -0.00087 0.00078 2.07619 A23 2.08610 -0.00008 0.00000 -0.00028 -0.00001 2.08609 A24 1.99426 0.00035 0.00000 0.00488 0.00220 1.99646 A25 1.81044 -0.00003 0.00000 -0.00220 -0.00207 1.80837 A26 1.76607 0.00010 0.00000 -0.00069 -0.00013 1.76594 A27 1.60299 -0.00027 0.00000 -0.00407 -0.00333 1.59966 A28 1.81044 -0.00003 0.00000 -0.00204 -0.00207 1.80837 A29 1.60299 -0.00027 0.00000 -0.00432 -0.00333 1.59966 A30 1.76607 0.00010 0.00000 -0.00050 -0.00013 1.76594 D1 3.06770 -0.00006 0.00000 0.00165 0.00216 3.06987 D2 0.30242 0.00010 0.00000 -0.00567 -0.00555 0.29688 D3 -0.62435 0.00027 0.00000 0.01064 0.00876 -0.61560 D4 2.89355 0.00043 0.00000 0.00332 0.00105 2.89460 D5 -1.12012 0.00012 0.00000 -0.00241 -0.00379 -1.12392 D6 -3.06770 0.00006 0.00000 -0.00021 -0.00216 -3.06987 D7 0.62435 -0.00027 0.00000 -0.00910 -0.00876 0.61560 D8 1.64516 -0.00004 0.00000 0.00490 0.00392 1.64907 D9 -0.30242 -0.00010 0.00000 0.00710 0.00555 -0.29688 D10 -2.89355 -0.00043 0.00000 -0.00179 -0.00105 -2.89460 D11 0.00000 0.00000 0.00000 -0.00177 0.00000 0.00000 D12 2.10114 -0.00026 0.00000 -0.00448 -0.00056 2.10058 D13 -2.17178 0.00005 0.00000 -0.00048 0.00091 -2.17087 D14 2.17178 -0.00005 0.00000 -0.00313 -0.00091 2.17087 D15 -2.01027 -0.00031 0.00000 -0.00584 -0.00147 -2.01174 D16 0.00000 0.00000 0.00000 -0.00184 0.00000 0.00000 D17 -2.10114 0.00026 0.00000 0.00081 0.00056 -2.10058 D18 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 D19 2.01027 0.00031 0.00000 0.00210 0.00147 2.01174 D20 1.12012 -0.00012 0.00000 0.00410 0.00379 1.12392 D21 -1.64516 0.00004 0.00000 -0.00322 -0.00392 -1.64907 D22 -0.62435 0.00027 0.00000 0.01064 0.00876 -0.61560 D23 2.89355 0.00043 0.00000 0.00332 0.00105 2.89460 D24 3.06770 -0.00006 0.00000 0.00165 0.00216 3.06987 D25 0.30242 0.00010 0.00000 -0.00567 -0.00555 0.29688 D26 0.62435 -0.00027 0.00000 -0.00910 -0.00876 0.61560 D27 -3.06770 0.00006 0.00000 -0.00021 -0.00216 -3.06987 D28 -2.89355 -0.00043 0.00000 -0.00179 -0.00105 -2.89460 D29 -0.30242 -0.00010 0.00000 0.00710 0.00555 -0.29688 D30 1.12012 -0.00012 0.00000 0.00410 0.00379 1.12392 D31 -1.64516 0.00004 0.00000 -0.00322 -0.00392 -1.64907 D32 0.00000 0.00000 0.00000 -0.00177 0.00000 0.00000 D33 -2.10114 0.00026 0.00000 0.00081 0.00056 -2.10058 D34 2.17178 -0.00005 0.00000 -0.00313 -0.00091 2.17087 D35 -2.17178 0.00005 0.00000 -0.00048 0.00091 -2.17087 D36 2.01027 0.00031 0.00000 0.00210 0.00147 2.01174 D37 0.00000 0.00000 0.00000 -0.00184 0.00000 0.00000 D38 2.10114 -0.00026 0.00000 -0.00448 -0.00056 2.10058 D39 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 D40 -2.01027 -0.00031 0.00000 -0.00584 -0.00147 -2.01174 D41 -1.12012 0.00012 0.00000 -0.00241 -0.00379 -1.12392 D42 1.64516 -0.00004 0.00000 0.00490 0.00392 1.64907 Item Value Threshold Converged? Maximum Force 0.002054 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.004197 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-4.206361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891921 -2.273126 1.389245 2 6 0 -0.590022 -0.976908 1.762232 3 6 0 -0.670537 0.070009 0.863384 4 6 0 0.820086 -0.395230 -0.582085 5 6 0 1.356352 -1.584391 -0.125182 6 6 0 0.598702 -2.738365 -0.056224 7 1 0 -0.755239 -3.072282 2.094063 8 1 0 0.026729 -0.839644 2.633501 9 1 0 2.239051 -1.530132 0.488195 10 1 0 -0.143881 -2.918130 -0.809729 11 1 0 1.027237 -3.628611 0.365582 12 1 0 -1.677889 -2.439351 0.677811 13 1 0 -0.365383 1.053968 1.168023 14 1 0 -1.442087 0.056375 0.117704 15 1 0 0.091921 -0.422404 -1.369836 16 1 0 1.417093 0.497638 -0.560458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382188 0.000000 3 C 2.411602 1.382188 0.000000 4 C 3.216148 2.796887 2.127859 0.000000 5 C 2.796887 2.778441 2.796887 1.382188 0.000000 6 C 2.127859 2.796887 3.216148 2.411602 1.382188 7 H 1.074290 2.127910 3.375757 4.100003 3.405537 8 H 2.108782 1.076259 2.108782 3.341693 3.151647 9 H 3.341693 3.151647 3.341693 2.108782 1.076259 10 H 2.410618 3.253055 3.464916 2.710365 2.120887 11 H 2.562887 3.405537 4.100003 3.375757 2.127910 12 H 1.073087 2.120887 2.710365 3.464916 3.253055 13 H 3.375757 2.127910 1.074290 2.562887 3.405537 14 H 2.710365 2.120887 1.073087 2.410618 3.253055 15 H 3.464916 3.253055 2.410618 1.073087 2.120887 16 H 4.100003 3.405537 2.562887 1.074290 2.127910 6 7 8 9 10 6 C 0.000000 7 H 2.562887 0.000000 8 H 3.341693 2.426343 0.000000 9 H 2.108782 3.731328 3.158082 0.000000 10 H 1.073087 2.971453 4.025549 3.047870 0.000000 11 H 1.074290 2.544479 3.731328 2.426343 1.804897 12 H 2.410618 1.804897 3.047870 4.025549 2.189791 13 H 4.100003 4.246819 2.426343 3.731328 4.442761 14 H 3.464916 3.763808 3.047870 4.025549 3.375375 15 H 2.710365 4.442761 4.025549 3.047870 2.568651 16 H 3.375757 4.950742 3.731328 2.426343 3.763808 11 12 13 14 15 11 H 0.000000 12 H 2.971453 0.000000 13 H 4.950742 3.763808 0.000000 14 H 4.442761 2.568651 1.804897 0.000000 15 H 3.763808 3.375375 2.971453 2.189791 0.000000 16 H 4.246819 4.442761 2.544479 2.971453 1.804897 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 1.205801 1.063929 0.178341 2 6 0 0.000000 1.389220 -0.413837 3 6 0 -1.205801 1.063929 0.178341 4 6 0 -1.205801 -1.063929 0.178341 5 6 0 0.000000 -1.389220 -0.413837 6 6 0 1.205801 -1.063929 0.178341 7 1 0 2.123409 1.272239 -0.340023 8 1 0 0.000000 1.579041 -1.473225 9 1 0 0.000000 -1.579041 -1.473225 10 1 0 1.284326 -1.094895 1.248102 11 1 0 2.123409 -1.272239 -0.340023 12 1 0 1.284326 1.094895 1.248102 13 1 0 -2.123409 1.272239 -0.340023 14 1 0 -1.284326 1.094895 1.248102 15 1 0 -1.284326 -1.094895 1.248102 16 1 0 -2.123409 -1.272239 -0.340023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379205 3.7774835 2.3877899 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0436118712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602747346 A.U. after 8 cycles Convg = 0.5080D-08 -V/T = 2.0016 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 0.000206048 -0.000227256 0.001865021 2 6 -0.001362363 0.000035178 -0.000416797 3 6 0.000317780 0.000955321 0.001599620 4 6 0.001820960 0.000486164 0.000141975 5 6 -0.000411145 -0.000261707 -0.001339202 6 6 0.001709227 -0.000696414 0.000407376 7 1 0.000078885 0.000162012 0.000068820 8 1 0.000619914 -0.000163888 -0.000469273 9 1 -0.000485349 0.000181076 0.000602509 10 1 -0.000867882 0.000426119 -0.000565371 11 1 0.000116589 0.000150244 0.000032258 12 1 -0.000423633 0.000287465 -0.000996163 13 1 0.000051410 -0.000128786 0.000134083 14 1 -0.000507653 -0.000601815 -0.000796585 15 1 -0.000951903 -0.000463160 -0.000365793 16 1 0.000089114 -0.000140554 0.000097520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865021 RMS 0.000718519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926190 RMS 0.000289069 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 6 7 8 9 10 11 Eigenvalues --- 0.00600 0.01411 0.01415 0.02057 0.02916 Eigenvalues --- 0.04152 0.04318 0.05323 0.05842 0.06014 Eigenvalues --- 0.06267 0.06474 0.06675 0.07233 0.07869 Eigenvalues --- 0.08116 0.08292 0.08327 0.08438 0.08700 Eigenvalues --- 0.10023 0.11085 0.14973 0.14992 0.15176 Eigenvalues --- 0.15982 0.19272 0.21803 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36447 0.36735 0.39357 0.41496 Eigenvalues --- 0.43161 0.452581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D19 1 0.21868 0.21868 0.21545 0.21545 0.21545 D36 D37 D16 D12 D38 1 0.21545 0.21222 0.21222 0.21108 0.21108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08866 0.00308 0.00000 0.00600 2 R2 0.00567 0.00000 0.00060 0.01411 3 R3 0.00471 0.00000 0.00000 0.01415 4 R4 -0.08866 -0.00308 0.00000 0.02057 5 R5 0.00000 0.00000 -0.00050 0.02916 6 R6 0.54243 0.00000 0.00000 0.04152 7 R7 -0.00567 0.00000 0.00000 0.04318 8 R8 -0.00471 0.00000 0.00000 0.05323 9 R9 -0.08866 0.00308 0.00007 0.05842 10 R10 -0.00471 0.00000 0.00000 0.06014 11 R11 -0.00567 0.00000 0.00000 0.06267 12 R12 0.08866 -0.00308 0.00000 0.06474 13 R13 0.00000 0.00000 0.00000 0.06675 14 R14 0.00471 0.00000 -0.00077 0.07233 15 R15 0.00567 0.00000 0.00000 0.07869 16 R16 -0.54243 0.00000 0.00000 0.08116 17 A1 -0.05233 -0.01136 0.00000 0.08292 18 A2 -0.04180 0.00979 0.00000 0.08327 19 A3 -0.02414 -0.00122 0.00000 0.08438 20 A4 0.00000 0.00000 0.00000 0.08700 21 A5 -0.01494 0.00462 0.00000 0.10023 22 A6 0.01494 -0.00462 -0.00007 0.11085 23 A7 -0.09862 -0.00913 0.00000 0.14973 24 A8 0.05233 0.01136 0.00000 0.14992 25 A9 0.04180 -0.00979 0.00101 0.15176 26 A10 -0.05766 -0.01049 0.00000 0.15982 27 A11 -0.07006 0.01416 0.00000 0.19272 28 A12 0.02414 0.00122 0.00111 0.21803 29 A13 -0.09862 0.00913 0.00000 0.36030 30 A14 -0.07006 -0.01416 0.00000 0.36030 31 A15 -0.05766 0.01049 0.00000 0.36030 32 A16 0.04180 0.00979 -0.00048 0.36052 33 A17 0.05233 -0.01136 0.00000 0.36058 34 A18 0.02414 -0.00122 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01494 0.00462 0.00000 0.36369 37 A21 -0.01494 -0.00462 0.00018 0.36447 38 A22 -0.04180 -0.00979 0.00173 0.36735 39 A23 -0.05233 0.01136 0.00000 0.39357 40 A24 -0.02414 0.00122 0.00000 0.41496 41 A25 0.09862 0.00913 0.00000 0.43161 42 A26 0.05766 0.01049 -0.00081 0.45258 43 A27 0.07006 -0.01416 0.000001000.00000 44 A28 0.09862 -0.00913 0.000001000.00000 45 A29 0.07006 0.01416 0.000001000.00000 46 A30 0.05766 -0.01049 0.000001000.00000 47 D1 0.16586 -0.08311 0.000001000.00000 48 D2 0.16284 -0.08217 0.000001000.00000 49 D3 -0.07892 -0.08906 0.000001000.00000 50 D4 -0.08193 -0.08813 0.000001000.00000 51 D5 0.04983 -0.09712 0.000001000.00000 52 D6 0.16586 -0.08311 0.000001000.00000 53 D7 -0.07892 -0.08906 0.000001000.00000 54 D8 0.04681 -0.09618 0.000001000.00000 55 D9 0.16284 -0.08217 0.000001000.00000 56 D10 -0.08193 -0.08813 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 0.00550 0.21108 0.000001000.00000 59 D13 0.00681 0.20785 0.000001000.00000 60 D14 -0.00681 0.20785 0.000001000.00000 61 D15 -0.00131 0.21545 0.000001000.00000 62 D16 0.00000 0.21222 0.000001000.00000 63 D17 -0.00550 0.21108 0.000001000.00000 64 D18 0.00000 0.21868 0.000001000.00000 65 D19 0.00131 0.21545 0.000001000.00000 66 D20 -0.04983 -0.09712 0.000001000.00000 67 D21 -0.04681 -0.09618 0.000001000.00000 68 D22 0.07892 -0.08906 0.000001000.00000 69 D23 0.08193 -0.08813 0.000001000.00000 70 D24 -0.16586 -0.08311 0.000001000.00000 71 D25 -0.16284 -0.08217 0.000001000.00000 72 D26 0.07892 -0.08906 0.000001000.00000 73 D27 -0.16586 -0.08311 0.000001000.00000 74 D28 0.08193 -0.08813 0.000001000.00000 75 D29 -0.16284 -0.08217 0.000001000.00000 76 D30 0.04983 -0.09712 0.000001000.00000 77 D31 0.04681 -0.09618 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 0.00550 0.21108 0.000001000.00000 80 D34 0.00681 0.20785 0.000001000.00000 81 D35 -0.00681 0.20785 0.000001000.00000 82 D36 -0.00131 0.21545 0.000001000.00000 83 D37 0.00000 0.21222 0.000001000.00000 84 D38 -0.00550 0.21108 0.000001000.00000 85 D39 0.00000 0.21868 0.000001000.00000 86 D40 0.00131 0.21545 0.000001000.00000 87 D41 -0.04983 -0.09712 0.000001000.00000 88 D42 -0.04681 -0.09618 0.000001000.00000 RFO step: Lambda0=6.004645083D-03 Lambda=-6.47564622D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285291 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 ClnCor: largest displacement from symmetrization is 2.90D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 -0.00026 0.00000 -0.00055 -0.00071 2.61125 R2 2.03011 -0.00007 0.00000 -0.00041 -0.00041 2.02971 R3 2.02784 0.00093 0.00000 0.00198 0.00322 2.03106 R4 2.61196 -0.00026 0.00000 -0.00057 -0.00071 2.61125 R5 2.03384 -0.00005 0.00000 -0.00007 -0.00007 2.03376 R6 4.02107 0.00073 0.00000 0.01705 0.01721 4.03828 R7 2.03011 -0.00007 0.00000 -0.00041 -0.00041 2.02971 R8 2.02784 0.00093 0.00000 0.00198 0.00322 2.03106 R9 2.61196 -0.00026 0.00000 -0.00055 -0.00071 2.61125 R10 2.02784 0.00093 0.00000 0.00198 0.00322 2.03106 R11 2.03011 -0.00007 0.00000 -0.00041 -0.00041 2.02971 R12 2.61196 -0.00026 0.00000 -0.00057 -0.00071 2.61125 R13 2.03384 -0.00005 0.00000 -0.00007 -0.00007 2.03376 R14 2.02784 0.00093 0.00000 0.00198 0.00322 2.03106 R15 2.03011 -0.00007 0.00000 -0.00041 -0.00041 2.02971 R16 4.02107 0.00073 0.00000 0.01705 0.01721 4.03828 A1 2.08609 0.00004 0.00000 0.00195 0.00190 2.08799 A2 2.07619 -0.00020 0.00000 -0.00157 -0.00235 2.07385 A3 1.99646 0.00024 0.00000 0.00459 0.00568 2.00214 A4 2.12012 0.00045 0.00000 0.00280 0.00326 2.12338 A5 2.05243 -0.00026 0.00000 -0.00035 -0.00062 2.05181 A6 2.05243 -0.00026 0.00000 -0.00038 -0.00062 2.05181 A7 1.80837 -0.00006 0.00000 -0.00385 -0.00383 1.80454 A8 2.08609 0.00004 0.00000 0.00203 0.00190 2.08799 A9 2.07619 -0.00020 0.00000 -0.00164 -0.00235 2.07385 A10 1.76594 0.00005 0.00000 -0.00147 -0.00163 1.76431 A11 1.59966 -0.00013 0.00000 -0.00416 -0.00457 1.59508 A12 1.99646 0.00024 0.00000 0.00460 0.00568 2.00214 A13 1.80837 -0.00006 0.00000 -0.00378 -0.00383 1.80454 A14 1.59966 -0.00013 0.00000 -0.00426 -0.00457 1.59508 A15 1.76594 0.00005 0.00000 -0.00140 -0.00163 1.76431 A16 2.07619 -0.00020 0.00000 -0.00157 -0.00235 2.07385 A17 2.08609 0.00004 0.00000 0.00195 0.00190 2.08799 A18 1.99646 0.00024 0.00000 0.00459 0.00568 2.00214 A19 2.12012 0.00045 0.00000 0.00280 0.00326 2.12338 A20 2.05243 -0.00026 0.00000 -0.00035 -0.00062 2.05181 A21 2.05243 -0.00026 0.00000 -0.00038 -0.00062 2.05181 A22 2.07619 -0.00020 0.00000 -0.00164 -0.00235 2.07385 A23 2.08609 0.00004 0.00000 0.00203 0.00190 2.08799 A24 1.99646 0.00024 0.00000 0.00460 0.00568 2.00214 A25 1.80837 -0.00006 0.00000 -0.00378 -0.00383 1.80454 A26 1.76594 0.00005 0.00000 -0.00140 -0.00163 1.76431 A27 1.59966 -0.00013 0.00000 -0.00426 -0.00457 1.59508 A28 1.80837 -0.00006 0.00000 -0.00385 -0.00383 1.80454 A29 1.59966 -0.00013 0.00000 -0.00416 -0.00457 1.59508 A30 1.76594 0.00005 0.00000 -0.00147 -0.00163 1.76431 D1 3.06987 -0.00009 0.00000 0.00261 0.00240 3.07227 D2 0.29688 0.00017 0.00000 -0.00359 -0.00364 0.29324 D3 -0.61560 0.00013 0.00000 0.01397 0.01474 -0.60086 D4 2.89460 0.00039 0.00000 0.00777 0.00870 2.90329 D5 -1.12392 0.00013 0.00000 -0.00677 -0.00621 -1.13013 D6 -3.06987 0.00009 0.00000 -0.00320 -0.00240 -3.07227 D7 0.61560 -0.00013 0.00000 -0.01461 -0.01474 0.60086 D8 1.64907 -0.00013 0.00000 -0.00056 -0.00017 1.64890 D9 -0.29688 -0.00017 0.00000 0.00300 0.00364 -0.29324 D10 -2.89460 -0.00039 0.00000 -0.00840 -0.00870 -2.90329 D11 0.00000 0.00000 0.00000 0.00072 0.00000 0.00000 D12 2.10058 -0.00026 0.00000 -0.00285 -0.00444 2.09613 D13 -2.17087 -0.00004 0.00000 0.00070 0.00013 -2.17073 D14 2.17087 0.00004 0.00000 0.00078 -0.00013 2.17073 D15 -2.01174 -0.00022 0.00000 -0.00280 -0.00458 -2.01632 D16 0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 D17 -2.10058 0.00026 0.00000 0.00435 0.00444 -2.09613 D18 0.00000 0.00000 0.00000 0.00078 0.00000 0.00000 D19 2.01174 0.00022 0.00000 0.00433 0.00458 2.01632 D20 1.12392 -0.00013 0.00000 0.00608 0.00621 1.13013 D21 -1.64907 0.00013 0.00000 -0.00012 0.00017 -1.64890 D22 -0.61560 0.00013 0.00000 0.01397 0.01474 -0.60086 D23 2.89460 0.00039 0.00000 0.00777 0.00870 2.90329 D24 3.06987 -0.00009 0.00000 0.00261 0.00240 3.07227 D25 0.29688 0.00017 0.00000 -0.00359 -0.00364 0.29324 D26 0.61560 -0.00013 0.00000 -0.01461 -0.01474 0.60086 D27 -3.06987 0.00009 0.00000 -0.00320 -0.00240 -3.07227 D28 -2.89460 -0.00039 0.00000 -0.00840 -0.00870 -2.90329 D29 -0.29688 -0.00017 0.00000 0.00300 0.00364 -0.29324 D30 1.12392 -0.00013 0.00000 0.00608 0.00621 1.13013 D31 -1.64907 0.00013 0.00000 -0.00012 0.00017 -1.64890 D32 0.00000 0.00000 0.00000 0.00072 0.00000 0.00000 D33 -2.10058 0.00026 0.00000 0.00435 0.00444 -2.09613 D34 2.17087 0.00004 0.00000 0.00078 -0.00013 2.17073 D35 -2.17087 -0.00004 0.00000 0.00070 0.00013 -2.17073 D36 2.01174 0.00022 0.00000 0.00433 0.00458 2.01632 D37 0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 D38 2.10058 -0.00026 0.00000 -0.00285 -0.00444 2.09613 D39 0.00000 0.00000 0.00000 0.00078 0.00000 0.00000 D40 -2.01174 -0.00022 0.00000 -0.00280 -0.00458 -2.01632 D41 -1.12392 0.00013 0.00000 -0.00677 -0.00621 -1.13013 D42 1.64907 -0.00013 0.00000 -0.00056 -0.00017 1.64890 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.007532 0.001800 NO RMS Displacement 0.002953 0.001200 NO Predicted change in Energy=-3.048621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894802 -2.272832 1.392881 2 6 0 -0.588871 -0.976973 1.762427 3 6 0 -0.673277 0.071801 0.866683 4 6 0 0.823725 -0.395428 -0.584971 5 6 0 1.356539 -1.584155 -0.124053 6 6 0 0.602199 -2.740061 -0.058773 7 1 0 -0.756778 -3.072405 2.096634 8 1 0 0.029560 -0.840131 2.632523 9 1 0 2.238023 -1.529414 0.490959 10 1 0 -0.144901 -2.914440 -0.811509 11 1 0 1.029617 -3.629957 0.364352 12 1 0 -1.678471 -2.435797 0.675606 13 1 0 -0.366771 1.055441 1.170235 14 1 0 -1.443382 0.052389 0.117191 15 1 0 0.090188 -0.426253 -1.369924 16 1 0 1.419624 0.497889 -0.562046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381814 0.000000 3 C 2.413144 1.381814 0.000000 4 C 3.223333 2.800696 2.136964 0.000000 5 C 2.800696 2.777066 2.800696 1.381814 0.000000 6 C 2.136964 2.800696 3.223333 2.413144 1.381814 7 H 1.074075 2.128550 3.377245 4.105508 3.407704 8 H 2.108030 1.076220 2.108030 3.343759 3.148516 9 H 3.343759 3.148516 3.343759 2.108030 1.076220 10 H 2.415232 3.252082 3.465999 2.708316 2.120513 11 H 2.569640 3.407704 4.105508 3.377245 2.128550 12 H 1.074792 2.120513 2.708316 3.465999 3.252082 13 H 3.377245 2.128550 1.074075 2.569640 3.407704 14 H 2.708316 2.120513 1.074792 2.415232 3.252082 15 H 3.465999 3.252082 2.415232 1.074792 2.120513 16 H 4.105508 3.407704 2.569640 1.074075 2.128550 6 7 8 9 10 6 C 0.000000 7 H 2.569640 0.000000 8 H 3.343759 2.426634 0.000000 9 H 2.108030 3.732002 3.152573 0.000000 10 H 1.074792 2.976010 4.024245 3.048450 0.000000 11 H 1.074075 2.550073 3.732002 2.426634 1.809449 12 H 2.415232 1.809449 3.048450 4.024245 2.189166 13 H 4.105508 4.248462 2.426634 3.732002 4.442577 14 H 3.465999 3.762175 3.048450 4.024245 3.369067 15 H 2.708316 4.442577 4.024245 3.048450 2.560892 16 H 3.377245 4.955028 3.732002 2.426634 3.762175 11 12 13 14 15 11 H 0.000000 12 H 2.976010 0.000000 13 H 4.955028 3.762175 0.000000 14 H 4.442577 2.560892 1.809449 0.000000 15 H 3.762175 3.369067 2.976010 2.189166 0.000000 16 H 4.248462 4.442577 2.550073 2.976010 1.809449 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 1.206572 1.068482 0.178306 2 6 0 0.000000 1.388533 -0.414283 3 6 0 -1.206572 1.068482 0.178306 4 6 0 -1.206572 -1.068482 0.178306 5 6 0 0.000000 -1.388533 -0.414283 6 6 0 1.206572 -1.068482 0.178306 7 1 0 2.124231 1.275036 -0.340224 8 1 0 0.000000 1.576286 -1.473999 9 1 0 0.000000 -1.576286 -1.473999 10 1 0 1.280446 -1.094583 1.250238 11 1 0 2.124231 -1.275036 -0.340224 12 1 0 1.280446 1.094583 1.250238 13 1 0 -2.124231 1.275036 -0.340224 14 1 0 -1.280446 1.094583 1.250238 15 1 0 -1.280446 -1.094583 1.250238 16 1 0 -2.124231 -1.275036 -0.340224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339287 3.7644445 2.3822541 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8663977729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602784690 A.U. after 8 cycles Convg = 0.8152D-08 -V/T = 2.0017 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 -0.000069336 0.000350853 0.000001596 2 6 -0.001422944 0.000202683 0.000304067 3 6 -0.000130691 -0.000298530 0.000147335 4 6 0.000046356 -0.000353788 -0.000024349 5 6 0.000325124 -0.000342907 -0.001391049 6 6 0.000107711 0.000295595 -0.000170088 7 1 -0.000149543 0.000097790 -0.000025020 8 1 0.000574060 -0.000130638 -0.000340421 9 1 -0.000353379 0.000158825 0.000558924 10 1 0.000281394 0.000037761 0.000339743 11 1 0.000003374 0.000050063 -0.000173304 12 1 0.000340128 0.000019429 0.000282787 13 1 -0.000165469 -0.000070768 0.000012809 14 1 0.000342251 0.000041896 0.000277745 15 1 0.000283516 0.000060228 0.000334700 16 1 -0.000012552 -0.000118494 -0.000135475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422944 RMS 0.000372704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000486451 RMS 0.000176940 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 6 7 8 9 10 11 12 Eigenvalues --- 0.00600 0.01422 0.01588 0.02053 0.02689 Eigenvalues --- 0.04128 0.04338 0.05313 0.05840 0.06014 Eigenvalues --- 0.06293 0.06466 0.06652 0.07169 0.07873 Eigenvalues --- 0.08111 0.08286 0.08316 0.08450 0.08705 Eigenvalues --- 0.09988 0.11029 0.15008 0.15026 0.15253 Eigenvalues --- 0.15920 0.19259 0.21884 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36450 0.36819 0.39368 0.41505 Eigenvalues --- 0.43175 0.451261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21882 0.21882 0.21557 0.21557 0.21557 D15 D37 D16 D38 D12 1 0.21557 0.21233 0.21233 0.21111 0.21111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08869 0.00308 0.00000 0.00600 2 R2 0.00567 0.00000 0.00000 0.01422 3 R3 0.00471 0.00000 0.00025 0.01588 4 R4 -0.08869 -0.00308 0.00000 0.02053 5 R5 0.00000 0.00000 -0.00029 0.02689 6 R6 0.54236 0.00000 0.00000 0.04128 7 R7 -0.00567 0.00000 0.00000 0.04338 8 R8 -0.00471 0.00000 0.00000 0.05313 9 R9 -0.08869 0.00308 0.00010 0.05840 10 R10 -0.00471 0.00000 0.00000 0.06014 11 R11 -0.00567 0.00000 0.00000 0.06293 12 R12 0.08869 -0.00308 0.00000 0.06466 13 R13 0.00000 0.00000 0.00000 0.06652 14 R14 0.00471 0.00000 0.00024 0.07169 15 R15 0.00567 0.00000 0.00000 0.07873 16 R16 -0.54236 0.00000 0.00000 0.08111 17 A1 -0.05164 -0.01142 0.00000 0.08286 18 A2 -0.04073 0.00989 0.00000 0.08316 19 A3 -0.02349 -0.00123 -0.00011 0.08450 20 A4 0.00000 0.00000 0.00000 0.08705 21 A5 -0.01504 0.00453 0.00000 0.09988 22 A6 0.01504 -0.00453 -0.00001 0.11029 23 A7 -0.09867 -0.00918 0.00000 0.15008 24 A8 0.05164 0.01142 0.00000 0.15026 25 A9 0.04073 -0.00989 0.00084 0.15253 26 A10 -0.05745 -0.01054 0.00000 0.15920 27 A11 -0.07027 0.01420 0.00000 0.19259 28 A12 0.02349 0.00123 0.00020 0.21884 29 A13 -0.09867 0.00918 0.00000 0.36030 30 A14 -0.07027 -0.01420 0.00000 0.36030 31 A15 -0.05745 0.01054 0.00000 0.36030 32 A16 0.04073 0.00989 0.00002 0.36032 33 A17 0.05164 -0.01142 0.00000 0.36058 34 A18 0.02349 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01504 0.00453 0.00000 0.36369 37 A21 -0.01504 -0.00453 -0.00011 0.36450 38 A22 -0.04073 -0.00989 -0.00096 0.36819 39 A23 -0.05164 0.01142 0.00000 0.39368 40 A24 -0.02349 0.00123 0.00000 0.41505 41 A25 0.09867 0.00918 0.00000 0.43175 42 A26 0.05745 0.01054 -0.00092 0.45126 43 A27 0.07027 -0.01420 0.000001000.00000 44 A28 0.09867 -0.00918 0.000001000.00000 45 A29 0.07027 0.01420 0.000001000.00000 46 A30 0.05745 -0.01054 0.000001000.00000 47 D1 0.16611 -0.08292 0.000001000.00000 48 D2 0.16313 -0.08203 0.000001000.00000 49 D3 -0.07903 -0.08893 0.000001000.00000 50 D4 -0.08201 -0.08803 0.000001000.00000 51 D5 0.04981 -0.09706 0.000001000.00000 52 D6 0.16611 -0.08292 0.000001000.00000 53 D7 -0.07903 -0.08893 0.000001000.00000 54 D8 0.04683 -0.09616 0.000001000.00000 55 D9 0.16313 -0.08203 0.000001000.00000 56 D10 -0.08201 -0.08803 0.000001000.00000 57 D11 0.00000 0.20339 0.000001000.00000 58 D12 0.00570 0.21111 0.000001000.00000 59 D13 0.00680 0.20786 0.000001000.00000 60 D14 -0.00680 0.20786 0.000001000.00000 61 D15 -0.00110 0.21557 0.000001000.00000 62 D16 0.00000 0.21233 0.000001000.00000 63 D17 -0.00570 0.21111 0.000001000.00000 64 D18 0.00000 0.21882 0.000001000.00000 65 D19 0.00110 0.21557 0.000001000.00000 66 D20 -0.04981 -0.09706 0.000001000.00000 67 D21 -0.04683 -0.09616 0.000001000.00000 68 D22 0.07903 -0.08893 0.000001000.00000 69 D23 0.08201 -0.08803 0.000001000.00000 70 D24 -0.16611 -0.08292 0.000001000.00000 71 D25 -0.16313 -0.08203 0.000001000.00000 72 D26 0.07903 -0.08893 0.000001000.00000 73 D27 -0.16611 -0.08292 0.000001000.00000 74 D28 0.08201 -0.08803 0.000001000.00000 75 D29 -0.16313 -0.08203 0.000001000.00000 76 D30 0.04981 -0.09706 0.000001000.00000 77 D31 0.04683 -0.09616 0.000001000.00000 78 D32 0.00000 0.20339 0.000001000.00000 79 D33 0.00570 0.21111 0.000001000.00000 80 D34 0.00680 0.20786 0.000001000.00000 81 D35 -0.00680 0.20786 0.000001000.00000 82 D36 -0.00110 0.21557 0.000001000.00000 83 D37 0.00000 0.21233 0.000001000.00000 84 D38 -0.00570 0.21111 0.000001000.00000 85 D39 0.00000 0.21882 0.000001000.00000 86 D40 0.00110 0.21557 0.000001000.00000 87 D41 -0.04981 -0.09706 0.000001000.00000 88 D42 -0.04683 -0.09616 0.000001000.00000 RFO step: Lambda0=6.001157210D-03 Lambda=-1.73126670D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187836 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 2.55D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 -0.00042 0.00000 -0.00082 -0.00068 2.61057 R2 2.02971 -0.00011 0.00000 -0.00039 -0.00039 2.02932 R3 2.03106 -0.00044 0.00000 -0.00129 -0.00238 2.02868 R4 2.61125 -0.00042 0.00000 -0.00080 -0.00068 2.61057 R5 2.03376 0.00004 0.00000 0.00018 0.00018 2.03394 R6 4.03828 0.00049 0.00000 0.00628 0.00614 4.04442 R7 2.02971 -0.00011 0.00000 -0.00039 -0.00039 2.02932 R8 2.03106 -0.00044 0.00000 -0.00129 -0.00238 2.02868 R9 2.61125 -0.00042 0.00000 -0.00082 -0.00068 2.61057 R10 2.03106 -0.00044 0.00000 -0.00129 -0.00238 2.02868 R11 2.02971 -0.00011 0.00000 -0.00039 -0.00039 2.02932 R12 2.61125 -0.00042 0.00000 -0.00080 -0.00068 2.61057 R13 2.03376 0.00004 0.00000 0.00018 0.00018 2.03394 R14 2.03106 -0.00044 0.00000 -0.00129 -0.00238 2.02868 R15 2.02971 -0.00011 0.00000 -0.00039 -0.00039 2.02932 R16 4.03828 0.00049 0.00000 0.00628 0.00614 4.04442 A1 2.08799 -0.00003 0.00000 0.00016 0.00019 2.08818 A2 2.07385 0.00002 0.00000 0.00053 0.00119 2.07504 A3 2.00214 -0.00002 0.00000 0.00015 -0.00082 2.00132 A4 2.12338 -0.00003 0.00000 -0.00095 -0.00136 2.12202 A5 2.05181 -0.00004 0.00000 0.00008 0.00031 2.05212 A6 2.05181 -0.00004 0.00000 0.00011 0.00031 2.05212 A7 1.80454 0.00007 0.00000 -0.00084 -0.00085 1.80368 A8 2.08799 -0.00003 0.00000 0.00009 0.00019 2.08818 A9 2.07385 0.00002 0.00000 0.00059 0.00119 2.07504 A10 1.76431 0.00004 0.00000 -0.00041 -0.00027 1.76404 A11 1.59508 -0.00003 0.00000 -0.00031 0.00005 1.59513 A12 2.00214 -0.00002 0.00000 0.00014 -0.00082 2.00132 A13 1.80454 0.00007 0.00000 -0.00090 -0.00085 1.80368 A14 1.59508 -0.00003 0.00000 -0.00022 0.00005 1.59513 A15 1.76431 0.00004 0.00000 -0.00047 -0.00027 1.76404 A16 2.07385 0.00002 0.00000 0.00053 0.00119 2.07504 A17 2.08799 -0.00003 0.00000 0.00016 0.00019 2.08818 A18 2.00214 -0.00002 0.00000 0.00015 -0.00082 2.00132 A19 2.12338 -0.00003 0.00000 -0.00095 -0.00136 2.12202 A20 2.05181 -0.00004 0.00000 0.00008 0.00031 2.05212 A21 2.05181 -0.00004 0.00000 0.00011 0.00031 2.05212 A22 2.07385 0.00002 0.00000 0.00059 0.00119 2.07504 A23 2.08799 -0.00003 0.00000 0.00009 0.00019 2.08818 A24 2.00214 -0.00002 0.00000 0.00014 -0.00082 2.00132 A25 1.80454 0.00007 0.00000 -0.00090 -0.00085 1.80368 A26 1.76431 0.00004 0.00000 -0.00047 -0.00027 1.76404 A27 1.59508 -0.00003 0.00000 -0.00022 0.00005 1.59513 A28 1.80454 0.00007 0.00000 -0.00084 -0.00085 1.80368 A29 1.59508 -0.00003 0.00000 -0.00031 0.00005 1.59513 A30 1.76431 0.00004 0.00000 -0.00041 -0.00027 1.76404 D1 3.07227 -0.00006 0.00000 0.00150 0.00168 3.07395 D2 0.29324 0.00026 0.00000 0.00385 0.00389 0.29713 D3 -0.60086 -0.00014 0.00000 0.00326 0.00259 -0.59827 D4 2.90329 0.00017 0.00000 0.00561 0.00480 2.90809 D5 -1.13013 0.00013 0.00000 -0.00204 -0.00253 -1.13266 D6 -3.07227 0.00006 0.00000 -0.00099 -0.00168 -3.07395 D7 0.60086 0.00014 0.00000 -0.00271 -0.00259 0.59827 D8 1.64890 -0.00018 0.00000 -0.00439 -0.00474 1.64416 D9 -0.29324 -0.00026 0.00000 -0.00334 -0.00389 -0.29713 D10 -2.90329 -0.00017 0.00000 -0.00506 -0.00480 -2.90809 D11 0.00000 0.00000 0.00000 -0.00063 0.00000 0.00000 D12 2.09613 0.00002 0.00000 -0.00029 0.00111 2.09725 D13 -2.17073 -0.00001 0.00000 -0.00025 0.00025 -2.17048 D14 2.17073 0.00001 0.00000 -0.00105 -0.00025 2.17048 D15 -2.01632 0.00003 0.00000 -0.00071 0.00086 -2.01546 D16 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 D17 -2.09613 -0.00002 0.00000 -0.00102 -0.00111 -2.09725 D18 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 D19 2.01632 -0.00003 0.00000 -0.00064 -0.00086 2.01546 D20 1.13013 -0.00013 0.00000 0.00265 0.00253 1.13266 D21 -1.64890 0.00018 0.00000 0.00499 0.00474 -1.64416 D22 -0.60086 -0.00014 0.00000 0.00326 0.00259 -0.59827 D23 2.90329 0.00017 0.00000 0.00561 0.00480 2.90809 D24 3.07227 -0.00006 0.00000 0.00150 0.00168 3.07395 D25 0.29324 0.00026 0.00000 0.00385 0.00389 0.29713 D26 0.60086 0.00014 0.00000 -0.00271 -0.00259 0.59827 D27 -3.07227 0.00006 0.00000 -0.00099 -0.00168 -3.07395 D28 -2.90329 -0.00017 0.00000 -0.00506 -0.00480 -2.90809 D29 -0.29324 -0.00026 0.00000 -0.00334 -0.00389 -0.29713 D30 1.13013 -0.00013 0.00000 0.00265 0.00253 1.13266 D31 -1.64890 0.00018 0.00000 0.00499 0.00474 -1.64416 D32 0.00000 0.00000 0.00000 -0.00063 0.00000 0.00000 D33 -2.09613 -0.00002 0.00000 -0.00102 -0.00111 -2.09725 D34 2.17073 0.00001 0.00000 -0.00105 -0.00025 2.17048 D35 -2.17073 -0.00001 0.00000 -0.00025 0.00025 -2.17048 D36 2.01632 -0.00003 0.00000 -0.00064 -0.00086 2.01546 D37 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 D38 2.09613 0.00002 0.00000 -0.00029 0.00111 2.09725 D39 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 D40 -2.01632 0.00003 0.00000 -0.00071 0.00086 -2.01546 D41 -1.13013 0.00013 0.00000 -0.00204 -0.00253 -1.13266 D42 1.64890 -0.00018 0.00000 -0.00439 -0.00474 1.64416 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.007880 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-7.202131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896365 -2.271788 1.393325 2 6 0 -0.588657 -0.976824 1.763181 3 6 0 -0.674982 0.071342 0.867464 4 6 0 0.824296 -0.396598 -0.586397 5 6 0 1.357306 -1.584179 -0.123835 6 6 0 0.602912 -2.739728 -0.060537 7 1 0 -0.758802 -3.071864 2.096284 8 1 0 0.033730 -0.840929 2.630720 9 1 0 2.236140 -1.528324 0.495026 10 1 0 -0.143272 -2.913841 -0.812446 11 1 0 1.029413 -3.629984 0.362239 12 1 0 -1.679149 -2.434478 0.676907 13 1 0 -0.368871 1.055174 1.170067 14 1 0 -1.444232 0.051890 0.118900 15 1 0 0.091645 -0.427473 -1.370452 16 1 0 1.419344 0.497054 -0.563978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.411596 1.381452 0.000000 4 C 3.224331 2.802430 2.140213 0.000000 5 C 2.802430 2.777856 2.802430 1.381452 0.000000 6 C 2.140213 2.802430 3.224331 2.411596 1.381452 7 H 1.073871 2.128169 3.375910 4.106096 3.408820 8 H 2.107981 1.076317 2.107981 3.342494 3.145131 9 H 3.342494 3.145131 3.342494 2.107981 1.076317 10 H 2.417603 3.253345 3.466428 2.706251 2.119887 11 H 2.572247 3.408820 4.106096 3.375910 2.128169 12 H 1.073533 2.119887 2.706251 3.466428 3.253345 13 H 3.375910 2.128169 1.073871 2.572247 3.408820 14 H 2.706251 2.119887 1.073533 2.417603 3.253345 15 H 3.466428 3.253345 2.417603 1.073533 2.119887 16 H 4.106096 3.408820 2.572247 1.073871 2.128169 6 7 8 9 10 6 C 0.000000 7 H 2.572247 0.000000 8 H 3.342494 2.427097 0.000000 9 H 2.107981 3.730445 3.143932 0.000000 10 H 1.073533 2.977341 4.022895 3.048072 0.000000 11 H 1.073871 2.552670 3.730445 2.427097 1.807743 12 H 2.417603 1.807743 3.048072 4.022895 2.192459 13 H 4.106096 4.247631 2.427097 3.730445 4.442334 14 H 3.466428 3.760014 3.048072 4.022895 3.369786 15 H 2.706251 4.442334 4.022895 3.048072 2.559020 16 H 3.375910 4.955652 3.730445 2.427097 3.760014 11 12 13 14 15 11 H 0.000000 12 H 2.977341 0.000000 13 H 4.955652 3.760014 0.000000 14 H 4.442334 2.559020 1.807743 0.000000 15 H 3.760014 3.369786 2.977341 2.192459 0.000000 16 H 4.247631 4.442334 2.552670 2.977341 1.807743 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 1.205798 1.070107 0.178798 2 6 0 0.000000 1.388928 -0.415184 3 6 0 -1.205798 1.070107 0.178798 4 6 0 -1.205798 -1.070107 0.178798 5 6 0 0.000000 -1.388928 -0.415184 6 6 0 1.205798 -1.070107 0.178798 7 1 0 2.123815 1.276335 -0.338804 8 1 0 0.000000 1.571966 -1.475823 9 1 0 0.000000 -1.571966 -1.475823 10 1 0 1.279510 -1.096230 1.249479 11 1 0 2.123815 -1.276335 -0.338804 12 1 0 1.279510 1.096230 1.249479 13 1 0 -2.123815 1.276335 -0.338804 14 1 0 -1.279510 1.096230 1.249479 15 1 0 -1.279510 -1.096230 1.249479 16 1 0 -2.123815 -1.276335 -0.338804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372120 3.7583055 2.3812752 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8559057360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602793196 A.U. after 8 cycles Convg = 0.5598D-08 -V/T = 2.0017 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 0.000652801 -0.000000700 0.000590147 2 6 -0.001166106 0.000109000 -0.000005240 3 6 0.000665549 0.000134233 0.000559865 4 6 0.000586296 0.000158969 0.000636717 5 6 0.000006802 -0.000257077 -0.001142619 6 6 0.000573548 0.000024036 0.000666999 7 1 -0.000003656 -0.000037573 0.000068778 8 1 0.000304069 -0.000092332 -0.000283401 9 1 -0.000292377 0.000093825 0.000294977 10 1 -0.000388076 0.000023194 -0.000342090 11 1 0.000053882 -0.000055531 0.000012983 12 1 -0.000325666 0.000003715 -0.000402609 13 1 0.000005862 0.000063162 0.000046170 14 1 -0.000336958 -0.000115802 -0.000375787 15 1 -0.000399368 -0.000096323 -0.000315267 16 1 0.000063399 0.000045204 -0.000009624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166106 RMS 0.000390005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000505581 RMS 0.000150496 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 6 7 8 9 10 11 12 13 Eigenvalues --- 0.00600 0.01257 0.01424 0.02055 0.02429 Eigenvalues --- 0.04129 0.04341 0.05312 0.05842 0.06010 Eigenvalues --- 0.06293 0.06466 0.06644 0.07063 0.07872 Eigenvalues --- 0.08110 0.08283 0.08314 0.08435 0.08701 Eigenvalues --- 0.09982 0.11023 0.14598 0.14995 0.15012 Eigenvalues --- 0.15906 0.19242 0.22029 0.35995 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36431 0.37258 0.39374 0.41500 Eigenvalues --- 0.43177 0.451731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21886 0.21886 0.21562 0.21562 0.21562 D15 D37 D16 D38 D12 1 0.21562 0.21238 0.21238 0.21115 0.21115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08871 0.00309 0.00000 0.00600 2 R2 0.00567 0.00000 0.00028 0.01257 3 R3 0.00471 0.00000 0.00000 0.01424 4 R4 -0.08871 -0.00309 0.00000 0.02055 5 R5 0.00000 0.00000 -0.00012 0.02429 6 R6 0.54226 0.00000 0.00000 0.04129 7 R7 -0.00567 0.00000 0.00000 0.04341 8 R8 -0.00471 0.00000 0.00000 0.05312 9 R9 -0.08871 0.00309 0.00008 0.05842 10 R10 -0.00471 0.00000 0.00000 0.06010 11 R11 -0.00567 0.00000 0.00000 0.06293 12 R12 0.08871 -0.00309 0.00000 0.06466 13 R13 0.00000 0.00000 0.00000 0.06644 14 R14 0.00471 0.00000 -0.00018 0.07063 15 R15 0.00567 0.00000 0.00000 0.07872 16 R16 -0.54226 0.00000 0.00000 0.08110 17 A1 -0.05152 -0.01142 0.00000 0.08283 18 A2 -0.04064 0.00988 0.00000 0.08314 19 A3 -0.02339 -0.00123 -0.00022 0.08435 20 A4 0.00000 0.00000 0.00000 0.08701 21 A5 -0.01505 0.00456 0.00000 0.09982 22 A6 0.01505 -0.00456 0.00002 0.11023 23 A7 -0.09868 -0.00921 0.00044 0.14598 24 A8 0.05152 0.01142 0.00000 0.14995 25 A9 0.04064 -0.00988 0.00000 0.15012 26 A10 -0.05735 -0.01055 0.00000 0.15906 27 A11 -0.07021 0.01421 0.00000 0.19242 28 A12 0.02339 0.00123 0.00072 0.22029 29 A13 -0.09868 0.00921 -0.00017 0.35995 30 A14 -0.07021 -0.01421 0.00000 0.36030 31 A15 -0.05735 0.01055 0.00000 0.36030 32 A16 0.04064 0.00988 0.00000 0.36030 33 A17 0.05152 -0.01142 0.00000 0.36058 34 A18 0.02339 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01505 0.00456 0.00000 0.36369 37 A21 -0.01505 -0.00456 0.00010 0.36431 38 A22 -0.04064 -0.00988 0.00100 0.37258 39 A23 -0.05152 0.01142 0.00000 0.39374 40 A24 -0.02339 0.00123 0.00000 0.41500 41 A25 0.09868 0.00921 0.00000 0.43177 42 A26 0.05735 0.01055 -0.00024 0.45173 43 A27 0.07021 -0.01421 0.000001000.00000 44 A28 0.09868 -0.00921 0.000001000.00000 45 A29 0.07021 0.01421 0.000001000.00000 46 A30 0.05735 -0.01055 0.000001000.00000 47 D1 0.16620 -0.08282 0.000001000.00000 48 D2 0.16319 -0.08191 0.000001000.00000 49 D3 -0.07906 -0.08886 0.000001000.00000 50 D4 -0.08206 -0.08795 0.000001000.00000 51 D5 0.04996 -0.09700 0.000001000.00000 52 D6 0.16620 -0.08282 0.000001000.00000 53 D7 -0.07906 -0.08886 0.000001000.00000 54 D8 0.04696 -0.09609 0.000001000.00000 55 D9 0.16319 -0.08191 0.000001000.00000 56 D10 -0.08206 -0.08795 0.000001000.00000 57 D11 0.00000 0.20344 0.000001000.00000 58 D12 0.00567 0.21115 0.000001000.00000 59 D13 0.00674 0.20791 0.000001000.00000 60 D14 -0.00674 0.20791 0.000001000.00000 61 D15 -0.00107 0.21562 0.000001000.00000 62 D16 0.00000 0.21238 0.000001000.00000 63 D17 -0.00567 0.21115 0.000001000.00000 64 D18 0.00000 0.21886 0.000001000.00000 65 D19 0.00107 0.21562 0.000001000.00000 66 D20 -0.04996 -0.09700 0.000001000.00000 67 D21 -0.04696 -0.09609 0.000001000.00000 68 D22 0.07906 -0.08886 0.000001000.00000 69 D23 0.08206 -0.08795 0.000001000.00000 70 D24 -0.16620 -0.08282 0.000001000.00000 71 D25 -0.16319 -0.08191 0.000001000.00000 72 D26 0.07906 -0.08886 0.000001000.00000 73 D27 -0.16620 -0.08282 0.000001000.00000 74 D28 0.08206 -0.08795 0.000001000.00000 75 D29 -0.16319 -0.08191 0.000001000.00000 76 D30 0.04996 -0.09700 0.000001000.00000 77 D31 0.04696 -0.09609 0.000001000.00000 78 D32 0.00000 0.20344 0.000001000.00000 79 D33 0.00567 0.21115 0.000001000.00000 80 D34 0.00674 0.20791 0.000001000.00000 81 D35 -0.00674 0.20791 0.000001000.00000 82 D36 -0.00107 0.21562 0.000001000.00000 83 D37 0.00000 0.21238 0.000001000.00000 84 D38 -0.00567 0.21115 0.000001000.00000 85 D39 0.00000 0.21886 0.000001000.00000 86 D40 0.00107 0.21562 0.000001000.00000 87 D41 -0.04996 -0.09700 0.000001000.00000 88 D42 -0.04696 -0.09609 0.000001000.00000 RFO step: Lambda0=5.996269482D-03 Lambda=-1.45559255D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196753 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 1.43D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00007 0.00000 0.00015 0.00007 2.61064 R2 2.02932 0.00007 0.00000 0.00025 0.00025 2.02957 R3 2.02868 0.00051 0.00000 0.00148 0.00210 2.03078 R4 2.61057 -0.00007 0.00000 0.00014 0.00007 2.61064 R5 2.03394 -0.00006 0.00000 -0.00017 -0.00017 2.03378 R6 4.04442 0.00015 0.00000 0.00358 0.00366 4.04808 R7 2.02932 0.00007 0.00000 0.00025 0.00025 2.02957 R8 2.02868 0.00051 0.00000 0.00148 0.00210 2.03078 R9 2.61057 -0.00007 0.00000 0.00015 0.00007 2.61064 R10 2.02868 0.00051 0.00000 0.00148 0.00210 2.03078 R11 2.02932 0.00007 0.00000 0.00025 0.00025 2.02957 R12 2.61057 -0.00007 0.00000 0.00014 0.00007 2.61064 R13 2.03394 -0.00006 0.00000 -0.00017 -0.00017 2.03378 R14 2.02868 0.00051 0.00000 0.00148 0.00210 2.03078 R15 2.02932 0.00007 0.00000 0.00025 0.00025 2.02957 R16 4.04442 0.00015 0.00000 0.00358 0.00366 4.04808 A1 2.08818 0.00001 0.00000 0.00070 0.00069 2.08886 A2 2.07504 -0.00004 0.00000 -0.00016 -0.00053 2.07450 A3 2.00132 0.00004 0.00000 0.00078 0.00132 2.00264 A4 2.12202 0.00036 0.00000 0.00189 0.00212 2.12413 A5 2.05212 -0.00021 0.00000 -0.00165 -0.00179 2.05034 A6 2.05212 -0.00021 0.00000 -0.00167 -0.00179 2.05034 A7 1.80368 -0.00001 0.00000 -0.00094 -0.00093 1.80275 A8 2.08818 0.00001 0.00000 0.00074 0.00069 2.08886 A9 2.07504 -0.00004 0.00000 -0.00020 -0.00053 2.07450 A10 1.76404 0.00005 0.00000 -0.00055 -0.00063 1.76341 A11 1.59513 -0.00005 0.00000 -0.00115 -0.00135 1.59378 A12 2.00132 0.00004 0.00000 0.00079 0.00132 2.00264 A13 1.80368 -0.00001 0.00000 -0.00091 -0.00093 1.80275 A14 1.59513 -0.00005 0.00000 -0.00120 -0.00135 1.59378 A15 1.76404 0.00005 0.00000 -0.00052 -0.00063 1.76341 A16 2.07504 -0.00004 0.00000 -0.00016 -0.00053 2.07450 A17 2.08818 0.00001 0.00000 0.00070 0.00069 2.08886 A18 2.00132 0.00004 0.00000 0.00078 0.00132 2.00264 A19 2.12202 0.00036 0.00000 0.00189 0.00212 2.12413 A20 2.05212 -0.00021 0.00000 -0.00165 -0.00179 2.05034 A21 2.05212 -0.00021 0.00000 -0.00167 -0.00179 2.05034 A22 2.07504 -0.00004 0.00000 -0.00020 -0.00053 2.07450 A23 2.08818 0.00001 0.00000 0.00074 0.00069 2.08886 A24 2.00132 0.00004 0.00000 0.00079 0.00132 2.00264 A25 1.80368 -0.00001 0.00000 -0.00091 -0.00093 1.80275 A26 1.76404 0.00005 0.00000 -0.00052 -0.00063 1.76341 A27 1.59513 -0.00005 0.00000 -0.00120 -0.00135 1.59378 A28 1.80368 -0.00001 0.00000 -0.00094 -0.00093 1.80275 A29 1.59513 -0.00005 0.00000 -0.00115 -0.00135 1.59378 A30 1.76404 0.00005 0.00000 -0.00055 -0.00063 1.76341 D1 3.07395 -0.00011 0.00000 -0.00023 -0.00033 3.07362 D2 0.29713 0.00013 0.00000 0.00457 0.00454 0.30167 D3 -0.59827 -0.00009 0.00000 0.00274 0.00312 -0.59515 D4 2.90809 0.00015 0.00000 0.00753 0.00798 2.91608 D5 -1.13266 0.00017 0.00000 -0.00106 -0.00078 -1.13344 D6 -3.07395 0.00011 0.00000 -0.00006 0.00033 -3.07362 D7 0.59827 0.00009 0.00000 -0.00305 -0.00312 0.59515 D8 1.64416 -0.00007 0.00000 -0.00585 -0.00565 1.63851 D9 -0.29713 -0.00013 0.00000 -0.00485 -0.00454 -0.30167 D10 -2.90809 -0.00015 0.00000 -0.00784 -0.00798 -2.91608 D11 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D12 2.09725 -0.00006 0.00000 -0.00031 -0.00110 2.09615 D13 -2.17048 -0.00003 0.00000 0.00016 -0.00012 -2.17060 D14 2.17048 0.00003 0.00000 0.00057 0.00012 2.17060 D15 -2.01546 -0.00003 0.00000 -0.00009 -0.00097 -2.01643 D16 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D17 -2.09725 0.00006 0.00000 0.00105 0.00110 -2.09615 D18 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D19 2.01546 0.00003 0.00000 0.00085 0.00097 2.01643 D20 1.13266 -0.00017 0.00000 0.00072 0.00078 1.13344 D21 -1.64416 0.00007 0.00000 0.00551 0.00565 -1.63851 D22 -0.59827 -0.00009 0.00000 0.00274 0.00312 -0.59515 D23 2.90809 0.00015 0.00000 0.00753 0.00798 2.91608 D24 3.07395 -0.00011 0.00000 -0.00023 -0.00033 3.07362 D25 0.29713 0.00013 0.00000 0.00457 0.00454 0.30167 D26 0.59827 0.00009 0.00000 -0.00305 -0.00312 0.59515 D27 -3.07395 0.00011 0.00000 -0.00006 0.00033 -3.07362 D28 -2.90809 -0.00015 0.00000 -0.00784 -0.00798 -2.91608 D29 -0.29713 -0.00013 0.00000 -0.00485 -0.00454 -0.30167 D30 1.13266 -0.00017 0.00000 0.00072 0.00078 1.13344 D31 -1.64416 0.00007 0.00000 0.00551 0.00565 -1.63851 D32 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D33 -2.09725 0.00006 0.00000 0.00105 0.00110 -2.09615 D34 2.17048 0.00003 0.00000 0.00057 0.00012 2.17060 D35 -2.17048 -0.00003 0.00000 0.00016 -0.00012 -2.17060 D36 2.01546 0.00003 0.00000 0.00085 0.00097 2.01643 D37 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D38 2.09725 -0.00006 0.00000 -0.00031 -0.00110 2.09615 D39 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D40 -2.01546 -0.00003 0.00000 -0.00009 -0.00097 -2.01643 D41 -1.13266 0.00017 0.00000 -0.00106 -0.00078 -1.13344 D42 1.64416 -0.00007 0.00000 -0.00585 -0.00565 1.63851 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.008926 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-6.819245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896916 -2.272275 1.394339 2 6 0 -0.588807 -0.976927 1.762656 3 6 0 -0.675396 0.072302 0.868154 4 6 0 0.825239 -0.396061 -0.587024 5 6 0 1.356772 -1.584162 -0.123987 6 6 0 0.603719 -2.740639 -0.060838 7 1 0 -0.758400 -3.072327 2.097338 8 1 0 0.038454 -0.842264 2.626761 9 1 0 2.232051 -1.526908 0.499613 10 1 0 -0.144261 -2.914263 -0.812662 11 1 0 1.030282 -3.630593 0.362840 12 1 0 -1.679503 -2.435098 0.676074 13 1 0 -0.368351 1.055960 1.170841 14 1 0 -1.444503 0.052151 0.117869 15 1 0 0.090739 -0.427014 -1.370867 16 1 0 1.420330 0.497694 -0.563657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381490 0.000000 3 C 2.413087 1.381490 0.000000 4 C 3.226732 2.803199 2.142151 0.000000 5 C 2.803199 2.777306 2.803199 1.381490 0.000000 6 C 2.142151 2.803199 3.226732 2.413087 1.381490 7 H 1.074001 2.128726 3.377348 4.108055 3.409233 8 H 2.106825 1.076229 2.106825 3.338644 3.139266 9 H 3.338644 3.139266 3.338644 2.106825 1.076229 10 H 2.418573 3.253176 3.467971 2.707801 2.120505 11 H 2.573541 3.409233 4.108055 3.377348 2.128726 12 H 1.074643 2.120505 2.707801 3.467971 3.253176 13 H 3.377348 2.128726 1.074001 2.573541 3.409233 14 H 2.707801 2.120505 1.074643 2.418573 3.253176 15 H 3.467971 3.253176 2.418573 1.074643 2.120505 16 H 4.108055 3.409233 2.573541 1.074001 2.128726 6 7 8 9 10 6 C 0.000000 7 H 2.573541 0.000000 8 H 3.338644 2.426612 0.000000 9 H 2.106825 3.726103 3.131352 0.000000 10 H 1.074643 2.978297 4.019478 3.048553 0.000000 11 H 1.074001 2.553336 3.726103 2.426612 1.809554 12 H 2.418573 1.809554 3.048553 4.019478 2.191553 13 H 4.108055 4.248916 2.426612 3.726103 4.443779 14 H 3.467971 3.761835 3.048553 4.019478 3.369886 15 H 2.707801 4.443779 4.019478 3.048553 2.559927 16 H 3.377348 4.957098 3.726103 2.426612 3.761835 11 12 13 14 15 11 H 0.000000 12 H 2.978297 0.000000 13 H 4.957098 3.761835 0.000000 14 H 4.443779 2.559927 1.809554 0.000000 15 H 3.761835 3.369886 2.978297 2.191553 0.000000 16 H 4.248916 4.443779 2.553336 2.978297 1.809554 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 1.206543 1.071076 0.178567 2 6 0 0.000000 1.388653 -0.414655 3 6 0 -1.206543 1.071076 0.178567 4 6 0 -1.206543 -1.071076 0.178567 5 6 0 0.000000 -1.388653 -0.414655 6 6 0 1.206543 -1.071076 0.178567 7 1 0 2.124458 1.276668 -0.339740 8 1 0 0.000000 1.565676 -1.476225 9 1 0 0.000000 -1.565676 -1.476225 10 1 0 1.279964 -1.095776 1.250415 11 1 0 2.124458 -1.276668 -0.339740 12 1 0 1.279964 1.095776 1.250415 13 1 0 -2.124458 1.276668 -0.339740 14 1 0 -1.279964 1.095776 1.250415 15 1 0 -1.279964 -1.095776 1.250415 16 1 0 -2.124458 -1.276668 -0.339740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330658 3.7571646 2.3796728 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7962045541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602798608 A.U. after 8 cycles Convg = 0.8058D-08 -V/T = 2.0017 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 0.000131381 0.000155923 -0.000302482 2 6 -0.000643470 0.000063557 0.000012302 3 6 0.000089242 -0.000290075 -0.000202389 4 6 -0.000279828 -0.000174884 0.000155502 5 6 0.000019259 -0.000143287 -0.000630351 6 6 -0.000237689 0.000271114 0.000055408 7 1 -0.000048331 0.000080865 -0.000044204 8 1 0.000076206 0.000001931 0.000040687 9 1 0.000040727 0.000013005 0.000075091 10 1 0.000328346 -0.000027694 0.000159956 11 1 -0.000018195 0.000071459 -0.000073428 12 1 0.000149836 0.000028020 0.000333059 13 1 -0.000063712 -0.000081921 -0.000007671 14 1 0.000155646 0.000089514 0.000319258 15 1 0.000334156 0.000033800 0.000146156 16 1 -0.000033575 -0.000091327 -0.000036894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643470 RMS 0.000202262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335969 RMS 0.000109591 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 6 7 8 9 10 11 12 13 14 Eigenvalues --- 0.00600 0.01427 0.01554 0.02058 0.02446 Eigenvalues --- 0.04122 0.04346 0.05308 0.05794 0.06009 Eigenvalues --- 0.06299 0.06461 0.06639 0.07031 0.07689 Eigenvalues --- 0.07873 0.08110 0.08283 0.08312 0.08703 Eigenvalues --- 0.09971 0.11007 0.12454 0.14976 0.14994 Eigenvalues --- 0.15890 0.19251 0.21139 0.35975 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36418 0.37553 0.39375 0.41508 Eigenvalues --- 0.43182 0.448871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21889 0.21889 0.21565 0.21565 0.21565 D40 D16 D37 D12 D38 1 0.21565 0.21241 0.21241 0.21115 0.21115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08871 0.00308 0.00000 0.00600 2 R2 0.00567 0.00000 0.00000 0.01427 3 R3 0.00471 0.00000 -0.00006 0.01554 4 R4 -0.08871 -0.00308 0.00000 0.02058 5 R5 0.00000 0.00000 -0.00016 0.02446 6 R6 0.54230 0.00000 0.00000 0.04122 7 R7 -0.00567 0.00000 0.00000 0.04346 8 R8 -0.00471 0.00000 0.00000 0.05308 9 R9 -0.08871 0.00308 -0.00005 0.05794 10 R10 -0.00471 0.00000 0.00000 0.06009 11 R11 -0.00567 0.00000 0.00000 0.06299 12 R12 0.08871 -0.00308 0.00000 0.06461 13 R13 0.00000 0.00000 0.00000 0.06639 14 R14 0.00471 0.00000 0.00010 0.07031 15 R15 0.00567 0.00000 -0.00002 0.07689 16 R16 -0.54230 0.00000 0.00000 0.07873 17 A1 -0.05132 -0.01143 0.00000 0.08110 18 A2 -0.04035 0.00991 0.00000 0.08283 19 A3 -0.02318 -0.00123 0.00000 0.08312 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.01499 0.00460 0.00000 0.09971 22 A6 0.01499 -0.00460 -0.00005 0.11007 23 A7 -0.09870 -0.00921 0.00035 0.12454 24 A8 0.05132 0.01143 0.00000 0.14976 25 A9 0.04035 -0.00991 0.00000 0.14994 26 A10 -0.05734 -0.01057 0.00000 0.15890 27 A11 -0.07020 0.01422 0.00000 0.19251 28 A12 0.02318 0.00123 -0.00010 0.21139 29 A13 -0.09870 0.00921 0.00004 0.35975 30 A14 -0.07020 -0.01422 0.00000 0.36030 31 A15 -0.05734 0.01057 0.00000 0.36030 32 A16 0.04035 0.00991 0.00000 0.36030 33 A17 0.05132 -0.01143 0.00000 0.36058 34 A18 0.02318 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01499 0.00460 0.00000 0.36369 37 A21 -0.01499 -0.00460 -0.00004 0.36418 38 A22 -0.04035 -0.00991 -0.00071 0.37553 39 A23 -0.05132 0.01143 0.00000 0.39375 40 A24 -0.02318 0.00123 0.00000 0.41508 41 A25 0.09870 0.00921 0.00000 0.43182 42 A26 0.05734 0.01057 -0.00061 0.44887 43 A27 0.07020 -0.01422 0.000001000.00000 44 A28 0.09870 -0.00921 0.000001000.00000 45 A29 0.07020 0.01422 0.000001000.00000 46 A30 0.05734 -0.01057 0.000001000.00000 47 D1 0.16626 -0.08281 0.000001000.00000 48 D2 0.16324 -0.08188 0.000001000.00000 49 D3 -0.07911 -0.08884 0.000001000.00000 50 D4 -0.08213 -0.08792 0.000001000.00000 51 D5 0.04986 -0.09701 0.000001000.00000 52 D6 0.16626 -0.08281 0.000001000.00000 53 D7 -0.07911 -0.08884 0.000001000.00000 54 D8 0.04684 -0.09608 0.000001000.00000 55 D9 0.16324 -0.08188 0.000001000.00000 56 D10 -0.08213 -0.08792 0.000001000.00000 57 D11 0.00000 0.20340 0.000001000.00000 58 D12 0.00574 0.21115 0.000001000.00000 59 D13 0.00677 0.20791 0.000001000.00000 60 D14 -0.00677 0.20791 0.000001000.00000 61 D15 -0.00103 0.21565 0.000001000.00000 62 D16 0.00000 0.21241 0.000001000.00000 63 D17 -0.00574 0.21115 0.000001000.00000 64 D18 0.00000 0.21889 0.000001000.00000 65 D19 0.00103 0.21565 0.000001000.00000 66 D20 -0.04986 -0.09701 0.000001000.00000 67 D21 -0.04684 -0.09608 0.000001000.00000 68 D22 0.07911 -0.08884 0.000001000.00000 69 D23 0.08213 -0.08792 0.000001000.00000 70 D24 -0.16626 -0.08281 0.000001000.00000 71 D25 -0.16324 -0.08188 0.000001000.00000 72 D26 0.07911 -0.08884 0.000001000.00000 73 D27 -0.16626 -0.08281 0.000001000.00000 74 D28 0.08213 -0.08792 0.000001000.00000 75 D29 -0.16324 -0.08188 0.000001000.00000 76 D30 0.04986 -0.09701 0.000001000.00000 77 D31 0.04684 -0.09608 0.000001000.00000 78 D32 0.00000 0.20340 0.000001000.00000 79 D33 0.00574 0.21115 0.000001000.00000 80 D34 0.00677 0.20791 0.000001000.00000 81 D35 -0.00677 0.20791 0.000001000.00000 82 D36 -0.00103 0.21565 0.000001000.00000 83 D37 0.00000 0.21241 0.000001000.00000 84 D38 -0.00574 0.21115 0.000001000.00000 85 D39 0.00000 0.21889 0.000001000.00000 86 D40 0.00103 0.21565 0.000001000.00000 87 D41 -0.04986 -0.09701 0.000001000.00000 88 D42 -0.04684 -0.09608 0.000001000.00000 RFO step: Lambda0=5.996348120D-03 Lambda=-4.69344251D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054189 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 5.52D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00027 0.00000 -0.00020 -0.00023 2.61040 R2 2.02957 -0.00010 0.00000 -0.00014 -0.00014 2.02942 R3 2.03078 -0.00034 0.00000 -0.00078 -0.00054 2.03024 R4 2.61064 -0.00027 0.00000 -0.00021 -0.00023 2.61040 R5 2.03378 0.00008 0.00000 0.00019 0.00019 2.03397 R6 4.04808 0.00011 0.00000 -0.00187 -0.00184 4.04624 R7 2.02957 -0.00010 0.00000 -0.00014 -0.00014 2.02942 R8 2.03078 -0.00034 0.00000 -0.00078 -0.00054 2.03024 R9 2.61064 -0.00027 0.00000 -0.00020 -0.00023 2.61040 R10 2.03078 -0.00034 0.00000 -0.00078 -0.00054 2.03024 R11 2.02957 -0.00010 0.00000 -0.00014 -0.00014 2.02942 R12 2.61064 -0.00027 0.00000 -0.00021 -0.00023 2.61040 R13 2.03378 0.00008 0.00000 0.00019 0.00019 2.03397 R14 2.03078 -0.00034 0.00000 -0.00078 -0.00054 2.03024 R15 2.02957 -0.00010 0.00000 -0.00014 -0.00014 2.02942 R16 4.04808 0.00011 0.00000 -0.00187 -0.00184 4.04624 A1 2.08886 -0.00003 0.00000 -0.00044 -0.00045 2.08841 A2 2.07450 0.00000 0.00000 0.00005 -0.00009 2.07441 A3 2.00264 -0.00002 0.00000 -0.00058 -0.00037 2.00227 A4 2.12413 -0.00008 0.00000 -0.00064 -0.00055 2.12358 A5 2.05034 0.00002 0.00000 0.00008 0.00002 2.05036 A6 2.05034 0.00002 0.00000 0.00007 0.00002 2.05036 A7 1.80275 0.00007 0.00000 0.00087 0.00087 1.80362 A8 2.08886 -0.00003 0.00000 -0.00043 -0.00045 2.08841 A9 2.07450 0.00000 0.00000 0.00004 -0.00009 2.07441 A10 1.76341 0.00002 0.00000 0.00028 0.00025 1.76366 A11 1.59378 0.00003 0.00000 0.00074 0.00067 1.59445 A12 2.00264 -0.00002 0.00000 -0.00057 -0.00037 2.00227 A13 1.80275 0.00007 0.00000 0.00088 0.00087 1.80362 A14 1.59378 0.00003 0.00000 0.00073 0.00067 1.59445 A15 1.76341 0.00002 0.00000 0.00029 0.00025 1.76366 A16 2.07450 0.00000 0.00000 0.00005 -0.00009 2.07441 A17 2.08886 -0.00003 0.00000 -0.00044 -0.00045 2.08841 A18 2.00264 -0.00002 0.00000 -0.00058 -0.00037 2.00227 A19 2.12413 -0.00008 0.00000 -0.00064 -0.00055 2.12358 A20 2.05034 0.00002 0.00000 0.00008 0.00002 2.05036 A21 2.05034 0.00002 0.00000 0.00007 0.00002 2.05036 A22 2.07450 0.00000 0.00000 0.00004 -0.00009 2.07441 A23 2.08886 -0.00003 0.00000 -0.00043 -0.00045 2.08841 A24 2.00264 -0.00002 0.00000 -0.00057 -0.00037 2.00227 A25 1.80275 0.00007 0.00000 0.00088 0.00087 1.80362 A26 1.76341 0.00002 0.00000 0.00029 0.00025 1.76366 A27 1.59378 0.00003 0.00000 0.00073 0.00067 1.59445 A28 1.80275 0.00007 0.00000 0.00087 0.00087 1.80362 A29 1.59378 0.00003 0.00000 0.00074 0.00067 1.59445 A30 1.76341 0.00002 0.00000 0.00028 0.00025 1.76366 D1 3.07362 -0.00004 0.00000 -0.00077 -0.00081 3.07282 D2 0.30167 0.00008 0.00000 0.00071 0.00070 0.30237 D3 -0.59515 -0.00017 0.00000 -0.00294 -0.00280 -0.59795 D4 2.91608 -0.00005 0.00000 -0.00146 -0.00129 2.91479 D5 -1.13344 0.00010 0.00000 0.00141 0.00152 -1.13193 D6 -3.07362 0.00004 0.00000 0.00065 0.00081 -3.07282 D7 0.59515 0.00017 0.00000 0.00282 0.00280 0.59795 D8 1.63851 -0.00002 0.00000 -0.00007 0.00001 1.63852 D9 -0.30167 -0.00008 0.00000 -0.00083 -0.00070 -0.30237 D10 -2.91608 0.00005 0.00000 0.00134 0.00129 -2.91479 D11 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D12 2.09615 0.00001 0.00000 0.00054 0.00024 2.09639 D13 -2.17060 0.00000 0.00000 0.00015 0.00004 -2.17056 D14 2.17060 0.00000 0.00000 0.00013 -0.00004 2.17056 D15 -2.01643 0.00001 0.00000 0.00054 0.00020 -2.01624 D16 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D17 -2.09615 -0.00001 0.00000 -0.00026 -0.00024 -2.09639 D18 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D19 2.01643 -0.00001 0.00000 -0.00024 -0.00020 2.01624 D20 1.13344 -0.00010 0.00000 -0.00154 -0.00152 1.13193 D21 -1.63851 0.00002 0.00000 -0.00006 -0.00001 -1.63852 D22 -0.59515 -0.00017 0.00000 -0.00294 -0.00280 -0.59795 D23 2.91608 -0.00005 0.00000 -0.00146 -0.00129 2.91479 D24 3.07362 -0.00004 0.00000 -0.00077 -0.00081 3.07282 D25 0.30167 0.00008 0.00000 0.00071 0.00070 0.30237 D26 0.59515 0.00017 0.00000 0.00282 0.00280 0.59795 D27 -3.07362 0.00004 0.00000 0.00065 0.00081 -3.07282 D28 -2.91608 0.00005 0.00000 0.00134 0.00129 -2.91479 D29 -0.30167 -0.00008 0.00000 -0.00083 -0.00070 -0.30237 D30 1.13344 -0.00010 0.00000 -0.00154 -0.00152 1.13193 D31 -1.63851 0.00002 0.00000 -0.00006 -0.00001 -1.63852 D32 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D33 -2.09615 -0.00001 0.00000 -0.00026 -0.00024 -2.09639 D34 2.17060 0.00000 0.00000 0.00013 -0.00004 2.17056 D35 -2.17060 0.00000 0.00000 0.00015 0.00004 -2.17056 D36 2.01643 -0.00001 0.00000 -0.00024 -0.00020 2.01624 D37 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 D38 2.09615 0.00001 0.00000 0.00054 0.00024 2.09639 D39 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D40 -2.01643 0.00001 0.00000 0.00054 0.00020 -2.01624 D41 -1.13344 0.00010 0.00000 0.00141 0.00152 -1.13193 D42 1.63851 -0.00002 0.00000 -0.00007 0.00001 1.63852 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-2.277703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896546 -2.272096 1.393948 2 6 0 -0.589477 -0.976811 1.762890 3 6 0 -0.675079 0.071912 0.867891 4 6 0 0.824875 -0.396239 -0.586627 5 6 0 1.357018 -1.584332 -0.124642 6 6 0 0.603408 -2.740247 -0.060569 7 1 0 -0.758133 -3.071903 2.097130 8 1 0 0.037500 -0.842050 2.627313 9 1 0 2.232624 -1.527170 0.498684 10 1 0 -0.143873 -2.914338 -0.812569 11 1 0 1.030219 -3.630066 0.362952 12 1 0 -1.679430 -2.435075 0.676473 13 1 0 -0.368173 1.055447 1.170843 14 1 0 -1.444419 0.052286 0.118243 15 1 0 0.091138 -0.426977 -1.370799 16 1 0 1.420179 0.497284 -0.563335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381366 0.000000 3 C 2.412500 1.381366 0.000000 4 C 3.225648 2.803157 2.141179 0.000000 5 C 2.803157 2.778616 2.803157 1.381366 0.000000 6 C 2.141179 2.803157 3.225648 2.412500 1.381366 7 H 1.073925 2.128279 3.376610 4.107023 3.409253 8 H 2.106813 1.076331 2.106813 3.338879 3.140918 9 H 3.338879 3.140918 3.338879 2.106813 1.076331 10 H 2.418204 3.253546 3.467537 2.707460 2.120102 11 H 2.572831 3.409253 4.107023 3.376610 2.128279 12 H 1.074356 2.120102 2.707460 3.467537 3.253546 13 H 3.376610 2.128279 1.073925 2.572831 3.409253 14 H 2.707460 2.120102 1.074356 2.418204 3.253546 15 H 3.467537 3.253546 2.418204 1.074356 2.120102 16 H 4.107023 3.409253 2.572831 1.073925 2.128279 6 7 8 9 10 6 C 0.000000 7 H 2.572831 0.000000 8 H 3.338879 2.426184 0.000000 9 H 2.106813 3.726373 3.133531 0.000000 10 H 1.074356 2.978002 4.019958 3.048172 0.000000 11 H 1.073925 2.552866 3.726373 2.426184 1.809035 12 H 2.418204 1.809035 3.048172 4.019958 2.192002 13 H 4.107023 4.247952 2.426184 3.726373 4.443358 14 H 3.467537 3.761322 3.048172 4.019958 3.370265 15 H 2.707460 4.443358 4.019958 3.048172 2.560042 16 H 3.376610 4.956029 3.726373 2.426184 3.761322 11 12 13 14 15 11 H 0.000000 12 H 2.978002 0.000000 13 H 4.956029 3.761322 0.000000 14 H 4.443358 2.560042 1.809035 0.000000 15 H 3.761322 3.370265 2.978002 2.192002 0.000000 16 H 4.247952 4.443358 2.552866 2.978002 1.809035 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 1.206250 1.070590 0.178511 2 6 0 0.000000 1.389308 -0.414407 3 6 0 -1.206250 1.070590 0.178511 4 6 0 -1.206250 -1.070590 0.178511 5 6 0 0.000000 -1.389308 -0.414407 6 6 0 1.206250 -1.070590 0.178511 7 1 0 2.123976 1.276433 -0.339873 8 1 0 0.000000 1.566766 -1.476008 9 1 0 0.000000 -1.566766 -1.476008 10 1 0 1.280021 -1.096001 1.250030 11 1 0 2.123976 -1.276433 -0.339873 12 1 0 1.280021 1.096001 1.250030 13 1 0 -2.123976 1.276433 -0.339873 14 1 0 -1.280021 1.096001 1.250030 15 1 0 -1.280021 -1.096001 1.250030 16 1 0 -2.123976 -1.276433 -0.339873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351945 3.7574593 2.3801380 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8236810548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602801556 A.U. after 8 cycles Convg = 0.1852D-08 -V/T = 2.0017 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 0.000114319 -0.000007152 -0.000096397 2 6 -0.000315672 0.000038505 0.000038676 3 6 0.000109809 -0.000054887 -0.000085684 4 6 -0.000096329 0.000009450 0.000114209 5 6 0.000042757 -0.000073364 -0.000308896 6 6 -0.000091819 0.000057185 0.000103496 7 1 -0.000033952 0.000002261 -0.000009902 8 1 0.000035315 -0.000006804 -0.000015449 9 1 -0.000016134 0.000009254 0.000034442 10 1 0.000113610 -0.000031304 0.000042976 11 1 -0.000009360 -0.000005414 -0.000033749 12 1 0.000033417 -0.000006275 0.000120739 13 1 -0.000034180 -0.000000147 -0.000009361 14 1 0.000038807 0.000050772 0.000107937 15 1 0.000119000 0.000025743 0.000030173 16 1 -0.000009588 -0.000007822 -0.000033208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315672 RMS 0.000087313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104031 RMS 0.000035360 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 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- 0.00599 0.01226 0.01425 0.01731 0.02059 Eigenvalues --- 0.04127 0.04342 0.05310 0.05734 0.06010 Eigenvalues --- 0.06296 0.06464 0.06643 0.06906 0.07469 Eigenvalues --- 0.07873 0.08111 0.08284 0.08314 0.08703 Eigenvalues --- 0.09979 0.10869 0.11171 0.14968 0.14986 Eigenvalues --- 0.15904 0.19255 0.21136 0.35951 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36413 0.37702 0.39377 0.41508 Eigenvalues --- 0.43178 0.447641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D40 D19 1 0.21887 0.21887 0.21564 0.21564 0.21564 D36 D16 D37 D12 D38 1 0.21564 0.21240 0.21240 0.21116 0.21116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08870 0.00308 0.00000 0.00599 2 R2 0.00567 0.00000 -0.00013 0.01226 3 R3 0.00471 0.00000 0.00000 0.01425 4 R4 -0.08870 -0.00308 0.00009 0.01731 5 R5 0.00000 0.00000 0.00000 0.02059 6 R6 0.54232 0.00000 0.00000 0.04127 7 R7 -0.00567 0.00000 0.00000 0.04342 8 R8 -0.00471 0.00000 0.00000 0.05310 9 R9 -0.08870 0.00308 -0.00002 0.05734 10 R10 -0.00471 0.00000 0.00000 0.06010 11 R11 -0.00567 0.00000 0.00000 0.06296 12 R12 0.08870 -0.00308 0.00000 0.06464 13 R13 0.00000 0.00000 0.00000 0.06643 14 R14 0.00471 0.00000 0.00007 0.06906 15 R15 0.00567 0.00000 -0.00007 0.07469 16 R16 -0.54232 0.00000 0.00000 0.07873 17 A1 -0.05146 -0.01141 0.00000 0.08111 18 A2 -0.04053 0.00988 0.00000 0.08284 19 A3 -0.02331 -0.00123 0.00000 0.08314 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.01497 0.00462 0.00000 0.09979 22 A6 0.01497 -0.00462 0.00011 0.10869 23 A7 -0.09870 -0.00920 0.00009 0.11171 24 A8 0.05146 0.01141 0.00000 0.14968 25 A9 0.04053 -0.00988 0.00000 0.14986 26 A10 -0.05738 -0.01056 0.00000 0.15904 27 A11 -0.07020 0.01421 0.00000 0.19255 28 A12 0.02331 0.00123 0.00010 0.21136 29 A13 -0.09870 0.00920 0.00005 0.35951 30 A14 -0.07020 -0.01421 0.00000 0.36030 31 A15 -0.05738 0.01056 0.00000 0.36030 32 A16 0.04053 0.00988 0.00000 0.36030 33 A17 0.05146 -0.01141 0.00000 0.36058 34 A18 0.02331 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01497 0.00462 0.00000 0.36369 37 A21 -0.01497 -0.00462 -0.00004 0.36413 38 A22 -0.04053 -0.00988 -0.00020 0.37702 39 A23 -0.05146 0.01141 0.00000 0.39377 40 A24 -0.02331 0.00123 0.00000 0.41508 41 A25 0.09870 0.00920 0.00000 0.43178 42 A26 0.05738 0.01056 -0.00004 0.44764 43 A27 0.07020 -0.01421 0.000001000.00000 44 A28 0.09870 -0.00920 0.000001000.00000 45 A29 0.07020 0.01421 0.000001000.00000 46 A30 0.05738 -0.01056 0.000001000.00000 47 D1 0.16621 -0.08281 0.000001000.00000 48 D2 0.16318 -0.08187 0.000001000.00000 49 D3 -0.07907 -0.08884 0.000001000.00000 50 D4 -0.08210 -0.08790 0.000001000.00000 51 D5 0.04986 -0.09699 0.000001000.00000 52 D6 0.16621 -0.08281 0.000001000.00000 53 D7 -0.07907 -0.08884 0.000001000.00000 54 D8 0.04683 -0.09605 0.000001000.00000 55 D9 0.16318 -0.08187 0.000001000.00000 56 D10 -0.08210 -0.08790 0.000001000.00000 57 D11 0.00000 0.20345 0.000001000.00000 58 D12 0.00571 0.21116 0.000001000.00000 59 D13 0.00678 0.20793 0.000001000.00000 60 D14 -0.00678 0.20793 0.000001000.00000 61 D15 -0.00107 0.21564 0.000001000.00000 62 D16 0.00000 0.21240 0.000001000.00000 63 D17 -0.00571 0.21116 0.000001000.00000 64 D18 0.00000 0.21887 0.000001000.00000 65 D19 0.00107 0.21564 0.000001000.00000 66 D20 -0.04986 -0.09699 0.000001000.00000 67 D21 -0.04683 -0.09605 0.000001000.00000 68 D22 0.07907 -0.08884 0.000001000.00000 69 D23 0.08210 -0.08790 0.000001000.00000 70 D24 -0.16621 -0.08281 0.000001000.00000 71 D25 -0.16318 -0.08187 0.000001000.00000 72 D26 0.07907 -0.08884 0.000001000.00000 73 D27 -0.16621 -0.08281 0.000001000.00000 74 D28 0.08210 -0.08790 0.000001000.00000 75 D29 -0.16318 -0.08187 0.000001000.00000 76 D30 0.04986 -0.09699 0.000001000.00000 77 D31 0.04683 -0.09605 0.000001000.00000 78 D32 0.00000 0.20345 0.000001000.00000 79 D33 0.00571 0.21116 0.000001000.00000 80 D34 0.00678 0.20793 0.000001000.00000 81 D35 -0.00678 0.20793 0.000001000.00000 82 D36 -0.00107 0.21564 0.000001000.00000 83 D37 0.00000 0.21240 0.000001000.00000 84 D38 -0.00571 0.21116 0.000001000.00000 85 D39 0.00000 0.21887 0.000001000.00000 86 D40 0.00107 0.21564 0.000001000.00000 87 D41 -0.04986 -0.09699 0.000001000.00000 88 D42 -0.04683 -0.09605 0.000001000.00000 RFO step: Lambda0=5.994122350D-03 Lambda=-2.30827087D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109368 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 4.20D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61040 -0.00001 0.00000 0.00043 0.00066 2.61106 R2 2.02942 -0.00001 0.00000 0.00007 0.00007 2.02949 R3 2.03024 -0.00010 0.00000 -0.00020 -0.00200 2.02824 R4 2.61040 -0.00001 0.00000 0.00046 0.00066 2.61106 R5 2.03397 0.00001 0.00000 0.00004 0.00004 2.03401 R6 4.04624 0.00004 0.00000 -0.00326 -0.00349 4.04275 R7 2.02942 -0.00001 0.00000 0.00007 0.00007 2.02949 R8 2.03024 -0.00010 0.00000 -0.00020 -0.00200 2.02824 R9 2.61040 -0.00001 0.00000 0.00043 0.00066 2.61106 R10 2.03024 -0.00010 0.00000 -0.00020 -0.00200 2.02824 R11 2.02942 -0.00001 0.00000 0.00007 0.00007 2.02949 R12 2.61040 -0.00001 0.00000 0.00046 0.00066 2.61106 R13 2.03397 0.00001 0.00000 0.00004 0.00004 2.03401 R14 2.03024 -0.00010 0.00000 -0.00020 -0.00200 2.02824 R15 2.02942 -0.00001 0.00000 0.00007 0.00007 2.02949 R16 4.04624 0.00004 0.00000 -0.00326 -0.00349 4.04275 A1 2.08841 0.00000 0.00000 -0.00025 -0.00020 2.08821 A2 2.07441 0.00000 0.00000 -0.00008 0.00101 2.07543 A3 2.00227 -0.00002 0.00000 -0.00083 -0.00243 1.99985 A4 2.12358 0.00006 0.00000 0.00037 -0.00031 2.12328 A5 2.05036 -0.00004 0.00000 -0.00061 -0.00023 2.05013 A6 2.05036 -0.00004 0.00000 -0.00056 -0.00023 2.05013 A7 1.80362 0.00001 0.00000 0.00108 0.00106 1.80468 A8 2.08841 0.00000 0.00000 -0.00037 -0.00020 2.08821 A9 2.07441 0.00000 0.00000 0.00002 0.00101 2.07543 A10 1.76366 0.00002 0.00000 0.00047 0.00069 1.76435 A11 1.59445 0.00002 0.00000 0.00074 0.00132 1.59578 A12 2.00227 -0.00002 0.00000 -0.00084 -0.00243 1.99985 A13 1.80362 0.00001 0.00000 0.00098 0.00106 1.80468 A14 1.59445 0.00002 0.00000 0.00089 0.00132 1.59578 A15 1.76366 0.00002 0.00000 0.00036 0.00069 1.76435 A16 2.07441 0.00000 0.00000 -0.00008 0.00101 2.07543 A17 2.08841 0.00000 0.00000 -0.00025 -0.00020 2.08821 A18 2.00227 -0.00002 0.00000 -0.00083 -0.00243 1.99985 A19 2.12358 0.00006 0.00000 0.00037 -0.00031 2.12328 A20 2.05036 -0.00004 0.00000 -0.00061 -0.00023 2.05013 A21 2.05036 -0.00004 0.00000 -0.00056 -0.00023 2.05013 A22 2.07441 0.00000 0.00000 0.00002 0.00101 2.07543 A23 2.08841 0.00000 0.00000 -0.00037 -0.00020 2.08821 A24 2.00227 -0.00002 0.00000 -0.00084 -0.00243 1.99985 A25 1.80362 0.00001 0.00000 0.00098 0.00106 1.80468 A26 1.76366 0.00002 0.00000 0.00036 0.00069 1.76435 A27 1.59445 0.00002 0.00000 0.00089 0.00132 1.59578 A28 1.80362 0.00001 0.00000 0.00108 0.00106 1.80468 A29 1.59445 0.00002 0.00000 0.00074 0.00132 1.59578 A30 1.76366 0.00002 0.00000 0.00047 0.00069 1.76435 D1 3.07282 -0.00002 0.00000 -0.00084 -0.00053 3.07228 D2 0.30237 0.00004 0.00000 0.00175 0.00183 0.30420 D3 -0.59795 -0.00008 0.00000 -0.00347 -0.00458 -0.60253 D4 2.91479 -0.00002 0.00000 -0.00088 -0.00222 2.91257 D5 -1.13193 0.00005 0.00000 0.00286 0.00204 -1.12989 D6 -3.07282 0.00002 0.00000 0.00169 0.00053 -3.07228 D7 0.59795 0.00008 0.00000 0.00438 0.00458 0.60253 D8 1.63852 -0.00001 0.00000 0.00026 -0.00032 1.63820 D9 -0.30237 -0.00004 0.00000 -0.00091 -0.00183 -0.30420 D10 -2.91479 0.00002 0.00000 0.00179 0.00222 -2.91257 D11 0.00000 0.00000 0.00000 -0.00105 0.00000 0.00000 D12 2.09639 0.00001 0.00000 -0.00071 0.00161 2.09800 D13 -2.17056 -0.00001 0.00000 -0.00132 -0.00049 -2.17105 D14 2.17056 0.00001 0.00000 -0.00082 0.00049 2.17105 D15 -2.01624 0.00002 0.00000 -0.00049 0.00211 -2.01413 D16 0.00000 0.00000 0.00000 -0.00109 0.00000 0.00000 D17 -2.09639 -0.00001 0.00000 -0.00146 -0.00161 -2.09800 D18 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 D19 2.01624 -0.00002 0.00000 -0.00173 -0.00211 2.01413 D20 1.13193 -0.00005 0.00000 -0.00186 -0.00204 1.12989 D21 -1.63852 0.00001 0.00000 0.00073 0.00032 -1.63820 D22 -0.59795 -0.00008 0.00000 -0.00347 -0.00458 -0.60253 D23 2.91479 -0.00002 0.00000 -0.00088 -0.00222 2.91257 D24 3.07282 -0.00002 0.00000 -0.00084 -0.00053 3.07228 D25 0.30237 0.00004 0.00000 0.00175 0.00183 0.30420 D26 0.59795 0.00008 0.00000 0.00438 0.00458 0.60253 D27 -3.07282 0.00002 0.00000 0.00169 0.00053 -3.07228 D28 -2.91479 0.00002 0.00000 0.00179 0.00222 -2.91257 D29 -0.30237 -0.00004 0.00000 -0.00091 -0.00183 -0.30420 D30 1.13193 -0.00005 0.00000 -0.00186 -0.00204 1.12989 D31 -1.63852 0.00001 0.00000 0.00073 0.00032 -1.63820 D32 0.00000 0.00000 0.00000 -0.00105 0.00000 0.00000 D33 -2.09639 -0.00001 0.00000 -0.00146 -0.00161 -2.09800 D34 2.17056 0.00001 0.00000 -0.00082 0.00049 2.17105 D35 -2.17056 -0.00001 0.00000 -0.00132 -0.00049 -2.17105 D36 2.01624 -0.00002 0.00000 -0.00173 -0.00211 2.01413 D37 0.00000 0.00000 0.00000 -0.00109 0.00000 0.00000 D38 2.09639 0.00001 0.00000 -0.00071 0.00161 2.09800 D39 0.00000 0.00000 0.00000 -0.00113 0.00000 0.00000 D40 -2.01624 0.00002 0.00000 -0.00049 0.00211 -2.01413 D41 -1.13193 0.00005 0.00000 0.00286 0.00204 -1.12989 D42 1.63852 -0.00001 0.00000 0.00026 -0.00032 1.63820 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004398 0.001800 NO RMS Displacement 0.001169 0.001200 YES Predicted change in Energy= 2.841784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896211 -2.272531 1.393074 2 6 0 -0.590461 -0.976759 1.762707 3 6 0 -0.674707 0.071868 0.866929 4 6 0 0.823953 -0.395879 -0.586334 5 6 0 1.356842 -1.584533 -0.125608 6 6 0 0.602449 -2.740278 -0.060188 7 1 0 -0.758448 -3.072184 2.096615 8 1 0 0.036402 -0.841964 2.627232 9 1 0 2.232553 -1.527405 0.497608 10 1 0 -0.143165 -2.916517 -0.811832 11 1 0 1.029636 -3.630263 0.362695 12 1 0 -1.679383 -2.437048 0.677851 13 1 0 -0.368453 1.055535 1.170245 14 1 0 -1.443966 0.054614 0.118656 15 1 0 0.092252 -0.424856 -1.371027 16 1 0 1.419631 0.497455 -0.563675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381715 0.000000 3 C 2.412903 1.381715 0.000000 4 C 3.224724 2.802853 2.139332 0.000000 5 C 2.802853 2.779769 2.802853 1.381715 0.000000 6 C 2.139332 2.802853 3.224724 2.412903 1.381715 7 H 1.073961 2.128501 3.377011 4.106679 3.409668 8 H 2.106997 1.076351 2.106997 3.338598 3.142149 9 H 3.338598 3.142149 3.338598 2.106997 1.076351 10 H 2.417314 3.254380 3.468605 2.709203 2.120166 11 H 2.571770 3.409668 4.106679 3.377011 2.128501 12 H 1.073298 2.120166 2.709203 3.468605 3.254380 13 H 3.377011 2.128501 1.073961 2.571770 3.409668 14 H 2.709203 2.120166 1.073298 2.417314 3.254380 15 H 3.468605 3.254380 2.417314 1.073298 2.120166 16 H 4.106679 3.409668 2.571770 1.073961 2.128501 6 7 8 9 10 6 C 0.000000 7 H 2.571770 0.000000 8 H 3.338598 2.426360 0.000000 9 H 2.106997 3.726829 3.134998 0.000000 10 H 1.073298 2.976889 4.020345 3.047671 0.000000 11 H 1.073961 2.552484 3.726829 2.426360 1.806767 12 H 2.417314 1.806767 3.047671 4.020345 2.192946 13 H 4.106679 4.248331 2.426360 3.726829 4.444837 14 H 3.468605 3.762860 3.047671 4.020345 3.374242 15 H 2.709203 4.444837 4.020345 3.047671 2.564468 16 H 3.377011 4.956157 3.726829 2.426360 3.762860 11 12 13 14 15 11 H 0.000000 12 H 2.976889 0.000000 13 H 4.956157 3.762860 0.000000 14 H 4.444837 2.564468 1.806767 0.000000 15 H 3.762860 3.374242 2.976889 2.192946 0.000000 16 H 4.248331 4.444837 2.552484 2.976889 1.806767 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 1.206451 1.069666 0.178478 2 6 0 0.000000 1.389884 -0.414035 3 6 0 -1.206451 1.069666 0.178478 4 6 0 -1.206451 -1.069666 0.178478 5 6 0 0.000000 -1.389884 -0.414035 6 6 0 1.206451 -1.069666 0.178478 7 1 0 2.124166 1.276242 -0.339710 8 1 0 0.000000 1.567499 -1.475630 9 1 0 0.000000 -1.567499 -1.475630 10 1 0 1.282234 -1.096473 1.248761 11 1 0 2.124166 -1.276242 -0.339710 12 1 0 1.282234 1.096473 1.248761 13 1 0 -2.124166 1.276242 -0.339710 14 1 0 -1.282234 1.096473 1.248761 15 1 0 -1.282234 -1.096473 1.248761 16 1 0 -2.124166 -1.276242 -0.339710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341343 3.7594990 2.3801399 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8334305522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602798072 A.U. after 7 cycles Convg = 0.7868D-08 -V/T = 2.0017 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 0.000476877 0.000095916 0.000631817 2 6 -0.000203994 -0.000050661 -0.000311614 3 6 0.000477024 0.000097472 0.000631467 4 6 0.000639691 0.000046702 0.000473728 5 6 -0.000315874 -0.000015742 -0.000203122 6 6 0.000639544 0.000045146 0.000474077 7 1 0.000119599 0.000055548 0.000076126 8 1 0.000018396 -0.000008431 -0.000029824 9 1 -0.000030627 0.000006869 0.000017714 10 1 -0.000548057 0.000090029 -0.000519743 11 1 0.000091684 0.000064261 0.000103195 12 1 -0.000477236 0.000067925 -0.000588418 13 1 0.000110722 -0.000038408 0.000097212 14 1 -0.000504867 -0.000224517 -0.000522786 15 1 -0.000575688 -0.000202414 -0.000454111 16 1 0.000082807 -0.000029695 0.000124281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639691 RMS 0.000330263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729931 RMS 0.000172554 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 6 7 8 9 10 11 12 13 14 15 16 Eigenvalues --- 0.00599 0.01423 0.01475 0.01753 0.02061 Eigenvalues --- 0.04132 0.04335 0.05312 0.05754 0.06009 Eigenvalues --- 0.06290 0.06466 0.06640 0.06647 0.07623 Eigenvalues --- 0.07870 0.08112 0.08286 0.08318 0.08702 Eigenvalues --- 0.09989 0.10525 0.11062 0.14956 0.14975 Eigenvalues --- 0.15920 0.19261 0.20952 0.35966 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36428 0.38120 0.39373 0.41509 Eigenvalues --- 0.43175 0.450881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21884 0.21884 0.21560 0.21560 0.21560 D19 D37 D16 D38 D12 1 0.21560 0.21236 0.21236 0.21116 0.21116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08869 0.00308 0.00000 0.00599 2 R2 0.00567 0.00000 0.00000 0.01423 3 R3 0.00471 0.00000 0.00004 0.01475 4 R4 -0.08869 -0.00308 0.00006 0.01753 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.54236 0.00000 0.00000 0.04132 7 R7 -0.00567 0.00000 0.00000 0.04335 8 R8 -0.00471 0.00000 0.00000 0.05312 9 R9 -0.08869 0.00308 -0.00013 0.05754 10 R10 -0.00471 0.00000 0.00000 0.06009 11 R11 -0.00567 0.00000 0.00000 0.06290 12 R12 0.08869 -0.00308 0.00000 0.06466 13 R13 0.00000 0.00000 -0.00034 0.06640 14 R14 0.00471 0.00000 0.00000 0.06647 15 R15 0.00567 0.00000 0.00008 0.07623 16 R16 -0.54236 0.00000 0.00000 0.07870 17 A1 -0.05168 -0.01139 0.00000 0.08112 18 A2 -0.04085 0.00985 0.00000 0.08286 19 A3 -0.02349 -0.00123 0.00000 0.08318 20 A4 0.00000 0.00000 0.00000 0.08702 21 A5 -0.01492 0.00466 0.00000 0.09989 22 A6 0.01492 -0.00466 0.00009 0.10525 23 A7 -0.09867 -0.00917 0.00010 0.11062 24 A8 0.05168 0.01139 0.00000 0.14956 25 A9 0.04085 -0.00985 0.00000 0.14975 26 A10 -0.05744 -0.01054 0.00000 0.15920 27 A11 -0.07009 0.01420 0.00000 0.19261 28 A12 0.02349 0.00123 0.00006 0.20952 29 A13 -0.09867 0.00917 -0.00039 0.35966 30 A14 -0.07009 -0.01420 0.00000 0.36030 31 A15 -0.05744 0.01054 0.00000 0.36030 32 A16 0.04085 0.00985 0.00000 0.36030 33 A17 0.05168 -0.01139 0.00000 0.36058 34 A18 0.02349 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01492 0.00466 0.00000 0.36369 37 A21 -0.01492 -0.00466 0.00023 0.36428 38 A22 -0.04085 -0.00985 0.00139 0.38120 39 A23 -0.05168 0.01139 0.00000 0.39373 40 A24 -0.02349 0.00123 0.00000 0.41509 41 A25 0.09867 0.00917 0.00000 0.43175 42 A26 0.05744 0.01054 -0.00057 0.45088 43 A27 0.07009 -0.01420 0.000001000.00000 44 A28 0.09867 -0.00917 0.000001000.00000 45 A29 0.07009 0.01420 0.000001000.00000 46 A30 0.05744 -0.01054 0.000001000.00000 47 D1 0.16613 -0.08286 0.000001000.00000 48 D2 0.16309 -0.08191 0.000001000.00000 49 D3 -0.07906 -0.08887 0.000001000.00000 50 D4 -0.08210 -0.08792 0.000001000.00000 51 D5 0.04982 -0.09701 0.000001000.00000 52 D6 0.16613 -0.08286 0.000001000.00000 53 D7 -0.07906 -0.08887 0.000001000.00000 54 D8 0.04678 -0.09606 0.000001000.00000 55 D9 0.16309 -0.08191 0.000001000.00000 56 D10 -0.08210 -0.08792 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00567 0.21116 0.000001000.00000 59 D13 0.00680 0.20792 0.000001000.00000 60 D14 -0.00680 0.20792 0.000001000.00000 61 D15 -0.00113 0.21560 0.000001000.00000 62 D16 0.00000 0.21236 0.000001000.00000 63 D17 -0.00567 0.21116 0.000001000.00000 64 D18 0.00000 0.21884 0.000001000.00000 65 D19 0.00113 0.21560 0.000001000.00000 66 D20 -0.04982 -0.09701 0.000001000.00000 67 D21 -0.04678 -0.09606 0.000001000.00000 68 D22 0.07906 -0.08887 0.000001000.00000 69 D23 0.08210 -0.08792 0.000001000.00000 70 D24 -0.16613 -0.08286 0.000001000.00000 71 D25 -0.16309 -0.08191 0.000001000.00000 72 D26 0.07906 -0.08887 0.000001000.00000 73 D27 -0.16613 -0.08286 0.000001000.00000 74 D28 0.08210 -0.08792 0.000001000.00000 75 D29 -0.16309 -0.08191 0.000001000.00000 76 D30 0.04982 -0.09701 0.000001000.00000 77 D31 0.04678 -0.09606 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00567 0.21116 0.000001000.00000 80 D34 0.00680 0.20792 0.000001000.00000 81 D35 -0.00680 0.20792 0.000001000.00000 82 D36 -0.00113 0.21560 0.000001000.00000 83 D37 0.00000 0.21236 0.000001000.00000 84 D38 -0.00567 0.21116 0.000001000.00000 85 D39 0.00000 0.21884 0.000001000.00000 86 D40 0.00113 0.21560 0.000001000.00000 87 D41 -0.04982 -0.09701 0.000001000.00000 88 D42 -0.04678 -0.09606 0.000001000.00000 RFO step: Lambda0=5.994779450D-03 Lambda=-8.94071553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074485 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.39D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 -0.00027 0.00000 -0.00061 -0.00059 2.61047 R2 2.02949 0.00002 0.00000 -0.00004 -0.00004 2.02945 R3 2.02824 0.00073 0.00000 0.00184 0.00174 2.02998 R4 2.61106 -0.00027 0.00000 -0.00060 -0.00059 2.61047 R5 2.03401 -0.00001 0.00000 0.00004 0.00004 2.03404 R6 4.04275 -0.00001 0.00000 0.00092 0.00090 4.04366 R7 2.02949 0.00002 0.00000 -0.00004 -0.00004 2.02945 R8 2.02824 0.00073 0.00000 0.00184 0.00174 2.02998 R9 2.61106 -0.00027 0.00000 -0.00061 -0.00059 2.61047 R10 2.02824 0.00073 0.00000 0.00184 0.00174 2.02998 R11 2.02949 0.00002 0.00000 -0.00004 -0.00004 2.02945 R12 2.61106 -0.00027 0.00000 -0.00060 -0.00059 2.61047 R13 2.03401 -0.00001 0.00000 0.00004 0.00004 2.03404 R14 2.02824 0.00073 0.00000 0.00184 0.00174 2.02998 R15 2.02949 0.00002 0.00000 -0.00004 -0.00004 2.02945 R16 4.04275 -0.00001 0.00000 0.00092 0.00090 4.04366 A1 2.08821 -0.00003 0.00000 -0.00016 -0.00016 2.08806 A2 2.07543 -0.00007 0.00000 -0.00100 -0.00094 2.07449 A3 1.99985 0.00012 0.00000 0.00173 0.00164 2.00148 A4 2.12328 0.00004 0.00000 0.00038 0.00034 2.12362 A5 2.05013 -0.00002 0.00000 -0.00023 -0.00020 2.04993 A6 2.05013 -0.00002 0.00000 -0.00022 -0.00020 2.04993 A7 1.80468 0.00001 0.00000 -0.00018 -0.00018 1.80449 A8 2.08821 -0.00003 0.00000 -0.00017 -0.00016 2.08806 A9 2.07543 -0.00007 0.00000 -0.00099 -0.00094 2.07449 A10 1.76435 0.00001 0.00000 -0.00028 -0.00026 1.76409 A11 1.59578 -0.00004 0.00000 -0.00058 -0.00055 1.59523 A12 1.99985 0.00012 0.00000 0.00173 0.00164 2.00148 A13 1.80468 0.00001 0.00000 -0.00019 -0.00018 1.80449 A14 1.59578 -0.00004 0.00000 -0.00057 -0.00055 1.59523 A15 1.76435 0.00001 0.00000 -0.00028 -0.00026 1.76409 A16 2.07543 -0.00007 0.00000 -0.00100 -0.00094 2.07449 A17 2.08821 -0.00003 0.00000 -0.00016 -0.00016 2.08806 A18 1.99985 0.00012 0.00000 0.00173 0.00164 2.00148 A19 2.12328 0.00004 0.00000 0.00038 0.00034 2.12362 A20 2.05013 -0.00002 0.00000 -0.00023 -0.00020 2.04993 A21 2.05013 -0.00002 0.00000 -0.00022 -0.00020 2.04993 A22 2.07543 -0.00007 0.00000 -0.00099 -0.00094 2.07449 A23 2.08821 -0.00003 0.00000 -0.00017 -0.00016 2.08806 A24 1.99985 0.00012 0.00000 0.00173 0.00164 2.00148 A25 1.80468 0.00001 0.00000 -0.00019 -0.00018 1.80449 A26 1.76435 0.00001 0.00000 -0.00028 -0.00026 1.76409 A27 1.59578 -0.00004 0.00000 -0.00057 -0.00055 1.59523 A28 1.80468 0.00001 0.00000 -0.00018 -0.00018 1.80449 A29 1.59578 -0.00004 0.00000 -0.00058 -0.00055 1.59523 A30 1.76435 0.00001 0.00000 -0.00028 -0.00026 1.76409 D1 3.07228 -0.00004 0.00000 -0.00035 -0.00033 3.07195 D2 0.30420 -0.00001 0.00000 -0.00009 -0.00009 0.30411 D3 -0.60253 0.00003 0.00000 0.00133 0.00127 -0.60126 D4 2.91257 0.00005 0.00000 0.00159 0.00151 2.91408 D5 -1.12989 0.00004 0.00000 -0.00015 -0.00020 -1.13009 D6 -3.07228 0.00004 0.00000 0.00040 0.00033 -3.07195 D7 0.60253 -0.00003 0.00000 -0.00128 -0.00127 0.60126 D8 1.63820 0.00001 0.00000 -0.00041 -0.00044 1.63775 D9 -0.30420 0.00001 0.00000 0.00014 0.00009 -0.30411 D10 -2.91257 -0.00005 0.00000 -0.00154 -0.00151 -2.91408 D11 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D12 2.09800 -0.00009 0.00000 -0.00130 -0.00117 2.09684 D13 -2.17105 0.00002 0.00000 0.00031 0.00036 -2.17069 D14 2.17105 -0.00002 0.00000 -0.00043 -0.00036 2.17069 D15 -2.01413 -0.00011 0.00000 -0.00167 -0.00152 -2.01565 D16 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D17 -2.09800 0.00009 0.00000 0.00117 0.00117 -2.09684 D18 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D19 2.01413 0.00011 0.00000 0.00154 0.00152 2.01565 D20 1.12989 -0.00004 0.00000 0.00021 0.00020 1.13009 D21 -1.63820 -0.00001 0.00000 0.00047 0.00044 -1.63775 D22 -0.60253 0.00003 0.00000 0.00133 0.00127 -0.60126 D23 2.91257 0.00005 0.00000 0.00159 0.00151 2.91408 D24 3.07228 -0.00004 0.00000 -0.00035 -0.00033 3.07195 D25 0.30420 -0.00001 0.00000 -0.00009 -0.00009 0.30411 D26 0.60253 -0.00003 0.00000 -0.00128 -0.00127 0.60126 D27 -3.07228 0.00004 0.00000 0.00040 0.00033 -3.07195 D28 -2.91257 -0.00005 0.00000 -0.00154 -0.00151 -2.91408 D29 -0.30420 0.00001 0.00000 0.00014 0.00009 -0.30411 D30 1.12989 -0.00004 0.00000 0.00021 0.00020 1.13009 D31 -1.63820 -0.00001 0.00000 0.00047 0.00044 -1.63775 D32 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D33 -2.09800 0.00009 0.00000 0.00117 0.00117 -2.09684 D34 2.17105 -0.00002 0.00000 -0.00043 -0.00036 2.17069 D35 -2.17105 0.00002 0.00000 0.00031 0.00036 -2.17069 D36 2.01413 0.00011 0.00000 0.00154 0.00152 2.01565 D37 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D38 2.09800 -0.00009 0.00000 -0.00130 -0.00117 2.09684 D39 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D40 -2.01413 -0.00011 0.00000 -0.00167 -0.00152 -2.01565 D41 -1.12989 0.00004 0.00000 -0.00015 -0.00020 -1.13009 D42 1.63820 0.00001 0.00000 -0.00041 -0.00044 1.63775 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.002535 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-4.457207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896242 -2.272309 1.393323 2 6 0 -0.590448 -0.976783 1.762609 3 6 0 -0.674767 0.071781 0.867247 4 6 0 0.824228 -0.396070 -0.586341 5 6 0 1.356741 -1.584520 -0.125596 6 6 0 0.602754 -2.740161 -0.060264 7 1 0 -0.757951 -3.071779 2.096936 8 1 0 0.036866 -0.842094 2.626848 9 1 0 2.232156 -1.527267 0.498058 10 1 0 -0.143872 -2.915327 -0.812467 11 1 0 1.030074 -3.629840 0.363073 12 1 0 -1.679636 -2.436000 0.676776 13 1 0 -0.368024 1.055222 1.170727 14 1 0 -1.444444 0.053272 0.118117 15 1 0 0.091320 -0.426055 -1.371126 16 1 0 1.420002 0.497161 -0.563136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412585 1.381401 0.000000 4 C 3.224803 2.802873 2.139811 0.000000 5 C 2.802873 2.779606 2.802873 1.381401 0.000000 6 C 2.139811 2.802873 3.224803 2.412585 1.381401 7 H 1.073940 2.128108 3.376541 4.106420 3.409327 8 H 2.106605 1.076370 2.106605 3.338182 3.141530 9 H 3.338182 3.141530 3.338182 2.106605 1.076370 10 H 2.417653 3.253982 3.467868 2.708322 2.120066 11 H 2.571965 3.409327 4.106420 3.376541 2.128108 12 H 1.074217 2.120066 2.708322 3.467868 3.253982 13 H 3.376541 2.128108 1.073940 2.571965 3.409327 14 H 2.708322 2.120066 1.074217 2.417653 3.253982 15 H 3.467868 3.253982 2.417653 1.074217 2.120066 16 H 4.106420 3.409327 2.571965 1.073940 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.571965 0.000000 8 H 3.338182 2.425703 0.000000 9 H 2.106605 3.725945 3.133768 0.000000 10 H 1.074217 2.977616 4.019931 3.047900 0.000000 11 H 1.073940 2.552401 3.725945 2.425703 1.808473 12 H 2.417653 1.808473 3.047900 4.019931 2.192298 13 H 4.106420 4.247593 2.425703 3.725945 4.443936 14 H 3.467868 3.762040 3.047900 4.019931 3.371952 15 H 2.708322 4.443936 4.019931 3.047900 2.562009 16 H 3.376541 4.955482 3.725945 2.425703 3.762040 11 12 13 14 15 11 H 0.000000 12 H 2.977616 0.000000 13 H 4.955482 3.762040 0.000000 14 H 4.443936 2.562009 1.808473 0.000000 15 H 3.762040 3.371952 2.977616 2.192298 0.000000 16 H 4.247593 4.443936 2.552401 2.977616 1.808473 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 1.206293 1.069905 0.178362 2 6 0 0.000000 1.389803 -0.413917 3 6 0 -1.206293 1.069905 0.178362 4 6 0 -1.206293 -1.069905 0.178362 5 6 0 0.000000 -1.389803 -0.413917 6 6 0 1.206293 -1.069905 0.178362 7 1 0 2.123797 1.276200 -0.340267 8 1 0 0.000000 1.566884 -1.475620 9 1 0 0.000000 -1.566884 -1.475620 10 1 0 1.281004 -1.096149 1.249656 11 1 0 2.123797 -1.276200 -0.340267 12 1 0 1.281004 1.096149 1.249656 13 1 0 -2.123797 1.276200 -0.340267 14 1 0 -1.281004 1.096149 1.249656 15 1 0 -1.281004 -1.096149 1.249656 16 1 0 -2.123797 -1.276200 -0.340267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354076 3.7589935 2.3804253 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8403101782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602802446 A.U. after 7 cycles Convg = 0.5457D-08 -V/T = 2.0017 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 -0.000006595 -0.000078125 0.000043187 2 6 0.000020724 -0.000004188 -0.000009936 3 6 0.000009182 0.000088855 0.000005712 4 6 0.000032825 0.000081476 -0.000017215 5 6 -0.000010355 0.000005512 0.000020202 6 6 0.000017049 -0.000085505 0.000020259 7 1 0.000008631 -0.000001504 0.000000017 8 1 -0.000010505 0.000002083 0.000004861 9 1 0.000005070 -0.000002778 -0.000010243 10 1 -0.000019636 0.000013975 -0.000019446 11 1 -0.000000285 0.000001279 0.000008663 12 1 -0.000014590 0.000012400 -0.000024339 13 1 0.000008755 -0.000000197 -0.000000276 14 1 -0.000017531 -0.000018722 -0.000017354 15 1 -0.000022577 -0.000017147 -0.000012461 16 1 -0.000000161 0.000002586 0.000008369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088855 RMS 0.000027973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061104 RMS 0.000016526 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 6 7 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00599 0.01424 0.01513 0.01752 0.02061 Eigenvalues --- 0.04130 0.04338 0.05312 0.05758 0.06011 Eigenvalues --- 0.06221 0.06293 0.06466 0.06648 0.07671 Eigenvalues --- 0.07872 0.08112 0.08286 0.08317 0.08703 Eigenvalues --- 0.09986 0.10453 0.11042 0.14955 0.14975 Eigenvalues --- 0.15917 0.19263 0.21042 0.35984 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36369 0.36443 0.38313 0.39376 0.41511 Eigenvalues --- 0.43176 0.462501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D40 D19 1 0.21885 0.21885 0.21562 0.21562 0.21562 D36 D16 D37 D12 D38 1 0.21562 0.21238 0.21238 0.21117 0.21117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08869 0.00308 0.00000 0.00599 2 R2 0.00567 0.00000 0.00000 0.01424 3 R3 0.00471 0.00000 0.00001 0.01513 4 R4 -0.08869 -0.00308 -0.00002 0.01752 5 R5 0.00000 0.00000 0.00000 0.02061 6 R6 0.54236 0.00000 0.00000 0.04130 7 R7 -0.00567 0.00000 0.00000 0.04338 8 R8 -0.00471 0.00000 0.00000 0.05312 9 R9 -0.08869 0.00308 -0.00002 0.05758 10 R10 -0.00471 0.00000 0.00000 0.06011 11 R11 -0.00567 0.00000 -0.00004 0.06221 12 R12 0.08869 -0.00308 0.00000 0.06293 13 R13 0.00000 0.00000 0.00000 0.06466 14 R14 0.00471 0.00000 0.00000 0.06648 15 R15 0.00567 0.00000 -0.00001 0.07671 16 R16 -0.54236 0.00000 0.00000 0.07872 17 A1 -0.05162 -0.01139 0.00000 0.08112 18 A2 -0.04074 0.00986 0.00000 0.08286 19 A3 -0.02345 -0.00123 0.00000 0.08317 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.01493 0.00466 0.00000 0.09986 22 A6 0.01493 -0.00466 0.00001 0.10453 23 A7 -0.09870 -0.00918 -0.00001 0.11042 24 A8 0.05162 0.01139 0.00000 0.14955 25 A9 0.04074 -0.00986 0.00000 0.14975 26 A10 -0.05745 -0.01054 0.00000 0.15917 27 A11 -0.07017 0.01420 0.00000 0.19263 28 A12 0.02345 0.00123 0.00005 0.21042 29 A13 -0.09870 0.00918 -0.00001 0.35984 30 A14 -0.07017 -0.01420 0.00000 0.36030 31 A15 -0.05745 0.01054 0.00000 0.36030 32 A16 0.04074 0.00986 0.00000 0.36030 33 A17 0.05162 -0.01139 0.00000 0.36058 34 A18 0.02345 -0.00123 0.00000 0.36058 35 A19 0.00000 0.00000 0.00000 0.36058 36 A20 0.01493 0.00466 0.00000 0.36369 37 A21 -0.01493 -0.00466 0.00000 0.36443 38 A22 -0.04074 -0.00986 0.00007 0.38313 39 A23 -0.05162 0.01139 0.00000 0.39376 40 A24 -0.02345 0.00123 0.00000 0.41511 41 A25 0.09870 0.00918 0.00000 0.43176 42 A26 0.05745 0.01054 0.00012 0.46250 43 A27 0.07017 -0.01420 0.000001000.00000 44 A28 0.09870 -0.00918 0.000001000.00000 45 A29 0.07017 0.01420 0.000001000.00000 46 A30 0.05745 -0.01054 0.000001000.00000 47 D1 0.16614 -0.08284 0.000001000.00000 48 D2 0.16310 -0.08189 0.000001000.00000 49 D3 -0.07904 -0.08885 0.000001000.00000 50 D4 -0.08208 -0.08790 0.000001000.00000 51 D5 0.04981 -0.09699 0.000001000.00000 52 D6 0.16614 -0.08284 0.000001000.00000 53 D7 -0.07904 -0.08885 0.000001000.00000 54 D8 0.04677 -0.09604 0.000001000.00000 55 D9 0.16310 -0.08189 0.000001000.00000 56 D10 -0.08208 -0.08790 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 0.00569 0.21117 0.000001000.00000 59 D13 0.00680 0.20793 0.000001000.00000 60 D14 -0.00680 0.20793 0.000001000.00000 61 D15 -0.00111 0.21562 0.000001000.00000 62 D16 0.00000 0.21238 0.000001000.00000 63 D17 -0.00569 0.21117 0.000001000.00000 64 D18 0.00000 0.21885 0.000001000.00000 65 D19 0.00111 0.21562 0.000001000.00000 66 D20 -0.04981 -0.09699 0.000001000.00000 67 D21 -0.04677 -0.09604 0.000001000.00000 68 D22 0.07904 -0.08885 0.000001000.00000 69 D23 0.08208 -0.08790 0.000001000.00000 70 D24 -0.16614 -0.08284 0.000001000.00000 71 D25 -0.16310 -0.08189 0.000001000.00000 72 D26 0.07904 -0.08885 0.000001000.00000 73 D27 -0.16614 -0.08284 0.000001000.00000 74 D28 0.08208 -0.08790 0.000001000.00000 75 D29 -0.16310 -0.08189 0.000001000.00000 76 D30 0.04981 -0.09699 0.000001000.00000 77 D31 0.04677 -0.09604 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 0.00569 0.21117 0.000001000.00000 80 D34 0.00680 0.20793 0.000001000.00000 81 D35 -0.00680 0.20793 0.000001000.00000 82 D36 -0.00111 0.21562 0.000001000.00000 83 D37 0.00000 0.21238 0.000001000.00000 84 D38 -0.00569 0.21117 0.000001000.00000 85 D39 0.00000 0.21885 0.000001000.00000 86 D40 0.00111 0.21562 0.000001000.00000 87 D41 -0.04981 -0.09699 0.000001000.00000 88 D42 -0.04677 -0.09604 0.000001000.00000 RFO step: Lambda0=5.993447106D-03 Lambda=-1.08918206D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009252 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.01D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00006 0.00000 0.00012 0.00013 2.61060 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.02998 0.00002 0.00000 0.00005 -0.00003 2.02994 R4 2.61047 0.00006 0.00000 0.00012 0.00013 2.61060 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04366 0.00000 0.00000 0.00037 0.00036 4.04402 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.02998 0.00002 0.00000 0.00005 -0.00003 2.02994 R9 2.61047 0.00006 0.00000 0.00012 0.00013 2.61060 R10 2.02998 0.00002 0.00000 0.00005 -0.00003 2.02994 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61047 0.00006 0.00000 0.00012 0.00013 2.61060 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.02998 0.00002 0.00000 0.00005 -0.00003 2.02994 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04366 0.00000 0.00000 0.00037 0.00036 4.04402 A1 2.08806 0.00001 0.00000 0.00008 0.00008 2.08814 A2 2.07449 -0.00001 0.00000 -0.00013 -0.00008 2.07441 A3 2.00148 0.00001 0.00000 0.00020 0.00012 2.00161 A4 2.12362 0.00004 0.00000 0.00021 0.00018 2.12379 A5 2.04993 -0.00002 0.00000 -0.00006 -0.00004 2.04989 A6 2.04993 -0.00002 0.00000 -0.00005 -0.00004 2.04989 A7 1.80449 -0.00001 0.00000 -0.00011 -0.00011 1.80438 A8 2.08806 0.00001 0.00000 0.00007 0.00008 2.08814 A9 2.07449 -0.00001 0.00000 -0.00013 -0.00008 2.07441 A10 1.76409 0.00000 0.00000 -0.00005 -0.00004 1.76405 A11 1.59523 0.00000 0.00000 -0.00012 -0.00009 1.59514 A12 2.00148 0.00001 0.00000 0.00020 0.00012 2.00161 A13 1.80449 -0.00001 0.00000 -0.00011 -0.00011 1.80438 A14 1.59523 0.00000 0.00000 -0.00011 -0.00009 1.59514 A15 1.76409 0.00000 0.00000 -0.00006 -0.00004 1.76405 A16 2.07449 -0.00001 0.00000 -0.00013 -0.00008 2.07441 A17 2.08806 0.00001 0.00000 0.00008 0.00008 2.08814 A18 2.00148 0.00001 0.00000 0.00020 0.00012 2.00161 A19 2.12362 0.00004 0.00000 0.00021 0.00018 2.12379 A20 2.04993 -0.00002 0.00000 -0.00006 -0.00004 2.04989 A21 2.04993 -0.00002 0.00000 -0.00005 -0.00004 2.04989 A22 2.07449 -0.00001 0.00000 -0.00013 -0.00008 2.07441 A23 2.08806 0.00001 0.00000 0.00007 0.00008 2.08814 A24 2.00148 0.00001 0.00000 0.00020 0.00012 2.00161 A25 1.80449 -0.00001 0.00000 -0.00011 -0.00011 1.80438 A26 1.76409 0.00000 0.00000 -0.00006 -0.00004 1.76405 A27 1.59523 0.00000 0.00000 -0.00011 -0.00009 1.59514 A28 1.80449 -0.00001 0.00000 -0.00011 -0.00011 1.80438 A29 1.59523 0.00000 0.00000 -0.00012 -0.00009 1.59514 A30 1.76409 0.00000 0.00000 -0.00005 -0.00004 1.76405 D1 3.07195 0.00000 0.00000 0.00003 0.00004 3.07199 D2 0.30411 -0.00001 0.00000 -0.00025 -0.00025 0.30386 D3 -0.60126 0.00001 0.00000 0.00039 0.00033 -0.60093 D4 2.91408 0.00000 0.00000 0.00011 0.00004 2.91413 D5 -1.13009 0.00000 0.00000 -0.00009 -0.00013 -1.13022 D6 -3.07195 0.00000 0.00000 0.00001 -0.00004 -3.07199 D7 0.60126 -0.00001 0.00000 -0.00034 -0.00033 0.60093 D8 1.63775 0.00001 0.00000 0.00019 0.00016 1.63791 D9 -0.30411 0.00001 0.00000 0.00029 0.00025 -0.30386 D10 -2.91408 0.00000 0.00000 -0.00006 -0.00004 -2.91413 D11 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D12 2.09684 -0.00001 0.00000 -0.00024 -0.00013 2.09671 D13 -2.17069 0.00000 0.00000 -0.00007 -0.00003 -2.17072 D14 2.17069 0.00000 0.00000 -0.00003 0.00003 2.17072 D15 -2.01565 -0.00001 0.00000 -0.00022 -0.00010 -2.01575 D16 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D17 -2.09684 0.00001 0.00000 0.00014 0.00013 -2.09671 D18 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D19 2.01565 0.00001 0.00000 0.00012 0.00010 2.01575 D20 1.13009 0.00000 0.00000 0.00014 0.00013 1.13022 D21 -1.63775 -0.00001 0.00000 -0.00014 -0.00016 -1.63791 D22 -0.60126 0.00001 0.00000 0.00039 0.00033 -0.60093 D23 2.91408 0.00000 0.00000 0.00011 0.00004 2.91413 D24 3.07195 0.00000 0.00000 0.00003 0.00004 3.07199 D25 0.30411 -0.00001 0.00000 -0.00025 -0.00025 0.30386 D26 0.60126 -0.00001 0.00000 -0.00034 -0.00033 0.60093 D27 -3.07195 0.00000 0.00000 0.00001 -0.00004 -3.07199 D28 -2.91408 0.00000 0.00000 -0.00006 -0.00004 -2.91413 D29 -0.30411 0.00001 0.00000 0.00029 0.00025 -0.30386 D30 1.13009 0.00000 0.00000 0.00014 0.00013 1.13022 D31 -1.63775 -0.00001 0.00000 -0.00014 -0.00016 -1.63791 D32 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D33 -2.09684 0.00001 0.00000 0.00014 0.00013 -2.09671 D34 2.17069 0.00000 0.00000 -0.00003 0.00003 2.17072 D35 -2.17069 0.00000 0.00000 -0.00007 -0.00003 -2.17072 D36 2.01565 0.00001 0.00000 0.00012 0.00010 2.01575 D37 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D38 2.09684 -0.00001 0.00000 -0.00024 -0.00013 2.09671 D39 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D40 -2.01565 -0.00001 0.00000 -0.00022 -0.00010 -2.01575 D41 -1.13009 0.00000 0.00000 -0.00009 -0.00013 -1.13022 D42 1.63775 0.00001 0.00000 0.00019 0.00016 1.63791 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-4.521598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1398 1.5528 2.7073 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 2.7073 1.5528 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6368 121.8674 112.7375 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8594 121.8227 112.8417 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6766 116.3096 107.7151 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6743 124.8058 124.8058 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4522 119.6796 115.5066 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4522 115.5066 119.6796 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3898 100.0 76.141 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6368 112.7375 121.8674 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8594 112.8417 121.8227 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0749 111.1992 98.7329 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3999 112.3225 95.9584 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6766 107.7151 116.3096 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3898 100.0 76.141 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3999 112.3225 95.9584 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0749 111.1992 98.7329 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8594 112.8417 121.8227 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6368 112.7375 121.8674 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6766 107.7151 116.3096 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6743 124.8058 124.8058 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4522 115.5066 119.6796 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4522 119.6796 115.5066 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8594 121.8227 112.8417 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6368 121.8674 112.7375 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6766 116.3096 107.7151 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3898 76.141 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0749 98.7329 111.1992 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3999 95.9584 112.3225 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3898 76.141 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3999 95.9584 112.3225 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0749 98.7329 111.1992 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0098 179.1082 -141.8341 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4242 0.1898 39.2071 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4497 -1.092 -19.5228 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9647 179.9897 161.5184 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7492 -100.0 -87.3452 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0098 141.8341 -179.1082 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4497 19.5228 1.092 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8364 78.9588 91.5731 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4242 -39.2071 -0.1898 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9647 -161.5184 -179.9897 -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) 120.1399 119.9011 121.3527 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3716 -119.2978 -120.8149 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3716 119.2978 120.8149 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4884 -120.8011 -117.8324 -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) -120.1399 -119.9011 -121.3527 -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) 115.4884 120.8011 117.8324 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7492 100.0 87.3452 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8364 -78.9588 -91.5731 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4497 -19.5228 -1.092 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9647 161.5184 179.9897 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0098 -141.8341 179.1082 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4242 39.2071 0.1898 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4497 1.092 19.5228 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0098 -179.1082 141.8341 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9647 -179.9897 -161.5184 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4242 -0.1898 -39.2071 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7492 87.3452 100.0 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8364 -91.5731 -78.9588 -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) -120.1399 -121.3527 -119.9011 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3716 120.8149 119.2978 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3716 -120.8149 -119.2978 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4884 117.8324 120.8011 -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) 120.1399 121.3527 119.9011 -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) -115.4884 -117.8324 -120.8011 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7492 -87.3452 -100.0 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8364 91.5731 78.9588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896242 -2.272309 1.393323 2 6 0 -0.590448 -0.976783 1.762609 3 6 0 -0.674767 0.071781 0.867247 4 6 0 0.824228 -0.396070 -0.586341 5 6 0 1.356741 -1.584520 -0.125596 6 6 0 0.602754 -2.740161 -0.060264 7 1 0 -0.757951 -3.071779 2.096936 8 1 0 0.036866 -0.842094 2.626848 9 1 0 2.232156 -1.527267 0.498058 10 1 0 -0.143872 -2.915327 -0.812467 11 1 0 1.030074 -3.629840 0.363073 12 1 0 -1.679636 -2.436000 0.676776 13 1 0 -0.368024 1.055222 1.170727 14 1 0 -1.444444 0.053272 0.118117 15 1 0 0.091320 -0.426055 -1.371126 16 1 0 1.420002 0.497161 -0.563136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412585 1.381401 0.000000 4 C 3.224803 2.802873 2.139811 0.000000 5 C 2.802873 2.779606 2.802873 1.381401 0.000000 6 C 2.139811 2.802873 3.224803 2.412585 1.381401 7 H 1.073940 2.128108 3.376541 4.106420 3.409327 8 H 2.106605 1.076370 2.106605 3.338182 3.141530 9 H 3.338182 3.141530 3.338182 2.106605 1.076370 10 H 2.417653 3.253982 3.467868 2.708322 2.120066 11 H 2.571965 3.409327 4.106420 3.376541 2.128108 12 H 1.074217 2.120066 2.708322 3.467868 3.253982 13 H 3.376541 2.128108 1.073940 2.571965 3.409327 14 H 2.708322 2.120066 1.074217 2.417653 3.253982 15 H 3.467868 3.253982 2.417653 1.074217 2.120066 16 H 4.106420 3.409327 2.571965 1.073940 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.571965 0.000000 8 H 3.338182 2.425703 0.000000 9 H 2.106605 3.725945 3.133768 0.000000 10 H 1.074217 2.977616 4.019931 3.047900 0.000000 11 H 1.073940 2.552401 3.725945 2.425703 1.808473 12 H 2.417653 1.808473 3.047900 4.019931 2.192298 13 H 4.106420 4.247593 2.425703 3.725945 4.443936 14 H 3.467868 3.762040 3.047900 4.019931 3.371952 15 H 2.708322 4.443936 4.019931 3.047900 2.562009 16 H 3.376541 4.955482 3.725945 2.425703 3.762040 11 12 13 14 15 11 H 0.000000 12 H 2.977616 0.000000 13 H 4.955482 3.762040 0.000000 14 H 4.443936 2.562009 1.808473 0.000000 15 H 3.762040 3.371952 2.977616 2.192298 0.000000 16 H 4.247593 4.443936 2.552401 2.977616 1.808473 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 1.206293 1.069905 0.178362 2 6 0 0.000000 1.389803 -0.413917 3 6 0 -1.206293 1.069905 0.178362 4 6 0 -1.206293 -1.069905 0.178362 5 6 0 0.000000 -1.389803 -0.413917 6 6 0 1.206293 -1.069905 0.178362 7 1 0 2.123797 1.276200 -0.340267 8 1 0 0.000000 1.566884 -1.475620 9 1 0 0.000000 -1.566884 -1.475620 10 1 0 1.281004 -1.096149 1.249656 11 1 0 2.123797 -1.276200 -0.340267 12 1 0 1.281004 1.096149 1.249656 13 1 0 -2.123797 1.276200 -0.340267 14 1 0 -1.281004 1.096149 1.249656 15 1 0 -1.281004 -1.096149 1.249656 16 1 0 -2.123797 -1.276200 -0.340267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354076 3.7589935 2.3804253 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03912 -0.94469 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54062 -0.52289 -0.50440 -0.48524 Alpha occ. eigenvalues -- -0.47662 -0.31352 -0.29215 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35700 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43031 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59318 0.63306 0.84106 0.87174 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00487 1.01015 1.07041 Alpha virt. eigenvalues -- 1.08308 1.09479 1.12990 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37352 1.40832 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46671 1.47397 1.61233 1.78589 Alpha virt. eigenvalues -- 1.84842 1.86670 1.97394 2.11066 2.63459 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.439230 -0.105866 -0.020022 -0.033005 0.081187 2 C 0.439230 5.281983 0.439230 -0.033005 -0.086038 -0.033005 3 C -0.105866 0.439230 5.342202 0.081187 -0.033005 -0.020022 4 C -0.020022 -0.033005 0.081187 5.342202 0.439230 -0.105866 5 C -0.033005 -0.086038 -0.033005 0.439230 5.281983 0.439230 6 C 0.081187 -0.033005 -0.020022 -0.105866 0.439230 5.342202 7 H 0.392457 -0.044231 0.003249 0.000120 0.000417 -0.009498 8 H -0.043473 0.407768 -0.043473 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043473 0.407768 -0.043473 10 H -0.016288 -0.000075 0.000333 0.000907 -0.054293 0.395188 11 H -0.009498 0.000417 0.000120 0.003249 -0.044231 0.392457 12 H 0.395188 -0.054293 0.000907 0.000333 -0.000075 -0.016288 13 H 0.003249 -0.044231 0.392457 -0.009498 0.000417 0.000120 14 H 0.000907 -0.054293 0.395188 -0.016288 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016288 0.395188 -0.054293 0.000907 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044231 0.003249 7 8 9 10 11 12 1 C 0.392457 -0.043473 0.000475 -0.016288 -0.009498 0.395188 2 C -0.044231 0.407768 -0.000293 -0.000075 0.000417 -0.054293 3 C 0.003249 -0.043473 0.000475 0.000333 0.000120 0.000907 4 C 0.000120 0.000475 -0.043473 0.000907 0.003249 0.000333 5 C 0.000417 -0.000293 0.407768 -0.054293 -0.044231 -0.000075 6 C -0.009498 0.000475 -0.043473 0.395188 0.392457 -0.016288 7 H 0.468369 -0.002372 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002372 0.469743 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469743 0.002374 -0.002372 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477428 -0.023495 -0.001575 11 H -0.000081 -0.000007 -0.002372 -0.023495 0.468369 0.000227 12 H -0.023495 0.002374 -0.000006 -0.001575 0.000227 0.477428 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000333 0.000120 2 C -0.044231 -0.054293 -0.000075 0.000417 3 C 0.392457 0.395188 -0.016288 -0.009498 4 C -0.009498 -0.016288 0.395188 0.392457 5 C 0.000417 -0.000075 -0.054293 -0.044231 6 C 0.000120 0.000333 0.000907 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468369 -0.023495 0.000227 -0.000081 14 H -0.023495 0.477428 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477428 -0.023495 16 H -0.000081 0.000227 -0.023495 0.468369 Mulliken atomic charges: 1 1 C -0.427197 2 C -0.219507 3 C -0.427197 4 C -0.427197 5 C -0.219507 6 C -0.427197 7 H 0.214937 8 H 0.208758 9 H 0.208758 10 H 0.217635 11 H 0.214937 12 H 0.217635 13 H 0.214937 14 H 0.217635 15 H 0.217635 16 H 0.214937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010749 3 C 0.005374 4 C 0.005374 5 C -0.010749 6 C 0.005374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7159 YY= -44.8229 ZZ= -36.1428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1780 YY= -5.9291 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4175 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2454 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7514 YYYY= -435.1466 ZZZZ= -89.1392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4620 XXZZ= -68.2252 YYZZ= -75.9936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288403101782D+02 E-N=-9.960268269066D+02 KE= 2.312144406038D+02 Symmetry A1 KE= 7.439078806513D+01 Symmetry A2 KE= 3.974699010939D+01 Symmetry B1 KE= 4.104634620124D+01 Symmetry B2 KE= 7.603031622808D+01 1|1|UNPC-LOFTUS-PC|FTS|RHF|3-21G|C6H10|CHRISTIAN LOFTUS|15-Dec-2010|0| |# opt=qst2 freq hf/3-21g geom=connectivity||QST2OPt+freq||0,1|C,-0.89 62416179,-2.2723088802,1.3933233471|C,-0.590447766,-0.976782781,1.7626 090503|C,-0.6747673279,0.0717814877,0.8672471849|C,0.8242281497,-0.396 070298,-0.5863406419|C,1.3567412375,-1.5845203399,-0.1255956002|C,0.60 27538598,-2.7401606659,-0.0602644797|H,-0.7579512482,-3.0717793696,2.0 969356476|H,0.0368661506,-0.842094452,2.6268480171|H,2.232155795,-1.52 72667527,0.4980582035|H,-0.1438716877,-2.9153271325,-0.8124670256|H,1. 0300744918,-3.6298404496,0.3630728786|H,-1.6796357081,-2.4359995094,0. 6767755493|H,-0.3680239575,1.0552224889,1.170726774|H,-1.4444443955,0. 0532722276,0.1181168303|H,0.0913196249,-0.4260553954,-1.3711257445|H,1 .4200017825,0.4971614088,-0.563135995||Version=IA32W-G09RevA.02|State= 1-A1|HF=-231.6028024|RMSD=5.457e-009|RMSF=2.797e-005|Dipole=-0.0441461 ,-0.0056387,-0.0437102|Quadrupole=-1.118941,2.0365028,-0.9175618,1.016 7503,3.0646598,-1.0257494|PG=C02V [SGV(C2H2),X(C4H8)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 15 01:43:40 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------ QST2OPt+freq ------------ Redundant internal coordinates taken from checkpoint file: C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussian\Transition\QST2Numbmoddihed.chk Charge = 0 Multiplicity = 1 C,0,-0.8962416179,-2.2723088802,1.3933233471 C,0,-0.590447766,-0.976782781,1.7626090503 C,0,-0.6747673279,0.0717814877,0.8672471849 C,0,0.8242281497,-0.396070298,-0.5863406419 C,0,1.3567412375,-1.5845203399,-0.1255956002 C,0,0.6027538598,-2.7401606659,-0.0602644797 H,0,-0.7579512482,-3.0717793696,2.0969356476 H,0,0.0368661506,-0.842094452,2.6268480171 H,0,2.232155795,-1.5272667527,0.4980582035 H,0,-0.1438716877,-2.9153271325,-0.8124670256 H,0,1.0300744918,-3.6298404496,0.3630728786 H,0,-1.6796357081,-2.4359995094,0.6767755493 H,0,-0.3680239575,1.0552224889,1.170726774 H,0,-1.4444443955,0.0532722276,0.1181168303 H,0,0.0913196249,-0.4260553954,-1.3711257445 H,0,1.4200017825,0.4971614088,-0.563135995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6368 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8594 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6766 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6743 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4522 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4522 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3898 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6368 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8594 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0749 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3999 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6766 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3898 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3999 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0749 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8594 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6368 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6766 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6743 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4522 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4522 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8594 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6368 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6766 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3898 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0749 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3999 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3898 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3999 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0749 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0098 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4242 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4497 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9647 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7492 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0098 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4497 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8364 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4242 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9647 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1399 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3716 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3716 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4884 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1399 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4884 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7492 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8364 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4497 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9647 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0098 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4242 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4497 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0098 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9647 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4242 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7492 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8364 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1399 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3716 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3716 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4884 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1399 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4884 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7492 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8364 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 -0.896242 -2.272309 1.393323 2 6 0 -0.590448 -0.976783 1.762609 3 6 0 -0.674767 0.071781 0.867247 4 6 0 0.824228 -0.396070 -0.586341 5 6 0 1.356741 -1.584520 -0.125596 6 6 0 0.602754 -2.740161 -0.060264 7 1 0 -0.757951 -3.071779 2.096936 8 1 0 0.036866 -0.842094 2.626848 9 1 0 2.232156 -1.527267 0.498058 10 1 0 -0.143872 -2.915327 -0.812467 11 1 0 1.030074 -3.629840 0.363073 12 1 0 -1.679636 -2.436000 0.676776 13 1 0 -0.368024 1.055222 1.170727 14 1 0 -1.444444 0.053272 0.118117 15 1 0 0.091320 -0.426055 -1.371126 16 1 0 1.420002 0.497161 -0.563136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412585 1.381401 0.000000 4 C 3.224803 2.802873 2.139811 0.000000 5 C 2.802873 2.779606 2.802873 1.381401 0.000000 6 C 2.139811 2.802873 3.224803 2.412585 1.381401 7 H 1.073940 2.128108 3.376541 4.106420 3.409327 8 H 2.106605 1.076370 2.106605 3.338182 3.141530 9 H 3.338182 3.141530 3.338182 2.106605 1.076370 10 H 2.417653 3.253982 3.467868 2.708322 2.120066 11 H 2.571965 3.409327 4.106420 3.376541 2.128108 12 H 1.074217 2.120066 2.708322 3.467868 3.253982 13 H 3.376541 2.128108 1.073940 2.571965 3.409327 14 H 2.708322 2.120066 1.074217 2.417653 3.253982 15 H 3.467868 3.253982 2.417653 1.074217 2.120066 16 H 4.106420 3.409327 2.571965 1.073940 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.571965 0.000000 8 H 3.338182 2.425703 0.000000 9 H 2.106605 3.725945 3.133768 0.000000 10 H 1.074217 2.977616 4.019931 3.047900 0.000000 11 H 1.073940 2.552401 3.725945 2.425703 1.808473 12 H 2.417653 1.808473 3.047900 4.019931 2.192298 13 H 4.106420 4.247593 2.425703 3.725945 4.443936 14 H 3.467868 3.762040 3.047900 4.019931 3.371952 15 H 2.708322 4.443936 4.019931 3.047900 2.562009 16 H 3.376541 4.955482 3.725945 2.425703 3.762040 11 12 13 14 15 11 H 0.000000 12 H 2.977616 0.000000 13 H 4.955482 3.762040 0.000000 14 H 4.443936 2.562009 1.808473 0.000000 15 H 3.762040 3.371952 2.977616 2.192298 0.000000 16 H 4.247593 4.443936 2.552401 2.977616 1.808473 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 1.206293 1.069905 0.178362 2 6 0 0.000000 1.389803 -0.413917 3 6 0 -1.206293 1.069905 0.178362 4 6 0 -1.206293 -1.069905 0.178362 5 6 0 0.000000 -1.389803 -0.413917 6 6 0 1.206293 -1.069905 0.178362 7 1 0 2.123797 1.276200 -0.340267 8 1 0 0.000000 1.566884 -1.475620 9 1 0 0.000000 -1.566884 -1.475620 10 1 0 1.281004 -1.096149 1.249656 11 1 0 2.123797 -1.276200 -0.340267 12 1 0 1.281004 1.096149 1.249656 13 1 0 -2.123797 1.276200 -0.340267 14 1 0 -1.281004 1.096149 1.249656 15 1 0 -1.281004 -1.096149 1.249656 16 1 0 -2.123797 -1.276200 -0.340267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354076 3.7589935 2.3804253 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8403101782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: C:\Users\Christian Loftus\My Dropb ox\Windows\Yr 3 Comp Lab\Module 3\Gaussian\Transition\QST2Numbmoddihed.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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602802446 A.U. after 1 cycles Convg = 0.7956D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.67D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.32D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03912 -0.94469 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54062 -0.52289 -0.50440 -0.48524 Alpha occ. eigenvalues -- -0.47662 -0.31352 -0.29215 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35700 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43031 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59318 0.63306 0.84106 0.87174 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00487 1.01015 1.07041 Alpha virt. eigenvalues -- 1.08308 1.09479 1.12990 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37352 1.40832 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46671 1.47397 1.61233 1.78589 Alpha virt. eigenvalues -- 1.84842 1.86670 1.97394 2.11066 2.63459 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.439230 -0.105866 -0.020022 -0.033005 0.081187 2 C 0.439230 5.281983 0.439230 -0.033005 -0.086038 -0.033005 3 C -0.105866 0.439230 5.342202 0.081187 -0.033005 -0.020022 4 C -0.020022 -0.033005 0.081187 5.342202 0.439230 -0.105866 5 C -0.033005 -0.086038 -0.033005 0.439230 5.281983 0.439230 6 C 0.081187 -0.033005 -0.020022 -0.105866 0.439230 5.342202 7 H 0.392457 -0.044231 0.003249 0.000120 0.000417 -0.009498 8 H -0.043473 0.407768 -0.043473 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043473 0.407768 -0.043473 10 H -0.016288 -0.000075 0.000333 0.000907 -0.054293 0.395188 11 H -0.009498 0.000417 0.000120 0.003249 -0.044231 0.392457 12 H 0.395188 -0.054293 0.000907 0.000333 -0.000075 -0.016288 13 H 0.003249 -0.044231 0.392457 -0.009498 0.000417 0.000120 14 H 0.000907 -0.054293 0.395188 -0.016288 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016288 0.395188 -0.054293 0.000907 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044231 0.003249 7 8 9 10 11 12 1 C 0.392457 -0.043473 0.000475 -0.016288 -0.009498 0.395188 2 C -0.044231 0.407768 -0.000293 -0.000075 0.000417 -0.054293 3 C 0.003249 -0.043473 0.000475 0.000333 0.000120 0.000907 4 C 0.000120 0.000475 -0.043473 0.000907 0.003249 0.000333 5 C 0.000417 -0.000293 0.407768 -0.054293 -0.044231 -0.000075 6 C -0.009498 0.000475 -0.043473 0.395188 0.392457 -0.016288 7 H 0.468369 -0.002372 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002372 0.469743 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469743 0.002374 -0.002372 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477428 -0.023495 -0.001575 11 H -0.000081 -0.000007 -0.002372 -0.023495 0.468369 0.000227 12 H -0.023495 0.002374 -0.000006 -0.001575 0.000227 0.477428 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000333 0.000120 2 C -0.044231 -0.054293 -0.000075 0.000417 3 C 0.392457 0.395188 -0.016288 -0.009498 4 C -0.009498 -0.016288 0.395188 0.392457 5 C 0.000417 -0.000075 -0.054293 -0.044231 6 C 0.000120 0.000333 0.000907 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468369 -0.023495 0.000227 -0.000081 14 H -0.023495 0.477428 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477428 -0.023495 16 H -0.000081 0.000227 -0.023495 0.468369 Mulliken atomic charges: 1 1 C -0.427197 2 C -0.219507 3 C -0.427197 4 C -0.427197 5 C -0.219507 6 C -0.427197 7 H 0.214937 8 H 0.208758 9 H 0.208758 10 H 0.217635 11 H 0.214937 12 H 0.217635 13 H 0.214937 14 H 0.217635 15 H 0.217635 16 H 0.214937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010749 3 C 0.005374 4 C 0.005374 5 C -0.010749 6 C 0.005374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064419 2 C -0.168937 3 C 0.064419 4 C 0.064419 5 C -0.168937 6 C 0.064419 7 H 0.004901 8 H 0.022918 9 H 0.022918 10 H 0.003690 11 H 0.004901 12 H 0.003690 13 H 0.004901 14 H 0.003690 15 H 0.003690 16 H 0.004901 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073010 2 C -0.146019 3 C 0.073010 4 C 0.073010 5 C -0.146019 6 C 0.073010 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): = 587.7557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7159 YY= -44.8229 ZZ= -36.1428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1780 YY= -5.9291 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4175 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2454 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7514 YYYY= -435.1466 ZZZZ= -89.1392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4620 XXZZ= -68.2252 YYZZ= -75.9936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288403101782D+02 E-N=-9.960268266380D+02 KE= 2.312144405168D+02 Symmetry A1 KE= 7.439078803963D+01 Symmetry A2 KE= 3.974699009127D+01 Symmetry B1 KE= 4.104634618672D+01 Symmetry B2 KE= 7.603031619919D+01 Exact polarizability: 74.228 0.000 63.739 0.000 0.000 50.333 Approx polarizability: 74.145 0.000 59.556 0.000 0.000 47.595 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 --- -839.9933 -7.5857 -4.7004 -3.5053 -0.0004 -0.0003 Low frequencies --- 0.0049 155.0669 382.0349 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1584722 6.2505752 0.3270259 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.5183601 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 -- -839.9933 155.0669 382.0349 Red. masses -- 8.4523 2.2246 5.3903 Frc consts -- 3.5138 0.0315 0.4635 IR Inten -- 1.6297 0.0000 0.0609 Raman Activ -- 26.9962 0.1934 41.9950 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2562 441.8649 459.2261 Red. masses -- 4.5465 2.1413 2.1544 Frc consts -- 0.4185 0.2463 0.2677 IR Inten -- 0.0000 12.2573 0.0033 Raman Activ -- 21.0748 18.1537 1.7815 Depolar (P) -- 0.7500 0.7500 0.1188 Depolar (U) -- 0.8571 0.8571 0.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.7209 494.1764 858.4498 Red. masses -- 1.7176 1.8142 1.4370 Frc consts -- 0.2139 0.2610 0.6239 IR Inten -- 2.7385 0.0412 0.1258 Raman Activ -- 0.6601 8.1993 5.1439 Depolar (P) -- 0.7500 0.1994 0.7298 Depolar (U) -- 0.8571 0.3325 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.4899 872.0805 886.0520 Red. masses -- 1.2605 1.4580 1.0880 Frc consts -- 0.5563 0.6533 0.5032 IR Inten -- 15.8058 71.8706 7.5238 Raman Activ -- 1.1247 6.2444 0.6348 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2251 1085.2309 1105.9149 Red. masses -- 1.2297 1.0422 1.8274 Frc consts -- 0.6976 0.7232 1.3168 IR Inten -- 0.0000 0.0000 2.6525 Raman Activ -- 0.7783 3.8275 7.1476 Depolar (P) -- 0.7500 0.7500 0.0470 Depolar (U) -- 0.8571 0.8571 0.0898 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.2805 1131.2259 1160.7989 Red. masses -- 1.0766 1.9120 1.2588 Frc consts -- 0.7947 1.4416 0.9994 IR Inten -- 0.2044 26.5695 0.1524 Raman Activ -- 0.0001 0.1152 19.2369 Depolar (P) -- 0.7500 0.7500 0.3208 Depolar (U) -- 0.8571 0.8571 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6329 1188.2112 1198.2354 Red. masses -- 1.2210 1.2195 1.2365 Frc consts -- 0.9724 1.0144 1.0460 IR Inten -- 31.4968 0.0000 0.0000 Raman Activ -- 2.9787 5.4477 6.9518 Depolar (P) -- 0.7500 0.1489 0.7500 Depolar (U) -- 0.8571 0.2592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5106 1396.6215 1403.1486 Red. masses -- 1.2710 1.4483 2.0929 Frc consts -- 1.1118 1.6645 2.4277 IR Inten -- 20.3085 3.5348 2.1001 Raman Activ -- 3.2376 7.0487 2.6164 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.10 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.10 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.10 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6819 1423.6460 1583.0909 Red. masses -- 1.8758 1.3464 1.3353 Frc consts -- 2.2213 1.6078 1.9717 IR Inten -- 0.1065 0.0000 10.4142 Raman Activ -- 9.9491 8.8327 0.0178 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.8367 1671.5343 1687.1824 Red. masses -- 1.1982 1.2692 1.5073 Frc consts -- 1.8069 2.0894 2.5280 IR Inten -- 0.0000 0.5781 0.0554 Raman Activ -- 9.3231 3.5441 23.4279 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.2481 1747.7233 3302.0491 Red. masses -- 1.2402 2.8568 1.0712 Frc consts -- 2.0802 5.1414 6.8817 IR Inten -- 8.4674 0.0000 0.4515 Raman Activ -- 10.5357 22.1823 20.6679 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.54 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.54 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.18 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.18 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.18 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.18 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3303.0294 3307.3166 3309.1161 Red. masses -- 1.0589 1.0816 1.0751 Frc consts -- 6.8068 6.9705 6.9362 IR Inten -- 0.0000 27.3962 31.0497 Raman Activ -- 27.1082 77.7516 2.0770 Depolar (P) -- 0.7500 0.7009 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.40 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.40 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.6322 3324.7691 3379.8129 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8462 6.9323 7.5047 IR Inten -- 31.0526 1.0868 0.0000 Raman Activ -- 0.2924 362.0344 23.3912 Depolar (P) -- 0.7500 0.0784 0.7500 Depolar (U) -- 0.8571 0.1454 0.8571 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 0.02 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 0.02 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 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.9167 3396.8869 3403.7189 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5213 7.5733 7.6031 IR Inten -- 1.5587 12.4952 40.1757 Raman Activ -- 36.0985 92.0548 97.5136 Depolar (P) -- 0.7500 0.7500 0.6060 Depolar (U) -- 0.8571 0.8571 0.7547 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 0.00 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 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 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 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 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 -0.06 -0.17 12 1 0.03 0.00 0.30 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 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 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 -0.06 -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 -- 397.92261 480.11289 758.15915 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) 0.21766 0.18040 0.11424 Rotational constants (GHZ): 4.53541 3.75899 2.38043 1 imaginary frequencies ignored. Zero-point vibrational energy 398755.1 (Joules/Mol) 95.30476 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.11 549.66 568.68 635.74 660.72 (Kelvin) 661.44 711.01 1235.12 1245.25 1254.73 1274.83 1411.76 1561.40 1591.16 1610.39 1627.58 1670.13 1672.77 1709.57 1723.99 1753.16 2009.42 2018.82 2039.73 2048.31 2277.71 2301.81 2404.96 2427.48 2427.57 2514.58 4750.91 4752.32 4758.48 4761.07 4773.33 4783.60 4862.79 4868.70 4887.36 4897.19 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123686 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.560 73.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.060 15.599 8.944 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128364D-56 -56.891557 -130.997651 Total V=0 0.927322D+13 12.967230 29.858151 Vib (Bot) 0.644730D-69 -69.190622 -159.317295 Vib (Bot) 1 0.130568D+01 0.115837 0.266724 Vib (Bot) 2 0.472595D+00 -0.325510 -0.749515 Vib (Bot) 3 0.452499D+00 -0.344382 -0.792969 Vib (Bot) 4 0.390649D+00 -0.408213 -0.939945 Vib (Bot) 5 0.370617D+00 -0.431075 -0.992587 Vib (Bot) 6 0.370067D+00 -0.431720 -0.994073 Vib (Bot) 7 0.334295D+00 -0.475870 -1.095732 Vib (V=0) 0.465763D+01 0.668165 1.538508 Vib (V=0) 1 0.189814D+01 0.278329 0.640876 Vib (V=0) 2 0.118800D+01 0.074817 0.172273 Vib (V=0) 3 0.117436D+01 0.069800 0.160720 Vib (V=0) 4 0.113451D+01 0.054810 0.126204 Vib (V=0) 5 0.112238D+01 0.050140 0.115451 Vib (V=0) 6 0.112205D+01 0.050013 0.115160 Vib (V=0) 7 0.110146D+01 0.041968 0.096636 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681189D+05 4.833268 11.129010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006595 -0.000078124 0.000043189 2 6 0.000020724 -0.000004187 -0.000009932 3 6 0.000009182 0.000088855 0.000005714 4 6 0.000032827 0.000081475 -0.000017215 5 6 -0.000010351 0.000005512 0.000020202 6 6 0.000017051 -0.000085504 0.000020259 7 1 0.000008632 -0.000001504 0.000000016 8 1 -0.000010505 0.000002082 0.000004856 9 1 0.000005065 -0.000002777 -0.000010242 10 1 -0.000019636 0.000013974 -0.000019448 11 1 -0.000000286 0.000001279 0.000008664 12 1 -0.000014592 0.000012400 -0.000024338 13 1 0.000008756 -0.000000197 -0.000000278 14 1 -0.000017533 -0.000018721 -0.000017354 15 1 -0.000022576 -0.000017147 -0.000012463 16 1 -0.000000163 0.000002586 0.000008370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088855 RMS 0.000027973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061104 RMS 0.000016526 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. Eigenvalues --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04998 0.05486 0.05885 0.06445 Eigenvalues --- 0.06457 0.06623 0.06646 0.06914 0.07539 Eigenvalues --- 0.08521 0.08742 0.10156 0.13077 0.13195 Eigenvalues --- 0.14244 0.16304 0.22106 0.38574 0.38612 Eigenvalues --- 0.38964 0.39093 0.39280 0.39612 0.39768 Eigenvalues --- 0.39803 0.39883 0.40189 0.40268 0.48032 Eigenvalues --- 0.48517 0.577941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R1 1 0.55520 -0.55520 -0.14994 0.14994 0.14994 R9 D23 D4 D10 D28 1 -0.14994 0.11745 -0.11745 -0.11745 0.11745 Angle between quadratic step and forces= 63.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009023 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.61D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00006 0.00000 0.00008 0.00008 2.61055 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R4 2.61047 0.00006 0.00000 0.00008 0.00008 2.61055 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04366 0.00000 0.00000 0.00033 0.00033 4.04398 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R9 2.61047 0.00006 0.00000 0.00008 0.00008 2.61055 R10 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61047 0.00006 0.00000 0.00008 0.00008 2.61055 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04366 0.00000 0.00000 0.00033 0.00033 4.04398 A1 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A2 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A3 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A4 2.12362 0.00004 0.00000 0.00017 0.00017 2.12379 A5 2.04993 -0.00002 0.00000 -0.00003 -0.00003 2.04989 A6 2.04993 -0.00002 0.00000 -0.00003 -0.00003 2.04989 A7 1.80449 -0.00001 0.00000 -0.00007 -0.00007 1.80442 A8 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A9 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A10 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A11 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59512 A12 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A13 1.80449 -0.00001 0.00000 -0.00007 -0.00007 1.80442 A14 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59512 A15 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A16 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A17 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A18 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A19 2.12362 0.00004 0.00000 0.00017 0.00017 2.12379 A20 2.04993 -0.00002 0.00000 -0.00003 -0.00003 2.04989 A21 2.04993 -0.00002 0.00000 -0.00003 -0.00003 2.04989 A22 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A23 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A24 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A25 1.80449 -0.00001 0.00000 -0.00007 -0.00007 1.80442 A26 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 A27 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59512 A28 1.80449 -0.00001 0.00000 -0.00007 -0.00007 1.80442 A29 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59512 A30 1.76409 0.00000 0.00000 -0.00003 -0.00003 1.76406 D1 3.07195 0.00000 0.00000 -0.00001 -0.00001 3.07194 D2 0.30411 -0.00001 0.00000 -0.00032 -0.00032 0.30379 D3 -0.60126 0.00001 0.00000 0.00026 0.00026 -0.60100 D4 2.91408 0.00000 0.00000 -0.00005 -0.00005 2.91404 D5 -1.13009 0.00000 0.00000 -0.00006 -0.00006 -1.13015 D6 -3.07195 0.00000 0.00000 0.00001 0.00001 -3.07194 D7 0.60126 -0.00001 0.00000 -0.00026 -0.00026 0.60100 D8 1.63775 0.00001 0.00000 0.00025 0.00025 1.63801 D9 -0.30411 0.00001 0.00000 0.00032 0.00032 -0.30379 D10 -2.91408 0.00000 0.00000 0.00005 0.00005 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D13 -2.17069 0.00000 0.00000 0.00000 0.00000 -2.17070 D14 2.17069 0.00000 0.00000 0.00000 0.00000 2.17070 D15 -2.01565 -0.00001 0.00000 -0.00014 -0.00014 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01565 0.00001 0.00000 0.00014 0.00014 2.01580 D20 1.13009 0.00000 0.00000 0.00006 0.00006 1.13015 D21 -1.63775 -0.00001 0.00000 -0.00025 -0.00025 -1.63801 D22 -0.60126 0.00001 0.00000 0.00026 0.00026 -0.60100 D23 2.91408 0.00000 0.00000 -0.00005 -0.00005 2.91404 D24 3.07195 0.00000 0.00000 -0.00001 -0.00001 3.07194 D25 0.30411 -0.00001 0.00000 -0.00032 -0.00032 0.30379 D26 0.60126 -0.00001 0.00000 -0.00026 -0.00026 0.60100 D27 -3.07195 0.00000 0.00000 0.00001 0.00001 -3.07194 D28 -2.91408 0.00000 0.00000 0.00005 0.00005 -2.91404 D29 -0.30411 0.00001 0.00000 0.00032 0.00032 -0.30379 D30 1.13009 0.00000 0.00000 0.00006 0.00006 1.13015 D31 -1.63775 -0.00001 0.00000 -0.00025 -0.00025 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D34 2.17069 0.00000 0.00000 0.00000 0.00000 2.17070 D35 -2.17069 0.00000 0.00000 0.00000 0.00000 -2.17070 D36 2.01565 0.00001 0.00000 0.00014 0.00014 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01565 -0.00001 0.00000 -0.00014 -0.00014 -2.01580 D41 -1.13009 0.00000 0.00000 -0.00006 -0.00006 -1.13015 D42 1.63775 0.00001 0.00000 0.00025 0.00025 1.63801 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-4.479478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6368 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8594 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6743 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3898 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6368 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8594 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0749 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3999 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6766 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3898 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3999 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0749 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8594 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6368 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6766 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6743 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4522 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4522 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8594 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6368 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6766 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3898 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0749 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3999 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3898 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3999 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0749 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0098 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4242 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4497 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9647 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7492 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0098 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4497 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8364 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4242 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9647 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1399 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3716 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3716 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4884 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1399 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4884 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7492 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8364 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4497 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9647 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0098 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4242 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4497 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0098 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9647 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4242 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7492 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8364 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1399 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3716 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3716 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4884 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1399 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4884 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7492 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-LOFTUS-PC|Freq|RHF|3-21G|C6H10|CHRISTIAN LOFTUS|15-Dec-2010|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||QST2 OPt+freq||0,1|C,-0.8962416179,-2.2723088802,1.3933233471|C,-0.59044776 6,-0.976782781,1.7626090503|C,-0.6747673279,0.0717814877,0.8672471849| C,0.8242281497,-0.396070298,-0.5863406419|C,1.3567412375,-1.5845203399 ,-0.1255956002|C,0.6027538598,-2.7401606659,-0.0602644797|H,-0.7579512 482,-3.0717793696,2.0969356476|H,0.0368661506,-0.842094452,2.626848017 1|H,2.232155795,-1.5272667527,0.4980582035|H,-0.1438716877,-2.91532713 25,-0.8124670256|H,1.0300744918,-3.6298404496,0.3630728786|H,-1.679635 7081,-2.4359995094,0.6767755493|H,-0.3680239575,1.0552224889,1.1707267 74|H,-1.4444443955,0.0532722276,0.1181168303|H,0.0913196249,-0.4260553 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SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 15 01:43:47 2010.