Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\Boat TS\QST2 opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15459 2.79384 -0.14207 C 1.14757 1.54736 0.33176 C 0.60762 0.34516 -0.39337 C -0.51297 -0.07913 0.58684 C -0.35118 0.9799 1.64274 C -1.28043 1.87188 1.98789 H 1.55373 3.6245 0.43405 H 1.54887 1.3584 1.32947 H 0.61913 1.00638 2.14274 H -2.26155 1.88604 1.51666 H -1.10105 2.61934 2.75624 H 0.76406 3.0316 -1.1299 H 1.35542 -0.45155 -0.51754 H 0.23071 0.5822 -1.397 H -1.50895 -0.07647 0.12471 H -0.34654 -1.09595 0.9712 ---------------- 2nd optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52667 -0.08431 0.59882 C -0.36487 0.97471 1.65473 C -1.29413 1.8667 1.99987 C 1.14089 2.78865 -0.13009 C 1.13387 1.54217 0.34374 C 0.59393 0.33997 -0.38139 H -0.36024 -1.10114 0.98318 H 0.60543 1.00119 2.15472 H 1.53517 1.35321 1.34145 H 0.21701 0.57701 -1.38502 H 1.34172 -0.45674 -0.50556 H -1.52264 -0.08166 0.13669 H -1.11474 2.61415 2.76822 H -2.27525 1.88085 1.52865 H 0.75037 3.02642 -1.11792 H 1.54003 3.61932 0.44602 Iteration 1 RMS(Cart)= 0.09355159 RMS(Int)= 0.24284192 Iteration 2 RMS(Cart)= 0.05382111 RMS(Int)= 0.18001168 Iteration 3 RMS(Cart)= 0.05562384 RMS(Int)= 0.12690734 Iteration 4 RMS(Cart)= 0.06147732 RMS(Int)= 0.08226979 Iteration 5 RMS(Cart)= 0.05329438 RMS(Int)= 0.04485718 Iteration 6 RMS(Cart)= 0.04584631 RMS(Int)= 0.01936229 Iteration 7 RMS(Cart)= 0.00996622 RMS(Int)= 0.01788889 Iteration 8 RMS(Cart)= 0.00007430 RMS(Int)= 0.01788879 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.456 1.5481 3.3639 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.456 3.3639 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8752 121.8691 112.9145 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3328 121.6515 113.037 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0731 116.4789 106.656 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2387 125.2858 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3784 118.981 115.7285 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3785 115.7286 118.981 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6867 100.0 60.9893 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8753 112.9146 121.8691 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3328 113.037 121.6515 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7784 111.4175 98.0286 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0716 112.9206 112.0105 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0731 106.6559 116.4789 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6867 100.0 60.9892 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0717 112.9206 112.0107 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7785 111.4175 98.0288 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3328 113.037 121.6515 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8752 112.9145 121.8691 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0731 106.656 116.4789 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2387 125.2858 125.2858 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3784 115.7285 118.981 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3785 118.981 115.7286 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3328 121.6515 113.037 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8753 121.8691 112.9146 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0731 116.4789 106.6559 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6867 60.9893 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7785 98.0289 111.4175 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0716 112.0106 112.9206 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6867 60.9893 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0716 112.0106 112.9206 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7783 98.0286 111.4175 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.987 179.5642 -122.9158 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7952 0.387 57.8835 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6996 -0.7187 -1.7242 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0827 -179.896 179.0751 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4597 -118.5881 -98.5797 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.9873 122.9158 -179.5638 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6996 1.7242 0.7188 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.758 60.6129 80.5971 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.795 -57.8831 -0.3869 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0827 -179.0747 179.8956 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0001 0.0 -0.0001 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9814 120.3967 115.0263 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6841 -119.5943 -122.106 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6841 119.5944 122.1059 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3345 -120.0089 -122.8677 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0001 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9815 -120.3966 -115.0266 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -0.0001 0.0001 -0.0002 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3345 120.0091 122.8675 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4599 118.5882 98.58 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7578 -60.6125 -80.5973 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6996 -1.7242 -0.7187 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0827 179.0751 -179.896 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.987 -122.9158 179.5642 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7952 57.8835 0.387 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6996 0.7188 1.7242 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.9873 -179.5638 122.9158 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0827 179.8956 -179.0747 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.795 -0.3869 -57.8831 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4598 98.5798 118.5882 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7579 -80.5974 -60.6125 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0001 0.0 -0.0002 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9815 -115.0265 -120.3968 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.684 122.106 119.5942 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6841 -122.1059 -119.5945 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3344 122.8676 120.0089 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0002 -0.0001 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9814 115.0265 120.3965 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -0.0001 0.0 -0.0001 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3345 -122.8675 -120.0091 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4598 -98.5799 -118.5881 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.7579 80.597 60.6129 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 0.762397 2.805543 0.131595 2 6 0 1.120973 1.445082 0.315298 3 6 0 0.975490 0.421689 -0.656646 4 6 0 -0.802320 -0.251430 0.898434 5 6 0 -0.324410 0.897827 1.579601 6 6 0 -1.015410 2.132425 1.686678 7 1 0 1.288151 3.601385 0.665893 8 1 0 1.530498 1.160512 1.286630 9 1 0 0.659247 0.830633 2.048727 10 1 0 -2.009192 2.230290 1.241720 11 1 0 -0.866618 2.785540 2.550713 12 1 0 0.363341 3.128584 -0.833582 13 1 0 1.649329 -0.439133 -0.670135 14 1 0 0.582765 0.673903 -1.645243 15 1 0 -1.789771 -0.224391 0.430056 16 1 0 -0.505443 -1.254977 1.214681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418865 0.000000 3 C 2.519821 1.418865 0.000000 4 C 3.518731 2.630068 2.456007 0.000000 5 C 2.630068 1.996769 2.630067 1.418865 0.000000 6 C 2.456007 2.630068 3.518731 2.519821 1.418865 7 H 1.093278 2.191005 3.457938 4.389570 3.277872 8 H 2.151793 1.091868 2.151794 2.754327 1.896186 9 H 2.754325 1.896184 2.754322 2.151793 1.091868 10 H 3.040559 3.357490 3.972802 2.780884 2.174421 11 H 2.916543 3.277869 4.389569 3.457940 2.191006 12 H 1.093237 2.174422 2.780883 3.972800 3.357489 13 H 3.457940 2.191006 1.093278 2.916544 3.277869 14 H 2.780883 2.174421 1.093237 3.040558 3.357489 15 H 3.972800 3.357491 3.040560 1.093237 2.174422 16 H 4.389570 3.277872 2.916545 1.093278 2.191006 6 7 8 9 10 6 C 0.000000 7 H 2.916546 0.000000 8 H 2.754324 2.530199 0.000000 9 H 2.151794 3.159875 1.203615 0.000000 10 H 1.093237 3.617174 3.698087 3.119433 0.000000 11 H 1.093278 2.976773 3.159872 2.530201 1.824073 12 H 3.040559 1.824073 3.119433 3.698086 3.277609 13 H 4.389569 4.270973 2.530201 3.159871 4.915871 14 H 3.972801 3.795928 3.119433 3.698084 4.180327 15 H 2.780884 4.915871 3.698089 3.119433 2.594687 16 H 3.457938 5.205997 3.159877 2.530199 3.795929 11 12 13 14 15 11 H 0.000000 12 H 3.617172 0.000000 13 H 5.205994 3.795930 0.000000 14 H 4.915869 2.594686 1.824073 0.000000 15 H 3.795930 4.180324 3.617174 3.277609 0.000000 16 H 4.270973 4.915870 2.976773 3.617173 1.824073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228005 1.259908 0.194324 2 6 0 -0.998385 -0.000001 -0.416479 3 6 0 -1.228002 -1.259912 0.194322 4 6 0 1.228006 -1.259909 0.194324 5 6 0 0.998384 0.000001 -0.416478 6 6 0 1.228002 1.259912 0.194322 7 1 0 -1.488392 2.135484 -0.406361 8 1 0 -0.601809 0.000000 -1.433781 9 1 0 0.601806 0.000000 -1.433780 10 1 0 1.638804 1.297347 1.206749 11 1 0 1.488381 2.135489 -0.406364 12 1 0 -1.638805 1.297340 1.206752 13 1 0 -1.488382 -2.135489 -0.406363 14 1 0 -1.638802 -1.297346 1.206750 15 1 0 1.638807 -1.297340 1.206751 16 1 0 1.488391 -2.135484 -0.406362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2822565 3.7871006 2.3165895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 226.4705196296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.414747899 A.U. after 11 cycles Convg = 0.4710D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17904 -11.17801 -11.17689 -11.17651 -11.17601 Alpha occ. eigenvalues -- -11.17574 -1.10854 -1.01519 -0.92281 -0.87825 Alpha occ. eigenvalues -- -0.82535 -0.70971 -0.66421 -0.60744 -0.60204 Alpha occ. eigenvalues -- -0.56707 -0.53999 -0.53476 -0.51166 -0.48760 Alpha occ. eigenvalues -- -0.44058 -0.26328 -0.25378 Alpha virt. eigenvalues -- 0.09388 0.11094 0.23669 0.29292 0.30369 Alpha virt. eigenvalues -- 0.31649 0.34691 0.34779 0.35829 0.35950 Alpha virt. eigenvalues -- 0.36744 0.39198 0.49043 0.50455 0.54143 Alpha virt. eigenvalues -- 0.58125 0.62193 0.83045 0.86462 0.94831 Alpha virt. eigenvalues -- 0.97383 0.97808 1.02932 1.04011 1.04056 Alpha virt. eigenvalues -- 1.04526 1.04762 1.10761 1.14802 1.21613 Alpha virt. eigenvalues -- 1.24729 1.24821 1.25174 1.30218 1.30917 Alpha virt. eigenvalues -- 1.34838 1.34971 1.35671 1.35678 1.36931 Alpha virt. eigenvalues -- 1.43305 1.45599 1.59665 1.61468 1.76044 Alpha virt. eigenvalues -- 1.76560 1.76799 2.05920 2.11118 2.31752 Alpha virt. eigenvalues -- 2.94994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257744 0.466058 -0.071099 -0.003842 -0.054599 0.034730 2 C 0.466058 5.855394 0.466058 -0.054599 -0.509339 -0.054599 3 C -0.071099 0.466058 5.257744 0.034731 -0.054599 -0.003842 4 C -0.003842 -0.054599 0.034731 5.257744 0.466058 -0.071099 5 C -0.054599 -0.509339 -0.054599 0.466058 5.855393 0.466058 6 C 0.034730 -0.054599 -0.003842 -0.071099 0.466058 5.257744 7 H 0.389075 -0.047366 0.001846 -0.000017 0.000636 -0.001280 8 H -0.045236 0.424455 -0.045236 0.002278 -0.053900 0.002278 9 H 0.002278 -0.053900 0.002278 -0.045236 0.424455 -0.045236 10 H -0.000569 0.001055 0.000114 0.000241 -0.052119 0.392776 11 H -0.001280 0.000636 -0.000017 0.001846 -0.047366 0.389075 12 H 0.392776 -0.052119 0.000241 0.000114 0.001055 -0.000569 13 H 0.001846 -0.047366 0.389075 -0.001280 0.000636 -0.000017 14 H 0.000241 -0.052119 0.392776 -0.000569 0.001055 0.000114 15 H 0.000114 0.001055 -0.000569 0.392776 -0.052119 0.000241 16 H -0.000017 0.000636 -0.001280 0.389075 -0.047366 0.001846 7 8 9 10 11 12 1 C 0.389075 -0.045236 0.002278 -0.000569 -0.001280 0.392776 2 C -0.047366 0.424455 -0.053900 0.001055 0.000636 -0.052119 3 C 0.001846 -0.045236 0.002278 0.000114 -0.000017 0.000241 4 C -0.000017 0.002278 -0.045236 0.000241 0.001846 0.000114 5 C 0.000636 -0.053900 0.424455 -0.052119 -0.047366 0.001055 6 C -0.001280 0.002278 -0.045236 0.392776 0.389075 -0.000569 7 H 0.470724 -0.001333 0.000146 0.000008 -0.000104 -0.026047 8 H -0.001333 0.505279 -0.030954 -0.000107 0.000146 0.002070 9 H 0.000146 -0.030954 0.505279 0.002070 -0.001333 -0.000107 10 H 0.000008 -0.000107 0.002070 0.474440 -0.026047 -0.000151 11 H -0.000104 0.000146 -0.001333 -0.026047 0.470724 0.000008 12 H -0.026047 0.002070 -0.000107 -0.000151 0.000008 0.474440 13 H -0.000048 -0.001333 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002070 -0.000107 -0.000015 0.000001 0.001594 15 H 0.000001 -0.000107 0.002070 0.001594 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001333 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001846 0.000241 0.000114 -0.000017 2 C -0.047366 -0.052119 0.001055 0.000636 3 C 0.389075 0.392776 -0.000569 -0.001280 4 C -0.001280 -0.000569 0.392776 0.389075 5 C 0.000636 0.001055 -0.052119 -0.047366 6 C -0.000017 0.000114 0.000241 0.001846 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001333 0.002070 -0.000107 0.000146 9 H 0.000146 -0.000107 0.002070 -0.001333 10 H 0.000001 -0.000015 0.001594 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001594 -0.000015 0.000001 13 H 0.470724 -0.026047 0.000008 -0.000104 14 H -0.026047 0.474440 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474440 -0.026047 16 H -0.000104 0.000008 -0.026047 0.470724 Mulliken atomic charges: 1 1 C -0.368221 2 C -0.343941 3 C -0.368221 4 C -0.368221 5 C -0.343940 6 C -0.368221 7 H 0.213751 8 H 0.239482 9 H 0.239482 10 H 0.206699 11 H 0.213751 12 H 0.206699 13 H 0.213751 14 H 0.206699 15 H 0.206699 16 H 0.213751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052229 2 C -0.104459 3 C 0.052230 4 C 0.052229 5 C -0.104458 6 C 0.052229 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.1379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3796 Tot= 0.3796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7974 YY= -37.0292 ZZ= -36.9838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8606 YY= 1.9076 ZZ= 1.9530 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2387 XYY= 0.0000 XXY= 0.0000 XXZ= 6.7465 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.4593 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.7334 YYYY= -335.5383 ZZZZ= -91.5252 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0275 XXZZ= -77.0139 YYZZ= -72.5112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264705196296D+02 E-N=-9.906006419489D+02 KE= 2.308191048062D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019423164 -0.036030537 -0.010075801 2 6 0.105109871 0.048755148 -0.119033538 3 6 0.012846840 0.037534925 0.014249235 4 6 -0.002447321 0.031744340 0.027627686 5 6 -0.133498394 -0.041587283 0.089681622 6 6 0.004128633 -0.041821118 0.003302250 7 1 -0.015110482 -0.014203643 0.006352496 8 1 0.044303680 0.023966494 -0.060503846 9 1 -0.067095359 -0.018211845 0.036938842 10 1 0.015009711 -0.002059735 -0.001341776 11 1 0.012183215 -0.003869856 -0.017521863 12 1 -0.001132425 -0.008171523 0.012778039 13 1 -0.016830833 0.005043312 0.012716552 14 1 -0.001747635 -0.001288789 0.015053888 15 1 0.014394469 0.004822974 0.000934012 16 1 0.010462866 0.015377134 -0.011157800 ------------------------------------------------------------------- Cartesian Forces: Max 0.133498394 RMS 0.040181622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101443582 RMS 0.036814493 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01779 0.01839 0.01840 0.03199 Eigenvalues --- 0.03253 0.03709 0.03856 0.04984 0.04984 Eigenvalues --- 0.05023 0.05061 0.05111 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10055 0.10186 0.12550 0.15994 Eigenvalues --- 0.15998 0.17460 0.21946 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41932 0.426321000.000001000.000001000.00000 Eigenvalues --- 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 D40 D15 D19 1 0.22595 0.22595 0.22146 0.22146 0.22146 D36 D37 D16 D38 D12 1 0.22146 0.21696 0.21696 0.19867 0.19867 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05452 0.05452 0.00000 0.05061 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.00300 0.00300 -0.03471 0.01839 4 R4 -0.05452 -0.05452 -0.00001 0.01840 5 R5 0.00000 0.00000 -0.07037 0.03199 6 R6 0.57846 0.57846 0.00000 0.03253 7 R7 -0.00408 -0.00408 0.00000 0.03709 8 R8 -0.00300 -0.00300 0.07173 0.03856 9 R9 -0.05452 -0.05452 0.00005 0.04984 10 R10 -0.00300 -0.00300 0.00830 0.04984 11 R11 -0.00408 -0.00408 0.00000 0.05023 12 R12 0.05452 0.05452 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05111 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57846 -0.57846 0.00411 0.07568 17 A1 -0.02570 -0.02570 0.00000 0.07667 18 A2 -0.02438 -0.02438 0.00000 0.08141 19 A3 -0.02788 -0.02788 -0.00667 0.08359 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.00950 -0.00950 0.00000 0.08823 22 A6 0.00950 0.00950 0.00000 0.10055 23 A7 -0.11265 -0.11265 -0.08493 0.10186 24 A8 0.02570 0.02570 0.00000 0.12550 25 A9 0.02438 0.02438 0.00000 0.15994 26 A10 -0.04000 -0.04000 0.00000 0.15998 27 A11 0.00015 0.00015 0.00000 0.17460 28 A12 0.02788 0.02788 0.06562 0.21946 29 A13 -0.11265 -0.11265 0.00000 0.34434 30 A14 0.00015 0.00015 -0.01022 0.34437 31 A15 -0.04000 -0.04000 -0.00092 0.34437 32 A16 0.02438 0.02438 -0.01025 0.34437 33 A17 0.02570 0.02570 0.00000 0.34440 34 A18 0.02788 0.02788 -0.00941 0.34441 35 A19 0.00000 0.00000 -0.00115 0.34441 36 A20 0.00950 0.00950 -0.00930 0.34441 37 A21 -0.00950 -0.00950 -0.02173 0.34598 38 A22 -0.02438 -0.02438 -0.02173 0.34598 39 A23 -0.02570 -0.02570 0.00000 0.38202 40 A24 -0.02788 -0.02788 0.00000 0.40613 41 A25 0.11265 0.11265 0.00000 0.41932 42 A26 0.04000 0.04000 -0.07439 0.42632 43 A27 -0.00015 -0.00015 0.000001000.00000 44 A28 0.11265 0.11265 0.000001000.00000 45 A29 -0.00015 -0.00015 0.000001000.00000 46 A30 0.04000 0.04000 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16843 0.16843 0.000001000.00000 49 D3 -0.00437 -0.00437 0.000001000.00000 50 D4 -0.00443 -0.00443 0.000001000.00000 51 D5 0.05534 0.05534 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00437 -0.00437 0.000001000.00000 54 D8 0.05527 0.05527 0.000001000.00000 55 D9 0.16843 0.16843 0.000001000.00000 56 D10 -0.00444 -0.00444 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01559 -0.01559 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00840 -0.00840 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01558 0.01558 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00840 0.00840 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05527 -0.05527 0.000001000.00000 68 D22 0.00437 0.00437 0.000001000.00000 69 D23 0.00443 0.00443 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16843 -0.16843 0.000001000.00000 72 D26 0.00437 0.00437 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00444 0.00444 0.000001000.00000 75 D29 -0.16843 -0.16843 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05527 0.05527 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01558 -0.01558 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00840 -0.00840 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01558 0.01558 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00840 0.00840 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=5.061120474D-02 Lambda=-1.27587071D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.04219035 RMS(Int)= 0.00551897 Iteration 2 RMS(Cart)= 0.00756245 RMS(Int)= 0.00034276 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00034270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 -0.07439 0.00000 -0.00028 -0.00027 2.68100 R2 2.06600 -0.01450 0.00000 -0.00261 -0.00261 2.06338 R3 2.06592 -0.01328 0.00000 -0.00262 -0.00262 2.06330 R4 2.68127 -0.07439 0.00000 -0.03342 -0.03344 2.64782 R5 2.06333 -0.04345 0.00000 -0.01151 -0.01151 2.05182 R6 4.64118 0.10144 0.00000 0.25237 0.25254 4.89372 R7 2.06600 -0.01450 0.00000 -0.00510 -0.00510 2.06090 R8 2.06592 -0.01328 0.00000 -0.00444 -0.00444 2.06148 R9 2.68127 -0.07439 0.00000 -0.03342 -0.03344 2.64782 R10 2.06592 -0.01328 0.00000 -0.00444 -0.00444 2.06148 R11 2.06600 -0.01450 0.00000 -0.00510 -0.00510 2.06090 R12 2.68127 -0.07439 0.00000 -0.00028 -0.00027 2.68100 R13 2.06333 -0.04345 0.00000 -0.01151 -0.01151 2.05182 R14 2.06592 -0.01328 0.00000 -0.00262 -0.00262 2.06330 R15 2.06600 -0.01450 0.00000 -0.00261 -0.00261 2.06338 R16 4.64118 0.10144 0.00000 -0.09918 -0.09934 4.54184 A1 2.10967 -0.00613 0.00000 -0.01086 -0.01234 2.09733 A2 2.08275 -0.00969 0.00000 -0.01181 -0.01158 2.07117 A3 1.97350 0.01241 0.00000 -0.00399 -0.00432 1.96918 A4 2.18583 0.06041 0.00000 0.01846 0.01850 2.20433 A5 2.04864 -0.03034 0.00000 -0.01221 -0.01227 2.03637 A6 2.04864 -0.03034 0.00000 -0.00643 -0.00651 2.04213 A7 1.40825 0.04604 0.00000 -0.00800 -0.00822 1.40003 A8 2.10967 -0.00613 0.00000 0.00476 0.00461 2.11428 A9 2.08275 -0.00969 0.00000 0.00301 0.00266 2.08541 A10 1.81127 0.01336 0.00000 -0.00523 -0.00526 1.80601 A11 1.95602 -0.05528 0.00000 -0.02823 -0.02805 1.92797 A12 1.97350 0.01241 0.00000 0.01296 0.01261 1.98611 A13 1.40825 0.04604 0.00000 -0.00800 -0.00822 1.40003 A14 1.95602 -0.05528 0.00000 -0.02823 -0.02805 1.92797 A15 1.81128 0.01336 0.00000 -0.00523 -0.00526 1.80601 A16 2.08275 -0.00969 0.00000 0.00301 0.00266 2.08541 A17 2.10967 -0.00613 0.00000 0.00476 0.00461 2.11428 A18 1.97350 0.01241 0.00000 0.01296 0.01261 1.98611 A19 2.18583 0.06041 0.00000 0.01846 0.01850 2.20433 A20 2.04864 -0.03034 0.00000 -0.00643 -0.00651 2.04213 A21 2.04864 -0.03034 0.00000 -0.01221 -0.01227 2.03637 A22 2.08275 -0.00969 0.00000 -0.01181 -0.01158 2.07117 A23 2.10967 -0.00613 0.00000 -0.01086 -0.01234 2.09733 A24 1.97350 0.01241 0.00000 -0.00399 -0.00432 1.96918 A25 1.40825 0.04604 0.00000 0.06046 0.06016 1.46841 A26 1.81128 0.01336 0.00000 0.01909 0.01971 1.83099 A27 1.95602 -0.05528 0.00000 -0.02832 -0.02830 1.92772 A28 1.40825 0.04604 0.00000 0.06046 0.06016 1.46841 A29 1.95602 -0.05528 0.00000 -0.02832 -0.02830 1.92772 A30 1.81127 0.01336 0.00000 0.01909 0.01971 1.83099 D1 -2.63522 -0.02903 0.00000 0.02733 0.02694 -2.60828 D2 0.52002 -0.00475 0.00000 0.04336 0.04302 0.56304 D3 -0.02966 -0.03259 0.00000 -0.03014 -0.03009 -0.05975 D4 3.12558 -0.00831 0.00000 -0.01410 -0.01401 3.11157 D5 -1.89298 0.07154 0.00000 0.06409 0.06396 -1.82902 D6 2.63522 0.02903 0.00000 0.07507 0.07517 2.71039 D7 0.02966 0.03259 0.00000 0.02748 0.02738 0.05705 D8 1.23496 0.04726 0.00000 0.04801 0.04780 1.28276 D9 -0.52002 0.00475 0.00000 0.05899 0.05901 -0.46102 D10 -3.12558 0.00831 0.00000 0.01141 0.01122 -3.11436 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05916 0.00502 0.00000 -0.00057 -0.00049 2.05867 D13 -2.08888 -0.00172 0.00000 -0.00365 -0.00354 -2.09242 D14 2.08888 0.00172 0.00000 0.00365 0.00354 2.09242 D15 -2.13514 0.00674 0.00000 0.00308 0.00305 -2.13209 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05917 -0.00502 0.00000 0.00057 0.00049 -2.05867 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13514 -0.00674 0.00000 -0.00308 -0.00305 2.13209 D20 1.89298 -0.07154 0.00000 -0.06409 -0.06396 1.82902 D21 -1.23496 -0.04726 0.00000 -0.04801 -0.04780 -1.28276 D22 -0.02966 -0.03259 0.00000 -0.02748 -0.02738 -0.05704 D23 3.12558 -0.00831 0.00000 -0.01141 -0.01122 3.11436 D24 -2.63522 -0.02903 0.00000 -0.07507 -0.07517 -2.71039 D25 0.52002 -0.00475 0.00000 -0.05899 -0.05901 0.46102 D26 0.02966 0.03259 0.00000 0.03014 0.03009 0.05976 D27 2.63522 0.02903 0.00000 -0.02733 -0.02694 2.60828 D28 -3.12558 0.00831 0.00000 0.01410 0.01402 -3.11157 D29 -0.52002 0.00475 0.00000 -0.04336 -0.04302 -0.56304 D30 1.89298 -0.07154 0.00000 -0.03046 -0.03063 1.86235 D31 -1.23496 -0.04726 0.00000 -0.01442 -0.01456 -1.24951 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05917 -0.00502 0.00000 -0.00890 -0.00819 -2.06736 D34 2.08888 0.00172 0.00000 -0.00071 0.00024 2.08912 D35 -2.08888 -0.00172 0.00000 0.00071 -0.00024 -2.08912 D36 2.13514 -0.00674 0.00000 -0.00819 -0.00843 2.12671 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05916 0.00502 0.00000 0.00890 0.00819 2.06735 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13514 0.00674 0.00000 0.00819 0.00843 -2.12671 D41 -1.89298 0.07154 0.00000 0.03046 0.03063 -1.86235 D42 1.23496 0.04726 0.00000 0.01442 0.01456 1.24951 Item Value Threshold Converged? Maximum Force 0.101444 0.000450 NO RMS Force 0.036814 0.000300 NO Maximum Displacement 0.150607 0.001800 NO RMS Displacement 0.047616 0.001200 NO Predicted change in Energy=-6.021426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741102 2.800191 0.146447 2 6 0 1.163455 1.451877 0.274690 3 6 0 1.029171 0.445201 -0.690629 4 6 0 -0.845374 -0.264543 0.949068 5 6 0 -0.366368 0.872651 1.612853 6 6 0 -0.998651 2.141481 1.668243 7 1 0 1.280734 3.595838 0.664113 8 1 0 1.610196 1.169120 1.223047 9 1 0 0.593726 0.784260 2.112171 10 1 0 -1.978612 2.259226 1.201389 11 1 0 -0.865694 2.783151 2.541636 12 1 0 0.313424 3.127042 -0.803501 13 1 0 1.696439 -0.417341 -0.702555 14 1 0 0.609128 0.690269 -1.667122 15 1 0 -1.817584 -0.228537 0.455566 16 1 0 -0.546066 -1.266403 1.259003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418724 0.000000 3 C 2.515881 1.401167 0.000000 4 C 3.543121 2.726954 2.589645 0.000000 5 C 2.663127 2.113420 2.726953 1.401167 0.000000 6 C 2.403436 2.663128 3.543121 2.515881 1.418724 7 H 1.091894 2.182194 3.438767 4.416341 3.320963 8 H 2.138875 1.085777 2.126924 2.856620 2.036331 9 H 2.819534 2.036330 2.856616 2.126924 1.085777 10 H 2.966882 3.373895 3.989633 2.778004 2.165923 11 H 2.884270 3.320961 4.416340 3.438769 2.182195 12 H 1.091852 2.165924 2.778004 3.989631 3.373894 13 H 3.462079 2.175559 1.090581 3.035130 3.358626 14 H 2.785358 2.158230 1.090886 3.141924 3.426819 15 H 3.976886 3.426822 3.141927 1.090886 2.158230 16 H 4.408148 3.358628 3.035132 1.090581 2.175559 6 7 8 9 10 6 C 0.000000 7 H 2.884272 0.000000 8 H 2.819533 2.511954 0.000000 9 H 2.138875 3.236328 1.404232 0.000000 10 H 1.091852 3.563500 3.750779 3.101930 0.000000 11 H 1.091894 2.965249 3.236325 2.511954 1.819161 12 H 2.966882 1.819161 3.101931 3.750778 3.166404 13 H 4.408147 4.259835 2.496446 3.253075 4.928997 14 H 3.976887 3.785239 3.095886 3.780492 4.169697 15 H 2.785358 4.926348 3.780496 3.095886 2.602143 16 H 3.462078 5.228047 3.253080 2.496445 3.805991 11 12 13 14 15 11 H 0.000000 12 H 3.563498 0.000000 13 H 5.228044 3.805992 0.000000 14 H 4.926347 2.602142 1.827412 0.000000 15 H 3.785241 4.169695 3.704760 3.352453 0.000000 16 H 4.259835 4.928996 3.097974 3.704760 1.827412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201719 1.263257 0.187639 2 6 0 -1.056710 -0.013121 -0.414533 3 6 0 -1.294821 -1.250882 0.197448 4 6 0 1.294824 -1.250880 0.197449 5 6 0 1.056709 -0.013120 -0.414533 6 6 0 1.201717 1.263259 0.187636 7 1 0 -1.482628 2.127101 -0.418246 8 1 0 -0.702117 -0.030549 -1.440628 9 1 0 0.702115 -0.030549 -1.440628 10 1 0 1.583202 1.320255 1.209087 11 1 0 1.482621 2.127104 -0.418250 12 1 0 -1.583202 1.320250 1.209090 13 1 0 -1.548984 -2.132140 -0.392597 14 1 0 -1.676224 -1.280210 1.219066 15 1 0 1.676229 -1.280205 1.219067 16 1 0 1.548990 -2.132137 -0.392595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2955916 3.6263183 2.2598801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 224.8383862721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.471790283 A.U. after 13 cycles Convg = 0.5133D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010727271 -0.018406898 0.003658107 2 6 0.078181143 0.005320104 -0.095677295 3 6 0.024477307 0.050978231 0.012220028 4 6 -0.010199133 0.037849066 0.042552446 5 6 -0.093563385 -0.059706193 0.054550922 6 6 0.011171029 -0.010115407 -0.015497096 7 1 -0.011847461 -0.013541637 0.004743426 8 1 0.025771977 0.015185801 -0.037043667 9 1 -0.041217679 -0.010178097 0.021553379 10 1 0.013555406 -0.001751405 -0.000541322 11 1 0.010289116 -0.005160454 -0.014619891 12 1 -0.000451270 -0.007054660 0.011710571 13 1 -0.017809301 0.002305980 0.012558785 14 1 -0.001780411 -0.002295521 0.012766407 15 1 0.012698652 0.003186572 0.000101235 16 1 0.011451281 0.013384517 -0.013036034 ------------------------------------------------------------------- Cartesian Forces: Max 0.095677295 RMS 0.030660300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075912554 RMS 0.024683640 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18446 0.00701 0.01795 0.01841 0.02018 Eigenvalues --- 0.03201 0.03327 0.03909 0.04985 0.05001 Eigenvalues --- 0.05367 0.05381 0.05961 0.07266 0.07315 Eigenvalues --- 0.07718 0.07786 0.08087 0.08348 0.08595 Eigenvalues --- 0.08728 0.10168 0.12354 0.15975 0.15993 Eigenvalues --- 0.17235 0.17591 0.31069 0.34406 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.36152 0.38345 0.40685 Eigenvalues --- 0.41916 0.537951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D27 D1 D25 1 0.58415 -0.57365 0.16884 -0.16884 0.16819 D9 D2 D29 D6 D24 1 -0.16819 -0.16764 0.16764 -0.16727 0.16727 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05559 -0.05559 -0.02743 -0.18446 2 R2 0.00435 -0.00435 0.00000 0.00701 3 R3 0.00324 -0.00324 0.00000 0.01795 4 R4 -0.05346 0.05346 0.00000 0.01841 5 R5 0.00079 -0.00079 -0.00195 0.02018 6 R6 0.57365 -0.57365 0.00000 0.03201 7 R7 -0.00382 0.00382 -0.01185 0.03327 8 R8 -0.00276 0.00276 0.00000 0.03909 9 R9 -0.05346 0.05346 0.00000 0.04985 10 R10 -0.00276 0.00276 -0.00695 0.05001 11 R11 -0.00382 0.00382 0.00000 0.05367 12 R12 0.05559 -0.05559 -0.00608 0.05381 13 R13 0.00079 -0.00079 0.00445 0.05961 14 R14 0.00324 -0.00324 0.00389 0.07266 15 R15 0.00435 -0.00435 0.00000 0.07315 16 R16 -0.58415 0.58415 0.00113 0.07718 17 A1 -0.03177 0.03177 0.00625 0.07786 18 A2 -0.02552 0.02552 0.00000 0.08087 19 A3 -0.02992 0.02992 0.00877 0.08348 20 A4 -0.00155 0.00155 0.00000 0.08595 21 A5 -0.00866 0.00866 -0.00294 0.08728 22 A6 0.01023 -0.01023 0.00000 0.10168 23 A7 -0.11457 0.11457 0.00000 0.12354 24 A8 0.02396 -0.02396 0.00516 0.15975 25 A9 0.02146 -0.02146 0.00000 0.15993 26 A10 -0.04042 0.04042 -0.02835 0.17235 27 A11 0.00278 -0.00278 0.00000 0.17591 28 A12 0.02582 -0.02582 0.04140 0.31069 29 A13 -0.11457 0.11457 -0.01490 0.34406 30 A14 0.00278 -0.00278 0.00040 0.34434 31 A15 -0.04042 0.04042 0.00000 0.34437 32 A16 0.02146 -0.02146 0.00000 0.34437 33 A17 0.02396 -0.02396 -0.00136 0.34440 34 A18 0.02582 -0.02582 -0.00035 0.34441 35 A19 -0.00155 0.00155 0.00000 0.34441 36 A20 0.01023 -0.01023 0.00000 0.34441 37 A21 -0.00866 0.00866 0.00000 0.34598 38 A22 -0.02552 0.02552 -0.03880 0.36152 39 A23 -0.03177 0.03177 0.00000 0.38345 40 A24 -0.02992 0.02992 0.00000 0.40685 41 A25 0.11051 -0.11051 -0.04613 0.41916 42 A26 0.04175 -0.04175 -0.08015 0.53795 43 A27 0.00211 -0.00211 0.000001000.00000 44 A28 0.11051 -0.11051 0.000001000.00000 45 A29 0.00211 -0.00211 0.000001000.00000 46 A30 0.04175 -0.04175 0.000001000.00000 47 D1 0.16884 -0.16884 0.000001000.00000 48 D2 0.16764 -0.16764 0.000001000.00000 49 D3 -0.00193 0.00193 0.000001000.00000 50 D4 -0.00313 0.00313 0.000001000.00000 51 D5 0.05148 -0.05148 0.000001000.00000 52 D6 0.16727 -0.16727 0.000001000.00000 53 D7 -0.00695 0.00695 0.000001000.00000 54 D8 0.05241 -0.05241 0.000001000.00000 55 D9 0.16819 -0.16819 0.000001000.00000 56 D10 -0.00603 0.00603 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01500 0.01500 0.000001000.00000 59 D13 -0.00684 0.00684 0.000001000.00000 60 D14 0.00684 -0.00684 0.000001000.00000 61 D15 -0.00816 0.00816 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01500 -0.01500 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00816 -0.00816 0.000001000.00000 66 D20 -0.05148 0.05148 0.000001000.00000 67 D21 -0.05241 0.05241 0.000001000.00000 68 D22 0.00695 -0.00695 0.000001000.00000 69 D23 0.00602 -0.00602 0.000001000.00000 70 D24 -0.16727 0.16727 0.000001000.00000 71 D25 -0.16819 0.16819 0.000001000.00000 72 D26 0.00193 -0.00193 0.000001000.00000 73 D27 -0.16884 0.16884 0.000001000.00000 74 D28 0.00314 -0.00314 0.000001000.00000 75 D29 -0.16764 0.16764 0.000001000.00000 76 D30 0.05836 -0.05836 0.000001000.00000 77 D31 0.05716 -0.05716 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01358 0.01358 0.000001000.00000 80 D34 -0.00410 0.00410 0.000001000.00000 81 D35 0.00410 -0.00410 0.000001000.00000 82 D36 -0.00948 0.00948 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01358 -0.01358 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00947 -0.00947 0.000001000.00000 87 D41 -0.05836 0.05836 0.000001000.00000 88 D42 -0.05715 0.05715 0.000001000.00000 RFO step: Lambda0=3.992398240D-03 Lambda=-3.39332023D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05148477 RMS(Int)= 0.00160318 Iteration 2 RMS(Cart)= 0.00194711 RMS(Int)= 0.00058983 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00058983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68100 -0.03639 0.00000 -0.00821 -0.00817 2.67283 R2 2.06338 -0.01347 0.00000 -0.01743 -0.01743 2.04595 R3 2.06330 -0.01212 0.00000 -0.01533 -0.01533 2.04797 R4 2.64782 -0.07587 0.00000 -0.08276 -0.08283 2.56499 R5 2.05182 -0.02571 0.00000 -0.01329 -0.01329 2.03853 R6 4.89372 0.07591 0.00000 -0.03916 -0.03854 4.85518 R7 2.06090 -0.01286 0.00000 -0.01503 -0.01503 2.04587 R8 2.06148 -0.01126 0.00000 -0.01250 -0.01250 2.04897 R9 2.64782 -0.07587 0.00000 -0.08276 -0.08283 2.56499 R10 2.06148 -0.01126 0.00000 -0.01250 -0.01250 2.04897 R11 2.06090 -0.01286 0.00000 -0.01503 -0.01503 2.04587 R12 2.68100 -0.03639 0.00000 -0.00821 -0.00817 2.67283 R13 2.05182 -0.02571 0.00000 -0.01329 -0.01329 2.03853 R14 2.06330 -0.01212 0.00000 -0.01533 -0.01533 2.04797 R15 2.06338 -0.01347 0.00000 -0.01743 -0.01743 2.04595 R16 4.54184 0.04264 0.00000 0.09898 0.09835 4.64019 A1 2.09733 -0.00583 0.00000 0.00305 0.00330 2.10063 A2 2.07117 -0.00621 0.00000 -0.00338 -0.00307 2.06810 A3 1.96918 0.00974 0.00000 0.03210 0.03029 1.99948 A4 2.20433 0.03061 0.00000 -0.00436 -0.00512 2.19921 A5 2.03637 -0.01450 0.00000 0.00823 0.00769 2.04406 A6 2.04213 -0.01655 0.00000 -0.00550 -0.00605 2.03608 A7 1.40003 0.02359 0.00000 0.05588 0.05732 1.45735 A8 2.11428 -0.00282 0.00000 -0.00778 -0.00882 2.10546 A9 2.08541 -0.00406 0.00000 -0.00031 0.00059 2.08600 A10 1.80601 0.00804 0.00000 0.01089 0.01023 1.81624 A11 1.92797 -0.03631 0.00000 -0.05932 -0.05974 1.86823 A12 1.98611 0.00833 0.00000 0.00425 0.00416 1.99027 A13 1.40003 0.02359 0.00000 0.05588 0.05732 1.45735 A14 1.92797 -0.03631 0.00000 -0.05932 -0.05974 1.86823 A15 1.80601 0.00804 0.00000 0.01089 0.01023 1.81624 A16 2.08541 -0.00406 0.00000 -0.00031 0.00059 2.08600 A17 2.11428 -0.00282 0.00000 -0.00778 -0.00882 2.10546 A18 1.98611 0.00833 0.00000 0.00425 0.00416 1.99027 A19 2.20433 0.03061 0.00000 -0.00436 -0.00512 2.19921 A20 2.04213 -0.01655 0.00000 -0.00550 -0.00605 2.03608 A21 2.03637 -0.01450 0.00000 0.00823 0.00769 2.04406 A22 2.07117 -0.00621 0.00000 -0.00338 -0.00307 2.06810 A23 2.09733 -0.00583 0.00000 0.00305 0.00330 2.10063 A24 1.96918 0.00974 0.00000 0.03210 0.03029 1.99948 A25 1.46841 0.03276 0.00000 0.03373 0.03392 1.50232 A26 1.83099 0.00598 0.00000 -0.04046 -0.04073 1.79025 A27 1.92772 -0.03648 0.00000 -0.05234 -0.05277 1.87494 A28 1.46841 0.03276 0.00000 0.03373 0.03392 1.50232 A29 1.92772 -0.03648 0.00000 -0.05234 -0.05277 1.87494 A30 1.83099 0.00598 0.00000 -0.04046 -0.04073 1.79025 D1 -2.60828 -0.02089 0.00000 -0.12743 -0.12769 -2.73597 D2 0.56304 -0.00203 0.00000 -0.05963 -0.05980 0.50324 D3 -0.05975 -0.02195 0.00000 -0.05828 -0.05821 -0.11797 D4 3.11157 -0.00309 0.00000 0.00952 0.00967 3.12124 D5 -1.82902 0.05004 0.00000 0.09032 0.08950 -1.73951 D6 2.71039 0.02668 0.00000 0.04445 0.04400 2.75439 D7 0.05705 0.02102 0.00000 0.05227 0.05225 0.10930 D8 1.28276 0.03116 0.00000 0.02253 0.02210 1.30486 D9 -0.46102 0.00779 0.00000 -0.02334 -0.02341 -0.48442 D10 -3.11436 0.00213 0.00000 -0.01553 -0.01515 -3.12952 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05867 0.00337 0.00000 0.01800 0.01706 2.07573 D13 -2.09242 -0.00079 0.00000 -0.00122 -0.00215 -2.09457 D14 2.09242 0.00079 0.00000 0.00123 0.00215 2.09457 D15 -2.13209 0.00417 0.00000 0.01923 0.01921 -2.11288 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05867 -0.00337 0.00000 -0.01800 -0.01706 -2.07573 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13209 -0.00417 0.00000 -0.01923 -0.01921 2.11288 D20 1.82902 -0.05004 0.00000 -0.09032 -0.08950 1.73952 D21 -1.28276 -0.03116 0.00000 -0.02253 -0.02210 -1.30485 D22 -0.05704 -0.02102 0.00000 -0.05227 -0.05225 -0.10930 D23 3.11436 -0.00213 0.00000 0.01553 0.01515 3.12952 D24 -2.71039 -0.02668 0.00000 -0.04445 -0.04400 -2.75439 D25 0.46102 -0.00779 0.00000 0.02334 0.02341 0.48443 D26 0.05976 0.02195 0.00000 0.05828 0.05821 0.11797 D27 2.60828 0.02089 0.00000 0.12743 0.12769 2.73597 D28 -3.11157 0.00309 0.00000 -0.00952 -0.00968 -3.12124 D29 -0.56304 0.00203 0.00000 0.05962 0.05980 -0.50324 D30 1.86235 -0.04638 0.00000 -0.10005 -0.10029 1.76206 D31 -1.24951 -0.02752 0.00000 -0.03225 -0.03240 -1.28191 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06736 -0.00231 0.00000 -0.00435 -0.00371 -2.07106 D34 2.08912 0.00228 0.00000 0.01016 0.00958 2.09870 D35 -2.08912 -0.00228 0.00000 -0.01016 -0.00958 -2.09870 D36 2.12671 -0.00459 0.00000 -0.01451 -0.01329 2.11342 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06735 0.00231 0.00000 0.00435 0.00371 2.07106 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12671 0.00459 0.00000 0.01451 0.01329 -2.11342 D41 -1.86235 0.04638 0.00000 0.10005 0.10029 -1.76206 D42 1.24951 0.02752 0.00000 0.03225 0.03240 1.28191 Item Value Threshold Converged? Maximum Force 0.075913 0.000450 NO RMS Force 0.024684 0.000300 NO Maximum Displacement 0.198286 0.001800 NO RMS Displacement 0.051517 0.001200 NO Predicted change in Energy=-5.355612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761979 2.789985 0.124797 2 6 0 1.227654 1.458901 0.233842 3 6 0 1.025487 0.466294 -0.669605 4 6 0 -0.834295 -0.237861 0.957179 5 6 0 -0.409677 0.838971 1.666044 6 6 0 -1.015449 2.117010 1.679547 7 1 0 1.256397 3.588496 0.663414 8 1 0 1.715125 1.182493 1.155613 9 1 0 0.521575 0.730587 2.199631 10 1 0 -1.961366 2.246249 1.166682 11 1 0 -0.862256 2.786327 2.516640 12 1 0 0.285933 3.097126 -0.799073 13 1 0 1.684620 -0.391910 -0.703008 14 1 0 0.549558 0.694703 -1.616685 15 1 0 -1.770254 -0.183629 0.412496 16 1 0 -0.556005 -1.240260 1.256906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414400 0.000000 3 C 2.469827 1.357334 0.000000 4 C 3.522612 2.766559 2.569251 0.000000 5 C 2.748577 2.261939 2.766557 1.357334 0.000000 6 C 2.455482 2.748577 3.522612 2.469828 1.414400 7 H 1.082672 2.172679 3.402706 4.370160 3.367634 8 H 2.134268 1.078745 2.078452 2.925118 2.212086 9 H 2.933232 2.212084 2.925115 2.078452 1.078745 10 H 2.966105 3.414667 3.932109 2.735869 2.153493 11 H 2.891205 3.367632 4.370158 3.402707 2.172680 12 H 1.083740 2.153493 2.735869 3.932107 3.414666 13 H 3.414818 2.124149 1.082629 3.020742 3.393163 14 H 2.732780 2.113827 1.084270 3.067491 3.423048 15 H 3.916293 3.423050 3.067493 1.084270 2.113827 16 H 4.388807 3.393165 3.020743 1.082629 2.124149 6 7 8 9 10 6 C 0.000000 7 H 2.891207 0.000000 8 H 2.933234 2.498309 0.000000 9 H 2.134267 3.326796 1.648864 0.000000 10 H 1.083740 3.522627 3.827307 3.086942 0.000000 11 H 1.082672 2.926877 3.326795 2.498309 1.822667 12 H 2.966105 1.822667 3.086942 3.827305 3.104599 13 H 4.388806 4.230144 2.436011 3.322347 4.873278 14 H 3.916293 3.751335 3.046658 3.816588 4.056990 15 H 2.732780 4.842778 3.816592 3.046658 2.551397 16 H 3.414817 5.191717 3.322352 2.436011 3.760176 11 12 13 14 15 11 H 0.000000 12 H 3.522625 0.000000 13 H 5.191715 3.760177 0.000000 14 H 4.842777 2.551396 1.817663 0.000000 15 H 3.751336 4.056989 3.636466 3.204774 0.000000 16 H 4.230145 4.873277 3.095378 3.636466 1.817663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227742 1.246832 0.184854 2 6 0 -1.130970 -0.026590 -0.423057 3 6 0 -1.284624 -1.222289 0.200682 4 6 0 1.284626 -1.222287 0.200683 5 6 0 1.130969 -0.026589 -0.423057 6 6 0 1.227740 1.246834 0.184852 7 1 0 -1.463442 2.120458 -0.409622 8 1 0 -0.824434 -0.055866 -1.456919 9 1 0 0.824431 -0.055866 -1.456918 10 1 0 1.552300 1.303546 1.217295 11 1 0 1.463435 2.120461 -0.409624 12 1 0 -1.552300 1.303542 1.217297 13 1 0 -1.547686 -2.108587 -0.362666 14 1 0 -1.602385 -1.247286 1.237043 15 1 0 1.602389 -1.247283 1.237043 16 1 0 1.547692 -2.108584 -0.362666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019600 3.5080893 2.2480943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 225.0339209641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.520343223 A.U. after 13 cycles Convg = 0.2517D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012227313 -0.024529409 0.010647724 2 6 0.047551167 0.029080385 -0.046126403 3 6 0.014787822 0.017717531 -0.012568393 4 6 -0.019260054 0.004826395 0.017214128 5 6 -0.056100676 -0.010164539 0.044539906 6 6 0.020079387 -0.012297149 -0.017611815 7 1 -0.007990280 -0.008410626 0.004296060 8 1 0.015833813 0.010292763 -0.017604282 9 1 -0.020980410 -0.003645979 0.014597814 10 1 0.007877084 -0.000234763 -0.000251194 11 1 0.007658232 -0.002485907 -0.009391969 12 1 -0.000514842 -0.003412140 0.007089368 13 1 -0.014474509 -0.002780909 0.011102702 14 1 -0.002422414 -0.002606961 0.007699113 15 1 0.008208019 0.001417968 -0.001599564 16 1 0.011974975 0.007233338 -0.012033196 ------------------------------------------------------------------- Cartesian Forces: Max 0.056100676 RMS 0.018352772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043008253 RMS 0.013382594 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17923 -0.03601 0.00659 0.01812 0.01872 Eigenvalues --- 0.02056 0.03226 0.04172 0.04697 0.05325 Eigenvalues --- 0.05575 0.05607 0.06067 0.07256 0.07341 Eigenvalues --- 0.07732 0.07882 0.07903 0.08169 0.08317 Eigenvalues --- 0.08449 0.10211 0.12205 0.15426 0.15925 Eigenvalues --- 0.16027 0.17613 0.32122 0.34280 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.37959 0.38505 0.40660 Eigenvalues --- 0.46125 0.560471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D27 D1 D2 1 0.58148 -0.57393 0.17291 -0.17291 -0.16950 D29 D25 D9 D6 D24 1 0.16950 0.16810 -0.16810 -0.16564 0.16564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05491 -0.05491 -0.02008 -0.17923 2 R2 0.00482 -0.00482 -0.02433 -0.03601 3 R3 0.00366 -0.00366 0.00000 0.00659 4 R4 -0.05058 0.05058 0.00000 0.01812 5 R5 0.00088 -0.00088 0.00000 0.01872 6 R6 0.57393 -0.57393 0.00093 0.02056 7 R7 -0.00339 0.00339 0.00000 0.03226 8 R8 -0.00242 0.00242 0.00000 0.04172 9 R9 -0.05058 0.05058 0.00494 0.04697 10 R10 -0.00242 0.00242 0.00000 0.05325 11 R11 -0.00339 0.00339 0.00000 0.05575 12 R12 0.05491 -0.05491 -0.00011 0.05607 13 R13 0.00088 -0.00088 -0.00044 0.06067 14 R14 0.00366 -0.00366 0.00045 0.07256 15 R15 0.00482 -0.00482 0.00000 0.07341 16 R16 -0.58148 0.58148 0.00428 0.07732 17 A1 -0.02932 0.02932 0.00077 0.07882 18 A2 -0.02169 0.02169 0.00000 0.07903 19 A3 -0.02773 0.02773 -0.00354 0.08169 20 A4 -0.00057 0.00057 0.00000 0.08317 21 A5 -0.00910 0.00910 -0.00017 0.08449 22 A6 0.00989 -0.00989 0.00000 0.10211 23 A7 -0.11520 0.11520 0.00000 0.12205 24 A8 0.02844 -0.02844 -0.01548 0.15426 25 A9 0.01926 -0.01926 0.00000 0.15925 26 A10 -0.04085 0.04085 0.00136 0.16027 27 A11 0.00350 -0.00350 0.00000 0.17613 28 A12 0.02510 -0.02510 0.00938 0.32122 29 A13 -0.11520 0.11520 -0.00696 0.34280 30 A14 0.00350 -0.00350 -0.00020 0.34435 31 A15 -0.04085 0.04085 0.00000 0.34437 32 A16 0.01926 -0.01926 0.00000 0.34437 33 A17 0.02844 -0.02844 -0.00013 0.34439 34 A18 0.02510 -0.02510 -0.00013 0.34441 35 A19 -0.00057 0.00057 0.00000 0.34441 36 A20 0.00989 -0.00989 0.00000 0.34441 37 A21 -0.00910 0.00910 0.00000 0.34598 38 A22 -0.02169 0.02169 0.00761 0.37959 39 A23 -0.02932 0.02932 0.00000 0.38505 40 A24 -0.02773 0.02773 0.00000 0.40660 41 A25 0.11011 -0.11011 0.00340 0.46125 42 A26 0.04211 -0.04211 -0.05237 0.56047 43 A27 0.00370 -0.00370 0.000001000.00000 44 A28 0.11011 -0.11011 0.000001000.00000 45 A29 0.00370 -0.00370 0.000001000.00000 46 A30 0.04211 -0.04211 0.000001000.00000 47 D1 0.17291 -0.17291 0.000001000.00000 48 D2 0.16950 -0.16950 0.000001000.00000 49 D3 -0.00098 0.00098 0.000001000.00000 50 D4 -0.00439 0.00439 0.000001000.00000 51 D5 0.05162 -0.05162 0.000001000.00000 52 D6 0.16564 -0.16564 0.000001000.00000 53 D7 -0.00761 0.00761 0.000001000.00000 54 D8 0.05407 -0.05407 0.000001000.00000 55 D9 0.16810 -0.16810 0.000001000.00000 56 D10 -0.00515 0.00515 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01280 0.01280 0.000001000.00000 59 D13 -0.00305 0.00305 0.000001000.00000 60 D14 0.00305 -0.00305 0.000001000.00000 61 D15 -0.00975 0.00975 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01280 -0.01280 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00975 -0.00975 0.000001000.00000 66 D20 -0.05162 0.05162 0.000001000.00000 67 D21 -0.05408 0.05408 0.000001000.00000 68 D22 0.00761 -0.00761 0.000001000.00000 69 D23 0.00515 -0.00515 0.000001000.00000 70 D24 -0.16564 0.16564 0.000001000.00000 71 D25 -0.16810 0.16810 0.000001000.00000 72 D26 0.00098 -0.00098 0.000001000.00000 73 D27 -0.17291 0.17291 0.000001000.00000 74 D28 0.00440 -0.00440 0.000001000.00000 75 D29 -0.16950 0.16950 0.000001000.00000 76 D30 0.06137 -0.06137 0.000001000.00000 77 D31 0.05796 -0.05796 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01278 0.01278 0.000001000.00000 80 D34 -0.00392 0.00392 0.000001000.00000 81 D35 0.00392 -0.00392 0.000001000.00000 82 D36 -0.00886 0.00886 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01278 -0.01278 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00886 -0.00886 0.000001000.00000 87 D41 -0.06137 0.06137 0.000001000.00000 88 D42 -0.05796 0.05796 0.000001000.00000 RFO step: Lambda0=2.221248890D-03 Lambda=-4.97622759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.07685477 RMS(Int)= 0.00556263 Iteration 2 RMS(Cart)= 0.00577762 RMS(Int)= 0.00196788 Iteration 3 RMS(Cart)= 0.00005722 RMS(Int)= 0.00196760 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00196760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67283 -0.02997 0.00000 -0.01492 -0.01492 2.65791 R2 2.04595 -0.00771 0.00000 -0.01520 -0.01520 2.03075 R3 2.04797 -0.00678 0.00000 -0.01258 -0.01258 2.03539 R4 2.56499 -0.01772 0.00000 0.00935 0.00933 2.57432 R5 2.03853 -0.01052 0.00000 0.01591 0.01591 2.05445 R6 4.85518 0.04301 0.00000 -0.11356 -0.11322 4.74196 R7 2.04587 -0.00695 0.00000 -0.01076 -0.01076 2.03512 R8 2.04897 -0.00621 0.00000 -0.00891 -0.00891 2.04006 R9 2.56499 -0.01772 0.00000 0.00935 0.00933 2.57432 R10 2.04897 -0.00621 0.00000 -0.00891 -0.00891 2.04006 R11 2.04587 -0.00695 0.00000 -0.01076 -0.01076 2.03512 R12 2.67283 -0.02997 0.00000 -0.01492 -0.01492 2.65791 R13 2.03853 -0.01052 0.00000 0.01591 0.01591 2.05445 R14 2.04797 -0.00678 0.00000 -0.01258 -0.01258 2.03539 R15 2.04595 -0.00771 0.00000 -0.01520 -0.01520 2.03075 R16 4.64019 0.01300 0.00000 -0.07745 -0.07780 4.56239 A1 2.10063 -0.00303 0.00000 0.00632 0.00630 2.10693 A2 2.06810 -0.00232 0.00000 0.00509 0.00450 2.07260 A3 1.99948 0.00530 0.00000 0.03326 0.02935 2.02882 A4 2.19921 0.00991 0.00000 -0.08134 -0.08364 2.11556 A5 2.04406 -0.00788 0.00000 0.02416 0.02267 2.06673 A6 2.03608 -0.00305 0.00000 0.04802 0.04605 2.08213 A7 1.45735 0.01365 0.00000 0.05833 0.06385 1.52120 A8 2.10546 -0.00076 0.00000 0.00845 0.00823 2.11369 A9 2.08600 -0.00134 0.00000 0.01316 0.01369 2.09969 A10 1.81624 0.00173 0.00000 -0.03701 -0.04105 1.77519 A11 1.86823 -0.02298 0.00000 -0.07206 -0.07360 1.79463 A12 1.99027 0.00538 0.00000 0.00368 0.00118 1.99144 A13 1.45735 0.01365 0.00000 0.05833 0.06385 1.52119 A14 1.86823 -0.02298 0.00000 -0.07207 -0.07360 1.79463 A15 1.81624 0.00173 0.00000 -0.03701 -0.04105 1.77519 A16 2.08600 -0.00134 0.00000 0.01316 0.01369 2.09969 A17 2.10546 -0.00076 0.00000 0.00845 0.00823 2.11369 A18 1.99027 0.00538 0.00000 0.00368 0.00118 1.99144 A19 2.19921 0.00991 0.00000 -0.08134 -0.08364 2.11556 A20 2.03608 -0.00305 0.00000 0.04802 0.04605 2.08213 A21 2.04406 -0.00788 0.00000 0.02416 0.02267 2.06673 A22 2.06810 -0.00232 0.00000 0.00509 0.00450 2.07260 A23 2.10063 -0.00303 0.00000 0.00632 0.00630 2.10693 A24 1.99948 0.00530 0.00000 0.03326 0.02935 2.02882 A25 1.50232 0.01865 0.00000 0.04820 0.05423 1.55655 A26 1.79025 0.00275 0.00000 -0.08460 -0.08784 1.70241 A27 1.87494 -0.02220 0.00000 -0.05350 -0.05561 1.81934 A28 1.50232 0.01865 0.00000 0.04820 0.05423 1.55655 A29 1.87494 -0.02220 0.00000 -0.05350 -0.05561 1.81934 A30 1.79025 0.00275 0.00000 -0.08459 -0.08784 1.70241 D1 -2.73597 -0.01516 0.00000 -0.19621 -0.19425 -2.93022 D2 0.50324 -0.00187 0.00000 -0.08314 -0.08346 0.41978 D3 -0.11797 -0.01370 0.00000 -0.09239 -0.09167 -0.20964 D4 3.12124 -0.00042 0.00000 0.02067 0.01912 3.14036 D5 -1.73951 0.03144 0.00000 0.12428 0.12195 -1.61757 D6 2.75439 0.02151 0.00000 0.13326 0.13152 2.88591 D7 0.10930 0.01254 0.00000 0.07442 0.07437 0.18366 D8 1.30486 0.01797 0.00000 0.01053 0.00896 1.31382 D9 -0.48442 0.00803 0.00000 0.01951 0.01853 -0.46589 D10 -3.12952 -0.00093 0.00000 -0.03932 -0.03862 3.11505 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07573 0.00161 0.00000 0.02771 0.02656 2.10229 D13 -2.09457 -0.00229 0.00000 -0.02126 -0.02069 -2.11526 D14 2.09457 0.00229 0.00000 0.02126 0.02069 2.11526 D15 -2.11288 0.00390 0.00000 0.04897 0.04725 -2.06563 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07573 -0.00161 0.00000 -0.02771 -0.02656 -2.10229 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11288 -0.00390 0.00000 -0.04897 -0.04725 2.06563 D20 1.73952 -0.03144 0.00000 -0.12428 -0.12195 1.61757 D21 -1.30485 -0.01797 0.00000 -0.01053 -0.00896 -1.31382 D22 -0.10930 -0.01254 0.00000 -0.07443 -0.07437 -0.18366 D23 3.12952 0.00093 0.00000 0.03932 0.03862 -3.11505 D24 -2.75439 -0.02151 0.00000 -0.13326 -0.13152 -2.88591 D25 0.48443 -0.00803 0.00000 -0.01951 -0.01853 0.46590 D26 0.11797 0.01370 0.00000 0.09239 0.09167 0.20964 D27 2.73597 0.01516 0.00000 0.19621 0.19425 2.93022 D28 -3.12124 0.00042 0.00000 -0.02068 -0.01912 -3.14036 D29 -0.50324 0.00187 0.00000 0.08314 0.08346 -0.41978 D30 1.76206 -0.02908 0.00000 -0.12658 -0.12461 1.63745 D31 -1.28191 -0.01580 0.00000 -0.01352 -0.01382 -1.29573 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07106 -0.00146 0.00000 -0.01579 -0.01492 -2.08598 D34 2.09870 0.00110 0.00000 0.01272 0.01128 2.10999 D35 -2.09870 -0.00110 0.00000 -0.01272 -0.01128 -2.10999 D36 2.11342 -0.00256 0.00000 -0.02851 -0.02620 2.08722 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07106 0.00146 0.00000 0.01580 0.01492 2.08598 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.11342 0.00256 0.00000 0.02851 0.02620 -2.08722 D41 -1.76206 0.02908 0.00000 0.12658 0.12461 -1.63746 D42 1.28191 0.01580 0.00000 0.01352 0.01382 1.29573 Item Value Threshold Converged? Maximum Force 0.043008 0.000450 NO RMS Force 0.013383 0.000300 NO Maximum Displacement 0.234018 0.001800 NO RMS Displacement 0.078984 0.001200 NO Predicted change in Energy=-3.557013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751184 2.754964 0.129806 2 6 0 1.309602 1.469054 0.243232 3 6 0 0.999181 0.483756 -0.644809 4 6 0 -0.817232 -0.203978 0.944040 5 6 0 -0.409027 0.818342 1.746549 6 6 0 -0.996445 2.093273 1.658489 7 1 0 1.139501 3.574827 0.705878 8 1 0 1.837943 1.213364 1.158333 9 1 0 0.505930 0.709035 2.323468 10 1 0 -1.903650 2.207518 1.089251 11 1 0 -0.812303 2.835831 2.413157 12 1 0 0.227557 3.014440 -0.774955 13 1 0 1.588132 -0.415785 -0.706101 14 1 0 0.453359 0.715631 -1.546891 15 1 0 -1.709966 -0.103452 0.345410 16 1 0 -0.544739 -1.223337 1.159560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406507 0.000000 3 C 2.412450 1.362274 0.000000 4 C 3.446483 2.795280 2.509337 0.000000 5 C 2.776770 2.374251 2.795279 1.362274 0.000000 6 C 2.414315 2.776770 3.446483 2.412450 1.406507 7 H 1.074627 2.162697 3.376206 4.262029 3.328534 8 H 2.148358 1.087166 2.118294 3.017405 2.356037 9 H 3.009673 2.356034 3.017402 2.118295 1.087166 10 H 2.875479 3.403831 3.795358 2.648906 2.143769 11 H 2.768524 3.328533 4.262028 3.376206 2.162697 12 H 1.077082 2.143769 2.648906 3.795358 3.403831 13 H 3.384209 2.128715 1.076937 2.924654 3.395173 14 H 2.656857 2.122578 1.079555 2.943606 3.406024 15 H 3.778134 3.406025 2.943607 1.079555 2.122578 16 H 4.308909 3.395174 2.924654 1.076937 2.128715 6 7 8 9 10 6 C 0.000000 7 H 2.768526 0.000000 8 H 3.009676 2.503806 0.000000 9 H 2.148358 3.351234 1.840148 0.000000 10 H 1.077082 3.358166 3.872032 3.094321 0.000000 11 H 1.074627 2.696378 3.351236 2.503806 1.827168 12 H 2.875479 1.827168 3.094321 3.872029 2.944220 13 H 4.308908 4.256752 2.488503 3.408030 4.722028 14 H 3.778133 3.704154 3.079456 3.870721 3.838028 15 H 2.656857 4.666813 3.870725 3.079456 2.435446 16 H 3.384209 5.105377 3.408033 2.488503 3.690847 11 12 13 14 15 11 H 0.000000 12 H 3.358164 0.000000 13 H 5.105375 3.690847 0.000000 14 H 4.666810 2.435445 1.809624 0.000000 15 H 3.704155 3.838029 3.475727 2.988591 0.000000 16 H 4.256752 4.722028 2.946518 3.475727 1.809624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207158 1.214849 -0.203221 2 6 0 1.187126 -0.019219 0.471270 3 6 0 1.254668 -1.197125 -0.209734 4 6 0 -1.254669 -1.197123 -0.209733 5 6 0 -1.187126 -0.019217 0.471270 6 6 0 -1.207157 1.214850 -0.203220 7 1 0 1.348191 2.133265 0.336635 8 1 0 0.920076 -0.028527 1.525086 9 1 0 -0.920072 -0.028526 1.525085 10 1 0 -1.472110 1.230493 -1.247089 11 1 0 -1.348186 2.133267 0.336636 12 1 0 1.472110 1.230490 -1.247089 13 1 0 1.473257 -2.121472 0.297804 14 1 0 1.494294 -1.204806 -1.262330 15 1 0 -1.494297 -1.204804 -1.262330 16 1 0 -1.473261 -2.121470 0.297805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778751 3.5094861 2.3051568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 225.8255529646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.550209324 A.U. after 14 cycles Convg = 0.2321D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006889892 -0.022822146 0.020889334 2 6 0.020457496 0.026843251 -0.038642590 3 6 0.012946834 0.002784080 -0.000843151 4 6 -0.002498366 -0.003063781 0.012667244 5 6 -0.047053763 0.001281936 0.020410664 6 6 0.028534195 -0.009409636 -0.010096836 7 1 -0.002853694 -0.002548758 0.001882464 8 1 0.007498314 0.007295582 -0.019221777 9 1 -0.020874244 -0.003446961 0.005596270 10 1 0.003490517 0.000594369 0.000106358 11 1 0.002873634 -0.000380296 -0.003127318 12 1 -0.000305761 -0.000842974 0.003427007 13 1 -0.008630736 -0.003180467 0.008822472 14 1 -0.001570823 0.000290616 0.005621731 15 1 0.005113235 0.002821389 -0.000224936 16 1 0.009763054 0.003783798 -0.007266936 ------------------------------------------------------------------- Cartesian Forces: Max 0.047053763 RMS 0.013722454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023420541 RMS 0.010033445 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17698 0.00632 0.01055 0.01792 0.01943 Eigenvalues --- 0.02102 0.03508 0.04261 0.05339 0.05621 Eigenvalues --- 0.05735 0.05821 0.06334 0.07476 0.07480 Eigenvalues --- 0.07750 0.07800 0.08095 0.08112 0.08294 Eigenvalues --- 0.08373 0.10009 0.12598 0.15583 0.15737 Eigenvalues --- 0.16171 0.17346 0.32086 0.34382 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34457 0.34598 0.38009 0.38579 0.40427 Eigenvalues --- 0.46227 0.557601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D27 D1 D2 1 0.57533 -0.57493 0.17631 -0.17631 -0.17182 D29 D25 D9 D6 D24 1 0.17182 0.16923 -0.16923 -0.16697 0.16697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05469 -0.05469 -0.01371 -0.17698 2 R2 0.00472 -0.00472 0.00000 0.00632 3 R3 0.00356 -0.00356 -0.01686 0.01055 4 R4 -0.05232 0.05232 0.00000 0.01792 5 R5 0.00016 -0.00016 0.00000 0.01943 6 R6 0.57493 -0.57493 -0.00073 0.02102 7 R7 -0.00353 0.00353 0.00000 0.03508 8 R8 -0.00254 0.00254 0.00000 0.04261 9 R9 -0.05232 0.05232 0.00605 0.05339 10 R10 -0.00254 0.00254 0.00000 0.05621 11 R11 -0.00353 0.00353 -0.00069 0.05735 12 R12 0.05469 -0.05469 0.00000 0.05821 13 R13 0.00016 -0.00016 -0.00039 0.06334 14 R14 0.00356 -0.00356 -0.00170 0.07476 15 R15 0.00473 -0.00473 0.00000 0.07480 16 R16 -0.57533 0.57533 0.00000 0.07750 17 A1 -0.02330 0.02330 0.00276 0.07800 18 A2 -0.01745 0.01745 -0.00012 0.08095 19 A3 -0.02309 0.02309 0.00000 0.08112 20 A4 0.00153 -0.00153 -0.00102 0.08294 21 A5 -0.01013 0.01013 -0.00128 0.08373 22 A6 0.00923 -0.00923 0.00000 0.10009 23 A7 -0.11302 0.11302 0.00000 0.12598 24 A8 0.02692 -0.02692 0.00000 0.15583 25 A9 0.01455 -0.01455 0.00027 0.15737 26 A10 -0.03633 0.03633 -0.00775 0.16171 27 A11 0.00059 -0.00059 0.00000 0.17346 28 A12 0.02180 -0.02180 0.00679 0.32086 29 A13 -0.11302 0.11302 -0.00249 0.34382 30 A14 0.00059 -0.00059 -0.00018 0.34435 31 A15 -0.03632 0.03632 0.00000 0.34437 32 A16 0.01455 -0.01455 0.00000 0.34437 33 A17 0.02692 -0.02692 0.00010 0.34440 34 A18 0.02180 -0.02180 0.00000 0.34441 35 A19 0.00153 -0.00153 0.00000 0.34441 36 A20 0.00923 -0.00923 -0.00029 0.34457 37 A21 -0.01013 0.01013 0.00000 0.34598 38 A22 -0.01745 0.01745 0.00937 0.38009 39 A23 -0.02330 0.02330 0.00000 0.38579 40 A24 -0.02309 0.02309 0.00000 0.40427 41 A25 0.10833 -0.10833 0.00441 0.46227 42 A26 0.04005 -0.04005 -0.04015 0.55760 43 A27 0.00651 -0.00651 0.000001000.00000 44 A28 0.10833 -0.10833 0.000001000.00000 45 A29 0.00651 -0.00651 0.000001000.00000 46 A30 0.04005 -0.04005 0.000001000.00000 47 D1 0.17631 -0.17631 0.000001000.00000 48 D2 0.17182 -0.17182 0.000001000.00000 49 D3 0.00012 -0.00012 0.000001000.00000 50 D4 -0.00437 0.00437 0.000001000.00000 51 D5 0.05801 -0.05801 0.000001000.00000 52 D6 0.16697 -0.16697 0.000001000.00000 53 D7 -0.00658 0.00658 0.000001000.00000 54 D8 0.06026 -0.06026 0.000001000.00000 55 D9 0.16923 -0.16923 0.000001000.00000 56 D10 -0.00433 0.00433 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01154 0.01154 0.000001000.00000 59 D13 -0.00111 0.00111 0.000001000.00000 60 D14 0.00111 -0.00111 0.000001000.00000 61 D15 -0.01044 0.01044 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01154 -0.01154 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01044 -0.01044 0.000001000.00000 66 D20 -0.05801 0.05801 0.000001000.00000 67 D21 -0.06027 0.06027 0.000001000.00000 68 D22 0.00658 -0.00658 0.000001000.00000 69 D23 0.00433 -0.00433 0.000001000.00000 70 D24 -0.16697 0.16697 0.000001000.00000 71 D25 -0.16923 0.16923 0.000001000.00000 72 D26 -0.00012 0.00012 0.000001000.00000 73 D27 -0.17631 0.17631 0.000001000.00000 74 D28 0.00437 -0.00437 0.000001000.00000 75 D29 -0.17182 0.17182 0.000001000.00000 76 D30 0.06649 -0.06649 0.000001000.00000 77 D31 0.06200 -0.06200 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01341 0.01341 0.000001000.00000 80 D34 -0.00526 0.00526 0.000001000.00000 81 D35 0.00525 -0.00525 0.000001000.00000 82 D36 -0.00816 0.00816 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01341 -0.01341 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00815 -0.00815 0.000001000.00000 87 D41 -0.06649 0.06649 0.000001000.00000 88 D42 -0.06200 0.06200 0.000001000.00000 RFO step: Lambda0=1.056111606D-03 Lambda=-1.52796184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06385586 RMS(Int)= 0.00234631 Iteration 2 RMS(Cart)= 0.00289196 RMS(Int)= 0.00077434 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00077430 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65791 -0.02216 0.00000 -0.01072 -0.01071 2.64720 R2 2.03075 -0.00197 0.00000 -0.00182 -0.00182 2.02893 R3 2.03539 -0.00293 0.00000 -0.00463 -0.00463 2.03076 R4 2.57432 -0.01058 0.00000 0.00553 0.00553 2.57985 R5 2.05445 -0.01425 0.00000 -0.00806 -0.00806 2.04638 R6 4.74196 0.02342 0.00000 -0.18695 -0.18701 4.55495 R7 2.03512 -0.00257 0.00000 -0.00166 -0.00166 2.03345 R8 2.04006 -0.00384 0.00000 -0.00550 -0.00550 2.03456 R9 2.57432 -0.01058 0.00000 0.00553 0.00553 2.57985 R10 2.04006 -0.00384 0.00000 -0.00550 -0.00550 2.03456 R11 2.03512 -0.00257 0.00000 -0.00166 -0.00166 2.03345 R12 2.65791 -0.02216 0.00000 -0.01072 -0.01071 2.64720 R13 2.05445 -0.01425 0.00000 -0.00806 -0.00806 2.04638 R14 2.03539 -0.00293 0.00000 -0.00463 -0.00463 2.03076 R15 2.03075 -0.00197 0.00000 -0.00182 -0.00182 2.02893 R16 4.56239 0.00511 0.00000 -0.14643 -0.14637 4.41602 A1 2.10693 -0.00137 0.00000 0.00670 0.00713 2.11406 A2 2.07260 -0.00138 0.00000 -0.00226 -0.00184 2.07076 A3 2.02882 0.00203 0.00000 0.00922 0.00766 2.03649 A4 2.11556 0.01517 0.00000 -0.02646 -0.02747 2.08810 A5 2.06673 -0.00869 0.00000 0.00759 0.00641 2.07313 A6 2.08213 -0.00807 0.00000 0.00327 0.00212 2.08425 A7 1.52120 0.01173 0.00000 0.06278 0.06426 1.58545 A8 2.11369 -0.00031 0.00000 0.00719 0.00741 2.12110 A9 2.09969 -0.00205 0.00000 -0.00767 -0.00678 2.09291 A10 1.77519 0.00067 0.00000 -0.02952 -0.03090 1.74429 A11 1.79463 -0.01758 0.00000 -0.05826 -0.05871 1.73592 A12 1.99144 0.00417 0.00000 0.00986 0.00841 1.99986 A13 1.52119 0.01173 0.00000 0.06278 0.06426 1.58545 A14 1.79463 -0.01758 0.00000 -0.05826 -0.05871 1.73592 A15 1.77519 0.00067 0.00000 -0.02952 -0.03090 1.74429 A16 2.09969 -0.00205 0.00000 -0.00767 -0.00678 2.09291 A17 2.11369 -0.00031 0.00000 0.00719 0.00741 2.12110 A18 1.99144 0.00417 0.00000 0.00986 0.00841 1.99986 A19 2.11556 0.01517 0.00000 -0.02646 -0.02747 2.08810 A20 2.08213 -0.00807 0.00000 0.00327 0.00212 2.08425 A21 2.06673 -0.00869 0.00000 0.00759 0.00641 2.07313 A22 2.07260 -0.00138 0.00000 -0.00226 -0.00184 2.07076 A23 2.10693 -0.00137 0.00000 0.00670 0.00713 2.11406 A24 2.02882 0.00203 0.00000 0.00922 0.00766 2.03649 A25 1.55655 0.01487 0.00000 0.05296 0.05478 1.61133 A26 1.70241 0.00329 0.00000 -0.04147 -0.04274 1.65967 A27 1.81934 -0.01688 0.00000 -0.04542 -0.04603 1.77331 A28 1.55655 0.01487 0.00000 0.05296 0.05478 1.61133 A29 1.81934 -0.01688 0.00000 -0.04542 -0.04603 1.77331 A30 1.70241 0.00329 0.00000 -0.04147 -0.04274 1.65967 D1 -2.93022 -0.00931 0.00000 -0.12331 -0.12272 -3.05294 D2 0.41978 0.00047 0.00000 -0.03824 -0.03805 0.38173 D3 -0.20964 -0.01076 0.00000 -0.08462 -0.08458 -0.29422 D4 3.14036 -0.00098 0.00000 0.00045 0.00009 3.14045 D5 -1.61757 0.02338 0.00000 0.10235 0.10177 -1.51580 D6 2.88591 0.01550 0.00000 0.09828 0.09753 2.98344 D7 0.18366 0.00968 0.00000 0.07098 0.07075 0.25441 D8 1.31382 0.01347 0.00000 0.01701 0.01703 1.33084 D9 -0.46589 0.00560 0.00000 0.01294 0.01279 -0.45310 D10 3.11505 -0.00022 0.00000 -0.01437 -0.01400 3.10105 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10229 -0.00069 0.00000 0.00241 0.00147 2.10376 D13 -2.11526 -0.00221 0.00000 -0.01870 -0.01832 -2.13358 D14 2.11526 0.00221 0.00000 0.01870 0.01832 2.13358 D15 -2.06563 0.00152 0.00000 0.02111 0.01979 -2.04585 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10229 0.00069 0.00000 -0.00241 -0.00147 -2.10376 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06563 -0.00152 0.00000 -0.02111 -0.01979 2.04585 D20 1.61757 -0.02338 0.00000 -0.10235 -0.10177 1.51580 D21 -1.31382 -0.01347 0.00000 -0.01701 -0.01703 -1.33084 D22 -0.18366 -0.00968 0.00000 -0.07098 -0.07075 -0.25441 D23 -3.11505 0.00022 0.00000 0.01437 0.01400 -3.10105 D24 -2.88591 -0.01550 0.00000 -0.09828 -0.09754 -2.98344 D25 0.46590 -0.00560 0.00000 -0.01294 -0.01279 0.45310 D26 0.20964 0.01076 0.00000 0.08462 0.08458 0.29422 D27 2.93022 0.00931 0.00000 0.12331 0.12272 3.05294 D28 -3.14036 0.00098 0.00000 -0.00045 -0.00009 -3.14045 D29 -0.41978 -0.00047 0.00000 0.03823 0.03805 -0.38173 D30 1.63745 -0.02194 0.00000 -0.10715 -0.10662 1.53083 D31 -1.29573 -0.01216 0.00000 -0.02208 -0.02195 -1.31768 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08598 -0.00063 0.00000 -0.00688 -0.00625 -2.09223 D34 2.10999 0.00099 0.00000 0.01190 0.01121 2.12119 D35 -2.10999 -0.00099 0.00000 -0.01189 -0.01121 -2.12119 D36 2.08722 -0.00162 0.00000 -0.01878 -0.01746 2.06977 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08598 0.00063 0.00000 0.00688 0.00625 2.09223 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08722 0.00162 0.00000 0.01878 0.01746 -2.06977 D41 -1.63746 0.02194 0.00000 0.10715 0.10662 -1.53083 D42 1.29573 0.01216 0.00000 0.02208 0.02195 1.31768 Item Value Threshold Converged? Maximum Force 0.023421 0.000450 NO RMS Force 0.010033 0.000300 NO Maximum Displacement 0.165227 0.001800 NO RMS Displacement 0.064236 0.001200 NO Predicted change in Energy=-1.847054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726897 2.732254 0.153376 2 6 0 1.350240 1.480370 0.234463 3 6 0 0.964563 0.478254 -0.608619 4 6 0 -0.780214 -0.182357 0.917571 5 6 0 -0.423504 0.808791 1.785990 6 6 0 -0.964664 2.091791 1.633015 7 1 0 1.064918 3.560105 0.747643 8 1 0 1.920134 1.238250 1.122871 9 1 0 0.459608 0.685264 2.400420 10 1 0 -1.841674 2.211707 1.023661 11 1 0 -0.764602 2.867409 2.347957 12 1 0 0.162799 2.970645 -0.729688 13 1 0 1.513677 -0.444851 -0.673791 14 1 0 0.365924 0.705374 -1.474186 15 1 0 -1.635058 -0.052243 0.276111 16 1 0 -0.500018 -1.207281 1.087627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400837 0.000000 3 C 2.391157 1.365199 0.000000 4 C 3.369026 2.787496 2.410376 0.000000 5 C 2.772826 2.450393 2.787496 1.365199 0.000000 6 C 2.336857 2.772826 3.369026 2.391157 1.400837 7 H 1.073662 2.161033 3.368579 4.176053 3.295952 8 H 2.143777 1.082899 2.118671 3.058129 2.473217 9 H 3.051363 2.473214 3.058128 2.118671 1.082899 10 H 2.761507 3.368382 3.680239 2.620972 2.135538 11 H 2.656882 3.295951 4.176052 3.368579 2.161033 12 H 1.074634 2.135538 2.620972 3.680239 3.368382 13 H 3.375977 2.134973 1.076056 2.804153 3.372656 14 H 2.624405 2.118720 1.076642 2.796820 3.355986 15 H 3.653399 3.355986 2.796820 1.076642 2.118721 16 H 4.230612 3.372656 2.804153 1.076056 2.134973 6 7 8 9 10 6 C 0.000000 7 H 2.656884 0.000000 8 H 3.051366 2.502639 0.000000 9 H 2.143777 3.370873 2.017686 0.000000 10 H 1.074634 3.215998 3.886985 3.085675 0.000000 11 H 1.073662 2.527445 3.370875 2.502639 1.828603 12 H 2.761507 1.828603 3.085675 3.886983 2.769139 13 H 4.230612 4.273352 2.495202 3.440783 4.604022 14 H 3.653398 3.684374 3.073147 3.875790 3.658110 15 H 2.624405 4.534455 3.875793 3.073147 2.393113 16 H 3.375977 5.029173 3.440785 2.495202 3.673364 11 12 13 14 15 11 H 0.000000 12 H 3.215996 0.000000 13 H 5.029173 3.673365 0.000000 14 H 4.534453 2.393113 1.811349 0.000000 15 H 3.684374 3.658111 3.312248 2.764318 0.000000 16 H 4.273352 4.604022 2.781880 3.312248 1.811349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168429 1.202104 -0.207290 2 6 0 1.225196 -0.014259 0.485229 3 6 0 1.205188 -1.188769 -0.210396 4 6 0 -1.205188 -1.188768 -0.210395 5 6 0 -1.225196 -0.014258 0.485230 6 6 0 -1.168429 1.202104 -0.207290 7 1 0 1.263724 2.139156 0.308076 8 1 0 1.008845 -0.020728 1.546276 9 1 0 -1.008842 -0.020727 1.546276 10 1 0 -1.384570 1.206171 -1.259956 11 1 0 -1.263722 2.139156 0.308076 12 1 0 1.384569 1.206171 -1.259956 13 1 0 1.390940 -2.132155 0.272735 14 1 0 1.382158 -1.186908 -1.272392 15 1 0 -1.382160 -1.186908 -1.272392 16 1 0 -1.390940 -2.132155 0.272736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5073899 3.6125225 2.3693520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 227.3354264698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.568147384 A.U. after 12 cycles Convg = 0.7549D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004112355 -0.018782906 0.022389712 2 6 0.007447765 0.022910736 -0.033019085 3 6 0.010445265 -0.002917147 0.002224854 4 6 0.002696058 -0.005851227 0.009003392 5 6 -0.039714795 0.005053966 0.008234744 6 6 0.028173695 -0.006558582 -0.005851459 7 1 0.000107235 -0.001211575 -0.000791298 8 1 0.006012551 0.005280589 -0.013724196 9 1 -0.014964062 -0.002661687 0.004624471 10 1 0.001396322 0.001295666 0.000245585 11 1 -0.000249833 -0.001346781 -0.000478965 12 1 -0.000355965 0.000632212 0.001778330 13 1 -0.005511326 -0.001287473 0.006703416 14 1 -0.001014820 0.000304592 0.003050825 15 1 0.002724368 0.001720374 -0.000219905 16 1 0.006919896 0.003419245 -0.004170422 ------------------------------------------------------------------- Cartesian Forces: Max 0.039714795 RMS 0.011198556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018358521 RMS 0.007702813 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20108 0.00620 0.01337 0.01736 0.01985 Eigenvalues --- 0.02197 0.03732 0.04435 0.05637 0.05769 Eigenvalues --- 0.05785 0.06005 0.06689 0.07293 0.07595 Eigenvalues --- 0.07615 0.07851 0.07921 0.08070 0.08521 Eigenvalues --- 0.08735 0.09590 0.13238 0.15207 0.15420 Eigenvalues --- 0.16286 0.17550 0.32164 0.34409 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34470 0.34598 0.38061 0.38510 0.40327 Eigenvalues --- 0.47262 0.564331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D25 1 0.61454 -0.53005 -0.17297 0.17297 0.15844 D9 D2 D29 D27 D1 1 -0.15844 -0.14510 0.14510 0.12837 -0.12837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05454 -0.11354 -0.00392 -0.20108 2 R2 0.00438 0.00527 0.00000 0.00620 3 R3 0.00328 0.00590 -0.02602 0.01337 4 R4 -0.05344 0.11273 0.00000 0.01736 5 R5 0.00013 -0.02116 0.00000 0.01985 6 R6 0.57658 -0.53005 -0.00563 0.02197 7 R7 -0.00383 0.00929 0.00000 0.03732 8 R8 -0.00276 0.00745 0.00000 0.04435 9 R9 -0.05344 0.11273 0.00186 0.05637 10 R10 -0.00276 0.00745 0.01073 0.05769 11 R11 -0.00383 0.00929 0.00000 0.05785 12 R12 0.05454 -0.11354 0.00000 0.06005 13 R13 0.00013 -0.02116 -0.00127 0.06689 14 R14 0.00328 0.00590 -0.00228 0.07293 15 R15 0.00438 0.00527 0.00000 0.07595 16 R16 -0.57410 0.61454 0.00000 0.07615 17 A1 -0.02223 0.01709 0.00300 0.07851 18 A2 -0.01526 0.01868 0.00000 0.07921 19 A3 -0.02023 0.00993 -0.00014 0.08070 20 A4 0.00096 0.06883 -0.00048 0.08521 21 A5 -0.01023 -0.03889 0.00171 0.08735 22 A6 0.00982 -0.02439 0.00000 0.09590 23 A7 -0.11098 0.10814 0.00000 0.13238 24 A8 0.02748 -0.01940 0.00000 0.15207 25 A9 0.01235 -0.01966 -0.00183 0.15420 26 A10 -0.03551 0.04018 -0.01007 0.16286 27 A11 -0.00206 -0.00420 0.00000 0.17550 28 A12 0.01991 -0.01897 0.01346 0.32164 29 A13 -0.11098 0.10814 -0.00265 0.34409 30 A14 -0.00206 -0.00420 -0.00016 0.34437 31 A15 -0.03551 0.04018 0.00000 0.34437 32 A16 0.01235 -0.01966 0.00001 0.34437 33 A17 0.02748 -0.01940 0.00000 0.34441 34 A18 0.01991 -0.01897 0.00000 0.34441 35 A19 0.00096 0.06883 0.00011 0.34441 36 A20 0.00982 -0.02439 -0.00163 0.34470 37 A21 -0.01023 -0.03889 0.00000 0.34598 38 A22 -0.01526 0.01868 0.01463 0.38061 39 A23 -0.02223 0.01709 0.00000 0.38510 40 A24 -0.02023 0.00993 0.00000 0.40327 41 A25 0.10815 -0.10854 0.00545 0.47262 42 A26 0.03843 0.00277 -0.06181 0.56433 43 A27 0.00636 -0.01509 0.000001000.00000 44 A28 0.10815 -0.10854 0.000001000.00000 45 A29 0.00636 -0.01509 0.000001000.00000 46 A30 0.03843 0.00277 0.000001000.00000 47 D1 0.17496 -0.12837 0.000001000.00000 48 D2 0.17121 -0.14510 0.000001000.00000 49 D3 -0.00064 0.00939 0.000001000.00000 50 D4 -0.00440 -0.00734 0.000001000.00000 51 D5 0.06124 -0.06010 0.000001000.00000 52 D6 0.16919 -0.17297 0.000001000.00000 53 D7 -0.00501 -0.00376 0.000001000.00000 54 D8 0.06163 -0.04557 0.000001000.00000 55 D9 0.16958 -0.15844 0.000001000.00000 56 D10 -0.00462 0.01077 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01007 0.00131 0.000001000.00000 59 D13 0.00045 -0.00869 0.000001000.00000 60 D14 -0.00045 0.00869 0.000001000.00000 61 D15 -0.01052 0.01000 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01007 -0.00131 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01052 -0.01000 0.000001000.00000 66 D20 -0.06124 0.06010 0.000001000.00000 67 D21 -0.06163 0.04557 0.000001000.00000 68 D22 0.00501 0.00376 0.000001000.00000 69 D23 0.00462 -0.01077 0.000001000.00000 70 D24 -0.16919 0.17297 0.000001000.00000 71 D25 -0.16958 0.15844 0.000001000.00000 72 D26 0.00064 -0.00939 0.000001000.00000 73 D27 -0.17496 0.12837 0.000001000.00000 74 D28 0.00440 0.00734 0.000001000.00000 75 D29 -0.17121 0.14510 0.000001000.00000 76 D30 0.06606 -0.06699 0.000001000.00000 77 D31 0.06231 -0.08372 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01340 0.01140 0.000001000.00000 80 D34 -0.00450 0.00348 0.000001000.00000 81 D35 0.00450 -0.00348 0.000001000.00000 82 D36 -0.00889 0.00792 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01340 -0.01140 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00889 -0.00792 0.000001000.00000 87 D41 -0.06606 0.06699 0.000001000.00000 88 D42 -0.06231 0.08372 0.000001000.00000 RFO step: Lambda0=7.626607397D-05 Lambda=-2.71028478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.06185383 RMS(Int)= 0.00189120 Iteration 2 RMS(Cart)= 0.00283961 RMS(Int)= 0.00047674 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00047672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64720 -0.01659 0.00000 -0.01468 -0.01467 2.63253 R2 2.02893 -0.00134 0.00000 -0.00244 -0.00244 2.02649 R3 2.03076 -0.00113 0.00000 -0.00142 -0.00142 2.02934 R4 2.57985 -0.00542 0.00000 0.00737 0.00736 2.58721 R5 2.04638 -0.00928 0.00000 -0.00564 -0.00564 2.04075 R6 4.55495 0.01498 0.00000 -0.19011 -0.19027 4.36468 R7 2.03345 -0.00211 0.00000 -0.00377 -0.00377 2.02968 R8 2.03456 -0.00182 0.00000 -0.00248 -0.00248 2.03208 R9 2.57985 -0.00542 0.00000 0.00737 0.00736 2.58721 R10 2.03456 -0.00182 0.00000 -0.00248 -0.00248 2.03208 R11 2.03345 -0.00211 0.00000 -0.00377 -0.00377 2.02968 R12 2.64720 -0.01659 0.00000 -0.01468 -0.01467 2.63253 R13 2.04638 -0.00928 0.00000 -0.00564 -0.00564 2.04075 R14 2.03076 -0.00113 0.00000 -0.00142 -0.00142 2.02934 R15 2.02893 -0.00134 0.00000 -0.00244 -0.00244 2.02649 R16 4.41602 0.00301 0.00000 -0.14970 -0.14954 4.26648 A1 2.11406 -0.00139 0.00000 -0.00082 -0.00115 2.11292 A2 2.07076 -0.00027 0.00000 0.00016 0.00105 2.07180 A3 2.03649 0.00053 0.00000 0.00070 0.00014 2.03663 A4 2.08810 0.01430 0.00000 -0.00111 -0.00182 2.08627 A5 2.07313 -0.00843 0.00000 -0.00915 -0.00980 2.06333 A6 2.08425 -0.00740 0.00000 -0.00694 -0.00760 2.07666 A7 1.58545 0.00876 0.00000 0.06536 0.06489 1.65034 A8 2.12110 -0.00065 0.00000 0.00126 0.00127 2.12237 A9 2.09291 -0.00099 0.00000 -0.00540 -0.00416 2.08875 A10 1.74429 0.00141 0.00000 -0.01748 -0.01761 1.72668 A11 1.73592 -0.01349 0.00000 -0.06348 -0.06346 1.67246 A12 1.99986 0.00268 0.00000 0.00876 0.00756 2.00741 A13 1.58545 0.00876 0.00000 0.06536 0.06489 1.65034 A14 1.73592 -0.01349 0.00000 -0.06348 -0.06346 1.67246 A15 1.74429 0.00141 0.00000 -0.01748 -0.01761 1.72668 A16 2.09291 -0.00099 0.00000 -0.00540 -0.00416 2.08875 A17 2.12110 -0.00065 0.00000 0.00126 0.00127 2.12237 A18 1.99986 0.00268 0.00000 0.00876 0.00756 2.00741 A19 2.08810 0.01430 0.00000 -0.00111 -0.00182 2.08627 A20 2.08425 -0.00740 0.00000 -0.00694 -0.00760 2.07666 A21 2.07313 -0.00843 0.00000 -0.00915 -0.00980 2.06333 A22 2.07076 -0.00027 0.00000 0.00016 0.00105 2.07180 A23 2.11406 -0.00139 0.00000 -0.00082 -0.00115 2.11292 A24 2.03649 0.00053 0.00000 0.00070 0.00014 2.03663 A25 1.61133 0.01103 0.00000 0.05637 0.05636 1.66769 A26 1.65967 0.00466 0.00000 -0.00477 -0.00494 1.65473 A27 1.77331 -0.01309 0.00000 -0.05340 -0.05351 1.71979 A28 1.61133 0.01103 0.00000 0.05637 0.05636 1.66769 A29 1.77331 -0.01309 0.00000 -0.05340 -0.05351 1.71979 A30 1.65967 0.00466 0.00000 -0.00477 -0.00494 1.65473 D1 -3.05294 -0.00522 0.00000 -0.07851 -0.07850 -3.13144 D2 0.38173 0.00185 0.00000 -0.01216 -0.01218 0.36955 D3 -0.29422 -0.00848 0.00000 -0.07824 -0.07832 -0.37253 D4 3.14045 -0.00140 0.00000 -0.01190 -0.01200 3.12845 D5 -1.51580 0.01836 0.00000 0.10216 0.10236 -1.41344 D6 2.98344 0.01126 0.00000 0.08140 0.08147 3.06491 D7 0.25441 0.00773 0.00000 0.06630 0.06628 0.32069 D8 1.33084 0.01109 0.00000 0.03502 0.03518 1.36602 D9 -0.45310 0.00400 0.00000 0.01427 0.01428 -0.43882 D10 3.10105 0.00046 0.00000 -0.00083 -0.00090 3.10015 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10376 -0.00080 0.00000 0.00038 -0.00081 2.10295 D13 -2.13358 -0.00141 0.00000 -0.01320 -0.01322 -2.14679 D14 2.13358 0.00141 0.00000 0.01320 0.01322 2.14680 D15 -2.04585 0.00061 0.00000 0.01358 0.01240 -2.03344 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10376 0.00080 0.00000 -0.00038 0.00081 -2.10295 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04585 -0.00061 0.00000 -0.01358 -0.01240 2.03344 D20 1.51580 -0.01836 0.00000 -0.10216 -0.10236 1.41344 D21 -1.33084 -0.01109 0.00000 -0.03502 -0.03518 -1.36602 D22 -0.25441 -0.00773 0.00000 -0.06630 -0.06628 -0.32070 D23 -3.10105 -0.00046 0.00000 0.00083 0.00090 -3.10015 D24 -2.98344 -0.01126 0.00000 -0.08140 -0.08147 -3.06491 D25 0.45310 -0.00400 0.00000 -0.01427 -0.01428 0.43882 D26 0.29422 0.00848 0.00000 0.07824 0.07832 0.37253 D27 3.05294 0.00522 0.00000 0.07851 0.07849 3.13144 D28 -3.14045 0.00140 0.00000 0.01190 0.01200 -3.12846 D29 -0.38173 -0.00185 0.00000 0.01216 0.01218 -0.36955 D30 1.53083 -0.01730 0.00000 -0.10744 -0.10740 1.42343 D31 -1.31768 -0.01022 0.00000 -0.04109 -0.04108 -1.35877 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09223 -0.00043 0.00000 -0.00603 -0.00514 -2.09737 D34 2.12119 0.00050 0.00000 0.00598 0.00631 2.12750 D35 -2.12119 -0.00050 0.00000 -0.00598 -0.00631 -2.12750 D36 2.06977 -0.00093 0.00000 -0.01201 -0.01145 2.05832 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09223 0.00043 0.00000 0.00603 0.00514 2.09737 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06977 0.00093 0.00000 0.01201 0.01145 -2.05831 D41 -1.53083 0.01730 0.00000 0.10744 0.10740 -1.42343 D42 1.31768 0.01022 0.00000 0.04109 0.04108 1.35876 Item Value Threshold Converged? Maximum Force 0.018359 0.000450 NO RMS Force 0.007703 0.000300 NO Maximum Displacement 0.166601 0.001800 NO RMS Displacement 0.061754 0.001200 NO Predicted change in Energy=-1.428485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702679 2.716253 0.181252 2 6 0 1.374249 1.496032 0.207982 3 6 0 0.930254 0.464029 -0.574488 4 6 0 -0.741638 -0.168986 0.887949 5 6 0 -0.455144 0.803384 1.808186 6 6 0 -0.931600 2.097479 1.610786 7 1 0 1.034739 3.543732 0.777065 8 1 0 1.997608 1.274819 1.061625 9 1 0 0.385241 0.664342 2.471992 10 1 0 -1.774698 2.243327 0.961834 11 1 0 -0.729689 2.875681 2.320441 12 1 0 0.090367 2.949482 -0.669572 13 1 0 1.462163 -0.467244 -0.632853 14 1 0 0.277763 0.667826 -1.404584 15 1 0 -1.552131 -0.025014 0.196058 16 1 0 -0.451136 -1.191662 1.040747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393076 0.000000 3 C 2.386513 1.369095 0.000000 4 C 3.303041 2.776980 2.309687 0.000000 5 C 2.765237 2.527269 2.776981 1.369095 0.000000 6 C 2.257724 2.765237 3.303041 2.386513 1.393076 7 H 1.072370 2.152254 3.364845 4.117292 3.285189 8 H 2.128293 1.079916 2.115063 3.101324 2.606837 9 H 3.091698 2.606835 3.101323 2.115063 1.079916 10 H 2.640144 3.323042 3.583706 2.625248 2.128608 11 H 2.579384 3.285189 4.117291 3.364845 2.152254 12 H 1.073883 2.128608 2.625248 3.583706 3.323042 13 H 3.372572 2.137566 1.074060 2.694167 3.353988 14 H 2.625164 2.118627 1.075332 2.644833 3.298094 15 H 3.549497 3.298094 2.644833 1.075332 2.118627 16 H 4.164351 3.353987 2.694167 1.074060 2.137566 6 7 8 9 10 6 C 0.000000 7 H 2.579385 0.000000 8 H 3.091700 2.481141 0.000000 9 H 2.128293 3.403750 2.227453 0.000000 10 H 1.073883 3.101311 3.895929 3.072313 0.000000 11 H 1.072370 2.437521 3.403752 2.481141 1.826945 12 H 2.640144 1.826945 3.072313 3.895927 2.576550 13 H 4.164352 4.272995 2.488522 3.475675 4.513035 14 H 3.549497 3.688284 3.067328 3.878068 3.506384 15 H 2.625164 4.445831 3.878069 3.067328 2.404437 16 H 3.372571 4.970041 3.475675 2.488522 3.682009 11 12 13 14 15 11 H 0.000000 12 H 3.101309 0.000000 13 H 4.970042 3.682009 0.000000 14 H 4.445829 2.404437 1.812941 0.000000 15 H 3.688285 3.506386 3.157314 2.527963 0.000000 16 H 4.272995 4.513036 2.643186 3.157314 1.812941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128861 1.197027 -0.205916 2 6 0 1.263635 -0.008314 0.479394 3 6 0 1.154844 -1.189345 -0.204529 4 6 0 -1.154843 -1.189346 -0.204529 5 6 0 -1.263635 -0.008315 0.479395 6 6 0 -1.128862 1.197026 -0.205916 7 1 0 1.218760 2.136285 0.303680 8 1 0 1.113728 -0.007209 1.548854 9 1 0 -1.113725 -0.007209 1.548854 10 1 0 -1.288275 1.207207 -1.267852 11 1 0 -1.218761 2.136285 0.303679 12 1 0 1.288274 1.207208 -1.267852 13 1 0 1.321594 -2.135382 0.275900 14 1 0 1.263981 -1.197097 -1.274280 15 1 0 -1.263981 -1.197099 -1.274279 16 1 0 -1.321592 -2.135383 0.275901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5214968 3.7239236 2.4174981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.7433455140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.582786914 A.U. after 12 cycles Convg = 0.6835D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003495418 -0.013599261 0.018234449 2 6 0.001313398 0.015706556 -0.024555389 3 6 0.006137910 -0.003531456 0.004095981 4 6 0.004861536 -0.004014793 0.005212559 5 6 -0.028803859 0.004303537 0.001788618 6 6 0.022278369 -0.003840697 -0.004310305 7 1 0.001722664 0.000364989 -0.001944128 8 1 0.005520465 0.003304395 -0.009837768 9 1 -0.010593803 -0.002796875 0.004257700 10 1 0.000041728 0.001466877 0.000727586 11 1 -0.002009565 -0.001048119 0.001320524 12 1 0.000082900 0.001482462 0.000691566 13 1 -0.002370879 -0.000680839 0.004279550 14 1 0.000427040 0.000488765 0.000867516 15 1 0.000580790 0.000547009 0.000733030 16 1 0.004306725 0.001847450 -0.001561488 ------------------------------------------------------------------- Cartesian Forces: Max 0.028803859 RMS 0.008219074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013456427 RMS 0.005376651 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20110 0.00611 0.01651 0.01655 0.02018 Eigenvalues --- 0.02457 0.03897 0.04718 0.05486 0.05836 Eigenvalues --- 0.06118 0.06141 0.06731 0.07149 0.07332 Eigenvalues --- 0.07798 0.07883 0.07894 0.08007 0.08824 Eigenvalues --- 0.09010 0.09123 0.13969 0.14904 0.15085 Eigenvalues --- 0.16229 0.17962 0.31912 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34471 0.34598 0.37865 0.38443 0.40306 Eigenvalues --- 0.47161 0.551831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D25 1 0.62174 -0.52608 -0.17283 0.17283 0.15814 D9 D2 D29 D27 D1 1 -0.15814 -0.14375 0.14375 0.12638 -0.12638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05436 -0.11351 -0.00269 -0.20110 2 R2 0.00420 0.00537 0.00000 0.00611 3 R3 0.00311 0.00596 -0.01955 0.01651 4 R4 -0.05395 0.11263 0.00000 0.01655 5 R5 0.00007 -0.02121 0.00000 0.02018 6 R6 0.57777 -0.52608 -0.01203 0.02457 7 R7 -0.00398 0.00939 0.00000 0.03897 8 R8 -0.00291 0.00751 0.00000 0.04718 9 R9 -0.05395 0.11263 -0.00021 0.05486 10 R10 -0.00291 0.00751 0.00000 0.05836 11 R11 -0.00398 0.00939 -0.00834 0.06118 12 R12 0.05436 -0.11351 0.00000 0.06141 13 R13 0.00007 -0.02121 -0.00206 0.06731 14 R14 0.00311 0.00596 0.00022 0.07149 15 R15 0.00420 0.00537 0.00000 0.07332 16 R16 -0.57587 0.62174 0.00000 0.07798 17 A1 -0.02493 0.01852 0.00000 0.07883 18 A2 -0.01373 0.01759 -0.00090 0.07894 19 A3 -0.01887 0.00973 0.00013 0.08007 20 A4 0.00028 0.06957 -0.00057 0.08824 21 A5 -0.00964 -0.03841 0.00098 0.09010 22 A6 0.00964 -0.02371 0.00000 0.09123 23 A7 -0.10965 0.10110 0.00000 0.13969 24 A8 0.02954 -0.02009 0.00000 0.14904 25 A9 0.01018 -0.01778 -0.00102 0.15085 26 A10 -0.03648 0.04402 -0.00798 0.16229 27 A11 -0.00281 -0.00185 0.00000 0.17962 28 A12 0.01826 -0.01800 0.01257 0.31912 29 A13 -0.10965 0.10110 -0.00069 0.34413 30 A14 -0.00281 -0.00185 -0.00018 0.34436 31 A15 -0.03648 0.04402 0.00000 0.34437 32 A16 0.01018 -0.01778 0.00001 0.34437 33 A17 0.02954 -0.02009 0.00000 0.34441 34 A18 0.01826 -0.01800 0.00000 0.34441 35 A19 0.00028 0.06957 0.00021 0.34441 36 A20 0.00964 -0.02371 -0.00056 0.34471 37 A21 -0.00964 -0.03841 0.00000 0.34598 38 A22 -0.01373 0.01759 -0.01161 0.37865 39 A23 -0.02493 0.01852 0.00000 0.38443 40 A24 -0.01887 0.00973 0.00000 0.40306 41 A25 0.10858 -0.11192 0.00438 0.47161 42 A26 0.03866 0.00391 -0.03945 0.55183 43 A27 0.00485 -0.01289 0.000001000.00000 44 A28 0.10858 -0.11192 0.000001000.00000 45 A29 0.00485 -0.01289 0.000001000.00000 46 A30 0.03866 0.00391 0.000001000.00000 47 D1 0.17260 -0.12638 0.000001000.00000 48 D2 0.16976 -0.14375 0.000001000.00000 49 D3 -0.00217 0.01177 0.000001000.00000 50 D4 -0.00501 -0.00561 0.000001000.00000 51 D5 0.06192 -0.05890 0.000001000.00000 52 D6 0.17024 -0.17283 0.000001000.00000 53 D7 -0.00435 -0.00444 0.000001000.00000 54 D8 0.06079 -0.04421 0.000001000.00000 55 D9 0.16911 -0.15814 0.000001000.00000 56 D10 -0.00547 0.01025 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00820 -0.00164 0.000001000.00000 59 D13 0.00295 -0.01214 0.000001000.00000 60 D14 -0.00295 0.01214 0.000001000.00000 61 D15 -0.01116 0.01050 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00820 0.00164 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01115 -0.01050 0.000001000.00000 66 D20 -0.06192 0.05890 0.000001000.00000 67 D21 -0.06080 0.04421 0.000001000.00000 68 D22 0.00435 0.00444 0.000001000.00000 69 D23 0.00547 -0.01025 0.000001000.00000 70 D24 -0.17023 0.17283 0.000001000.00000 71 D25 -0.16911 0.15814 0.000001000.00000 72 D26 0.00217 -0.01177 0.000001000.00000 73 D27 -0.17260 0.12638 0.000001000.00000 74 D28 0.00501 0.00561 0.000001000.00000 75 D29 -0.16976 0.14375 0.000001000.00000 76 D30 0.06380 -0.06462 0.000001000.00000 77 D31 0.06096 -0.08200 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01181 0.01020 0.000001000.00000 80 D34 -0.00158 0.00163 0.000001000.00000 81 D35 0.00158 -0.00163 0.000001000.00000 82 D36 -0.01023 0.00857 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01180 -0.01020 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01022 -0.00857 0.000001000.00000 87 D41 -0.06379 0.06462 0.000001000.00000 88 D42 -0.06096 0.08199 0.000001000.00000 RFO step: Lambda0=3.592359046D-05 Lambda=-1.89690825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.06230457 RMS(Int)= 0.00218657 Iteration 2 RMS(Cart)= 0.00324466 RMS(Int)= 0.00053344 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00053342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00953 0.00000 -0.00862 -0.00860 2.62393 R2 2.02649 -0.00027 0.00000 0.00004 0.00004 2.02653 R3 2.02934 -0.00027 0.00000 0.00053 0.00053 2.02987 R4 2.58721 -0.00304 0.00000 0.00780 0.00777 2.59499 R5 2.04075 -0.00527 0.00000 -0.00090 -0.00090 2.03985 R6 4.36468 0.01003 0.00000 -0.19468 -0.19483 4.16984 R7 2.02968 -0.00082 0.00000 -0.00145 -0.00145 2.02822 R8 2.03208 -0.00084 0.00000 -0.00098 -0.00098 2.03110 R9 2.58721 -0.00304 0.00000 0.00780 0.00777 2.59499 R10 2.03208 -0.00084 0.00000 -0.00098 -0.00098 2.03110 R11 2.02968 -0.00082 0.00000 -0.00145 -0.00145 2.02822 R12 2.63253 -0.00953 0.00000 -0.00862 -0.00860 2.62393 R13 2.04075 -0.00527 0.00000 -0.00090 -0.00090 2.03985 R14 2.02934 -0.00027 0.00000 0.00053 0.00053 2.02987 R15 2.02649 -0.00027 0.00000 0.00004 0.00004 2.02653 R16 4.26648 0.00287 0.00000 -0.14542 -0.14527 4.12121 A1 2.11292 -0.00144 0.00000 -0.00545 -0.00691 2.10600 A2 2.07180 0.00031 0.00000 0.00205 0.00291 2.07472 A3 2.03663 -0.00023 0.00000 -0.00805 -0.00792 2.02871 A4 2.08627 0.00984 0.00000 0.00084 0.00022 2.08650 A5 2.06333 -0.00555 0.00000 -0.00645 -0.00672 2.05661 A6 2.07666 -0.00543 0.00000 -0.00938 -0.00958 2.06707 A7 1.65034 0.00572 0.00000 0.06778 0.06671 1.71705 A8 2.12237 -0.00086 0.00000 -0.00445 -0.00504 2.11733 A9 2.08875 -0.00046 0.00000 -0.00641 -0.00533 2.08342 A10 1.72668 0.00225 0.00000 -0.00121 -0.00088 1.72580 A11 1.67246 -0.00894 0.00000 -0.05461 -0.05427 1.61820 A12 2.00741 0.00151 0.00000 0.00472 0.00422 2.01163 A13 1.65034 0.00572 0.00000 0.06778 0.06671 1.71705 A14 1.67246 -0.00894 0.00000 -0.05461 -0.05427 1.61820 A15 1.72668 0.00225 0.00000 -0.00121 -0.00088 1.72580 A16 2.08875 -0.00046 0.00000 -0.00641 -0.00533 2.08342 A17 2.12237 -0.00086 0.00000 -0.00445 -0.00504 2.11733 A18 2.00741 0.00151 0.00000 0.00472 0.00422 2.01163 A19 2.08627 0.00984 0.00000 0.00084 0.00022 2.08650 A20 2.07666 -0.00543 0.00000 -0.00938 -0.00958 2.06707 A21 2.06333 -0.00555 0.00000 -0.00645 -0.00672 2.05661 A22 2.07180 0.00031 0.00000 0.00205 0.00291 2.07472 A23 2.11292 -0.00144 0.00000 -0.00545 -0.00691 2.10600 A24 2.03663 -0.00023 0.00000 -0.00805 -0.00792 2.02871 A25 1.66769 0.00725 0.00000 0.05787 0.05711 1.72480 A26 1.65473 0.00514 0.00000 0.02466 0.02486 1.67958 A27 1.71979 -0.00910 0.00000 -0.05412 -0.05393 1.66586 A28 1.66769 0.00725 0.00000 0.05787 0.05711 1.72480 A29 1.71979 -0.00910 0.00000 -0.05412 -0.05393 1.66586 A30 1.65473 0.00514 0.00000 0.02466 0.02486 1.67958 D1 -3.13144 -0.00236 0.00000 -0.04869 -0.04903 3.10272 D2 0.36955 0.00224 0.00000 -0.00121 -0.00133 0.36822 D3 -0.37253 -0.00644 0.00000 -0.08437 -0.08449 -0.45702 D4 3.12845 -0.00184 0.00000 -0.03688 -0.03679 3.09167 D5 -1.41344 0.01346 0.00000 0.10712 0.10746 -1.30598 D6 3.06491 0.00724 0.00000 0.06543 0.06575 3.13066 D7 0.32069 0.00634 0.00000 0.08246 0.08243 0.40313 D8 1.36602 0.00882 0.00000 0.05989 0.06008 1.42610 D9 -0.43882 0.00261 0.00000 0.01821 0.01837 -0.42044 D10 3.10015 0.00171 0.00000 0.03524 0.03506 3.13521 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10295 -0.00089 0.00000 -0.00365 -0.00473 2.09822 D13 -2.14679 -0.00092 0.00000 -0.01138 -0.01204 -2.15883 D14 2.14680 0.00092 0.00000 0.01138 0.01204 2.15883 D15 -2.03344 0.00003 0.00000 0.00774 0.00731 -2.02614 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10295 0.00089 0.00000 0.00365 0.00473 -2.09822 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03344 -0.00003 0.00000 -0.00774 -0.00731 2.02614 D20 1.41344 -0.01346 0.00000 -0.10712 -0.10746 1.30598 D21 -1.36602 -0.00882 0.00000 -0.05990 -0.06008 -1.42610 D22 -0.32070 -0.00634 0.00000 -0.08246 -0.08243 -0.40313 D23 -3.10015 -0.00171 0.00000 -0.03524 -0.03506 -3.13521 D24 -3.06491 -0.00724 0.00000 -0.06543 -0.06575 -3.13066 D25 0.43882 -0.00261 0.00000 -0.01821 -0.01838 0.42044 D26 0.37253 0.00644 0.00000 0.08437 0.08449 0.45702 D27 3.13144 0.00236 0.00000 0.04869 0.04903 -3.10272 D28 -3.12846 0.00184 0.00000 0.03688 0.03679 -3.09167 D29 -0.36955 -0.00224 0.00000 0.00121 0.00133 -0.36822 D30 1.42343 -0.01271 0.00000 -0.11301 -0.11310 1.31033 D31 -1.35877 -0.00810 0.00000 -0.06552 -0.06540 -1.42416 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09737 -0.00017 0.00000 -0.00462 -0.00358 -2.10095 D34 2.12750 0.00055 0.00000 0.00781 0.00916 2.13667 D35 -2.12750 -0.00055 0.00000 -0.00781 -0.00916 -2.13667 D36 2.05832 -0.00073 0.00000 -0.01243 -0.01274 2.04557 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09737 0.00017 0.00000 0.00462 0.00358 2.10095 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05831 0.00073 0.00000 0.01243 0.01274 -2.04557 D41 -1.42343 0.01271 0.00000 0.11301 0.11310 -1.31033 D42 1.35876 0.00810 0.00000 0.06552 0.06540 1.42416 Item Value Threshold Converged? Maximum Force 0.013456 0.000450 NO RMS Force 0.005377 0.000300 NO Maximum Displacement 0.187027 0.001800 NO RMS Displacement 0.062052 0.001200 NO Predicted change in Energy=-1.057629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679021 2.702993 0.209171 2 6 0 1.392015 1.512073 0.172402 3 6 0 0.896045 0.447561 -0.539307 4 6 0 -0.701215 -0.157197 0.857847 5 6 0 -0.494975 0.797617 1.822987 6 6 0 -0.899612 2.105287 1.590030 7 1 0 1.031674 3.533941 0.788124 8 1 0 2.085674 1.314908 0.975616 9 1 0 0.286271 0.633615 2.549587 10 1 0 -1.707406 2.284023 0.904943 11 1 0 -0.715520 2.872415 2.316425 12 1 0 0.018844 2.937621 -0.605039 13 1 0 1.428381 -0.482739 -0.595098 14 1 0 0.199792 0.626180 -1.338401 15 1 0 -1.471200 -0.006496 0.123248 16 1 0 -0.408759 -1.178321 1.011884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.386271 1.373208 0.000000 4 C 3.241376 2.763677 2.206585 0.000000 5 C 2.759189 2.606839 2.763677 1.373208 0.000000 6 C 2.180849 2.759189 3.241376 2.386271 1.388525 7 H 1.072392 2.144040 3.362470 4.078267 3.299858 8 H 2.119644 1.079440 2.112462 3.153999 2.765027 9 H 3.148670 2.765026 3.153999 2.112462 1.079440 10 H 2.520846 3.277031 3.498059 2.640871 2.126546 11 H 2.532581 3.299858 4.078267 3.362470 2.144040 12 H 1.074161 2.126546 2.640871 3.498059 3.277031 13 H 3.370056 2.137675 1.073290 2.598501 3.344510 14 H 2.633968 2.118661 1.074814 2.499800 3.241368 15 H 3.460081 3.241368 2.499800 1.074814 2.118662 16 H 4.110013 3.344509 2.598500 1.073290 2.137675 6 7 8 9 10 6 C 0.000000 7 H 2.532581 0.000000 8 H 3.148672 2.463773 0.000000 9 H 2.119644 3.474229 2.485839 0.000000 10 H 1.074161 3.013054 3.915563 3.066505 0.000000 11 H 1.072392 2.413712 3.474231 2.463773 1.822724 12 H 2.520846 1.822724 3.066505 3.915562 2.384780 13 H 4.110014 4.266661 2.476027 3.526996 4.442776 14 H 3.460080 3.697189 3.063588 3.888957 3.379119 15 H 2.633969 4.386471 3.888957 3.063588 2.431732 16 H 3.370055 4.932578 3.526996 2.476027 3.699426 11 12 13 14 15 11 H 0.000000 12 H 3.013053 0.000000 13 H 4.932579 3.699426 0.000000 14 H 4.386470 2.431732 1.814285 0.000000 15 H 3.697189 3.379120 3.024962 2.308443 0.000000 16 H 4.266661 4.442776 2.537973 3.024962 1.814285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090424 1.195175 -0.200167 2 6 0 1.303420 -0.004996 0.464831 3 6 0 1.103293 -1.191060 -0.197666 4 6 0 -1.103292 -1.191061 -0.197666 5 6 0 -1.303420 -0.004997 0.464831 6 6 0 -1.090425 1.195174 -0.200168 7 1 0 1.206855 2.131260 0.309944 8 1 0 1.242920 -0.001698 1.542569 9 1 0 -1.242919 -0.001699 1.542569 10 1 0 -1.192390 1.221022 -1.269165 11 1 0 -1.206857 2.131259 0.309943 12 1 0 1.192389 1.221025 -1.269165 13 1 0 1.268988 -2.134879 0.285761 14 1 0 1.154222 -1.210407 -1.271098 15 1 0 -1.154221 -1.210409 -1.271098 16 1 0 -1.268985 -2.134881 0.285762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380011 3.8255529 2.4532728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.9488117696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.593445808 A.U. after 13 cycles Convg = 0.2939D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001469022 -0.008276314 0.012948414 2 6 -0.001666817 0.009665484 -0.015494320 3 6 0.003831842 -0.003150399 0.003563604 4 6 0.004332907 -0.002960755 0.003125356 5 6 -0.017958069 0.003497289 -0.001244114 6 6 0.015223627 -0.001956095 -0.001652916 7 1 0.001888043 0.000986322 -0.002277256 8 1 0.003868165 0.002379788 -0.007701129 9 1 -0.008189123 -0.002185397 0.002845601 10 1 -0.000788413 0.000734305 0.001529081 11 1 -0.002569363 -0.000701354 0.001621721 12 1 0.001148086 0.001467496 -0.000164814 13 1 -0.000369451 -0.000098913 0.001889293 14 1 0.002242701 0.000613444 -0.001050491 15 1 -0.001313907 -0.000733146 0.002060544 16 1 0.001788796 0.000718245 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.017958069 RMS 0.005459239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009041189 RMS 0.003517008 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20110 0.00604 0.01555 0.01770 0.02042 Eigenvalues --- 0.02609 0.04041 0.05034 0.05282 0.05908 Eigenvalues --- 0.06248 0.06433 0.06599 0.06952 0.07053 Eigenvalues --- 0.07970 0.07985 0.08007 0.08110 0.08699 Eigenvalues --- 0.09195 0.09357 0.14684 0.14793 0.14828 Eigenvalues --- 0.16246 0.18433 0.31651 0.34415 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34473 0.34598 0.37694 0.38408 0.40321 Eigenvalues --- 0.47001 0.545231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D25 1 0.62824 -0.52398 -0.17095 0.17094 0.15703 D9 D2 D29 D27 D1 1 -0.15703 -0.14215 0.14215 0.12490 -0.12490 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05398 -0.11337 -0.00171 -0.20110 2 R2 0.00407 0.00542 0.00000 0.00604 3 R3 0.00299 0.00598 0.00000 0.01555 4 R4 -0.05404 0.11243 -0.01253 0.01770 5 R5 -0.00001 -0.02135 0.00000 0.02042 6 R6 0.57848 -0.52398 -0.00912 0.02609 7 R7 -0.00410 0.00944 0.00000 0.04041 8 R8 -0.00302 0.00753 0.00000 0.05034 9 R9 -0.05404 0.11243 0.00009 0.05282 10 R10 -0.00302 0.00753 0.00000 0.05908 11 R11 -0.00410 0.00944 0.00000 0.06248 12 R12 0.05398 -0.11337 0.00049 0.06433 13 R13 -0.00001 -0.02135 -0.00366 0.06599 14 R14 0.00299 0.00598 0.00000 0.06952 15 R15 0.00407 0.00542 0.00040 0.07053 16 R16 -0.57880 0.62824 0.00000 0.07970 17 A1 -0.03079 0.02247 0.00003 0.07985 18 A2 -0.01317 0.01735 0.00000 0.08007 19 A3 -0.01880 0.01072 0.00010 0.08110 20 A4 -0.00022 0.06911 0.00000 0.08699 21 A5 -0.00877 -0.03804 -0.00039 0.09195 22 A6 0.00889 -0.02242 0.00013 0.09357 23 A7 -0.10869 0.09480 0.00000 0.14684 24 A8 0.03377 -0.02237 0.00000 0.14793 25 A9 0.00957 -0.01754 -0.00058 0.14828 26 A10 -0.03808 0.04758 -0.00574 0.16246 27 A11 -0.00329 -0.00021 0.00000 0.18433 28 A12 0.01771 -0.01814 0.00982 0.31651 29 A13 -0.10869 0.09480 -0.00026 0.34415 30 A14 -0.00329 -0.00021 -0.00009 0.34436 31 A15 -0.03808 0.04758 0.00000 0.34437 32 A16 0.00957 -0.01754 0.00000 0.34437 33 A17 0.03377 -0.02237 0.00000 0.34441 34 A18 0.01771 -0.01814 0.00000 0.34441 35 A19 -0.00022 0.06911 -0.00001 0.34441 36 A20 0.00889 -0.02242 0.00014 0.34473 37 A21 -0.00877 -0.03804 0.00000 0.34598 38 A22 -0.01317 0.01735 -0.00959 0.37694 39 A23 -0.03079 0.02247 0.00000 0.38408 40 A24 -0.01880 0.01072 0.00000 0.40321 41 A25 0.10932 -0.11530 0.00387 0.47001 42 A26 0.03963 0.00389 -0.02438 0.54523 43 A27 0.00301 -0.01039 0.000001000.00000 44 A28 0.10932 -0.11530 0.000001000.00000 45 A29 0.00301 -0.01039 0.000001000.00000 46 A30 0.03963 0.00389 0.000001000.00000 47 D1 0.16962 -0.12490 0.000001000.00000 48 D2 0.16784 -0.14215 0.000001000.00000 49 D3 -0.00398 0.01389 0.000001000.00000 50 D4 -0.00576 -0.00336 0.000001000.00000 51 D5 0.06180 -0.05653 0.000001000.00000 52 D6 0.17032 -0.17095 0.000001000.00000 53 D7 -0.00386 -0.00494 0.000001000.00000 54 D8 0.05950 -0.04261 0.000001000.00000 55 D9 0.16802 -0.15703 0.000001000.00000 56 D10 -0.00617 0.00897 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00618 -0.00460 0.000001000.00000 59 D13 0.00632 -0.01700 0.000001000.00000 60 D14 -0.00632 0.01700 0.000001000.00000 61 D15 -0.01250 0.01240 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00618 0.00460 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01250 -0.01239 0.000001000.00000 66 D20 -0.06180 0.05653 0.000001000.00000 67 D21 -0.05950 0.04262 0.000001000.00000 68 D22 0.00386 0.00494 0.000001000.00000 69 D23 0.00616 -0.00897 0.000001000.00000 70 D24 -0.17032 0.17094 0.000001000.00000 71 D25 -0.16802 0.15703 0.000001000.00000 72 D26 0.00398 -0.01389 0.000001000.00000 73 D27 -0.16962 0.12490 0.000001000.00000 74 D28 0.00576 0.00336 0.000001000.00000 75 D29 -0.16784 0.14215 0.000001000.00000 76 D30 0.06086 -0.06203 0.000001000.00000 77 D31 0.05908 -0.07928 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00915 0.00779 0.000001000.00000 80 D34 0.00302 -0.00199 0.000001000.00000 81 D35 -0.00302 0.00199 0.000001000.00000 82 D36 -0.01217 0.00978 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00915 -0.00779 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01217 -0.00978 0.000001000.00000 87 D41 -0.06086 0.06203 0.000001000.00000 88 D42 -0.05908 0.07928 0.000001000.00000 RFO step: Lambda0=1.449705296D-05 Lambda=-9.99007577D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06257937 RMS(Int)= 0.00291317 Iteration 2 RMS(Cart)= 0.00399965 RMS(Int)= 0.00090009 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00090007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.00490 0.00000 -0.00229 -0.00225 2.62168 R2 2.02653 0.00016 0.00000 0.00184 0.00184 2.02837 R3 2.02987 -0.00026 0.00000 0.00000 0.00000 2.02987 R4 2.59499 -0.00098 0.00000 0.01196 0.01192 2.60690 R5 2.03985 -0.00368 0.00000 -0.00155 -0.00155 2.03830 R6 4.16984 0.00904 0.00000 -0.18907 -0.18926 3.98058 R7 2.02822 -0.00020 0.00000 0.00015 0.00015 2.02837 R8 2.03110 -0.00057 0.00000 -0.00139 -0.00139 2.02971 R9 2.59499 -0.00098 0.00000 0.01196 0.01192 2.60690 R10 2.03110 -0.00057 0.00000 -0.00139 -0.00139 2.02971 R11 2.02822 -0.00020 0.00000 0.00015 0.00015 2.02837 R12 2.62393 -0.00490 0.00000 -0.00229 -0.00225 2.62168 R13 2.03985 -0.00368 0.00000 -0.00155 -0.00155 2.03830 R14 2.02987 -0.00026 0.00000 0.00000 0.00000 2.02987 R15 2.02653 0.00016 0.00000 0.00184 0.00184 2.02837 R16 4.12121 0.00405 0.00000 -0.14119 -0.14100 3.98021 A1 2.10600 -0.00120 0.00000 -0.00858 -0.01163 2.09437 A2 2.07472 0.00008 0.00000 -0.00406 -0.00375 2.07097 A3 2.02871 -0.00039 0.00000 -0.01649 -0.01646 2.01225 A4 2.08650 0.00650 0.00000 0.00150 0.00064 2.08714 A5 2.05661 -0.00357 0.00000 -0.00478 -0.00469 2.05192 A6 2.06707 -0.00354 0.00000 -0.00799 -0.00784 2.05923 A7 1.71705 0.00289 0.00000 0.07105 0.06925 1.78631 A8 2.11733 -0.00084 0.00000 -0.01083 -0.01286 2.10447 A9 2.08342 -0.00038 0.00000 -0.01269 -0.01289 2.07054 A10 1.72580 0.00261 0.00000 0.02098 0.02175 1.74755 A11 1.61820 -0.00418 0.00000 -0.02354 -0.02268 1.59551 A12 2.01163 0.00061 0.00000 -0.00519 -0.00573 2.00589 A13 1.71705 0.00289 0.00000 0.07105 0.06925 1.78631 A14 1.61820 -0.00418 0.00000 -0.02354 -0.02269 1.59551 A15 1.72580 0.00261 0.00000 0.02098 0.02175 1.74755 A16 2.08342 -0.00038 0.00000 -0.01269 -0.01289 2.07054 A17 2.11733 -0.00084 0.00000 -0.01083 -0.01286 2.10447 A18 2.01163 0.00061 0.00000 -0.00519 -0.00573 2.00589 A19 2.08650 0.00650 0.00000 0.00150 0.00064 2.08714 A20 2.06707 -0.00354 0.00000 -0.00799 -0.00784 2.05923 A21 2.05661 -0.00357 0.00000 -0.00477 -0.00469 2.05192 A22 2.07472 0.00008 0.00000 -0.00406 -0.00375 2.07097 A23 2.10600 -0.00120 0.00000 -0.00858 -0.01163 2.09437 A24 2.02871 -0.00039 0.00000 -0.01649 -0.01646 2.01225 A25 1.72480 0.00406 0.00000 0.06192 0.06035 1.78515 A26 1.67958 0.00435 0.00000 0.04881 0.04915 1.72873 A27 1.66586 -0.00492 0.00000 -0.04178 -0.04112 1.62474 A28 1.72480 0.00406 0.00000 0.06192 0.06035 1.78515 A29 1.66586 -0.00492 0.00000 -0.04178 -0.04112 1.62474 A30 1.67958 0.00435 0.00000 0.04882 0.04915 1.72873 D1 3.10272 -0.00055 0.00000 -0.02816 -0.02898 3.07373 D2 0.36822 0.00192 0.00000 0.00363 0.00319 0.37140 D3 -0.45702 -0.00468 0.00000 -0.11060 -0.11053 -0.56755 D4 3.09167 -0.00221 0.00000 -0.07881 -0.07836 3.01330 D5 -1.30598 0.00864 0.00000 0.11869 0.11922 -1.18675 D6 3.13066 0.00379 0.00000 0.04885 0.04974 -3.10278 D7 0.40313 0.00536 0.00000 0.13010 0.12981 0.53294 D8 1.42610 0.00616 0.00000 0.08747 0.08766 1.51376 D9 -0.42044 0.00132 0.00000 0.01763 0.01818 -0.40227 D10 3.13521 0.00288 0.00000 0.09888 0.09824 -3.04973 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09822 -0.00081 0.00000 -0.00762 -0.00831 2.08991 D13 -2.15883 -0.00068 0.00000 -0.01484 -0.01615 -2.17498 D14 2.15883 0.00068 0.00000 0.01484 0.01615 2.17498 D15 -2.02614 -0.00014 0.00000 0.00722 0.00784 -2.01830 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09822 0.00081 0.00000 0.00762 0.00831 -2.08990 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02614 0.00014 0.00000 -0.00722 -0.00784 2.01830 D20 1.30598 -0.00864 0.00000 -0.11869 -0.11922 1.18675 D21 -1.42610 -0.00616 0.00000 -0.08747 -0.08766 -1.51376 D22 -0.40313 -0.00536 0.00000 -0.13010 -0.12981 -0.53294 D23 -3.13521 -0.00288 0.00000 -0.09888 -0.09825 3.04973 D24 -3.13066 -0.00379 0.00000 -0.04885 -0.04974 3.10278 D25 0.42044 -0.00132 0.00000 -0.01763 -0.01818 0.40227 D26 0.45702 0.00468 0.00000 0.11060 0.11053 0.56755 D27 -3.10272 0.00055 0.00000 0.02816 0.02898 -3.07373 D28 -3.09167 0.00221 0.00000 0.07881 0.07836 -3.01330 D29 -0.36822 -0.00192 0.00000 -0.00363 -0.00319 -0.37141 D30 1.31033 -0.00802 0.00000 -0.12397 -0.12421 1.18613 D31 -1.42416 -0.00555 0.00000 -0.09218 -0.09204 -1.51620 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10095 0.00026 0.00000 0.00157 0.00276 -2.09818 D34 2.13667 0.00079 0.00000 0.01758 0.01986 2.15653 D35 -2.13667 -0.00079 0.00000 -0.01758 -0.01986 -2.15652 D36 2.04557 -0.00053 0.00000 -0.01601 -0.01710 2.02848 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10095 -0.00026 0.00000 -0.00157 -0.00276 2.09819 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04557 0.00053 0.00000 0.01601 0.01710 -2.02847 D41 -1.31033 0.00802 0.00000 0.12397 0.12421 -1.18613 D42 1.42416 0.00555 0.00000 0.09218 0.09204 1.51620 Item Value Threshold Converged? Maximum Force 0.009041 0.000450 NO RMS Force 0.003517 0.000300 NO Maximum Displacement 0.252784 0.001800 NO RMS Displacement 0.062042 0.001200 NO Predicted change in Energy=-6.372219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658372 2.692311 0.239862 2 6 0 1.407149 1.529893 0.126658 3 6 0 0.864921 0.429161 -0.503768 4 6 0 -0.659844 -0.148150 0.829973 5 6 0 -0.544703 0.790879 1.833979 6 6 0 -0.866250 2.115055 1.573477 7 1 0 1.049049 3.531558 0.783142 8 1 0 2.184266 1.363706 0.855967 9 1 0 0.152504 0.594437 2.633188 10 1 0 -1.645737 2.326146 0.865195 11 1 0 -0.719974 2.861768 2.330538 12 1 0 -0.037262 2.935152 -0.541767 13 1 0 1.416357 -0.489415 -0.569035 14 1 0 0.152510 0.586511 -1.292028 15 1 0 -1.410685 -0.005351 0.075328 16 1 0 -0.381643 -1.170178 1.003711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387334 0.000000 3 C 2.391129 1.379514 0.000000 4 C 3.186556 2.753714 2.106433 0.000000 5 C 2.757543 2.696444 2.753714 1.379514 0.000000 6 C 2.106235 2.757543 3.186556 2.391129 1.387334 7 H 1.073367 2.136790 3.363764 4.057432 3.340004 8 H 2.114977 1.078620 2.112564 3.221079 2.954981 9 H 3.222575 2.954980 3.221079 2.112564 1.078620 10 H 2.415375 3.240304 3.431620 2.663713 2.123174 11 H 2.509876 3.340004 4.057432 3.363764 2.136790 12 H 1.074161 2.123174 2.663713 3.431621 3.240304 13 H 3.369308 2.135808 1.073370 2.526717 3.355501 14 H 2.652730 2.115835 1.074077 2.387998 3.209329 15 H 3.403740 3.209329 2.387998 1.074077 2.115835 16 H 4.072335 3.355500 2.526717 1.073370 2.135808 6 7 8 9 10 6 C 0.000000 7 H 2.509877 0.000000 8 H 3.222576 2.448184 0.000000 9 H 2.114977 3.585128 2.806840 0.000000 10 H 1.074161 2.953239 3.949089 3.059132 0.000000 11 H 1.073367 2.443869 3.585130 2.448184 1.814154 12 H 2.415375 1.814154 3.059132 3.949089 2.222076 13 H 4.072336 4.258112 2.460564 3.609196 4.400093 14 H 3.403739 3.712603 3.057115 3.925224 3.303579 15 H 2.652730 4.365892 3.925224 3.057115 2.472856 16 H 3.369307 4.919537 3.609195 2.460564 3.720404 11 12 13 14 15 11 H 0.000000 12 H 2.953238 0.000000 13 H 4.919538 3.720404 0.000000 14 H 4.365891 2.472856 1.810426 0.000000 15 H 3.712603 3.303581 2.939675 2.159523 0.000000 16 H 4.258112 4.400094 2.483903 2.939675 1.810426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053118 1.196511 0.189640 2 6 0 -1.348222 -0.003127 -0.441612 3 6 0 -1.053217 -1.194617 0.187978 4 6 0 1.053216 -1.194617 0.187978 5 6 0 1.348222 -0.003127 -0.441612 6 6 0 1.053118 1.196511 0.189640 7 1 0 -1.221934 2.126412 -0.319187 8 1 0 -1.403420 0.000015 -1.518814 9 1 0 1.403420 0.000016 -1.518814 10 1 0 1.111038 1.242618 1.261248 11 1 0 1.221935 2.126412 -0.319185 12 1 0 -1.111038 1.242619 1.261247 13 1 0 -1.241952 -2.131612 -0.300428 14 1 0 -1.079762 -1.230039 1.261143 15 1 0 1.079762 -1.230040 1.261142 16 1 0 1.241951 -2.131612 -0.300429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5579439 3.8987723 2.4672336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.7466590230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.600021325 A.U. after 14 cycles Convg = 0.1916D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003251599 -0.003205404 0.004750304 2 6 -0.003743120 0.004973624 -0.005384247 3 6 0.004152770 -0.001286965 0.000022228 4 6 0.000331908 -0.002733657 0.003364423 5 6 -0.006729411 0.003842954 -0.002772096 6 6 0.005470312 -0.002365355 0.002809550 7 1 0.000990750 0.000679144 -0.001371651 8 1 0.001840661 0.001399357 -0.004965590 9 1 -0.005195297 -0.001264621 0.001188878 10 1 -0.001339419 0.000045013 0.001502082 11 1 -0.001574297 -0.000292050 0.000872055 12 1 0.001423266 0.001091012 -0.000914492 13 1 0.000563076 0.000043178 0.000444065 14 1 0.002591069 0.000497438 -0.002263810 15 1 -0.002396781 -0.001391062 0.002099156 16 1 0.000362914 -0.000032605 0.000619144 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729411 RMS 0.002738881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009211676 RMS 0.002035388 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20094 0.00596 0.01440 0.01723 0.02054 Eigenvalues --- 0.02742 0.04173 0.04997 0.05252 0.06097 Eigenvalues --- 0.06144 0.06395 0.06600 0.06831 0.06994 Eigenvalues --- 0.07944 0.08111 0.08197 0.08258 0.08566 Eigenvalues --- 0.09652 0.09866 0.14543 0.14654 0.15706 Eigenvalues --- 0.16333 0.18954 0.31307 0.34418 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34474 0.34598 0.37491 0.38426 0.40397 Eigenvalues --- 0.46771 0.538841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D25 1 0.63296 -0.52578 -0.16652 0.16652 0.15410 D9 D2 D29 D27 D1 1 -0.15410 -0.13976 0.13976 0.12330 -0.12330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05341 -0.11314 -0.00007 -0.20094 2 R2 0.00400 0.00547 0.00000 0.00596 3 R3 0.00292 0.00600 0.00000 0.01440 4 R4 -0.05372 0.11216 -0.00558 0.01723 5 R5 -0.00006 -0.02147 0.00000 0.02054 6 R6 0.57926 -0.52578 0.00306 0.02742 7 R7 -0.00418 0.00948 0.00000 0.04173 8 R8 -0.00309 0.00755 0.00024 0.04997 9 R9 -0.05372 0.11216 0.00000 0.05252 10 R10 -0.00309 0.00755 0.00028 0.06097 11 R11 -0.00418 0.00948 0.00000 0.06144 12 R12 0.05341 -0.11314 0.00000 0.06395 13 R13 -0.00006 -0.02147 0.00000 0.06600 14 R14 0.00292 0.00600 0.00217 0.06831 15 R15 0.00400 0.00547 -0.00139 0.06994 16 R16 -0.58240 0.63296 0.00000 0.07944 17 A1 -0.03995 0.02897 0.00044 0.08111 18 A2 -0.01474 0.01891 0.00000 0.08197 19 A3 -0.02058 0.01290 -0.00127 0.08258 20 A4 -0.00045 0.06753 0.00000 0.08566 21 A5 -0.00754 -0.03775 0.00130 0.09652 22 A6 0.00755 -0.02068 0.00191 0.09866 23 A7 -0.10822 0.08994 0.00000 0.14543 24 A8 0.04142 -0.02747 -0.00012 0.14654 25 A9 0.01272 -0.02063 0.00000 0.15706 26 A10 -0.04024 0.05086 -0.00264 0.16333 27 A11 -0.00368 0.00059 0.00000 0.18954 28 A12 0.01977 -0.02106 0.00719 0.31307 29 A13 -0.10822 0.08994 0.00040 0.34418 30 A14 -0.00368 0.00058 0.00013 0.34437 31 A15 -0.04024 0.05086 0.00001 0.34437 32 A16 0.01272 -0.02063 -0.00001 0.34437 33 A17 0.04142 -0.02747 0.00000 0.34441 34 A18 0.01977 -0.02106 0.00000 0.34441 35 A19 -0.00045 0.06753 -0.00014 0.34441 36 A20 0.00755 -0.02068 0.00020 0.34474 37 A21 -0.00754 -0.03775 0.00000 0.34598 38 A22 -0.01474 0.01891 -0.00658 0.37491 39 A23 -0.03995 0.02897 0.00000 0.38426 40 A24 -0.02058 0.01290 0.00000 0.40397 41 A25 0.11023 -0.11800 0.00397 0.46771 42 A26 0.04114 0.00403 -0.01386 0.53884 43 A27 0.00154 -0.00856 0.000001000.00000 44 A28 0.11023 -0.11800 0.000001000.00000 45 A29 0.00154 -0.00856 0.000001000.00000 46 A30 0.04115 0.00403 0.000001000.00000 47 D1 0.16586 -0.12330 0.000001000.00000 48 D2 0.16507 -0.13976 0.000001000.00000 49 D3 -0.00558 0.01412 0.000001000.00000 50 D4 -0.00637 -0.00234 0.000001000.00000 51 D5 0.06070 -0.05192 0.000001000.00000 52 D6 0.16880 -0.16652 0.000001000.00000 53 D7 -0.00308 -0.00488 0.000001000.00000 54 D8 0.05775 -0.03950 0.000001000.00000 55 D9 0.16584 -0.15410 0.000001000.00000 56 D10 -0.00603 0.00754 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00443 -0.00739 0.000001000.00000 59 D13 0.01045 -0.02303 0.000001000.00000 60 D14 -0.01045 0.02303 0.000001000.00000 61 D15 -0.01488 0.01564 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00443 0.00739 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01488 -0.01564 0.000001000.00000 66 D20 -0.06070 0.05192 0.000001000.00000 67 D21 -0.05775 0.03950 0.000001000.00000 68 D22 0.00308 0.00488 0.000001000.00000 69 D23 0.00603 -0.00754 0.000001000.00000 70 D24 -0.16879 0.16652 0.000001000.00000 71 D25 -0.16584 0.15410 0.000001000.00000 72 D26 0.00558 -0.01412 0.000001000.00000 73 D27 -0.16586 0.12330 0.000001000.00000 74 D28 0.00637 0.00234 0.000001000.00000 75 D29 -0.16507 0.13976 0.000001000.00000 76 D30 0.05720 -0.06026 0.000001000.00000 77 D31 0.05641 -0.07672 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00596 0.00508 0.000001000.00000 80 D34 0.00906 -0.00691 0.000001000.00000 81 D35 -0.00906 0.00691 0.000001000.00000 82 D36 -0.01502 0.01199 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00596 -0.00508 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01502 -0.01199 0.000001000.00000 87 D41 -0.05720 0.06026 0.000001000.00000 88 D42 -0.05641 0.07671 0.000001000.00000 RFO step: Lambda0=2.639712723D-08 Lambda=-2.74942477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857926 RMS(Int)= 0.00075060 Iteration 2 RMS(Cart)= 0.00084710 RMS(Int)= 0.00033365 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00033365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62168 -0.00277 0.00000 0.00165 0.00166 2.62334 R2 2.02837 0.00020 0.00000 0.00162 0.00162 2.02999 R3 2.02987 -0.00001 0.00000 0.00046 0.00046 2.03033 R4 2.60690 0.00051 0.00000 0.00820 0.00819 2.61509 R5 2.03830 -0.00225 0.00000 -0.00094 -0.00094 2.03736 R6 3.98058 0.00921 0.00000 -0.04760 -0.04765 3.93294 R7 2.02837 0.00023 0.00000 0.00164 0.00164 2.03002 R8 2.02971 0.00002 0.00000 0.00059 0.00059 2.03030 R9 2.60690 0.00051 0.00000 0.00820 0.00819 2.61509 R10 2.02971 0.00002 0.00000 0.00059 0.00059 2.03030 R11 2.02837 0.00023 0.00000 0.00164 0.00164 2.03002 R12 2.62168 -0.00277 0.00000 0.00165 0.00166 2.62334 R13 2.03830 -0.00225 0.00000 -0.00094 -0.00094 2.03736 R14 2.02987 -0.00001 0.00000 0.00046 0.00046 2.03033 R15 2.02837 0.00020 0.00000 0.00162 0.00162 2.02999 R16 3.98021 0.00608 0.00000 -0.03993 -0.03988 3.94033 A1 2.09437 -0.00061 0.00000 -0.00639 -0.00718 2.08719 A2 2.07097 -0.00024 0.00000 -0.00726 -0.00761 2.06336 A3 2.01225 -0.00031 0.00000 -0.01294 -0.01339 1.99885 A4 2.08714 0.00433 0.00000 0.00508 0.00484 2.09198 A5 2.05192 -0.00214 0.00000 0.00078 0.00085 2.05277 A6 2.05923 -0.00218 0.00000 -0.00155 -0.00149 2.05774 A7 1.78631 0.00019 0.00000 0.02379 0.02340 1.80970 A8 2.10447 -0.00062 0.00000 -0.01254 -0.01329 2.09118 A9 2.07054 -0.00037 0.00000 -0.00993 -0.01089 2.05964 A10 1.74755 0.00196 0.00000 0.01911 0.01948 1.76703 A11 1.59551 -0.00005 0.00000 0.02815 0.02834 1.62385 A12 2.00589 -0.00001 0.00000 -0.01125 -0.01224 1.99366 A13 1.78631 0.00019 0.00000 0.02379 0.02340 1.80970 A14 1.59551 -0.00005 0.00000 0.02815 0.02834 1.62385 A15 1.74755 0.00196 0.00000 0.01911 0.01948 1.76703 A16 2.07054 -0.00037 0.00000 -0.00993 -0.01089 2.05964 A17 2.10447 -0.00062 0.00000 -0.01254 -0.01329 2.09118 A18 2.00589 -0.00001 0.00000 -0.01125 -0.01224 1.99366 A19 2.08714 0.00433 0.00000 0.00508 0.00484 2.09198 A20 2.05923 -0.00218 0.00000 -0.00155 -0.00149 2.05774 A21 2.05192 -0.00214 0.00000 0.00078 0.00085 2.05277 A22 2.07097 -0.00024 0.00000 -0.00726 -0.00761 2.06336 A23 2.09437 -0.00061 0.00000 -0.00639 -0.00718 2.08719 A24 2.01225 -0.00031 0.00000 -0.01294 -0.01339 1.99885 A25 1.78515 0.00107 0.00000 0.02270 0.02234 1.80749 A26 1.72873 0.00224 0.00000 0.02732 0.02746 1.75619 A27 1.62474 -0.00096 0.00000 0.00398 0.00415 1.62890 A28 1.78515 0.00107 0.00000 0.02270 0.02234 1.80749 A29 1.62474 -0.00096 0.00000 0.00398 0.00415 1.62890 A30 1.72873 0.00224 0.00000 0.02732 0.02746 1.75619 D1 3.07373 0.00023 0.00000 -0.00147 -0.00176 3.07197 D2 0.37140 0.00077 0.00000 -0.01157 -0.01177 0.35964 D3 -0.56755 -0.00242 0.00000 -0.06367 -0.06354 -0.63109 D4 3.01330 -0.00187 0.00000 -0.07377 -0.07355 2.93976 D5 -1.18675 0.00348 0.00000 0.04719 0.04734 -1.13942 D6 -3.10278 0.00118 0.00000 0.01219 0.01263 -3.09015 D7 0.53294 0.00342 0.00000 0.09128 0.09101 0.62394 D8 1.51376 0.00295 0.00000 0.05792 0.05796 1.57172 D9 -0.40227 0.00065 0.00000 0.02293 0.02325 -0.37901 D10 -3.04973 0.00289 0.00000 0.10201 0.10163 -2.94811 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08991 -0.00036 0.00000 0.00087 0.00097 2.09088 D13 -2.17498 -0.00016 0.00000 -0.00256 -0.00254 -2.17752 D14 2.17498 0.00016 0.00000 0.00256 0.00254 2.17752 D15 -2.01830 -0.00020 0.00000 0.00343 0.00351 -2.01479 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08990 0.00036 0.00000 -0.00087 -0.00097 -2.09088 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01830 0.00020 0.00000 -0.00343 -0.00351 2.01479 D20 1.18675 -0.00348 0.00000 -0.04719 -0.04734 1.13942 D21 -1.51376 -0.00295 0.00000 -0.05792 -0.05796 -1.57172 D22 -0.53294 -0.00342 0.00000 -0.09128 -0.09101 -0.62394 D23 3.04973 -0.00289 0.00000 -0.10201 -0.10163 2.94811 D24 3.10278 -0.00118 0.00000 -0.01219 -0.01263 3.09015 D25 0.40227 -0.00065 0.00000 -0.02293 -0.02325 0.37901 D26 0.56755 0.00242 0.00000 0.06367 0.06354 0.63109 D27 -3.07373 -0.00023 0.00000 0.00147 0.00176 -3.07197 D28 -3.01330 0.00187 0.00000 0.07377 0.07355 -2.93976 D29 -0.37141 -0.00077 0.00000 0.01157 0.01177 -0.35964 D30 1.18613 -0.00299 0.00000 -0.04776 -0.04788 1.13825 D31 -1.51620 -0.00245 0.00000 -0.05786 -0.05788 -1.57409 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09818 0.00032 0.00000 0.00213 0.00229 -2.09589 D34 2.15653 0.00052 0.00000 0.01076 0.01108 2.16761 D35 -2.15652 -0.00052 0.00000 -0.01076 -0.01108 -2.16761 D36 2.02848 -0.00020 0.00000 -0.00863 -0.00879 2.01969 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09819 -0.00032 0.00000 -0.00213 -0.00229 2.09590 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02847 0.00020 0.00000 0.00863 0.00879 -2.01968 D41 -1.18613 0.00299 0.00000 0.04776 0.04787 -1.13825 D42 1.51620 0.00245 0.00000 0.05786 0.05788 1.57409 Item Value Threshold Converged? Maximum Force 0.009212 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.141038 0.001800 NO RMS Displacement 0.028552 0.001200 NO Predicted change in Energy=-1.494071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654277 2.692173 0.251785 2 6 0 1.412128 1.538416 0.104669 3 6 0 0.857548 0.421628 -0.495547 4 6 0 -0.648966 -0.148772 0.822230 5 6 0 -0.568479 0.788514 1.837144 6 6 0 -0.855070 2.120701 1.572038 7 1 0 1.066830 3.534584 0.775328 8 1 0 2.232548 1.388887 0.787973 9 1 0 0.077869 0.573079 2.672712 10 1 0 -1.638429 2.342073 0.870835 11 1 0 -0.729190 2.854572 2.346339 12 1 0 -0.038762 2.947744 -0.528423 13 1 0 1.428405 -0.485616 -0.566418 14 1 0 0.169324 0.573977 -1.306382 15 1 0 -1.419676 -0.027655 0.083547 16 1 0 -0.381329 -1.170822 1.016592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388213 0.000000 3 C 2.399000 1.383848 0.000000 4 C 3.177235 2.758551 2.081220 0.000000 5 C 2.762682 2.736170 2.758552 1.383848 0.000000 6 C 2.085133 2.762682 3.177234 2.399000 1.388213 7 H 1.074222 2.133940 3.368890 4.063652 3.367876 8 H 2.115890 1.078124 2.115098 3.266297 3.050732 9 H 3.268592 3.050732 3.266298 2.115099 1.078124 10 H 2.400478 3.246348 3.432930 2.680618 2.119456 11 H 2.515454 3.367876 4.063652 3.368890 2.133940 12 H 1.074404 2.119456 2.680618 3.432932 3.246348 13 H 3.371509 2.132446 1.074240 2.521364 3.374621 14 H 2.673914 2.113237 1.074390 2.392270 3.236068 15 H 3.424478 3.236068 2.392269 1.074390 2.113237 16 H 4.071872 3.374620 2.521364 1.074240 2.132446 6 7 8 9 10 6 C 0.000000 7 H 2.515454 0.000000 8 H 3.268592 2.441940 0.000000 9 H 2.115890 3.653576 2.976647 0.000000 10 H 1.074404 2.957977 3.987467 3.053159 0.000000 11 H 1.074222 2.481165 3.653578 2.441941 1.807341 12 H 2.400478 1.807341 3.053159 3.987467 2.209908 13 H 4.071872 4.253590 2.448425 3.665616 4.412142 14 H 3.424477 3.728837 3.050786 3.980145 3.336826 15 H 2.673914 4.398956 3.980144 3.050786 2.506649 16 H 3.371509 4.929119 3.665615 2.448425 3.733896 11 12 13 14 15 11 H 0.000000 12 H 2.957976 0.000000 13 H 4.929120 3.733896 0.000000 14 H 4.398955 2.506649 1.804319 0.000000 15 H 3.728837 3.336829 2.956983 2.195173 0.000000 16 H 4.253590 4.412143 2.500113 2.956983 1.804319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042567 1.200068 0.184036 2 6 0 -1.368085 -0.002028 -0.429266 3 6 0 -1.040610 -1.198930 0.183285 4 6 0 1.040610 -1.198930 0.183285 5 6 0 1.368085 -0.002027 -0.429266 6 6 0 1.042566 1.200069 0.184037 7 1 0 -1.240583 2.125507 -0.324201 8 1 0 -1.488323 0.000034 -1.500662 9 1 0 1.488323 0.000036 -1.500662 10 1 0 1.104953 1.257241 1.255103 11 1 0 1.240582 2.125509 -0.324200 12 1 0 -1.104954 1.257242 1.255103 13 1 0 -1.250056 -2.128058 -0.313549 14 1 0 -1.097586 -1.249396 1.254976 15 1 0 1.097587 -1.249397 1.254975 16 1 0 1.250057 -2.128057 -0.313551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544701 3.8894680 2.4505529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.4248793877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.601712046 A.U. after 12 cycles Convg = 0.2363D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006099677 -0.001593889 -0.000348701 2 6 -0.003684305 0.003585096 -0.001511030 3 6 0.005260976 0.000337709 -0.002491236 4 6 -0.002669866 -0.002665092 0.004446035 5 6 -0.002630914 0.003983932 -0.002432453 6 6 0.000020271 -0.003895682 0.004969048 7 1 0.000370043 0.000043763 -0.000275597 8 1 0.000103195 0.000618747 -0.002523081 9 1 -0.002563273 -0.000390841 -0.000190686 10 1 -0.000044291 0.000340545 -0.000255220 11 1 -0.000287719 -0.000205293 0.000299778 12 1 -0.000366945 0.000218368 0.000027006 13 1 0.000168480 -0.000086931 0.000813101 14 1 -0.000364082 -0.000250240 -0.000326985 15 1 -0.000182992 -0.000181669 -0.000485387 16 1 0.000771743 0.000141477 0.000285408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006099677 RMS 0.002147994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005470451 RMS 0.001307546 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20084 0.00593 0.01394 0.01755 0.02036 Eigenvalues --- 0.02812 0.04234 0.04860 0.05339 0.05941 Eigenvalues --- 0.06149 0.06497 0.06680 0.06911 0.07074 Eigenvalues --- 0.07897 0.08128 0.08227 0.08281 0.08580 Eigenvalues --- 0.09845 0.10099 0.14619 0.14726 0.16029 Eigenvalues --- 0.16366 0.19145 0.31000 0.34417 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34475 0.34598 0.37328 0.38448 0.40462 Eigenvalues --- 0.46629 0.531681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D25 1 0.63239 -0.53055 -0.16242 0.16242 0.14960 D9 D2 D29 D27 D1 1 -0.14960 -0.13915 0.13915 0.12220 -0.12220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 -0.11307 0.00136 -0.20084 2 R2 0.00402 0.00557 0.00000 0.00593 3 R3 0.00294 0.00609 0.00000 0.01394 4 R4 -0.05339 0.11243 0.00177 0.01755 5 R5 -0.00005 -0.02159 0.00000 0.02036 6 R6 0.58057 -0.53055 0.00057 0.02812 7 R7 -0.00417 0.00959 0.00000 0.04234 8 R8 -0.00308 0.00767 0.00048 0.04860 9 R9 -0.05339 0.11243 0.00000 0.05339 10 R10 -0.00308 0.00767 -0.00053 0.05941 11 R11 -0.00417 0.00959 0.00000 0.06149 12 R12 0.05315 -0.11307 0.00000 0.06497 13 R13 -0.00005 -0.02159 0.00000 0.06680 14 R14 0.00294 0.00609 -0.00032 0.06911 15 R15 0.00402 0.00557 -0.00028 0.07074 16 R16 -0.58347 0.63239 0.00000 0.07897 17 A1 -0.04484 0.03214 -0.00030 0.08128 18 A2 -0.01738 0.02075 0.00000 0.08227 19 A3 -0.02270 0.01373 0.00065 0.08281 20 A4 -0.00030 0.06683 0.00000 0.08580 21 A5 -0.00700 -0.03777 0.00037 0.09845 22 A6 0.00695 -0.02013 0.00016 0.10099 23 A7 -0.10855 0.08994 0.00000 0.14619 24 A8 0.04606 -0.03178 0.00011 0.14726 25 A9 0.01738 -0.02495 0.00000 0.16029 26 A10 -0.04195 0.05345 -0.00125 0.16366 27 A11 -0.00329 0.00206 0.00000 0.19145 28 A12 0.02290 -0.02541 0.00436 0.31000 29 A13 -0.10855 0.08994 0.00088 0.34417 30 A14 -0.00329 0.00206 -0.00007 0.34437 31 A15 -0.04195 0.05345 0.00000 0.34437 32 A16 0.01738 -0.02495 0.00000 0.34437 33 A17 0.04606 -0.03178 0.00000 0.34441 34 A18 0.02290 -0.02541 0.00000 0.34441 35 A19 -0.00030 0.06683 -0.00006 0.34441 36 A20 0.00695 -0.02013 -0.00024 0.34475 37 A21 -0.00700 -0.03777 0.00000 0.34598 38 A22 -0.01738 0.02075 -0.00326 0.37328 39 A23 -0.04484 0.03214 0.00000 0.38448 40 A24 -0.02270 0.01373 0.00000 0.40462 41 A25 0.11024 -0.11757 0.00332 0.46629 42 A26 0.04223 0.00559 -0.01003 0.53168 43 A27 0.00149 -0.00768 0.000001000.00000 44 A28 0.11024 -0.11757 0.000001000.00000 45 A29 0.00149 -0.00768 0.000001000.00000 46 A30 0.04223 0.00558 0.000001000.00000 47 D1 0.16429 -0.12220 0.000001000.00000 48 D2 0.16348 -0.13915 0.000001000.00000 49 D3 -0.00536 0.00965 0.000001000.00000 50 D4 -0.00617 -0.00729 0.000001000.00000 51 D5 0.05908 -0.04681 0.000001000.00000 52 D6 0.16655 -0.16242 0.000001000.00000 53 D7 -0.00269 -0.00014 0.000001000.00000 54 D8 0.05652 -0.03400 0.000001000.00000 55 D9 0.16399 -0.14960 0.000001000.00000 56 D10 -0.00525 0.01268 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00459 -0.00747 0.000001000.00000 59 D13 0.01179 -0.02497 0.000001000.00000 60 D14 -0.01179 0.02497 0.000001000.00000 61 D15 -0.01638 0.01749 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00459 0.00747 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01637 -0.01749 0.000001000.00000 66 D20 -0.05908 0.04681 0.000001000.00000 67 D21 -0.05652 0.03400 0.000001000.00000 68 D22 0.00269 0.00014 0.000001000.00000 69 D23 0.00525 -0.01268 0.000001000.00000 70 D24 -0.16654 0.16242 0.000001000.00000 71 D25 -0.16399 0.14960 0.000001000.00000 72 D26 0.00536 -0.00965 0.000001000.00000 73 D27 -0.16429 0.12220 0.000001000.00000 74 D28 0.00618 0.00729 0.000001000.00000 75 D29 -0.16348 0.13915 0.000001000.00000 76 D30 0.05596 -0.06220 0.000001000.00000 77 D31 0.05515 -0.07914 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00505 0.00496 0.000001000.00000 80 D34 0.01142 -0.00822 0.000001000.00000 81 D35 -0.01142 0.00822 0.000001000.00000 82 D36 -0.01646 0.01318 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00504 -0.00496 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01646 -0.01318 0.000001000.00000 87 D41 -0.05596 0.06220 0.000001000.00000 88 D42 -0.05515 0.07914 0.000001000.00000 RFO step: Lambda0=9.172278213D-06 Lambda=-5.19769364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299733 RMS(Int)= 0.00012079 Iteration 2 RMS(Cart)= 0.00012991 RMS(Int)= 0.00002676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62334 -0.00333 0.00000 -0.00301 -0.00301 2.62034 R2 2.02999 0.00004 0.00000 0.00051 0.00051 2.03050 R3 2.03033 0.00027 0.00000 0.00117 0.00117 2.03150 R4 2.61509 0.00013 0.00000 0.00263 0.00263 2.61772 R5 2.03736 -0.00161 0.00000 -0.00150 -0.00150 2.03586 R6 3.93294 0.00547 0.00000 -0.00220 -0.00220 3.93073 R7 2.03002 0.00011 0.00000 0.00079 0.00079 2.03081 R8 2.03030 0.00044 0.00000 0.00193 0.00193 2.03223 R9 2.61509 0.00013 0.00000 0.00263 0.00263 2.61772 R10 2.03030 0.00044 0.00000 0.00193 0.00193 2.03223 R11 2.03002 0.00011 0.00000 0.00079 0.00079 2.03081 R12 2.62334 -0.00333 0.00000 -0.00301 -0.00301 2.62034 R13 2.03736 -0.00161 0.00000 -0.00150 -0.00150 2.03586 R14 2.03033 0.00027 0.00000 0.00117 0.00117 2.03150 R15 2.02999 0.00004 0.00000 0.00051 0.00051 2.03050 R16 3.94033 0.00501 0.00000 -0.00679 -0.00679 3.93354 A1 2.08719 -0.00035 0.00000 -0.00235 -0.00240 2.08479 A2 2.06336 0.00022 0.00000 -0.00004 -0.00003 2.06332 A3 1.99885 0.00001 0.00000 -0.00292 -0.00292 1.99594 A4 2.09198 0.00307 0.00000 0.00594 0.00589 2.09786 A5 2.05277 -0.00145 0.00000 0.00022 0.00022 2.05300 A6 2.05774 -0.00159 0.00000 -0.00258 -0.00259 2.05515 A7 1.80970 -0.00010 0.00000 0.00641 0.00632 1.81602 A8 2.09118 -0.00037 0.00000 -0.00615 -0.00614 2.08504 A9 2.05964 0.00041 0.00000 0.00356 0.00356 2.06320 A10 1.76703 0.00091 0.00000 0.00043 0.00049 1.76751 A11 1.62385 -0.00118 0.00000 -0.00078 -0.00077 1.62308 A12 1.99366 0.00016 0.00000 -0.00064 -0.00065 1.99301 A13 1.80970 -0.00010 0.00000 0.00641 0.00632 1.81602 A14 1.62385 -0.00118 0.00000 -0.00078 -0.00077 1.62308 A15 1.76703 0.00091 0.00000 0.00043 0.00049 1.76751 A16 2.05964 0.00041 0.00000 0.00356 0.00356 2.06320 A17 2.09118 -0.00037 0.00000 -0.00615 -0.00614 2.08504 A18 1.99366 0.00016 0.00000 -0.00064 -0.00065 1.99301 A19 2.09198 0.00307 0.00000 0.00594 0.00589 2.09786 A20 2.05774 -0.00159 0.00000 -0.00258 -0.00259 2.05515 A21 2.05277 -0.00145 0.00000 0.00022 0.00022 2.05300 A22 2.06336 0.00022 0.00000 -0.00004 -0.00003 2.06332 A23 2.08719 -0.00035 0.00000 -0.00235 -0.00240 2.08479 A24 1.99885 0.00001 0.00000 -0.00292 -0.00292 1.99594 A25 1.80749 0.00031 0.00000 0.00781 0.00773 1.81522 A26 1.75619 0.00110 0.00000 0.00772 0.00775 1.76394 A27 1.62890 -0.00122 0.00000 -0.00632 -0.00630 1.62259 A28 1.80749 0.00031 0.00000 0.00781 0.00773 1.81522 A29 1.62890 -0.00122 0.00000 -0.00632 -0.00630 1.62259 A30 1.75619 0.00110 0.00000 0.00772 0.00775 1.76394 D1 3.07197 -0.00031 0.00000 -0.00315 -0.00318 3.06880 D2 0.35964 0.00002 0.00000 -0.01148 -0.01150 0.34814 D3 -0.63109 -0.00054 0.00000 -0.01422 -0.01421 -0.64531 D4 2.93976 -0.00020 0.00000 -0.02255 -0.02254 2.91722 D5 -1.13942 0.00195 0.00000 0.01785 0.01786 -1.12156 D6 -3.09015 0.00106 0.00000 0.01575 0.01578 -3.07437 D7 0.62394 0.00063 0.00000 0.02195 0.02196 0.64590 D8 1.57172 0.00165 0.00000 0.02689 0.02688 1.59860 D9 -0.37901 0.00077 0.00000 0.02479 0.02480 -0.35421 D10 -2.94811 0.00033 0.00000 0.03100 0.03098 -2.91713 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09088 0.00004 0.00000 0.00478 0.00478 2.09566 D13 -2.17752 0.00006 0.00000 0.00400 0.00399 -2.17353 D14 2.17752 -0.00006 0.00000 -0.00400 -0.00399 2.17353 D15 -2.01479 -0.00002 0.00000 0.00078 0.00078 -2.01400 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09088 -0.00004 0.00000 -0.00478 -0.00478 -2.09565 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01479 0.00002 0.00000 -0.00078 -0.00078 2.01400 D20 1.13942 -0.00195 0.00000 -0.01785 -0.01786 1.12155 D21 -1.57172 -0.00165 0.00000 -0.02689 -0.02688 -1.59860 D22 -0.62394 -0.00063 0.00000 -0.02195 -0.02196 -0.64591 D23 2.94811 -0.00033 0.00000 -0.03100 -0.03098 2.91713 D24 3.09015 -0.00106 0.00000 -0.01575 -0.01578 3.07437 D25 0.37901 -0.00077 0.00000 -0.02479 -0.02480 0.35421 D26 0.63109 0.00054 0.00000 0.01422 0.01421 0.64531 D27 -3.07197 0.00031 0.00000 0.00315 0.00318 -3.06880 D28 -2.93976 0.00020 0.00000 0.02255 0.02254 -2.91722 D29 -0.35964 -0.00002 0.00000 0.01148 0.01150 -0.34814 D30 1.13825 -0.00173 0.00000 -0.01709 -0.01711 1.12114 D31 -1.57409 -0.00139 0.00000 -0.02543 -0.02544 -1.59952 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09589 0.00009 0.00000 0.00040 0.00043 -2.09546 D34 2.16761 0.00019 0.00000 0.00370 0.00375 2.17136 D35 -2.16761 -0.00019 0.00000 -0.00370 -0.00375 -2.17136 D36 2.01969 -0.00011 0.00000 -0.00330 -0.00332 2.01636 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09590 -0.00009 0.00000 -0.00041 -0.00043 2.09546 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01968 0.00011 0.00000 0.00330 0.00332 -2.01636 D41 -1.13825 0.00173 0.00000 0.01709 0.01711 -1.12114 D42 1.57409 0.00139 0.00000 0.02543 0.02544 1.59952 Item Value Threshold Converged? Maximum Force 0.005470 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.063910 0.001800 NO RMS Displacement 0.013004 0.001200 NO Predicted change in Energy=-2.585760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655007 2.693287 0.255937 2 6 0 1.412650 1.543252 0.094337 3 6 0 0.856989 0.420011 -0.495966 4 6 0 -0.648682 -0.150070 0.821073 5 6 0 -0.579894 0.788830 1.837254 6 6 0 -0.851740 2.122799 1.573917 7 1 0 1.075813 3.534489 0.775394 8 1 0 2.250133 1.399558 0.756617 9 1 0 0.044050 0.564287 2.686320 10 1 0 -1.631268 2.353474 0.870494 11 1 0 -0.729523 2.850950 2.354554 12 1 0 -0.043942 2.954472 -0.517969 13 1 0 1.434246 -0.484239 -0.559165 14 1 0 0.168865 0.561361 -1.310224 15 1 0 -1.418170 -0.039527 0.077986 16 1 0 -0.375507 -1.169452 1.023862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386622 0.000000 3 C 2.402903 1.385240 0.000000 4 C 3.178626 2.764882 2.080054 0.000000 5 C 2.766315 2.752661 2.764882 1.385240 0.000000 6 C 2.081541 2.766315 3.178625 2.402903 1.386622 7 H 1.074493 2.131273 3.371086 4.068408 3.377507 8 H 2.113963 1.077330 2.114079 3.287648 3.090277 9 H 3.288263 3.090278 3.287648 2.114079 1.077330 10 H 2.391695 3.244121 3.434663 2.689916 2.118519 11 H 2.519121 3.377508 4.068408 3.371086 2.131273 12 H 1.075025 2.118519 2.689917 3.434665 3.244121 13 H 3.371687 2.130316 1.074657 2.520975 3.379392 14 H 2.689666 2.117523 1.075412 2.391013 3.243301 15 H 3.434822 3.243301 2.391013 1.075411 2.117523 16 H 4.070924 3.379391 2.520975 1.074657 2.130316 6 7 8 9 10 6 C 0.000000 7 H 2.519121 0.000000 8 H 3.288263 2.436660 0.000000 9 H 2.113963 3.679440 3.047660 0.000000 10 H 1.075025 2.955018 3.998524 3.050427 0.000000 11 H 1.074493 2.494035 3.679441 2.436660 1.806394 12 H 2.391695 1.806394 3.050427 3.998524 2.192859 13 H 4.070924 4.249670 2.438369 3.683100 4.415191 14 H 3.434821 3.743240 3.050587 3.998494 3.347787 15 H 2.689666 4.413607 3.998494 3.050587 2.529808 16 H 3.371687 4.929009 3.683099 2.438369 3.743189 11 12 13 14 15 11 H 0.000000 12 H 2.955017 0.000000 13 H 4.929010 3.743189 0.000000 14 H 4.413606 2.529809 1.805148 0.000000 15 H 3.743241 3.347789 2.956351 2.192459 0.000000 16 H 4.249670 4.415192 2.500140 2.956352 1.805148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040771 1.201682 0.181341 2 6 0 -1.376330 -0.000581 -0.422550 3 6 0 -1.040027 -1.201220 0.180984 4 6 0 1.040028 -1.201220 0.180984 5 6 0 1.376330 -0.000580 -0.422550 6 6 0 1.040770 1.201683 0.181341 7 1 0 -1.247018 2.124691 -0.328612 8 1 0 -1.523830 0.000431 -1.489734 9 1 0 1.523830 0.000433 -1.489734 10 1 0 1.096429 1.265185 1.253044 11 1 0 1.247017 2.124692 -0.328610 12 1 0 -1.096430 1.265186 1.253044 13 1 0 -1.250070 -2.124978 -0.326403 14 1 0 -1.096229 -1.264623 1.253053 15 1 0 1.096230 -1.264623 1.253052 16 1 0 1.250071 -2.124977 -0.326404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518172 3.8780077 2.4394661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.2269111995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602081606 A.U. after 11 cycles Convg = 0.4839D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005291599 0.000144197 -0.001943651 2 6 -0.003308644 0.001435241 -0.001038093 3 6 0.004842241 0.000760024 -0.002649085 4 6 -0.002962053 -0.002194857 0.004177487 5 6 -0.001362399 0.002172129 -0.002740516 6 6 -0.002092634 -0.002651636 0.004515458 7 1 0.000160069 -0.000067780 -0.000119918 8 1 -0.000096047 0.000300351 -0.001310233 9 1 -0.001315607 -0.000161402 -0.000243467 10 1 0.000391914 0.000186035 -0.000114751 11 1 -0.000090695 -0.000162734 0.000099443 12 1 -0.000197794 -0.000037250 0.000401073 13 1 0.000019124 0.000112073 0.000308724 14 1 -0.000131835 -0.000156010 0.000596666 15 1 0.000615160 0.000126825 -0.000056745 16 1 0.000237602 0.000194794 0.000117607 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291599 RMS 0.001819970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004593219 RMS 0.000969360 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20048 0.00591 0.01380 0.01644 0.02025 Eigenvalues --- 0.03421 0.04223 0.04822 0.05334 0.05879 Eigenvalues --- 0.06151 0.06491 0.06714 0.06891 0.07068 Eigenvalues --- 0.07886 0.08155 0.08261 0.08298 0.08620 Eigenvalues --- 0.09888 0.10144 0.14681 0.14790 0.16122 Eigenvalues --- 0.16302 0.19233 0.30283 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34475 0.34598 0.37026 0.38472 0.40503 Eigenvalues --- 0.46458 0.513361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D29 1 0.62801 -0.53679 -0.15500 0.15500 0.14484 D2 D25 D9 D27 D1 1 -0.14484 0.13734 -0.13733 0.12329 -0.12328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 -0.11338 0.00134 -0.20048 2 R2 0.00407 0.00580 0.00000 0.00591 3 R3 0.00299 0.00636 0.00000 0.01380 4 R4 -0.05317 0.11346 0.00178 0.01644 5 R5 -0.00002 -0.02176 0.00000 0.02025 6 R6 0.58208 -0.53679 0.00060 0.03421 7 R7 -0.00412 0.00986 0.00000 0.04223 8 R8 -0.00303 0.00804 0.00025 0.04822 9 R9 -0.05317 0.11346 0.00000 0.05334 10 R10 -0.00303 0.00804 -0.00035 0.05879 11 R11 -0.00412 0.00986 0.00000 0.06151 12 R12 0.05309 -0.11338 0.00000 0.06491 13 R13 -0.00002 -0.02176 0.00000 0.06714 14 R14 0.00299 0.00636 -0.00012 0.06891 15 R15 0.00407 0.00580 0.00002 0.07068 16 R16 -0.58306 0.62801 0.00000 0.07886 17 A1 -0.04611 0.03194 -0.00028 0.08155 18 A2 -0.01759 0.02067 0.00000 0.08261 19 A3 -0.02290 0.01223 0.00038 0.08298 20 A4 -0.00009 0.06826 0.00000 0.08620 21 A5 -0.00672 -0.03727 0.00041 0.09888 22 A6 0.00670 -0.02049 0.00047 0.10144 23 A7 -0.10928 0.09310 0.00000 0.14681 24 A8 0.04653 -0.03495 0.00010 0.14790 25 A9 0.01782 -0.02444 0.00000 0.16122 26 A10 -0.04273 0.05496 0.00107 0.16302 27 A11 -0.00202 0.00279 0.00000 0.19233 28 A12 0.02307 -0.02653 0.00421 0.30283 29 A13 -0.10928 0.09310 -0.00007 0.34436 30 A14 -0.00202 0.00279 0.00000 0.34437 31 A15 -0.04273 0.05496 0.00000 0.34437 32 A16 0.01782 -0.02444 -0.00038 0.34437 33 A17 0.04653 -0.03495 0.00000 0.34441 34 A18 0.02307 -0.02653 0.00000 0.34441 35 A19 -0.00009 0.06826 -0.00027 0.34443 36 A20 0.00670 -0.02049 0.00007 0.34475 37 A21 -0.00671 -0.03727 0.00000 0.34598 38 A22 -0.01759 0.02067 -0.00258 0.37026 39 A23 -0.04611 0.03194 0.00000 0.38472 40 A24 -0.02290 0.01223 0.00000 0.40503 41 A25 0.10986 -0.11446 0.00171 0.46458 42 A26 0.04274 0.00939 -0.00692 0.51336 43 A27 0.00150 -0.00922 0.000001000.00000 44 A28 0.10986 -0.11446 0.000001000.00000 45 A29 0.00150 -0.00922 0.000001000.00000 46 A30 0.04274 0.00938 0.000001000.00000 47 D1 0.16447 -0.12328 0.000001000.00000 48 D2 0.16318 -0.14484 0.000001000.00000 49 D3 -0.00479 0.00189 0.000001000.00000 50 D4 -0.00608 -0.01967 0.000001000.00000 51 D5 0.05731 -0.03755 0.000001000.00000 52 D6 0.16518 -0.15500 0.000001000.00000 53 D7 -0.00388 0.01249 0.000001000.00000 54 D8 0.05544 -0.01988 0.000001000.00000 55 D9 0.16332 -0.13733 0.000001000.00000 56 D10 -0.00574 0.03017 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00436 -0.00567 0.000001000.00000 59 D13 0.01241 -0.02396 0.000001000.00000 60 D14 -0.01241 0.02396 0.000001000.00000 61 D15 -0.01677 0.01829 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00436 0.00567 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01677 -0.01829 0.000001000.00000 66 D20 -0.05730 0.03755 0.000001000.00000 67 D21 -0.05545 0.01988 0.000001000.00000 68 D22 0.00388 -0.01249 0.000001000.00000 69 D23 0.00574 -0.03016 0.000001000.00000 70 D24 -0.16518 0.15500 0.000001000.00000 71 D25 -0.16332 0.13734 0.000001000.00000 72 D26 0.00479 -0.00189 0.000001000.00000 73 D27 -0.16447 0.12329 0.000001000.00000 74 D28 0.00608 0.01967 0.000001000.00000 75 D29 -0.16317 0.14484 0.000001000.00000 76 D30 0.05619 -0.06991 0.000001000.00000 77 D31 0.05490 -0.09146 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00443 0.00460 0.000001000.00000 80 D34 0.01235 -0.00719 0.000001000.00000 81 D35 -0.01235 0.00719 0.000001000.00000 82 D36 -0.01678 0.01179 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00443 -0.00460 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01678 -0.01179 0.000001000.00000 87 D41 -0.05619 0.06991 0.000001000.00000 88 D42 -0.05490 0.09146 0.000001000.00000 RFO step: Lambda0=9.003065306D-06 Lambda=-3.92968296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01209334 RMS(Int)= 0.00012013 Iteration 2 RMS(Cart)= 0.00010965 RMS(Int)= 0.00002742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62034 -0.00192 0.00000 -0.00063 -0.00064 2.61970 R2 2.03050 -0.00005 0.00000 0.00000 0.00000 2.03050 R3 2.03150 -0.00017 0.00000 -0.00060 -0.00060 2.03090 R4 2.61772 -0.00064 0.00000 -0.00154 -0.00154 2.61618 R5 2.03586 -0.00092 0.00000 -0.00001 -0.00001 2.03585 R6 3.93073 0.00450 0.00000 0.02257 0.02258 3.95331 R7 2.03081 -0.00010 0.00000 -0.00013 -0.00013 2.03068 R8 2.03223 -0.00039 0.00000 -0.00148 -0.00148 2.03075 R9 2.61772 -0.00064 0.00000 -0.00154 -0.00154 2.61618 R10 2.03223 -0.00039 0.00000 -0.00148 -0.00148 2.03075 R11 2.03081 -0.00010 0.00000 -0.00013 -0.00013 2.03068 R12 2.62034 -0.00192 0.00000 -0.00063 -0.00064 2.61970 R13 2.03586 -0.00092 0.00000 -0.00001 -0.00001 2.03585 R14 2.03150 -0.00017 0.00000 -0.00060 -0.00060 2.03090 R15 2.03050 -0.00005 0.00000 0.00000 0.00000 2.03050 R16 3.93354 0.00459 0.00000 0.00851 0.00850 3.94204 A1 2.08479 -0.00016 0.00000 -0.00085 -0.00086 2.08394 A2 2.06332 0.00022 0.00000 0.00192 0.00192 2.06524 A3 1.99594 0.00002 0.00000 -0.00212 -0.00212 1.99382 A4 2.09786 0.00243 0.00000 0.00864 0.00855 2.10641 A5 2.05300 -0.00109 0.00000 0.00196 0.00188 2.05488 A6 2.05515 -0.00126 0.00000 -0.00161 -0.00172 2.05343 A7 1.81602 -0.00020 0.00000 -0.00029 -0.00030 1.81572 A8 2.08504 -0.00011 0.00000 -0.00245 -0.00245 2.08259 A9 2.06320 0.00021 0.00000 0.00427 0.00427 2.06748 A10 1.76751 0.00063 0.00000 -0.00265 -0.00266 1.76485 A11 1.62308 -0.00085 0.00000 -0.00181 -0.00179 1.62129 A12 1.99301 0.00013 0.00000 0.00097 0.00096 1.99397 A13 1.81602 -0.00020 0.00000 -0.00029 -0.00030 1.81572 A14 1.62308 -0.00085 0.00000 -0.00181 -0.00179 1.62129 A15 1.76751 0.00063 0.00000 -0.00265 -0.00266 1.76485 A16 2.06320 0.00021 0.00000 0.00427 0.00427 2.06748 A17 2.08504 -0.00011 0.00000 -0.00245 -0.00245 2.08259 A18 1.99301 0.00013 0.00000 0.00097 0.00096 1.99397 A19 2.09786 0.00243 0.00000 0.00864 0.00855 2.10641 A20 2.05515 -0.00126 0.00000 -0.00161 -0.00172 2.05343 A21 2.05300 -0.00109 0.00000 0.00196 0.00188 2.05488 A22 2.06332 0.00022 0.00000 0.00192 0.00192 2.06524 A23 2.08479 -0.00016 0.00000 -0.00085 -0.00086 2.08394 A24 1.99594 0.00002 0.00000 -0.00212 -0.00212 1.99382 A25 1.81522 -0.00010 0.00000 0.00239 0.00238 1.81760 A26 1.76394 0.00072 0.00000 0.00378 0.00379 1.76774 A27 1.62259 -0.00079 0.00000 -0.00459 -0.00460 1.61800 A28 1.81522 -0.00010 0.00000 0.00239 0.00238 1.81761 A29 1.62259 -0.00079 0.00000 -0.00459 -0.00460 1.61800 A30 1.76394 0.00072 0.00000 0.00378 0.00379 1.76773 D1 3.06880 -0.00026 0.00000 -0.00029 -0.00028 3.06851 D2 0.34814 -0.00012 0.00000 -0.02313 -0.02316 0.32498 D3 -0.64531 -0.00010 0.00000 -0.00294 -0.00293 -0.64823 D4 2.91722 0.00004 0.00000 -0.02578 -0.02580 2.89142 D5 -1.12156 0.00107 0.00000 0.00768 0.00767 -1.11389 D6 -3.07437 0.00049 0.00000 0.01241 0.01241 -3.06196 D7 0.64590 0.00002 0.00000 0.00690 0.00690 0.65280 D8 1.59860 0.00097 0.00000 0.03139 0.03137 1.62997 D9 -0.35421 0.00039 0.00000 0.03612 0.03611 -0.31810 D10 -2.91713 -0.00008 0.00000 0.03061 0.03060 -2.88653 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09566 -0.00009 0.00000 0.00386 0.00386 2.09951 D13 -2.17353 -0.00007 0.00000 0.00401 0.00401 -2.16952 D14 2.17353 0.00007 0.00000 -0.00401 -0.00401 2.16952 D15 -2.01400 -0.00002 0.00000 -0.00015 -0.00015 -2.01416 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09565 0.00009 0.00000 -0.00386 -0.00386 -2.09951 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01400 0.00002 0.00000 0.00015 0.00015 2.01416 D20 1.12155 -0.00107 0.00000 -0.00768 -0.00767 1.11389 D21 -1.59860 -0.00097 0.00000 -0.03139 -0.03137 -1.62997 D22 -0.64591 -0.00002 0.00000 -0.00690 -0.00690 -0.65280 D23 2.91713 0.00008 0.00000 -0.03061 -0.03060 2.88653 D24 3.07437 -0.00049 0.00000 -0.01241 -0.01241 3.06196 D25 0.35421 -0.00039 0.00000 -0.03612 -0.03611 0.31810 D26 0.64531 0.00010 0.00000 0.00294 0.00293 0.64823 D27 -3.06880 0.00026 0.00000 0.00029 0.00028 -3.06851 D28 -2.91722 -0.00004 0.00000 0.02578 0.02580 -2.89142 D29 -0.34814 0.00012 0.00000 0.02314 0.02316 -0.32498 D30 1.12114 -0.00102 0.00000 -0.00628 -0.00629 1.11485 D31 -1.59952 -0.00088 0.00000 -0.02913 -0.02916 -1.62869 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09546 0.00004 0.00000 -0.00104 -0.00103 -2.09650 D34 2.17136 0.00010 0.00000 0.00168 0.00170 2.17306 D35 -2.17136 -0.00010 0.00000 -0.00168 -0.00170 -2.17306 D36 2.01636 -0.00006 0.00000 -0.00273 -0.00273 2.01363 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09546 -0.00004 0.00000 0.00104 0.00103 2.09650 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01636 0.00006 0.00000 0.00272 0.00273 -2.01363 D41 -1.12114 0.00102 0.00000 0.00628 0.00629 -1.11485 D42 1.59952 0.00088 0.00000 0.02913 0.02916 1.62869 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.059801 0.001800 NO RMS Displacement 0.012082 0.001200 NO Predicted change in Energy=-1.945911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657403 2.696367 0.256458 2 6 0 1.412153 1.546040 0.086489 3 6 0 0.861222 0.419816 -0.500645 4 6 0 -0.653097 -0.153539 0.823958 5 6 0 -0.588171 0.788674 1.836210 6 6 0 -0.852600 2.124646 1.577286 7 1 0 1.083872 3.535241 0.775066 8 1 0 2.267512 1.408415 0.726838 9 1 0 0.012404 0.554581 2.699423 10 1 0 -1.628807 2.363815 0.873516 11 1 0 -0.730507 2.848277 2.362137 12 1 0 -0.045393 2.963331 -0.511526 13 1 0 1.441784 -0.482816 -0.554918 14 1 0 0.173316 0.551739 -1.315633 15 1 0 -1.419524 -0.051346 0.077655 16 1 0 -0.372540 -1.169760 1.032107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386285 0.000000 3 C 2.407785 1.384425 0.000000 4 C 3.187699 2.774470 2.092002 0.000000 5 C 2.772429 2.763408 2.774470 1.384425 0.000000 6 C 2.086039 2.772429 3.187699 2.407785 1.386285 7 H 1.074495 2.130452 3.373853 4.077566 3.386057 8 H 2.114835 1.077324 2.112272 3.313470 3.125653 9 H 3.312302 3.125654 3.313471 2.112272 1.077324 10 H 2.391257 3.245860 3.444952 2.700284 2.119144 11 H 2.526511 3.386057 4.077566 3.373853 2.130452 12 H 1.074705 2.119145 2.700284 3.444952 3.245860 13 H 3.373542 2.128037 1.074590 2.529476 3.384508 14 H 2.702820 2.118796 1.074627 2.399631 3.251171 15 H 3.448989 3.251171 2.399630 1.074627 2.118796 16 H 4.075457 3.384508 2.529476 1.074590 2.128037 6 7 8 9 10 6 C 0.000000 7 H 2.526511 0.000000 8 H 3.312302 2.434485 0.000000 9 H 2.114835 3.706147 3.115387 0.000000 10 H 1.074705 2.956444 4.014425 3.049727 0.000000 11 H 1.074495 2.506528 3.706147 2.434485 1.804893 12 H 2.391257 1.804893 3.049727 4.014425 2.187456 13 H 4.075457 4.247557 2.429296 3.702709 4.424055 14 H 3.448988 3.755186 3.048153 4.018280 3.365062 15 H 2.702820 4.429106 4.018280 3.048153 2.551509 16 H 3.373542 4.931961 3.702708 2.429296 3.753599 11 12 13 14 15 11 H 0.000000 12 H 2.956443 0.000000 13 H 4.931961 3.753599 0.000000 14 H 4.429106 2.551509 1.804994 0.000000 15 H 3.755186 3.365063 2.961992 2.200478 0.000000 16 H 4.247557 4.424056 2.506454 2.961993 1.804994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043020 1.204268 0.179063 2 6 0 -1.381704 -0.000476 -0.417319 3 6 0 -1.046001 -1.203515 0.179869 4 6 0 1.046001 -1.203514 0.179869 5 6 0 1.381704 -0.000476 -0.417319 6 6 0 1.043019 1.204269 0.179063 7 1 0 -1.253264 2.124480 -0.334307 8 1 0 -1.557693 -0.001794 -1.480170 9 1 0 1.557694 -0.001793 -1.480170 10 1 0 1.093728 1.275111 1.250231 11 1 0 1.253264 2.124480 -0.334306 12 1 0 -1.093728 1.275111 1.250231 13 1 0 -1.253227 -2.123077 -0.336082 14 1 0 -1.100239 -1.276390 1.250650 15 1 0 1.100239 -1.276390 1.250650 16 1 0 1.253227 -2.123077 -0.336083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5445601 3.8533673 2.4230269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.8661676261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602340511 A.U. after 11 cycles Convg = 0.3902D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003858266 0.000292113 -0.001550945 2 6 -0.001606878 0.000482614 -0.001419577 3 6 0.004916013 0.001305259 -0.002113615 4 6 -0.002691086 -0.001574957 0.004540466 5 6 -0.001415725 0.000554981 -0.001586787 6 6 -0.001722606 -0.001820922 0.003330740 7 1 0.000260102 -0.000104191 -0.000093213 8 1 -0.000993518 0.000124152 -0.000114108 9 1 -0.000106207 0.000460106 -0.000890258 10 1 0.000348800 0.000053257 -0.000462650 11 1 -0.000056577 -0.000224094 0.000183794 12 1 -0.000461945 -0.000253712 0.000246523 13 1 0.000099268 0.000155318 -0.000075550 14 1 -0.001062169 -0.000104985 0.000738905 15 1 0.000769911 0.000588687 -0.000863651 16 1 -0.000135646 0.000066374 0.000129926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916013 RMS 0.001523586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003752852 RMS 0.000738775 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19967 0.00589 0.01376 0.01619 0.02003 Eigenvalues --- 0.03504 0.04195 0.04831 0.05330 0.05838 Eigenvalues --- 0.06161 0.06475 0.06721 0.06886 0.07076 Eigenvalues --- 0.07882 0.08133 0.08273 0.08296 0.08638 Eigenvalues --- 0.09896 0.10135 0.14819 0.14940 0.16125 Eigenvalues --- 0.16217 0.19276 0.29293 0.34436 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34476 0.34598 0.36736 0.38492 0.40542 Eigenvalues --- 0.46281 0.496021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D29 1 0.62932 -0.53659 -0.15281 0.15281 0.14967 D2 D25 D9 D27 D1 1 -0.14967 0.13014 -0.13014 0.12334 -0.12334 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 -0.11300 0.00038 -0.19967 2 R2 0.00414 0.00581 0.00000 0.00589 3 R3 0.00306 0.00637 0.00000 0.01376 4 R4 -0.05297 0.11363 0.00120 0.01619 5 R5 0.00004 -0.02146 0.00000 0.02003 6 R6 0.58390 -0.53659 -0.00003 0.03504 7 R7 -0.00404 0.00989 0.00000 0.04195 8 R8 -0.00296 0.00804 -0.00002 0.04831 9 R9 -0.05297 0.11363 0.00000 0.05330 10 R10 -0.00296 0.00804 -0.00027 0.05838 11 R11 -0.00404 0.00989 0.00000 0.06161 12 R12 0.05313 -0.11300 0.00000 0.06475 13 R13 0.00004 -0.02146 0.00000 0.06721 14 R14 0.00306 0.00637 -0.00043 0.06886 15 R15 0.00414 0.00581 -0.00029 0.07076 16 R16 -0.58199 0.62932 0.00000 0.07882 17 A1 -0.04652 0.03254 -0.00035 0.08133 18 A2 -0.01753 0.02122 0.00000 0.08273 19 A3 -0.02282 0.01237 0.00069 0.08296 20 A4 0.00015 0.06825 0.00000 0.08638 21 A5 -0.00663 -0.03660 0.00037 0.09896 22 A6 0.00667 -0.02025 -0.00001 0.10135 23 A7 -0.11025 0.09271 0.00000 0.14819 24 A8 0.04618 -0.03490 -0.00021 0.14940 25 A9 0.01759 -0.02294 0.00000 0.16125 26 A10 -0.04321 0.05391 0.00144 0.16217 27 A11 -0.00052 0.00145 0.00000 0.19276 28 A12 0.02281 -0.02566 0.00324 0.29293 29 A13 -0.11025 0.09271 0.00002 0.34436 30 A14 -0.00052 0.00145 0.00000 0.34437 31 A15 -0.04321 0.05391 0.00000 0.34437 32 A16 0.01759 -0.02294 0.00024 0.34438 33 A17 0.04618 -0.03490 0.00000 0.34441 34 A18 0.02281 -0.02566 0.00000 0.34441 35 A19 0.00015 0.06825 0.00010 0.34442 36 A20 0.00667 -0.02025 -0.00020 0.34476 37 A21 -0.00663 -0.03660 0.00000 0.34598 38 A22 -0.01753 0.02122 -0.00186 0.36736 39 A23 -0.04652 0.03254 0.00000 0.38492 40 A24 -0.02282 0.01237 0.00000 0.40542 41 A25 0.10915 -0.11514 0.00135 0.46281 42 A26 0.04317 0.00869 -0.00523 0.49602 43 A27 0.00168 -0.00961 0.000001000.00000 44 A28 0.10915 -0.11514 0.000001000.00000 45 A29 0.00168 -0.00961 0.000001000.00000 46 A30 0.04317 0.00869 0.000001000.00000 47 D1 0.16535 -0.12334 0.000001000.00000 48 D2 0.16334 -0.14967 0.000001000.00000 49 D3 -0.00383 0.00386 0.000001000.00000 50 D4 -0.00583 -0.02247 0.000001000.00000 51 D5 0.05500 -0.03750 0.000001000.00000 52 D6 0.16376 -0.15281 0.000001000.00000 53 D7 -0.00563 0.01175 0.000001000.00000 54 D8 0.05407 -0.01482 0.000001000.00000 55 D9 0.16283 -0.13014 0.000001000.00000 56 D10 -0.00657 0.03443 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00423 -0.00468 0.000001000.00000 59 D13 0.01269 -0.02271 0.000001000.00000 60 D14 -0.01270 0.02271 0.000001000.00000 61 D15 -0.01692 0.01803 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00423 0.00468 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01692 -0.01803 0.000001000.00000 66 D20 -0.05500 0.03750 0.000001000.00000 67 D21 -0.05407 0.01482 0.000001000.00000 68 D22 0.00563 -0.01175 0.000001000.00000 69 D23 0.00656 -0.03443 0.000001000.00000 70 D24 -0.16376 0.15281 0.000001000.00000 71 D25 -0.16283 0.13014 0.000001000.00000 72 D26 0.00383 -0.00386 0.000001000.00000 73 D27 -0.16535 0.12334 0.000001000.00000 74 D28 0.00583 0.02247 0.000001000.00000 75 D29 -0.16334 0.14967 0.000001000.00000 76 D30 0.05714 -0.06881 0.000001000.00000 77 D31 0.05513 -0.09514 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00403 0.00389 0.000001000.00000 80 D34 0.01273 -0.00780 0.000001000.00000 81 D35 -0.01273 0.00780 0.000001000.00000 82 D36 -0.01676 0.01169 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00403 -0.00389 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01676 -0.01169 0.000001000.00000 87 D41 -0.05714 0.06881 0.000001000.00000 88 D42 -0.05513 0.09514 0.000001000.00000 RFO step: Lambda0=7.222489465D-07 Lambda=-2.18942528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789059 RMS(Int)= 0.00005497 Iteration 2 RMS(Cart)= 0.00004867 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61970 -0.00144 0.00000 -0.00119 -0.00119 2.61851 R2 2.03050 -0.00002 0.00000 -0.00004 -0.00004 2.03046 R3 2.03090 0.00006 0.00000 0.00022 0.00022 2.03112 R4 2.61618 -0.00115 0.00000 -0.00346 -0.00346 2.61273 R5 2.03585 -0.00087 0.00000 -0.00078 -0.00078 2.03507 R6 3.95331 0.00375 0.00000 0.02638 0.02638 3.97969 R7 2.03068 -0.00007 0.00000 -0.00016 -0.00016 2.03052 R8 2.03075 0.00011 0.00000 0.00034 0.00034 2.03109 R9 2.61618 -0.00115 0.00000 -0.00346 -0.00346 2.61273 R10 2.03075 0.00011 0.00000 0.00034 0.00034 2.03109 R11 2.03068 -0.00007 0.00000 -0.00016 -0.00016 2.03052 R12 2.61970 -0.00144 0.00000 -0.00119 -0.00119 2.61851 R13 2.03585 -0.00087 0.00000 -0.00078 -0.00078 2.03507 R14 2.03090 0.00006 0.00000 0.00022 0.00022 2.03112 R15 2.03050 -0.00002 0.00000 -0.00004 -0.00004 2.03046 R16 3.94204 0.00317 0.00000 0.01585 0.01585 3.95789 A1 2.08394 -0.00018 0.00000 -0.00081 -0.00082 2.08312 A2 2.06524 0.00013 0.00000 0.00205 0.00204 2.06729 A3 1.99382 0.00014 0.00000 0.00113 0.00113 1.99495 A4 2.10641 0.00145 0.00000 0.00494 0.00488 2.11130 A5 2.05488 -0.00086 0.00000 -0.00001 -0.00007 2.05481 A6 2.05343 -0.00063 0.00000 0.00171 0.00165 2.05508 A7 1.81572 -0.00014 0.00000 -0.00166 -0.00164 1.81408 A8 2.08259 -0.00003 0.00000 0.00066 0.00064 2.08323 A9 2.06748 0.00024 0.00000 0.00484 0.00479 2.07227 A10 1.76485 0.00049 0.00000 -0.00203 -0.00203 1.76283 A11 1.62129 -0.00103 0.00000 -0.01097 -0.01096 1.61033 A12 1.99397 0.00015 0.00000 0.00246 0.00241 1.99638 A13 1.81572 -0.00014 0.00000 -0.00166 -0.00164 1.81408 A14 1.62129 -0.00103 0.00000 -0.01097 -0.01096 1.61033 A15 1.76485 0.00049 0.00000 -0.00203 -0.00203 1.76283 A16 2.06748 0.00024 0.00000 0.00484 0.00479 2.07227 A17 2.08259 -0.00003 0.00000 0.00066 0.00064 2.08323 A18 1.99397 0.00015 0.00000 0.00246 0.00241 1.99638 A19 2.10641 0.00145 0.00000 0.00494 0.00488 2.11130 A20 2.05343 -0.00063 0.00000 0.00171 0.00165 2.05508 A21 2.05488 -0.00086 0.00000 -0.00001 -0.00007 2.05481 A22 2.06524 0.00013 0.00000 0.00205 0.00204 2.06729 A23 2.08394 -0.00018 0.00000 -0.00081 -0.00082 2.08312 A24 1.99382 0.00014 0.00000 0.00113 0.00113 1.99495 A25 1.81760 0.00000 0.00000 0.00020 0.00022 1.81782 A26 1.76774 0.00046 0.00000 -0.00057 -0.00057 1.76717 A27 1.61800 -0.00064 0.00000 -0.00393 -0.00393 1.61407 A28 1.81761 0.00000 0.00000 0.00020 0.00022 1.81782 A29 1.61800 -0.00064 0.00000 -0.00393 -0.00393 1.61407 A30 1.76773 0.00046 0.00000 -0.00057 -0.00057 1.76717 D1 3.06851 -0.00016 0.00000 -0.00181 -0.00180 3.06671 D2 0.32498 0.00011 0.00000 -0.02058 -0.02058 0.30440 D3 -0.64823 0.00006 0.00000 0.00298 0.00298 -0.64525 D4 2.89142 0.00034 0.00000 -0.01579 -0.01579 2.87563 D5 -1.11389 0.00072 0.00000 0.00178 0.00178 -1.11211 D6 -3.06196 0.00022 0.00000 0.00515 0.00515 -3.05681 D7 0.65280 -0.00050 0.00000 -0.01056 -0.01058 0.64222 D8 1.62997 0.00039 0.00000 0.02016 0.02017 1.65014 D9 -0.31810 -0.00011 0.00000 0.02353 0.02355 -0.29456 D10 -2.88653 -0.00083 0.00000 0.00782 0.00782 -2.87871 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09951 -0.00011 0.00000 0.00124 0.00125 2.10077 D13 -2.16952 -0.00012 0.00000 0.00083 0.00084 -2.16867 D14 2.16952 0.00012 0.00000 -0.00083 -0.00084 2.16867 D15 -2.01416 0.00002 0.00000 0.00041 0.00041 -2.01375 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09951 0.00011 0.00000 -0.00124 -0.00125 -2.10077 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01416 -0.00002 0.00000 -0.00042 -0.00041 2.01375 D20 1.11389 -0.00072 0.00000 -0.00178 -0.00178 1.11211 D21 -1.62997 -0.00039 0.00000 -0.02016 -0.02017 -1.65014 D22 -0.65280 0.00050 0.00000 0.01056 0.01058 -0.64222 D23 2.88653 0.00083 0.00000 -0.00782 -0.00782 2.87871 D24 3.06196 -0.00022 0.00000 -0.00515 -0.00515 3.05681 D25 0.31810 0.00011 0.00000 -0.02353 -0.02355 0.29456 D26 0.64823 -0.00006 0.00000 -0.00298 -0.00298 0.64525 D27 -3.06851 0.00016 0.00000 0.00181 0.00181 -3.06671 D28 -2.89142 -0.00034 0.00000 0.01579 0.01579 -2.87563 D29 -0.32498 -0.00011 0.00000 0.02058 0.02058 -0.30440 D30 1.11485 -0.00065 0.00000 -0.00084 -0.00084 1.11401 D31 -1.62869 -0.00038 0.00000 -0.01961 -0.01961 -1.64829 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09650 0.00006 0.00000 -0.00094 -0.00094 -2.09744 D34 2.17306 0.00000 0.00000 -0.00107 -0.00107 2.17198 D35 -2.17306 0.00000 0.00000 0.00107 0.00107 -2.17199 D36 2.01363 0.00006 0.00000 0.00013 0.00013 2.01376 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09650 -0.00006 0.00000 0.00094 0.00094 2.09744 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01363 -0.00006 0.00000 -0.00013 -0.00013 -2.01376 D41 -1.11485 0.00065 0.00000 0.00084 0.00084 -1.11401 D42 1.62869 0.00038 0.00000 0.01961 0.01961 1.64830 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.039076 0.001800 NO RMS Displacement 0.007894 0.001200 NO Predicted change in Energy=-1.098385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660748 2.698014 0.254373 2 6 0 1.413375 1.547466 0.081666 3 6 0 0.866702 0.421093 -0.504850 4 6 0 -0.657721 -0.156087 0.828590 5 6 0 -0.593216 0.787726 1.836869 6 6 0 -0.855325 2.123995 1.580511 7 1 0 1.089229 3.534468 0.775187 8 1 0 2.279310 1.416323 0.708320 9 1 0 -0.008274 0.550193 2.709312 10 1 0 -1.628833 2.367866 0.875207 11 1 0 -0.730345 2.845536 2.366804 12 1 0 -0.045450 2.967369 -0.509809 13 1 0 1.447714 -0.481379 -0.555133 14 1 0 0.170316 0.546166 -1.313930 15 1 0 -1.415608 -0.054299 0.073306 16 1 0 -0.373593 -1.170967 1.037997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385653 0.000000 3 C 2.408984 1.382595 0.000000 4 C 3.195931 2.783779 2.105959 0.000000 5 C 2.779554 2.772065 2.783779 1.382595 0.000000 6 C 2.094425 2.779554 3.195932 2.408984 1.385653 7 H 1.074476 2.129370 3.373591 4.083488 3.391515 8 H 2.113892 1.076911 2.111333 3.333630 3.149628 9 H 3.329783 3.149629 3.333630 2.111333 1.076911 10 H 2.395123 3.249276 3.452850 2.704731 2.119939 11 H 2.533627 3.391515 4.083488 3.373591 2.129370 12 H 1.074822 2.119939 2.704731 3.452849 3.249275 13 H 3.373893 2.126712 1.074505 2.540347 3.390825 14 H 2.707498 2.120256 1.074806 2.401915 3.250979 15 H 3.452429 3.250979 2.401915 1.074806 2.120256 16 H 4.080801 3.390826 2.540347 1.074505 2.126712 6 7 8 9 10 6 C 0.000000 7 H 2.533627 0.000000 8 H 3.329782 2.430493 0.000000 9 H 2.113892 3.721727 3.160252 0.000000 10 H 1.074822 2.959531 4.025775 3.048621 0.000000 11 H 1.074476 2.513706 3.721725 2.430493 1.805633 12 H 2.395124 1.805633 3.048621 4.025776 2.187413 13 H 4.080801 4.245620 2.426755 3.720302 4.430487 14 H 3.452430 3.760154 3.048692 4.027206 3.368657 15 H 2.707498 4.432391 4.027206 3.048692 2.560350 16 H 3.373893 4.934575 3.720303 2.426755 3.758386 11 12 13 14 15 11 H 0.000000 12 H 2.959532 0.000000 13 H 4.934574 3.758385 0.000000 14 H 4.432392 2.560350 1.806480 0.000000 15 H 3.760154 3.368655 2.962423 2.190921 0.000000 16 H 4.245620 4.430486 2.516100 2.962422 1.806480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047212 1.204930 0.178215 2 6 0 -1.386033 -0.000675 -0.414873 3 6 0 -1.052980 -1.204047 0.178877 4 6 0 1.052979 -1.204048 0.178877 5 6 0 1.386033 -0.000676 -0.414873 6 6 0 1.047213 1.204929 0.178214 7 1 0 -1.256852 2.123400 -0.338469 8 1 0 -1.580126 -0.000988 -1.474149 9 1 0 1.580126 -0.000990 -1.474148 10 1 0 1.093707 1.279459 1.249441 11 1 0 1.256854 2.123399 -0.338470 12 1 0 -1.093706 1.279459 1.249441 13 1 0 -1.258051 -2.122220 -0.340224 14 1 0 -1.095462 -1.280890 1.250090 15 1 0 1.095460 -1.280891 1.250091 16 1 0 1.258049 -2.122221 -0.340223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5444728 3.8266196 2.4101922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.5828536816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602502462 A.U. after 11 cycles Convg = 0.2337D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847244 0.000694948 -0.000497640 2 6 -0.000700341 0.000005937 -0.001900767 3 6 0.004500391 0.001094455 -0.002152416 4 6 -0.002623094 -0.001602652 0.004078627 5 6 -0.001711146 -0.000376776 -0.001016602 6 6 -0.000820477 -0.000315108 0.001835866 7 1 0.000269836 0.000017665 -0.000339812 8 1 -0.001242854 -0.000304455 0.000649580 9 1 0.000775856 0.000459872 -0.001116220 10 1 0.000466024 -0.000004681 -0.000348818 11 1 -0.000331457 -0.000209990 0.000186139 12 1 -0.000340232 -0.000309938 0.000356429 13 1 0.000100713 0.000195303 -0.000331689 14 1 -0.000692228 0.000023087 0.000942665 15 1 0.000888130 0.000621446 -0.000439706 16 1 -0.000386365 0.000010885 0.000094366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500391 RMS 0.001265637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003578526 RMS 0.000584829 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20092 0.00587 0.01376 0.01515 0.01987 Eigenvalues --- 0.03579 0.04164 0.04976 0.05311 0.05813 Eigenvalues --- 0.06185 0.06454 0.06700 0.06771 0.07046 Eigenvalues --- 0.07874 0.08032 0.08229 0.08288 0.08658 Eigenvalues --- 0.09871 0.10111 0.14919 0.15047 0.15911 Eigenvalues --- 0.16103 0.19287 0.27669 0.34436 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34447 Eigenvalues --- 0.34478 0.34598 0.36352 0.38520 0.40564 Eigenvalues --- 0.45886 0.477471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D6 D24 D25 1 0.61792 -0.55456 -0.15703 0.15703 0.14681 D9 D2 D29 D27 D1 1 -0.14681 -0.13511 0.13511 0.12159 -0.12159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.11247 -0.00107 -0.20092 2 R2 0.00418 0.00576 0.00000 0.00587 3 R3 0.00310 0.00647 0.00000 0.01376 4 R4 -0.05288 0.11618 0.00134 0.01515 5 R5 0.00007 -0.02041 0.00000 0.01987 6 R6 0.58470 -0.55456 -0.00047 0.03579 7 R7 -0.00401 0.00998 0.00000 0.04164 8 R8 -0.00292 0.00849 0.00020 0.04976 9 R9 -0.05288 0.11618 0.00000 0.05311 10 R10 -0.00292 0.00849 0.00012 0.05813 11 R11 -0.00401 0.00998 0.00000 0.06185 12 R12 0.05319 -0.11247 0.00000 0.06454 13 R13 0.00007 -0.02041 0.00000 0.06700 14 R14 0.00310 0.00647 0.00035 0.06771 15 R15 0.00418 0.00576 -0.00016 0.07046 16 R16 -0.58139 0.61792 0.00000 0.07874 17 A1 -0.04633 0.03365 0.00051 0.08032 18 A2 -0.01724 0.02000 0.00020 0.08229 19 A3 -0.02256 0.01270 0.00000 0.08288 20 A4 0.00023 0.06195 0.00000 0.08658 21 A5 -0.00666 -0.03570 0.00030 0.09871 22 A6 0.00674 -0.01993 0.00006 0.10111 23 A7 -0.11078 0.09229 0.00000 0.14919 24 A8 0.04558 -0.03381 -0.00006 0.15047 25 A9 0.01644 -0.02412 0.00107 0.15911 26 A10 -0.04319 0.05252 0.00000 0.16103 27 A11 0.00038 0.00698 0.00000 0.19287 28 A12 0.02204 -0.02523 0.00344 0.27669 29 A13 -0.11078 0.09230 0.00000 0.34436 30 A14 0.00038 0.00697 0.00000 0.34437 31 A15 -0.04319 0.05252 0.00000 0.34437 32 A16 0.01644 -0.02412 -0.00005 0.34440 33 A17 0.04558 -0.03381 0.00000 0.34441 34 A18 0.02204 -0.02523 0.00000 0.34441 35 A19 0.00023 0.06195 -0.00026 0.34447 36 A20 0.00674 -0.01993 -0.00009 0.34478 37 A21 -0.00666 -0.03570 0.00000 0.34598 38 A22 -0.01724 0.02000 -0.00175 0.36352 39 A23 -0.04633 0.03365 0.00000 0.38520 40 A24 -0.02256 0.01270 0.00000 0.40564 41 A25 0.10886 -0.11686 -0.00128 0.45886 42 A26 0.04341 0.00594 -0.00293 0.47747 43 A27 0.00170 -0.00638 0.000001000.00000 44 A28 0.10886 -0.11686 0.000001000.00000 45 A29 0.00170 -0.00638 0.000001000.00000 46 A30 0.04341 0.00594 0.000001000.00000 47 D1 0.16591 -0.12159 0.000001000.00000 48 D2 0.16360 -0.13511 0.000001000.00000 49 D3 -0.00342 0.00738 0.000001000.00000 50 D4 -0.00573 -0.00614 0.000001000.00000 51 D5 0.05387 -0.04327 0.000001000.00000 52 D6 0.16323 -0.15703 0.000001000.00000 53 D7 -0.00672 0.01223 0.000001000.00000 54 D8 0.05337 -0.03305 0.000001000.00000 55 D9 0.16273 -0.14681 0.000001000.00000 56 D10 -0.00722 0.02245 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00384 -0.00546 0.000001000.00000 59 D13 0.01302 -0.02262 0.000001000.00000 60 D14 -0.01302 0.02262 0.000001000.00000 61 D15 -0.01686 0.01716 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00384 0.00546 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01686 -0.01716 0.000001000.00000 66 D20 -0.05387 0.04327 0.000001000.00000 67 D21 -0.05337 0.03305 0.000001000.00000 68 D22 0.00672 -0.01223 0.000001000.00000 69 D23 0.00722 -0.02245 0.000001000.00000 70 D24 -0.16323 0.15703 0.000001000.00000 71 D25 -0.16273 0.14681 0.000001000.00000 72 D26 0.00342 -0.00738 0.000001000.00000 73 D27 -0.16591 0.12159 0.000001000.00000 74 D28 0.00573 0.00614 0.000001000.00000 75 D29 -0.16360 0.13511 0.000001000.00000 76 D30 0.05767 -0.06310 0.000001000.00000 77 D31 0.05536 -0.07662 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00385 0.00401 0.000001000.00000 80 D34 0.01280 -0.00838 0.000001000.00000 81 D35 -0.01280 0.00838 0.000001000.00000 82 D36 -0.01664 0.01239 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00385 -0.00401 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01664 -0.01238 0.000001000.00000 87 D41 -0.05767 0.06310 0.000001000.00000 88 D42 -0.05536 0.07662 0.000001000.00000 RFO step: Lambda0=5.707073533D-06 Lambda=-2.10527638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00666973 RMS(Int)= 0.00005957 Iteration 2 RMS(Cart)= 0.00005283 RMS(Int)= 0.00003565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61851 -0.00030 0.00000 0.00032 0.00032 2.61883 R2 2.03046 -0.00004 0.00000 -0.00021 -0.00021 2.03025 R3 2.03112 -0.00011 0.00000 -0.00046 -0.00046 2.03066 R4 2.61273 -0.00110 0.00000 -0.00379 -0.00379 2.60893 R5 2.03507 -0.00058 0.00000 -0.00074 -0.00074 2.03432 R6 3.97969 0.00358 0.00000 0.03407 0.03407 4.01375 R7 2.03052 -0.00009 0.00000 -0.00030 -0.00030 2.03022 R8 2.03109 -0.00026 0.00000 -0.00117 -0.00117 2.02992 R9 2.61273 -0.00110 0.00000 -0.00379 -0.00379 2.60893 R10 2.03109 -0.00026 0.00000 -0.00117 -0.00117 2.02992 R11 2.03052 -0.00009 0.00000 -0.00030 -0.00030 2.03022 R12 2.61851 -0.00030 0.00000 0.00032 0.00032 2.61883 R13 2.03507 -0.00058 0.00000 -0.00074 -0.00074 2.03432 R14 2.03112 -0.00011 0.00000 -0.00046 -0.00046 2.03066 R15 2.03046 -0.00004 0.00000 -0.00021 -0.00021 2.03025 R16 3.95789 0.00159 0.00000 0.03084 0.03084 3.98873 A1 2.08312 -0.00013 0.00000 0.00080 0.00075 2.08387 A2 2.06729 0.00008 0.00000 0.00347 0.00344 2.07073 A3 1.99495 0.00008 0.00000 0.00288 0.00286 1.99781 A4 2.11130 0.00129 0.00000 0.00814 0.00807 2.11936 A5 2.05481 -0.00069 0.00000 -0.00101 -0.00112 2.05369 A6 2.05508 -0.00067 0.00000 0.00092 0.00082 2.05590 A7 1.81408 -0.00033 0.00000 -0.00597 -0.00593 1.80815 A8 2.08323 0.00010 0.00000 0.00435 0.00431 2.08754 A9 2.07227 0.00006 0.00000 0.00284 0.00273 2.07500 A10 1.76283 0.00048 0.00000 0.00082 0.00083 1.76365 A11 1.61033 -0.00065 0.00000 -0.01343 -0.01344 1.59689 A12 1.99638 0.00010 0.00000 0.00254 0.00250 1.99888 A13 1.81408 -0.00033 0.00000 -0.00597 -0.00593 1.80815 A14 1.61033 -0.00065 0.00000 -0.01343 -0.01344 1.59689 A15 1.76283 0.00048 0.00000 0.00082 0.00083 1.76365 A16 2.07227 0.00006 0.00000 0.00284 0.00273 2.07500 A17 2.08323 0.00010 0.00000 0.00435 0.00431 2.08754 A18 1.99638 0.00010 0.00000 0.00254 0.00250 1.99888 A19 2.11130 0.00129 0.00000 0.00814 0.00807 2.11936 A20 2.05508 -0.00067 0.00000 0.00092 0.00082 2.05590 A21 2.05481 -0.00069 0.00000 -0.00101 -0.00112 2.05369 A22 2.06729 0.00008 0.00000 0.00347 0.00344 2.07073 A23 2.08312 -0.00013 0.00000 0.00080 0.00075 2.08387 A24 1.99495 0.00008 0.00000 0.00288 0.00286 1.99781 A25 1.81782 -0.00001 0.00000 -0.00571 -0.00567 1.81215 A26 1.76717 0.00034 0.00000 -0.00451 -0.00454 1.76262 A27 1.61407 -0.00038 0.00000 -0.00247 -0.00246 1.61161 A28 1.81782 -0.00001 0.00000 -0.00571 -0.00567 1.81215 A29 1.61407 -0.00038 0.00000 -0.00247 -0.00246 1.61161 A30 1.76717 0.00034 0.00000 -0.00451 -0.00454 1.76262 D1 3.06671 0.00005 0.00000 -0.00168 -0.00168 3.06503 D2 0.30440 0.00043 0.00000 -0.02543 -0.02542 0.27898 D3 -0.64525 0.00013 0.00000 0.01272 0.01273 -0.63252 D4 2.87563 0.00051 0.00000 -0.01102 -0.01101 2.86461 D5 -1.11211 0.00046 0.00000 -0.00748 -0.00750 -1.11961 D6 -3.05681 0.00005 0.00000 -0.00644 -0.00645 -3.06325 D7 0.64222 -0.00050 0.00000 -0.02612 -0.02615 0.61607 D8 1.65014 0.00007 0.00000 0.01586 0.01588 1.66601 D9 -0.29456 -0.00034 0.00000 0.01690 0.01692 -0.27763 D10 -2.87871 -0.00088 0.00000 -0.00278 -0.00278 -2.88150 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10077 -0.00020 0.00000 -0.00235 -0.00230 2.09847 D13 -2.16867 -0.00018 0.00000 -0.00276 -0.00274 -2.17141 D14 2.16867 0.00018 0.00000 0.00276 0.00273 2.17140 D15 -2.01375 -0.00002 0.00000 0.00041 0.00043 -2.01331 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10077 0.00020 0.00000 0.00234 0.00229 -2.09847 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01375 0.00002 0.00000 -0.00042 -0.00044 2.01331 D20 1.11211 -0.00046 0.00000 0.00749 0.00750 1.11961 D21 -1.65014 -0.00007 0.00000 -0.01585 -0.01587 -1.66601 D22 -0.64222 0.00050 0.00000 0.02613 0.02616 -0.61607 D23 2.87871 0.00088 0.00000 0.00278 0.00278 2.88150 D24 3.05681 -0.00005 0.00000 0.00644 0.00645 3.06326 D25 0.29456 0.00034 0.00000 -0.01690 -0.01692 0.27763 D26 0.64525 -0.00013 0.00000 -0.01272 -0.01273 0.63252 D27 -3.06671 -0.00005 0.00000 0.00169 0.00168 -3.06503 D28 -2.87563 -0.00051 0.00000 0.01102 0.01101 -2.86461 D29 -0.30440 -0.00043 0.00000 0.02543 0.02543 -0.27898 D30 1.11401 -0.00030 0.00000 0.00760 0.00762 1.12163 D31 -1.64829 0.00008 0.00000 -0.01614 -0.01613 -1.66442 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09744 0.00004 0.00000 -0.00174 -0.00174 -2.09918 D34 2.17198 0.00000 0.00000 -0.00348 -0.00347 2.16852 D35 -2.17199 0.00000 0.00000 0.00347 0.00346 -2.16853 D36 2.01376 0.00004 0.00000 0.00173 0.00172 2.01548 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09744 -0.00004 0.00000 0.00174 0.00174 2.09918 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01376 -0.00004 0.00000 -0.00174 -0.00173 -2.01549 D41 -1.11401 0.00030 0.00000 -0.00760 -0.00762 -1.12163 D42 1.64830 -0.00008 0.00000 0.01614 0.01613 1.66443 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.022592 0.001800 NO RMS Displacement 0.006689 0.001200 NO Predicted change in Energy=-1.032750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665699 2.702028 0.248881 2 6 0 1.412871 1.547153 0.080049 3 6 0 0.874455 0.421202 -0.510174 4 6 0 -0.663017 -0.160917 0.834679 5 6 0 -0.594550 0.787098 1.835977 6 6 0 -0.862188 2.123536 1.585356 7 1 0 1.093886 3.534904 0.775409 8 1 0 2.285466 1.421543 0.697859 9 1 0 -0.020229 0.548552 2.714693 10 1 0 -1.633790 2.370800 0.879513 11 1 0 -0.730534 2.844135 2.371272 12 1 0 -0.042432 2.973321 -0.512483 13 1 0 1.455783 -0.480835 -0.561239 14 1 0 0.167725 0.542132 -1.310042 15 1 0 -1.410320 -0.055345 0.070300 16 1 0 -0.379797 -1.175825 1.044370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385823 0.000000 3 C 2.412864 1.380587 0.000000 4 C 3.210156 2.792182 2.123986 0.000000 5 C 2.788200 2.773212 2.792182 1.380587 0.000000 6 C 2.110747 2.788199 3.210158 2.412864 1.385823 7 H 1.074365 2.129890 3.375798 4.092594 3.395005 8 H 2.113024 1.076518 2.109734 3.349098 3.161064 9 H 3.344874 3.161065 3.349096 2.109734 1.076518 10 H 2.407293 3.255715 3.467486 2.711827 2.122017 11 H 2.544445 3.395003 4.092593 3.375798 2.129890 12 H 1.074581 2.122017 2.711826 3.467480 3.255713 13 H 3.378039 2.127400 1.074347 2.557391 3.399730 14 H 2.709865 2.119625 1.074189 2.405045 3.246307 15 H 3.456133 3.246306 2.405045 1.074189 2.119624 16 H 4.094338 3.399732 2.557391 1.074347 2.127400 6 7 8 9 10 6 C 0.000000 7 H 2.544445 0.000000 8 H 3.344872 2.427380 0.000000 9 H 2.113024 3.731002 3.185273 0.000000 10 H 1.074581 2.967523 4.036664 3.048287 0.000000 11 H 1.074365 2.520407 3.730996 2.427379 1.807004 12 H 2.407293 1.807004 3.048287 4.036665 2.198432 13 H 4.094338 4.247795 2.427498 3.737644 4.444441 14 H 3.456138 3.763451 3.047927 4.029127 3.373965 15 H 2.709865 4.433748 4.029127 3.047927 2.567284 16 H 3.378039 4.943182 3.737648 2.427498 3.765399 11 12 13 14 15 11 H 0.000000 12 H 2.967527 0.000000 13 H 4.943179 3.765398 0.000000 14 H 4.433752 2.567283 1.807281 0.000000 15 H 3.763451 3.373955 2.965540 2.180034 0.000000 16 H 4.247795 4.444436 2.535812 2.965537 1.807281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055372 1.207044 0.178044 2 6 0 -1.386606 -0.001532 -0.413677 3 6 0 -1.061995 -1.205811 0.178236 4 6 0 1.061991 -1.205813 0.178238 5 6 0 1.386606 -0.001537 -0.413677 6 6 0 1.055376 1.207041 0.178042 7 1 0 -1.260201 2.123460 -0.343957 8 1 0 -1.592636 -0.000927 -1.470295 9 1 0 1.592637 -0.000936 -1.470294 10 1 0 1.099219 1.285448 1.248861 11 1 0 1.260206 2.123455 -0.343963 12 1 0 -1.099213 1.285447 1.248864 13 1 0 -1.267909 -2.124326 -0.339597 14 1 0 -1.090020 -1.281820 1.249365 15 1 0 1.090014 -1.281819 1.249368 16 1 0 1.267903 -2.124330 -0.339592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352846 3.7978157 2.3949583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.1974065917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602623738 A.U. after 11 cycles Convg = 0.2112D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108461 -0.000717735 0.001030122 2 6 0.000715885 0.000815294 -0.002949372 3 6 0.003599122 0.001402287 -0.001672434 4 6 -0.002262058 -0.000816880 0.003454434 5 6 -0.003061393 -0.000614862 0.000354690 6 6 0.001223875 -0.000295406 0.000054451 7 1 0.000428023 0.000078260 -0.000704570 8 1 -0.001378119 -0.000645697 0.001315160 9 1 0.001527846 0.000454565 -0.001226737 10 1 0.000480085 0.000013798 -0.000444602 11 1 -0.000697476 -0.000347849 0.000279888 12 1 -0.000436031 -0.000333032 0.000356750 13 1 0.000133564 0.000291752 -0.000144196 14 1 -0.000550855 0.000100878 0.000476749 15 1 0.000423386 0.000469734 -0.000375444 16 1 -0.000254316 0.000144892 0.000195112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599122 RMS 0.001207715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003500758 RMS 0.000535128 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20350 0.00586 0.01386 0.01887 0.01968 Eigenvalues --- 0.02831 0.04113 0.04933 0.05290 0.05810 Eigenvalues --- 0.06226 0.06431 0.06650 0.06695 0.07039 Eigenvalues --- 0.07867 0.07927 0.08212 0.08284 0.08667 Eigenvalues --- 0.09814 0.10064 0.15045 0.15180 0.15714 Eigenvalues --- 0.16005 0.19272 0.26107 0.34436 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34443 Eigenvalues --- 0.34480 0.34598 0.36064 0.38535 0.40584 Eigenvalues --- 0.45353 0.470501000.000001000.000001000.00000 Eigenvalues --- 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 D9 D25 D6 1 0.59906 -0.57599 0.17477 -0.17477 0.15219 D24 R9 R4 D1 D27 1 -0.15219 -0.12159 -0.12159 0.11853 -0.11853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.11086 0.00246 -0.20350 2 R2 0.00417 -0.00613 0.00000 0.00586 3 R3 0.00309 -0.00685 0.00000 0.01386 4 R4 -0.05292 -0.12159 0.00047 0.01887 5 R5 0.00006 0.01963 0.00000 0.01968 6 R6 0.58444 0.59906 -0.00098 0.02831 7 R7 -0.00402 -0.01050 0.00000 0.04113 8 R8 -0.00293 -0.00929 -0.00011 0.04933 9 R9 -0.05292 -0.12159 0.00000 0.05290 10 R10 -0.00293 -0.00929 0.00016 0.05810 11 R11 -0.00402 -0.01050 0.00000 0.06226 12 R12 0.05319 0.11086 0.00000 0.06431 13 R13 0.00006 0.01963 0.00000 0.06650 14 R14 0.00309 -0.00685 -0.00024 0.06695 15 R15 0.00417 -0.00613 -0.00039 0.07039 16 R16 -0.58170 -0.57599 0.00000 0.07867 17 A1 -0.04532 -0.03287 0.00048 0.07927 18 A2 -0.01655 -0.01485 -0.00002 0.08212 19 A3 -0.02203 -0.00893 0.00000 0.08284 20 A4 0.00011 -0.05280 0.00000 0.08667 21 A5 -0.00680 0.03535 0.00027 0.09814 22 A6 0.00691 0.02214 -0.00006 0.10064 23 A7 -0.11065 -0.09815 0.00000 0.15045 24 A8 0.04489 0.03703 0.00012 0.15180 25 A9 0.01484 0.02706 0.00191 0.15714 26 A10 -0.04294 -0.05114 0.00000 0.16005 27 A11 0.00056 -0.02466 0.00000 0.19272 28 A12 0.02111 0.02742 0.00202 0.26107 29 A13 -0.11065 -0.09815 -0.00003 0.34436 30 A14 0.00056 -0.02466 0.00000 0.34437 31 A15 -0.04294 -0.05114 0.00000 0.34437 32 A16 0.01484 0.02706 -0.00005 0.34440 33 A17 0.04489 0.03703 0.00000 0.34441 34 A18 0.02111 0.02742 0.00000 0.34441 35 A19 0.00011 -0.05280 -0.00003 0.34443 36 A20 0.00691 0.02214 0.00022 0.34480 37 A21 -0.00680 0.03535 0.00000 0.34598 38 A22 -0.01655 -0.01485 -0.00070 0.36064 39 A23 -0.04532 -0.03287 0.00000 0.38535 40 A24 -0.02203 -0.00893 0.00000 0.40584 41 A25 0.10906 0.11151 -0.00229 0.45353 42 A26 0.04359 -0.01015 -0.00197 0.47050 43 A27 0.00113 0.00122 0.000001000.00000 44 A28 0.10906 0.11151 0.000001000.00000 45 A29 0.00113 0.00122 0.000001000.00000 46 A30 0.04359 -0.01015 0.000001000.00000 47 D1 0.16592 0.11853 0.000001000.00000 48 D2 0.16386 0.09853 0.000001000.00000 49 D3 -0.00399 0.00565 0.000001000.00000 50 D4 -0.00605 -0.01435 0.000001000.00000 51 D5 0.05385 0.03709 0.000001000.00000 52 D6 0.16374 0.15219 0.000001000.00000 53 D7 -0.00683 -0.04200 0.000001000.00000 54 D8 0.05322 0.05967 0.000001000.00000 55 D9 0.16312 0.17477 0.000001000.00000 56 D10 -0.00745 -0.01942 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00330 0.00413 0.000001000.00000 59 D13 0.01327 0.02042 0.000001000.00000 60 D14 -0.01327 -0.02043 0.000001000.00000 61 D15 -0.01657 -0.01629 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00330 -0.00414 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01657 0.01629 0.000001000.00000 66 D20 -0.05384 -0.03709 0.000001000.00000 67 D21 -0.05323 -0.05967 0.000001000.00000 68 D22 0.00683 0.04201 0.000001000.00000 69 D23 0.00745 0.01942 0.000001000.00000 70 D24 -0.16374 -0.15219 0.000001000.00000 71 D25 -0.16312 -0.17477 0.000001000.00000 72 D26 0.00399 -0.00565 0.000001000.00000 73 D27 -0.16592 -0.11853 0.000001000.00000 74 D28 0.00605 0.01436 0.000001000.00000 75 D29 -0.16386 -0.09853 0.000001000.00000 76 D30 0.05710 0.06892 0.000001000.00000 77 D31 0.05504 0.04892 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00384 -0.00612 0.000001000.00000 80 D34 0.01254 0.00417 0.000001000.00000 81 D35 -0.01254 -0.00418 0.000001000.00000 82 D36 -0.01637 -0.01030 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00384 0.00611 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01637 0.01029 0.000001000.00000 87 D41 -0.05710 -0.06892 0.000001000.00000 88 D42 -0.05504 -0.04891 0.000001000.00000 RFO step: Lambda0=2.982423312D-05 Lambda=-1.12975150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353302 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61883 -0.00075 0.00000 -0.00226 -0.00226 2.61657 R2 2.03025 -0.00011 0.00000 -0.00034 -0.00034 2.02991 R3 2.03066 -0.00005 0.00000 -0.00010 -0.00010 2.03056 R4 2.60893 -0.00131 0.00000 -0.00083 -0.00083 2.60810 R5 2.03432 -0.00029 0.00000 0.00009 0.00009 2.03442 R6 4.01375 0.00350 0.00000 0.00892 0.00892 4.02267 R7 2.03022 -0.00017 0.00000 -0.00033 -0.00033 2.02989 R8 2.02992 0.00002 0.00000 0.00015 0.00015 2.03007 R9 2.60893 -0.00131 0.00000 -0.00083 -0.00083 2.60810 R10 2.02992 0.00002 0.00000 0.00015 0.00015 2.03007 R11 2.03022 -0.00017 0.00000 -0.00033 -0.00033 2.02989 R12 2.61883 -0.00075 0.00000 -0.00226 -0.00226 2.61657 R13 2.03432 -0.00029 0.00000 0.00009 0.00009 2.03442 R14 2.03066 -0.00005 0.00000 -0.00010 -0.00010 2.03056 R15 2.03025 -0.00011 0.00000 -0.00034 -0.00034 2.02991 R16 3.98873 0.00012 0.00000 0.02163 0.02163 4.01036 A1 2.08387 -0.00026 0.00000 0.00071 0.00069 2.08456 A2 2.07073 0.00004 0.00000 0.00180 0.00179 2.07252 A3 1.99781 0.00008 0.00000 0.00271 0.00270 2.00051 A4 2.11936 0.00023 0.00000 -0.00096 -0.00097 2.11840 A5 2.05369 -0.00021 0.00000 -0.00042 -0.00042 2.05327 A6 2.05590 -0.00022 0.00000 0.00077 0.00077 2.05668 A7 1.80815 -0.00019 0.00000 -0.00098 -0.00099 1.80716 A8 2.08754 -0.00004 0.00000 0.00093 0.00093 2.08847 A9 2.07500 0.00002 0.00000 0.00033 0.00032 2.07532 A10 1.76365 0.00037 0.00000 0.00084 0.00085 1.76450 A11 1.59689 -0.00042 0.00000 -0.00482 -0.00482 1.59207 A12 1.99888 0.00014 0.00000 0.00122 0.00122 2.00010 A13 1.80815 -0.00019 0.00000 -0.00098 -0.00099 1.80716 A14 1.59689 -0.00042 0.00000 -0.00482 -0.00481 1.59207 A15 1.76365 0.00037 0.00000 0.00084 0.00085 1.76450 A16 2.07500 0.00002 0.00000 0.00033 0.00032 2.07532 A17 2.08754 -0.00004 0.00000 0.00093 0.00093 2.08847 A18 1.99888 0.00014 0.00000 0.00122 0.00122 2.00010 A19 2.11936 0.00023 0.00000 -0.00096 -0.00097 2.11840 A20 2.05590 -0.00022 0.00000 0.00077 0.00077 2.05668 A21 2.05369 -0.00021 0.00000 -0.00042 -0.00042 2.05327 A22 2.07073 0.00004 0.00000 0.00180 0.00179 2.07252 A23 2.08387 -0.00026 0.00000 0.00071 0.00069 2.08456 A24 1.99781 0.00008 0.00000 0.00271 0.00270 2.00051 A25 1.81215 0.00043 0.00000 -0.00334 -0.00335 1.80880 A26 1.76262 0.00026 0.00000 -0.00392 -0.00392 1.75871 A27 1.61161 -0.00044 0.00000 -0.00230 -0.00230 1.60931 A28 1.81215 0.00043 0.00000 -0.00334 -0.00335 1.80880 A29 1.61161 -0.00044 0.00000 -0.00230 -0.00230 1.60931 A30 1.76262 0.00026 0.00000 -0.00392 -0.00392 1.75871 D1 3.06503 0.00027 0.00000 -0.00239 -0.00240 3.06264 D2 0.27898 0.00097 0.00000 -0.00062 -0.00062 0.27836 D3 -0.63252 0.00002 0.00000 0.00862 0.00862 -0.62390 D4 2.86461 0.00073 0.00000 0.01039 0.01039 2.87501 D5 -1.11961 0.00054 0.00000 -0.00568 -0.00568 -1.12528 D6 -3.06325 0.00023 0.00000 -0.00648 -0.00648 -3.06973 D7 0.61607 -0.00006 0.00000 -0.01189 -0.01189 0.60418 D8 1.66601 -0.00016 0.00000 -0.00769 -0.00769 1.65833 D9 -0.27763 -0.00047 0.00000 -0.00849 -0.00849 -0.28612 D10 -2.88150 -0.00077 0.00000 -0.01390 -0.01390 -2.89540 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09847 -0.00013 0.00000 -0.00125 -0.00125 2.09722 D13 -2.17141 -0.00004 0.00000 -0.00099 -0.00099 -2.17240 D14 2.17140 0.00004 0.00000 0.00099 0.00099 2.17239 D15 -2.01331 -0.00009 0.00000 -0.00026 -0.00026 -2.01357 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09847 0.00013 0.00000 0.00125 0.00124 -2.09723 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01331 0.00009 0.00000 0.00026 0.00026 2.01356 D20 1.11961 -0.00054 0.00000 0.00568 0.00568 1.12529 D21 -1.66601 0.00016 0.00000 0.00769 0.00769 -1.65832 D22 -0.61607 0.00006 0.00000 0.01189 0.01189 -0.60417 D23 2.88150 0.00077 0.00000 0.01390 0.01390 2.89540 D24 3.06326 -0.00023 0.00000 0.00648 0.00648 3.06974 D25 0.27763 0.00047 0.00000 0.00849 0.00849 0.28613 D26 0.63252 -0.00002 0.00000 -0.00861 -0.00862 0.62390 D27 -3.06503 -0.00027 0.00000 0.00239 0.00240 -3.06263 D28 -2.86461 -0.00073 0.00000 -0.01039 -0.01039 -2.87500 D29 -0.27898 -0.00097 0.00000 0.00062 0.00062 -0.27835 D30 1.12163 -0.00023 0.00000 0.00449 0.00449 1.12612 D31 -1.66442 0.00047 0.00000 0.00627 0.00626 -1.65816 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09918 0.00002 0.00000 -0.00054 -0.00054 -2.09972 D34 2.16852 0.00000 0.00000 -0.00225 -0.00224 2.16628 D35 -2.16853 0.00000 0.00000 0.00224 0.00224 -2.16629 D36 2.01548 0.00002 0.00000 0.00171 0.00170 2.01719 D37 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D38 2.09918 -0.00002 0.00000 0.00053 0.00053 2.09971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 -2.01549 -0.00002 0.00000 -0.00171 -0.00171 -2.01720 D41 -1.12163 0.00023 0.00000 -0.00449 -0.00449 -1.12611 D42 1.66443 -0.00047 0.00000 -0.00626 -0.00626 1.65817 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.012574 0.001800 NO RMS Displacement 0.003533 0.001200 NO Predicted change in Energy=-4.170328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669307 2.702536 0.244189 2 6 0 1.414598 1.547131 0.080543 3 6 0 0.876216 0.422556 -0.511302 4 6 0 -0.664674 -0.160856 0.836539 5 6 0 -0.594172 0.786565 1.837651 6 6 0 -0.866862 2.120907 1.587911 7 1 0 1.094757 3.534613 0.773819 8 1 0 2.282756 1.420185 0.704388 9 1 0 -0.013576 0.550738 2.713030 10 1 0 -1.636648 2.367325 0.879875 11 1 0 -0.731915 2.842989 2.371656 12 1 0 -0.040587 2.971625 -0.516238 13 1 0 1.456758 -0.479643 -0.564688 14 1 0 0.165265 0.544571 -1.307363 15 1 0 -1.408714 -0.051364 0.069421 16 1 0 -0.383481 -1.176396 1.044991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384629 0.000000 3 C 2.410785 1.380147 0.000000 4 C 3.213938 2.795018 2.128705 0.000000 5 C 2.794001 2.775076 2.795017 1.380147 0.000000 6 C 2.122191 2.794001 3.213940 2.410785 1.384630 7 H 1.074183 2.129087 3.374047 4.093412 3.396466 8 H 2.111735 1.076566 2.109862 3.347312 3.156338 9 H 3.345406 3.156338 3.347309 2.109862 1.076566 10 H 2.415345 3.259103 3.468715 2.708932 2.122003 11 H 2.551326 3.396463 4.093412 3.374047 2.129087 12 H 1.074526 2.122002 2.708930 3.468707 3.259101 13 H 3.376481 2.127420 1.074170 2.562330 3.403062 14 H 2.705214 2.119492 1.074269 2.404733 3.244445 15 H 3.454371 3.244442 2.404734 1.074269 2.119491 16 H 4.098263 3.403065 2.562329 1.074170 2.127420 6 7 8 9 10 6 C 0.000000 7 H 2.551325 0.000000 8 H 3.345403 2.426307 0.000000 9 H 2.111735 3.727258 3.172337 0.000000 10 H 1.074526 2.972269 4.036037 3.048740 0.000000 11 H 1.074183 2.523520 3.727250 2.426306 1.808372 12 H 2.415346 1.808372 3.048740 4.036037 2.204931 13 H 4.098263 4.246987 2.429438 3.737245 4.445352 14 H 3.454379 3.759737 3.049198 4.024374 3.369471 15 H 2.705213 4.429760 4.024374 3.049198 2.561025 16 H 3.376481 4.944929 3.737253 2.429439 3.762399 11 12 13 14 15 11 H 0.000000 12 H 2.972274 0.000000 13 H 4.944925 3.762398 0.000000 14 H 4.429767 2.561024 1.807909 0.000000 15 H 3.759737 3.369456 2.965880 2.174415 0.000000 16 H 4.246986 4.445345 2.542246 2.965876 1.807909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061093 1.205904 0.178894 2 6 0 -1.387538 -0.001518 -0.415046 3 6 0 -1.064355 -1.204879 0.178487 4 6 0 1.064349 -1.204882 0.178491 5 6 0 1.387538 -0.001525 -0.415045 6 6 0 1.061099 1.205901 0.178890 7 1 0 -1.261756 2.122655 -0.343763 8 1 0 -1.586168 -0.000140 -1.473128 9 1 0 1.586168 -0.000152 -1.473128 10 1 0 1.102470 1.282896 1.249855 11 1 0 1.261764 2.122648 -0.343773 12 1 0 -1.102461 1.282894 1.249860 13 1 0 -1.271127 -2.124316 -0.336996 14 1 0 -1.087213 -1.278085 1.250015 15 1 0 1.087203 -1.278084 1.250019 16 1 0 1.271119 -2.124323 -0.336987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394195 3.7831455 2.3915722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.1067043220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602685223 A.U. after 10 cycles Convg = 0.6790D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175337 -0.000630542 0.001352686 2 6 0.000304185 0.001345136 -0.002296326 3 6 0.002544702 0.000318040 -0.001346044 4 6 -0.001482113 -0.001206594 0.002176259 5 6 -0.002653246 0.000225411 0.000290616 6 6 0.001481760 -0.000135904 0.000209943 7 1 0.000352136 0.000241252 -0.000768502 8 1 -0.001150691 -0.000598798 0.000882927 9 1 0.001102114 0.000254164 -0.001087643 10 1 0.000535245 0.000073855 -0.000386243 11 1 -0.000817127 -0.000201412 0.000254221 12 1 -0.000409006 -0.000283609 0.000439726 13 1 0.000066434 0.000136693 -0.000081328 14 1 -0.000032516 0.000172502 0.000198139 15 1 0.000114719 0.000228219 0.000069340 16 1 -0.000131932 0.000061588 0.000092229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653246 RMS 0.000948631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002675074 RMS 0.000424206 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19795 0.00585 0.01146 0.01391 0.01970 Eigenvalues --- 0.02245 0.04104 0.05044 0.05280 0.05998 Eigenvalues --- 0.06241 0.06424 0.06625 0.06686 0.07001 Eigenvalues --- 0.07865 0.07873 0.08282 0.08296 0.08670 Eigenvalues --- 0.09823 0.10083 0.15033 0.15173 0.15496 Eigenvalues --- 0.15969 0.19246 0.25585 0.34436 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34445 Eigenvalues --- 0.34484 0.34598 0.35998 0.38552 0.40581 Eigenvalues --- 0.44915 0.469241000.000001000.000001000.00000 Eigenvalues --- 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 D9 D25 D6 1 0.64060 -0.51918 0.15414 -0.15414 0.12936 D24 R9 R4 D1 D27 1 -0.12935 -0.12566 -0.12566 0.11513 -0.11512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.10942 0.00198 -0.19795 2 R2 0.00411 -0.00708 0.00000 0.00585 3 R3 0.00303 -0.00741 0.00107 0.01146 4 R4 -0.05307 -0.12566 0.00000 0.01391 5 R5 0.00001 0.02045 0.00000 0.01970 6 R6 0.58322 0.64060 -0.00030 0.02245 7 R7 -0.00408 -0.01143 0.00000 0.04104 8 R8 -0.00299 -0.00973 0.00015 0.05044 9 R9 -0.05307 -0.12566 0.00000 0.05280 10 R10 -0.00299 -0.00973 -0.00016 0.05998 11 R11 -0.00408 -0.01143 0.00000 0.06241 12 R12 0.05313 0.10942 0.00000 0.06424 13 R13 0.00001 0.02045 0.00000 0.06625 14 R14 0.00303 -0.00741 -0.00012 0.06686 15 R15 0.00411 -0.00708 -0.00024 0.07001 16 R16 -0.58264 -0.51918 0.00000 0.07865 17 A1 -0.04461 -0.02923 0.00026 0.07873 18 A2 -0.01597 -0.00902 0.00000 0.08282 19 A3 -0.02164 0.00072 0.00023 0.08296 20 A4 -0.00004 -0.05571 0.00000 0.08670 21 A5 -0.00686 0.03456 -0.00002 0.09823 22 A6 0.00694 0.02659 0.00015 0.10083 23 A7 -0.11000 -0.10873 0.00000 0.15033 24 A8 0.04473 0.04520 0.00004 0.15173 25 A9 0.01441 0.02810 0.00088 0.15496 26 A10 -0.04279 -0.05162 0.00000 0.15969 27 A11 -0.00019 -0.04346 0.00000 0.19246 28 A12 0.02085 0.03228 0.00227 0.25585 29 A13 -0.11000 -0.10873 -0.00001 0.34436 30 A14 -0.00019 -0.04346 0.00000 0.34437 31 A15 -0.04278 -0.05162 0.00000 0.34437 32 A16 0.01440 0.02810 -0.00009 0.34441 33 A17 0.04473 0.04520 0.00000 0.34441 34 A18 0.02085 0.03228 0.00000 0.34441 35 A19 -0.00004 -0.05571 -0.00016 0.34445 36 A20 0.00695 0.02659 -0.00002 0.34484 37 A21 -0.00686 0.03456 0.00000 0.34598 38 A22 -0.01597 -0.00902 -0.00095 0.35998 39 A23 -0.04461 -0.02923 0.00000 0.38552 40 A24 -0.02164 0.00072 0.00000 0.40581 41 A25 0.10975 0.09791 -0.00185 0.44915 42 A26 0.04339 -0.02740 -0.00039 0.46924 43 A27 0.00050 -0.00134 0.000001000.00000 44 A28 0.10975 0.09791 0.000001000.00000 45 A29 0.00050 -0.00134 0.000001000.00000 46 A30 0.04339 -0.02740 0.000001000.00000 47 D1 0.16519 0.11513 0.000001000.00000 48 D2 0.16370 0.09191 0.000001000.00000 49 D3 -0.00510 0.04067 0.000001000.00000 50 D4 -0.00659 0.01745 0.000001000.00000 51 D5 0.05538 0.00996 0.000001000.00000 52 D6 0.16487 0.12936 0.000001000.00000 53 D7 -0.00582 -0.09740 0.000001000.00000 54 D8 0.05416 0.03474 0.000001000.00000 55 D9 0.16365 0.15414 0.000001000.00000 56 D10 -0.00704 -0.07262 0.000001000.00000 57 D11 0.00000 -0.00001 0.000001000.00000 58 D12 -0.00316 -0.00128 0.000001000.00000 59 D13 0.01320 0.01594 0.000001000.00000 60 D14 -0.01320 -0.01596 0.000001000.00000 61 D15 -0.01636 -0.01723 0.000001000.00000 62 D16 0.00000 -0.00001 0.000001000.00000 63 D17 0.00315 0.00126 0.000001000.00000 64 D18 0.00000 -0.00001 0.000001000.00000 65 D19 0.01635 0.01721 0.000001000.00000 66 D20 -0.05538 -0.00995 0.000001000.00000 67 D21 -0.05416 -0.03474 0.000001000.00000 68 D22 0.00582 0.09741 0.000001000.00000 69 D23 0.00704 0.07263 0.000001000.00000 70 D24 -0.16487 -0.12935 0.000001000.00000 71 D25 -0.16365 -0.15414 0.000001000.00000 72 D26 0.00510 -0.04066 0.000001000.00000 73 D27 -0.16519 -0.11512 0.000001000.00000 74 D28 0.00659 -0.01744 0.000001000.00000 75 D29 -0.16370 -0.09191 0.000001000.00000 76 D30 0.05598 0.09484 0.000001000.00000 77 D31 0.05449 0.07162 0.000001000.00000 78 D32 0.00000 -0.00001 0.000001000.00000 79 D33 -0.00391 -0.00843 0.000001000.00000 80 D34 0.01239 -0.00520 0.000001000.00000 81 D35 -0.01239 0.00518 0.000001000.00000 82 D36 -0.01630 -0.00324 0.000001000.00000 83 D37 0.00000 -0.00001 0.000001000.00000 84 D38 0.00391 0.00841 0.000001000.00000 85 D39 0.00000 -0.00001 0.000001000.00000 86 D40 0.01630 0.00322 0.000001000.00000 87 D41 -0.05598 -0.09483 0.000001000.00000 88 D42 -0.05449 -0.07161 0.000001000.00000 RFO step: Lambda0=1.974048317D-05 Lambda=-1.41625055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00701411 RMS(Int)= 0.00006273 Iteration 2 RMS(Cart)= 0.00007222 RMS(Int)= 0.00002654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61657 -0.00053 0.00000 -0.00402 -0.00403 2.61254 R2 2.02991 -0.00005 0.00000 -0.00041 -0.00041 2.02950 R3 2.03056 -0.00011 0.00000 -0.00073 -0.00073 2.02983 R4 2.60810 -0.00036 0.00000 0.00213 0.00213 2.61023 R5 2.03442 -0.00035 0.00000 -0.00067 -0.00067 2.03374 R6 4.02267 0.00268 0.00000 0.01227 0.01227 4.03494 R7 2.02989 -0.00007 0.00000 -0.00023 -0.00023 2.02966 R8 2.03007 -0.00011 0.00000 -0.00049 -0.00049 2.02958 R9 2.60810 -0.00036 0.00000 0.00213 0.00213 2.61023 R10 2.03007 -0.00011 0.00000 -0.00049 -0.00049 2.02958 R11 2.02989 -0.00007 0.00000 -0.00023 -0.00023 2.02966 R12 2.61657 -0.00053 0.00000 -0.00402 -0.00403 2.61255 R13 2.03442 -0.00035 0.00000 -0.00067 -0.00067 2.03374 R14 2.03056 -0.00011 0.00000 -0.00073 -0.00073 2.02983 R15 2.02991 -0.00005 0.00000 -0.00041 -0.00041 2.02950 R16 4.01036 -0.00012 0.00000 0.03714 0.03714 4.04750 A1 2.08456 -0.00014 0.00000 0.00459 0.00451 2.08908 A2 2.07252 0.00005 0.00000 0.00315 0.00303 2.07555 A3 2.00051 -0.00001 0.00000 0.00394 0.00385 2.00436 A4 2.11840 0.00075 0.00000 0.00528 0.00528 2.12368 A5 2.05327 -0.00038 0.00000 -0.00291 -0.00292 2.05035 A6 2.05668 -0.00052 0.00000 -0.00397 -0.00397 2.05271 A7 1.80716 -0.00032 0.00000 -0.00409 -0.00407 1.80309 A8 2.08847 0.00005 0.00000 0.00243 0.00243 2.09089 A9 2.07532 -0.00009 0.00000 -0.00187 -0.00188 2.07344 A10 1.76450 0.00034 0.00000 0.00131 0.00131 1.76581 A11 1.59207 -0.00006 0.00000 -0.00063 -0.00064 1.59143 A12 2.00010 0.00006 0.00000 0.00117 0.00117 2.00128 A13 1.80716 -0.00032 0.00000 -0.00409 -0.00407 1.80308 A14 1.59207 -0.00006 0.00000 -0.00063 -0.00064 1.59143 A15 1.76450 0.00034 0.00000 0.00131 0.00131 1.76581 A16 2.07532 -0.00009 0.00000 -0.00187 -0.00188 2.07343 A17 2.08847 0.00005 0.00000 0.00243 0.00243 2.09090 A18 2.00010 0.00006 0.00000 0.00117 0.00117 2.00128 A19 2.11840 0.00075 0.00000 0.00528 0.00528 2.12368 A20 2.05668 -0.00052 0.00000 -0.00397 -0.00397 2.05271 A21 2.05327 -0.00038 0.00000 -0.00291 -0.00292 2.05035 A22 2.07252 0.00005 0.00000 0.00315 0.00303 2.07555 A23 2.08456 -0.00014 0.00000 0.00459 0.00451 2.08907 A24 2.00051 -0.00001 0.00000 0.00394 0.00385 2.00436 A25 1.80880 0.00025 0.00000 -0.00840 -0.00839 1.80041 A26 1.75871 0.00034 0.00000 -0.00405 -0.00404 1.75467 A27 1.60931 -0.00041 0.00000 -0.00987 -0.00986 1.59944 A28 1.80880 0.00025 0.00000 -0.00840 -0.00839 1.80041 A29 1.60931 -0.00041 0.00000 -0.00988 -0.00987 1.59944 A30 1.75871 0.00034 0.00000 -0.00405 -0.00404 1.75467 D1 3.06264 0.00033 0.00000 0.00028 0.00026 3.06289 D2 0.27836 0.00090 0.00000 0.00617 0.00614 0.28450 D3 -0.62390 0.00012 0.00000 0.02472 0.02475 -0.59915 D4 2.87501 0.00070 0.00000 0.03061 0.03063 2.90564 D5 -1.12528 0.00049 0.00000 -0.01117 -0.01118 -1.13646 D6 -3.06973 0.00027 0.00000 -0.01109 -0.01110 -3.08083 D7 0.60418 0.00020 0.00000 -0.01499 -0.01498 0.58919 D8 1.65833 -0.00006 0.00000 -0.01686 -0.01686 1.64147 D9 -0.28612 -0.00027 0.00000 -0.01678 -0.01677 -0.30290 D10 -2.89540 -0.00034 0.00000 -0.02067 -0.02066 -2.91606 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.09722 -0.00016 0.00000 -0.00281 -0.00281 2.09441 D13 -2.17240 -0.00007 0.00000 -0.00160 -0.00160 -2.17400 D14 2.17239 0.00007 0.00000 0.00159 0.00159 2.17398 D15 -2.01357 -0.00009 0.00000 -0.00122 -0.00122 -2.01479 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 -2.09723 0.00016 0.00000 0.00280 0.00280 -2.09443 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 2.01356 0.00009 0.00000 0.00121 0.00120 2.01477 D20 1.12529 -0.00049 0.00000 0.01118 0.01118 1.13647 D21 -1.65832 0.00006 0.00000 0.01686 0.01686 -1.64146 D22 -0.60417 -0.00020 0.00000 0.01499 0.01499 -0.58918 D23 2.89540 0.00034 0.00000 0.02067 0.02067 2.91607 D24 3.06974 -0.00027 0.00000 0.01110 0.01110 3.08084 D25 0.28613 0.00027 0.00000 0.01678 0.01678 0.30291 D26 0.62390 -0.00012 0.00000 -0.02472 -0.02475 0.59915 D27 -3.06263 -0.00033 0.00000 -0.00028 -0.00025 -3.06289 D28 -2.87500 -0.00070 0.00000 -0.03060 -0.03063 -2.90563 D29 -0.27835 -0.00090 0.00000 -0.00616 -0.00614 -0.28449 D30 1.12612 -0.00020 0.00000 0.00899 0.00900 1.13512 D31 -1.65816 0.00037 0.00000 0.01488 0.01488 -1.64328 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 -2.09972 0.00003 0.00000 0.00126 0.00124 -2.09848 D34 2.16628 0.00009 0.00000 0.00003 0.00002 2.16629 D35 -2.16629 -0.00009 0.00000 -0.00004 -0.00003 -2.16632 D36 2.01719 -0.00006 0.00000 0.00123 0.00121 2.01840 D37 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D38 2.09971 -0.00003 0.00000 -0.00128 -0.00125 2.09846 D39 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D40 -2.01720 0.00006 0.00000 -0.00124 -0.00122 -2.01842 D41 -1.12611 0.00020 0.00000 -0.00899 -0.00899 -1.13511 D42 1.65817 -0.00037 0.00000 -0.01487 -0.01487 1.64329 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.031815 0.001800 NO RMS Displacement 0.007014 0.001200 NO Predicted change in Energy=-6.162105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676001 2.706222 0.237919 2 6 0 1.413347 1.547177 0.082231 3 6 0 0.878564 0.421847 -0.514054 4 6 0 -0.667032 -0.163343 0.837895 5 6 0 -0.592583 0.787684 1.836854 6 6 0 -0.874390 2.119208 1.594089 7 1 0 1.098174 3.537868 0.770405 8 1 0 2.270290 1.414442 0.719615 9 1 0 0.003260 0.556082 2.702626 10 1 0 -1.636415 2.366834 0.878701 11 1 0 -0.736490 2.843211 2.375247 12 1 0 -0.041486 2.970699 -0.516432 13 1 0 1.459243 -0.480009 -0.569273 14 1 0 0.166946 0.546085 -1.308823 15 1 0 -1.410735 -0.051241 0.071194 16 1 0 -0.387668 -1.179284 1.046226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382499 0.000000 3 C 2.413475 1.381273 0.000000 4 C 3.224610 2.797299 2.135200 0.000000 5 C 2.801193 2.771153 2.797298 1.381273 0.000000 6 C 2.141843 2.801192 3.224615 2.413475 1.382499 7 H 1.073967 2.129734 3.377521 4.101154 3.399923 8 H 2.107720 1.076210 2.108100 3.336353 3.136413 9 H 3.339230 3.136413 3.336346 2.108099 1.076210 10 H 2.423438 3.256878 3.471002 2.709827 2.121640 11 H 2.565554 3.399916 4.101153 3.377520 2.129733 12 H 1.074142 2.121639 2.709823 3.470984 3.256872 13 H 3.378919 2.129800 1.074050 2.569328 3.406829 14 H 2.705132 2.119134 1.074008 2.409814 3.245079 15 H 3.462061 3.245073 2.409816 1.074008 2.119133 16 H 4.108760 3.406836 2.569326 1.074050 2.129800 6 7 8 9 10 6 C 0.000000 7 H 2.565552 0.000000 8 H 3.339223 2.425979 0.000000 9 H 2.107720 3.717978 3.131858 0.000000 10 H 1.074142 2.976747 4.024264 3.048616 0.000000 11 H 1.073967 2.534572 3.717959 2.425977 1.810097 12 H 2.423440 1.810097 3.048615 4.024265 2.203372 13 H 4.108760 4.250699 2.430633 3.728095 4.447948 14 H 3.462079 3.760470 3.048386 4.014799 3.369347 15 H 2.705129 4.434548 4.014800 3.048386 2.559313 16 H 3.378920 4.953314 3.728113 2.430634 3.763295 11 12 13 14 15 11 H 0.000000 12 H 2.976758 0.000000 13 H 4.953305 3.763292 0.000000 14 H 4.434563 2.559312 1.808268 0.000000 15 H 3.760468 3.369312 2.971668 2.179523 0.000000 16 H 4.250699 4.447932 2.551451 2.971658 1.808269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070915 1.206869 0.179426 2 6 0 -1.385576 -0.000775 -0.415459 3 6 0 -1.067607 -1.206603 0.178501 4 6 0 1.067593 -1.206612 0.178510 5 6 0 1.385577 -0.000792 -0.415459 6 6 0 1.070928 1.206861 0.179416 7 1 0 -1.267277 2.124436 -0.342990 8 1 0 -1.565929 0.000418 -1.476449 9 1 0 1.565929 0.000390 -1.476449 10 1 0 1.101697 1.281934 1.250489 11 1 0 1.267295 2.124420 -0.343012 12 1 0 -1.101675 1.281930 1.250500 13 1 0 -1.275734 -2.126248 -0.335813 14 1 0 -1.089773 -1.277355 1.249946 15 1 0 1.089751 -1.277351 1.249957 16 1 0 1.275716 -2.126265 -0.335791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5308071 3.7689753 2.3842602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.9046866193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602757220 A.U. after 11 cycles Convg = 0.3202D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759276 -0.001711530 0.000570828 2 6 0.000367247 0.002245117 -0.001341167 3 6 -0.000175663 -0.000166367 0.000144331 4 6 0.000206681 -0.000021595 -0.000190125 5 6 -0.002137786 0.001296702 0.000850090 6 6 0.001165988 -0.001557542 0.000215073 7 1 0.000329655 0.000082594 -0.000636264 8 1 -0.000236289 -0.000281378 0.000322390 9 1 0.000418493 -0.000033462 -0.000250364 10 1 0.000171100 0.000116387 -0.000163722 11 1 -0.000631943 -0.000281396 0.000204752 12 1 -0.000204425 -0.000025691 0.000164780 13 1 0.000077533 0.000189473 0.000182698 14 1 0.000258945 0.000113165 -0.000436507 15 1 -0.000457489 -0.000158171 0.000190137 16 1 0.000088677 0.000193693 0.000173070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245117 RMS 0.000708870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001664191 RMS 0.000350787 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18654 0.00585 0.01010 0.01404 0.01975 Eigenvalues --- 0.02061 0.04068 0.05260 0.05273 0.05944 Eigenvalues --- 0.06268 0.06410 0.06586 0.06704 0.06953 Eigenvalues --- 0.07862 0.07874 0.08235 0.08272 0.08672 Eigenvalues --- 0.09775 0.10053 0.15016 0.15158 0.15348 Eigenvalues --- 0.15869 0.19229 0.25448 0.34436 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34445 Eigenvalues --- 0.34488 0.34598 0.36022 0.38557 0.40592 Eigenvalues --- 0.44717 0.469531000.000001000.000001000.00000 Eigenvalues --- 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 D9 D25 D6 1 0.62527 -0.54134 0.14527 -0.14526 0.12672 D24 R9 R4 D1 D27 1 -0.12671 -0.12638 -0.12638 0.11546 -0.11546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05299 0.11545 -0.00027 -0.18654 2 R2 0.00400 -0.00655 0.00000 0.00585 3 R3 0.00292 -0.00683 0.00046 0.01010 4 R4 -0.05332 -0.12638 0.00000 0.01404 5 R5 -0.00007 0.02135 0.00000 0.01975 6 R6 0.58140 0.62527 0.00003 0.02061 7 R7 -0.00418 -0.01095 0.00000 0.04068 8 R8 -0.00310 -0.00959 0.00000 0.05260 9 R9 -0.05332 -0.12638 -0.00071 0.05273 10 R10 -0.00310 -0.00959 0.00003 0.05944 11 R11 -0.00418 -0.01095 0.00000 0.06268 12 R12 0.05299 0.11545 0.00000 0.06410 13 R13 -0.00007 0.02135 0.00000 0.06586 14 R14 0.00292 -0.00683 0.00005 0.06704 15 R15 0.00400 -0.00655 -0.00008 0.06953 16 R16 -0.58432 -0.54134 0.00000 0.07862 17 A1 -0.04336 -0.02911 0.00018 0.07874 18 A2 -0.01429 -0.01139 0.00019 0.08235 19 A3 -0.02065 -0.00030 0.00000 0.08272 20 A4 -0.00025 -0.06264 0.00000 0.08672 21 A5 -0.00692 0.03577 -0.00005 0.09775 22 A6 0.00688 0.03020 0.00034 0.10053 23 A7 -0.10888 -0.10745 0.00000 0.15016 24 A8 0.04451 0.04583 0.00004 0.15158 25 A9 0.01418 0.02521 0.00161 0.15348 26 A10 -0.04280 -0.04954 0.00000 0.15869 27 A11 -0.00139 -0.03881 0.00000 0.19229 28 A12 0.02075 0.02963 0.00037 0.25448 29 A13 -0.10888 -0.10745 -0.00002 0.34436 30 A14 -0.00139 -0.03880 0.00000 0.34437 31 A15 -0.04280 -0.04954 0.00000 0.34437 32 A16 0.01418 0.02521 -0.00008 0.34440 33 A17 0.04451 0.04584 0.00000 0.34441 34 A18 0.02075 0.02963 0.00000 0.34441 35 A19 -0.00025 -0.06264 -0.00004 0.34445 36 A20 0.00688 0.03020 0.00032 0.34488 37 A21 -0.00692 0.03577 0.00000 0.34598 38 A22 -0.01429 -0.01139 0.00021 0.36022 39 A23 -0.04336 -0.02911 0.00000 0.38557 40 A24 -0.02065 -0.00030 0.00000 0.40592 41 A25 0.11083 0.10024 -0.00263 0.44717 42 A26 0.04291 -0.02823 0.00027 0.46953 43 A27 -0.00076 0.00717 0.000001000.00000 44 A28 0.11083 0.10024 0.000001000.00000 45 A29 -0.00076 0.00717 0.000001000.00000 46 A30 0.04291 -0.02823 0.000001000.00000 47 D1 0.16399 0.11546 0.000001000.00000 48 D2 0.16350 0.09800 0.000001000.00000 49 D3 -0.00706 0.02941 0.000001000.00000 50 D4 -0.00754 0.01195 0.000001000.00000 51 D5 0.05750 0.01078 0.000001000.00000 52 D6 0.16668 0.12672 0.000001000.00000 53 D7 -0.00414 -0.09082 0.000001000.00000 54 D8 0.05525 0.02934 0.000001000.00000 55 D9 0.16444 0.14527 0.000001000.00000 56 D10 -0.00639 -0.07226 0.000001000.00000 57 D11 0.00000 -0.00001 0.000001000.00000 58 D12 -0.00311 -0.00209 0.000001000.00000 59 D13 0.01286 0.01365 0.000001000.00000 60 D14 -0.01286 -0.01367 0.000001000.00000 61 D15 -0.01597 -0.01575 0.000001000.00000 62 D16 0.00000 -0.00001 0.000001000.00000 63 D17 0.00311 0.00207 0.000001000.00000 64 D18 0.00000 -0.00001 0.000001000.00000 65 D19 0.01597 0.01573 0.000001000.00000 66 D20 -0.05750 -0.01078 0.000001000.00000 67 D21 -0.05525 -0.02933 0.000001000.00000 68 D22 0.00414 0.09082 0.000001000.00000 69 D23 0.00639 0.07227 0.000001000.00000 70 D24 -0.16668 -0.12671 0.000001000.00000 71 D25 -0.16444 -0.14526 0.000001000.00000 72 D26 0.00706 -0.02940 0.000001000.00000 73 D27 -0.16399 -0.11546 0.000001000.00000 74 D28 0.00755 -0.01194 0.000001000.00000 75 D29 -0.16350 -0.09800 0.000001000.00000 76 D30 0.05368 0.09419 0.000001000.00000 77 D31 0.05319 0.07673 0.000001000.00000 78 D32 0.00000 -0.00001 0.000001000.00000 79 D33 -0.00368 -0.00719 0.000001000.00000 80 D34 0.01244 -0.00505 0.000001000.00000 81 D35 -0.01244 0.00503 0.000001000.00000 82 D36 -0.01612 -0.00216 0.000001000.00000 83 D37 0.00000 -0.00001 0.000001000.00000 84 D38 0.00368 0.00717 0.000001000.00000 85 D39 0.00000 -0.00001 0.000001000.00000 86 D40 0.01612 0.00213 0.000001000.00000 87 D41 -0.05368 -0.09418 0.000001000.00000 88 D42 -0.05319 -0.07672 0.000001000.00000 RFO step: Lambda0=3.811054873D-07 Lambda=-6.59891847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420112 RMS(Int)= 0.00001472 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61254 -0.00166 0.00000 -0.00511 -0.00511 2.60744 R2 2.02950 -0.00012 0.00000 -0.00075 -0.00075 2.02876 R3 2.02983 0.00001 0.00000 -0.00025 -0.00025 2.02958 R4 2.61023 0.00006 0.00000 0.00009 0.00009 2.61032 R5 2.03374 0.00004 0.00000 0.00105 0.00105 2.03479 R6 4.03494 0.00082 0.00000 0.01477 0.01478 4.04972 R7 2.02966 -0.00013 0.00000 -0.00068 -0.00068 2.02898 R8 2.02958 0.00016 0.00000 0.00043 0.00043 2.03001 R9 2.61023 0.00006 0.00000 0.00009 0.00009 2.61032 R10 2.02958 0.00016 0.00000 0.00043 0.00043 2.03001 R11 2.02966 -0.00013 0.00000 -0.00068 -0.00068 2.02898 R12 2.61255 -0.00166 0.00000 -0.00511 -0.00511 2.60744 R13 2.03374 0.00004 0.00000 0.00105 0.00105 2.03479 R14 2.02983 0.00001 0.00000 -0.00025 -0.00025 2.02958 R15 2.02950 -0.00012 0.00000 -0.00075 -0.00075 2.02876 R16 4.04750 0.00081 0.00000 0.02274 0.02273 4.07023 A1 2.08908 -0.00022 0.00000 0.00083 0.00083 2.08990 A2 2.07555 0.00006 0.00000 0.00200 0.00198 2.07753 A3 2.00436 -0.00001 0.00000 0.00178 0.00177 2.00613 A4 2.12368 -0.00024 0.00000 -0.00244 -0.00244 2.12124 A5 2.05035 0.00010 0.00000 0.00155 0.00154 2.05190 A6 2.05271 0.00001 0.00000 -0.00031 -0.00031 2.05240 A7 1.80309 0.00016 0.00000 -0.00046 -0.00046 1.80262 A8 2.09089 -0.00019 0.00000 -0.00204 -0.00204 2.08885 A9 2.07344 -0.00004 0.00000 0.00136 0.00136 2.07479 A10 1.76581 0.00010 0.00000 -0.00343 -0.00344 1.76237 A11 1.59143 0.00010 0.00000 0.00183 0.00183 1.59326 A12 2.00128 0.00006 0.00000 0.00196 0.00196 2.00324 A13 1.80308 0.00016 0.00000 -0.00046 -0.00046 1.80262 A14 1.59143 0.00010 0.00000 0.00183 0.00183 1.59326 A15 1.76581 0.00010 0.00000 -0.00343 -0.00344 1.76237 A16 2.07343 -0.00004 0.00000 0.00136 0.00135 2.07479 A17 2.09090 -0.00019 0.00000 -0.00203 -0.00204 2.08886 A18 2.00128 0.00006 0.00000 0.00196 0.00196 2.00324 A19 2.12368 -0.00024 0.00000 -0.00244 -0.00244 2.12124 A20 2.05271 0.00001 0.00000 -0.00031 -0.00031 2.05240 A21 2.05035 0.00010 0.00000 0.00155 0.00154 2.05190 A22 2.07555 0.00006 0.00000 0.00200 0.00198 2.07753 A23 2.08907 -0.00022 0.00000 0.00083 0.00083 2.08990 A24 2.00436 -0.00001 0.00000 0.00178 0.00177 2.00613 A25 1.80041 0.00032 0.00000 -0.00156 -0.00156 1.79884 A26 1.75467 0.00037 0.00000 0.00047 0.00047 1.75514 A27 1.59944 -0.00035 0.00000 -0.00830 -0.00830 1.59114 A28 1.80041 0.00032 0.00000 -0.00156 -0.00156 1.79885 A29 1.59944 -0.00035 0.00000 -0.00830 -0.00830 1.59114 A30 1.75467 0.00037 0.00000 0.00047 0.00048 1.75515 D1 3.06289 0.00025 0.00000 0.00304 0.00304 3.06593 D2 0.28450 0.00065 0.00000 0.00679 0.00679 0.29128 D3 -0.59915 -0.00012 0.00000 0.01330 0.01331 -0.58584 D4 2.90564 0.00027 0.00000 0.01705 0.01706 2.92270 D5 -1.13646 0.00040 0.00000 -0.00371 -0.00371 -1.14017 D6 -3.08083 0.00025 0.00000 0.00187 0.00187 -3.07896 D7 0.58919 0.00060 0.00000 -0.00137 -0.00138 0.58782 D8 1.64147 0.00002 0.00000 -0.00710 -0.00709 1.63438 D9 -0.30290 -0.00013 0.00000 -0.00151 -0.00151 -0.30441 D10 -2.91606 0.00022 0.00000 -0.00476 -0.00476 -2.92082 D11 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 2.09441 0.00001 0.00000 0.00185 0.00185 2.09626 D13 -2.17400 0.00011 0.00000 0.00387 0.00387 -2.17013 D14 2.17398 -0.00011 0.00000 -0.00389 -0.00389 2.17009 D15 -2.01479 -0.00009 0.00000 -0.00204 -0.00203 -2.01682 D16 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D17 -2.09443 -0.00001 0.00000 -0.00187 -0.00187 -2.09630 D18 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D19 2.01477 0.00009 0.00000 0.00202 0.00201 2.01678 D20 1.13647 -0.00040 0.00000 0.00372 0.00372 1.14019 D21 -1.64146 -0.00002 0.00000 0.00711 0.00710 -1.63436 D22 -0.58918 -0.00060 0.00000 0.00138 0.00138 -0.58780 D23 2.91607 -0.00022 0.00000 0.00477 0.00477 2.92084 D24 3.08084 -0.00025 0.00000 -0.00186 -0.00186 3.07898 D25 0.30291 0.00012 0.00000 0.00152 0.00152 0.30443 D26 0.59915 0.00012 0.00000 -0.01330 -0.01330 0.58585 D27 -3.06289 -0.00025 0.00000 -0.00303 -0.00303 -3.06591 D28 -2.90563 -0.00027 0.00000 -0.01704 -0.01705 -2.92268 D29 -0.28449 -0.00065 0.00000 -0.00678 -0.00678 -0.29127 D30 1.13512 -0.00032 0.00000 0.00316 0.00315 1.13827 D31 -1.64328 0.00007 0.00000 0.00691 0.00690 -1.63638 D32 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D33 -2.09848 -0.00002 0.00000 0.00055 0.00054 -2.09794 D34 2.16629 0.00003 0.00000 0.00050 0.00049 2.16678 D35 -2.16632 -0.00003 0.00000 -0.00052 -0.00051 -2.16683 D36 2.01840 -0.00005 0.00000 0.00005 0.00004 2.01844 D37 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D38 2.09846 0.00002 0.00000 -0.00058 -0.00057 2.09790 D39 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D40 -2.01842 0.00005 0.00000 -0.00007 -0.00007 -2.01849 D41 -1.13511 0.00032 0.00000 -0.00315 -0.00314 -1.13825 D42 1.64329 -0.00007 0.00000 -0.00690 -0.00689 1.63640 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.010781 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-3.286739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680836 2.705969 0.233839 2 6 0 1.416523 1.548673 0.081296 3 6 0 0.880134 0.425126 -0.517015 4 6 0 -0.671128 -0.162203 0.839880 5 6 0 -0.594185 0.787369 1.840099 6 6 0 -0.878256 2.115659 1.597633 7 1 0 1.101886 3.538644 0.764806 8 1 0 2.269855 1.412384 0.723689 9 1 0 0.007833 0.555909 2.702317 10 1 0 -1.633809 2.363760 0.875775 11 1 0 -0.742091 2.840449 2.377822 12 1 0 -0.043085 2.966024 -0.515696 13 1 0 1.459219 -0.477543 -0.568573 14 1 0 0.169756 0.550364 -1.313044 15 1 0 -1.416440 -0.050167 0.074410 16 1 0 -0.388020 -1.176936 1.047185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379797 0.000000 3 C 2.409512 1.381321 0.000000 4 C 3.228236 2.803718 2.143020 0.000000 5 C 2.808341 2.777754 2.803716 1.381321 0.000000 6 C 2.153873 2.808338 3.228246 2.409512 1.379797 7 H 1.073572 2.127479 3.374349 4.104325 3.406234 8 H 2.106727 1.076763 2.108400 3.337995 3.136836 9 H 3.342017 3.136836 3.337980 2.108399 1.076763 10 H 2.426267 3.255778 3.466710 2.703430 2.120318 11 H 2.576717 3.406220 4.104324 3.374348 2.127477 12 H 1.074008 2.120316 2.703423 3.466674 3.255767 13 H 3.374092 2.128311 1.073690 2.573239 3.408544 14 H 2.701978 2.120197 1.074237 2.418661 3.253012 15 H 3.467026 3.253001 2.418664 1.074237 2.120195 16 H 4.108642 3.408558 2.573235 1.073690 2.128312 6 7 8 9 10 6 C 0.000000 7 H 2.576714 0.000000 8 H 3.342002 2.426278 0.000000 9 H 2.106727 3.721238 3.124942 0.000000 10 H 1.074008 2.979379 4.020801 3.049519 0.000000 11 H 1.073572 2.547460 3.721202 2.426274 1.810673 12 H 2.426271 1.810674 3.049519 4.020803 2.197571 13 H 4.108642 4.246804 2.428765 3.724684 4.441393 14 H 3.467062 3.757146 3.049882 4.018629 3.366331 15 H 2.701972 4.438263 4.018630 3.049881 2.552739 16 H 3.374094 4.953409 3.724719 2.428769 3.757380 11 12 13 14 15 11 H 0.000000 12 H 2.979400 0.000000 13 H 4.953391 3.757375 0.000000 14 H 4.438293 2.552739 1.809294 0.000000 15 H 3.757141 3.366264 2.977497 2.191274 0.000000 16 H 4.246804 4.441362 2.551885 2.977476 1.809294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076924 -1.204599 0.179920 2 6 0 1.388877 -0.000196 -0.416685 3 6 0 1.071522 1.204907 0.179186 4 6 0 -1.071498 1.204922 0.179205 5 6 0 -1.388877 -0.000164 -0.416684 6 6 0 -1.076949 -1.204584 0.179901 7 1 0 1.273714 -2.123162 -0.339765 8 1 0 1.562471 -0.000720 -1.479362 9 1 0 -1.562471 -0.000668 -1.479362 10 1 0 -1.098806 -1.276708 1.251261 11 1 0 -1.273746 -2.123132 -0.339807 12 1 0 1.098765 -1.276699 1.251282 13 1 0 1.275959 2.123641 -0.337478 14 1 0 1.095657 1.276038 1.250794 15 1 0 -1.095617 1.276030 1.250815 16 1 0 -1.275927 2.123671 -0.337436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405196 3.7462358 2.3791051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.7854922581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602783315 A.U. after 14 cycles Convg = 0.8685D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763304 -0.000278479 0.000573463 2 6 -0.000042761 0.001500194 -0.000251984 3 6 -0.001358159 -0.001701679 0.000983099 4 6 0.001641373 -0.000565981 -0.001640659 5 6 -0.000824148 0.001204426 0.000431575 6 6 0.000599677 -0.000340456 0.000716640 7 1 0.000113435 0.000337846 -0.000312063 8 1 -0.000292283 0.000004536 -0.000290190 9 1 -0.000253795 0.000019123 -0.000323859 10 1 -0.000024545 0.000047939 0.000059257 11 1 -0.000425779 0.000133860 0.000159393 12 1 0.000036540 0.000071264 0.000005854 13 1 0.000075522 -0.000118592 -0.000166613 14 1 0.000417597 0.000076368 -0.000290710 15 1 -0.000316887 -0.000201891 0.000351687 16 1 -0.000109093 -0.000188477 -0.000004891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701679 RMS 0.000636542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001297404 RMS 0.000321422 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18481 0.00583 0.01240 0.01408 0.01978 Eigenvalues --- 0.02043 0.04067 0.04955 0.05251 0.06036 Eigenvalues --- 0.06282 0.06401 0.06568 0.06719 0.07025 Eigenvalues --- 0.07862 0.07889 0.08159 0.08276 0.08674 Eigenvalues --- 0.09840 0.09974 0.14993 0.15118 0.15375 Eigenvalues --- 0.15850 0.19202 0.24926 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34446 Eigenvalues --- 0.34506 0.34598 0.36045 0.38586 0.40590 Eigenvalues --- 0.44257 0.472101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D25 D9 R4 1 0.61597 -0.56787 0.14550 -0.14549 0.13079 R9 R1 R12 D24 D6 1 0.13079 -0.12826 -0.12826 0.12184 -0.12183 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.12826 0.00172 -0.18481 2 R2 0.00399 0.00522 0.00000 0.00583 3 R3 0.00291 0.00539 0.00008 0.01240 4 R4 -0.05338 0.13079 0.00000 0.01408 5 R5 -0.00008 -0.02154 0.00000 0.01978 6 R6 0.58109 -0.56787 -0.00001 0.02043 7 R7 -0.00419 0.00976 0.00000 0.04067 8 R8 -0.00311 0.00950 -0.00051 0.04955 9 R9 -0.05338 0.13079 0.00000 0.05251 10 R10 -0.00311 0.00950 -0.00037 0.06036 11 R11 -0.00419 0.00976 0.00000 0.06282 12 R12 0.05300 -0.12826 0.00000 0.06401 13 R13 -0.00008 -0.02155 0.00000 0.06568 14 R14 0.00291 0.00539 -0.00019 0.06719 15 R15 0.00399 0.00522 -0.00035 0.07025 16 R16 -0.58427 0.61597 0.00000 0.07862 17 A1 -0.04307 0.03409 -0.00005 0.07889 18 A2 -0.01343 0.01817 0.00018 0.08159 19 A3 -0.02016 0.00641 0.00000 0.08276 20 A4 -0.00023 0.06819 0.00000 0.08674 21 A5 -0.00698 -0.03604 -0.00035 0.09840 22 A6 0.00689 -0.03712 0.00032 0.09974 23 A7 -0.10885 0.09900 0.00000 0.14993 24 A8 0.04408 -0.04718 -0.00003 0.15118 25 A9 0.01426 -0.01991 -0.00038 0.15375 26 A10 -0.04291 0.03699 0.00000 0.15850 27 A11 -0.00147 0.03830 0.00000 0.19202 28 A12 0.02071 -0.02154 0.00143 0.24926 29 A13 -0.10886 0.09899 0.00001 0.34436 30 A14 -0.00147 0.03830 0.00000 0.34437 31 A15 -0.04291 0.03698 0.00000 0.34437 32 A16 0.01426 -0.01992 0.00001 0.34437 33 A17 0.04408 -0.04718 0.00000 0.34441 34 A18 0.02071 -0.02154 0.00000 0.34441 35 A19 -0.00023 0.06819 0.00008 0.34446 36 A20 0.00689 -0.03712 -0.00019 0.34506 37 A21 -0.00698 -0.03604 0.00000 0.34598 38 A22 -0.01343 0.01817 -0.00097 0.36045 39 A23 -0.04307 0.03409 0.00000 0.38586 40 A24 -0.02016 0.00641 0.00000 0.40590 41 A25 0.11098 -0.11078 -0.00032 0.44257 42 A26 0.04259 0.02821 0.00144 0.47210 43 A27 -0.00084 -0.03511 0.000001000.00000 44 A28 0.11098 -0.11078 0.000001000.00000 45 A29 -0.00084 -0.03512 0.000001000.00000 46 A30 0.04259 0.02822 0.000001000.00000 47 D1 0.16403 -0.10425 0.000001000.00000 48 D2 0.16362 -0.08037 0.000001000.00000 49 D3 -0.00725 0.02427 0.000001000.00000 50 D4 -0.00766 0.04814 0.000001000.00000 51 D5 0.05798 -0.02863 0.000001000.00000 52 D6 0.16694 -0.12183 0.000001000.00000 53 D7 -0.00397 0.06935 0.000001000.00000 54 D8 0.05561 -0.05228 0.000001000.00000 55 D9 0.16457 -0.14549 0.000001000.00000 56 D10 -0.00634 0.04569 0.000001000.00000 57 D11 0.00000 -0.00002 0.000001000.00000 58 D12 -0.00331 0.00634 0.000001000.00000 59 D13 0.01254 -0.00275 0.000001000.00000 60 D14 -0.01254 0.00272 0.000001000.00000 61 D15 -0.01585 0.00907 0.000001000.00000 62 D16 0.00000 -0.00002 0.000001000.00000 63 D17 0.00331 -0.00637 0.000001000.00000 64 D18 0.00000 -0.00002 0.000001000.00000 65 D19 0.01585 -0.00911 0.000001000.00000 66 D20 -0.05798 0.02864 0.000001000.00000 67 D21 -0.05561 0.05230 0.000001000.00000 68 D22 0.00397 -0.06933 0.000001000.00000 69 D23 0.00634 -0.04567 0.000001000.00000 70 D24 -0.16694 0.12184 0.000001000.00000 71 D25 -0.16457 0.14550 0.000001000.00000 72 D26 0.00725 -0.02425 0.000001000.00000 73 D27 -0.16403 0.10426 0.000001000.00000 74 D28 0.00766 -0.04813 0.000001000.00000 75 D29 -0.16361 0.08038 0.000001000.00000 76 D30 0.05376 -0.07781 0.000001000.00000 77 D31 0.05335 -0.05393 0.000001000.00000 78 D32 0.00000 -0.00002 0.000001000.00000 79 D33 -0.00342 0.00853 0.000001000.00000 80 D34 0.01262 0.00642 0.000001000.00000 81 D35 -0.01262 -0.00645 0.000001000.00000 82 D36 -0.01604 0.00210 0.000001000.00000 83 D37 0.00000 -0.00002 0.000001000.00000 84 D38 0.00342 -0.00856 0.000001000.00000 85 D39 0.00000 -0.00002 0.000001000.00000 86 D40 0.01604 -0.00213 0.000001000.00000 87 D41 -0.05376 0.07782 0.000001000.00000 88 D42 -0.05334 0.05395 0.000001000.00000 RFO step: Lambda0=1.596135643D-05 Lambda=-2.94074131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181817 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 -0.00021 0.00000 0.00190 0.00190 2.60934 R2 2.02876 0.00015 0.00000 0.00037 0.00037 2.02913 R3 2.02958 -0.00001 0.00000 0.00000 0.00000 2.02958 R4 2.61032 0.00130 0.00000 0.00072 0.00072 2.61104 R5 2.03479 -0.00041 0.00000 -0.00056 -0.00056 2.03423 R6 4.04972 -0.00100 0.00000 -0.00053 -0.00053 4.04919 R7 2.02898 0.00015 0.00000 0.00031 0.00031 2.02929 R8 2.03001 -0.00005 0.00000 -0.00018 -0.00018 2.02983 R9 2.61032 0.00130 0.00000 0.00072 0.00072 2.61104 R10 2.03001 -0.00005 0.00000 -0.00018 -0.00018 2.02983 R11 2.02898 0.00015 0.00000 0.00031 0.00031 2.02929 R12 2.60744 -0.00021 0.00000 0.00190 0.00190 2.60934 R13 2.03479 -0.00041 0.00000 -0.00056 -0.00056 2.03423 R14 2.02958 -0.00001 0.00000 0.00000 0.00000 2.02958 R15 2.02876 0.00015 0.00000 0.00037 0.00037 2.02913 R16 4.07023 0.00060 0.00000 -0.01114 -0.01114 4.05909 A1 2.08990 0.00007 0.00000 0.00045 0.00045 2.09035 A2 2.07753 -0.00002 0.00000 -0.00127 -0.00127 2.07626 A3 2.00613 -0.00012 0.00000 -0.00147 -0.00147 2.00466 A4 2.12124 0.00087 0.00000 0.00197 0.00197 2.12321 A5 2.05190 -0.00041 0.00000 -0.00061 -0.00061 2.05129 A6 2.05240 -0.00046 0.00000 -0.00123 -0.00123 2.05117 A7 1.80262 -0.00004 0.00000 -0.00075 -0.00075 1.80187 A8 2.08885 0.00004 0.00000 0.00055 0.00055 2.08941 A9 2.07479 -0.00013 0.00000 -0.00027 -0.00027 2.07452 A10 1.76237 0.00013 0.00000 -0.00077 -0.00077 1.76160 A11 1.59326 0.00024 0.00000 0.00171 0.00171 1.59497 A12 2.00324 -0.00008 0.00000 -0.00036 -0.00036 2.00288 A13 1.80262 -0.00004 0.00000 -0.00075 -0.00076 1.80187 A14 1.59326 0.00024 0.00000 0.00171 0.00171 1.59497 A15 1.76237 0.00013 0.00000 -0.00077 -0.00077 1.76159 A16 2.07479 -0.00013 0.00000 -0.00027 -0.00027 2.07452 A17 2.08886 0.00004 0.00000 0.00055 0.00055 2.08941 A18 2.00324 -0.00008 0.00000 -0.00036 -0.00036 2.00288 A19 2.12124 0.00087 0.00000 0.00197 0.00197 2.12321 A20 2.05240 -0.00046 0.00000 -0.00123 -0.00123 2.05117 A21 2.05190 -0.00041 0.00000 -0.00061 -0.00061 2.05129 A22 2.07753 -0.00002 0.00000 -0.00127 -0.00127 2.07626 A23 2.08990 0.00007 0.00000 0.00045 0.00045 2.09035 A24 2.00613 -0.00012 0.00000 -0.00147 -0.00147 2.00466 A25 1.79884 -0.00022 0.00000 0.00123 0.00123 1.80007 A26 1.75514 0.00038 0.00000 0.00290 0.00290 1.75804 A27 1.59114 -0.00002 0.00000 0.00031 0.00031 1.59145 A28 1.79885 -0.00022 0.00000 0.00123 0.00123 1.80008 A29 1.59114 -0.00002 0.00000 0.00031 0.00031 1.59145 A30 1.75515 0.00038 0.00000 0.00290 0.00290 1.75804 D1 3.06593 0.00011 0.00000 0.00361 0.00361 3.06954 D2 0.29128 0.00021 0.00000 0.00346 0.00345 0.29474 D3 -0.58584 -0.00008 0.00000 -0.00175 -0.00175 -0.58758 D4 2.92270 0.00002 0.00000 -0.00190 -0.00190 2.92080 D5 -1.14017 0.00016 0.00000 0.00207 0.00207 -1.13810 D6 -3.07896 0.00001 0.00000 0.00330 0.00330 -3.07566 D7 0.58782 0.00038 0.00000 0.00357 0.00357 0.59138 D8 1.63438 0.00007 0.00000 0.00235 0.00235 1.63672 D9 -0.30441 -0.00008 0.00000 0.00358 0.00358 -0.30084 D10 -2.92082 0.00029 0.00000 0.00384 0.00384 -2.91698 D11 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D12 2.09626 -0.00007 0.00000 0.00008 0.00008 2.09634 D13 -2.17013 -0.00008 0.00000 0.00001 0.00001 -2.17012 D14 2.17009 0.00008 0.00000 -0.00002 -0.00002 2.17007 D15 -2.01682 0.00001 0.00000 0.00006 0.00007 -2.01676 D16 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D17 -2.09630 0.00007 0.00000 -0.00009 -0.00009 -2.09639 D18 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D19 2.01678 -0.00001 0.00000 -0.00008 -0.00008 2.01670 D20 1.14019 -0.00016 0.00000 -0.00207 -0.00206 1.13813 D21 -1.63436 -0.00007 0.00000 -0.00234 -0.00234 -1.63670 D22 -0.58780 -0.00038 0.00000 -0.00356 -0.00356 -0.59136 D23 2.92084 -0.00029 0.00000 -0.00384 -0.00384 2.91700 D24 3.07898 -0.00001 0.00000 -0.00330 -0.00330 3.07568 D25 0.30443 0.00008 0.00000 -0.00357 -0.00357 0.30086 D26 0.58585 0.00008 0.00000 0.00175 0.00175 0.58761 D27 -3.06591 -0.00011 0.00000 -0.00360 -0.00360 -3.06952 D28 -2.92268 -0.00002 0.00000 0.00190 0.00190 -2.92078 D29 -0.29127 -0.00021 0.00000 -0.00345 -0.00345 -0.29472 D30 1.13827 -0.00025 0.00000 -0.00105 -0.00105 1.13722 D31 -1.63638 -0.00015 0.00000 -0.00120 -0.00120 -1.63758 D32 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D33 -2.09794 0.00007 0.00000 0.00103 0.00103 -2.09691 D34 2.16678 0.00015 0.00000 0.00214 0.00214 2.16893 D35 -2.16683 -0.00015 0.00000 -0.00215 -0.00215 -2.16898 D36 2.01844 -0.00009 0.00000 -0.00112 -0.00112 2.01732 D37 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D38 2.09790 -0.00007 0.00000 -0.00104 -0.00104 2.09685 D39 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D40 -2.01849 0.00009 0.00000 0.00110 0.00111 -2.01738 D41 -1.13825 0.00025 0.00000 0.00106 0.00106 -1.13719 D42 1.63640 0.00015 0.00000 0.00121 0.00121 1.63761 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.005282 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-6.725478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679046 2.706401 0.236634 2 6 0 1.415131 1.548525 0.081325 3 6 0 0.880085 0.424046 -0.517320 4 6 0 -0.670980 -0.163205 0.839395 5 6 0 -0.594033 0.787804 1.838776 6 6 0 -0.875776 2.117706 1.596700 7 1 0 1.101821 3.540044 0.765106 8 1 0 2.269249 1.412190 0.722167 9 1 0 0.006544 0.555450 2.701390 10 1 0 -1.631586 2.366217 0.875254 11 1 0 -0.742358 2.841765 2.378314 12 1 0 -0.044651 2.967041 -0.512913 13 1 0 1.459281 -0.478818 -0.567594 14 1 0 0.171273 0.548736 -1.314701 15 1 0 -1.417387 -0.052717 0.074902 16 1 0 -0.386630 -1.177705 1.046985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380804 0.000000 3 C 2.412055 1.381703 0.000000 4 C 3.228084 2.802954 2.142741 0.000000 5 C 2.805103 2.775620 2.802950 1.381703 0.000000 6 C 2.147979 2.805100 3.228097 2.412055 1.380804 7 H 1.073770 2.128818 3.376866 4.106384 3.406392 8 H 2.107005 1.076468 2.107731 3.337747 3.136089 9 H 3.339741 3.136089 3.337728 2.107731 1.076468 10 H 2.421276 3.252910 3.466955 2.705924 2.120443 11 H 2.574006 3.406374 4.106383 3.376864 2.128816 12 H 1.074006 2.120441 2.705916 3.466910 3.252896 13 H 3.376562 2.129124 1.073853 2.572400 3.407499 14 H 2.705548 2.120295 1.074141 2.419996 3.253808 15 H 3.468994 3.253793 2.420001 1.074141 2.120292 16 H 4.108359 3.407517 2.572396 1.073853 2.129126 6 7 8 9 10 6 C 0.000000 7 H 2.574001 0.000000 8 H 3.339722 2.427446 0.000000 9 H 2.107006 3.722449 3.125885 0.000000 10 H 1.074006 2.976829 4.018720 3.049118 0.000000 11 H 1.073770 2.547750 3.722403 2.427441 1.809989 12 H 2.421281 1.809989 3.049117 4.018722 2.192341 13 H 4.108358 4.249132 2.428053 3.723763 4.441790 14 H 3.469039 3.760244 3.048916 4.019473 3.368893 15 H 2.705540 4.441927 4.019475 3.048915 2.556890 16 H 3.376565 4.955007 3.723809 2.428058 3.760159 11 12 13 14 15 11 H 0.000000 12 H 2.976857 0.000000 13 H 4.954984 3.760153 0.000000 14 H 4.441966 2.556890 1.809144 0.000000 15 H 3.760238 3.368808 2.978184 2.194671 0.000000 16 H 4.249132 4.441751 2.550038 2.978157 1.809145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073974 -1.205945 0.179344 2 6 0 1.387810 -0.000175 -0.415841 3 6 0 1.071387 1.206108 0.179020 4 6 0 -1.071355 1.206128 0.179045 5 6 0 -1.387810 -0.000135 -0.415841 6 6 0 -1.074005 -1.205926 0.179319 7 1 0 1.273854 -2.124568 -0.339463 8 1 0 1.562943 -0.000249 -1.477967 9 1 0 -1.562943 -0.000182 -1.477967 10 1 0 -1.096196 -1.278441 1.250645 11 1 0 -1.273896 -2.124530 -0.339518 12 1 0 1.096144 -1.278430 1.250672 13 1 0 1.275040 2.124563 -0.338788 14 1 0 1.097362 1.278460 1.250407 15 1 0 -1.097309 1.278448 1.250435 16 1 0 -1.274998 2.124602 -0.338734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342659 3.7537682 2.3796292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.7893027116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602790287 A.U. after 10 cycles Convg = 0.3895D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486137 -0.000711369 0.000406074 2 6 0.000087608 0.001030823 -0.000756403 3 6 -0.000788543 -0.000568567 0.000963805 4 6 0.001146762 0.000164193 -0.000729063 5 6 -0.001106561 0.000578818 0.000288221 6 6 0.000631307 -0.000656418 0.000279134 7 1 0.000153925 0.000097207 -0.000255636 8 1 -0.000157116 0.000003269 -0.000038011 9 1 -0.000028614 0.000051937 -0.000150417 10 1 -0.000173066 0.000010690 0.000112489 11 1 -0.000280573 -0.000067085 0.000124160 12 1 0.000107242 0.000117069 -0.000132664 13 1 0.000109014 0.000073805 -0.000118508 14 1 0.000150375 0.000014088 -0.000198684 15 1 -0.000195022 -0.000116911 0.000103361 16 1 -0.000142876 -0.000021549 0.000102142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146762 RMS 0.000441811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000667730 RMS 0.000178515 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14775 0.00527 0.00584 0.01407 0.01978 Eigenvalues --- 0.02016 0.03198 0.04064 0.05253 0.05969 Eigenvalues --- 0.06280 0.06404 0.06574 0.06745 0.07023 Eigenvalues --- 0.07860 0.07884 0.08172 0.08275 0.08674 Eigenvalues --- 0.09587 0.09918 0.14999 0.15102 0.15773 Eigenvalues --- 0.15854 0.19218 0.24006 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34446 Eigenvalues --- 0.34541 0.34598 0.35905 0.38575 0.40595 Eigenvalues --- 0.43814 0.476561000.000001000.000001000.00000 Eigenvalues --- 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 R9 D7 1 0.61917 -0.53429 -0.14218 -0.14218 -0.14093 D22 D25 D9 R1 R12 1 0.14079 -0.12495 0.12482 0.10687 0.10687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.10687 -0.00109 -0.14775 2 R2 0.00404 -0.00753 -0.00049 0.00527 3 R3 0.00296 -0.00376 0.00005 0.00584 4 R4 -0.05326 -0.14218 0.00000 0.01407 5 R5 -0.00004 0.02098 0.00000 0.01978 6 R6 0.58202 0.61917 0.00002 0.02016 7 R7 -0.00414 -0.01227 -0.00008 0.03198 8 R8 -0.00306 -0.00828 0.00000 0.04064 9 R9 -0.05326 -0.14218 0.00000 0.05253 10 R10 -0.00306 -0.00828 -0.00005 0.05969 11 R11 -0.00414 -0.01227 0.00000 0.06280 12 R12 0.05308 0.10687 0.00000 0.06404 13 R13 -0.00004 0.02098 0.00000 0.06574 14 R14 0.00296 -0.00376 -0.00007 0.06745 15 R15 0.00404 -0.00753 -0.00020 0.07023 16 R16 -0.58357 -0.53429 0.00000 0.07860 17 A1 -0.04348 -0.05177 0.00003 0.07884 18 A2 -0.01366 -0.00575 0.00004 0.08172 19 A3 -0.02033 0.00693 0.00000 0.08275 20 A4 -0.00010 -0.07274 0.00000 0.08674 21 A5 -0.00692 0.03413 -0.00016 0.09587 22 A6 0.00687 0.05184 0.00001 0.09918 23 A7 -0.10938 -0.09938 0.00000 0.14999 24 A8 0.04403 0.05372 0.00010 0.15102 25 A9 0.01429 0.02168 0.00045 0.15773 26 A10 -0.04292 -0.01071 0.00000 0.15854 27 A11 -0.00084 -0.09016 0.00000 0.19218 28 A12 0.02074 0.02511 0.00046 0.24006 29 A13 -0.10938 -0.09936 0.00001 0.34436 30 A14 -0.00084 -0.09018 0.00000 0.34437 31 A15 -0.04292 -0.01069 0.00000 0.34437 32 A16 0.01429 0.02170 0.00003 0.34437 33 A17 0.04403 0.05370 0.00000 0.34441 34 A18 0.02074 0.02511 0.00000 0.34441 35 A19 -0.00010 -0.07274 0.00003 0.34446 36 A20 0.00687 0.05185 0.00007 0.34541 37 A21 -0.00692 0.03412 0.00000 0.34598 38 A22 -0.01366 -0.00577 -0.00026 0.35905 39 A23 -0.04348 -0.05175 0.00000 0.38575 40 A24 -0.02033 0.00693 0.00000 0.40595 41 A25 0.11040 0.10521 -0.00086 0.43814 42 A26 0.04271 -0.05908 -0.00023 0.47656 43 A27 -0.00028 0.05803 0.000001000.00000 44 A28 0.11040 0.10519 0.000001000.00000 45 A29 -0.00028 0.05806 0.000001000.00000 46 A30 0.04271 -0.05910 0.000001000.00000 47 D1 0.16474 0.06123 0.000001000.00000 48 D2 0.16383 0.00888 0.000001000.00000 49 D3 -0.00643 -0.04464 0.000001000.00000 50 D4 -0.00734 -0.09699 0.000001000.00000 51 D5 0.05670 0.01827 0.000001000.00000 52 D6 0.16611 0.07602 0.000001000.00000 53 D7 -0.00481 -0.14093 0.000001000.00000 54 D8 0.05485 0.06708 0.000001000.00000 55 D9 0.16426 0.12482 0.000001000.00000 56 D10 -0.00666 -0.09213 0.000001000.00000 57 D11 0.00000 0.00016 0.000001000.00000 58 D12 -0.00336 -0.01939 0.000001000.00000 59 D13 0.01260 -0.01527 0.000001000.00000 60 D14 -0.01260 0.01560 0.000001000.00000 61 D15 -0.01596 -0.00395 0.000001000.00000 62 D16 0.00000 0.00017 0.000001000.00000 63 D17 0.00336 0.01973 0.000001000.00000 64 D18 0.00000 0.00018 0.000001000.00000 65 D19 0.01596 0.00430 0.000001000.00000 66 D20 -0.05670 -0.01843 0.000001000.00000 67 D21 -0.05485 -0.06723 0.000001000.00000 68 D22 0.00481 0.14079 0.000001000.00000 69 D23 0.00665 0.09199 0.000001000.00000 70 D24 -0.16611 -0.07615 0.000001000.00000 71 D25 -0.16426 -0.12495 0.000001000.00000 72 D26 0.00643 0.04451 0.000001000.00000 73 D27 -0.16474 -0.06135 0.000001000.00000 74 D28 0.00734 0.09686 0.000001000.00000 75 D29 -0.16383 -0.00900 0.000001000.00000 76 D30 0.05467 0.08514 0.000001000.00000 77 D31 0.05376 0.03279 0.000001000.00000 78 D32 0.00000 0.00016 0.000001000.00000 79 D33 -0.00332 -0.02698 0.000001000.00000 80 D34 0.01271 -0.04013 0.000001000.00000 81 D35 -0.01271 0.04046 0.000001000.00000 82 D36 -0.01603 0.01332 0.000001000.00000 83 D37 0.00000 0.00017 0.000001000.00000 84 D38 0.00332 0.02731 0.000001000.00000 85 D39 0.00000 0.00017 0.000001000.00000 86 D40 0.01603 -0.01298 0.000001000.00000 87 D41 -0.05467 -0.08530 0.000001000.00000 88 D42 -0.05376 -0.03294 0.000001000.00000 RFO step: Lambda0=8.052761995D-06 Lambda=-5.16078685D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643558 RMS(Int)= 0.00006624 Iteration 2 RMS(Cart)= 0.00006819 RMS(Int)= 0.00004323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60934 -0.00067 0.00000 0.00208 0.00208 2.61142 R2 2.02913 0.00001 0.00000 0.00034 0.00034 2.02947 R3 2.02958 0.00005 0.00000 0.00099 0.00099 2.03057 R4 2.61104 0.00022 0.00000 -0.00237 -0.00237 2.60867 R5 2.03423 -0.00015 0.00000 0.00041 0.00041 2.03464 R6 4.04919 -0.00043 0.00000 -0.02016 -0.02016 4.02904 R7 2.02929 0.00000 0.00000 0.00015 0.00015 2.02944 R8 2.02983 0.00005 0.00000 0.00063 0.00063 2.03047 R9 2.61104 0.00022 0.00000 -0.00238 -0.00238 2.60866 R10 2.02983 0.00005 0.00000 0.00063 0.00063 2.03047 R11 2.02929 0.00000 0.00000 0.00015 0.00015 2.02944 R12 2.60934 -0.00067 0.00000 0.00208 0.00208 2.61142 R13 2.03423 -0.00015 0.00000 0.00041 0.00041 2.03464 R14 2.02958 0.00005 0.00000 0.00099 0.00099 2.03057 R15 2.02913 0.00001 0.00000 0.00034 0.00034 2.02947 R16 4.05909 0.00064 0.00000 -0.03479 -0.03479 4.02430 A1 2.09035 -0.00007 0.00000 -0.00256 -0.00273 2.08762 A2 2.07626 -0.00002 0.00000 -0.00572 -0.00584 2.07041 A3 2.00466 -0.00005 0.00000 -0.00605 -0.00620 1.99846 A4 2.12321 0.00020 0.00000 -0.00382 -0.00383 2.11939 A5 2.05129 -0.00013 0.00000 0.00115 0.00115 2.05244 A6 2.05117 -0.00012 0.00000 0.00122 0.00122 2.05239 A7 1.80187 0.00013 0.00000 0.00655 0.00655 1.80842 A8 2.08941 -0.00009 0.00000 -0.00420 -0.00421 2.08520 A9 2.07452 -0.00003 0.00000 0.00171 0.00168 2.07621 A10 1.76160 0.00013 0.00000 -0.00113 -0.00111 1.76048 A11 1.59497 0.00002 0.00000 0.00315 0.00314 1.59810 A12 2.00288 -0.00002 0.00000 -0.00179 -0.00179 2.00109 A13 1.80187 0.00013 0.00000 0.00653 0.00653 1.80840 A14 1.59497 0.00002 0.00000 0.00318 0.00316 1.59813 A15 1.76159 0.00013 0.00000 -0.00114 -0.00113 1.76046 A16 2.07452 -0.00003 0.00000 0.00170 0.00167 2.07619 A17 2.08941 -0.00009 0.00000 -0.00418 -0.00419 2.08522 A18 2.00288 -0.00002 0.00000 -0.00178 -0.00179 2.00109 A19 2.12321 0.00020 0.00000 -0.00382 -0.00383 2.11938 A20 2.05117 -0.00012 0.00000 0.00121 0.00121 2.05238 A21 2.05129 -0.00013 0.00000 0.00116 0.00115 2.05244 A22 2.07626 -0.00002 0.00000 -0.00571 -0.00583 2.07043 A23 2.09035 -0.00007 0.00000 -0.00257 -0.00275 2.08760 A24 2.00466 -0.00005 0.00000 -0.00605 -0.00620 1.99845 A25 1.80007 -0.00001 0.00000 0.00901 0.00901 1.80908 A26 1.75804 0.00029 0.00000 0.01195 0.01194 1.76998 A27 1.59145 0.00000 0.00000 0.00745 0.00748 1.59894 A28 1.80008 -0.00001 0.00000 0.00903 0.00902 1.80909 A29 1.59145 0.00000 0.00000 0.00743 0.00746 1.59891 A30 1.75804 0.00029 0.00000 0.01196 0.01196 1.77000 D1 3.06954 0.00005 0.00000 0.00654 0.00650 3.07604 D2 0.29474 0.00023 0.00000 0.01069 0.01065 0.30538 D3 -0.58758 -0.00026 0.00000 -0.02580 -0.02575 -0.61333 D4 2.92080 -0.00008 0.00000 -0.02165 -0.02160 2.89920 D5 -1.13810 0.00020 0.00000 0.01482 0.01482 -1.12328 D6 -3.07566 0.00000 0.00000 0.01361 0.01361 -3.06205 D7 0.59138 0.00029 0.00000 0.02303 0.02303 0.61441 D8 1.63672 0.00003 0.00000 0.01066 0.01066 1.64738 D9 -0.30084 -0.00018 0.00000 0.00945 0.00945 -0.29138 D10 -2.91698 0.00012 0.00000 0.01887 0.01887 -2.89811 D11 -0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00018 D12 2.09634 0.00000 0.00000 0.00360 0.00361 2.09995 D13 -2.17012 0.00000 0.00000 0.00235 0.00236 -2.16776 D14 2.17007 0.00000 0.00000 -0.00266 -0.00266 2.16741 D15 -2.01676 0.00000 0.00000 0.00109 0.00110 -2.01566 D16 -0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00018 D17 -2.09639 0.00000 0.00000 -0.00391 -0.00392 -2.10031 D18 -0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00019 D19 2.01670 0.00000 0.00000 -0.00141 -0.00142 2.01528 D20 1.13813 -0.00020 0.00000 -0.01468 -0.01468 1.12345 D21 -1.63670 -0.00003 0.00000 -0.01052 -0.01052 -1.64721 D22 -0.59136 -0.00029 0.00000 -0.02290 -0.02290 -0.61426 D23 2.91700 -0.00012 0.00000 -0.01874 -0.01874 2.89826 D24 3.07568 0.00000 0.00000 -0.01349 -0.01350 3.06218 D25 0.30086 0.00018 0.00000 -0.00933 -0.00933 0.29152 D26 0.58761 0.00026 0.00000 0.02592 0.02587 0.61348 D27 -3.06952 -0.00005 0.00000 -0.00642 -0.00638 -3.07590 D28 -2.92078 0.00008 0.00000 0.02177 0.02173 -2.89905 D29 -0.29472 -0.00023 0.00000 -0.01057 -0.01053 -0.30525 D30 1.13722 -0.00027 0.00000 -0.01342 -0.01342 1.12379 D31 -1.63758 -0.00009 0.00000 -0.00927 -0.00928 -1.64686 D32 -0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00017 D33 -2.09691 0.00003 0.00000 0.00225 0.00226 -2.09464 D34 2.16893 0.00004 0.00000 0.00546 0.00549 2.17441 D35 -2.16898 -0.00004 0.00000 -0.00576 -0.00579 -2.17477 D36 2.01732 -0.00002 0.00000 -0.00336 -0.00338 2.01395 D37 -0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00018 D38 2.09685 -0.00003 0.00000 -0.00256 -0.00257 2.09428 D39 -0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00019 D40 -2.01738 0.00002 0.00000 0.00305 0.00306 -2.01432 D41 -1.13719 0.00027 0.00000 0.01356 0.01356 -1.12363 D42 1.63761 0.00009 0.00000 0.00941 0.00942 1.64702 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.027033 0.001800 NO RMS Displacement 0.006443 0.001200 NO Predicted change in Energy=-2.184616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674116 2.703031 0.244090 2 6 0 1.416173 1.549186 0.077808 3 6 0 0.875928 0.424772 -0.513348 4 6 0 -0.667513 -0.159498 0.836527 5 6 0 -0.597564 0.786695 1.839251 6 6 0 -0.867290 2.119392 1.592608 7 1 0 1.103640 3.540201 0.761797 8 1 0 2.278517 1.415549 0.708484 9 1 0 -0.007761 0.549718 2.708286 10 1 0 -1.629210 2.366446 0.876330 11 1 0 -0.745285 2.839955 2.379544 12 1 0 -0.044050 2.966461 -0.510533 13 1 0 1.455990 -0.477795 -0.560595 14 1 0 0.170008 0.546317 -1.314224 15 1 0 -1.415958 -0.053845 0.072874 16 1 0 -0.380712 -1.173104 1.045522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381903 0.000000 3 C 2.409338 1.380448 0.000000 4 C 3.216368 2.799464 2.132075 0.000000 5 C 2.798938 2.781944 2.799445 1.380445 0.000000 6 C 2.129570 2.798920 3.216457 2.409337 1.381907 7 H 1.073948 2.128299 3.373981 4.102480 3.411275 8 H 2.108880 1.076684 2.107550 3.343091 3.153718 9 H 3.342750 3.153718 3.342969 2.107544 1.076684 10 H 2.412121 3.252677 3.460784 2.703117 2.118284 11 H 2.567803 3.411154 4.102471 3.373969 2.128289 12 H 1.074530 2.118270 2.703064 3.460477 3.252576 13 H 3.372907 2.125511 1.073932 2.561743 3.402246 14 H 2.708114 2.120477 1.074476 2.413576 3.254436 15 H 3.463826 3.254335 2.413602 1.074476 2.120463 16 H 4.096264 3.402370 2.561723 1.073932 2.125522 6 7 8 9 10 6 C 0.000000 7 H 2.567783 0.000000 8 H 3.342629 2.428440 0.000000 9 H 2.108887 3.737248 3.158471 0.000000 10 H 1.074529 2.976456 4.025259 3.047238 0.000000 11 H 1.073948 2.554599 3.736944 2.428414 1.806983 12 H 2.412147 1.806985 3.047236 4.025266 2.190009 13 H 4.096253 4.244663 2.423193 3.726115 4.435416 14 H 3.464133 3.760967 3.048396 4.026438 3.368765 15 H 2.708059 4.442989 4.026445 3.048394 2.559067 16 H 3.372920 4.949650 3.726421 2.423220 3.757098 11 12 13 14 15 11 H 0.000000 12 H 2.976623 0.000000 13 H 4.949494 3.757064 0.000000 14 H 4.443248 2.559069 1.808455 0.000000 15 H 3.760931 3.368197 2.971380 2.190782 0.000000 16 H 4.244663 4.435160 2.537033 2.971212 1.808457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064674 1.205204 0.177625 2 6 0 -1.390972 -0.000340 -0.413857 3 6 0 -1.066148 -1.204133 0.178604 4 6 0 1.065927 -1.204269 0.178766 5 6 0 1.390972 -0.000620 -0.413857 6 6 0 1.064896 1.205067 0.177463 7 1 0 -1.277156 2.123526 -0.337060 8 1 0 -1.579236 -0.000985 -1.473953 9 1 0 1.579235 -0.001450 -1.473953 10 1 0 1.095187 1.277738 1.249104 11 1 0 1.277442 2.123264 -0.337419 12 1 0 -1.094822 1.277677 1.249283 13 1 0 -1.268658 -2.121125 -0.342400 14 1 0 -1.095574 -1.281392 1.249895 15 1 0 1.095208 -1.281329 1.250075 16 1 0 1.268374 -2.121387 -0.342041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5454340 3.7691970 2.3868864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.0384446767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 453283 trying DSYEV. 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=4687201. SCF Done: E(RHF) = -231.602760825 A.U. after 14 cycles Convg = 0.1603D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159331 0.001090747 -0.000334130 2 6 0.000334774 0.000133628 0.000019310 3 6 0.001138721 -0.000828319 -0.000875293 4 6 -0.000529817 -0.001459573 0.000584056 5 6 -0.000051339 -0.000012802 0.000356917 6 6 -0.000730200 0.000875224 0.000165244 7 1 0.000005260 -0.000010654 0.000258698 8 1 -0.000602809 -0.000146160 0.000282322 9 1 0.000345600 0.000213276 -0.000547217 10 1 0.000254802 0.000102308 -0.000137593 11 1 0.000238826 0.000078893 0.000052799 12 1 -0.000178259 -0.000060297 0.000241107 13 1 0.000079502 -0.000072423 -0.000434854 14 1 -0.000137320 0.000075462 0.000422755 15 1 0.000363004 0.000263721 -0.000015520 16 1 -0.000371414 -0.000243031 -0.000038599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459573 RMS 0.000467009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000982255 RMS 0.000315112 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13820 0.00583 0.01391 0.01439 0.01707 Eigenvalues --- 0.01980 0.04098 0.04132 0.05270 0.05950 Eigenvalues --- 0.06252 0.06433 0.06626 0.06641 0.07028 Eigenvalues --- 0.07825 0.07851 0.08113 0.08289 0.08682 Eigenvalues --- 0.09623 0.10001 0.14548 0.14973 0.15143 Eigenvalues --- 0.15975 0.19260 0.23713 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34544 0.34598 0.35874 0.38571 0.40593 Eigenvalues --- 0.43882 0.473761000.000001000.000001000.00000 Eigenvalues --- 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 R9 R4 A28 1 0.58488 -0.58357 -0.13996 -0.13995 0.11266 A25 R12 R1 D23 D10 1 0.11265 0.11198 0.11198 0.10923 -0.10905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.11198 0.00055 -0.13820 2 R2 0.00415 -0.00676 0.00000 0.00583 3 R3 0.00306 -0.00227 0.00000 0.01391 4 R4 -0.05300 -0.13995 -0.00081 0.01439 5 R5 0.00004 0.02177 0.00032 0.01707 6 R6 0.58388 0.58488 0.00000 0.01980 7 R7 -0.00404 -0.01169 0.00000 0.04098 8 R8 -0.00296 -0.00744 0.00017 0.04132 9 R9 -0.05300 -0.13996 0.00000 0.05270 10 R10 -0.00296 -0.00744 -0.00022 0.05950 11 R11 -0.00404 -0.01170 0.00000 0.06252 12 R12 0.05322 0.11198 0.00000 0.06433 13 R13 0.00004 0.02177 0.00000 0.06626 14 R14 0.00306 -0.00227 0.00012 0.06641 15 R15 0.00415 -0.00676 -0.00034 0.07028 16 R16 -0.58201 -0.58357 0.00032 0.07825 17 A1 -0.04566 -0.04976 0.00000 0.07851 18 A2 -0.01535 -0.01997 0.00026 0.08113 19 A3 -0.02154 -0.00301 0.00000 0.08289 20 A4 0.00019 -0.08320 0.00000 0.08682 21 A5 -0.00677 0.03257 -0.00012 0.09623 22 A6 0.00677 0.04787 -0.00006 0.10001 23 A7 -0.11057 -0.09424 0.00009 0.14548 24 A8 0.04453 0.04989 0.00000 0.14973 25 A9 0.01494 0.02100 -0.00005 0.15143 26 A10 -0.04311 -0.01909 0.00000 0.15975 27 A11 0.00044 -0.07045 0.00000 0.19260 28 A12 0.02106 0.02339 0.00173 0.23713 29 A13 -0.11057 -0.09427 -0.00002 0.34437 30 A14 0.00045 -0.07041 0.00000 0.34437 31 A15 -0.04311 -0.01912 0.00000 0.34437 32 A16 0.01493 0.02097 0.00000 0.34439 33 A17 0.04454 0.04993 0.00000 0.34441 34 A18 0.02106 0.02339 0.00000 0.34441 35 A19 0.00017 -0.08322 -0.00004 0.34446 36 A20 0.00678 0.04787 -0.00026 0.34544 37 A21 -0.00676 0.03258 0.00000 0.34598 38 A22 -0.01536 -0.01995 -0.00093 0.35874 39 A23 -0.04565 -0.04978 0.00000 0.38571 40 A24 -0.02154 -0.00301 0.00000 0.40593 41 A25 0.10938 0.11265 0.00106 0.43882 42 A26 0.04298 -0.03623 0.00148 0.47376 43 A27 0.00115 0.06275 0.000001000.00000 44 A28 0.10938 0.11266 0.000001000.00000 45 A29 0.00115 0.06272 0.000001000.00000 46 A30 0.04298 -0.03620 0.000001000.00000 47 D1 0.16576 0.09024 0.000001000.00000 48 D2 0.16382 0.08751 0.000001000.00000 49 D3 -0.00443 -0.05481 0.000001000.00000 50 D4 -0.00636 -0.05755 0.000001000.00000 51 D5 0.05447 0.02492 0.000001000.00000 52 D6 0.16413 0.09072 0.000001000.00000 53 D7 -0.00650 -0.10867 0.000001000.00000 54 D8 0.05365 0.02454 0.000001000.00000 55 D9 0.16331 0.09035 0.000001000.00000 56 D10 -0.00732 -0.10905 0.000001000.00000 57 D11 0.00001 -0.00021 0.000001000.00000 58 D12 -0.00345 -0.01555 0.000001000.00000 59 D13 0.01300 -0.00978 0.000001000.00000 60 D14 -0.01299 0.00935 0.000001000.00000 61 D15 -0.01645 -0.00599 0.000001000.00000 62 D16 0.00000 -0.00023 0.000001000.00000 63 D17 0.00346 0.01511 0.000001000.00000 64 D18 0.00000 -0.00023 0.000001000.00000 65 D19 0.01645 0.00553 0.000001000.00000 66 D20 -0.05446 -0.02471 0.000001000.00000 67 D21 -0.05365 -0.02434 0.000001000.00000 68 D22 0.00650 0.10886 0.000001000.00000 69 D23 0.00731 0.10923 0.000001000.00000 70 D24 -0.16413 -0.09056 0.000001000.00000 71 D25 -0.16332 -0.09019 0.000001000.00000 72 D26 0.00442 0.05499 0.000001000.00000 73 D27 -0.16576 -0.09008 0.000001000.00000 74 D28 0.00637 0.05773 0.000001000.00000 75 D29 -0.16382 -0.08735 0.000001000.00000 76 D30 0.05675 0.07995 0.000001000.00000 77 D31 0.05482 0.07721 0.000001000.00000 78 D32 -0.00001 -0.00022 0.000001000.00000 79 D33 -0.00322 -0.01748 0.000001000.00000 80 D34 0.01319 -0.02464 0.000001000.00000 81 D35 -0.01320 0.02419 0.000001000.00000 82 D36 -0.01641 0.00693 0.000001000.00000 83 D37 0.00000 -0.00023 0.000001000.00000 84 D38 0.00321 0.01702 0.000001000.00000 85 D39 0.00000 -0.00023 0.000001000.00000 86 D40 0.01641 -0.00740 0.000001000.00000 87 D41 -0.05676 -0.07975 0.000001000.00000 88 D42 -0.05481 -0.07701 0.000001000.00000 RFO step: Lambda0=2.226008899D-06 Lambda=-8.00790883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00462572 RMS(Int)= 0.00002629 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61142 0.00098 0.00000 -0.00088 -0.00088 2.61054 R2 2.02947 0.00012 0.00000 -0.00010 -0.00010 2.02937 R3 2.03057 -0.00006 0.00000 -0.00058 -0.00058 2.02998 R4 2.60867 0.00085 0.00000 0.00239 0.00239 2.61106 R5 2.03464 -0.00030 0.00000 -0.00047 -0.00047 2.03417 R6 4.02904 0.00095 0.00000 0.01528 0.01528 4.04432 R7 2.02944 0.00012 0.00000 0.00000 0.00000 2.02944 R8 2.03047 -0.00022 0.00000 -0.00052 -0.00052 2.02994 R9 2.60866 0.00085 0.00000 0.00239 0.00239 2.61105 R10 2.03047 -0.00022 0.00000 -0.00052 -0.00052 2.02995 R11 2.02944 0.00012 0.00000 0.00000 0.00000 2.02944 R12 2.61142 0.00098 0.00000 -0.00088 -0.00088 2.61055 R13 2.03464 -0.00030 0.00000 -0.00047 -0.00047 2.03417 R14 2.03057 -0.00007 0.00000 -0.00058 -0.00058 2.02998 R15 2.02947 0.00012 0.00000 -0.00010 -0.00010 2.02937 R16 4.02430 -0.00029 0.00000 0.01973 0.01972 4.04403 A1 2.08762 0.00000 0.00000 0.00149 0.00143 2.08905 A2 2.07041 0.00015 0.00000 0.00381 0.00377 2.07418 A3 1.99846 0.00003 0.00000 0.00338 0.00333 2.00178 A4 2.11939 0.00087 0.00000 0.00351 0.00351 2.12290 A5 2.05244 -0.00041 0.00000 -0.00154 -0.00154 2.05090 A6 2.05239 -0.00046 0.00000 -0.00202 -0.00202 2.05036 A7 1.80842 -0.00036 0.00000 -0.00453 -0.00453 1.80389 A8 2.08520 0.00021 0.00000 0.00301 0.00301 2.08820 A9 2.07621 -0.00010 0.00000 -0.00149 -0.00150 2.07470 A10 1.76048 0.00027 0.00000 0.00117 0.00117 1.76166 A11 1.59810 -0.00004 0.00000 -0.00157 -0.00158 1.59652 A12 2.00109 -0.00005 0.00000 0.00098 0.00098 2.00207 A13 1.80840 -0.00036 0.00000 -0.00453 -0.00453 1.80387 A14 1.59813 -0.00004 0.00000 -0.00156 -0.00158 1.59656 A15 1.76046 0.00027 0.00000 0.00116 0.00117 1.76163 A16 2.07619 -0.00010 0.00000 -0.00150 -0.00151 2.07468 A17 2.08522 0.00021 0.00000 0.00301 0.00301 2.08823 A18 2.00109 -0.00005 0.00000 0.00098 0.00098 2.00207 A19 2.11938 0.00087 0.00000 0.00351 0.00351 2.12290 A20 2.05238 -0.00046 0.00000 -0.00202 -0.00202 2.05036 A21 2.05244 -0.00041 0.00000 -0.00154 -0.00154 2.05090 A22 2.07043 0.00015 0.00000 0.00382 0.00377 2.07421 A23 2.08760 -0.00001 0.00000 0.00148 0.00143 2.08902 A24 1.99845 0.00003 0.00000 0.00338 0.00332 2.00178 A25 1.80908 -0.00013 0.00000 -0.00510 -0.00510 1.80398 A26 1.76998 -0.00012 0.00000 -0.00585 -0.00585 1.76413 A27 1.59894 -0.00006 0.00000 -0.00530 -0.00528 1.59365 A28 1.80909 -0.00013 0.00000 -0.00510 -0.00510 1.80400 A29 1.59891 -0.00006 0.00000 -0.00530 -0.00529 1.59362 A30 1.77000 -0.00012 0.00000 -0.00584 -0.00584 1.76416 D1 3.07604 -0.00017 0.00000 -0.00222 -0.00224 3.07380 D2 0.30538 -0.00008 0.00000 -0.00160 -0.00161 0.30377 D3 -0.61333 0.00018 0.00000 0.01602 0.01604 -0.59730 D4 2.89920 0.00027 0.00000 0.01664 0.01666 2.91586 D5 -1.12328 0.00003 0.00000 -0.00825 -0.00825 -1.13153 D6 -3.06205 -0.00015 0.00000 -0.00797 -0.00797 -3.07002 D7 0.61441 -0.00027 0.00000 -0.01335 -0.01335 0.60107 D8 1.64738 -0.00004 0.00000 -0.00878 -0.00878 1.63860 D9 -0.29138 -0.00023 0.00000 -0.00850 -0.00850 -0.29988 D10 -2.89811 -0.00035 0.00000 -0.01388 -0.01388 -2.91199 D11 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00020 D12 2.09995 -0.00018 0.00000 -0.00283 -0.00283 2.09712 D13 -2.16776 -0.00020 0.00000 -0.00204 -0.00204 -2.16980 D14 2.16741 0.00020 0.00000 0.00199 0.00199 2.16940 D15 -2.01566 0.00002 0.00000 -0.00082 -0.00081 -2.01647 D16 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D17 -2.10031 0.00018 0.00000 0.00279 0.00278 -2.09753 D18 -0.00019 0.00000 0.00000 -0.00003 -0.00003 -0.00021 D19 2.01528 -0.00002 0.00000 0.00077 0.00077 2.01605 D20 1.12345 -0.00003 0.00000 0.00827 0.00827 1.13172 D21 -1.64721 0.00004 0.00000 0.00879 0.00880 -1.63842 D22 -0.61426 0.00027 0.00000 0.01337 0.01336 -0.60090 D23 2.89826 0.00035 0.00000 0.01390 0.01389 2.91215 D24 3.06218 0.00015 0.00000 0.00798 0.00798 3.07016 D25 0.29152 0.00023 0.00000 0.00851 0.00851 0.30003 D26 0.61348 -0.00019 0.00000 -0.01600 -0.01602 0.59746 D27 -3.07590 0.00016 0.00000 0.00224 0.00225 -3.07365 D28 -2.89905 -0.00027 0.00000 -0.01663 -0.01664 -2.91570 D29 -0.30525 0.00008 0.00000 0.00161 0.00162 -0.30363 D30 1.12379 0.00009 0.00000 0.00798 0.00798 1.13177 D31 -1.64686 0.00017 0.00000 0.00861 0.00860 -1.63825 D32 -0.00017 0.00000 0.00000 -0.00002 -0.00002 -0.00020 D33 -2.09464 -0.00011 0.00000 -0.00155 -0.00155 -2.09619 D34 2.17441 -0.00011 0.00000 -0.00302 -0.00302 2.17140 D35 -2.17477 0.00011 0.00000 0.00298 0.00297 -2.17180 D36 2.01395 0.00000 0.00000 0.00145 0.00144 2.01539 D37 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D38 2.09428 0.00011 0.00000 0.00150 0.00150 2.09578 D39 -0.00019 0.00000 0.00000 -0.00003 -0.00003 -0.00021 D40 -2.01432 0.00000 0.00000 -0.00150 -0.00149 -2.01581 D41 -1.12363 -0.00009 0.00000 -0.00796 -0.00796 -1.13159 D42 1.64702 -0.00017 0.00000 -0.00859 -0.00858 1.63844 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.019673 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-3.906277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676820 2.705524 0.240019 2 6 0 1.415304 1.549125 0.079541 3 6 0 0.879168 0.423756 -0.516470 4 6 0 -0.670141 -0.162722 0.838512 5 6 0 -0.595910 0.787583 1.838775 6 6 0 -0.872127 2.119025 1.595162 7 1 0 1.103321 3.540781 0.763176 8 1 0 2.270947 1.412974 0.718328 9 1 0 0.002649 0.553927 2.702397 10 1 0 -1.629834 2.367837 0.875493 11 1 0 -0.744200 2.841039 2.379753 12 1 0 -0.045361 2.967569 -0.510805 13 1 0 1.459203 -0.478727 -0.565654 14 1 0 0.171865 0.547064 -1.315485 15 1 0 -1.417507 -0.054347 0.074571 16 1 0 -0.385169 -1.176926 1.047109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412403 1.381712 0.000000 4 C 3.224799 2.802773 2.140161 0.000000 5 C 2.802563 2.778458 2.802749 1.381708 0.000000 6 C 2.140007 2.802540 3.224897 2.412402 1.381441 7 H 1.073895 2.128705 3.376920 4.106918 3.409458 8 H 2.107298 1.076435 2.107209 3.338751 3.140921 9 H 3.338740 3.140921 3.338613 2.107202 1.076435 10 H 2.416301 3.252182 3.465848 2.706677 2.119932 11 H 2.572183 3.409321 4.106907 3.376905 2.128691 12 H 1.074221 2.119914 2.706617 3.465505 3.252072 13 H 3.376490 2.128471 1.073934 2.570146 3.407097 14 H 2.708047 2.120463 1.074200 2.419188 3.255255 15 H 3.468497 3.255145 2.419221 1.074201 2.120445 16 H 4.105196 3.407234 2.570119 1.073934 2.128484 6 7 8 9 10 6 C 0.000000 7 H 2.572156 0.000000 8 H 3.338602 2.427535 0.000000 9 H 2.107305 3.727379 3.133634 0.000000 10 H 1.074220 2.976332 4.019024 3.048417 0.000000 11 H 1.073896 2.552704 3.727038 2.427502 1.808608 12 H 2.416334 1.808610 3.048413 4.019035 2.189077 13 H 4.105185 4.248398 2.426123 3.723988 4.440943 14 H 3.468839 3.761753 3.048334 4.021450 3.370715 15 H 2.707985 4.444514 4.021461 3.048330 2.559987 16 H 3.376505 4.955097 3.724329 2.426156 3.760849 11 12 13 14 15 11 H 0.000000 12 H 2.976527 0.000000 13 H 4.954922 3.760808 0.000000 14 H 4.444804 2.559989 1.808793 0.000000 15 H 3.761711 3.370079 2.977491 2.195462 0.000000 16 H 4.248398 4.440655 2.547587 2.977294 1.808795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069883 1.206296 0.178574 2 6 0 -1.389229 0.000274 -0.414636 3 6 0 -1.070201 -1.206107 0.178655 4 6 0 1.069959 -1.206256 0.178838 5 6 0 1.389229 -0.000034 -0.414636 6 6 0 1.070125 1.206147 0.178391 7 1 0 -1.276195 2.124612 -0.338516 8 1 0 -1.566817 0.000027 -1.476321 9 1 0 1.566817 -0.000485 -1.476321 10 1 0 1.094738 1.279397 1.249829 11 1 0 1.276509 2.124322 -0.338920 12 1 0 -1.094339 1.279320 1.250031 13 1 0 -1.273950 -2.123785 -0.340660 14 1 0 -1.097931 -1.280667 1.249906 15 1 0 1.097532 -1.280589 1.250109 16 1 0 1.273637 -2.124075 -0.340255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350037 3.7593371 2.3809913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8393453269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602799924 A.U. after 10 cycles Convg = 0.6111D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122246 -0.000102929 0.000006774 2 6 -0.000061352 0.000049706 -0.000408789 3 6 0.000062483 -0.000003518 0.000403113 4 6 0.000366606 0.000111861 0.000136858 5 6 -0.000391583 -0.000074566 -0.000119781 6 6 0.000042459 -0.000133029 0.000076924 7 1 0.000043078 -0.000021690 0.000029085 8 1 -0.000119154 0.000022529 0.000021168 9 1 0.000016181 0.000073997 -0.000097140 10 1 -0.000089666 -0.000023408 0.000083720 11 1 0.000030759 -0.000024922 0.000037942 12 1 0.000091046 0.000046689 -0.000074239 13 1 0.000080065 0.000070775 -0.000138803 14 1 -0.000058692 -0.000000903 0.000022004 15 1 0.000022381 0.000028242 -0.000049553 16 1 -0.000156856 -0.000018833 0.000070716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408789 RMS 0.000134324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205677 RMS 0.000071163 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12751 0.00583 0.01401 0.01516 0.01852 Eigenvalues --- 0.01981 0.04016 0.04074 0.05260 0.05903 Eigenvalues --- 0.06273 0.06417 0.06592 0.06672 0.07043 Eigenvalues --- 0.07846 0.07853 0.08126 0.08279 0.08679 Eigenvalues --- 0.09594 0.09957 0.14519 0.14977 0.15155 Eigenvalues --- 0.15900 0.19243 0.23315 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34552 0.34598 0.35833 0.38574 0.40599 Eigenvalues --- 0.43941 0.476291000.000001000.000001000.00000 Eigenvalues --- 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 R9 R4 D22 1 0.59813 -0.56424 -0.14284 -0.14283 0.12526 D7 R12 R1 A28 A25 1 -0.12523 0.11549 0.11548 0.10920 0.10920 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.11548 -0.00014 -0.12751 2 R2 0.00410 -0.00558 0.00000 0.00583 3 R3 0.00302 -0.00168 0.00000 0.01401 4 R4 -0.05312 -0.14283 0.00001 0.01516 5 R5 0.00001 0.01925 0.00002 0.01852 6 R6 0.58310 0.59813 0.00000 0.01981 7 R7 -0.00408 -0.01085 -0.00010 0.04016 8 R8 -0.00300 -0.00809 0.00000 0.04074 9 R9 -0.05311 -0.14284 0.00000 0.05260 10 R10 -0.00300 -0.00809 -0.00003 0.05903 11 R11 -0.00408 -0.01086 0.00000 0.06273 12 R12 0.05316 0.11549 0.00000 0.06417 13 R13 0.00001 0.01925 0.00000 0.06592 14 R14 0.00302 -0.00168 -0.00009 0.06672 15 R15 0.00410 -0.00558 -0.00010 0.07043 16 R16 -0.58273 -0.56424 -0.00002 0.07846 17 A1 -0.04448 -0.05006 0.00000 0.07853 18 A2 -0.01434 -0.01754 -0.00006 0.08126 19 A3 -0.02083 -0.00129 0.00000 0.08279 20 A4 0.00006 -0.07105 0.00000 0.08679 21 A5 -0.00680 0.02901 -0.00001 0.09594 22 A6 0.00679 0.04917 -0.00004 0.09957 23 A7 -0.11004 -0.09611 0.00025 0.14519 24 A8 0.04427 0.05364 0.00000 0.14977 25 A9 0.01453 0.02048 0.00008 0.15155 26 A10 -0.04300 -0.00853 0.00000 0.15900 27 A11 -0.00012 -0.08494 0.00000 0.19243 28 A12 0.02088 0.02164 0.00032 0.23315 29 A13 -0.11004 -0.09611 0.00000 0.34437 30 A14 -0.00012 -0.08491 0.00000 0.34437 31 A15 -0.04300 -0.00857 -0.00002 0.34437 32 A16 0.01452 0.02045 0.00000 0.34439 33 A17 0.04427 0.05367 0.00000 0.34441 34 A18 0.02088 0.02164 0.00000 0.34441 35 A19 0.00003 -0.07106 0.00003 0.34451 36 A20 0.00680 0.04920 0.00002 0.34552 37 A21 -0.00679 0.02900 0.00000 0.34598 38 A22 -0.01435 -0.01752 -0.00015 0.35833 39 A23 -0.04448 -0.05008 0.00000 0.38574 40 A24 -0.02083 -0.00129 0.00000 0.40599 41 A25 0.10978 0.10920 -0.00011 0.43941 42 A26 0.04291 -0.03985 -0.00042 0.47629 43 A27 0.00044 0.06738 0.000001000.00000 44 A28 0.10978 0.10920 0.000001000.00000 45 A29 0.00044 0.06735 0.000001000.00000 46 A30 0.04291 -0.03982 0.000001000.00000 47 D1 0.16538 0.08084 0.000001000.00000 48 D2 0.16389 0.04794 0.000001000.00000 49 D3 -0.00539 -0.06186 0.000001000.00000 50 D4 -0.00688 -0.09476 0.000001000.00000 51 D5 0.05532 0.02640 0.000001000.00000 52 D6 0.16502 0.07901 0.000001000.00000 53 D7 -0.00576 -0.12523 0.000001000.00000 54 D8 0.05405 0.05521 0.000001000.00000 55 D9 0.16376 0.10782 0.000001000.00000 56 D10 -0.00703 -0.09641 0.000001000.00000 57 D11 0.00001 -0.00005 0.000001000.00000 58 D12 -0.00336 -0.01947 0.000001000.00000 59 D13 0.01283 -0.01753 0.000001000.00000 60 D14 -0.01282 0.01740 0.000001000.00000 61 D15 -0.01620 -0.00201 0.000001000.00000 62 D16 0.00000 -0.00007 0.000001000.00000 63 D17 0.00337 0.01934 0.000001000.00000 64 D18 0.00000 -0.00008 0.000001000.00000 65 D19 0.01619 0.00186 0.000001000.00000 66 D20 -0.05531 -0.02634 0.000001000.00000 67 D21 -0.05405 -0.05515 0.000001000.00000 68 D22 0.00577 0.12526 0.000001000.00000 69 D23 0.00702 0.09645 0.000001000.00000 70 D24 -0.16502 -0.07899 0.000001000.00000 71 D25 -0.16376 -0.10780 0.000001000.00000 72 D26 0.00539 0.06190 0.000001000.00000 73 D27 -0.16539 -0.08082 0.000001000.00000 74 D28 0.00689 0.09480 0.000001000.00000 75 D29 -0.16389 -0.04791 0.000001000.00000 76 D30 0.05580 0.07745 0.000001000.00000 77 D31 0.05431 0.04455 0.000001000.00000 78 D32 -0.00001 -0.00007 0.000001000.00000 79 D33 -0.00320 -0.01913 0.000001000.00000 80 D34 0.01298 -0.02843 0.000001000.00000 81 D35 -0.01298 0.02827 0.000001000.00000 82 D36 -0.01618 0.00922 0.000001000.00000 83 D37 0.00000 -0.00008 0.000001000.00000 84 D38 0.00320 0.01897 0.000001000.00000 85 D39 0.00000 -0.00008 0.000001000.00000 86 D40 0.01618 -0.00938 0.000001000.00000 87 D41 -0.05581 -0.07739 0.000001000.00000 88 D42 -0.05431 -0.04449 0.000001000.00000 RFO step: Lambda0=1.459181971D-07 Lambda=-2.05380953D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052787 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00016 0.00000 -0.00016 -0.00016 2.61037 R2 2.02937 0.00001 0.00000 0.00002 0.00002 2.02939 R3 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 R4 2.61106 -0.00021 0.00000 -0.00054 -0.00054 2.61051 R5 2.03417 -0.00009 0.00000 -0.00007 -0.00007 2.03410 R6 4.04432 0.00002 0.00000 0.00084 0.00084 4.04515 R7 2.02944 -0.00001 0.00000 -0.00004 -0.00004 2.02940 R8 2.02994 0.00002 0.00000 0.00006 0.00006 2.03000 R9 2.61105 -0.00021 0.00000 -0.00054 -0.00054 2.61050 R10 2.02995 0.00002 0.00000 0.00006 0.00006 2.03000 R11 2.02944 -0.00001 0.00000 -0.00004 -0.00004 2.02940 R12 2.61055 -0.00016 0.00000 -0.00016 -0.00016 2.61038 R13 2.03417 -0.00008 0.00000 -0.00007 -0.00007 2.03410 R14 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 R15 2.02937 0.00001 0.00000 0.00002 0.00002 2.02939 R16 4.04403 0.00020 0.00000 0.00043 0.00043 4.04446 A1 2.08905 -0.00003 0.00000 -0.00035 -0.00035 2.08870 A2 2.07418 -0.00001 0.00000 0.00003 0.00002 2.07421 A3 2.00178 0.00001 0.00000 0.00004 0.00004 2.00182 A4 2.12290 0.00015 0.00000 0.00030 0.00030 2.12320 A5 2.05090 -0.00009 0.00000 -0.00030 -0.00030 2.05060 A6 2.05036 -0.00007 0.00000 0.00003 0.00003 2.05039 A7 1.80389 0.00002 0.00000 -0.00004 -0.00004 1.80385 A8 2.08820 -0.00004 0.00000 0.00010 0.00010 2.08830 A9 2.07470 0.00000 0.00000 -0.00004 -0.00004 2.07467 A10 1.76166 0.00011 0.00000 0.00081 0.00081 1.76247 A11 1.59652 -0.00006 0.00000 -0.00102 -0.00102 1.59550 A12 2.00207 0.00000 0.00000 0.00004 0.00004 2.00211 A13 1.80387 0.00002 0.00000 -0.00004 -0.00005 1.80383 A14 1.59656 -0.00006 0.00000 -0.00102 -0.00102 1.59554 A15 1.76163 0.00011 0.00000 0.00080 0.00080 1.76243 A16 2.07468 0.00000 0.00000 -0.00004 -0.00004 2.07464 A17 2.08823 -0.00003 0.00000 0.00010 0.00010 2.08833 A18 2.00207 0.00000 0.00000 0.00004 0.00004 2.00212 A19 2.12290 0.00015 0.00000 0.00030 0.00030 2.12320 A20 2.05036 -0.00007 0.00000 0.00003 0.00003 2.05039 A21 2.05090 -0.00009 0.00000 -0.00030 -0.00030 2.05060 A22 2.07421 -0.00001 0.00000 0.00003 0.00003 2.07424 A23 2.08902 -0.00003 0.00000 -0.00035 -0.00035 2.08867 A24 2.00178 0.00001 0.00000 0.00004 0.00004 2.00182 A25 1.80398 -0.00002 0.00000 0.00000 0.00000 1.80398 A26 1.76413 0.00005 0.00000 -0.00012 -0.00012 1.76401 A27 1.59365 0.00004 0.00000 0.00074 0.00074 1.59440 A28 1.80400 -0.00002 0.00000 0.00000 0.00000 1.80400 A29 1.59362 0.00004 0.00000 0.00073 0.00073 1.59436 A30 1.76416 0.00005 0.00000 -0.00011 -0.00011 1.76405 D1 3.07380 -0.00006 0.00000 -0.00043 -0.00043 3.07337 D2 0.30377 0.00001 0.00000 -0.00054 -0.00054 0.30324 D3 -0.59730 -0.00013 0.00000 -0.00100 -0.00100 -0.59830 D4 2.91586 -0.00006 0.00000 -0.00111 -0.00111 2.91476 D5 -1.13153 0.00007 0.00000 0.00014 0.00014 -1.13140 D6 -3.07002 -0.00007 0.00000 -0.00089 -0.00089 -3.07091 D7 0.60107 0.00001 0.00000 -0.00112 -0.00112 0.59995 D8 1.63860 0.00000 0.00000 0.00018 0.00018 1.63878 D9 -0.29988 -0.00014 0.00000 -0.00085 -0.00085 -0.30073 D10 -2.91199 -0.00006 0.00000 -0.00108 -0.00108 -2.91306 D11 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D12 2.09712 -0.00001 0.00000 -0.00035 -0.00035 2.09678 D13 -2.16980 -0.00002 0.00000 -0.00044 -0.00044 -2.17024 D14 2.16940 0.00002 0.00000 0.00043 0.00043 2.16982 D15 -2.01647 0.00000 0.00000 0.00008 0.00008 -2.01639 D16 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D17 -2.09753 0.00001 0.00000 0.00034 0.00034 -2.09720 D18 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D19 2.01605 0.00000 0.00000 -0.00009 -0.00010 2.01595 D20 1.13172 -0.00007 0.00000 -0.00013 -0.00013 1.13159 D21 -1.63842 0.00000 0.00000 -0.00017 -0.00017 -1.63859 D22 -0.60090 -0.00001 0.00000 0.00111 0.00111 -0.59978 D23 2.91215 0.00006 0.00000 0.00108 0.00108 2.91323 D24 3.07016 0.00007 0.00000 0.00088 0.00088 3.07105 D25 0.30003 0.00014 0.00000 0.00084 0.00084 0.30087 D26 0.59746 0.00013 0.00000 0.00100 0.00100 0.59846 D27 -3.07365 0.00006 0.00000 0.00042 0.00042 -3.07323 D28 -2.91570 0.00006 0.00000 0.00110 0.00110 -2.91460 D29 -0.30363 -0.00001 0.00000 0.00053 0.00053 -0.30310 D30 1.13177 -0.00009 0.00000 -0.00011 -0.00011 1.13166 D31 -1.63825 -0.00002 0.00000 -0.00022 -0.00022 -1.63847 D32 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D33 -2.09619 0.00000 0.00000 -0.00025 -0.00025 -2.09644 D34 2.17140 -0.00002 0.00000 -0.00044 -0.00044 2.17096 D35 -2.17180 0.00002 0.00000 0.00043 0.00043 -2.17137 D36 2.01539 0.00002 0.00000 0.00019 0.00019 2.01558 D37 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D38 2.09578 0.00000 0.00000 0.00024 0.00024 2.09602 D39 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D40 -2.01581 -0.00002 0.00000 -0.00020 -0.00020 -2.01601 D41 -1.13159 0.00009 0.00000 0.00011 0.00011 -1.13147 D42 1.63844 0.00002 0.00000 0.00022 0.00022 1.63866 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-9.539043D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3817 1.5042 1.3335 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = -0.0001 ! ! R6 R(3,4) 2.1402 1.5481 3.3639 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3817 1.5042 1.3335 -DE/DX = -0.0002 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = -0.0002 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = -0.0001 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.3639 1.5481 -DE/DX = 0.0002 ! ! A1 A(2,1,7) 119.6937 121.8691 112.9145 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8419 121.6515 113.037 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6936 116.4789 106.656 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6331 125.2858 125.2858 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.5078 118.981 115.7285 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 117.4772 115.7286 118.981 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 103.3554 100.0 60.9893 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6452 112.9146 121.8691 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8718 113.037 121.6515 -DE/DX = 0.0 ! ! A10 A(4,3,13) 100.9355 111.4175 98.0286 -DE/DX = 0.0001 ! ! A11 A(4,3,14) 91.474 112.9206 112.0105 -DE/DX = -0.0001 ! ! A12 A(13,3,14) 114.7101 106.6559 116.4789 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3543 100.0 60.9892 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.476 112.9206 112.0107 -DE/DX = -0.0001 ! ! A15 A(3,4,16) 100.9337 111.4175 98.0288 -DE/DX = 0.0001 ! ! A16 A(5,4,15) 118.8704 113.037 121.6515 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6469 112.9145 121.8691 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7103 106.656 116.4789 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.633 125.2858 125.2858 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4769 115.7285 118.981 -DE/DX = -0.0001 ! ! A21 A(6,5,9) 117.5081 118.981 115.7286 -DE/DX = -0.0001 ! ! A22 A(5,6,10) 118.8432 121.6515 113.037 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6921 121.8691 112.9146 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6934 116.4789 106.6559 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3602 60.9893 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0774 98.0289 111.4175 -DE/DX = 0.0001 ! ! A27 A(6,1,12) 91.3097 112.0106 112.9206 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3613 60.9893 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3078 112.0106 112.9206 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0791 98.0286 111.4175 -DE/DX = 0.0001 ! ! D1 D(7,1,2,3) 176.1157 179.5642 -122.9158 -DE/DX = -0.0001 ! ! D2 D(7,1,2,8) 17.4049 0.387 57.8835 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.2226 -0.7187 -1.7242 -DE/DX = -0.0001 ! ! D4 D(12,1,2,8) 167.0666 -179.896 179.0751 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -64.8321 -118.5881 -98.5797 -DE/DX = 0.0001 ! ! D6 D(1,2,3,13) -175.899 122.9158 -179.5638 -DE/DX = -0.0001 ! ! D7 D(1,2,3,14) 34.4385 1.7242 0.7188 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8849 60.6129 80.5971 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.182 -57.8831 -0.3869 -DE/DX = -0.0001 ! ! D10 D(8,2,3,14) -166.8445 -179.0747 179.8956 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) -0.0112 0.0 -0.0001 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1563 120.3967 115.0263 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3204 -119.5943 -122.106 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.2973 119.5944 122.1059 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5352 -120.0089 -122.8677 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0119 0.0001 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1798 -120.3966 -115.0266 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0123 0.0001 -0.0002 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.511 120.0091 122.8675 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.8428 118.5882 98.58 -DE/DX = -0.0001 ! ! D21 D(3,4,5,9) -93.8743 -60.6125 -80.5973 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.429 -1.7242 -0.7187 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.8539 179.0751 -179.896 -DE/DX = 0.0001 ! ! D24 D(16,4,5,6) 175.9075 -122.9158 179.5642 -DE/DX = 0.0001 ! ! D25 D(16,4,5,9) 17.1904 57.8835 0.387 -DE/DX = 0.0001 ! ! D26 D(4,5,6,10) 34.232 0.7188 1.7242 -DE/DX = 0.0001 ! ! D27 D(4,5,6,11) -176.1073 -179.5638 122.9158 -DE/DX = 0.0001 ! ! D28 D(9,5,6,10) -167.0572 179.8956 -179.0747 -DE/DX = 0.0001 ! ! D29 D(9,5,6,11) -17.3965 -0.3869 -57.8831 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.8457 98.5798 118.5882 -DE/DX = -0.0001 ! ! D31 D(6,1,2,8) -93.8651 -80.5974 -60.6125 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0112 0.0 -0.0002 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1031 -115.0265 -120.3968 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.4118 122.106 119.5942 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.4348 -122.1059 -119.5945 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4733 122.8676 120.0089 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0118 0.0002 -0.0001 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.0796 115.0265 120.3965 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.0123 0.0 -0.0001 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4974 -122.8675 -120.0091 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.8351 -98.5799 -118.5881 -DE/DX = 0.0001 ! ! D42 D(9,5,6,1) 93.8756 80.597 60.6129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676820 2.705524 0.240019 2 6 0 1.415304 1.549125 0.079541 3 6 0 0.879168 0.423756 -0.516470 4 6 0 -0.670141 -0.162722 0.838512 5 6 0 -0.595910 0.787583 1.838775 6 6 0 -0.872127 2.119025 1.595162 7 1 0 1.103321 3.540781 0.763176 8 1 0 2.270947 1.412974 0.718328 9 1 0 0.002649 0.553927 2.702397 10 1 0 -1.629834 2.367837 0.875493 11 1 0 -0.744200 2.841039 2.379753 12 1 0 -0.045361 2.967569 -0.510805 13 1 0 1.459203 -0.478727 -0.565654 14 1 0 0.171865 0.547064 -1.315485 15 1 0 -1.417507 -0.054347 0.074571 16 1 0 -0.385169 -1.176926 1.047109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412403 1.381712 0.000000 4 C 3.224799 2.802773 2.140161 0.000000 5 C 2.802563 2.778458 2.802749 1.381708 0.000000 6 C 2.140007 2.802540 3.224897 2.412402 1.381441 7 H 1.073895 2.128705 3.376920 4.106918 3.409458 8 H 2.107298 1.076435 2.107209 3.338751 3.140921 9 H 3.338740 3.140921 3.338613 2.107202 1.076435 10 H 2.416301 3.252182 3.465848 2.706677 2.119932 11 H 2.572183 3.409321 4.106907 3.376905 2.128691 12 H 1.074221 2.119914 2.706617 3.465505 3.252072 13 H 3.376490 2.128471 1.073934 2.570146 3.407097 14 H 2.708047 2.120463 1.074200 2.419188 3.255255 15 H 3.468497 3.255145 2.419221 1.074201 2.120445 16 H 4.105196 3.407234 2.570119 1.073934 2.128484 6 7 8 9 10 6 C 0.000000 7 H 2.572156 0.000000 8 H 3.338602 2.427535 0.000000 9 H 2.107305 3.727379 3.133634 0.000000 10 H 1.074220 2.976332 4.019024 3.048417 0.000000 11 H 1.073896 2.552704 3.727038 2.427502 1.808608 12 H 2.416334 1.808610 3.048413 4.019035 2.189077 13 H 4.105185 4.248398 2.426123 3.723988 4.440943 14 H 3.468839 3.761753 3.048334 4.021450 3.370715 15 H 2.707985 4.444514 4.021461 3.048330 2.559987 16 H 3.376505 4.955097 3.724329 2.426156 3.760849 11 12 13 14 15 11 H 0.000000 12 H 2.976527 0.000000 13 H 4.954922 3.760808 0.000000 14 H 4.444804 2.559989 1.808793 0.000000 15 H 3.761711 3.370079 2.977491 2.195462 0.000000 16 H 4.248398 4.440655 2.547587 2.977294 1.808795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069883 1.206296 0.178574 2 6 0 -1.389229 0.000274 -0.414636 3 6 0 -1.070201 -1.206107 0.178655 4 6 0 1.069959 -1.206256 0.178838 5 6 0 1.389229 -0.000034 -0.414636 6 6 0 1.070125 1.206147 0.178391 7 1 0 -1.276195 2.124612 -0.338516 8 1 0 -1.566817 0.000027 -1.476321 9 1 0 1.566817 -0.000485 -1.476321 10 1 0 1.094738 1.279397 1.249829 11 1 0 1.276509 2.124322 -0.338920 12 1 0 -1.094339 1.279320 1.250031 13 1 0 -1.273950 -2.123785 -0.340660 14 1 0 -1.097931 -1.280667 1.249906 15 1 0 1.097532 -1.280589 1.250109 16 1 0 1.273637 -2.124075 -0.340255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350037 3.7593371 2.3809913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16951 -11.16895 -11.16862 -11.16833 -11.15183 Alpha occ. eigenvalues -- -11.15093 -1.09236 -1.03902 -0.94462 -0.87840 Alpha occ. eigenvalues -- -0.77588 -0.72508 -0.66476 -0.62738 -0.61199 Alpha occ. eigenvalues -- -0.56345 -0.54064 -0.52300 -0.50439 -0.48518 Alpha occ. eigenvalues -- -0.47676 -0.31332 -0.29206 Alpha virt. eigenvalues -- 0.14568 0.17066 0.26436 0.28732 0.30579 Alpha virt. eigenvalues -- 0.31845 0.34064 0.35699 0.37628 0.38680 Alpha virt. eigenvalues -- 0.38935 0.42545 0.43023 0.48111 0.53553 Alpha virt. eigenvalues -- 0.59313 0.63287 0.84117 0.87167 0.96827 Alpha virt. eigenvalues -- 0.96907 0.98617 1.00488 1.01009 1.07020 Alpha virt. eigenvalues -- 1.08304 1.09438 1.12956 1.16209 1.18643 Alpha virt. eigenvalues -- 1.25692 1.25818 1.31730 1.32594 1.32655 Alpha virt. eigenvalues -- 1.36842 1.37290 1.37397 1.40854 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46720 1.47415 1.61234 1.78600 Alpha virt. eigenvalues -- 1.84878 1.86660 1.97362 2.11183 2.63464 Alpha virt. eigenvalues -- 2.69686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342423 0.439393 -0.105976 -0.020036 -0.033009 0.080822 2 C 0.439393 5.282214 0.439195 -0.033046 -0.086258 -0.033010 3 C -0.105976 0.439195 5.342179 0.081259 -0.033047 -0.020035 4 C -0.020036 -0.033046 0.081259 5.342171 0.439194 -0.105976 5 C -0.033009 -0.086258 -0.033047 0.439194 5.282214 0.439394 6 C 0.080822 -0.033010 -0.020035 -0.105976 0.439394 5.342431 7 H 0.392446 -0.044129 0.003242 0.000121 0.000413 -0.009495 8 H -0.043335 0.407729 -0.043356 0.000484 -0.000297 0.000461 9 H 0.000462 -0.000297 0.000483 -0.043357 0.407729 -0.043334 10 H -0.016357 -0.000072 0.000338 0.000924 -0.054357 0.395263 11 H -0.009493 0.000414 0.000121 0.003242 -0.044132 0.392447 12 H 0.395263 -0.054361 0.000925 0.000338 -0.000072 -0.016358 13 H 0.003250 -0.044231 0.392427 -0.009548 0.000423 0.000121 14 H 0.000909 -0.054237 0.395219 -0.016181 -0.000077 0.000327 15 H 0.000327 -0.000077 -0.016182 0.395220 -0.054241 0.000910 16 H 0.000121 0.000423 -0.009550 0.392426 -0.044228 0.003250 7 8 9 10 11 12 1 C 0.392446 -0.043335 0.000462 -0.016357 -0.009493 0.395263 2 C -0.044129 0.407729 -0.000297 -0.000072 0.000414 -0.054361 3 C 0.003242 -0.043356 0.000483 0.000338 0.000121 0.000925 4 C 0.000121 0.000484 -0.043357 0.000924 0.003242 0.000338 5 C 0.000413 -0.000297 0.407729 -0.054357 -0.044132 -0.000072 6 C -0.009495 0.000461 -0.043334 0.395263 0.392447 -0.016358 7 H 0.468197 -0.002348 -0.000007 0.000228 -0.000081 -0.023465 8 H -0.002348 0.469445 0.000042 -0.000006 -0.000006 0.002368 9 H -0.000007 0.000042 0.469445 0.002368 -0.002348 -0.000006 10 H 0.000228 -0.000006 0.002368 0.477432 -0.023465 -0.001586 11 H -0.000081 -0.000006 -0.002348 -0.023465 0.468202 0.000228 12 H -0.023465 0.002368 -0.000006 -0.001586 0.000228 0.477440 13 H -0.000058 -0.002357 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002363 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002363 0.001744 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002357 -0.000028 -0.000058 -0.000004 13 14 15 16 1 C 0.003250 0.000909 0.000327 0.000121 2 C -0.044231 -0.054237 -0.000077 0.000423 3 C 0.392427 0.395219 -0.016182 -0.009550 4 C -0.009548 -0.016181 0.395220 0.392426 5 C 0.000423 -0.000077 -0.054241 -0.044228 6 C 0.000121 0.000327 0.000910 0.003250 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002357 0.002363 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002363 -0.002357 10 H -0.000004 -0.000069 0.001744 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000028 0.001744 -0.000069 -0.000004 13 H 0.468348 -0.023460 0.000225 -0.000083 14 H -0.023460 0.477161 -0.001560 0.000225 15 H 0.000225 -0.001560 0.477169 -0.023460 16 H -0.000083 0.000225 -0.023460 0.468343 Mulliken atomic charges: 1 1 C -0.427211 2 C -0.219648 3 C -0.427242 4 C -0.427236 5 C -0.219648 6 C -0.427217 7 H 0.214970 8 H 0.208828 9 H 0.208828 10 H 0.217649 11 H 0.214965 12 H 0.217643 13 H 0.214985 14 H 0.217676 15 H 0.217669 16 H 0.214990 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005401 2 C -0.010819 3 C 0.005418 4 C 0.005423 5 C -0.010819 6 C 0.005396 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.1581 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8335 YY= -35.7150 ZZ= -36.1373 XY= 0.0006 XZ= 0.0000 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9382 YY= 3.1803 ZZ= 2.7580 XY= 0.0006 XZ= 0.0000 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0120 ZZZ= 1.4100 XYY= 0.0000 XXY= 0.0117 XXZ= -2.2462 XZZ= 0.0000 YZZ= -0.0126 YYZ= -1.4224 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0728 YYYY= -307.6483 ZZZZ= -89.1799 XXXY= 0.0042 XXXZ= 0.0000 YYYX= -0.0007 YYYZ= 0.0130 ZZZX= 0.0000 ZZZY= -0.0010 XXYY= -116.4911 XXZZ= -75.9741 YYZZ= -68.2395 XXYZ= -0.0287 YYXZ= 0.0000 ZZXY= 0.0016 N-N= 2.288393453269D+02 E-N=-9.960237751680D+02 KE= 2.312123876050D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|SP3609|12-Dec-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||2nd optimisation||0,1|C,0.6768201019 ,2.70552388,0.240018566|C,1.4153035422,1.5491251227,0.0795409844|C,0.8 791676494,0.4237555985,-0.5164699964|C,-0.6701409795,-0.1627215353,0.8 385117001|C,-0.595910315,0.7875832634,1.8387750035|C,-0.8721271631,2.1 190250003,1.595161912|H,1.1033211856,3.5407812756,0.7631756388|H,2.270 9469182,1.4129738277,0.7183283447|H,0.0026493553,0.5539270368,2.702397 0975|H,-1.6298335832,2.3678366896,0.8754934058|H,-0.7442002686,2.84103 90107,2.3797526179|H,-0.0453610984,2.9675693128,-0.5108054559|H,1.4592 031225,-0.4787267435,-0.5656543896|H,0.1718650858,0.5470637414,-1.3154 848623|H,-1.417507489,-0.0543473643,0.0745705611|H,-0.385168594,-1.176 9264653,1.0471094527||Version=IA32W-G09RevB.01|State=1-A|HF=-231.60279 99|RMSD=6.111e-009|RMSF=1.343e-004|Dipole=-0.0425742,0.0105664,-0.0440 979|Quadrupole=-1.3348238,1.8464735,-0.5116497,-1.3087627,2.9547913,1. 213785|PG=C01 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:28:14 2011. 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; ---------------- 2nd optimisation ---------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\Boat TS\QST2 opt.chk Charge = 0 Multiplicity = 1 C,0,0.6768201019,2.70552388,0.240018566 C,0,1.4153035422,1.5491251227,0.0795409844 C,0,0.8791676494,0.4237555985,-0.5164699964 C,0,-0.6701409795,-0.1627215353,0.8385117001 C,0,-0.595910315,0.7875832634,1.8387750035 C,0,-0.8721271631,2.1190250003,1.595161912 H,0,1.1033211856,3.5407812756,0.7631756388 H,0,2.2709469182,1.4129738277,0.7183283447 H,0,0.0026493553,0.5539270368,2.7023970975 H,0,-1.6298335832,2.3678366896,0.8754934058 H,0,-0.7442002686,2.8410390107,2.3797526179 H,0,-0.0453610984,2.9675693128,-0.5108054559 H,0,1.4592031225,-0.4787267435,-0.5656543896 H,0,0.1718650858,0.5470637414,-1.3154848623 H,0,-1.417507489,-0.0543473643,0.0745705611 H,0,-0.385168594,-1.1769264653,1.0471094527 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) 1.3817 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1402 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) 1.3817 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) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6937 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8419 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6936 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6331 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.5078 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3554 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6452 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8718 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 100.9355 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.474 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7101 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3543 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.476 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 100.9337 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8704 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6469 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7103 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.633 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4769 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.5081 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8432 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6921 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6934 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3602 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0774 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3097 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3613 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3078 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0791 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.1157 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4049 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.2226 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.0666 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.8321 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.899 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4385 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8849 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.182 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.8445 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0112 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1563 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3204 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.2973 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5352 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0119 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1798 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0123 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.511 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.8428 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8743 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.429 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.8539 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9075 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.1904 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.232 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.1073 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -167.0572 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3965 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.8457 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8651 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0112 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1031 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.4118 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.4348 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4733 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.0118 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.0796 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.0123 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4974 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.8351 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8756 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 0.676820 2.705524 0.240019 2 6 0 1.415304 1.549125 0.079541 3 6 0 0.879168 0.423756 -0.516470 4 6 0 -0.670141 -0.162722 0.838512 5 6 0 -0.595910 0.787583 1.838775 6 6 0 -0.872127 2.119025 1.595162 7 1 0 1.103321 3.540781 0.763176 8 1 0 2.270947 1.412974 0.718328 9 1 0 0.002649 0.553927 2.702397 10 1 0 -1.629834 2.367837 0.875493 11 1 0 -0.744200 2.841039 2.379753 12 1 0 -0.045361 2.967569 -0.510805 13 1 0 1.459203 -0.478727 -0.565654 14 1 0 0.171865 0.547064 -1.315485 15 1 0 -1.417507 -0.054347 0.074571 16 1 0 -0.385169 -1.176926 1.047109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412403 1.381712 0.000000 4 C 3.224799 2.802773 2.140161 0.000000 5 C 2.802563 2.778458 2.802749 1.381708 0.000000 6 C 2.140007 2.802540 3.224897 2.412402 1.381441 7 H 1.073895 2.128705 3.376920 4.106918 3.409458 8 H 2.107298 1.076435 2.107209 3.338751 3.140921 9 H 3.338740 3.140921 3.338613 2.107202 1.076435 10 H 2.416301 3.252182 3.465848 2.706677 2.119932 11 H 2.572183 3.409321 4.106907 3.376905 2.128691 12 H 1.074221 2.119914 2.706617 3.465505 3.252072 13 H 3.376490 2.128471 1.073934 2.570146 3.407097 14 H 2.708047 2.120463 1.074200 2.419188 3.255255 15 H 3.468497 3.255145 2.419221 1.074201 2.120445 16 H 4.105196 3.407234 2.570119 1.073934 2.128484 6 7 8 9 10 6 C 0.000000 7 H 2.572156 0.000000 8 H 3.338602 2.427535 0.000000 9 H 2.107305 3.727379 3.133634 0.000000 10 H 1.074220 2.976332 4.019024 3.048417 0.000000 11 H 1.073896 2.552704 3.727038 2.427502 1.808608 12 H 2.416334 1.808610 3.048413 4.019035 2.189077 13 H 4.105185 4.248398 2.426123 3.723988 4.440943 14 H 3.468839 3.761753 3.048334 4.021450 3.370715 15 H 2.707985 4.444514 4.021461 3.048330 2.559987 16 H 3.376505 4.955097 3.724329 2.426156 3.760849 11 12 13 14 15 11 H 0.000000 12 H 2.976527 0.000000 13 H 4.954922 3.760808 0.000000 14 H 4.444804 2.559989 1.808793 0.000000 15 H 3.761711 3.370079 2.977491 2.195462 0.000000 16 H 4.248398 4.440655 2.547587 2.977294 1.808795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069883 1.206296 0.178574 2 6 0 -1.389229 0.000274 -0.414636 3 6 0 -1.070201 -1.206107 0.178655 4 6 0 1.069959 -1.206256 0.178838 5 6 0 1.389229 -0.000034 -0.414636 6 6 0 1.070125 1.206147 0.178391 7 1 0 -1.276195 2.124612 -0.338516 8 1 0 -1.566817 0.000027 -1.476321 9 1 0 1.566817 -0.000485 -1.476321 10 1 0 1.094738 1.279397 1.249829 11 1 0 1.276509 2.124322 -0.338920 12 1 0 -1.094339 1.279320 1.250031 13 1 0 -1.273950 -2.123785 -0.340660 14 1 0 -1.097931 -1.280667 1.249906 15 1 0 1.097532 -1.280589 1.250109 16 1 0 1.273637 -2.124075 -0.340255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350037 3.7593371 2.3809913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8393453269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\Boat TS\QST2 opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.602799924 A.U. after 1 cycles Convg = 0.1007D-08 -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=4652204. 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= 8.27D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.14D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.89D-12 4.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.64D-13 1.52D-07. Inverted reduced A of dimension 31 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-12 4.88D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 296 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16951 -11.16895 -11.16862 -11.16833 -11.15183 Alpha occ. eigenvalues -- -11.15093 -1.09236 -1.03902 -0.94462 -0.87840 Alpha occ. eigenvalues -- -0.77588 -0.72508 -0.66476 -0.62738 -0.61199 Alpha occ. eigenvalues -- -0.56345 -0.54064 -0.52300 -0.50439 -0.48518 Alpha occ. eigenvalues -- -0.47676 -0.31332 -0.29206 Alpha virt. eigenvalues -- 0.14568 0.17066 0.26436 0.28732 0.30579 Alpha virt. eigenvalues -- 0.31845 0.34064 0.35699 0.37628 0.38680 Alpha virt. eigenvalues -- 0.38935 0.42545 0.43023 0.48111 0.53553 Alpha virt. eigenvalues -- 0.59313 0.63287 0.84117 0.87167 0.96827 Alpha virt. eigenvalues -- 0.96907 0.98617 1.00488 1.01009 1.07020 Alpha virt. eigenvalues -- 1.08304 1.09438 1.12956 1.16209 1.18643 Alpha virt. eigenvalues -- 1.25692 1.25818 1.31730 1.32594 1.32655 Alpha virt. eigenvalues -- 1.36842 1.37290 1.37397 1.40854 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46720 1.47415 1.61234 1.78600 Alpha virt. eigenvalues -- 1.84878 1.86660 1.97362 2.11183 2.63464 Alpha virt. eigenvalues -- 2.69686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342423 0.439393 -0.105976 -0.020036 -0.033009 0.080822 2 C 0.439393 5.282214 0.439195 -0.033046 -0.086258 -0.033010 3 C -0.105976 0.439195 5.342179 0.081259 -0.033047 -0.020035 4 C -0.020036 -0.033046 0.081259 5.342171 0.439194 -0.105976 5 C -0.033009 -0.086258 -0.033047 0.439194 5.282214 0.439394 6 C 0.080822 -0.033010 -0.020035 -0.105976 0.439394 5.342431 7 H 0.392446 -0.044129 0.003242 0.000121 0.000413 -0.009495 8 H -0.043335 0.407729 -0.043356 0.000484 -0.000297 0.000461 9 H 0.000462 -0.000297 0.000483 -0.043357 0.407729 -0.043334 10 H -0.016357 -0.000072 0.000338 0.000924 -0.054357 0.395263 11 H -0.009493 0.000414 0.000121 0.003242 -0.044132 0.392447 12 H 0.395263 -0.054361 0.000925 0.000338 -0.000072 -0.016358 13 H 0.003250 -0.044231 0.392427 -0.009548 0.000423 0.000121 14 H 0.000909 -0.054237 0.395219 -0.016181 -0.000077 0.000327 15 H 0.000327 -0.000077 -0.016182 0.395220 -0.054241 0.000910 16 H 0.000121 0.000423 -0.009550 0.392426 -0.044228 0.003250 7 8 9 10 11 12 1 C 0.392446 -0.043335 0.000462 -0.016357 -0.009493 0.395263 2 C -0.044129 0.407729 -0.000297 -0.000072 0.000414 -0.054361 3 C 0.003242 -0.043356 0.000483 0.000338 0.000121 0.000925 4 C 0.000121 0.000484 -0.043357 0.000924 0.003242 0.000338 5 C 0.000413 -0.000297 0.407729 -0.054357 -0.044132 -0.000072 6 C -0.009495 0.000461 -0.043334 0.395263 0.392447 -0.016358 7 H 0.468197 -0.002348 -0.000007 0.000228 -0.000081 -0.023465 8 H -0.002348 0.469445 0.000042 -0.000006 -0.000006 0.002368 9 H -0.000007 0.000042 0.469445 0.002368 -0.002348 -0.000006 10 H 0.000228 -0.000006 0.002368 0.477432 -0.023465 -0.001586 11 H -0.000081 -0.000006 -0.002348 -0.023465 0.468202 0.000228 12 H -0.023465 0.002368 -0.000006 -0.001586 0.000228 0.477440 13 H -0.000058 -0.002357 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002363 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002363 0.001744 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002357 -0.000028 -0.000058 -0.000004 13 14 15 16 1 C 0.003250 0.000909 0.000327 0.000121 2 C -0.044231 -0.054237 -0.000077 0.000423 3 C 0.392427 0.395219 -0.016182 -0.009550 4 C -0.009548 -0.016181 0.395220 0.392426 5 C 0.000423 -0.000077 -0.054241 -0.044228 6 C 0.000121 0.000327 0.000910 0.003250 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002357 0.002363 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002363 -0.002357 10 H -0.000004 -0.000069 0.001744 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000028 0.001744 -0.000069 -0.000004 13 H 0.468348 -0.023460 0.000225 -0.000083 14 H -0.023460 0.477161 -0.001560 0.000225 15 H 0.000225 -0.001560 0.477169 -0.023460 16 H -0.000083 0.000225 -0.023460 0.468343 Mulliken atomic charges: 1 1 C -0.427211 2 C -0.219648 3 C -0.427242 4 C -0.427236 5 C -0.219648 6 C -0.427217 7 H 0.214970 8 H 0.208828 9 H 0.208828 10 H 0.217649 11 H 0.214965 12 H 0.217643 13 H 0.214985 14 H 0.217676 15 H 0.217669 16 H 0.214990 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005401 2 C -0.010819 3 C 0.005418 4 C 0.005423 5 C -0.010819 6 C 0.005396 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.063978 2 C -0.168531 3 C 0.063984 4 C 0.064018 5 C -0.168531 6 C 0.063945 7 H 0.005033 8 H 0.023012 9 H 0.023012 10 H 0.003811 11 H 0.005025 12 H 0.003803 13 H 0.004951 14 H 0.003769 15 H 0.003762 16 H 0.004960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072815 2 C -0.145520 3 C 0.072705 4 C 0.072739 5 C -0.145520 6 C 0.072780 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): = 587.6937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.1581 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8335 YY= -35.7150 ZZ= -36.1373 XY= 0.0006 XZ= 0.0000 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9382 YY= 3.1803 ZZ= 2.7580 XY= 0.0006 XZ= 0.0000 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0120 ZZZ= 1.4100 XYY= 0.0000 XXY= 0.0117 XXZ= -2.2462 XZZ= 0.0000 YZZ= -0.0126 YYZ= -1.4224 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0728 YYYY= -307.6483 ZZZZ= -89.1799 XXXY= 0.0042 XXXZ= 0.0000 YYYX= -0.0007 YYYZ= 0.0130 ZZZX= 0.0000 ZZZY= -0.0010 XXYY= -116.4911 XXZZ= -75.9741 YYZZ= -68.2395 XXYZ= -0.0287 YYXZ= 0.0000 ZZXY= 0.0016 N-N= 2.288393453269D+02 E-N=-9.960237755600D+02 KE= 2.312123877397D+02 Exact polarizability: 63.739 0.002 74.246 0.000 0.007 50.339 Approx polarizability: 59.530 0.002 74.173 0.000 0.006 47.604 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.3467 -1.1464 -0.0010 0.0002 0.0005 2.1245 Low frequencies --- 12.5614 155.5888 382.4472 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.3467 155.5885 382.4472 Red. masses -- 8.4481 2.2248 5.4060 Frc consts -- 3.5150 0.0317 0.4659 IR Inten -- 1.5866 0.0000 0.0627 Raman Activ -- 27.1518 0.1944 42.3997 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.3003 442.1711 459.8266 Red. masses -- 4.5450 2.1412 2.1533 Frc consts -- 0.4184 0.2467 0.2682 IR Inten -- 0.0000 12.0829 0.0037 Raman Activ -- 21.1121 18.2780 1.7960 Depolar (P) -- 0.7500 0.7500 0.1144 Depolar (U) -- 0.8571 0.8571 0.2053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.03 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.03 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 460.1621 494.5261 858.8437 Red. masses -- 1.7178 1.8137 1.4331 Frc consts -- 0.2143 0.2613 0.6228 IR Inten -- 2.8840 0.0402 0.4102 Raman Activ -- 0.5886 8.1968 5.0764 Depolar (P) -- 0.7500 0.1978 0.7315 Depolar (U) -- 0.8571 0.3303 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 -0.01 0.04 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 -0.01 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 4 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.02 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 -0.01 0.00 6 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.01 0.04 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.42 0.02 0.12 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 -0.01 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 -0.01 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.16 -0.06 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.42 0.02 0.12 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.16 -0.06 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.33 -0.04 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.26 0.09 -0.01 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.26 0.09 -0.01 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.33 -0.04 0.13 10 11 12 A A A Frequencies -- 865.2383 872.4752 886.1742 Red. masses -- 1.2640 1.4574 1.0878 Frc consts -- 0.5575 0.6536 0.5033 IR Inten -- 15.3788 71.6429 7.4071 Raman Activ -- 1.2072 6.2418 0.6347 Depolar (P) -- 0.7479 0.7500 0.7499 Depolar (U) -- 0.8558 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 -0.02 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.02 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.04 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.24 -0.07 -0.06 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.03 -0.06 -0.01 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 -0.03 -0.06 -0.01 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.39 0.13 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.24 -0.07 -0.06 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.39 0.13 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.33 -0.06 0.03 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.34 0.11 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.34 0.11 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 16 1 -0.33 -0.06 0.03 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.1495 1084.9294 1105.7379 Red. masses -- 1.2293 1.0423 1.8288 Frc consts -- 0.6972 0.7229 1.3174 IR Inten -- 0.0001 0.0000 2.6497 Raman Activ -- 0.7767 3.8213 7.0966 Depolar (P) -- 0.7500 0.7500 0.0510 Depolar (U) -- 0.8571 0.8571 0.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.15 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.16 0.15 -0.18 -0.21 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.15 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.15 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.0577 1130.9565 1160.4291 Red. masses -- 1.0766 1.9155 1.2582 Frc consts -- 0.7944 1.4435 0.9982 IR Inten -- 0.2071 26.2838 0.1519 Raman Activ -- 0.0005 0.1077 19.3646 Depolar (P) -- 0.7490 0.7500 0.3174 Depolar (U) -- 0.8565 0.8571 0.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.02 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.35 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.24 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.35 0.20 0.10 12 1 -0.24 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.06 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.16 0.06 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5315 1188.1311 1197.8687 Red. masses -- 1.2202 1.2194 1.2366 Frc consts -- 0.9716 1.0142 1.0454 IR Inten -- 31.5954 0.0002 0.0003 Raman Activ -- 2.9964 5.4583 6.9057 Depolar (P) -- 0.7500 0.1527 0.7500 Depolar (U) -- 0.8571 0.2649 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.03 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.37 0.02 -0.02 -0.37 0.02 0.00 15 1 0.09 -0.02 0.03 -0.37 0.02 -0.02 -0.37 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.1745 1395.8227 1402.9610 Red. masses -- 1.2707 1.4496 2.0932 Frc consts -- 1.1110 1.6641 2.4275 IR Inten -- 20.5526 3.4779 2.1230 Raman Activ -- 3.2146 7.0408 2.5993 Depolar (P) -- 0.7500 0.7496 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 7 1 -0.14 0.05 0.10 -0.12 -0.09 -0.06 0.15 0.07 0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 -0.01 0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 11 1 -0.14 -0.05 -0.10 0.12 -0.09 -0.06 0.15 -0.07 -0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 14 1 -0.44 0.06 0.01 0.23 -0.20 0.05 -0.06 0.42 -0.07 15 1 -0.44 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.42 0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.5458 1422.8552 1582.6616 Red. masses -- 1.8763 1.3481 1.3361 Frc consts -- 2.2214 1.6080 1.9719 IR Inten -- 0.1037 0.0002 10.4091 Raman Activ -- 9.9525 8.9505 0.0162 Depolar (P) -- 0.0497 0.7500 0.7487 Depolar (U) -- 0.0946 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.20 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.11 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.11 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.4788 1671.2813 1686.6216 Red. masses -- 1.1989 1.2690 1.4440 Frc consts -- 1.8072 2.0883 2.4202 IR Inten -- 0.0000 0.5697 1.6615 Raman Activ -- 9.3667 3.5272 20.9523 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 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.04 0.00 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.04 0.00 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.33 0.06 0.01 -0.08 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 10 1 0.05 0.26 -0.03 -0.04 -0.32 0.06 -0.05 -0.15 0.02 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 0.01 -0.08 12 1 0.05 -0.26 0.03 -0.04 0.32 -0.06 0.05 -0.15 0.02 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.14 0.40 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.45 -0.08 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.45 -0.07 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.05 -0.14 0.40 31 32 33 A A A Frequencies -- 1687.1040 1746.9789 3301.7673 Red. masses -- 1.2843 2.8463 1.0725 Frc consts -- 2.1537 5.1180 6.8886 IR Inten -- 6.8872 0.0000 0.7894 Raman Activ -- 12.9834 22.3587 21.3570 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 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 0.04 0.02 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 -0.01 0.02 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.00 4 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 0.02 0.00 5 6 -0.02 0.04 0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.20 0.12 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.10 0.00 -0.55 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.10 0.00 0.55 10 1 0.10 0.43 -0.08 0.02 0.30 -0.07 0.00 0.01 0.16 11 1 0.01 0.17 0.41 0.01 0.00 0.20 0.04 0.20 -0.12 12 1 -0.10 0.43 -0.08 0.02 -0.30 0.07 0.00 -0.01 -0.16 13 1 0.04 -0.11 0.19 -0.01 0.00 0.20 0.05 0.21 0.13 14 1 -0.02 -0.16 -0.04 -0.01 -0.30 -0.07 0.00 0.01 -0.18 15 1 0.02 -0.15 -0.04 -0.01 0.30 0.07 0.00 -0.01 0.18 16 1 -0.04 -0.11 0.19 -0.01 0.00 -0.20 0.05 -0.21 -0.13 34 35 36 A A A Frequencies -- 3303.1211 3306.8980 3309.0113 Red. masses -- 1.0589 1.0819 1.0738 Frc consts -- 6.8071 6.9708 6.9277 IR Inten -- 0.0013 27.2984 30.6786 Raman Activ -- 26.8656 78.7129 1.6131 Depolar (P) -- 0.7500 0.6895 0.7500 Depolar (U) -- 0.8571 0.8162 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.06 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.65 0.07 0.00 0.38 9 1 0.00 0.00 0.01 -0.11 0.00 0.65 0.07 0.00 -0.38 10 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.06 0.27 -0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 12 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.04 0.18 0.11 14 1 0.00 -0.02 0.38 0.00 0.00 0.06 0.00 0.02 -0.36 15 1 0.00 0.02 -0.38 0.00 0.00 0.06 0.00 -0.02 0.36 16 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.04 -0.18 -0.11 37 38 39 A A A Frequencies -- 3317.7415 3324.8164 3380.1064 Red. masses -- 1.0557 1.0641 1.1151 Frc consts -- 6.8464 6.9304 7.5062 IR Inten -- 30.8697 1.2215 0.0001 Raman Activ -- 0.3179 360.5120 23.3298 Depolar (P) -- 0.6509 0.0782 0.7500 Depolar (U) -- 0.7886 0.1450 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.06 -0.27 0.16 -0.07 0.34 -0.19 8 1 0.00 0.00 0.01 0.04 0.00 0.21 0.00 0.00 0.00 9 1 0.00 0.00 0.01 -0.04 0.00 0.21 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 11 1 0.06 0.29 -0.17 -0.06 -0.27 0.16 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3384.1699 3397.1727 3403.9736 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5226 7.5748 7.6046 IR Inten -- 1.5340 12.5585 39.8801 Raman Activ -- 35.8734 91.7885 97.9654 Depolar (P) -- 0.7500 0.7500 0.6060 Depolar (U) -- 0.8571 0.8571 0.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -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 -- 397.95804 480.06900 757.97890 X 1.00000 0.00004 0.00000 Y -0.00004 1.00000 0.00005 Z 0.00000 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11427 Rotational constants (GHZ): 4.53500 3.75934 2.38099 1 imaginary frequencies ignored. Zero-point vibrational energy 398738.1 (Joules/Mol) 95.30070 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.86 550.26 568.75 636.18 661.59 (Kelvin) 662.07 711.51 1235.68 1244.88 1255.30 1275.01 1411.65 1560.97 1590.91 1610.07 1627.19 1669.60 1672.62 1709.45 1723.46 1752.68 2008.27 2018.55 2039.53 2047.17 2277.09 2301.29 2404.60 2426.67 2427.36 2513.51 4750.50 4752.45 4757.88 4760.92 4773.48 4783.66 4863.21 4869.06 4887.77 4897.55 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.557 74.534 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.054 15.595 8.931 Vibration 1 0.620 1.896 2.603 Vibration 2 0.752 1.508 1.029 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.818 1.339 0.767 Vibration 6 0.818 1.338 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257522D-56 -56.589185 -130.301415 Total V=0 0.184769D+14 13.266628 30.547540 Vib (Bot) 0.646803D-69 -69.189228 -159.314085 Vib (Bot) 1 0.130110D+01 0.114311 0.263210 Vib (Bot) 2 0.471949D+00 -0.326105 -0.750884 Vib (Bot) 3 0.452434D+00 -0.344445 -0.793113 Vib (Bot) 4 0.390283D+00 -0.408620 -0.940882 Vib (Bot) 5 0.369949D+00 -0.431858 -0.994390 Vib (Bot) 6 0.369577D+00 -0.432295 -0.995396 Vib (Bot) 7 0.333956D+00 -0.476311 -1.096746 Vib (V=0) 0.464072D+01 0.666585 1.534869 Vib (V=0) 1 0.189387D+01 0.277349 0.638620 Vib (V=0) 2 0.118756D+01 0.074655 0.171899 Vib (V=0) 3 0.117431D+01 0.069783 0.160682 Vib (V=0) 4 0.113429D+01 0.054723 0.126005 Vib (V=0) 5 0.112198D+01 0.049986 0.115097 Vib (V=0) 6 0.112176D+01 0.049900 0.114900 Vib (V=0) 7 0.110127D+01 0.041894 0.096465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136221D+06 5.134245 11.822037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122244 -0.000102930 0.000006775 2 6 -0.000061351 0.000049707 -0.000408791 3 6 0.000062480 -0.000003519 0.000403114 4 6 0.000366608 0.000111862 0.000136855 5 6 -0.000391586 -0.000074565 -0.000119780 6 6 0.000042460 -0.000133029 0.000076922 7 1 0.000043077 -0.000021690 0.000029087 8 1 -0.000119153 0.000022528 0.000021171 9 1 0.000016184 0.000073997 -0.000097139 10 1 -0.000089666 -0.000023409 0.000083720 11 1 0.000030761 -0.000024922 0.000037942 12 1 0.000091046 0.000046689 -0.000074240 13 1 0.000080064 0.000070774 -0.000138801 14 1 -0.000058693 -0.000000903 0.000022004 15 1 0.000022381 0.000028243 -0.000049553 16 1 -0.000156854 -0.000018833 0.000070716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408791 RMS 0.000134324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205677 RMS 0.000071163 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07805 0.00295 0.00920 0.01561 0.01653 Eigenvalues --- 0.01700 0.03080 0.03120 0.03766 0.03993 Eigenvalues --- 0.04920 0.04996 0.05484 0.05886 0.06439 Eigenvalues --- 0.06457 0.06616 0.06642 0.06921 0.07535 Eigenvalues --- 0.08531 0.08734 0.10158 0.13069 0.13192 Eigenvalues --- 0.14237 0.16297 0.22114 0.38518 0.38599 Eigenvalues --- 0.38951 0.39096 0.39284 0.39617 0.39772 Eigenvalues --- 0.39808 0.39889 0.40192 0.40265 0.47983 Eigenvalues --- 0.48451 0.57749 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R12 1 0.55515 -0.55482 -0.15025 -0.15025 0.15003 R1 D10 D23 D28 D4 1 0.15003 -0.11769 0.11767 0.11719 -0.11716 Angle between quadratic step and forces= 47.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120618 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 -0.00016 0.00000 0.00001 0.00001 2.61055 R2 2.02937 0.00001 0.00000 0.00007 0.00007 2.02944 R3 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R4 2.61106 -0.00021 0.00000 -0.00051 -0.00051 2.61055 R5 2.03417 -0.00008 0.00000 -0.00012 -0.00012 2.03404 R6 4.04432 0.00002 0.00000 -0.00034 -0.00034 4.04397 R7 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R9 2.61105 -0.00021 0.00000 -0.00050 -0.00050 2.61055 R10 2.02995 0.00002 0.00000 0.00009 0.00009 2.03003 R11 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61055 -0.00016 0.00000 0.00001 0.00001 2.61055 R13 2.03417 -0.00008 0.00000 -0.00012 -0.00012 2.03404 R14 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R15 2.02937 0.00001 0.00000 0.00007 0.00007 2.02944 R16 4.04403 0.00020 0.00000 -0.00006 -0.00006 4.04397 A1 2.08905 -0.00003 0.00000 -0.00095 -0.00095 2.08810 A2 2.07418 -0.00001 0.00000 0.00020 0.00020 2.07438 A3 2.00178 0.00001 0.00000 -0.00013 -0.00013 2.00165 A4 2.12290 0.00015 0.00000 0.00089 0.00089 2.12379 A5 2.05090 -0.00009 0.00000 -0.00100 -0.00100 2.04989 A6 2.05036 -0.00007 0.00000 -0.00047 -0.00047 2.04989 A7 1.80389 0.00002 0.00000 0.00053 0.00052 1.80442 A8 2.08820 -0.00004 0.00000 -0.00010 -0.00011 2.08810 A9 2.07470 0.00000 0.00000 -0.00032 -0.00032 2.07439 A10 1.76166 0.00011 0.00000 0.00240 0.00240 1.76406 A11 1.59652 -0.00006 0.00000 -0.00140 -0.00140 1.59512 A12 2.00207 0.00000 0.00000 -0.00042 -0.00042 2.00165 A13 1.80387 0.00002 0.00000 0.00055 0.00055 1.80442 A14 1.59656 -0.00006 0.00000 -0.00143 -0.00143 1.59512 A15 1.76163 0.00011 0.00000 0.00243 0.00243 1.76406 A16 2.07468 0.00000 0.00000 -0.00029 -0.00029 2.07439 A17 2.08823 -0.00003 0.00000 -0.00013 -0.00013 2.08810 A18 2.00207 0.00000 0.00000 -0.00042 -0.00042 2.00165 A19 2.12290 0.00015 0.00000 0.00089 0.00089 2.12379 A20 2.05036 -0.00007 0.00000 -0.00046 -0.00047 2.04989 A21 2.05090 -0.00009 0.00000 -0.00101 -0.00101 2.04989 A22 2.07421 -0.00001 0.00000 0.00018 0.00018 2.07438 A23 2.08902 -0.00003 0.00000 -0.00092 -0.00092 2.08810 A24 2.00178 0.00001 0.00000 -0.00013 -0.00013 2.00165 A25 1.80398 -0.00002 0.00000 0.00044 0.00044 1.80442 A26 1.76413 0.00005 0.00000 -0.00007 -0.00007 1.76406 A27 1.59365 0.00004 0.00000 0.00147 0.00147 1.59513 A28 1.80400 -0.00002 0.00000 0.00042 0.00042 1.80442 A29 1.59362 0.00004 0.00000 0.00151 0.00150 1.59513 A30 1.76416 0.00005 0.00000 -0.00010 -0.00010 1.76406 D1 3.07380 -0.00006 0.00000 -0.00185 -0.00185 3.07195 D2 0.30377 0.00001 0.00000 0.00002 0.00002 0.30379 D3 -0.59730 -0.00013 0.00000 -0.00370 -0.00370 -0.60100 D4 2.91586 -0.00006 0.00000 -0.00183 -0.00183 2.91404 D5 -1.13153 0.00007 0.00000 0.00138 0.00138 -1.13015 D6 -3.07002 -0.00007 0.00000 -0.00193 -0.00192 -3.07194 D7 0.60107 0.00001 0.00000 -0.00007 -0.00007 0.60100 D8 1.63860 0.00000 0.00000 -0.00060 -0.00060 1.63800 D9 -0.29988 -0.00014 0.00000 -0.00391 -0.00391 -0.30379 D10 -2.91199 -0.00006 0.00000 -0.00205 -0.00205 -2.91404 D11 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D12 2.09712 -0.00001 0.00000 -0.00043 -0.00043 2.09669 D13 -2.16980 -0.00002 0.00000 -0.00090 -0.00090 -2.17070 D14 2.16940 0.00002 0.00000 0.00130 0.00130 2.17070 D15 -2.01647 0.00000 0.00000 0.00067 0.00067 -2.01580 D16 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D17 -2.09753 0.00001 0.00000 0.00084 0.00084 -2.09669 D18 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D19 2.01605 0.00000 0.00000 -0.00025 -0.00025 2.01580 D20 1.13172 -0.00007 0.00000 -0.00157 -0.00157 1.13015 D21 -1.63842 0.00000 0.00000 0.00041 0.00041 -1.63800 D22 -0.60090 -0.00001 0.00000 -0.00010 -0.00010 -0.60100 D23 2.91215 0.00006 0.00000 0.00189 0.00189 2.91404 D24 3.07016 0.00007 0.00000 0.00178 0.00178 3.07194 D25 0.30003 0.00014 0.00000 0.00376 0.00376 0.30379 D26 0.59746 0.00013 0.00000 0.00354 0.00354 0.60100 D27 -3.07365 0.00006 0.00000 0.00171 0.00171 -3.07195 D28 -2.91570 0.00006 0.00000 0.00166 0.00166 -2.91404 D29 -0.30363 -0.00001 0.00000 -0.00017 -0.00017 -0.30379 D30 1.13177 -0.00009 0.00000 -0.00162 -0.00162 1.13015 D31 -1.63825 -0.00002 0.00000 0.00025 0.00025 -1.63800 D32 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D33 -2.09619 0.00000 0.00000 -0.00049 -0.00049 -2.09669 D34 2.17140 -0.00002 0.00000 -0.00070 -0.00070 2.17070 D35 -2.17180 0.00002 0.00000 0.00110 0.00110 -2.17070 D36 2.01539 0.00002 0.00000 0.00041 0.00041 2.01580 D37 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D38 2.09578 0.00000 0.00000 0.00090 0.00090 2.09669 D39 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D40 -2.01581 -0.00002 0.00000 0.00001 0.00001 -2.01580 D41 -1.13159 0.00009 0.00000 0.00144 0.00144 -1.13015 D42 1.63844 0.00002 0.00000 -0.00044 -0.00044 1.63800 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:28:32 2011.