Entering Link 1 = C:\G09W\l1.exe PID= 3452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ ts_guess.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- TS_dielsalder ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.46667 -0.13333 0. C 0.05957 -0.13333 0. C -0.81094 2.2748 0. C -1.9844 1.29891 0.00078 H -1.83996 -0.68003 -0.9032 H -2.62211 1.48113 -0.9015 H -0.99211 3.32935 -0.00007 H 0.59457 -1.05998 0. C 0.41709 1.92345 1.79123 H 1.27348 2.64486 1.80409 H -0.19688 2.11421 2.7081 C 0.98068 0.52413 1.88661 H 2.05399 0.48306 1.80547 H 0.58295 -0.04783 2.70819 H 0.19291 1.90442 -0.00047 H 0.59457 0.79331 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5116 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.8058 calculate D2E/DX2 analytically ! ! R16 R(9,16) 2.1254 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0771 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0772 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.9444 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 114.7519 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 92.8352 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.0 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.0651 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 120.0 calculate D2E/DX2 analytically ! ! A12 A(7,3,9) 104.5938 calculate D2E/DX2 analytically ! ! A13 A(7,3,15) 120.0 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A16 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A17 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A18 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A19 A(3,9,12) 114.0381 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 56.3128 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 108.09 calculate D2E/DX2 analytically ! ! A23 A(10,9,15) 96.4952 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 106.7603 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 108.0872 calculate D2E/DX2 analytically ! ! A26 A(11,9,15) 138.2554 calculate D2E/DX2 analytically ! ! A27 A(11,9,16) 145.7316 calculate D2E/DX2 analytically ! ! A28 A(12,9,15) 95.6894 calculate D2E/DX2 analytically ! ! A29 A(15,9,16) 33.7515 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 93.8093 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 109.9504 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 109.9251 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 113.7079 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 113.7034 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 113.8982 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 97.4733 calculate D2E/DX2 analytically ! ! A37 A(14,12,16) 137.75 calculate D2E/DX2 analytically ! ! A38 A(2,16,9) 114.7552 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 70.7558 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -0.0314 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -168.027 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 121.1859 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -63.7567 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.316 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 53.1591 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 171.2073 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 54.2801 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -71.8769 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,9) 68.1359 calculate D2E/DX2 analytically ! ! D18 D(8,2,16,9) -111.8641 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,6) 179.24 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,1) -0.0295 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,6) -121.2481 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,12) 59.4812 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,16) 83.1215 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -49.7575 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 67.8044 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) -170.9773 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,16) -147.337 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,2) 0.0319 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,13) 113.7802 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,14) -113.6867 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,2) -121.9517 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -8.2034 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 124.3296 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,2) 122.0171 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -124.2346 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 8.2984 calculate D2E/DX2 analytically ! ! D42 D(15,9,12,2) -23.201 calculate D2E/DX2 analytically ! ! D43 D(15,9,12,13) 90.5473 calculate D2E/DX2 analytically ! ! D44 D(15,9,12,14) -136.9197 calculate D2E/DX2 analytically ! ! D45 D(3,9,16,2) -96.953 calculate D2E/DX2 analytically ! ! D46 D(10,9,16,2) 160.4767 calculate D2E/DX2 analytically ! ! D47 D(11,9,16,2) -22.4248 calculate D2E/DX2 analytically ! ! D48 D(15,9,16,2) -123.2953 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466667 -0.133333 0.000000 2 6 0 0.059566 -0.133333 0.000000 3 6 0 -0.810940 2.274798 0.000000 4 6 0 -1.984405 1.298909 0.000781 5 1 0 -1.839959 -0.680030 -0.903203 6 1 0 -2.622112 1.481131 -0.901503 7 1 0 -0.992106 3.329349 -0.000074 8 1 0 0.594566 -1.059981 0.000002 9 6 0 0.417087 1.923450 1.791230 10 1 0 1.273480 2.644863 1.804086 11 1 0 -0.196875 2.114210 2.708100 12 6 0 0.980684 0.524131 1.886606 13 1 0 2.053988 0.483057 1.805472 14 1 0 0.582955 -0.047830 2.708194 15 1 0 0.192911 1.904416 -0.000473 16 1 0 0.594566 0.793314 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.495051 3.618865 1.070000 2.259944 4.196382 8 H 2.259946 1.070000 3.618866 3.495061 2.624320 9 C 3.314723 2.750761 2.200000 3.059889 4.374052 10 H 4.299012 3.527986 2.781453 3.959459 5.298852 11 H 3.741340 3.528600 2.781487 3.345079 4.852732 12 C 3.159283 2.200000 3.135926 3.598384 4.145970 13 H 4.004332 2.759961 3.831171 4.497904 4.883903 14 H 3.397437 2.759631 3.830386 3.966753 4.394585 15 H 2.628045 2.042108 1.070000 2.259944 3.409816 16 H 2.259946 1.070000 2.042117 2.628064 2.985536 6 7 8 9 10 6 H 0.000000 7 H 2.624006 0.000000 8 H 4.197258 4.667306 0.000000 9 C 4.084506 2.677900 3.484373 0.000000 10 H 4.883658 2.975969 4.176303 1.119826 0.000000 11 H 4.394519 3.072973 4.246841 1.119817 1.805762 12 C 4.655055 3.914168 2.493546 1.511566 2.142438 13 H 5.494522 4.543134 2.787579 2.180454 2.298391 14 H 5.063604 4.606612 2.891174 2.180431 2.923154 15 H 2.985864 1.853294 2.991484 1.805774 2.229871 16 H 3.410691 2.991488 1.853294 2.125375 2.672806 11 12 13 14 15 11 H 0.000000 12 C 2.142393 0.000000 13 H 2.922633 1.077149 0.000000 14 H 2.298380 1.077189 1.805737 0.000000 15 H 2.744507 2.467152 2.957246 3.361589 0.000000 16 H 3.115279 1.944437 2.342201 2.835839 1.181472 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 -1.340030 -0.945792 0.411694 2 6 0 -0.177327 -1.240144 -0.532163 3 6 0 -0.628829 1.279521 -0.466514 4 6 0 -1.608062 0.552860 0.451335 5 1 0 -2.252142 -1.493669 0.062578 6 1 0 -2.656951 0.767927 0.123360 7 1 0 -0.674202 2.344327 -0.561531 8 1 0 0.148797 -2.248288 -0.681127 9 6 0 1.425441 0.870045 0.206024 10 1 0 2.149510 1.410634 -0.455413 11 1 0 1.562938 1.262019 1.245947 12 6 0 1.793017 -0.596146 0.204729 13 1 0 2.554990 -0.850981 -0.512702 14 1 0 1.967052 -0.999817 1.188140 15 1 0 0.103059 0.724157 -1.014976 16 1 0 0.311688 -0.438363 -1.044912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8944993 2.9935241 2.1381799 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3650287801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.366588873637 A.U. after 17 cycles Convg = 0.2913D-08 -V/T = 1.0175 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.07D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.01D-03 Max=4.55D-02 LinEq1: Iter= 2 NonCon= 48 RMS=1.04D-03 Max=1.22D-02 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-04 Max=2.27D-03 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-05 Max=3.78D-04 LinEq1: Iter= 5 NonCon= 46 RMS=8.02D-06 Max=7.91D-05 LinEq1: Iter= 6 NonCon= 12 RMS=2.01D-06 Max=1.85D-05 LinEq1: Iter= 7 NonCon= 0 RMS=4.70D-07 Max=4.04D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) Virtual (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 -- -1.31658 -1.15088 -1.02782 -0.90253 -0.81217 Alpha occ. eigenvalues -- -0.68303 -0.61518 -0.56986 -0.52733 -0.49130 Alpha occ. eigenvalues -- -0.47101 -0.46481 -0.44827 -0.42315 -0.39429 Alpha occ. eigenvalues -- -0.31287 -0.30481 Alpha virt. eigenvalues -- -0.01865 0.00023 0.05104 0.14036 0.15543 Alpha virt. eigenvalues -- 0.15644 0.15993 0.16818 0.17073 0.17613 Alpha virt. eigenvalues -- 0.17889 0.17982 0.18298 0.18864 0.19220 Alpha virt. eigenvalues -- 0.19541 0.20510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182022 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191091 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.175913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173257 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855809 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855754 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.887960 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886988 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.263314 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897533 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.247323 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.898942 0.000000 0.000000 0.000000 14 H 0.000000 0.887606 0.000000 0.000000 15 H 0.000000 0.000000 0.835552 0.000000 16 H 0.000000 0.000000 0.000000 0.848031 Mulliken atomic charges: 1 1 C -0.182022 2 C -0.191091 3 C -0.175913 4 C -0.173257 5 H 0.144191 6 H 0.144246 7 H 0.112040 8 H 0.113012 9 C -0.263314 10 H 0.087096 11 H 0.102467 12 C -0.247323 13 H 0.101058 14 H 0.112394 15 H 0.164448 16 H 0.151969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037831 2 C 0.073890 3 C 0.100575 4 C -0.029011 9 C -0.073751 12 C -0.033872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.182022 2 C -0.191091 3 C -0.175913 4 C -0.173257 5 H 0.144191 6 H 0.144246 7 H 0.112040 8 H 0.113012 9 C -0.263314 10 H 0.087096 11 H 0.102467 12 C -0.247323 13 H 0.101058 14 H 0.112394 15 H 0.164448 16 H 0.151969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037831 2 C 0.073890 3 C 0.100575 4 C -0.029011 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.073751 10 H 0.000000 11 H 0.000000 12 C -0.033872 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8519 Y= 0.1967 Z= -1.6275 Tot= 1.8475 N-N= 1.393650287801D+02 E-N=-2.351698234513D+02 KE=-2.099526319963D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.464 -3.320 70.139 -7.294 -2.165 33.847 Calling FoFJK, ICntrl= 100147 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 0.089387932 0.118426617 -0.051038260 2 6 -0.102815734 -0.043528255 0.052751985 3 6 -0.108194966 -0.047640142 0.048281270 4 6 0.146075361 -0.033921745 -0.052829897 5 1 -0.011033505 -0.016967259 0.033180118 6 1 -0.019453598 0.006191996 0.033095162 7 1 -0.004418345 0.013633739 -0.000635176 8 1 0.004206697 -0.015129826 -0.007675992 9 6 0.042826489 -0.057943512 0.066479483 10 1 -0.014870677 0.003403084 -0.019839513 11 1 -0.012610827 0.003184019 -0.022269002 12 6 -0.051121428 0.087356228 -0.006194376 13 1 0.012114507 -0.009927756 -0.016905623 14 1 -0.012737748 -0.017764279 -0.001205567 15 1 0.016729788 0.023668932 -0.024463355 16 1 0.025916054 -0.013041840 -0.030731256 ------------------------------------------------------------------- Cartesian Forces: Max 0.146075361 RMS 0.047960367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102098059 RMS 0.021543969 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16854 -0.01489 0.00020 0.00785 0.00989 Eigenvalues --- 0.01014 0.01115 0.01331 0.01665 0.01781 Eigenvalues --- 0.01898 0.02332 0.02397 0.02851 0.03252 Eigenvalues --- 0.03320 0.03655 0.04057 0.04719 0.05097 Eigenvalues --- 0.05464 0.05659 0.05892 0.06452 0.06942 Eigenvalues --- 0.07092 0.12639 0.14963 0.19659 0.22751 Eigenvalues --- 0.27829 0.29529 0.31025 0.31586 0.32831 Eigenvalues --- 0.33955 0.35647 0.37743 0.39488 0.40874 Eigenvalues --- 0.41468 0.43150 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 -0.54195 -0.46276 -0.23724 0.23332 0.21749 R7 R1 D24 A38 D3 1 0.21661 0.21486 0.18338 -0.15813 -0.15357 RFO step: Lambda0=2.480808440D-04 Lambda=-1.57790457D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.04537396 RMS(Int)= 0.00230179 Iteration 2 RMS(Cart)= 0.00198299 RMS(Int)= 0.00116886 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00116884 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.10210 0.00000 -0.10799 -0.10824 2.77593 R2 2.87795 -0.06602 0.00000 -0.04526 -0.04485 2.83310 R3 2.11616 -0.01480 0.00000 -0.00871 -0.00871 2.10745 R4 2.02201 0.01521 0.00000 0.01016 0.01016 2.03217 R5 4.15740 -0.02597 0.00000 0.06009 0.06002 4.21742 R6 2.02201 0.01357 0.00000 0.01493 0.01516 2.03717 R7 2.88416 -0.10078 0.00000 -0.08641 -0.08586 2.79830 R8 2.02201 0.01419 0.00000 0.01148 0.01148 2.03349 R9 4.15740 -0.01453 0.00000 -0.09254 -0.09520 4.06220 R10 2.02201 0.00613 0.00000 0.00860 0.01286 2.03487 R11 2.11615 -0.01458 0.00000 -0.00870 -0.00870 2.10745 R12 2.11617 -0.00941 0.00000 -0.00641 -0.00641 2.10976 R13 2.11615 -0.01078 0.00000 -0.00563 -0.00563 2.11052 R14 2.85645 -0.05527 0.00000 -0.06904 -0.06979 2.78666 R15 3.41242 0.02161 0.00000 0.16935 0.16978 3.58220 R16 4.01638 0.02831 0.00000 0.01866 0.01850 4.03487 R17 2.03552 0.01372 0.00000 0.00927 0.00927 2.04478 R18 2.03559 0.01322 0.00000 0.01025 0.01025 2.04585 R19 3.67445 0.00105 0.00000 -0.02000 -0.01970 3.65476 A1 1.91767 0.02641 0.00000 0.02539 0.02520 1.94286 A2 1.91065 0.00831 0.00000 0.03816 0.03697 1.94763 A3 1.92433 0.00531 0.00000 0.01710 0.01465 1.93897 A4 2.09440 0.01149 0.00000 0.02483 0.02531 2.11971 A5 2.00280 -0.03164 0.00000 -0.04295 -0.04329 1.95951 A6 2.09440 -0.01375 0.00000 -0.01836 -0.02038 2.07402 A7 1.62028 0.01409 0.00000 0.02162 0.02144 1.64172 A8 2.09440 0.00227 0.00000 -0.00647 -0.00618 2.08821 A9 2.09440 0.01400 0.00000 0.01385 0.01238 2.10677 A10 1.90355 -0.02782 0.00000 -0.03266 -0.03186 1.87169 A11 2.09440 0.00262 0.00000 0.00796 0.00879 2.10318 A12 1.82551 0.00962 0.00000 -0.01941 -0.01975 1.80576 A13 2.09440 -0.01662 0.00000 -0.02181 -0.02420 2.07020 A14 1.91766 0.02939 0.00000 0.03374 0.03467 1.95233 A15 1.92433 0.00064 0.00000 0.01460 0.01231 1.93664 A16 1.91069 0.00957 0.00000 0.02445 0.02291 1.93360 A17 1.91065 -0.00382 0.00000 -0.02550 -0.02686 1.88379 A18 1.91069 -0.01448 0.00000 -0.03421 -0.03214 1.87856 A19 1.99034 0.00066 0.00000 0.02175 0.02054 2.01088 A20 0.98284 0.00863 0.00000 0.02430 0.02268 1.00553 A21 1.87565 0.00282 0.00000 0.00772 0.00682 1.88247 A22 1.88653 0.01785 0.00000 0.02159 0.02206 1.90859 A23 1.68416 -0.01775 0.00000 -0.04420 -0.04339 1.64077 A24 1.86332 0.00019 0.00000 0.00973 0.01038 1.87370 A25 1.88648 -0.00249 0.00000 0.00914 0.00914 1.89562 A26 2.41301 -0.00759 0.00000 -0.00777 -0.01043 2.40258 A27 2.54350 -0.00344 0.00000 -0.01868 -0.01898 2.52452 A28 1.67010 0.01487 0.00000 0.02097 0.02232 1.69242 A29 0.58907 0.01674 0.00000 0.02755 0.02994 0.61901 A30 1.63728 0.01881 0.00000 0.01360 0.01381 1.65109 A31 1.91900 -0.00944 0.00000 -0.01563 -0.01598 1.90302 A32 1.91855 -0.01427 0.00000 -0.03655 -0.03661 1.88194 A33 1.98458 0.01310 0.00000 0.02651 0.02630 2.01087 A34 1.98450 -0.01036 0.00000 0.00385 0.00384 1.98834 A35 1.98790 0.00272 0.00000 0.00433 0.00340 1.99130 A36 1.70123 -0.01243 0.00000 -0.01179 -0.01226 1.68897 A37 2.40419 -0.00489 0.00000 -0.03396 -0.03480 2.36939 A38 2.00286 -0.03404 0.00000 0.00815 0.00827 2.01113 D1 3.14105 -0.01448 0.00000 -0.04589 -0.04550 3.09554 D2 1.23492 -0.01691 0.00000 -0.05892 -0.05735 1.17757 D3 -0.00055 -0.01251 0.00000 0.00857 0.00843 0.00788 D4 -1.02650 0.01409 0.00000 0.01564 0.01609 -1.01041 D5 -2.93262 0.01166 0.00000 0.00260 0.00424 -2.92839 D6 2.11509 0.01606 0.00000 0.07009 0.07002 2.18511 D7 0.00091 -0.00143 0.00000 0.01218 0.01217 0.01309 D8 2.10837 0.02982 0.00000 0.07366 0.07375 2.18212 D9 -2.10650 -0.03218 0.00000 -0.06258 -0.06250 -2.16899 D10 0.00096 -0.00094 0.00000 -0.00109 -0.00092 0.00004 D11 -1.11276 0.02250 0.00000 0.04493 0.04447 -1.06829 D12 3.12965 0.00231 0.00000 0.01395 0.01394 -3.13960 D13 0.92780 0.01576 0.00000 0.04568 0.04509 0.97289 D14 2.98813 0.01283 0.00000 0.01953 0.01952 3.00765 D15 0.94737 -0.00736 0.00000 -0.01145 -0.01102 0.93635 D16 -1.25449 0.00608 0.00000 0.02027 0.02014 -1.23435 D17 1.18920 -0.01046 0.00000 -0.06215 -0.06003 1.12916 D18 -1.95240 -0.00849 0.00000 -0.00770 -0.00710 -1.95950 D19 3.14108 0.00747 0.00000 0.02201 0.02174 -3.12037 D20 1.02541 -0.01800 0.00000 -0.03298 -0.03332 0.99209 D21 -1.03919 0.00674 0.00000 -0.02289 -0.02354 -1.06273 D22 3.12833 -0.01874 0.00000 -0.07787 -0.07861 3.04972 D23 -0.00051 0.01408 0.00000 0.10700 0.10656 0.10604 D24 -2.11618 -0.01140 0.00000 0.05202 0.05149 -2.06469 D25 -3.12936 -0.00651 0.00000 0.01521 0.01417 -3.11518 D26 -1.07751 -0.01377 0.00000 -0.01028 -0.01008 -1.08760 D27 1.03814 -0.02719 0.00000 -0.00877 -0.00830 1.02985 D28 1.45074 -0.01144 0.00000 -0.01923 -0.02031 1.43044 D29 -0.86843 -0.00028 0.00000 -0.00101 -0.00198 -0.87042 D30 1.18341 -0.00754 0.00000 -0.02650 -0.02624 1.15717 D31 -2.98412 -0.02096 0.00000 -0.02499 -0.02445 -3.00857 D32 -2.57152 -0.00521 0.00000 -0.03544 -0.03646 -2.60798 D33 0.00056 0.00678 0.00000 -0.00725 -0.00905 -0.00849 D34 1.98584 0.00923 0.00000 -0.01084 -0.01251 1.97333 D35 -1.98421 0.01600 0.00000 0.02589 0.02407 -1.96013 D36 -2.12846 -0.00179 0.00000 -0.00479 -0.00486 -2.13332 D37 -0.14318 0.00066 0.00000 -0.00839 -0.00832 -0.15150 D38 2.16996 0.00743 0.00000 0.02834 0.02826 2.19822 D39 2.12960 -0.01314 0.00000 -0.02994 -0.02992 2.09968 D40 -2.16830 -0.01069 0.00000 -0.03353 -0.03338 -2.20168 D41 0.14483 -0.00392 0.00000 0.00320 0.00320 0.14803 D42 -0.40493 -0.01281 0.00000 -0.04126 -0.03973 -0.44466 D43 1.58035 -0.01037 0.00000 -0.04485 -0.04318 1.53716 D44 -2.38970 -0.00359 0.00000 -0.00812 -0.00660 -2.39630 D45 -1.69215 0.01053 0.00000 0.02357 0.02189 -1.67026 D46 2.80085 0.01390 0.00000 0.05659 0.05645 2.85730 D47 -0.39139 -0.00118 0.00000 0.01415 0.01428 -0.37710 D48 -2.15191 -0.00920 0.00000 -0.02547 -0.02092 -2.17283 Item Value Threshold Converged? Maximum Force 0.102098 0.000450 NO RMS Force 0.021544 0.000300 NO Maximum Displacement 0.209591 0.001800 NO RMS Displacement 0.045342 0.001200 NO Predicted change in Energy=-5.593695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408026 -0.116183 -0.005933 2 6 0 0.059888 -0.167455 -0.026738 3 6 0 -0.789130 2.273375 0.018709 4 6 0 -1.903514 1.298306 0.030878 5 1 0 -1.850344 -0.674215 -0.864221 6 1 0 -2.610892 1.495210 -0.808495 7 1 0 -0.983723 3.330850 0.061341 8 1 0 0.588891 -1.103596 -0.011558 9 6 0 0.393767 1.910925 1.776625 10 1 0 1.222514 2.658804 1.793518 11 1 0 -0.255311 2.098850 2.665842 12 6 0 0.958590 0.553051 1.884796 13 1 0 2.036622 0.495058 1.811850 14 1 0 0.537945 -0.034468 2.690981 15 1 0 0.226736 1.940802 -0.111384 16 1 0 0.612729 0.757805 -0.006993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468957 0.000000 3 C 2.468527 2.584676 0.000000 4 C 1.499213 2.450861 1.480797 0.000000 5 H 1.115215 2.146431 3.254846 2.166764 0.000000 6 H 2.165082 3.241707 2.146770 1.115214 2.299553 7 H 3.473700 3.651715 1.076075 2.231184 4.200981 8 H 2.227711 1.075376 3.647436 3.461649 2.619403 9 C 3.245480 2.771869 2.149624 2.949650 4.323546 10 H 4.225910 3.557074 2.710206 3.837956 5.255002 11 H 3.656980 3.533480 2.706055 3.209436 4.763965 12 C 3.102193 2.231762 3.081610 3.490567 4.117449 13 H 3.942532 2.779715 3.789808 4.397925 4.861797 14 H 3.326684 2.762648 3.772042 3.848786 4.330434 15 H 2.629592 2.116543 1.076807 2.229575 3.423352 16 H 2.201660 1.078022 2.064660 2.573918 2.975273 6 7 8 9 10 6 H 0.000000 7 H 2.602666 0.000000 8 H 4.198513 4.705607 0.000000 9 C 3.985429 2.618370 3.510414 0.000000 10 H 4.776968 2.884365 4.220832 1.116436 0.000000 11 H 4.240774 2.971839 4.258733 1.116837 1.805122 12 C 4.569757 3.848861 2.545057 1.474635 2.124190 13 H 5.428251 4.497609 2.824259 2.169077 2.311905 14 H 4.949891 4.533855 2.906776 2.154388 2.920238 15 H 2.955782 1.851290 3.067488 1.895619 2.266220 16 H 3.402632 3.028842 1.861559 2.135163 2.688396 11 12 13 14 15 11 H 0.000000 12 C 2.114966 0.000000 13 H 2.924792 1.082053 0.000000 14 H 2.276167 1.082615 1.816398 0.000000 15 H 2.823177 2.538937 3.010764 3.442644 0.000000 16 H 3.113830 1.934014 2.324802 2.812891 1.248747 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 -1.324432 -0.903682 0.399005 2 6 0 -0.241132 -1.274386 -0.521252 3 6 0 -0.585208 1.286703 -0.466663 4 6 0 -1.519613 0.582187 0.440696 5 1 0 -2.276034 -1.426531 0.144474 6 1 0 -2.576321 0.852439 0.208246 7 1 0 -0.589230 2.360678 -0.533745 8 1 0 0.064810 -2.297940 -0.644426 9 6 0 1.409046 0.834130 0.195917 10 1 0 2.123304 1.382481 -0.464064 11 1 0 1.521142 1.237172 1.231444 12 6 0 1.756860 -0.598845 0.208428 13 1 0 2.512670 -0.896002 -0.506615 14 1 0 1.902572 -1.006597 1.200679 15 1 0 0.057000 0.731063 -1.128741 16 1 0 0.286960 -0.493402 -1.044045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8899836 3.1343881 2.2045607 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2355774634 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.311363424618 A.U. after 16 cycles Convg = 0.2702D-08 -V/T = 1.0148 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 0.069065825 0.095413812 -0.050307953 2 6 -0.078150203 -0.034641879 0.048094338 3 6 -0.081492096 -0.037536842 0.048952860 4 6 0.113889380 -0.025827408 -0.055659970 5 1 -0.011399250 -0.017991961 0.031148349 6 1 -0.019758345 0.005785658 0.031683223 7 1 -0.004231546 0.010657470 -0.001339511 8 1 0.003497275 -0.011553705 -0.007612047 9 6 0.037476929 -0.043967164 0.065362000 10 1 -0.012751633 0.004264097 -0.020013909 11 1 -0.013229789 0.004173577 -0.020201240 12 6 -0.040099662 0.072653664 0.002018207 13 1 0.008868504 -0.010027085 -0.016398692 14 1 -0.010439278 -0.017426648 -0.004316287 15 1 0.013222854 0.021392673 -0.025211815 16 1 0.025531034 -0.015368260 -0.026197552 ------------------------------------------------------------------- Cartesian Forces: Max 0.113889380 RMS 0.039738802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074557055 RMS 0.017183067 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.16833 -0.01377 0.00026 0.00784 0.00988 Eigenvalues --- 0.01018 0.01115 0.01339 0.01666 0.01789 Eigenvalues --- 0.01897 0.02305 0.02335 0.02864 0.03236 Eigenvalues --- 0.03318 0.03647 0.04051 0.04711 0.05089 Eigenvalues --- 0.05454 0.05650 0.05907 0.06524 0.06938 Eigenvalues --- 0.07099 0.12655 0.14846 0.20496 0.22785 Eigenvalues --- 0.27972 0.29521 0.31023 0.31550 0.32834 Eigenvalues --- 0.33944 0.35663 0.37743 0.39694 0.40869 Eigenvalues --- 0.41493 0.43563 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 -0.55621 -0.45562 -0.24137 0.23830 0.21589 R7 R1 D24 A38 D3 1 0.21342 0.20762 0.18630 -0.15606 -0.15122 RFO step: Lambda0=3.861419040D-08 Lambda=-1.21858733D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04411802 RMS(Int)= 0.00225069 Iteration 2 RMS(Cart)= 0.00194945 RMS(Int)= 0.00106933 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00106931 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77593 -0.07347 0.00000 -0.08298 -0.08299 2.69294 R2 2.83310 -0.04746 0.00000 -0.03626 -0.03567 2.79743 R3 2.10745 -0.01045 0.00000 -0.00807 -0.00807 2.09939 R4 2.03217 0.01167 0.00000 0.00853 0.00853 2.04070 R5 4.21742 -0.02038 0.00000 0.07807 0.07796 4.29538 R6 2.03717 0.01127 0.00000 0.01372 0.01401 2.05117 R7 2.79830 -0.07456 0.00000 -0.07016 -0.06967 2.72863 R8 2.03349 0.01119 0.00000 0.01095 0.01095 2.04443 R9 4.06220 -0.01388 0.00000 -0.08063 -0.08233 3.97988 R10 2.03487 0.00712 0.00000 0.01422 0.01757 2.05244 R11 2.10745 -0.01029 0.00000 -0.00801 -0.00801 2.09944 R12 2.10976 -0.00691 0.00000 -0.00582 -0.00582 2.10393 R13 2.11052 -0.00769 0.00000 -0.00486 -0.00486 2.10566 R14 2.78666 -0.04233 0.00000 -0.06672 -0.06751 2.71915 R15 3.58220 0.02244 0.00000 0.17534 0.17494 3.75714 R16 4.03487 0.02703 0.00000 0.03434 0.03401 4.06888 R17 2.04478 0.01048 0.00000 0.00812 0.00812 2.05290 R18 2.04585 0.01030 0.00000 0.00922 0.00922 2.05507 R19 3.65476 0.00174 0.00000 -0.01517 -0.01469 3.64007 A1 1.94286 0.02186 0.00000 0.02464 0.02460 1.96747 A2 1.94763 0.00849 0.00000 0.04240 0.04090 1.98853 A3 1.93897 0.00318 0.00000 0.01749 0.01446 1.95344 A4 2.11971 0.01036 0.00000 0.02493 0.02532 2.14503 A5 1.95951 -0.02649 0.00000 -0.04221 -0.04257 1.91694 A6 2.07402 -0.01151 0.00000 -0.02023 -0.02206 2.05195 A7 1.64172 0.01159 0.00000 0.02265 0.02238 1.66410 A8 2.08821 0.00109 0.00000 -0.00732 -0.00717 2.08105 A9 2.10677 0.01089 0.00000 0.00853 0.00727 2.11404 A10 1.87169 -0.02169 0.00000 -0.02711 -0.02632 1.84537 A11 2.10318 0.00413 0.00000 0.00946 0.00997 2.11315 A12 1.80576 0.00658 0.00000 -0.02270 -0.02333 1.78243 A13 2.07020 -0.01545 0.00000 -0.02362 -0.02537 2.04482 A14 1.95233 0.02461 0.00000 0.03342 0.03404 1.98637 A15 1.93664 -0.00008 0.00000 0.01602 0.01338 1.95003 A16 1.93360 0.00889 0.00000 0.03027 0.02824 1.96184 A17 1.88379 -0.00544 0.00000 -0.03572 -0.03670 1.84709 A18 1.87856 -0.01310 0.00000 -0.03685 -0.03512 1.84344 A19 2.01088 0.00054 0.00000 0.01914 0.01792 2.02880 A20 1.00553 0.00824 0.00000 0.02277 0.02133 1.02686 A21 1.88247 0.00232 0.00000 0.01029 0.00894 1.89140 A22 1.90859 0.01596 0.00000 0.02642 0.02676 1.93535 A23 1.64077 -0.01576 0.00000 -0.04543 -0.04491 1.59586 A24 1.87370 0.00008 0.00000 0.00988 0.01058 1.88428 A25 1.89562 -0.00055 0.00000 0.01559 0.01570 1.91132 A26 2.40258 -0.00887 0.00000 -0.02290 -0.02522 2.37736 A27 2.52452 -0.00320 0.00000 -0.02330 -0.02367 2.50085 A28 1.69242 0.01265 0.00000 0.02297 0.02395 1.71637 A29 0.61901 0.01573 0.00000 0.03455 0.03626 0.65527 A30 1.65109 0.01617 0.00000 0.01501 0.01516 1.66625 A31 1.90302 -0.00944 0.00000 -0.02303 -0.02331 1.87972 A32 1.88194 -0.01349 0.00000 -0.04382 -0.04383 1.83811 A33 2.01087 0.01163 0.00000 0.02936 0.02905 2.03993 A34 1.98834 -0.00683 0.00000 0.00993 0.00986 1.99820 A35 1.99130 0.00136 0.00000 0.00365 0.00209 1.99339 A36 1.68897 -0.01210 0.00000 -0.01850 -0.01911 1.66986 A37 2.36939 -0.00553 0.00000 -0.04401 -0.04521 2.32418 A38 2.01113 -0.02801 0.00000 0.01267 0.01279 2.02392 D1 3.09554 -0.01251 0.00000 -0.04487 -0.04468 3.05087 D2 1.17757 -0.01373 0.00000 -0.05797 -0.05646 1.12111 D3 0.00788 -0.01135 0.00000 0.01167 0.01136 0.01924 D4 -1.01041 0.01448 0.00000 0.02836 0.02891 -0.98150 D5 -2.92839 0.01326 0.00000 0.01526 0.01713 -2.91126 D6 2.18511 0.01564 0.00000 0.08491 0.08495 2.27006 D7 0.01309 -0.00069 0.00000 0.01090 0.01115 0.02424 D8 2.18212 0.02900 0.00000 0.08701 0.08720 2.26932 D9 -2.16899 -0.03044 0.00000 -0.07589 -0.07561 -2.24460 D10 0.00004 -0.00075 0.00000 0.00022 0.00044 0.00049 D11 -1.06829 0.01866 0.00000 0.04821 0.04764 -1.02065 D12 -3.13960 0.00151 0.00000 0.01597 0.01609 -3.12350 D13 0.97289 0.01435 0.00000 0.05385 0.05296 1.02584 D14 3.00765 0.01060 0.00000 0.02334 0.02332 3.03098 D15 0.93635 -0.00656 0.00000 -0.00890 -0.00822 0.92813 D16 -1.23435 0.00629 0.00000 0.02898 0.02864 -1.20571 D17 1.12916 -0.00825 0.00000 -0.06215 -0.06008 1.06908 D18 -1.95950 -0.00741 0.00000 -0.00767 -0.00722 -1.96672 D19 -3.12037 0.00694 0.00000 0.02394 0.02381 -3.09656 D20 0.99209 -0.01766 0.00000 -0.04407 -0.04451 0.94758 D21 -1.06273 0.00487 0.00000 -0.02348 -0.02404 -1.08677 D22 3.04972 -0.01973 0.00000 -0.09149 -0.09236 2.95736 D23 0.10604 0.01379 0.00000 0.10358 0.10359 0.20963 D24 -2.06469 -0.01081 0.00000 0.03557 0.03526 -2.02942 D25 -3.11518 -0.00521 0.00000 0.01646 0.01533 -3.09985 D26 -1.08760 -0.01205 0.00000 -0.00889 -0.00866 -1.09626 D27 1.02985 -0.02216 0.00000 -0.00366 -0.00320 1.02664 D28 1.43044 -0.01033 0.00000 -0.02152 -0.02243 1.40801 D29 -0.87042 -0.00046 0.00000 -0.00182 -0.00282 -0.87323 D30 1.15717 -0.00730 0.00000 -0.02717 -0.02681 1.13036 D31 -3.00857 -0.01740 0.00000 -0.02194 -0.02135 -3.02993 D32 -2.60798 -0.00558 0.00000 -0.03980 -0.04058 -2.64856 D33 -0.00849 0.00487 0.00000 -0.01283 -0.01444 -0.02293 D34 1.97333 0.00635 0.00000 -0.02232 -0.02381 1.94952 D35 -1.96013 0.01361 0.00000 0.02621 0.02460 -1.93554 D36 -2.13332 -0.00069 0.00000 0.00013 0.00016 -2.13316 D37 -0.15150 0.00080 0.00000 -0.00936 -0.00921 -0.16070 D38 2.19822 0.00806 0.00000 0.03917 0.03920 2.23742 D39 2.09968 -0.01213 0.00000 -0.03596 -0.03607 2.06361 D40 -2.20168 -0.01065 0.00000 -0.04545 -0.04544 -2.24712 D41 0.14803 -0.00339 0.00000 0.00307 0.00297 0.15101 D42 -0.44466 -0.01030 0.00000 -0.03579 -0.03455 -0.47921 D43 1.53716 -0.00881 0.00000 -0.04528 -0.04392 1.49324 D44 -2.39630 -0.00156 0.00000 0.00324 0.00449 -2.39182 D45 -1.67026 0.00810 0.00000 0.02484 0.02363 -1.64663 D46 2.85730 0.01303 0.00000 0.06899 0.06893 2.92623 D47 -0.37710 -0.00151 0.00000 0.01233 0.01268 -0.36443 D48 -2.17283 -0.00453 0.00000 -0.00545 -0.00157 -2.17440 Item Value Threshold Converged? Maximum Force 0.074557 0.000450 NO RMS Force 0.017183 0.000300 NO Maximum Displacement 0.193018 0.001800 NO RMS Displacement 0.044240 0.001200 NO Predicted change in Energy=-4.611339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357447 -0.102756 -0.020147 2 6 0 0.063474 -0.205378 -0.054657 3 6 0 -0.762342 2.273166 0.035245 4 6 0 -1.828114 1.299066 0.048906 5 1 0 -1.870178 -0.673354 -0.823718 6 1 0 -2.604750 1.510354 -0.716898 7 1 0 -0.970585 3.331201 0.122617 8 1 0 0.584236 -1.150887 -0.023314 9 6 0 0.373514 1.901178 1.769299 10 1 0 1.169670 2.679309 1.783582 11 1 0 -0.315349 2.087857 2.624992 12 6 0 0.941091 0.584251 1.887731 13 1 0 2.022397 0.507270 1.816968 14 1 0 0.500738 -0.027577 2.671569 15 1 0 0.255445 1.987088 -0.213525 16 1 0 0.634938 0.716332 -0.009434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425040 0.000000 3 C 2.449944 2.614046 0.000000 4 C 1.480338 2.419129 1.443928 0.000000 5 H 1.110947 2.132948 3.262990 2.157240 0.000000 6 H 2.154844 3.240637 2.131213 1.110974 2.306424 7 H 3.458628 3.688916 1.081868 2.206890 4.212040 8 H 2.206518 1.079889 3.679788 3.439028 2.625421 9 C 3.195949 2.803661 2.106059 2.858226 4.287902 10 H 4.168890 3.595026 2.637102 3.728389 5.222934 11 H 3.589082 3.547245 2.634564 3.089801 4.683522 12 C 3.065168 2.273015 3.030812 3.400108 4.103263 13 H 3.894929 2.801469 3.748026 4.310386 4.849664 14 H 3.271672 2.766789 3.720080 3.749920 4.272623 15 H 2.646935 2.206581 1.086102 2.209856 3.459561 16 H 2.154210 1.085434 2.092396 2.531721 2.978237 6 7 8 9 10 6 H 0.000000 7 H 2.586651 0.000000 8 H 4.211045 4.746354 0.000000 9 C 3.899228 2.561861 3.545837 0.000000 10 H 4.676014 2.786479 4.275278 1.113354 0.000000 11 H 4.091833 2.870039 4.279279 1.114267 1.806396 12 C 4.496082 3.783632 2.605790 1.438911 2.110062 13 H 5.370024 4.450096 2.864337 2.159645 2.333668 14 H 4.846752 4.465797 2.920820 2.133160 2.926298 15 H 2.943022 1.850076 3.160881 1.988193 2.302914 16 H 3.409774 3.071268 1.867958 2.153159 2.711849 11 12 13 14 15 11 H 0.000000 12 C 2.093567 0.000000 13 H 2.935339 1.086350 0.000000 14 H 2.267869 1.087496 1.825336 0.000000 15 H 2.897091 2.617888 3.071625 3.527437 0.000000 16 H 3.118385 1.926243 2.303149 2.785532 1.341823 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 -1.328133 -0.852088 0.386216 2 6 0 -0.318660 -1.306948 -0.510895 3 6 0 -0.525225 1.298594 -0.469430 4 6 0 -1.435557 0.623825 0.425505 5 1 0 -2.316651 -1.336058 0.235197 6 1 0 -2.485507 0.963354 0.296714 7 1 0 -0.474697 2.378664 -0.505973 8 1 0 -0.044875 -2.347104 -0.607211 9 6 0 1.408300 0.787348 0.190568 10 1 0 2.111520 1.341982 -0.470809 11 1 0 1.493385 1.203135 1.220846 12 6 0 1.722971 -0.616579 0.211414 13 1 0 2.461853 -0.964991 -0.504700 14 1 0 1.833282 -1.039078 1.207393 15 1 0 0.020136 0.750669 -1.232304 16 1 0 0.259383 -0.555488 -1.039422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8681150 3.2510157 2.2540935 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8745124783 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.266758100617 A.U. after 15 cycles Convg = 0.4875D-08 -V/T = 1.0126 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 0.046656181 0.074087087 -0.048856277 2 6 -0.051693073 -0.026155026 0.042701111 3 6 -0.055525012 -0.025548430 0.042928665 4 6 0.082347380 -0.020509642 -0.055438142 5 1 -0.011028947 -0.017984856 0.029108837 6 1 -0.019134205 0.005360796 0.030475891 7 1 -0.004208354 0.008168168 -0.002108096 8 1 0.002535363 -0.008643699 -0.007855440 9 6 0.031626051 -0.027185376 0.063026986 10 1 -0.010548290 0.004648812 -0.019603717 11 1 -0.013409955 0.004632991 -0.018294434 12 6 -0.028069995 0.054311115 0.009958183 13 1 0.006058665 -0.009567877 -0.015775084 14 1 -0.008275820 -0.016612107 -0.006857395 15 1 0.007861927 0.018453563 -0.021035212 16 1 0.024808087 -0.017455518 -0.022375876 ------------------------------------------------------------------- Cartesian Forces: Max 0.082347380 RMS 0.031480687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048685555 RMS 0.012911721 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.16723 -0.00982 0.00044 0.00780 0.00978 Eigenvalues --- 0.01022 0.01113 0.01347 0.01654 0.01802 Eigenvalues --- 0.01894 0.02151 0.02328 0.02899 0.03209 Eigenvalues --- 0.03307 0.03628 0.04031 0.04691 0.05067 Eigenvalues --- 0.05434 0.05625 0.05925 0.06610 0.06926 Eigenvalues --- 0.07107 0.12605 0.14646 0.21555 0.22878 Eigenvalues --- 0.28142 0.29520 0.31016 0.31459 0.32836 Eigenvalues --- 0.33865 0.35625 0.37742 0.39965 0.40858 Eigenvalues --- 0.41501 0.44597 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 R14 1 -0.56930 -0.44593 0.24554 -0.24538 0.21250 R7 R1 D24 A38 D3 1 0.20904 0.19929 0.19014 -0.15430 -0.14854 RFO step: Lambda0=1.486706699D-04 Lambda=-9.01553839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04276798 RMS(Int)= 0.00219711 Iteration 2 RMS(Cart)= 0.00192390 RMS(Int)= 0.00100535 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00100534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69294 -0.04451 0.00000 -0.04030 -0.04007 2.65287 R2 2.79743 -0.03099 0.00000 -0.03020 -0.02948 2.76795 R3 2.09939 -0.00673 0.00000 -0.00737 -0.00737 2.09202 R4 2.04070 0.00856 0.00000 0.00619 0.00619 2.04689 R5 4.29538 -0.01522 0.00000 0.10548 0.10522 4.40059 R6 2.05117 0.00914 0.00000 0.01119 0.01167 2.06285 R7 2.72863 -0.04869 0.00000 -0.04047 -0.04008 2.68855 R8 2.04443 0.00863 0.00000 0.01018 0.01018 2.05462 R9 3.97988 -0.01004 0.00000 -0.06152 -0.06221 3.91766 R10 2.05244 0.00594 0.00000 0.01111 0.01338 2.06582 R11 2.09944 -0.00661 0.00000 -0.00760 -0.00760 2.09184 R12 2.10393 -0.00455 0.00000 -0.00523 -0.00523 2.09871 R13 2.10566 -0.00498 0.00000 -0.00445 -0.00445 2.10121 R14 2.71915 -0.02639 0.00000 -0.04910 -0.04988 2.66927 R15 3.75714 0.01981 0.00000 0.17546 0.17444 3.93159 R16 4.06888 0.02596 0.00000 0.05382 0.05336 4.12224 R17 2.05290 0.00774 0.00000 0.00633 0.00633 2.05923 R18 2.05507 0.00775 0.00000 0.00742 0.00742 2.06248 R19 3.64007 0.00259 0.00000 -0.01467 -0.01398 3.62609 A1 1.96747 0.01715 0.00000 0.02564 0.02564 1.99311 A2 1.98853 0.00792 0.00000 0.04154 0.03958 2.02811 A3 1.95344 0.00134 0.00000 0.02006 0.01644 1.96988 A4 2.14503 0.00867 0.00000 0.02238 0.02258 2.16761 A5 1.91694 -0.02041 0.00000 -0.03588 -0.03639 1.88056 A6 2.05195 -0.00906 0.00000 -0.02087 -0.02245 2.02950 A7 1.66410 0.00878 0.00000 0.02426 0.02396 1.68806 A8 2.08105 0.00041 0.00000 -0.00706 -0.00709 2.07395 A9 2.11404 0.00777 0.00000 0.00116 0.00014 2.11418 A10 1.84537 -0.01550 0.00000 -0.01760 -0.01689 1.82848 A11 2.11315 0.00463 0.00000 0.00478 0.00469 2.11784 A12 1.78243 0.00413 0.00000 -0.02746 -0.02824 1.75419 A13 2.04482 -0.01301 0.00000 -0.01572 -0.01679 2.02804 A14 1.98637 0.01909 0.00000 0.03015 0.03034 2.01671 A15 1.95003 -0.00043 0.00000 0.02116 0.01818 1.96821 A16 1.96184 0.00786 0.00000 0.03503 0.03229 1.99413 A17 1.84709 -0.00644 0.00000 -0.04832 -0.04873 1.79836 A18 1.84344 -0.01160 0.00000 -0.04040 -0.03912 1.80432 A19 2.02880 0.00019 0.00000 0.01697 0.01570 2.04450 A20 1.02686 0.00782 0.00000 0.02370 0.02253 1.04939 A21 1.89140 0.00173 0.00000 0.01450 0.01249 1.90390 A22 1.93535 0.01377 0.00000 0.03024 0.03021 1.96556 A23 1.59586 -0.01325 0.00000 -0.04420 -0.04409 1.55177 A24 1.88428 -0.00012 0.00000 0.01309 0.01398 1.89825 A25 1.91132 0.00124 0.00000 0.02294 0.02320 1.93453 A26 2.37736 -0.01002 0.00000 -0.03919 -0.04081 2.33655 A27 2.50085 -0.00281 0.00000 -0.03382 -0.03428 2.46657 A28 1.71637 0.01019 0.00000 0.02001 0.02066 1.73703 A29 0.65527 0.01439 0.00000 0.04030 0.04148 0.69675 A30 1.66625 0.01312 0.00000 0.01288 0.01290 1.67915 A31 1.87972 -0.00917 0.00000 -0.02958 -0.02964 1.85007 A32 1.83811 -0.01214 0.00000 -0.05379 -0.05358 1.78453 A33 2.03993 0.00995 0.00000 0.03098 0.03038 2.07031 A34 1.99820 -0.00373 0.00000 0.01599 0.01568 2.01389 A35 1.99339 0.00008 0.00000 0.00546 0.00314 1.99653 A36 1.66986 -0.01144 0.00000 -0.02748 -0.02797 1.64189 A37 2.32418 -0.00581 0.00000 -0.05945 -0.06117 2.26302 A38 2.02392 -0.02176 0.00000 0.02217 0.02219 2.04611 D1 3.05087 -0.00988 0.00000 -0.04084 -0.04086 3.01001 D2 1.12111 -0.01028 0.00000 -0.05791 -0.05660 1.06451 D3 0.01924 -0.01001 0.00000 0.01870 0.01826 0.03751 D4 -0.98150 0.01472 0.00000 0.04817 0.04881 -0.93269 D5 -2.91126 0.01432 0.00000 0.03110 0.03307 -2.87819 D6 2.27006 0.01459 0.00000 0.10770 0.10793 2.37799 D7 0.02424 -0.00012 0.00000 0.00839 0.00903 0.03327 D8 2.26932 0.02691 0.00000 0.10189 0.10242 2.37174 D9 -2.24460 -0.02738 0.00000 -0.08976 -0.08932 -2.33392 D10 0.00049 -0.00035 0.00000 0.00374 0.00406 0.00455 D11 -1.02065 0.01476 0.00000 0.05970 0.05889 -0.96177 D12 -3.12350 0.00105 0.00000 0.02923 0.02946 -3.09405 D13 1.02584 0.01245 0.00000 0.06796 0.06672 1.09257 D14 3.03098 0.00841 0.00000 0.03575 0.03566 3.06664 D15 0.92813 -0.00530 0.00000 0.00528 0.00623 0.93436 D16 -1.20571 0.00610 0.00000 0.04402 0.04350 -1.16221 D17 1.06908 -0.00586 0.00000 -0.06708 -0.06526 1.00383 D18 -1.96672 -0.00655 0.00000 -0.01178 -0.01149 -1.97821 D19 -3.09656 0.00624 0.00000 0.02730 0.02730 -3.06926 D20 0.94758 -0.01680 0.00000 -0.05976 -0.06029 0.88728 D21 -1.08677 0.00388 0.00000 -0.02207 -0.02242 -1.10919 D22 2.95736 -0.01916 0.00000 -0.10913 -0.11001 2.84736 D23 0.20963 0.01191 0.00000 0.10025 0.10085 0.31047 D24 -2.02942 -0.01113 0.00000 0.01319 0.01326 -2.01617 D25 -3.09985 -0.00404 0.00000 0.02158 0.02044 -3.07941 D26 -1.09626 -0.01004 0.00000 -0.00112 -0.00076 -1.09701 D27 1.02664 -0.01704 0.00000 0.00865 0.00914 1.03578 D28 1.40801 -0.00878 0.00000 -0.02476 -0.02535 1.38266 D29 -0.87323 -0.00054 0.00000 0.00003 -0.00098 -0.87422 D30 1.13036 -0.00654 0.00000 -0.02267 -0.02218 1.10818 D31 -3.02993 -0.01354 0.00000 -0.01290 -0.01229 -3.04221 D32 -2.64856 -0.00527 0.00000 -0.04631 -0.04678 -2.69534 D33 -0.02293 0.00329 0.00000 -0.02524 -0.02649 -0.04943 D34 1.94952 0.00353 0.00000 -0.04221 -0.04349 1.90603 D35 -1.93554 0.01121 0.00000 0.02467 0.02339 -1.91215 D36 -2.13316 0.00071 0.00000 0.00259 0.00288 -2.13028 D37 -0.16070 0.00095 0.00000 -0.01438 -0.01412 -0.17482 D38 2.23742 0.00862 0.00000 0.05249 0.05277 2.29019 D39 2.06361 -0.01081 0.00000 -0.04889 -0.04911 2.01450 D40 -2.24712 -0.01057 0.00000 -0.06586 -0.06610 -2.31322 D41 0.15101 -0.00290 0.00000 0.00102 0.00078 0.15178 D42 -0.47921 -0.00718 0.00000 -0.03206 -0.03125 -0.51046 D43 1.49324 -0.00694 0.00000 -0.04903 -0.04825 1.44500 D44 -2.39182 0.00073 0.00000 0.01784 0.01863 -2.37318 D45 -1.64663 0.00597 0.00000 0.03223 0.03183 -1.61480 D46 2.92623 0.01169 0.00000 0.09156 0.09162 3.01785 D47 -0.36443 -0.00156 0.00000 0.02508 0.02559 -0.33883 D48 -2.17440 -0.00011 0.00000 0.02463 0.02729 -2.14711 Item Value Threshold Converged? Maximum Force 0.048686 0.000450 NO RMS Force 0.012912 0.000300 NO Maximum Displacement 0.167546 0.001800 NO RMS Displacement 0.042922 0.001200 NO Predicted change in Energy=-3.571663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322679 -0.090832 -0.045973 2 6 0 0.071685 -0.249488 -0.082497 3 6 0 -0.730294 2.277163 0.047651 4 6 0 -1.766145 1.301898 0.049380 5 1 0 -1.900850 -0.676650 -0.786306 6 1 0 -2.607723 1.531168 -0.632182 7 1 0 -0.952134 3.333091 0.181563 8 1 0 0.576968 -1.206352 -0.034042 9 6 0 0.355816 1.897348 1.772182 10 1 0 1.111420 2.711256 1.776758 11 1 0 -0.380256 2.080026 2.585311 12 6 0 0.936746 0.616060 1.898743 13 1 0 2.019620 0.523761 1.819322 14 1 0 0.483220 -0.031055 2.651574 15 1 0 0.276984 2.036219 -0.302186 16 1 0 0.664362 0.663504 -0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403836 0.000000 3 C 2.442763 2.654068 0.000000 4 C 1.464736 2.408694 1.422720 0.000000 5 H 1.107049 2.137453 3.284920 2.152016 0.000000 6 H 2.150782 3.263758 2.131530 1.106953 2.323335 7 H 3.451423 3.735345 1.087257 2.192220 4.232594 8 H 2.202995 1.083166 3.721624 3.433432 2.643117 9 C 3.174255 2.851222 2.073137 2.797378 4.273625 10 H 4.135081 3.647450 2.563232 3.640125 5.207781 11 H 3.538989 3.570446 2.569262 2.992844 4.612946 12 C 3.063759 2.328694 2.994132 3.346063 4.114916 13 H 3.876599 2.830068 3.711504 4.250907 4.858021 14 H 3.246784 2.773485 3.685228 3.688878 4.233155 15 H 2.673746 2.305400 1.093183 2.199364 3.512406 16 H 2.125903 1.091611 2.133364 2.513436 2.999080 6 7 8 9 10 6 H 0.000000 7 H 2.578774 0.000000 8 H 4.241939 4.794911 0.000000 9 C 3.833747 2.510410 3.597820 0.000000 10 H 4.585589 2.681340 4.348826 1.110588 0.000000 11 H 3.951596 2.770419 4.310170 1.111914 1.810334 12 C 4.450423 3.728114 2.680724 1.412515 2.106001 13 H 5.332639 4.405214 2.917104 2.158057 2.368918 14 H 4.772581 4.413465 2.933026 2.123276 2.946220 15 H 2.947118 1.851113 3.267439 2.080505 2.339652 16 H 3.443681 3.126139 1.872205 2.181395 2.747782 11 12 13 14 15 11 H 0.000000 12 C 2.085442 0.000000 13 H 2.961099 1.089699 0.000000 14 H 2.281808 1.091420 1.833300 0.000000 15 H 2.961676 2.701153 3.134503 3.611213 0.000000 16 H 3.127620 1.918847 2.272988 2.747088 1.457970 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 -1.354624 -0.790533 0.374208 2 6 0 -0.404275 -1.340134 -0.500739 3 6 0 -0.452301 1.313402 -0.478059 4 6 0 -1.366220 0.673833 0.405023 5 1 0 -2.370629 -1.227917 0.329661 6 1 0 -2.389802 1.094723 0.383155 7 1 0 -0.337398 2.394564 -0.481790 8 1 0 -0.175401 -2.396886 -0.565072 9 6 0 1.422410 0.736272 0.192970 10 1 0 2.110892 1.301250 -0.470504 11 1 0 1.472002 1.164697 1.217833 12 6 0 1.701582 -0.648235 0.213026 13 1 0 2.410683 -1.048268 -0.511262 14 1 0 1.768917 -1.097676 1.205330 15 1 0 -0.005410 0.777672 -1.319683 16 1 0 0.236714 -0.629789 -1.026246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8179843 3.3133956 2.2711234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0821561831 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.232018208317 A.U. after 14 cycles Convg = 0.9588D-08 -V/T = 1.0109 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 0.036764815 0.055192674 -0.046316221 2 6 -0.039042553 -0.016053473 0.038346327 3 6 -0.039523328 -0.017790359 0.033103269 4 6 0.060690394 -0.014500583 -0.052142641 5 1 -0.009600479 -0.016697488 0.026768743 6 1 -0.017178429 0.004843369 0.029162400 7 1 -0.004105389 0.005835252 -0.002963048 8 1 0.001005603 -0.006364803 -0.008179229 9 6 0.026771261 -0.013837043 0.058983992 10 1 -0.008241273 0.004146861 -0.018324355 11 1 -0.012533167 0.004091512 -0.016325980 12 6 -0.019094177 0.038359983 0.014948968 13 1 0.003627695 -0.008178977 -0.014651166 14 1 -0.006245140 -0.014752312 -0.008594773 15 1 0.003841948 0.014146783 -0.014387269 16 1 0.022862221 -0.018441395 -0.019429018 ------------------------------------------------------------------- Cartesian Forces: Max 0.060690394 RMS 0.025577698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033493787 RMS 0.009947763 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16618 -0.00220 0.00087 0.00779 0.00970 Eigenvalues --- 0.01025 0.01099 0.01399 0.01702 0.01855 Eigenvalues --- 0.01944 0.02138 0.02325 0.02925 0.03183 Eigenvalues --- 0.03293 0.03601 0.04010 0.04661 0.05086 Eigenvalues --- 0.05411 0.05582 0.05922 0.06551 0.06913 Eigenvalues --- 0.07059 0.12469 0.14536 0.21471 0.22856 Eigenvalues --- 0.27914 0.29646 0.31000 0.31325 0.32837 Eigenvalues --- 0.33695 0.35658 0.37742 0.39982 0.40841 Eigenvalues --- 0.41501 0.44678 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 0.57127 0.44521 0.24819 -0.24308 -0.21555 R7 R1 D24 A38 D3 1 -0.20777 -0.19767 -0.18979 0.15658 0.14773 RFO step: Lambda0=2.457090990D-05 Lambda=-7.07956818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04739822 RMS(Int)= 0.00193915 Iteration 2 RMS(Cart)= 0.00177157 RMS(Int)= 0.00099566 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00099566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65287 -0.03108 0.00000 -0.02828 -0.02818 2.62469 R2 2.76795 -0.01938 0.00000 -0.03272 -0.03251 2.73544 R3 2.09202 -0.00405 0.00000 -0.00574 -0.00574 2.08628 R4 2.04689 0.00573 0.00000 0.00663 0.00663 2.05352 R5 4.40059 -0.01138 0.00000 -0.13137 -0.13305 4.26755 R6 2.06285 0.00663 0.00000 0.00497 0.00711 2.06995 R7 2.68855 -0.03349 0.00000 -0.05917 -0.05910 2.62945 R8 2.05462 0.00614 0.00000 0.00652 0.00652 2.06114 R9 3.91766 -0.00525 0.00000 0.08124 0.08049 3.99815 R10 2.06582 0.00379 0.00000 0.00313 0.00468 2.07050 R11 2.09184 -0.00389 0.00000 -0.00450 -0.00450 2.08734 R12 2.09871 -0.00264 0.00000 -0.00535 -0.00535 2.09336 R13 2.10121 -0.00297 0.00000 -0.00415 -0.00415 2.09707 R14 2.66927 -0.01526 0.00000 -0.03271 -0.03360 2.63567 R15 3.93159 0.01543 0.00000 -0.02546 -0.02553 3.90605 R16 4.12224 0.02356 0.00000 0.12112 0.11986 4.24210 R17 2.05923 0.00537 0.00000 0.00552 0.00552 2.06475 R18 2.06248 0.00541 0.00000 0.00566 0.00566 2.06814 R19 3.62609 0.00330 0.00000 0.07113 0.07369 3.69978 A1 1.99311 0.01336 0.00000 0.02501 0.02477 2.01788 A2 2.02811 0.00600 0.00000 0.02709 0.02543 2.05353 A3 1.96988 -0.00008 0.00000 0.01023 0.00843 1.97831 A4 2.16761 0.00619 0.00000 -0.00166 -0.00228 2.16533 A5 1.88056 -0.01445 0.00000 -0.03287 -0.03224 1.84832 A6 2.02950 -0.00568 0.00000 0.02072 0.02005 2.04956 A7 1.68806 0.00635 0.00000 0.00940 0.00897 1.69703 A8 2.07395 -0.00023 0.00000 -0.00809 -0.00928 2.06468 A9 2.11418 0.00538 0.00000 0.01364 0.01344 2.12762 A10 1.82848 -0.01062 0.00000 -0.01811 -0.01811 1.81036 A11 2.11784 0.00413 0.00000 0.01804 0.01800 2.13584 A12 1.75419 0.00259 0.00000 0.01967 0.01982 1.77401 A13 2.02804 -0.01003 0.00000 -0.02206 -0.02289 2.00515 A14 2.01671 0.01383 0.00000 0.01793 0.01770 2.03441 A15 1.96821 -0.00055 0.00000 0.01323 0.01120 1.97941 A16 1.99413 0.00614 0.00000 0.03337 0.03207 2.02620 A17 1.79836 -0.00622 0.00000 -0.00682 -0.00590 1.79246 A18 1.80432 -0.00954 0.00000 -0.03975 -0.03867 1.76565 A19 2.04450 -0.00079 0.00000 -0.02950 -0.03113 2.01337 A20 1.04939 0.00608 0.00000 0.00505 0.00555 1.05494 A21 1.90390 0.00115 0.00000 0.01216 0.01087 1.91477 A22 1.96556 0.01144 0.00000 0.03997 0.03868 2.00424 A23 1.55177 -0.01058 0.00000 -0.03549 -0.03481 1.51695 A24 1.89825 -0.00033 0.00000 -0.05448 -0.05300 1.84525 A25 1.93453 0.00211 0.00000 0.01853 0.01840 1.95293 A26 2.33655 -0.00965 0.00000 -0.04431 -0.04523 2.29132 A27 2.46657 -0.00247 0.00000 0.03242 0.03061 2.49718 A28 1.73703 0.00723 0.00000 0.01362 0.01356 1.75058 A29 0.69675 0.01151 0.00000 0.01022 0.01220 0.70895 A30 1.67915 0.01003 0.00000 0.04748 0.04741 1.72656 A31 1.85007 -0.00803 0.00000 -0.04750 -0.04919 1.80088 A32 1.78453 -0.01049 0.00000 -0.02092 -0.02017 1.76436 A33 2.07031 0.00784 0.00000 0.01467 0.01518 2.08549 A34 2.01389 -0.00155 0.00000 0.00852 0.00855 2.02244 A35 1.99653 -0.00078 0.00000 -0.00850 -0.00939 1.98713 A36 1.64189 -0.01046 0.00000 -0.05241 -0.05069 1.59120 A37 2.26302 -0.00578 0.00000 0.00643 0.00462 2.26764 A38 2.04611 -0.01716 0.00000 -0.10551 -0.10422 1.94189 D1 3.01001 -0.00681 0.00000 0.00464 0.00440 3.01441 D2 1.06451 -0.00683 0.00000 0.02106 0.02084 1.08536 D3 0.03751 -0.00864 0.00000 -0.07072 -0.07156 -0.03406 D4 -0.93269 0.01466 0.00000 0.07859 0.07902 -0.85367 D5 -2.87819 0.01464 0.00000 0.09501 0.09547 -2.78272 D6 2.37799 0.01282 0.00000 0.00323 0.00307 2.38105 D7 0.03327 0.00028 0.00000 -0.00108 -0.00146 0.03181 D8 2.37174 0.02349 0.00000 0.08264 0.08244 2.45418 D9 -2.33392 -0.02299 0.00000 -0.08000 -0.08030 -2.41422 D10 0.00455 0.00022 0.00000 0.00372 0.00360 0.00815 D11 -0.96177 0.01090 0.00000 -0.03815 -0.03875 -1.00051 D12 -3.09405 0.00079 0.00000 -0.05873 -0.05792 3.13122 D13 1.09257 0.00981 0.00000 -0.01980 -0.02051 1.07206 D14 3.06664 0.00664 0.00000 -0.02749 -0.02763 3.03901 D15 0.93436 -0.00347 0.00000 -0.04807 -0.04681 0.88755 D16 -1.16221 0.00556 0.00000 -0.00915 -0.00940 -1.17161 D17 1.00383 -0.00323 0.00000 0.05061 0.05042 1.05425 D18 -1.97821 -0.00566 0.00000 -0.02096 -0.02153 -1.99974 D19 -3.06926 0.00503 0.00000 0.01005 0.01047 -3.05879 D20 0.88728 -0.01556 0.00000 -0.06561 -0.06599 0.82129 D21 -1.10919 0.00314 0.00000 0.02879 0.02920 -1.07999 D22 2.84736 -0.01745 0.00000 -0.04688 -0.04726 2.80010 D23 0.31047 0.00900 0.00000 -0.03579 -0.03567 0.27480 D24 -2.01617 -0.01158 0.00000 -0.11146 -0.11213 -2.12830 D25 -3.07941 -0.00360 0.00000 -0.05469 -0.05466 -3.13407 D26 -1.09701 -0.00799 0.00000 -0.05809 -0.05820 -1.15521 D27 1.03578 -0.01299 0.00000 -0.08230 -0.08017 0.95560 D28 1.38266 -0.00710 0.00000 0.00423 0.00289 1.38554 D29 -0.87422 -0.00088 0.00000 -0.03800 -0.03830 -0.91251 D30 1.10818 -0.00528 0.00000 -0.04140 -0.04183 1.06635 D31 -3.04221 -0.01028 0.00000 -0.06561 -0.06381 -3.10602 D32 -2.69534 -0.00438 0.00000 0.02092 0.01925 -2.67608 D33 -0.04943 0.00198 0.00000 0.06688 0.06691 0.01749 D34 1.90603 0.00144 0.00000 0.04543 0.04412 1.95016 D35 -1.91215 0.00901 0.00000 0.06339 0.06190 -1.85025 D36 -2.13028 0.00165 0.00000 0.06591 0.06784 -2.06244 D37 -0.17482 0.00111 0.00000 0.04446 0.04505 -0.12977 D38 2.29019 0.00867 0.00000 0.06242 0.06283 2.35301 D39 2.01450 -0.00959 0.00000 0.00779 0.00876 2.02326 D40 -2.31322 -0.01014 0.00000 -0.01366 -0.01403 -2.32726 D41 0.15178 -0.00257 0.00000 0.00430 0.00374 0.15552 D42 -0.51046 -0.00475 0.00000 0.04020 0.04266 -0.46780 D43 1.44500 -0.00530 0.00000 0.01876 0.01988 1.46487 D44 -2.37318 0.00227 0.00000 0.03671 0.03765 -2.33553 D45 -1.61480 0.00478 0.00000 0.00380 0.00465 -1.61015 D46 3.01785 0.01021 0.00000 -0.01948 -0.01870 2.99916 D47 -0.33883 -0.00171 0.00000 -0.09507 -0.09479 -0.43363 D48 -2.14711 0.00237 0.00000 0.00677 0.00686 -2.14025 Item Value Threshold Converged? Maximum Force 0.033494 0.000450 NO RMS Force 0.009948 0.000300 NO Maximum Displacement 0.189822 0.001800 NO RMS Displacement 0.047780 0.001200 NO Predicted change in Energy=-2.661583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269093 -0.065592 -0.035230 2 6 0 0.109370 -0.232113 -0.070245 3 6 0 -0.753858 2.292920 0.034117 4 6 0 -1.732282 1.303611 0.042764 5 1 0 -1.878681 -0.696193 -0.705740 6 1 0 -2.627208 1.500001 -0.574178 7 1 0 -0.999268 3.347518 0.165417 8 1 0 0.607625 -1.196196 -0.014134 9 6 0 0.375839 1.896990 1.778633 10 1 0 1.142247 2.696594 1.759169 11 1 0 -0.370172 2.112871 2.571312 12 6 0 0.883063 0.601765 1.880631 13 1 0 1.961287 0.439329 1.810898 14 1 0 0.382771 -0.051693 2.602050 15 1 0 0.278001 2.094852 -0.276541 16 1 0 0.727100 0.672456 -0.069706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388926 0.000000 3 C 2.415131 2.670552 0.000000 4 C 1.447530 2.400604 1.391446 0.000000 5 H 1.104010 2.138124 3.278325 2.140305 0.000000 6 H 2.141500 3.277656 2.123249 1.104572 2.323977 7 H 3.429634 3.754780 1.090707 2.174836 4.228934 8 H 2.191068 1.086675 3.745650 3.424534 2.628695 9 C 3.138093 2.832390 2.115729 2.794550 4.240232 10 H 4.082169 3.604291 2.594990 3.626205 5.168442 11 H 3.513947 3.564651 2.572351 2.983924 4.572255 12 C 2.957646 2.258289 2.991510 3.272671 4.000155 13 H 3.754796 2.723808 3.736946 4.185180 4.729507 14 H 3.111928 2.692296 3.658335 3.586118 4.058451 15 H 2.668193 2.342170 1.095661 2.183863 3.553227 16 H 2.128543 1.095371 2.197708 2.541568 3.011285 6 7 8 9 10 6 H 0.000000 7 H 2.571091 0.000000 8 H 4.248208 4.822829 0.000000 9 C 3.835571 2.568543 3.582672 0.000000 10 H 4.591856 2.747697 4.310944 1.107758 0.000000 11 H 3.919685 2.776409 4.311675 1.109720 1.813207 12 C 4.376634 3.744902 2.626530 1.394736 2.114294 13 H 5.279006 4.464310 2.799658 2.153942 2.401822 14 H 4.642860 4.404753 2.864413 2.115521 2.973270 15 H 2.980382 1.842801 3.317907 2.066993 2.291971 16 H 3.491519 3.192426 1.873292 2.244821 2.759395 11 12 13 14 15 11 H 0.000000 12 C 2.081126 0.000000 13 H 2.968952 1.092618 0.000000 14 H 2.291988 1.094415 1.832686 0.000000 15 H 2.920740 2.692360 3.151445 3.592341 0.000000 16 H 3.202152 1.957839 2.261467 2.789486 1.505882 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 -1.288251 -0.815589 0.356317 2 6 0 -0.342020 -1.344284 -0.512155 3 6 0 -0.516423 1.320161 -0.465697 4 6 0 -1.364822 0.629421 0.394081 5 1 0 -2.275750 -1.307352 0.399379 6 1 0 -2.398226 1.012373 0.468256 7 1 0 -0.446902 2.408604 -0.455532 8 1 0 -0.088855 -2.399617 -0.567309 9 6 0 1.418583 0.762620 0.183307 10 1 0 2.078259 1.326506 -0.505160 11 1 0 1.448229 1.224299 1.191995 12 6 0 1.659654 -0.610248 0.232400 13 1 0 2.366353 -1.057724 -0.470562 14 1 0 1.688315 -1.054727 1.232080 15 1 0 -0.011344 0.833726 -1.307569 16 1 0 0.239590 -0.638574 -1.115097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7977884 3.4201118 2.3172680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5899318649 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.206344978203 A.U. after 14 cycles Convg = 0.3656D-08 -V/T = 1.0097 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 0.024054657 0.037073012 -0.044494027 2 6 -0.023121512 -0.015022469 0.032450694 3 6 -0.021630695 0.001239800 0.026384135 4 6 0.036919050 -0.014591139 -0.048696864 5 1 -0.008085276 -0.016093348 0.025042514 6 1 -0.016162647 0.004864697 0.027445835 7 1 -0.003849216 0.004080287 -0.002768310 8 1 0.000215414 -0.004945402 -0.007717707 9 6 0.022453272 -0.007900514 0.058761946 10 1 -0.007075576 0.003678245 -0.017673588 11 1 -0.012304403 0.004880686 -0.015445385 12 6 -0.009070417 0.026387118 0.021396079 13 1 0.002033729 -0.006822616 -0.013987658 14 1 -0.005768491 -0.012506237 -0.008944720 15 1 0.002585199 0.012387919 -0.012097282 16 1 0.018806910 -0.016710041 -0.019655662 ------------------------------------------------------------------- Cartesian Forces: Max 0.058761946 RMS 0.020846254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023306956 RMS 0.007677058 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16653 -0.00418 0.00414 0.00813 0.00951 Eigenvalues --- 0.01018 0.01205 0.01364 0.01569 0.01755 Eigenvalues --- 0.01897 0.02051 0.02321 0.02913 0.03163 Eigenvalues --- 0.03293 0.03577 0.04007 0.04647 0.05070 Eigenvalues --- 0.05366 0.05568 0.05915 0.06573 0.06904 Eigenvalues --- 0.07098 0.12358 0.14527 0.21777 0.22912 Eigenvalues --- 0.28198 0.29636 0.31010 0.31406 0.32843 Eigenvalues --- 0.33783 0.35693 0.37742 0.40204 0.40853 Eigenvalues --- 0.41527 0.45814 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 -0.56720 -0.45321 -0.24947 0.24477 0.21242 R7 R1 D24 A38 D3 1 0.20633 0.19721 0.19078 -0.15310 -0.14800 RFO step: Lambda0=2.625241792D-05 Lambda=-5.93422081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.05694826 RMS(Int)= 0.00269140 Iteration 2 RMS(Cart)= 0.00273889 RMS(Int)= 0.00125240 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00125240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 -0.01570 0.00000 -0.00798 -0.00835 2.61634 R2 2.73544 -0.00523 0.00000 -0.01851 -0.01810 2.71734 R3 2.08628 -0.00155 0.00000 -0.00453 -0.00453 2.08174 R4 2.05352 0.00409 0.00000 0.00463 0.00463 2.05815 R5 4.26755 -0.00686 0.00000 -0.05849 -0.05817 4.20938 R6 2.06995 0.00733 0.00000 0.00293 0.00337 2.07332 R7 2.62945 -0.01057 0.00000 0.02149 0.02225 2.65170 R8 2.06114 0.00448 0.00000 0.00392 0.00392 2.06506 R9 3.99815 -0.00107 0.00000 0.08537 0.08457 4.08272 R10 2.07050 0.00348 0.00000 0.00645 0.00850 2.07900 R11 2.08734 -0.00137 0.00000 -0.00468 -0.00468 2.08266 R12 2.09336 -0.00193 0.00000 -0.00839 -0.00839 2.08497 R13 2.09707 -0.00181 0.00000 -0.00607 -0.00607 2.09099 R14 2.63567 -0.00512 0.00000 -0.01143 -0.01164 2.62403 R15 3.90605 0.01454 0.00000 0.10766 0.10731 4.01336 R16 4.24210 0.02331 0.00000 0.11303 0.11144 4.35354 R17 2.06475 0.00391 0.00000 0.00389 0.00389 2.06864 R18 2.06814 0.00421 0.00000 0.00482 0.00482 2.07296 R19 3.69978 0.00448 0.00000 0.07155 0.07246 3.77224 A1 2.01788 0.01020 0.00000 0.02016 0.01936 2.03723 A2 2.05353 0.00426 0.00000 0.03048 0.02695 2.08049 A3 1.97831 0.00040 0.00000 0.03213 0.02887 2.00718 A4 2.16533 0.00398 0.00000 0.00106 0.00077 2.16610 A5 1.84832 -0.00950 0.00000 -0.03323 -0.03293 1.81539 A6 2.04956 -0.00315 0.00000 0.00458 0.00479 2.05435 A7 1.69703 0.00440 0.00000 0.01347 0.01365 1.71069 A8 2.06468 -0.00071 0.00000 -0.00223 -0.00294 2.06174 A9 2.12762 0.00472 0.00000 0.00252 0.00184 2.12946 A10 1.81036 -0.00862 0.00000 -0.02031 -0.02075 1.78961 A11 2.13584 0.00265 0.00000 0.00788 0.00938 2.14523 A12 1.77401 0.00236 0.00000 0.00323 0.00385 1.77786 A13 2.00515 -0.00766 0.00000 -0.00987 -0.01062 1.99453 A14 2.03441 0.00925 0.00000 0.02687 0.02757 2.06198 A15 1.97941 0.00040 0.00000 0.03096 0.02720 2.00660 A16 2.02620 0.00508 0.00000 0.02397 0.02020 2.04640 A17 1.79246 -0.00647 0.00000 -0.02845 -0.02781 1.76465 A18 1.76565 -0.00919 0.00000 -0.05390 -0.05249 1.71316 A19 2.01337 0.00029 0.00000 -0.02920 -0.03042 1.98295 A20 1.05494 0.00706 0.00000 0.00956 0.01029 1.06523 A21 1.91477 0.00089 0.00000 0.02691 0.02404 1.93881 A22 2.00424 0.00911 0.00000 0.04226 0.04027 2.04451 A23 1.51695 -0.00961 0.00000 -0.06628 -0.06469 1.45226 A24 1.84525 -0.00011 0.00000 -0.06790 -0.06715 1.77810 A25 1.95293 0.00264 0.00000 0.02848 0.02767 1.98059 A26 2.29132 -0.00992 0.00000 -0.07260 -0.07353 2.21779 A27 2.49718 -0.00262 0.00000 0.02093 0.01936 2.51654 A28 1.75058 0.00673 0.00000 0.03232 0.03134 1.78192 A29 0.70895 0.01166 0.00000 0.03435 0.03520 0.74415 A30 1.72656 0.00858 0.00000 0.05004 0.04912 1.77568 A31 1.80088 -0.00777 0.00000 -0.07543 -0.07646 1.72442 A32 1.76436 -0.00916 0.00000 -0.03273 -0.03188 1.73248 A33 2.08549 0.00604 0.00000 0.02017 0.02080 2.10630 A34 2.02244 -0.00016 0.00000 0.01389 0.01402 2.03646 A35 1.98713 -0.00089 0.00000 0.00199 -0.00047 1.98667 A36 1.59120 -0.00905 0.00000 -0.05008 -0.04938 1.54182 A37 2.26764 -0.00569 0.00000 -0.02453 -0.02499 2.24265 A38 1.94189 -0.01178 0.00000 -0.04034 -0.04126 1.90063 D1 3.01441 -0.00570 0.00000 -0.01146 -0.01197 3.00244 D2 1.08536 -0.00590 0.00000 -0.00242 -0.00340 1.08196 D3 -0.03406 -0.00731 0.00000 -0.05507 -0.05596 -0.09001 D4 -0.85367 0.01412 0.00000 0.11091 0.11136 -0.74231 D5 -2.78272 0.01392 0.00000 0.11994 0.11993 -2.66279 D6 2.38105 0.01252 0.00000 0.06729 0.06737 2.44842 D7 0.03181 0.00063 0.00000 0.01866 0.01807 0.04988 D8 2.45418 0.02093 0.00000 0.13026 0.13123 2.58541 D9 -2.41422 -0.01971 0.00000 -0.09805 -0.09950 -2.51372 D10 0.00815 0.00059 0.00000 0.01356 0.01366 0.02181 D11 -1.00051 0.00760 0.00000 -0.05929 -0.05979 -1.06030 D12 3.13122 0.00042 0.00000 -0.07454 -0.07298 3.05824 D13 1.07206 0.00746 0.00000 -0.03847 -0.03962 1.03244 D14 3.03901 0.00483 0.00000 -0.05379 -0.05414 2.98487 D15 0.88755 -0.00235 0.00000 -0.06904 -0.06733 0.82022 D16 -1.17161 0.00469 0.00000 -0.03298 -0.03397 -1.20558 D17 1.05425 -0.00307 0.00000 0.03481 0.03503 1.08928 D18 -1.99974 -0.00485 0.00000 -0.00638 -0.00644 -2.00618 D19 -3.05879 0.00469 0.00000 0.02542 0.02633 -3.03246 D20 0.82129 -0.01430 0.00000 -0.09212 -0.09238 0.72891 D21 -1.07999 0.00352 0.00000 0.01503 0.01610 -1.06388 D22 2.80010 -0.01547 0.00000 -0.10251 -0.10260 2.69750 D23 0.27480 0.00733 0.00000 0.02298 0.02347 0.29828 D24 -2.12830 -0.01166 0.00000 -0.09456 -0.09523 -2.22353 D25 -3.13407 -0.00320 0.00000 -0.09436 -0.09394 3.05517 D26 -1.15521 -0.00731 0.00000 -0.09225 -0.09211 -1.24732 D27 0.95560 -0.01010 0.00000 -0.10867 -0.10628 0.84932 D28 1.38554 -0.00737 0.00000 -0.03221 -0.03262 1.35293 D29 -0.91251 -0.00065 0.00000 -0.09907 -0.09924 -1.01175 D30 1.06635 -0.00475 0.00000 -0.09696 -0.09741 0.96894 D31 -3.10602 -0.00755 0.00000 -0.11338 -0.11158 3.06558 D32 -2.67608 -0.00482 0.00000 -0.03692 -0.03791 -2.71400 D33 0.01749 0.00148 0.00000 0.08582 0.08564 0.10313 D34 1.95016 0.00008 0.00000 0.03543 0.03373 1.98389 D35 -1.85025 0.00733 0.00000 0.09147 0.08999 -1.76026 D36 -2.06244 0.00277 0.00000 0.11392 0.11634 -1.94610 D37 -0.12977 0.00137 0.00000 0.06354 0.06442 -0.06535 D38 2.35301 0.00862 0.00000 0.11958 0.12068 2.47369 D39 2.02326 -0.00831 0.00000 0.01710 0.01759 2.04085 D40 -2.32726 -0.00971 0.00000 -0.03328 -0.03433 -2.36158 D41 0.15552 -0.00246 0.00000 0.02276 0.02193 0.17745 D42 -0.46780 -0.00309 0.00000 0.06303 0.06645 -0.40135 D43 1.46487 -0.00449 0.00000 0.01265 0.01453 1.47941 D44 -2.33553 0.00277 0.00000 0.06869 0.07079 -2.26474 D45 -1.61015 0.00253 0.00000 -0.00274 -0.00244 -1.61259 D46 2.99916 0.00847 0.00000 -0.00829 -0.00815 2.99100 D47 -0.43363 -0.00126 0.00000 -0.12076 -0.12027 -0.55390 D48 -2.14025 0.00158 0.00000 0.00020 -0.00014 -2.14038 Item Value Threshold Converged? Maximum Force 0.023307 0.000450 NO RMS Force 0.007677 0.000300 NO Maximum Displacement 0.241746 0.001800 NO RMS Displacement 0.057369 0.001200 NO Predicted change in Energy=-2.941032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218001 -0.063405 -0.056265 2 6 0 0.156062 -0.232206 -0.074183 3 6 0 -0.762271 2.329378 0.027917 4 6 0 -1.702465 1.287716 0.030194 5 1 0 -1.851380 -0.748575 -0.641860 6 1 0 -2.660942 1.471936 -0.481668 7 1 0 -1.050971 3.370599 0.191270 8 1 0 0.653478 -1.199080 -0.011550 9 6 0 0.406641 1.909961 1.795803 10 1 0 1.190338 2.682944 1.720761 11 1 0 -0.351409 2.183910 2.553872 12 6 0 0.826034 0.589236 1.884937 13 1 0 1.888695 0.334925 1.818615 14 1 0 0.254845 -0.064768 2.555274 15 1 0 0.277755 2.195197 -0.304785 16 1 0 0.780332 0.669353 -0.109113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384509 0.000000 3 C 2.437250 2.723137 0.000000 4 C 1.437953 2.403161 1.403221 0.000000 5 H 1.101612 2.149121 3.332949 2.149491 0.000000 6 H 2.149493 3.317478 2.144723 1.102097 2.368907 7 H 3.446963 3.808884 1.092782 2.188330 4.278125 8 H 2.189564 1.089123 3.802094 3.425838 2.621938 9 C 3.156547 2.854561 2.160483 2.820087 4.255428 10 H 4.062062 3.576262 2.608334 3.629461 5.158425 11 H 3.551651 3.605804 2.563283 2.999578 4.589345 12 C 2.893490 2.227506 2.999888 3.212671 3.917013 13 H 3.650398 2.627992 3.769889 4.123432 4.606091 14 H 2.998235 2.636634 3.626844 3.469338 3.889144 15 H 2.720355 2.441368 1.100158 2.203861 3.648648 16 H 2.129098 1.097151 2.270261 2.562433 3.036486 6 7 8 9 10 6 H 0.000000 7 H 2.578715 0.000000 8 H 4.282607 4.881419 0.000000 9 C 3.845622 2.613928 3.604662 0.000000 10 H 4.598868 2.799227 4.284767 1.103320 0.000000 11 H 3.880123 2.734868 4.363005 1.106506 1.822112 12 C 4.305692 3.758675 2.612376 1.388578 2.131498 13 H 5.223342 4.528267 2.688575 2.162809 2.451627 14 H 4.481773 4.369830 2.834459 2.121177 3.020179 15 H 3.031557 1.842051 3.427576 2.123780 2.274542 16 H 3.553211 3.277290 1.875274 2.303792 2.751561 11 12 13 14 15 11 H 0.000000 12 C 2.092088 0.000000 13 H 2.996234 1.094679 0.000000 14 H 2.328970 1.096964 1.836271 0.000000 15 H 2.927097 2.770308 3.250319 3.645258 0.000000 16 H 3.265916 1.996181 2.248654 2.813188 1.618355 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 -1.279641 -0.810647 0.327896 2 6 0 -0.340663 -1.351810 -0.533688 3 6 0 -0.512723 1.364859 -0.458992 4 6 0 -1.348170 0.624282 0.391068 5 1 0 -2.241079 -1.329395 0.469624 6 1 0 -2.350849 1.033630 0.595246 7 1 0 -0.439154 2.453261 -0.394627 8 1 0 -0.099204 -2.412556 -0.585693 9 6 0 1.460419 0.748394 0.168997 10 1 0 2.091484 1.269820 -0.570724 11 1 0 1.482849 1.265981 1.146727 12 6 0 1.607518 -0.628777 0.268557 13 1 0 2.277930 -1.169238 -0.407291 14 1 0 1.553771 -1.058288 1.276506 15 1 0 -0.021167 0.929674 -1.341792 16 1 0 0.224983 -0.660707 -1.170998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6726317 3.4681045 2.3195650 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3755736628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.178926676532 A.U. after 14 cycles Convg = 0.6661D-08 -V/T = 1.0084 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 0.021220141 0.030432687 -0.039097507 2 6 -0.020284120 -0.009346028 0.026196530 3 6 -0.026302120 -0.016305875 0.020076963 4 6 0.041162890 0.006374804 -0.043756295 5 1 -0.005953100 -0.012617333 0.022693448 6 1 -0.011589502 0.003508868 0.025070283 7 1 -0.004242709 0.001473781 -0.002430956 8 1 -0.000562852 -0.003539772 -0.007213074 9 6 0.018673243 -0.011821813 0.049977877 10 1 -0.005114243 0.002572915 -0.015055389 11 1 -0.010624467 0.004609433 -0.013734873 12 6 -0.005453806 0.023719522 0.023435307 13 1 0.000632432 -0.004340081 -0.012170974 14 1 -0.004555598 -0.008760567 -0.008357057 15 1 -0.001860599 0.007146459 -0.007384028 16 1 0.014854409 -0.013106999 -0.018250255 ------------------------------------------------------------------- Cartesian Forces: Max 0.049977877 RMS 0.018571682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028855890 RMS 0.006654603 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16641 -0.00085 0.00402 0.00798 0.00993 Eigenvalues --- 0.01026 0.01216 0.01394 0.01616 0.01879 Eigenvalues --- 0.01888 0.02148 0.02369 0.02929 0.03187 Eigenvalues --- 0.03296 0.03535 0.04005 0.04606 0.05043 Eigenvalues --- 0.05289 0.05525 0.05891 0.06367 0.06884 Eigenvalues --- 0.07010 0.12403 0.14399 0.21810 0.23321 Eigenvalues --- 0.28184 0.29635 0.31008 0.31402 0.32874 Eigenvalues --- 0.33706 0.35674 0.37741 0.40218 0.40858 Eigenvalues --- 0.41535 0.46225 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 -0.57410 -0.44865 -0.24815 0.24315 0.21203 R7 D24 R1 A38 D3 1 0.20394 0.20353 0.19338 -0.14561 -0.14035 RFO step: Lambda0=4.453118977D-04 Lambda=-4.74378969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.06164901 RMS(Int)= 0.00291114 Iteration 2 RMS(Cart)= 0.00283927 RMS(Int)= 0.00133833 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00133833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61634 -0.01578 0.00000 -0.00311 -0.00305 2.61329 R2 2.71734 -0.00462 0.00000 -0.01793 -0.01730 2.70004 R3 2.08174 -0.00079 0.00000 -0.00199 -0.00199 2.07976 R4 2.05815 0.00247 0.00000 0.00278 0.00278 2.06092 R5 4.20938 -0.00371 0.00000 -0.08957 -0.08953 4.11984 R6 2.07332 0.00246 0.00000 0.00845 0.00966 2.08297 R7 2.65170 -0.02886 0.00000 -0.07289 -0.07232 2.57938 R8 2.06506 0.00216 0.00000 0.00418 0.00418 2.06924 R9 4.08272 -0.00038 0.00000 0.00593 0.00529 4.08801 R10 2.07900 0.00103 0.00000 0.00356 0.00531 2.08431 R11 2.08266 -0.00098 0.00000 0.00028 0.00028 2.08294 R12 2.08497 -0.00081 0.00000 -0.00440 -0.00440 2.08057 R13 2.09099 -0.00099 0.00000 -0.00343 -0.00343 2.08756 R14 2.62403 -0.00898 0.00000 -0.00940 -0.01016 2.61387 R15 4.01336 0.01043 0.00000 0.06819 0.06761 4.08098 R16 4.35354 0.01666 0.00000 0.12306 0.12111 4.47464 R17 2.06864 0.00236 0.00000 0.00328 0.00328 2.07192 R18 2.07296 0.00249 0.00000 0.00452 0.00452 2.07748 R19 3.77224 0.00669 0.00000 0.10212 0.10367 3.87591 A1 2.03723 0.00664 0.00000 0.02477 0.02459 2.06183 A2 2.08049 0.00254 0.00000 0.01679 0.01341 2.09390 A3 2.00718 0.00009 0.00000 0.02298 0.01981 2.02699 A4 2.16610 0.00384 0.00000 0.00596 0.00548 2.17157 A5 1.81539 -0.00737 0.00000 -0.05472 -0.05425 1.76113 A6 2.05435 -0.00311 0.00000 -0.00175 -0.00101 2.05334 A7 1.71069 0.00340 0.00000 0.01784 0.01775 1.72843 A8 2.06174 -0.00064 0.00000 -0.00198 -0.00348 2.05826 A9 2.12946 0.00197 0.00000 0.00365 0.00312 2.13258 A10 1.78961 -0.00434 0.00000 -0.00387 -0.00437 1.78524 A11 2.14523 0.00175 0.00000 -0.00537 -0.00443 2.14080 A12 1.77786 0.00074 0.00000 -0.00058 0.00015 1.77801 A13 1.99453 -0.00400 0.00000 -0.00300 -0.00376 1.99077 A14 2.06198 0.00848 0.00000 0.02771 0.02766 2.08965 A15 2.00660 -0.00061 0.00000 0.01782 0.01368 2.02028 A16 2.04640 0.00211 0.00000 0.02784 0.02381 2.07020 A17 1.76465 -0.00453 0.00000 -0.00859 -0.00740 1.75725 A18 1.71316 -0.00724 0.00000 -0.05691 -0.05495 1.65821 A19 1.98295 -0.00035 0.00000 -0.02931 -0.03161 1.95133 A20 1.06523 0.00360 0.00000 0.02032 0.02138 1.08661 A21 1.93881 0.00085 0.00000 0.02030 0.01858 1.95739 A22 2.04451 0.00607 0.00000 0.02948 0.02748 2.07199 A23 1.45226 -0.00604 0.00000 -0.04413 -0.04218 1.41008 A24 1.77810 -0.00123 0.00000 -0.08089 -0.07966 1.69844 A25 1.98059 0.00211 0.00000 0.02445 0.02383 2.00443 A26 2.21779 -0.00846 0.00000 -0.07205 -0.07193 2.14586 A27 2.51654 -0.00227 0.00000 0.03655 0.03418 2.55072 A28 1.78192 0.00400 0.00000 0.02474 0.02287 1.80479 A29 0.74415 0.00620 0.00000 0.02384 0.02580 0.76995 A30 1.77568 0.00517 0.00000 0.04462 0.04298 1.81866 A31 1.72442 -0.00663 0.00000 -0.06547 -0.06626 1.65815 A32 1.73248 -0.00578 0.00000 -0.00868 -0.00697 1.72551 A33 2.10630 0.00541 0.00000 0.01328 0.01406 2.12035 A34 2.03646 -0.00071 0.00000 0.00091 0.00079 2.03726 A35 1.98667 -0.00084 0.00000 0.00159 0.00080 1.98747 A36 1.54182 -0.00728 0.00000 -0.04364 -0.04171 1.50011 A37 2.24265 -0.00433 0.00000 0.00103 0.00023 2.24288 A38 1.90063 -0.00998 0.00000 -0.07294 -0.07340 1.82723 D1 3.00244 -0.00342 0.00000 -0.02356 -0.02409 2.97835 D2 1.08196 -0.00388 0.00000 -0.00560 -0.00630 1.07565 D3 -0.09001 -0.00564 0.00000 -0.07819 -0.07903 -0.16904 D4 -0.74231 0.01248 0.00000 0.09458 0.09485 -0.64746 D5 -2.66279 0.01203 0.00000 0.11254 0.11263 -2.55016 D6 2.44842 0.01026 0.00000 0.03995 0.03991 2.48833 D7 0.04988 -0.00012 0.00000 0.00930 0.00949 0.05938 D8 2.58541 0.01650 0.00000 0.13638 0.13727 2.72269 D9 -2.51372 -0.01608 0.00000 -0.10172 -0.10262 -2.61634 D10 0.02181 0.00054 0.00000 0.02536 0.02516 0.04697 D11 -1.06030 0.00746 0.00000 -0.06086 -0.06137 -1.12166 D12 3.05824 0.00231 0.00000 -0.06643 -0.06552 2.99271 D13 1.03244 0.00636 0.00000 -0.04906 -0.04931 0.98313 D14 2.98487 0.00455 0.00000 -0.05448 -0.05467 2.93020 D15 0.82022 -0.00059 0.00000 -0.06005 -0.05883 0.76139 D16 -1.20558 0.00345 0.00000 -0.04268 -0.04262 -1.24819 D17 1.08928 -0.00154 0.00000 0.03071 0.03004 1.11932 D18 -2.00618 -0.00376 0.00000 -0.02081 -0.02151 -2.02768 D19 -3.03246 0.00361 0.00000 0.01933 0.02042 -3.01204 D20 0.72891 -0.01252 0.00000 -0.10720 -0.10757 0.62135 D21 -1.06388 0.00220 0.00000 0.01744 0.01880 -1.04508 D22 2.69750 -0.01393 0.00000 -0.10909 -0.10918 2.58831 D23 0.29828 0.00589 0.00000 0.05129 0.05214 0.35042 D24 -2.22353 -0.01023 0.00000 -0.07524 -0.07584 -2.29937 D25 3.05517 -0.00206 0.00000 -0.09890 -0.09866 2.95651 D26 -1.24732 -0.00427 0.00000 -0.09544 -0.09519 -1.34251 D27 0.84932 -0.00622 0.00000 -0.11264 -0.10971 0.73961 D28 1.35293 -0.00351 0.00000 -0.01301 -0.01438 1.33855 D29 -1.01175 -0.00142 0.00000 -0.09676 -0.09701 -1.10876 D30 0.96894 -0.00363 0.00000 -0.09330 -0.09354 0.87540 D31 3.06558 -0.00557 0.00000 -0.11050 -0.10807 2.95752 D32 -2.71400 -0.00286 0.00000 -0.01087 -0.01273 -2.72673 D33 0.10313 0.00179 0.00000 0.11078 0.11084 0.21397 D34 1.98389 -0.00060 0.00000 0.06629 0.06446 2.04835 D35 -1.76026 0.00583 0.00000 0.09447 0.09309 -1.66718 D36 -1.94610 0.00361 0.00000 0.12365 0.12607 -1.82003 D37 -0.06535 0.00121 0.00000 0.07915 0.07969 0.01435 D38 2.47369 0.00765 0.00000 0.10734 0.10832 2.58201 D39 2.04085 -0.00622 0.00000 0.03594 0.03694 2.07779 D40 -2.36158 -0.00862 0.00000 -0.00855 -0.00944 -2.37103 D41 0.17745 -0.00218 0.00000 0.01963 0.01919 0.19664 D42 -0.40135 -0.00004 0.00000 0.09176 0.09509 -0.30625 D43 1.47941 -0.00243 0.00000 0.04726 0.04871 1.52812 D44 -2.26474 0.00400 0.00000 0.07544 0.07734 -2.18740 D45 -1.61259 0.00368 0.00000 0.01270 0.01297 -1.59962 D46 2.99100 0.00769 0.00000 -0.02365 -0.02240 2.96860 D47 -0.55390 -0.00234 0.00000 -0.12659 -0.12718 -0.68107 D48 -2.14038 0.00379 0.00000 0.02476 0.02389 -2.11650 Item Value Threshold Converged? Maximum Force 0.028856 0.000450 NO RMS Force 0.006655 0.000300 NO Maximum Displacement 0.276339 0.001800 NO RMS Displacement 0.062344 0.001200 NO Predicted change in Energy=-2.342182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154166 -0.044192 -0.069451 2 6 0 0.216174 -0.229905 -0.078410 3 6 0 -0.779294 2.340215 0.043726 4 6 0 -1.652444 1.291156 0.030732 5 1 0 -1.810689 -0.770188 -0.572581 6 1 0 -2.667903 1.454427 -0.365667 7 1 0 -1.104677 3.367570 0.237853 8 1 0 0.707216 -1.200861 -0.004131 9 6 0 0.423380 1.916539 1.791256 10 1 0 1.231191 2.654191 1.666795 11 1 0 -0.339059 2.252234 2.516748 12 6 0 0.754410 0.576111 1.874432 13 1 0 1.797222 0.240101 1.832491 14 1 0 0.108612 -0.054625 2.501885 15 1 0 0.253775 2.259477 -0.334145 16 1 0 0.852992 0.664872 -0.172316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382895 0.000000 3 C 2.416347 2.758875 0.000000 4 C 1.428800 2.411902 1.364949 0.000000 5 H 1.100561 2.155060 3.334399 2.153641 0.000000 6 H 2.150581 3.352221 2.125809 1.102246 2.393020 7 H 3.425931 3.845321 1.094997 2.157417 4.275079 8 H 2.192463 1.090594 3.840732 3.432107 2.616956 9 C 3.129751 2.854086 2.163281 2.792775 4.218683 10 H 3.998218 3.520513 2.602881 3.584679 5.098452 11 H 3.553364 3.633750 2.513441 2.971351 4.565598 12 C 2.793943 2.180127 2.969141 3.115039 3.792114 13 H 3.522626 2.524314 3.774731 4.031284 4.452199 14 H 2.864697 2.588478 3.544882 3.319495 3.694332 15 H 2.712793 2.502766 1.102967 2.168975 3.673926 16 H 2.131205 1.102262 2.349002 2.590497 3.052017 6 7 8 9 10 6 H 0.000000 7 H 2.543232 0.000000 8 H 4.309605 4.920577 0.000000 9 C 3.797616 2.617920 3.608622 0.000000 10 H 4.557771 2.829675 4.234144 1.100991 0.000000 11 H 3.790557 2.650190 4.401521 1.104691 1.830212 12 C 4.183504 3.731867 2.586282 1.383201 2.142160 13 H 5.122873 4.554662 2.576366 2.167853 2.485091 14 H 4.267216 4.278941 2.819982 2.118858 3.048811 15 H 3.030726 1.844029 3.505490 2.159560 2.261615 16 H 3.613514 3.362333 1.878961 2.367879 2.735463 11 12 13 14 15 11 H 0.000000 12 C 2.101816 0.000000 13 H 3.013401 1.096412 0.000000 14 H 2.349943 1.099354 1.840205 0.000000 15 H 2.911889 2.821732 3.339823 3.663224 0.000000 16 H 3.342420 2.051043 2.256380 2.867600 1.711145 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 -1.247081 -0.802677 0.304281 2 6 0 -0.317305 -1.372543 -0.546113 3 6 0 -0.519300 1.376987 -0.442801 4 6 0 -1.313321 0.622974 0.372111 5 1 0 -2.174688 -1.343201 0.546385 6 1 0 -2.276514 1.042331 0.705794 7 1 0 -0.448559 2.465218 -0.343969 8 1 0 -0.076785 -2.435943 -0.573070 9 6 0 1.466909 0.747222 0.138711 10 1 0 2.069612 1.212895 -0.656323 11 1 0 1.484752 1.335463 1.073588 12 6 0 1.541065 -0.622986 0.312711 13 1 0 2.192891 -1.245128 -0.311934 14 1 0 1.417229 -0.998524 1.338487 15 1 0 -0.065088 0.978753 -1.365643 16 1 0 0.211358 -0.705720 -1.246715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6061775 3.6094317 2.3707595 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8647819807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.157234860600 A.U. after 14 cycles Convg = 0.7815D-08 -V/T = 1.0074 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 0.017031825 0.017554663 -0.035273899 2 6 -0.016627956 -0.001056285 0.021894497 3 6 0.004133961 0.012794131 0.015392834 4 6 0.006852100 -0.017281943 -0.039045169 5 1 -0.004163116 -0.009752800 0.020222503 6 1 -0.008793475 0.001328187 0.022272285 7 1 -0.003084888 0.001661331 -0.002327408 8 1 -0.001545534 -0.002826687 -0.006947080 9 6 0.013780150 -0.009348538 0.041632909 10 1 -0.003722825 0.001645698 -0.012178513 11 1 -0.008404773 0.004221772 -0.011472377 12 6 -0.002330052 0.016357787 0.023998561 13 1 0.000258629 -0.002361252 -0.009963256 14 1 -0.002815389 -0.006538428 -0.007090763 15 1 -0.001580329 0.005416648 -0.004794922 16 1 0.011011674 -0.011814282 -0.016320203 ------------------------------------------------------------------- Cartesian Forces: Max 0.041632909 RMS 0.014500411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013926455 RMS 0.004742192 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16586 -0.00410 0.00401 0.00831 0.00979 Eigenvalues --- 0.01035 0.01289 0.01407 0.01454 0.01777 Eigenvalues --- 0.01901 0.02046 0.02370 0.02901 0.03127 Eigenvalues --- 0.03297 0.03493 0.04013 0.04514 0.04933 Eigenvalues --- 0.05184 0.05467 0.05855 0.06186 0.06851 Eigenvalues --- 0.06925 0.12223 0.14331 0.21831 0.24511 Eigenvalues --- 0.28195 0.29780 0.30996 0.31331 0.32971 Eigenvalues --- 0.33549 0.35672 0.37740 0.40241 0.40866 Eigenvalues --- 0.41560 0.46411 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 0.57244 0.45191 0.25122 -0.24436 -0.21057 R7 D24 R1 A38 D3 1 -0.20852 -0.20427 -0.18920 0.14134 0.14045 RFO step: Lambda0=4.125851338D-05 Lambda=-3.69377466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.06181407 RMS(Int)= 0.00303416 Iteration 2 RMS(Cart)= 0.00303441 RMS(Int)= 0.00137863 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00137862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61329 -0.01112 0.00000 -0.03740 -0.03755 2.57574 R2 2.70004 -0.00281 0.00000 -0.03623 -0.03563 2.66441 R3 2.07976 -0.00033 0.00000 -0.00161 -0.00161 2.07815 R4 2.06092 0.00135 0.00000 0.00452 0.00452 2.06545 R5 4.11984 0.00061 0.00000 -0.02110 -0.01996 4.09989 R6 2.08297 0.00224 0.00000 -0.00381 -0.00354 2.07943 R7 2.57938 0.01030 0.00000 0.08533 0.08611 2.66549 R8 2.06924 0.00206 0.00000 -0.00022 -0.00022 2.06902 R9 4.08801 0.00063 0.00000 0.01786 0.01692 4.10493 R10 2.08431 -0.00047 0.00000 -0.00169 0.00040 2.08471 R11 2.08294 0.00029 0.00000 -0.00400 -0.00400 2.07894 R12 2.08057 -0.00025 0.00000 -0.00169 -0.00169 2.07888 R13 2.08756 -0.00045 0.00000 -0.00283 -0.00283 2.08473 R14 2.61387 -0.00561 0.00000 -0.01257 -0.01281 2.60106 R15 4.08098 0.00838 0.00000 0.07067 0.07009 4.15107 R16 4.47464 0.01393 0.00000 0.11282 0.11166 4.58630 R17 2.07192 0.00135 0.00000 0.00259 0.00259 2.07451 R18 2.07748 0.00136 0.00000 0.00263 0.00263 2.08011 R19 3.87591 0.00603 0.00000 0.14404 0.14389 4.01980 A1 2.06183 0.00530 0.00000 0.01331 0.01169 2.07352 A2 2.09390 0.00095 0.00000 0.01840 0.01347 2.10737 A3 2.02699 -0.00030 0.00000 0.03456 0.03010 2.05709 A4 2.17157 -0.00052 0.00000 -0.00692 -0.00747 2.16410 A5 1.76113 -0.00188 0.00000 -0.01946 -0.01952 1.74161 A6 2.05334 0.00256 0.00000 0.02116 0.02056 2.07390 A7 1.72843 0.00214 0.00000 0.01329 0.01370 1.74213 A8 2.05826 -0.00206 0.00000 -0.01461 -0.01606 2.04220 A9 2.13258 0.00247 0.00000 -0.00564 -0.00633 2.12624 A10 1.78524 -0.00407 0.00000 -0.00669 -0.00794 1.77730 A11 2.14080 0.00018 0.00000 -0.01078 -0.00963 2.13117 A12 1.77801 0.00075 0.00000 0.00637 0.00754 1.78555 A13 1.99077 -0.00282 0.00000 0.01133 0.01062 2.00139 A14 2.08965 0.00115 0.00000 0.01911 0.01929 2.10893 A15 2.02028 0.00086 0.00000 0.03974 0.03557 2.05586 A16 2.07020 0.00370 0.00000 0.00202 -0.00288 2.06733 A17 1.75725 -0.00445 0.00000 -0.01504 -0.01477 1.74248 A18 1.65821 -0.00525 0.00000 -0.05690 -0.05473 1.60347 A19 1.95133 0.00058 0.00000 -0.01831 -0.01987 1.93147 A20 1.08661 0.00268 0.00000 0.01036 0.01117 1.09778 A21 1.95739 0.00055 0.00000 0.01969 0.01766 1.97505 A22 2.07199 0.00356 0.00000 0.01710 0.01548 2.08747 A23 1.41008 -0.00506 0.00000 -0.05365 -0.05162 1.35846 A24 1.69844 -0.00059 0.00000 -0.07864 -0.07871 1.61973 A25 2.00443 0.00200 0.00000 0.02670 0.02633 2.03076 A26 2.14586 -0.00676 0.00000 -0.08231 -0.08247 2.06339 A27 2.55072 -0.00249 0.00000 0.01983 0.01695 2.56767 A28 1.80479 0.00329 0.00000 0.04167 0.04013 1.84493 A29 0.76995 0.00521 0.00000 0.02875 0.02968 0.79963 A30 1.81866 0.00379 0.00000 0.02062 0.01848 1.83714 A31 1.65815 -0.00405 0.00000 -0.05575 -0.05566 1.60250 A32 1.72551 -0.00533 0.00000 -0.00487 -0.00332 1.72219 A33 2.12035 0.00191 0.00000 0.00953 0.00952 2.12987 A34 2.03726 0.00160 0.00000 0.01172 0.01181 2.04906 A35 1.98747 -0.00075 0.00000 -0.00042 -0.00113 1.98633 A36 1.50011 -0.00534 0.00000 -0.02332 -0.02223 1.47789 A37 2.24288 -0.00448 0.00000 -0.01265 -0.01317 2.22971 A38 1.82723 -0.00607 0.00000 -0.05356 -0.05426 1.77297 D1 2.97835 -0.00190 0.00000 -0.01259 -0.01282 2.96553 D2 1.07565 -0.00294 0.00000 -0.01129 -0.01193 1.06372 D3 -0.16904 -0.00493 0.00000 -0.09163 -0.09259 -0.26163 D4 -0.64746 0.01143 0.00000 0.14600 0.14619 -0.50128 D5 -2.55016 0.01038 0.00000 0.14730 0.14707 -2.40309 D6 2.48833 0.00840 0.00000 0.06696 0.06641 2.55474 D7 0.05938 0.00027 0.00000 0.01510 0.01429 0.07367 D8 2.72269 0.01363 0.00000 0.14740 0.14952 2.87220 D9 -2.61634 -0.01282 0.00000 -0.13330 -0.13574 -2.75208 D10 0.04697 0.00054 0.00000 -0.00100 -0.00051 0.04646 D11 -1.12166 0.00171 0.00000 -0.08674 -0.08730 -1.20897 D12 2.99271 0.00010 0.00000 -0.08225 -0.08213 2.91059 D13 0.98313 0.00264 0.00000 -0.06910 -0.06952 0.91361 D14 2.93020 0.00214 0.00000 -0.07733 -0.07734 2.85285 D15 0.76139 0.00053 0.00000 -0.07285 -0.07217 0.68922 D16 -1.24819 0.00307 0.00000 -0.05970 -0.05956 -1.30776 D17 1.11932 -0.00003 0.00000 0.05752 0.05813 1.17745 D18 -2.02768 -0.00286 0.00000 -0.01626 -0.01608 -2.04377 D19 -3.01204 0.00273 0.00000 0.02370 0.02439 -2.98766 D20 0.62135 -0.01022 0.00000 -0.12269 -0.12216 0.49919 D21 -1.04508 0.00178 0.00000 0.02388 0.02481 -1.02027 D22 2.58831 -0.01116 0.00000 -0.12251 -0.12174 2.46657 D23 0.35042 0.00401 0.00000 0.05147 0.05157 0.40199 D24 -2.29937 -0.00893 0.00000 -0.09491 -0.09498 -2.39435 D25 2.95651 -0.00249 0.00000 -0.12637 -0.12591 2.83060 D26 -1.34251 -0.00400 0.00000 -0.12262 -0.12220 -1.46472 D27 0.73961 -0.00423 0.00000 -0.12743 -0.12485 0.61475 D28 1.33855 -0.00456 0.00000 -0.04608 -0.04577 1.29278 D29 -1.10876 -0.00117 0.00000 -0.13275 -0.13311 -1.24187 D30 0.87540 -0.00267 0.00000 -0.12899 -0.12940 0.74600 D31 2.95752 -0.00290 0.00000 -0.13381 -0.13205 2.82547 D32 -2.72673 -0.00324 0.00000 -0.05245 -0.05296 -2.77969 D33 0.21397 -0.00036 0.00000 0.10209 0.10166 0.31564 D34 2.04835 -0.00194 0.00000 0.05106 0.04910 2.09744 D35 -1.66718 0.00302 0.00000 0.09034 0.08890 -1.57828 D36 -1.82003 0.00260 0.00000 0.12493 0.12668 -1.69334 D37 0.01435 0.00102 0.00000 0.07390 0.07412 0.08846 D38 2.58201 0.00599 0.00000 0.11318 0.11392 2.69593 D39 2.07779 -0.00538 0.00000 0.03563 0.03643 2.11422 D40 -2.37103 -0.00696 0.00000 -0.01539 -0.01614 -2.38716 D41 0.19664 -0.00199 0.00000 0.02388 0.02367 0.22030 D42 -0.30625 -0.00075 0.00000 0.08860 0.09157 -0.21469 D43 1.52812 -0.00233 0.00000 0.03757 0.03900 1.56712 D44 -2.18740 0.00263 0.00000 0.07685 0.07880 -2.10860 D45 -1.59962 0.00111 0.00000 -0.00490 -0.00447 -1.60409 D46 2.96860 0.00570 0.00000 -0.02876 -0.02817 2.94043 D47 -0.68107 -0.00165 0.00000 -0.16167 -0.16178 -0.84285 D48 -2.11650 0.00144 0.00000 -0.00453 -0.00432 -2.12082 Item Value Threshold Converged? Maximum Force 0.013926 0.000450 NO RMS Force 0.004742 0.000300 NO Maximum Displacement 0.256938 0.001800 NO RMS Displacement 0.062074 0.001200 NO Predicted change in Energy=-2.105720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104450 -0.047936 -0.109721 2 6 0 0.247992 -0.216212 -0.089411 3 6 0 -0.774321 2.376538 0.060741 4 6 0 -1.628733 1.255371 0.010532 5 1 0 -1.762442 -0.831432 -0.512880 6 1 0 -2.682754 1.411543 -0.263208 7 1 0 -1.149278 3.378141 0.295183 8 1 0 0.741789 -1.188577 -0.016637 9 6 0 0.452894 1.923986 1.795024 10 1 0 1.293166 2.610839 1.615061 11 1 0 -0.304377 2.335796 2.483490 12 6 0 0.687951 0.570702 1.883968 13 1 0 1.703089 0.153379 1.862313 14 1 0 -0.027353 -0.030576 2.465730 15 1 0 0.249345 2.352485 -0.349792 16 1 0 0.894224 0.663073 -0.231176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363022 0.000000 3 C 2.452777 2.791062 0.000000 4 C 1.409944 2.386974 1.410516 0.000000 5 H 1.099707 2.144684 3.405362 2.155594 0.000000 6 H 2.155152 3.356943 2.162932 1.100129 2.437262 7 H 3.450211 3.875519 1.094881 2.194779 4.330062 8 H 2.172170 1.092989 3.874871 3.404848 2.577786 9 C 3.153070 2.858938 2.172233 2.822167 4.222139 10 H 3.973980 3.462634 2.597174 3.598513 5.070907 11 H 3.612068 3.665743 2.468243 3.006120 4.597338 12 C 2.751401 2.169567 2.953547 3.057051 3.703415 13 H 3.436818 2.462342 3.784925 3.967936 4.315240 14 H 2.791664 2.576630 3.483695 3.200949 3.538929 15 H 2.766300 2.581860 1.103181 2.204692 3.769775 16 H 2.124849 1.100389 2.409403 2.602797 3.061173 6 7 8 9 10 6 H 0.000000 7 H 2.555554 0.000000 8 H 4.306845 4.952603 0.000000 9 C 3.785657 2.632687 3.612980 0.000000 10 H 4.557866 2.880341 4.171573 1.100096 0.000000 11 H 3.749036 2.566910 4.445930 1.103191 1.839010 12 C 4.083997 3.712326 2.590417 1.376424 2.144937 13 H 5.033530 4.581592 2.501078 2.168540 2.503654 14 H 4.071604 4.193965 2.845117 2.121508 3.073187 15 H 3.080596 1.850435 3.590628 2.196651 2.239856 16 H 3.654587 3.438684 1.870260 2.426965 2.713215 11 12 13 14 15 11 H 0.000000 12 C 2.111799 0.000000 13 H 3.029640 1.097785 0.000000 14 H 2.382598 1.100746 1.841842 0.000000 15 H 2.886931 2.890814 3.441343 3.699014 0.000000 16 H 3.406472 2.127184 2.301465 2.933216 1.812195 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 -1.300948 -0.723048 0.263973 2 6 0 -0.413381 -1.340105 -0.566265 3 6 0 -0.393587 1.447548 -0.429801 4 6 0 -1.266658 0.682384 0.371340 5 1 0 -2.209909 -1.242221 0.601027 6 1 0 -2.133147 1.183224 0.828110 7 1 0 -0.248915 2.520126 -0.264237 8 1 0 -0.255921 -2.421237 -0.597653 9 6 0 1.543406 0.629541 0.115652 10 1 0 2.144504 0.987811 -0.733191 11 1 0 1.610531 1.283509 1.001570 12 6 0 1.448794 -0.721803 0.359495 13 1 0 2.021313 -1.459185 -0.218105 14 1 0 1.233328 -1.036402 1.392086 15 1 0 0.004064 1.071726 -1.387736 16 1 0 0.128398 -0.734450 -1.308230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387024 3.6436484 2.3818665 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7873985408 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.140991924280 A.U. after 15 cycles Convg = 0.2696D-08 -V/T = 1.0066 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 -0.005042947 0.012352928 -0.027497792 2 6 0.011268435 -0.005042457 0.017155197 3 6 -0.019838195 -0.030636898 0.010760460 4 6 0.024573203 0.035457275 -0.029043140 5 1 -0.003640948 -0.006616616 0.016332872 6 1 -0.004252010 0.000538417 0.017581458 7 1 -0.003340249 -0.000905568 -0.001812802 8 1 -0.001119631 -0.002428325 -0.005804747 9 6 0.006791315 -0.003014582 0.030333907 10 1 -0.002861064 0.000968908 -0.008923136 11 1 -0.006209127 0.003503352 -0.009040673 12 6 0.000081626 0.006302727 0.020440258 13 1 0.000222098 -0.000903851 -0.008116142 14 1 -0.001728500 -0.004414545 -0.005731588 15 1 -0.004103406 0.002179497 -0.003860013 16 1 0.009199402 -0.007340262 -0.012774117 ------------------------------------------------------------------- Cartesian Forces: Max 0.035457275 RMS 0.013193439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035861016 RMS 0.005141766 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16500 -0.00462 0.00390 0.00794 0.00938 Eigenvalues --- 0.01030 0.01145 0.01311 0.01463 0.01752 Eigenvalues --- 0.01895 0.02030 0.02329 0.02883 0.03082 Eigenvalues --- 0.03279 0.03427 0.04041 0.04261 0.04783 Eigenvalues --- 0.05096 0.05387 0.05834 0.05844 0.06779 Eigenvalues --- 0.06829 0.12334 0.14180 0.21660 0.26519 Eigenvalues --- 0.28065 0.30509 0.30975 0.31266 0.33253 Eigenvalues --- 0.33683 0.35685 0.37740 0.40232 0.40910 Eigenvalues --- 0.41597 0.46381 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 0.57198 0.45102 0.25040 -0.24053 -0.21305 R14 R7 R1 A38 D3 1 -0.21090 -0.20468 -0.18776 0.13486 0.13346 RFO step: Lambda0=4.056553725D-04 Lambda=-3.36089891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.05268192 RMS(Int)= 0.00247277 Iteration 2 RMS(Cart)= 0.00213054 RMS(Int)= 0.00113486 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00113486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57574 0.01060 0.00000 0.07365 0.07415 2.64989 R2 2.66441 0.00568 0.00000 0.00298 0.00368 2.66809 R3 2.07815 0.00090 0.00000 -0.00376 -0.00376 2.07439 R4 2.06545 0.00127 0.00000 -0.00069 -0.00069 2.06476 R5 4.09989 -0.00095 0.00000 -0.05003 -0.04973 4.05015 R6 2.07943 -0.00199 0.00000 0.00275 0.00385 2.08329 R7 2.66549 -0.03586 0.00000 -0.09012 -0.08994 2.57555 R8 2.06902 -0.00007 0.00000 0.00348 0.00348 2.07250 R9 4.10493 0.00144 0.00000 -0.01542 -0.01545 4.08947 R10 2.08471 0.00017 0.00000 -0.00596 -0.00529 2.07942 R11 2.07894 -0.00022 0.00000 -0.00015 -0.00015 2.07879 R12 2.07888 -0.00012 0.00000 -0.00189 -0.00189 2.07699 R13 2.08473 -0.00007 0.00000 -0.00380 -0.00380 2.08093 R14 2.60106 -0.00068 0.00000 0.01060 0.00996 2.61102 R15 4.15107 0.00479 0.00000 0.07516 0.07496 4.22603 R16 4.58630 0.00916 0.00000 0.10689 0.10554 4.69183 R17 2.07451 0.00071 0.00000 0.00048 0.00048 2.07500 R18 2.08011 0.00051 0.00000 0.00014 0.00014 2.08025 R19 4.01980 0.00665 0.00000 0.14099 0.14110 4.16090 A1 2.07352 -0.00006 0.00000 0.01354 0.01323 2.08674 A2 2.10737 0.00222 0.00000 -0.00350 -0.00719 2.10018 A3 2.05709 0.00049 0.00000 0.02593 0.02275 2.07984 A4 2.16410 0.00355 0.00000 -0.00275 -0.00324 2.16086 A5 1.74161 -0.00376 0.00000 -0.04420 -0.04401 1.69760 A6 2.07390 -0.00384 0.00000 -0.00302 -0.00244 2.07146 A7 1.74213 0.00130 0.00000 0.02431 0.02397 1.76610 A8 2.04220 0.00011 0.00000 0.00046 -0.00206 2.04014 A9 2.12624 -0.00270 0.00000 -0.01860 -0.01893 2.10731 A10 1.77730 0.00258 0.00000 0.01791 0.01811 1.79541 A11 2.13117 0.00174 0.00000 -0.00715 -0.00757 2.12361 A12 1.78555 -0.00117 0.00000 -0.00665 -0.00662 1.77893 A13 2.00139 0.00036 0.00000 0.01350 0.01258 2.01397 A14 2.10893 0.00491 0.00000 0.00716 0.00579 2.11472 A15 2.05586 -0.00077 0.00000 0.01341 0.00921 2.06507 A16 2.06733 -0.00084 0.00000 0.02339 0.01945 2.08678 A17 1.74248 -0.00202 0.00000 -0.01078 -0.01040 1.73208 A18 1.60347 -0.00495 0.00000 -0.05469 -0.05258 1.55090 A19 1.93147 0.00048 0.00000 -0.01346 -0.01493 1.91654 A20 1.09778 0.00236 0.00000 0.02249 0.02324 1.12102 A21 1.97505 0.00057 0.00000 0.01972 0.01844 1.99349 A22 2.08747 0.00131 0.00000 0.00074 -0.00043 2.08704 A23 1.35846 -0.00172 0.00000 -0.03077 -0.02943 1.32903 A24 1.61973 -0.00234 0.00000 -0.08843 -0.08821 1.53152 A25 2.03076 0.00200 0.00000 0.02967 0.02880 2.05956 A26 2.06339 -0.00535 0.00000 -0.07396 -0.07291 1.99049 A27 2.56767 -0.00107 0.00000 0.02419 0.02089 2.58856 A28 1.84493 0.00091 0.00000 0.01994 0.01856 1.86348 A29 0.79963 0.00181 0.00000 0.01551 0.01751 0.81714 A30 1.83714 -0.00007 0.00000 0.00350 0.00176 1.83890 A31 1.60250 -0.00380 0.00000 -0.04142 -0.04136 1.56114 A32 1.72219 -0.00103 0.00000 0.00859 0.00999 1.73218 A33 2.12987 0.00362 0.00000 0.00293 0.00288 2.13275 A34 2.04906 -0.00058 0.00000 0.00312 0.00301 2.05208 A35 1.98633 -0.00059 0.00000 0.00893 0.00879 1.99513 A36 1.47789 -0.00365 0.00000 -0.02426 -0.02307 1.45481 A37 2.22971 -0.00154 0.00000 0.00229 0.00156 2.23127 A38 1.77297 -0.00510 0.00000 -0.07573 -0.07546 1.69751 D1 2.96553 -0.00069 0.00000 -0.00087 -0.00102 2.96451 D2 1.06372 -0.00092 0.00000 0.00340 0.00340 1.06713 D3 -0.26163 -0.00325 0.00000 -0.07682 -0.07743 -0.33906 D4 -0.50128 0.00866 0.00000 0.12945 0.12890 -0.37238 D5 -2.40309 0.00843 0.00000 0.13373 0.13332 -2.26976 D6 2.55474 0.00610 0.00000 0.05350 0.05249 2.60723 D7 0.07367 -0.00043 0.00000 -0.00391 -0.00352 0.07014 D8 2.87220 0.01005 0.00000 0.14335 0.14377 3.01598 D9 -2.75208 -0.00984 0.00000 -0.12505 -0.12636 -2.87844 D10 0.04646 0.00064 0.00000 0.02221 0.02094 0.06740 D11 -1.20897 0.00647 0.00000 -0.04535 -0.04557 -1.25453 D12 2.91059 0.00398 0.00000 -0.03473 -0.03504 2.87555 D13 0.91361 0.00538 0.00000 -0.03716 -0.03744 0.87617 D14 2.85285 0.00352 0.00000 -0.03545 -0.03476 2.81809 D15 0.68922 0.00103 0.00000 -0.02483 -0.02423 0.66499 D16 -1.30776 0.00243 0.00000 -0.02727 -0.02663 -1.33439 D17 1.17745 -0.00117 0.00000 0.02803 0.02722 1.20467 D18 -2.04377 -0.00337 0.00000 -0.04278 -0.04398 -2.08775 D19 -2.98766 0.00217 0.00000 0.02738 0.02783 -2.95983 D20 0.49919 -0.00840 0.00000 -0.11888 -0.11927 0.37992 D21 -1.02027 0.00132 0.00000 0.02348 0.02371 -0.99656 D22 2.46657 -0.00925 0.00000 -0.12278 -0.12338 2.34319 D23 0.40199 0.00514 0.00000 0.08682 0.08714 0.48913 D24 -2.39435 -0.00543 0.00000 -0.05944 -0.05996 -2.45431 D25 2.83060 0.00130 0.00000 -0.08152 -0.08153 2.74907 D26 -1.46472 0.00064 0.00000 -0.07375 -0.07345 -1.53817 D27 0.61475 0.00073 0.00000 -0.06915 -0.06775 0.54701 D28 1.29278 0.00248 0.00000 0.00938 0.00853 1.30131 D29 -1.24187 -0.00108 0.00000 -0.09727 -0.09764 -1.33951 D30 0.74600 -0.00174 0.00000 -0.08951 -0.08956 0.65643 D31 2.82547 -0.00166 0.00000 -0.08491 -0.08386 2.74161 D32 -2.77969 0.00009 0.00000 -0.00638 -0.00758 -2.78727 D33 0.31564 0.00232 0.00000 0.09575 0.09568 0.41132 D34 2.09744 -0.00098 0.00000 0.04763 0.04653 2.14397 D35 -1.57828 0.00389 0.00000 0.08162 0.08095 -1.49733 D36 -1.69334 0.00374 0.00000 0.12049 0.12156 -1.57178 D37 0.08846 0.00044 0.00000 0.07237 0.07241 0.16087 D38 2.69593 0.00531 0.00000 0.10636 0.10683 2.80276 D39 2.11422 -0.00244 0.00000 0.03570 0.03630 2.15052 D40 -2.38716 -0.00574 0.00000 -0.01241 -0.01285 -2.40002 D41 0.22030 -0.00087 0.00000 0.02158 0.02156 0.24187 D42 -0.21469 0.00252 0.00000 0.09543 0.09696 -0.11773 D43 1.56712 -0.00078 0.00000 0.04731 0.04780 1.61492 D44 -2.10860 0.00409 0.00000 0.08130 0.08222 -2.02638 D45 -1.60409 0.00332 0.00000 0.01501 0.01454 -1.58954 D46 2.94043 0.00448 0.00000 -0.01722 -0.01633 2.92411 D47 -0.84285 -0.00242 0.00000 -0.14362 -0.14464 -0.98749 D48 -2.12082 0.00518 0.00000 0.03743 0.03652 -2.08429 Item Value Threshold Converged? Maximum Force 0.035861 0.000450 NO RMS Force 0.005142 0.000300 NO Maximum Displacement 0.197874 0.001800 NO RMS Displacement 0.053099 0.001200 NO Predicted change in Energy=-1.825979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071435 -0.019157 -0.130720 2 6 0 0.317597 -0.206930 -0.089851 3 6 0 -0.787170 2.372274 0.076418 4 6 0 -1.602341 1.282965 -0.003986 5 1 0 -1.732735 -0.838690 -0.440617 6 1 0 -2.682354 1.423518 -0.158649 7 1 0 -1.191189 3.356301 0.343352 8 1 0 0.796889 -1.186359 -0.020422 9 6 0 0.455105 1.919245 1.789501 10 1 0 1.314479 2.564862 1.560009 11 1 0 -0.302872 2.388855 2.435673 12 6 0 0.635734 0.553008 1.888735 13 1 0 1.632989 0.093494 1.893392 14 1 0 -0.132063 -0.024847 2.425742 15 1 0 0.211794 2.381682 -0.384913 16 1 0 0.974313 0.656900 -0.284448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402263 0.000000 3 C 2.417158 2.810774 0.000000 4 C 1.411894 2.431733 1.362924 0.000000 5 H 1.097719 2.173941 3.386990 2.170039 0.000000 6 H 2.162672 3.415085 2.132397 1.100047 2.469588 7 H 3.410689 3.893676 1.096720 2.142057 4.301839 8 H 2.205712 1.092622 3.896472 3.442984 2.587748 9 C 3.126495 2.841037 2.164055 2.802593 4.167286 10 H 3.902346 3.376187 2.579740 3.549250 4.987202 11 H 3.602164 3.674419 2.408506 2.977171 4.553526 12 C 2.705549 2.143250 2.935791 3.020630 3.601714 13 H 3.379886 2.398701 3.788324 3.934748 4.200555 14 H 2.723591 2.561944 3.419748 3.126606 3.382382 15 H 2.734104 2.607522 1.100384 2.154848 3.762326 16 H 2.160040 1.102427 2.485066 2.666414 3.096658 6 7 8 9 10 6 H 0.000000 7 H 2.492233 0.000000 8 H 4.351517 4.971976 0.000000 9 C 3.726215 2.620450 3.610736 0.000000 10 H 4.497902 2.895687 4.103330 1.099096 0.000000 11 H 3.650249 2.470398 4.474822 1.101181 1.847590 12 C 3.994906 3.685689 2.587711 1.381693 2.148560 13 H 4.960043 4.585250 2.449443 2.175217 2.514011 14 H 3.909069 4.109775 2.862828 2.128159 3.090076 15 H 3.057020 1.857045 3.634022 2.236320 2.243254 16 H 3.738281 3.517144 1.870506 2.482812 2.675454 11 12 13 14 15 11 H 0.000000 12 C 2.133179 0.000000 13 H 3.051279 1.098041 0.000000 14 H 2.419758 1.100821 1.847379 0.000000 15 H 2.867166 2.948431 3.527928 3.716101 0.000000 16 H 3.468418 2.201852 2.343985 3.005657 1.888493 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 -1.248251 -0.773316 0.254496 2 6 0 -0.300772 -1.385499 -0.578485 3 6 0 -0.478312 1.415370 -0.423369 4 6 0 -1.289289 0.635051 0.345384 5 1 0 -2.067266 -1.361489 0.688379 6 1 0 -2.113659 1.097896 0.907784 7 1 0 -0.390490 2.491698 -0.232055 8 1 0 -0.098845 -2.459290 -0.583074 9 6 0 1.500789 0.706867 0.090749 10 1 0 2.043851 1.032963 -0.807446 11 1 0 1.521245 1.432062 0.919166 12 6 0 1.449607 -0.637323 0.406361 13 1 0 2.054198 -1.385934 -0.122549 14 1 0 1.198448 -0.908072 1.443385 15 1 0 -0.117222 1.079996 -1.407230 16 1 0 0.167104 -0.786729 -1.377179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4824024 3.7267654 2.4173054 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9995551827 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.128938137300 A.U. after 14 cycles Convg = 0.5832D-08 -V/T = 1.0060 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 0.030738572 0.003884875 -0.020580844 2 6 -0.031092966 0.008874116 0.013240059 3 6 0.009466315 0.013203389 0.008282302 4 6 -0.003222166 -0.017295622 -0.023234637 5 1 -0.001690176 -0.003580625 0.012506011 6 1 -0.003406408 -0.001727578 0.013155457 7 1 -0.000497447 0.001627458 -0.001705490 8 1 -0.003145697 -0.001893486 -0.004474024 9 6 0.005331783 -0.007459585 0.022348690 10 1 -0.002097541 0.000928242 -0.005833798 11 1 -0.004020740 0.001944201 -0.005928886 12 6 -0.001472398 0.008222771 0.013525586 13 1 0.000692183 0.000233473 -0.005450797 14 1 -0.000451789 -0.003259759 -0.003829668 15 1 0.000075359 0.003146314 -0.002546568 16 1 0.004793116 -0.006848183 -0.009473394 ------------------------------------------------------------------- Cartesian Forces: Max 0.031092966 RMS 0.010555100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027568247 RMS 0.004103426 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16377 -0.00867 0.00378 0.00842 0.00915 Eigenvalues --- 0.01027 0.01177 0.01316 0.01454 0.01730 Eigenvalues --- 0.01906 0.02004 0.02304 0.02859 0.02992 Eigenvalues --- 0.03257 0.03363 0.03816 0.04046 0.04725 Eigenvalues --- 0.05046 0.05220 0.05517 0.05817 0.06681 Eigenvalues --- 0.06804 0.12323 0.14138 0.21544 0.27729 Eigenvalues --- 0.28138 0.30897 0.31059 0.31649 0.33096 Eigenvalues --- 0.35434 0.37131 0.37754 0.40222 0.41138 Eigenvalues --- 0.41801 0.46254 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 0.57158 0.45071 0.25343 -0.24137 -0.21504 R14 R7 R1 D3 A38 1 -0.20974 -0.20869 -0.18064 0.13367 0.13070 RFO step: Lambda0=8.974008982D-05 Lambda=-2.42374826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.05599173 RMS(Int)= 0.00274342 Iteration 2 RMS(Cart)= 0.00255334 RMS(Int)= 0.00128635 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00128634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64989 -0.02757 0.00000 -0.09737 -0.09706 2.55283 R2 2.66809 -0.00393 0.00000 -0.01148 -0.01078 2.65731 R3 2.07439 0.00016 0.00000 0.00298 0.00298 2.07736 R4 2.06476 0.00003 0.00000 0.00682 0.00682 2.07158 R5 4.05015 0.00071 0.00000 -0.05241 -0.05108 3.99908 R6 2.08329 0.00091 0.00000 0.00006 0.00117 2.08445 R7 2.57555 0.01488 0.00000 0.05567 0.05607 2.63162 R8 2.07250 0.00123 0.00000 0.00091 0.00091 2.07341 R9 4.08947 -0.00115 0.00000 -0.00333 -0.00431 4.08517 R10 2.07942 -0.00132 0.00000 0.00573 0.00742 2.08684 R11 2.07879 0.00127 0.00000 -0.00123 -0.00123 2.07756 R12 2.07699 0.00012 0.00000 0.00010 0.00010 2.07709 R13 2.08093 0.00012 0.00000 -0.00163 -0.00163 2.07930 R14 2.61102 -0.00498 0.00000 -0.00281 -0.00297 2.60805 R15 4.22603 0.00543 0.00000 0.09744 0.09745 4.32348 R16 4.69183 0.00618 0.00000 0.09986 0.09871 4.79055 R17 2.07500 0.00051 0.00000 0.00224 0.00224 2.07724 R18 2.08025 0.00016 0.00000 -0.00063 -0.00063 2.07962 R19 4.16090 0.00349 0.00000 0.14979 0.14865 4.30955 A1 2.08674 0.00466 0.00000 0.00696 0.00603 2.09277 A2 2.10018 -0.00152 0.00000 0.00629 0.00155 2.10173 A3 2.07984 -0.00192 0.00000 0.01273 0.00809 2.08794 A4 2.16086 -0.00338 0.00000 -0.02817 -0.02908 2.13178 A5 1.69760 0.00135 0.00000 -0.00449 -0.00525 1.69234 A6 2.07146 0.00480 0.00000 0.03742 0.03543 2.10689 A7 1.76610 0.00071 0.00000 0.01602 0.01644 1.78254 A8 2.04014 -0.00181 0.00000 -0.02472 -0.02754 2.01260 A9 2.10731 0.00315 0.00000 0.00015 -0.00023 2.10708 A10 1.79541 -0.00436 0.00000 -0.01670 -0.01750 1.77791 A11 2.12361 -0.00026 0.00000 0.00110 0.00169 2.12530 A12 1.77893 0.00038 0.00000 0.00360 0.00359 1.78252 A13 2.01397 -0.00283 0.00000 -0.01142 -0.01208 2.00189 A14 2.11472 -0.00180 0.00000 0.00519 0.00459 2.11931 A15 2.06507 -0.00018 0.00000 0.00106 -0.00350 2.06157 A16 2.08678 0.00308 0.00000 0.01897 0.01455 2.10133 A17 1.73208 -0.00268 0.00000 -0.02090 -0.02151 1.71057 A18 1.55090 -0.00118 0.00000 -0.03333 -0.03198 1.51892 A19 1.91654 -0.00042 0.00000 -0.01133 -0.01152 1.90502 A20 1.12102 -0.00100 0.00000 0.00711 0.00759 1.12861 A21 1.99349 -0.00014 0.00000 0.01780 0.01660 2.01009 A22 2.08704 0.00172 0.00000 -0.00094 -0.00239 2.08465 A23 1.32903 -0.00296 0.00000 -0.04935 -0.04731 1.28172 A24 1.53152 0.00037 0.00000 -0.07879 -0.07900 1.45252 A25 2.05956 0.00070 0.00000 0.02069 0.02087 2.08042 A26 1.99049 -0.00267 0.00000 -0.06342 -0.06375 1.92674 A27 2.58856 -0.00239 0.00000 0.01073 0.00826 2.59682 A28 1.86348 0.00143 0.00000 0.03724 0.03631 1.89979 A29 0.81714 0.00148 0.00000 0.02519 0.02578 0.84292 A30 1.83890 0.00147 0.00000 -0.00581 -0.00755 1.83134 A31 1.56114 -0.00035 0.00000 -0.01921 -0.01933 1.54181 A32 1.73218 -0.00375 0.00000 0.00139 0.00281 1.73499 A33 2.13275 -0.00090 0.00000 -0.01236 -0.01252 2.12023 A34 2.05208 0.00218 0.00000 0.01424 0.01439 2.06647 A35 1.99513 -0.00022 0.00000 0.00916 0.00903 2.00416 A36 1.45481 -0.00210 0.00000 -0.00934 -0.00886 1.44595 A37 2.23127 -0.00324 0.00000 -0.00936 -0.00991 2.22137 A38 1.69751 -0.00341 0.00000 -0.08385 -0.08294 1.61457 D1 2.96451 0.00012 0.00000 0.01394 0.01414 2.97866 D2 1.06713 -0.00057 0.00000 0.00736 0.00782 1.07494 D3 -0.33906 -0.00296 0.00000 -0.10396 -0.10526 -0.44432 D4 -0.37238 0.00708 0.00000 0.16811 0.16783 -0.20454 D5 -2.26976 0.00639 0.00000 0.16153 0.16151 -2.10826 D6 2.60723 0.00399 0.00000 0.05022 0.04843 2.65566 D7 0.07014 0.00029 0.00000 0.00798 0.00715 0.07729 D8 3.01598 0.00704 0.00000 0.15697 0.15569 -3.11152 D9 -2.87844 -0.00662 0.00000 -0.14367 -0.14459 -3.02302 D10 0.06740 0.00013 0.00000 0.00531 0.00395 0.07135 D11 -1.25453 -0.00177 0.00000 -0.07470 -0.07532 -1.32986 D12 2.87555 -0.00095 0.00000 -0.05454 -0.05509 2.82046 D13 0.87617 -0.00043 0.00000 -0.06057 -0.06108 0.81509 D14 2.81809 0.00115 0.00000 -0.04809 -0.04752 2.77057 D15 0.66499 0.00197 0.00000 -0.02792 -0.02728 0.63771 D16 -1.33439 0.00249 0.00000 -0.03395 -0.03328 -1.36767 D17 1.20467 0.00187 0.00000 0.06740 0.06959 1.27426 D18 -2.08775 -0.00120 0.00000 -0.04320 -0.04271 -2.13046 D19 -2.95983 0.00099 0.00000 0.03032 0.03090 -2.92893 D20 0.37992 -0.00548 0.00000 -0.11849 -0.11897 0.26094 D21 -0.99656 -0.00020 0.00000 0.02261 0.02250 -0.97406 D22 2.34319 -0.00667 0.00000 -0.12620 -0.12737 2.21582 D23 0.48913 0.00126 0.00000 0.07205 0.07200 0.56113 D24 -2.45431 -0.00522 0.00000 -0.07676 -0.07787 -2.53218 D25 2.74907 -0.00257 0.00000 -0.10462 -0.10425 2.64483 D26 -1.53817 -0.00305 0.00000 -0.09330 -0.09291 -1.63108 D27 0.54701 -0.00285 0.00000 -0.08645 -0.08474 0.46227 D28 1.30131 -0.00412 0.00000 -0.02755 -0.02751 1.27381 D29 -1.33951 -0.00076 0.00000 -0.10999 -0.11031 -1.44982 D30 0.65643 -0.00124 0.00000 -0.09866 -0.09897 0.55746 D31 2.74161 -0.00104 0.00000 -0.09182 -0.09080 2.65081 D32 -2.78727 -0.00232 0.00000 -0.03292 -0.03357 -2.82084 D33 0.41132 -0.00250 0.00000 0.06852 0.06805 0.47937 D34 2.14397 -0.00227 0.00000 0.03599 0.03463 2.17860 D35 -1.49733 0.00009 0.00000 0.06383 0.06274 -1.43459 D36 -1.57178 0.00025 0.00000 0.10543 0.10635 -1.46543 D37 0.16087 0.00048 0.00000 0.07291 0.07292 0.23379 D38 2.80276 0.00285 0.00000 0.10074 0.10104 2.90380 D39 2.15052 -0.00388 0.00000 0.03045 0.03122 2.18173 D40 -2.40002 -0.00365 0.00000 -0.00208 -0.00221 -2.40223 D41 0.24187 -0.00128 0.00000 0.02576 0.02591 0.26778 D42 -0.11773 -0.00205 0.00000 0.06725 0.06929 -0.04844 D43 1.61492 -0.00182 0.00000 0.03472 0.03587 1.65079 D44 -2.02638 0.00054 0.00000 0.06256 0.06399 -1.96240 D45 -1.58954 0.00022 0.00000 -0.00448 -0.00442 -1.59397 D46 2.92411 0.00327 0.00000 -0.01955 -0.01878 2.90533 D47 -0.98749 -0.00009 0.00000 -0.13796 -0.13757 -1.12506 D48 -2.08429 -0.00085 0.00000 -0.00576 -0.00513 -2.08943 Item Value Threshold Converged? Maximum Force 0.027568 0.000450 NO RMS Force 0.004103 0.000300 NO Maximum Displacement 0.213233 0.001800 NO RMS Displacement 0.056452 0.001200 NO Predicted change in Energy=-1.462846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011708 -0.015309 -0.155755 2 6 0 0.328096 -0.173647 -0.086616 3 6 0 -0.774896 2.402297 0.084950 4 6 0 -1.573833 1.266992 -0.025055 5 1 0 -1.664660 -0.877467 -0.352689 6 1 0 -2.668955 1.358401 -0.057087 7 1 0 -1.207499 3.365486 0.383230 8 1 0 0.796407 -1.163362 -0.032982 9 6 0 0.461527 1.912347 1.789205 10 1 0 1.345222 2.504539 1.512580 11 1 0 -0.280662 2.439857 2.406937 12 6 0 0.569123 0.540194 1.890939 13 1 0 1.548408 0.041597 1.917467 14 1 0 -0.244901 -0.013640 2.382568 15 1 0 0.207531 2.472540 -0.414450 16 1 0 1.007542 0.656294 -0.344025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350898 0.000000 3 C 2.441073 2.807403 0.000000 4 C 1.406187 2.386748 1.392594 0.000000 5 H 1.099294 2.130079 3.426377 2.171244 0.000000 6 H 2.154828 3.366060 2.167338 1.099397 2.468825 7 H 3.429083 3.886421 1.097200 2.169003 4.330499 8 H 2.145315 1.096233 3.898310 3.394808 2.498159 9 C 3.109525 2.808536 2.161777 2.801913 4.109921 10 H 3.832505 3.280953 2.558023 3.523738 4.896590 11 H 3.623487 3.663168 2.374300 2.993741 4.531625 12 C 2.645102 2.116220 2.921542 2.965051 3.468922 13 H 3.294796 2.356234 3.785336 3.876000 4.040061 14 H 2.651618 2.539843 3.375899 3.033600 3.200554 15 H 2.782599 2.669141 1.104309 2.185917 3.838159 16 H 2.136321 1.103045 2.531725 2.671740 3.081098 6 7 8 9 10 6 H 0.000000 7 H 2.521532 0.000000 8 H 4.285861 4.969842 0.000000 9 C 3.676353 2.621836 3.590611 0.000000 10 H 4.459945 2.921138 4.017892 1.099149 0.000000 11 H 3.597903 2.410644 4.482908 1.100321 1.856760 12 C 3.866448 3.662218 2.579773 1.380119 2.145725 13 H 4.839317 4.582264 2.412816 2.167364 2.504257 14 H 3.702763 4.042578 2.870726 2.135544 3.102676 15 H 3.105348 1.853633 3.702982 2.287886 2.238037 16 H 3.753921 3.574217 1.858083 2.535048 2.641405 11 12 13 14 15 11 H 0.000000 12 C 2.144087 0.000000 13 H 3.055607 1.099228 0.000000 14 H 2.453879 1.100485 1.853464 0.000000 15 H 2.863498 3.029773 3.625641 3.769495 0.000000 16 H 3.522550 2.280516 2.405148 3.074368 1.985882 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 -1.278170 -0.700669 0.215870 2 6 0 -0.395651 -1.327571 -0.592264 3 6 0 -0.359038 1.473437 -0.406461 4 6 0 -1.235875 0.698602 0.348592 5 1 0 -2.055645 -1.273191 0.741416 6 1 0 -1.948934 1.175663 1.036077 7 1 0 -0.190155 2.529347 -0.160735 8 1 0 -0.294805 -2.419006 -0.610380 9 6 0 1.550530 0.583281 0.077738 10 1 0 2.071552 0.818426 -0.861076 11 1 0 1.640985 1.344993 0.866609 12 6 0 1.357645 -0.735901 0.434510 13 1 0 1.891677 -1.551757 -0.072925 14 1 0 1.045909 -0.958924 1.466086 15 1 0 -0.061760 1.184595 -1.430031 16 1 0 0.064535 -0.797225 -1.442951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4660373 3.8095112 2.4640195 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3724323862 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.121494674645 A.U. after 14 cycles Convg = 0.9454D-08 -V/T = 1.0057 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 -0.029110161 0.010410703 -0.015264108 2 6 0.033218045 -0.005776505 0.006140122 3 6 -0.006862880 -0.015107846 0.001426340 4 6 0.007487697 0.015503165 -0.012650662 5 1 -0.003328613 -0.001282196 0.008036408 6 1 -0.000594268 0.000804866 0.008215899 7 1 -0.001442659 -0.000428724 -0.001344532 8 1 0.000037104 -0.001959179 -0.002310300 9 6 0.001177146 -0.003970433 0.013935988 10 1 -0.001583253 0.001133898 -0.002624767 11 1 -0.002405836 0.001268749 -0.003942206 12 6 0.002166429 0.005523135 0.010631908 13 1 0.000512872 -0.000114021 -0.003633718 14 1 0.000214313 -0.002155590 -0.001980716 15 1 -0.003215175 -0.000274087 -0.000143360 16 1 0.003729238 -0.003575934 -0.004492296 ------------------------------------------------------------------- Cartesian Forces: Max 0.033218045 RMS 0.008813815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032290223 RMS 0.004121683 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16254 -0.00420 0.00347 0.00747 0.00888 Eigenvalues --- 0.01021 0.01055 0.01279 0.01414 0.01732 Eigenvalues --- 0.01884 0.01968 0.02267 0.02733 0.02891 Eigenvalues --- 0.03230 0.03273 0.03360 0.04010 0.04618 Eigenvalues --- 0.04849 0.05011 0.05343 0.05801 0.06611 Eigenvalues --- 0.06776 0.12197 0.14090 0.21866 0.27464 Eigenvalues --- 0.28683 0.30775 0.31043 0.31783 0.32864 Eigenvalues --- 0.35581 0.37733 0.39663 0.40203 0.41475 Eigenvalues --- 0.43400 0.46098 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.56941 -0.45035 -0.25511 0.24197 0.21674 R14 R7 R1 D3 A38 1 0.20923 0.20857 0.18016 -0.13436 -0.12818 RFO step: Lambda0=9.730982616D-06 Lambda=-1.70571906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.04196390 RMS(Int)= 0.00254466 Iteration 2 RMS(Cart)= 0.00196323 RMS(Int)= 0.00143871 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00143871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55283 0.03229 0.00000 0.11206 0.11280 2.66563 R2 2.65731 -0.00034 0.00000 -0.04330 -0.04239 2.61492 R3 2.07736 0.00154 0.00000 -0.00169 -0.00169 2.07567 R4 2.07158 0.00167 0.00000 0.00021 0.00021 2.07179 R5 3.99908 0.00239 0.00000 -0.01104 -0.01041 3.98866 R6 2.08445 -0.00296 0.00000 -0.00506 -0.00437 2.08008 R7 2.63162 -0.01586 0.00000 -0.01311 -0.01285 2.61877 R8 2.07341 -0.00017 0.00000 0.00098 0.00098 2.07439 R9 4.08517 0.00423 0.00000 0.03231 0.03218 4.11734 R10 2.08684 -0.00083 0.00000 -0.01809 -0.01798 2.06886 R11 2.07756 0.00042 0.00000 0.00265 0.00265 2.08021 R12 2.07709 0.00000 0.00000 0.00129 0.00129 2.07838 R13 2.07930 0.00002 0.00000 -0.00293 -0.00293 2.07638 R14 2.60805 -0.00188 0.00000 -0.01236 -0.01354 2.59451 R15 4.32348 0.00085 0.00000 0.06007 0.05890 4.38238 R16 4.79055 0.00414 0.00000 0.10604 0.10619 4.89673 R17 2.07724 0.00042 0.00000 0.00169 0.00169 2.07893 R18 2.07962 0.00004 0.00000 0.00076 0.00076 2.08037 R19 4.30955 0.00320 0.00000 0.16125 0.16098 4.47053 A1 2.09277 -0.00304 0.00000 0.00714 0.00614 2.09891 A2 2.10173 0.00384 0.00000 0.00776 0.00302 2.10475 A3 2.08794 -0.00065 0.00000 -0.00944 -0.01373 2.07421 A4 2.13178 0.00310 0.00000 -0.01185 -0.01274 2.11904 A5 1.69234 -0.00148 0.00000 -0.01366 -0.01357 1.67877 A6 2.10689 -0.00335 0.00000 -0.01410 -0.01486 2.09203 A7 1.78254 0.00053 0.00000 0.01155 0.01033 1.79287 A8 2.01260 0.00005 0.00000 0.00358 0.00127 2.01388 A9 2.10708 -0.00340 0.00000 -0.02248 -0.02310 2.08398 A10 1.77791 0.00438 0.00000 0.01781 0.01835 1.79626 A11 2.12530 0.00090 0.00000 -0.01384 -0.01399 2.11130 A12 1.78252 -0.00095 0.00000 0.00919 0.01028 1.79280 A13 2.00189 0.00190 0.00000 0.02191 0.02121 2.02310 A14 2.11931 0.00244 0.00000 0.00461 0.00305 2.12237 A15 2.06157 0.00041 0.00000 0.04979 0.04477 2.10634 A16 2.10133 -0.00265 0.00000 -0.04800 -0.05197 2.04936 A17 1.71057 -0.00088 0.00000 -0.02793 -0.02798 1.68259 A18 1.51892 -0.00282 0.00000 -0.03813 -0.03638 1.48254 A19 1.90502 0.00161 0.00000 -0.00129 -0.00233 1.90269 A20 1.12861 0.00208 0.00000 0.01047 0.01018 1.13880 A21 2.01009 0.00000 0.00000 0.00322 0.00150 2.01159 A22 2.08465 -0.00055 0.00000 -0.00771 -0.00865 2.07600 A23 1.28172 0.00003 0.00000 -0.03540 -0.03462 1.24710 A24 1.45252 -0.00149 0.00000 -0.08177 -0.08198 1.37055 A25 2.08042 0.00152 0.00000 0.03765 0.03760 2.11802 A26 1.92674 -0.00254 0.00000 -0.06581 -0.06444 1.86230 A27 2.59682 -0.00026 0.00000 0.00630 0.00201 2.59883 A28 1.89979 0.00023 0.00000 0.02181 0.02038 1.92017 A29 0.84292 0.00080 0.00000 0.01141 0.01150 0.85442 A30 1.83134 -0.00060 0.00000 -0.01308 -0.01422 1.81713 A31 1.54181 -0.00181 0.00000 -0.01284 -0.01242 1.52938 A32 1.73499 0.00044 0.00000 0.00921 0.00986 1.74485 A33 2.12023 0.00242 0.00000 0.00198 0.00148 2.12171 A34 2.06647 -0.00098 0.00000 0.00509 0.00552 2.07199 A35 2.00416 -0.00050 0.00000 0.00058 0.00052 2.00468 A36 1.44595 -0.00154 0.00000 0.00471 0.00505 1.45100 A37 2.22137 -0.00050 0.00000 -0.01041 -0.01109 2.21028 A38 1.61457 -0.00151 0.00000 -0.07362 -0.07406 1.54051 D1 2.97866 -0.00039 0.00000 0.00156 0.00063 2.97929 D2 1.07494 -0.00107 0.00000 0.00111 0.00170 1.07665 D3 -0.44432 -0.00126 0.00000 -0.09444 -0.09457 -0.53889 D4 -0.20454 0.00390 0.00000 0.15379 0.15410 -0.05044 D5 -2.10826 0.00322 0.00000 0.15334 0.15517 -1.95308 D6 2.65566 0.00304 0.00000 0.05780 0.05890 2.71456 D7 0.07729 -0.00050 0.00000 -0.00608 -0.00682 0.07047 D8 -3.11152 0.00437 0.00000 0.14781 0.15183 -2.95968 D9 -3.02302 -0.00487 0.00000 -0.15751 -0.15802 3.10214 D10 0.07135 0.00000 0.00000 -0.00362 0.00064 0.07199 D11 -1.32986 0.00541 0.00000 -0.02500 -0.02613 -1.35599 D12 2.82046 0.00350 0.00000 -0.02150 -0.02243 2.79803 D13 0.81509 0.00430 0.00000 -0.02033 -0.02122 0.79387 D14 2.77057 0.00247 0.00000 -0.01108 -0.01087 2.75970 D15 0.63771 0.00055 0.00000 -0.00758 -0.00716 0.63054 D16 -1.36767 0.00135 0.00000 -0.00641 -0.00596 -1.37362 D17 1.27426 -0.00115 0.00000 0.06099 0.05939 1.33365 D18 -2.13046 -0.00143 0.00000 -0.03093 -0.03227 -2.16273 D19 -2.92893 0.00094 0.00000 0.02173 0.02047 -2.90846 D20 0.26094 -0.00413 0.00000 -0.13828 -0.13576 0.12518 D21 -0.97406 0.00134 0.00000 0.03568 0.03547 -0.93859 D22 2.21582 -0.00373 0.00000 -0.12433 -0.12077 2.09505 D23 0.56113 0.00261 0.00000 0.06719 0.06632 0.62745 D24 -2.53218 -0.00245 0.00000 -0.09282 -0.08991 -2.62209 D25 2.64483 0.00265 0.00000 -0.08152 -0.08187 2.56296 D26 -1.63108 0.00227 0.00000 -0.08350 -0.08372 -1.71479 D27 0.46227 0.00307 0.00000 -0.05762 -0.05706 0.40521 D28 1.27381 0.00338 0.00000 -0.00575 -0.00599 1.26781 D29 -1.44982 0.00032 0.00000 -0.09518 -0.09535 -1.54517 D30 0.55746 -0.00006 0.00000 -0.09715 -0.09720 0.46026 D31 2.65081 0.00074 0.00000 -0.07127 -0.07055 2.58026 D32 -2.82084 0.00106 0.00000 -0.01941 -0.01948 -2.84032 D33 0.47937 0.00135 0.00000 0.06513 0.06470 0.54407 D34 2.17860 -0.00040 0.00000 0.04159 0.04083 2.21943 D35 -1.43459 0.00168 0.00000 0.06011 0.05950 -1.37508 D36 -1.46543 0.00163 0.00000 0.10678 0.10721 -1.35822 D37 0.23379 -0.00013 0.00000 0.08324 0.08334 0.31714 D38 2.90380 0.00196 0.00000 0.10176 0.10201 3.00581 D39 2.18173 -0.00046 0.00000 0.03374 0.03413 2.21586 D40 -2.40223 -0.00222 0.00000 0.01019 0.01026 -2.39197 D41 0.26778 -0.00013 0.00000 0.02872 0.02893 0.29670 D42 -0.04844 0.00164 0.00000 0.07444 0.07458 0.02614 D43 1.65079 -0.00011 0.00000 0.05090 0.05071 1.70150 D44 -1.96240 0.00197 0.00000 0.06942 0.06938 -1.89301 D45 -1.59397 0.00150 0.00000 -0.00696 -0.00704 -1.60100 D46 2.90533 0.00220 0.00000 -0.01480 -0.01466 2.89067 D47 -1.12506 -0.00113 0.00000 -0.16597 -0.16566 -1.29072 D48 -2.08943 0.00368 0.00000 0.01213 0.01129 -2.07814 Item Value Threshold Converged? Maximum Force 0.032290 0.000450 NO RMS Force 0.004122 0.000300 NO Maximum Displacement 0.134366 0.001800 NO RMS Displacement 0.042050 0.001200 NO Predicted change in Energy=-9.881257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004720 0.009505 -0.197212 2 6 0 0.391275 -0.158048 -0.083698 3 6 0 -0.787735 2.400370 0.088516 4 6 0 -1.568782 1.266620 -0.069619 5 1 0 -1.667286 -0.862381 -0.282666 6 1 0 -2.659785 1.386939 0.014016 7 1 0 -1.259283 3.339854 0.404749 8 1 0 0.844703 -1.154825 -0.030732 9 6 0 0.465784 1.893864 1.797121 10 1 0 1.354451 2.451408 1.466894 11 1 0 -0.262289 2.474792 2.379985 12 6 0 0.541513 0.527407 1.906948 13 1 0 1.509073 0.007067 1.964805 14 1 0 -0.303199 -0.014499 2.359444 15 1 0 0.175264 2.496920 -0.423228 16 1 0 1.067757 0.652126 -0.396106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410589 0.000000 3 C 2.417635 2.822273 0.000000 4 C 1.383758 2.423159 1.385795 0.000000 5 H 1.098399 2.184799 3.399549 2.141901 0.000000 6 H 2.163604 3.421330 2.130062 1.100799 2.476391 7 H 3.393875 3.898492 1.097721 2.149212 4.277591 8 H 2.191745 1.096343 3.913884 3.419038 2.541473 9 C 3.112966 2.784488 2.178805 2.831539 4.058619 10 H 3.781247 3.184541 2.547841 3.508545 4.813840 11 H 3.642909 3.664523 2.352119 3.027732 4.494491 12 C 2.662057 2.110708 2.929435 2.984392 3.406569 13 H 3.315641 2.339466 3.810996 3.898531 3.987019 14 H 2.651263 2.543981 3.350146 3.023791 3.091987 15 H 2.762369 2.685292 1.094793 2.163417 3.834013 16 H 2.178918 1.100731 2.595008 2.726817 3.128428 6 7 8 9 10 6 H 0.000000 7 H 2.434740 0.000000 8 H 4.329435 4.981821 0.000000 9 C 3.633954 2.646779 3.574791 0.000000 10 H 4.399778 2.957887 3.937974 1.099834 0.000000 11 H 3.539664 2.375686 4.495677 1.098771 1.856915 12 C 3.817106 3.661875 2.583879 1.372954 2.134548 13 H 4.805102 4.604893 2.402820 2.162539 2.499325 14 H 3.608124 3.998326 2.886340 2.132930 3.102442 15 H 3.075833 1.858497 3.733288 2.319057 2.228253 16 H 3.821350 3.644223 1.856966 2.591241 2.605835 11 12 13 14 15 11 H 0.000000 12 C 2.159206 0.000000 13 H 3.065904 1.100124 0.000000 14 H 2.489712 1.100887 1.854867 0.000000 15 H 2.837243 3.072920 3.698799 3.778811 0.000000 16 H 3.577403 2.365701 2.486918 3.149120 2.049522 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 -1.195934 -0.836740 0.210195 2 6 0 -0.180333 -1.378103 -0.605428 3 6 0 -0.554739 1.411960 -0.403953 4 6 0 -1.338529 0.534569 0.328364 5 1 0 -1.814968 -1.490065 0.839834 6 1 0 -2.009409 0.966292 1.086846 7 1 0 -0.536416 2.474947 -0.130615 8 1 0 0.047951 -2.450388 -0.597665 9 6 0 1.471454 0.761408 0.063502 10 1 0 1.907902 1.006045 -0.915937 11 1 0 1.463418 1.584074 0.791824 12 6 0 1.438176 -0.550438 0.467180 13 1 0 2.078546 -1.313191 -0.000159 14 1 0 1.121694 -0.779264 1.496466 15 1 0 -0.253577 1.176461 -1.429825 16 1 0 0.154288 -0.830844 -1.499936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471898 3.7740551 2.4615813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1756110632 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.118494210988 A.U. after 14 cycles Convg = 0.7698D-08 -V/T = 1.0055 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 0.032227193 -0.014101009 -0.003465754 2 6 -0.030179894 0.004339431 0.002509577 3 6 -0.001016960 -0.004200398 0.001722623 4 6 -0.000869131 0.019552343 0.000137545 5 1 0.001202250 -0.002277913 0.002591730 6 1 -0.001499593 -0.003994263 0.001796480 7 1 0.000986296 0.000867830 -0.000469651 8 1 -0.002459407 -0.000615775 -0.000819349 9 6 -0.001720350 0.009388763 0.003049644 10 1 -0.000629370 0.001765039 0.000103484 11 1 -0.001939463 -0.000429676 -0.001517518 12 6 0.000862844 -0.008430678 0.000879250 13 1 0.000599366 0.000238538 -0.002492420 14 1 0.000768579 -0.001836556 -0.000602065 15 1 0.002591774 0.001884270 -0.002068016 16 1 0.001075866 -0.002149946 -0.001355560 ------------------------------------------------------------------- Cartesian Forces: Max 0.032227193 RMS 0.007705284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028779330 RMS 0.003512581 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16118 -0.00766 0.00351 0.00837 0.00885 Eigenvalues --- 0.01018 0.01138 0.01277 0.01456 0.01714 Eigenvalues --- 0.01860 0.01929 0.02196 0.02537 0.02907 Eigenvalues --- 0.03045 0.03153 0.03279 0.03971 0.04326 Eigenvalues --- 0.04701 0.04960 0.05235 0.05796 0.06622 Eigenvalues --- 0.06748 0.12082 0.14218 0.22614 0.27150 Eigenvalues --- 0.29411 0.31009 0.31047 0.31773 0.32768 Eigenvalues --- 0.35851 0.37735 0.40060 0.40251 0.41628 Eigenvalues --- 0.45593 0.46252 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.56897 -0.44667 -0.25373 0.23762 0.22609 R14 R7 R1 D3 A38 1 0.20894 0.20860 0.17286 -0.12895 -0.12066 RFO step: Lambda0=1.497347934D-04 Lambda=-9.29128209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.05309145 RMS(Int)= 0.00307626 Iteration 2 RMS(Cart)= 0.00240073 RMS(Int)= 0.00172580 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00172580 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66563 -0.02878 0.00000 -0.06896 -0.06885 2.59678 R2 2.61492 0.01401 0.00000 0.06521 0.06563 2.68055 R3 2.07567 0.00088 0.00000 0.00183 0.00183 2.07751 R4 2.07179 -0.00050 0.00000 0.00450 0.00450 2.07628 R5 3.98866 -0.00251 0.00000 -0.08186 -0.08125 3.90741 R6 2.08008 0.00206 0.00000 0.00152 0.00321 2.08329 R7 2.61877 -0.00342 0.00000 -0.02601 -0.02589 2.59289 R8 2.07439 0.00018 0.00000 0.00258 0.00258 2.07697 R9 4.11734 -0.00322 0.00000 -0.02440 -0.02439 4.09295 R10 2.06886 0.00129 0.00000 0.02141 0.02208 2.09094 R11 2.08021 0.00119 0.00000 0.00137 0.00137 2.08158 R12 2.07838 0.00036 0.00000 0.00098 0.00098 2.07936 R13 2.07638 0.00025 0.00000 -0.00398 -0.00398 2.07240 R14 2.59451 0.00876 0.00000 0.03878 0.03959 2.63410 R15 4.38238 0.00197 0.00000 0.07019 0.07189 4.45427 R16 4.89673 0.00272 0.00000 0.07645 0.07426 4.97099 R17 2.07893 0.00028 0.00000 0.00087 0.00087 2.07980 R18 2.08037 0.00007 0.00000 -0.00202 -0.00202 2.07836 R19 4.47053 -0.00061 0.00000 0.11237 0.11065 4.58117 A1 2.09891 0.00203 0.00000 -0.01001 -0.01080 2.08811 A2 2.10475 -0.00358 0.00000 -0.05043 -0.05149 2.05326 A3 2.07421 0.00144 0.00000 0.04945 0.04561 2.11982 A4 2.11904 -0.00178 0.00000 -0.01996 -0.02053 2.09851 A5 1.67877 0.00099 0.00000 -0.01104 -0.01108 1.66769 A6 2.09203 0.00173 0.00000 0.00136 -0.00101 2.09102 A7 1.79287 -0.00059 0.00000 0.00912 0.00980 1.80268 A8 2.01388 -0.00015 0.00000 -0.01455 -0.01714 1.99674 A9 2.08398 0.00184 0.00000 -0.00943 -0.00930 2.07468 A10 1.79626 -0.00284 0.00000 -0.01085 -0.01122 1.78504 A11 2.11130 0.00012 0.00000 0.01429 0.01460 2.12590 A12 1.79280 0.00001 0.00000 -0.00118 -0.00291 1.78989 A13 2.02310 -0.00179 0.00000 -0.01557 -0.01594 2.00716 A14 2.12237 -0.00051 0.00000 0.00293 0.00270 2.12507 A15 2.10634 -0.00377 0.00000 -0.11527 -0.11571 1.99062 A16 2.04936 0.00423 0.00000 0.10257 0.09882 2.14818 A17 1.68259 -0.00067 0.00000 -0.01261 -0.01365 1.66894 A18 1.48254 0.00004 0.00000 -0.00746 -0.00645 1.47609 A19 1.90269 -0.00071 0.00000 -0.01275 -0.01246 1.89023 A20 1.13880 -0.00036 0.00000 0.00295 0.00316 1.14196 A21 2.01159 -0.00074 0.00000 0.00829 0.00824 2.01983 A22 2.07600 0.00071 0.00000 -0.01818 -0.01889 2.05711 A23 1.24710 -0.00105 0.00000 -0.03405 -0.03260 1.21450 A24 1.37055 0.00156 0.00000 -0.06681 -0.06674 1.30381 A25 2.11802 0.00053 0.00000 0.02521 0.02507 2.14309 A26 1.86230 -0.00027 0.00000 -0.03511 -0.03582 1.82648 A27 2.59883 -0.00066 0.00000 0.01226 0.01026 2.60908 A28 1.92017 -0.00012 0.00000 0.02113 0.02125 1.94142 A29 0.85442 0.00078 0.00000 0.01595 0.01679 0.87121 A30 1.81713 0.00003 0.00000 -0.01006 -0.01202 1.80511 A31 1.52938 0.00059 0.00000 0.00307 0.00314 1.53252 A32 1.74485 -0.00178 0.00000 0.00470 0.00616 1.75101 A33 2.12171 -0.00075 0.00000 -0.01932 -0.01920 2.10251 A34 2.07199 0.00156 0.00000 0.01272 0.01286 2.08485 A35 2.00468 -0.00040 0.00000 0.00733 0.00723 2.01192 A36 1.45100 -0.00019 0.00000 0.01708 0.01741 1.46841 A37 2.21028 -0.00095 0.00000 -0.01192 -0.01229 2.19799 A38 1.54051 0.00027 0.00000 -0.07007 -0.06959 1.47092 D1 2.97929 0.00031 0.00000 0.01594 0.01667 2.99596 D2 1.07665 0.00093 0.00000 0.01888 0.01867 1.09532 D3 -0.53889 -0.00031 0.00000 -0.09010 -0.09098 -0.62987 D4 -0.05044 0.00132 0.00000 0.12808 0.12521 0.07477 D5 -1.95308 0.00194 0.00000 0.13102 0.12721 -1.82587 D6 2.71456 0.00070 0.00000 0.02204 0.01756 2.73213 D7 0.07047 0.00082 0.00000 0.00205 0.00309 0.07356 D8 -2.95968 0.00106 0.00000 0.10157 0.09553 -2.86416 D9 3.10214 -0.00050 0.00000 -0.11442 -0.11602 2.98612 D10 0.07199 -0.00026 0.00000 -0.01491 -0.02358 0.04840 D11 -1.35599 -0.00108 0.00000 -0.06025 -0.06033 -1.41632 D12 2.79803 -0.00046 0.00000 -0.03996 -0.04006 2.75798 D13 0.79387 -0.00010 0.00000 -0.04811 -0.04822 0.74565 D14 2.75970 0.00063 0.00000 -0.03778 -0.03740 2.72231 D15 0.63054 0.00125 0.00000 -0.01749 -0.01712 0.61342 D16 -1.37362 0.00161 0.00000 -0.02564 -0.02528 -1.39891 D17 1.33365 0.00011 0.00000 0.06244 0.06283 1.39648 D18 -2.16273 -0.00085 0.00000 -0.03886 -0.03982 -2.20256 D19 -2.90846 0.00004 0.00000 0.02851 0.03016 -2.87831 D20 0.12518 -0.00068 0.00000 -0.08105 -0.08437 0.04081 D21 -0.93859 -0.00107 0.00000 0.01476 0.01437 -0.92423 D22 2.09505 -0.00178 0.00000 -0.09479 -0.10016 1.99488 D23 0.62745 -0.00006 0.00000 0.06323 0.06375 0.69120 D24 -2.62209 -0.00077 0.00000 -0.04633 -0.05078 -2.67287 D25 2.56296 -0.00031 0.00000 -0.07670 -0.07644 2.48652 D26 -1.71479 -0.00102 0.00000 -0.06839 -0.06790 -1.78270 D27 0.40521 -0.00052 0.00000 -0.04556 -0.04481 0.36040 D28 1.26781 -0.00232 0.00000 -0.00847 -0.00887 1.25894 D29 -1.54517 0.00051 0.00000 -0.09240 -0.09271 -1.63789 D30 0.46026 -0.00020 0.00000 -0.08409 -0.08418 0.37608 D31 2.58026 0.00030 0.00000 -0.06127 -0.06108 2.51917 D32 -2.84032 -0.00149 0.00000 -0.02418 -0.02515 -2.86547 D33 0.54407 -0.00181 0.00000 0.05425 0.05415 0.59823 D34 2.21943 -0.00132 0.00000 0.04537 0.04450 2.26393 D35 -1.37508 -0.00037 0.00000 0.04931 0.04876 -1.32632 D36 -1.35822 -0.00086 0.00000 0.08933 0.08975 -1.26847 D37 0.31714 -0.00037 0.00000 0.08045 0.08009 0.39723 D38 3.00581 0.00058 0.00000 0.08439 0.08436 3.09017 D39 2.21586 -0.00201 0.00000 0.04704 0.04791 2.26377 D40 -2.39197 -0.00152 0.00000 0.03815 0.03826 -2.35371 D41 0.29670 -0.00057 0.00000 0.04209 0.04252 0.33922 D42 0.02614 -0.00197 0.00000 0.05498 0.05655 0.08270 D43 1.70150 -0.00147 0.00000 0.04609 0.04690 1.74840 D44 -1.89301 -0.00052 0.00000 0.05003 0.05116 -1.84185 D45 -1.60100 -0.00050 0.00000 -0.02848 -0.02870 -1.62970 D46 2.89067 0.00095 0.00000 -0.04774 -0.04700 2.84367 D47 -1.29072 0.00174 0.00000 -0.14199 -0.14203 -1.43275 D48 -2.07814 -0.00175 0.00000 -0.03601 -0.03548 -2.11362 Item Value Threshold Converged? Maximum Force 0.028779 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.182598 0.001800 NO RMS Displacement 0.053277 0.001200 NO Predicted change in Energy=-5.155648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962952 0.016766 -0.202631 2 6 0 0.396978 -0.130507 -0.071461 3 6 0 -0.778307 2.429372 0.095306 4 6 0 -1.544822 1.303991 -0.073869 5 1 0 -1.577969 -0.894428 -0.192960 6 1 0 -2.635262 1.290312 0.081402 7 1 0 -1.262569 3.354788 0.437486 8 1 0 0.843637 -1.133582 -0.032379 9 6 0 0.460586 1.892398 1.788796 10 1 0 1.369357 2.391348 1.420076 11 1 0 -0.229916 2.523309 2.361362 12 6 0 0.477982 0.502674 1.895251 13 1 0 1.432245 -0.038134 1.985784 14 1 0 -0.398386 -0.019206 2.306620 15 1 0 0.173923 2.573671 -0.449421 16 1 0 1.072217 0.654348 -0.450145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374156 0.000000 3 C 2.437935 2.821716 0.000000 4 C 1.418486 2.414204 1.372096 0.000000 5 H 1.099370 2.121026 3.430773 2.201892 0.000000 6 H 2.121135 3.352099 2.178516 1.101524 2.442587 7 H 3.412025 3.893637 1.099087 2.132351 4.307294 8 H 2.148500 1.098723 3.916841 3.412949 2.438679 9 C 3.083867 2.748953 2.165896 2.799537 3.981138 10 H 3.702902 3.087062 2.523672 3.450602 4.699461 11 H 3.659803 3.654362 2.333359 3.024246 4.474677 12 C 2.591044 2.067712 2.920655 2.934498 3.246453 13 H 3.244865 2.304901 3.814319 3.860881 3.813339 14 H 2.572231 2.510032 3.321112 2.954979 2.899195 15 H 2.809120 2.739559 1.106477 2.169611 3.893919 16 H 2.147019 1.102428 2.621577 2.722594 3.080315 6 7 8 9 10 6 H 0.000000 7 H 2.504625 0.000000 8 H 4.241573 4.980195 0.000000 9 C 3.586359 2.633228 3.552458 0.000000 10 H 4.363633 2.969972 3.848524 1.100350 0.000000 11 H 3.536126 2.336456 4.500596 1.096665 1.860405 12 C 3.688185 3.645429 2.554759 1.393903 2.141828 13 H 4.683594 4.601215 2.370538 2.170226 2.495268 14 H 3.416145 3.952761 2.873216 2.158750 3.117955 15 H 3.133736 1.860177 3.790272 2.357100 2.226504 16 H 3.798999 3.678518 1.850262 2.630535 2.569667 11 12 13 14 15 11 H 0.000000 12 C 2.191197 0.000000 13 H 3.076496 1.100585 0.000000 14 H 2.548678 1.099820 1.858630 0.000000 15 H 2.840092 3.143082 3.786175 3.827050 0.000000 16 H 3.618444 2.424253 2.557909 3.196264 2.119135 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 -1.149224 -0.877925 0.186991 2 6 0 -0.144027 -1.355200 -0.619292 3 6 0 -0.579118 1.422770 -0.383366 4 6 0 -1.329131 0.521850 0.329704 5 1 0 -1.645938 -1.591723 0.859583 6 1 0 -1.958002 0.808562 1.187416 7 1 0 -0.571558 2.475254 -0.066799 8 1 0 0.093051 -2.427968 -0.631646 9 6 0 1.444248 0.785289 0.053341 10 1 0 1.840198 0.985978 -0.953494 11 1 0 1.451615 1.635503 0.745985 12 6 0 1.402308 -0.539508 0.484759 13 1 0 2.065244 -1.294111 0.034893 14 1 0 1.057244 -0.765584 1.504281 15 1 0 -0.315254 1.251598 -1.444200 16 1 0 0.113062 -0.821161 -1.548838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3949032 3.8964615 2.5111295 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5469542024 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119896431957 A.U. after 13 cycles Convg = 0.3891D-08 -V/T = 1.0056 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 -0.013502369 0.018696559 0.001277670 2 6 0.011103982 -0.002014236 -0.002718744 3 6 0.005389877 0.005754078 -0.002250354 4 6 0.000241342 -0.033402708 -0.001267841 5 1 -0.005655428 0.003158867 -0.001089369 6 1 -0.000464263 0.006644507 0.000029180 7 1 0.001212013 0.001304812 -0.000520561 8 1 0.000347860 -0.000876827 0.000999021 9 6 -0.001264316 -0.010524761 -0.000579782 10 1 -0.000155321 0.001667131 0.002673590 11 1 -0.001725405 -0.002192910 0.000223106 12 6 0.003967525 0.013049943 -0.002544837 13 1 0.000527607 0.000396631 -0.000944270 14 1 0.000880966 -0.000111700 0.001268791 15 1 -0.003394408 -0.001148027 0.002438606 16 1 0.002490339 -0.000401359 0.003005795 ------------------------------------------------------------------- Cartesian Forces: Max 0.033402708 RMS 0.006932190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019350489 RMS 0.003215794 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16055 -0.00686 0.00355 0.00811 0.00927 Eigenvalues --- 0.01010 0.01151 0.01253 0.01425 0.01683 Eigenvalues --- 0.01865 0.01900 0.02262 0.02583 0.02868 Eigenvalues --- 0.03087 0.03169 0.03329 0.03904 0.04334 Eigenvalues --- 0.04693 0.04932 0.05147 0.05795 0.06615 Eigenvalues --- 0.06728 0.11985 0.14378 0.23668 0.26695 Eigenvalues --- 0.29664 0.31028 0.31655 0.32049 0.33042 Eigenvalues --- 0.36759 0.37737 0.40052 0.40341 0.41859 Eigenvalues --- 0.45820 0.47097 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.56580 -0.45277 -0.24866 0.24555 0.21675 R14 R7 R1 D3 A38 1 0.21008 0.20612 0.16628 -0.14079 -0.12651 RFO step: Lambda0=1.469212634D-04 Lambda=-7.70309011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07724346 RMS(Int)= 0.00714401 Iteration 2 RMS(Cart)= 0.00597533 RMS(Int)= 0.00217405 Iteration 3 RMS(Cart)= 0.00004993 RMS(Int)= 0.00217322 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00217322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59678 0.01589 0.00000 0.00519 0.00473 2.60151 R2 2.68055 -0.01935 0.00000 -0.02242 -0.02211 2.65844 R3 2.07751 0.00054 0.00000 -0.00289 -0.00289 2.07461 R4 2.07628 0.00098 0.00000 -0.00071 -0.00071 2.07557 R5 3.90741 0.00170 0.00000 0.08794 0.09042 3.99783 R6 2.08329 0.00018 0.00000 0.00617 0.00749 2.09077 R7 2.59289 0.00788 0.00000 0.00775 0.00851 2.60140 R8 2.07697 0.00040 0.00000 -0.00106 -0.00106 2.07591 R9 4.09295 0.00109 0.00000 -0.04314 -0.04383 4.04912 R10 2.09094 -0.00343 0.00000 -0.02736 -0.02267 2.06827 R11 2.08158 0.00038 0.00000 -0.00646 -0.00646 2.07512 R12 2.07936 -0.00027 0.00000 -0.00250 -0.00250 2.07686 R13 2.07240 -0.00006 0.00000 0.00180 0.00180 2.07420 R14 2.63410 -0.01143 0.00000 -0.01772 -0.01708 2.61702 R15 4.45427 -0.00123 0.00000 -0.01445 -0.01554 4.43873 R16 4.97099 -0.00078 0.00000 0.01837 0.01734 4.98833 R17 2.07980 0.00018 0.00000 -0.00186 -0.00186 2.07795 R18 2.07836 -0.00017 0.00000 -0.00120 -0.00120 2.07716 R19 4.58117 -0.00091 0.00000 -0.10333 -0.10619 4.47498 A1 2.08811 0.00034 0.00000 0.01965 0.01867 2.10678 A2 2.05326 0.00653 0.00000 0.01772 0.01738 2.07065 A3 2.11982 -0.00678 0.00000 -0.02350 -0.02456 2.09526 A4 2.09851 0.00115 0.00000 0.00734 0.00686 2.10536 A5 1.66769 -0.00026 0.00000 0.02817 0.02711 1.69481 A6 2.09102 -0.00010 0.00000 0.04110 0.04033 2.13135 A7 1.80268 0.00039 0.00000 0.00228 0.00378 1.80646 A8 1.99674 -0.00049 0.00000 -0.01498 -0.01696 1.97978 A9 2.07468 -0.00044 0.00000 0.01374 0.01311 2.08780 A10 1.78504 0.00056 0.00000 -0.00124 -0.00338 1.78166 A11 2.12590 0.00016 0.00000 -0.03750 -0.03549 2.09041 A12 1.78989 0.00013 0.00000 -0.02660 -0.02469 1.76520 A13 2.00716 0.00018 0.00000 0.02700 0.02638 2.03354 A14 2.12507 0.00055 0.00000 -0.02097 -0.02011 2.10496 A15 1.99062 0.00641 0.00000 0.03977 0.03865 2.02928 A16 2.14818 -0.00692 0.00000 -0.00802 -0.00939 2.13878 A17 1.66894 -0.00012 0.00000 -0.02706 -0.02969 1.63925 A18 1.47609 0.00034 0.00000 -0.02598 -0.01998 1.45611 A19 1.89023 0.00041 0.00000 0.05413 0.05100 1.94124 A20 1.14196 -0.00059 0.00000 -0.00042 0.00147 1.14343 A21 2.01983 -0.00015 0.00000 -0.01353 -0.01196 2.00787 A22 2.05711 0.00006 0.00000 0.01972 0.01961 2.07672 A23 1.21450 0.00081 0.00000 0.01378 0.01891 1.23341 A24 1.30381 0.00034 0.00000 0.10562 0.10705 1.41086 A25 2.14309 -0.00017 0.00000 -0.00946 -0.01106 2.13203 A26 1.82648 0.00021 0.00000 0.03612 0.03576 1.86225 A27 2.60908 -0.00027 0.00000 -0.04730 -0.05200 2.55708 A28 1.94142 -0.00021 0.00000 -0.03633 -0.03840 1.90302 A29 0.87121 -0.00065 0.00000 -0.02871 -0.02527 0.84594 A30 1.80511 0.00155 0.00000 0.01326 0.00711 1.81221 A31 1.53252 -0.00004 0.00000 0.00921 0.01057 1.54309 A32 1.75101 -0.00081 0.00000 -0.05890 -0.05457 1.69644 A33 2.10251 0.00079 0.00000 0.01115 0.01135 2.11386 A34 2.08485 -0.00119 0.00000 0.00265 0.00240 2.08725 A35 2.01192 0.00014 0.00000 0.00189 0.00138 2.01330 A36 1.46841 -0.00061 0.00000 -0.06364 -0.06321 1.40520 A37 2.19799 -0.00043 0.00000 -0.01744 -0.02083 2.17716 A38 1.47092 -0.00135 0.00000 0.03592 0.03172 1.50264 D1 2.99596 -0.00069 0.00000 0.01192 0.01074 3.00670 D2 1.09532 -0.00134 0.00000 -0.01132 -0.01404 1.08127 D3 -0.62987 0.00050 0.00000 0.08620 0.08545 -0.54441 D4 0.07477 -0.00027 0.00000 -0.05352 -0.05457 0.02020 D5 -1.82587 -0.00092 0.00000 -0.07677 -0.07935 -1.90523 D6 2.73213 0.00092 0.00000 0.02076 0.02014 2.75227 D7 0.07356 -0.00078 0.00000 -0.00622 -0.00674 0.06683 D8 -2.86416 -0.00017 0.00000 -0.06186 -0.06172 -2.92588 D9 2.98612 0.00055 0.00000 0.06740 0.06502 3.05115 D10 0.04840 0.00116 0.00000 0.01175 0.01004 0.05844 D11 -1.41632 0.00254 0.00000 0.14118 0.14155 -1.27477 D12 2.75798 0.00159 0.00000 0.12602 0.12625 2.88422 D13 0.74565 0.00149 0.00000 0.12498 0.12520 0.87085 D14 2.72231 0.00130 0.00000 0.12309 0.12341 2.84572 D15 0.61342 0.00035 0.00000 0.10792 0.10811 0.72153 D16 -1.39891 0.00025 0.00000 0.10689 0.10706 -1.29185 D17 1.39648 -0.00055 0.00000 -0.08797 -0.08840 1.30809 D18 -2.20256 0.00101 0.00000 -0.01301 -0.01363 -2.21619 D19 -2.87831 -0.00032 0.00000 -0.02216 -0.02013 -2.89844 D20 0.04081 0.00069 0.00000 0.04392 0.04390 0.08470 D21 -0.92423 0.00002 0.00000 -0.04944 -0.04695 -0.97117 D22 1.99488 0.00103 0.00000 0.01664 0.01708 2.01196 D23 0.69120 -0.00010 0.00000 -0.03770 -0.03739 0.65381 D24 -2.67287 0.00090 0.00000 0.02838 0.02664 -2.64624 D25 2.48652 0.00144 0.00000 0.17033 0.17007 2.65660 D26 -1.78270 0.00132 0.00000 0.15664 0.15946 -1.62324 D27 0.36040 0.00130 0.00000 0.14342 0.14576 0.50615 D28 1.25894 0.00115 0.00000 0.03682 0.03499 1.29393 D29 -1.63789 0.00124 0.00000 0.17408 0.17325 -1.46464 D30 0.37608 0.00112 0.00000 0.16038 0.16263 0.53871 D31 2.51917 0.00110 0.00000 0.14716 0.14893 2.66810 D32 -2.86547 0.00095 0.00000 0.04057 0.03817 -2.82730 D33 0.59823 -0.00159 0.00000 -0.15226 -0.15484 0.44339 D34 2.26393 -0.00047 0.00000 -0.12980 -0.13420 2.12974 D35 -1.32632 -0.00110 0.00000 -0.08971 -0.09347 -1.41979 D36 -1.26847 -0.00174 0.00000 -0.16410 -0.16263 -1.43111 D37 0.39723 -0.00062 0.00000 -0.14163 -0.14199 0.25524 D38 3.09017 -0.00125 0.00000 -0.10154 -0.10127 2.98890 D39 2.26377 -0.00095 0.00000 -0.15181 -0.15027 2.11350 D40 -2.35371 0.00017 0.00000 -0.12934 -0.12963 -2.48334 D41 0.33922 -0.00046 0.00000 -0.08925 -0.08890 0.25032 D42 0.08270 -0.00089 0.00000 -0.15905 -0.15374 -0.07104 D43 1.74840 0.00024 0.00000 -0.13659 -0.13310 1.61530 D44 -1.84185 -0.00040 0.00000 -0.09649 -0.09237 -1.93422 D45 -1.62970 0.00116 0.00000 0.04016 0.04136 -1.58834 D46 2.84367 0.00125 0.00000 0.12834 0.13021 2.97388 D47 -1.43275 0.00141 0.00000 0.26204 0.25664 -1.17611 D48 -2.11362 0.00208 0.00000 0.06402 0.06513 -2.04848 Item Value Threshold Converged? Maximum Force 0.019350 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.289074 0.001800 NO RMS Displacement 0.077885 0.001200 NO Predicted change in Energy=-5.946666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000561 0.030057 -0.190355 2 6 0 0.358427 -0.162091 -0.083503 3 6 0 -0.744978 2.418842 0.082384 4 6 0 -1.556011 1.316758 -0.068178 5 1 0 -1.655401 -0.850436 -0.224483 6 1 0 -2.647103 1.366332 0.045407 7 1 0 -1.181435 3.374356 0.403721 8 1 0 0.779474 -1.176054 -0.052515 9 6 0 0.412426 1.891705 1.806827 10 1 0 1.276191 2.501472 1.506894 11 1 0 -0.375038 2.434627 2.345250 12 6 0 0.563124 0.518858 1.908983 13 1 0 1.560700 0.056870 1.932040 14 1 0 -0.245415 -0.085002 2.344677 15 1 0 0.204426 2.473021 -0.459453 16 1 0 1.087915 0.607804 -0.398480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376658 0.000000 3 C 2.417851 2.811803 0.000000 4 C 1.406788 2.419153 1.376602 0.000000 5 H 1.097838 2.132885 3.407523 2.175095 0.000000 6 H 2.133615 3.374300 2.174218 1.098107 2.443434 7 H 3.401467 3.887804 1.098526 2.143993 4.297458 8 H 2.154583 1.098345 3.907100 3.415970 2.462564 9 C 3.074249 2.791835 2.142701 2.778661 3.990171 10 H 3.764591 3.235154 2.474103 3.450474 4.777780 11 H 3.550005 3.630394 2.292961 2.910149 4.362854 12 C 2.662942 2.115560 2.942369 3.006084 3.368753 13 H 3.326461 2.357079 3.783688 3.911788 3.977072 14 H 2.647617 2.503323 3.411271 3.082931 3.028949 15 H 2.737239 2.666246 1.094481 2.142236 3.815695 16 H 2.176887 1.106390 2.621181 2.757183 3.111675 6 7 8 9 10 6 H 0.000000 7 H 2.511719 0.000000 8 H 4.267873 4.975896 0.000000 9 C 3.569221 2.589857 3.605970 0.000000 10 H 4.337825 2.831757 4.025255 1.099029 0.000000 11 H 3.404822 2.302804 4.485442 1.097618 1.853069 12 C 3.807451 3.669219 2.601347 1.384866 2.144970 13 H 4.793713 4.567361 2.463508 2.168140 2.497554 14 H 3.627826 4.075611 2.826184 2.151606 3.115608 15 H 3.100138 1.864962 3.716453 2.348876 2.239645 16 H 3.837024 3.667055 1.843088 2.639709 2.692931 11 12 13 14 15 11 H 0.000000 12 C 2.177303 0.000000 13 H 3.093793 1.099602 0.000000 14 H 2.522962 1.099187 1.858077 0.000000 15 H 2.864195 3.091424 3.660123 3.822169 0.000000 16 H 3.606324 2.368058 2.440979 3.127724 2.064777 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 -1.159091 -0.862531 0.216852 2 6 0 -0.172258 -1.381015 -0.590937 3 6 0 -0.577616 1.396185 -0.420402 4 6 0 -1.336144 0.528295 0.332216 5 1 0 -1.707181 -1.543448 0.881077 6 1 0 -1.992732 0.868979 1.143798 7 1 0 -0.557860 2.463820 -0.162478 8 1 0 0.048390 -2.456949 -0.584428 9 6 0 1.417969 0.809169 0.093618 10 1 0 1.841970 1.135581 -0.866352 11 1 0 1.320176 1.597996 0.850554 12 6 0 1.474696 -0.532848 0.430703 13 1 0 2.130750 -1.228022 -0.112851 14 1 0 1.187495 -0.850845 1.442931 15 1 0 -0.319682 1.137971 -1.452239 16 1 0 0.163334 -0.868616 -1.512308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4209806 3.8380493 2.4764357 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3831381198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115785475887 A.U. after 13 cycles Convg = 0.4768D-08 -V/T = 1.0054 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 0.000340345 0.005273230 -0.002384754 2 6 0.006444041 -0.000966261 -0.003363944 3 6 -0.006653894 0.000806752 -0.003085277 4 6 0.001462999 -0.012204533 -0.001122063 5 1 -0.003742094 0.000055118 0.000871628 6 1 -0.001646735 0.004145527 0.001981279 7 1 0.001136914 0.001207123 -0.001637768 8 1 -0.000981294 -0.001031531 0.001285382 9 6 0.002500728 -0.006338762 0.005450208 10 1 0.000799404 0.001025326 0.001182574 11 1 -0.001153967 -0.002049624 0.002117589 12 6 -0.001222565 0.009584123 0.000070638 13 1 0.000069201 0.000460946 -0.001971537 14 1 0.000742802 -0.000541818 0.000783059 15 1 0.004456070 0.002708132 -0.000608652 16 1 -0.002551956 -0.002133748 0.000431638 ------------------------------------------------------------------- Cartesian Forces: Max 0.012204533 RMS 0.003442545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007363818 RMS 0.001604203 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16049 -0.00007 0.00239 0.00559 0.00878 Eigenvalues --- 0.01023 0.01058 0.01269 0.01486 0.01736 Eigenvalues --- 0.01916 0.01953 0.02285 0.02875 0.02945 Eigenvalues --- 0.03190 0.03314 0.03528 0.04014 0.04554 Eigenvalues --- 0.04914 0.05092 0.05335 0.05790 0.06735 Eigenvalues --- 0.06903 0.12305 0.14723 0.23856 0.27122 Eigenvalues --- 0.29939 0.31035 0.31681 0.32199 0.33363 Eigenvalues --- 0.37182 0.37745 0.40063 0.40405 0.42023 Eigenvalues --- 0.46076 0.47394 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.56414 -0.45814 -0.25151 0.24263 0.21644 R14 R7 R1 D3 A38 1 0.20899 0.20415 0.17282 -0.14007 -0.12607 RFO step: Lambda0=7.482066839D-05 Lambda=-5.77053858D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.06176440 RMS(Int)= 0.00274521 Iteration 2 RMS(Cart)= 0.00269171 RMS(Int)= 0.00111537 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00111537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60151 0.00384 0.00000 -0.00024 0.00034 2.60185 R2 2.65844 -0.00452 0.00000 -0.02335 -0.02235 2.63609 R3 2.07461 0.00216 0.00000 0.00279 0.00279 2.07740 R4 2.07557 0.00061 0.00000 0.00111 0.00111 2.07669 R5 3.99783 0.00189 0.00000 -0.03611 -0.03587 3.96196 R6 2.09077 -0.00154 0.00000 -0.00084 -0.00111 2.08967 R7 2.60140 0.00214 0.00000 0.00376 0.00422 2.60562 R8 2.07591 0.00012 0.00000 0.00266 0.00266 2.07858 R9 4.04912 0.00469 0.00000 0.02793 0.02749 4.07660 R10 2.06827 0.00247 0.00000 0.02006 0.01999 2.08826 R11 2.07512 0.00203 0.00000 0.00404 0.00404 2.07916 R12 2.07686 0.00087 0.00000 0.00195 0.00195 2.07881 R13 2.07420 0.00085 0.00000 0.00536 0.00536 2.07956 R14 2.61702 -0.00736 0.00000 -0.01333 -0.01360 2.60342 R15 4.43873 0.00140 0.00000 0.04363 0.04333 4.48207 R16 4.98833 0.00192 0.00000 0.15920 0.15788 5.14620 R17 2.07795 -0.00017 0.00000 0.00082 0.00082 2.07877 R18 2.07716 0.00006 0.00000 -0.00132 -0.00132 2.07584 R19 4.47498 -0.00068 0.00000 0.00977 0.01089 4.48588 A1 2.10678 -0.00003 0.00000 -0.00247 -0.00342 2.10336 A2 2.07065 0.00312 0.00000 0.04072 0.03979 2.11044 A3 2.09526 -0.00317 0.00000 -0.04712 -0.04717 2.04809 A4 2.10536 -0.00017 0.00000 -0.01913 -0.01871 2.08666 A5 1.69481 -0.00054 0.00000 0.01104 0.01019 1.70500 A6 2.13135 -0.00038 0.00000 -0.02735 -0.02624 2.10511 A7 1.80646 0.00053 0.00000 -0.00887 -0.00921 1.79725 A8 1.97978 0.00090 0.00000 0.03700 0.03541 2.01519 A9 2.08780 0.00015 0.00000 -0.00517 -0.00483 2.08296 A10 1.78166 -0.00037 0.00000 -0.02156 -0.02192 1.75974 A11 2.09041 0.00301 0.00000 0.05958 0.05999 2.15040 A12 1.76520 0.00086 0.00000 0.01042 0.01133 1.77653 A13 2.03354 -0.00259 0.00000 -0.05164 -0.05230 1.98123 A14 2.10496 0.00094 0.00000 0.00913 0.00835 2.11331 A15 2.02928 0.00399 0.00000 0.06601 0.06526 2.09454 A16 2.13878 -0.00498 0.00000 -0.08201 -0.08167 2.05711 A17 1.63925 0.00046 0.00000 -0.02783 -0.02693 1.61232 A18 1.45611 0.00116 0.00000 0.05436 0.05733 1.51344 A19 1.94124 -0.00103 0.00000 -0.01504 -0.01847 1.92276 A20 1.14343 -0.00073 0.00000 -0.03997 -0.03902 1.10440 A21 2.00787 0.00020 0.00000 0.01242 0.01307 2.02093 A22 2.07672 0.00033 0.00000 0.00696 0.00758 2.08430 A23 1.23341 -0.00053 0.00000 -0.01745 -0.01633 1.21708 A24 1.41086 0.00111 0.00000 0.06982 0.06883 1.47969 A25 2.13203 -0.00072 0.00000 -0.02259 -0.02390 2.10813 A26 1.86225 0.00086 0.00000 0.06617 0.06866 1.93090 A27 2.55708 0.00002 0.00000 -0.02277 -0.02641 2.53067 A28 1.90302 0.00028 0.00000 -0.03479 -0.03713 1.86589 A29 0.84594 0.00050 0.00000 -0.01629 -0.01435 0.83159 A30 1.81221 0.00251 0.00000 0.05164 0.05053 1.86274 A31 1.54309 -0.00129 0.00000 -0.04207 -0.04120 1.50189 A32 1.69644 -0.00090 0.00000 -0.03636 -0.03619 1.66026 A33 2.11386 -0.00012 0.00000 -0.01356 -0.01230 2.10157 A34 2.08725 -0.00019 0.00000 0.01873 0.01820 2.10544 A35 2.01330 0.00013 0.00000 0.00319 0.00221 2.01551 A36 1.40520 -0.00104 0.00000 -0.06956 -0.06962 1.33558 A37 2.17716 -0.00122 0.00000 -0.03160 -0.03338 2.14378 A38 1.50264 0.00013 0.00000 -0.04420 -0.04542 1.45721 D1 3.00670 -0.00085 0.00000 -0.01148 -0.01282 2.99387 D2 1.08127 -0.00107 0.00000 -0.00145 -0.00194 1.07933 D3 -0.54441 0.00039 0.00000 -0.03095 -0.03123 -0.57565 D4 0.02020 0.00001 0.00000 0.05770 0.05819 0.07839 D5 -1.90523 -0.00022 0.00000 0.06773 0.06907 -1.83615 D6 2.75227 0.00125 0.00000 0.03823 0.03978 2.79205 D7 0.06683 -0.00040 0.00000 -0.00662 -0.00734 0.05948 D8 -2.92588 0.00038 0.00000 0.05040 0.05206 -2.87382 D9 3.05115 -0.00071 0.00000 -0.06894 -0.06832 2.98282 D10 0.05844 0.00007 0.00000 -0.01191 -0.00892 0.04952 D11 -1.27477 0.00029 0.00000 0.07620 0.07725 -1.19752 D12 2.88422 0.00047 0.00000 0.09554 0.09653 2.98076 D13 0.87085 0.00053 0.00000 0.09871 0.09820 0.96905 D14 2.84572 0.00051 0.00000 0.09540 0.09644 2.94216 D15 0.72153 0.00069 0.00000 0.11473 0.11573 0.83725 D16 -1.29185 0.00074 0.00000 0.11791 0.11739 -1.17446 D17 1.30809 0.00047 0.00000 0.02616 0.02462 1.33271 D18 -2.21619 0.00142 0.00000 -0.00291 -0.00401 -2.22020 D19 -2.89844 -0.00054 0.00000 -0.02652 -0.02698 -2.92541 D20 0.08470 -0.00055 0.00000 -0.07370 -0.07248 0.01222 D21 -0.97117 0.00033 0.00000 -0.03076 -0.03001 -1.00119 D22 2.01196 0.00032 0.00000 -0.07794 -0.07552 1.93644 D23 0.65381 -0.00151 0.00000 -0.02210 -0.02264 0.63117 D24 -2.64624 -0.00151 0.00000 -0.06928 -0.06815 -2.71438 D25 2.65660 0.00017 0.00000 0.09691 0.09670 2.75330 D26 -1.62324 0.00036 0.00000 0.11328 0.11285 -1.51039 D27 0.50615 -0.00008 0.00000 0.10830 0.10707 0.61322 D28 1.29393 -0.00072 0.00000 0.01261 0.01174 1.30568 D29 -1.46464 0.00053 0.00000 0.08712 0.08743 -1.37721 D30 0.53871 0.00072 0.00000 0.10350 0.10358 0.64229 D31 2.66810 0.00028 0.00000 0.09852 0.09780 2.76591 D32 -2.82730 -0.00036 0.00000 0.00282 0.00248 -2.82483 D33 0.44339 -0.00028 0.00000 -0.10737 -0.10791 0.33548 D34 2.12974 -0.00028 0.00000 -0.12975 -0.13029 1.99944 D35 -1.41979 -0.00076 0.00000 -0.10522 -0.10599 -1.52577 D36 -1.43111 -0.00034 0.00000 -0.06517 -0.06506 -1.49616 D37 0.25524 -0.00034 0.00000 -0.08755 -0.08744 0.16780 D38 2.98890 -0.00082 0.00000 -0.06302 -0.06313 2.92577 D39 2.11350 0.00017 0.00000 -0.05892 -0.05895 2.05455 D40 -2.48334 0.00017 0.00000 -0.08130 -0.08133 -2.56467 D41 0.25032 -0.00031 0.00000 -0.05677 -0.05702 0.19330 D42 -0.07104 -0.00074 0.00000 -0.10104 -0.10103 -0.17207 D43 1.61530 -0.00075 0.00000 -0.12342 -0.12341 1.49189 D44 -1.93422 -0.00123 0.00000 -0.09889 -0.09910 -2.03332 D45 -1.58834 -0.00029 0.00000 -0.05513 -0.05535 -1.64369 D46 2.97388 -0.00044 0.00000 0.00071 0.00202 2.97590 D47 -1.17611 0.00184 0.00000 0.12542 0.12272 -1.05339 D48 -2.04848 -0.00207 0.00000 -0.08587 -0.08580 -2.13428 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.194272 0.001800 NO RMS Displacement 0.061904 0.001200 NO Predicted change in Energy=-3.780579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001043 0.021070 -0.187779 2 6 0 0.355669 -0.184183 -0.074240 3 6 0 -0.714465 2.407875 0.045091 4 6 0 -1.533166 1.307096 -0.093459 5 1 0 -1.705580 -0.821568 -0.142176 6 1 0 -2.612617 1.445451 0.068357 7 1 0 -1.156029 3.376754 0.321050 8 1 0 0.745320 -1.209748 -0.010626 9 6 0 0.363587 1.887707 1.839789 10 1 0 1.195826 2.562448 1.590327 11 1 0 -0.470300 2.341414 2.396371 12 6 0 0.584289 0.528554 1.884175 13 1 0 1.607528 0.128493 1.829236 14 1 0 -0.163971 -0.145997 2.322080 15 1 0 0.269206 2.496771 -0.450539 16 1 0 1.072486 0.574983 -0.438441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376840 0.000000 3 C 2.415200 2.806812 0.000000 4 C 1.394960 2.406654 1.378833 0.000000 5 H 1.099314 2.158616 3.383294 2.136191 0.000000 6 H 2.166018 3.389213 2.128328 1.100246 2.450798 7 H 3.397579 3.888671 1.099936 2.144186 4.259400 8 H 2.143847 1.098935 3.901445 3.396007 2.484935 9 C 3.075317 2.820691 2.157246 2.769878 3.943324 10 H 3.800855 3.319734 2.461881 3.443608 4.782393 11 H 3.513334 3.628331 2.364858 2.898060 4.239645 12 C 2.657783 2.096581 2.932719 3.000130 3.342518 13 H 3.299171 2.299595 3.710849 3.866499 3.970613 14 H 2.651036 2.452312 3.465542 3.133847 2.984210 15 H 2.794936 2.708614 1.105062 2.188921 3.873789 16 H 2.160828 1.105804 2.605089 2.728447 3.123425 6 7 8 9 10 6 H 0.000000 7 H 2.432167 0.000000 8 H 4.281595 4.976057 0.000000 9 C 3.491611 2.614012 3.628220 0.000000 10 H 4.250683 2.793811 4.122557 1.100059 0.000000 11 H 3.288149 2.418494 4.458937 1.100455 1.864011 12 C 3.789209 3.685690 2.576411 1.377671 2.144073 13 H 4.758644 4.523612 2.432979 2.154607 2.480063 14 H 3.688880 4.171100 2.720275 2.155661 3.117721 15 H 3.111178 1.844184 3.762777 2.371807 2.242336 16 H 3.820280 3.659648 1.864224 2.723254 2.842732 11 12 13 14 15 11 H 0.000000 12 C 2.158927 0.000000 13 H 3.088046 1.100038 0.000000 14 H 2.507303 1.098487 1.859153 0.000000 15 H 2.945489 3.069861 3.549256 3.854774 0.000000 16 H 3.679215 2.373823 2.372336 3.109520 2.082948 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 -1.167251 -0.847026 0.234772 2 6 0 -0.196884 -1.388458 -0.578204 3 6 0 -0.565856 1.390853 -0.445972 4 6 0 -1.325231 0.536043 0.324632 5 1 0 -1.688837 -1.464362 0.979981 6 1 0 -1.913986 0.970394 1.146366 7 1 0 -0.561093 2.465883 -0.213277 8 1 0 0.008193 -2.467145 -0.533101 9 6 0 1.425490 0.804156 0.140576 10 1 0 1.865502 1.204720 -0.784662 11 1 0 1.323283 1.519200 0.970797 12 6 0 1.470140 -0.551931 0.379346 13 1 0 2.073943 -1.210700 -0.262159 14 1 0 1.225152 -0.953871 1.371868 15 1 0 -0.264434 1.163155 -1.484461 16 1 0 0.089830 -0.889098 -1.522258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4158068 3.8548437 2.4811700 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4407178509 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114050149892 A.U. after 13 cycles Convg = 0.6491D-08 -V/T = 1.0053 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 -0.004864550 -0.002301909 0.001767363 2 6 0.002570199 -0.003622821 -0.008019778 3 6 0.001383485 0.005335521 -0.004191131 4 6 0.001723660 0.010553322 0.002286844 5 1 0.000486362 -0.002993794 -0.001319012 6 1 -0.002017533 -0.002976819 -0.001384901 7 1 0.000255453 0.000137276 0.000314394 8 1 0.001197444 0.000375201 0.000857768 9 6 -0.001098190 0.000763692 0.004249163 10 1 -0.000654844 0.000732598 0.001234502 11 1 0.000226392 -0.000588006 -0.001261897 12 6 0.002992643 0.000769609 -0.000408612 13 1 0.001237307 -0.000076985 0.001540166 14 1 0.000248161 0.000148472 0.001787049 15 1 -0.003171387 -0.002894083 0.001496948 16 1 -0.000514605 -0.003361275 0.001051133 ------------------------------------------------------------------- Cartesian Forces: Max 0.010553322 RMS 0.002837633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007505754 RMS 0.001463982 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16020 -0.00503 0.00338 0.00621 0.00924 Eigenvalues --- 0.01034 0.01081 0.01269 0.01558 0.01730 Eigenvalues --- 0.01915 0.01958 0.02304 0.02862 0.02946 Eigenvalues --- 0.03265 0.03352 0.03574 0.04003 0.04569 Eigenvalues --- 0.04922 0.05120 0.05686 0.05911 0.06706 Eigenvalues --- 0.07074 0.12294 0.14828 0.23854 0.27234 Eigenvalues --- 0.29929 0.31035 0.31673 0.32201 0.33434 Eigenvalues --- 0.37187 0.37744 0.40095 0.40424 0.42034 Eigenvalues --- 0.46366 0.47393 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.56312 -0.45692 -0.24811 0.24377 0.22417 R14 R7 R1 D3 A38 1 0.20840 0.20091 0.17795 -0.13864 -0.12364 RFO step: Lambda0=1.415277510D-04 Lambda=-7.71082017D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.05910978 RMS(Int)= 0.00285419 Iteration 2 RMS(Cart)= 0.00258729 RMS(Int)= 0.00159266 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00159266 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60185 0.00466 0.00000 0.03831 0.03887 2.64072 R2 2.63609 0.00751 0.00000 0.00164 0.00243 2.63852 R3 2.07740 0.00193 0.00000 0.00549 0.00549 2.08289 R4 2.07669 0.00012 0.00000 -0.00309 -0.00309 2.07360 R5 3.96196 0.00430 0.00000 0.04414 0.04494 4.00690 R6 2.08967 -0.00238 0.00000 -0.02325 -0.02313 2.06654 R7 2.60562 0.00055 0.00000 0.01522 0.01553 2.62115 R8 2.07858 0.00010 0.00000 -0.00290 -0.00290 2.07567 R9 4.07660 0.00268 0.00000 -0.03958 -0.04049 4.03611 R10 2.08826 -0.00295 0.00000 -0.00550 -0.00264 2.08562 R11 2.07916 0.00140 0.00000 0.00358 0.00358 2.08275 R12 2.07881 -0.00033 0.00000 -0.00083 -0.00083 2.07798 R13 2.07956 -0.00105 0.00000 -0.00037 -0.00037 2.07919 R14 2.60342 0.00147 0.00000 0.01436 0.01422 2.61764 R15 4.48207 -0.00004 0.00000 0.00567 0.00355 4.48561 R16 5.14620 0.00208 0.00000 0.09237 0.09197 5.23817 R17 2.07877 0.00110 0.00000 0.00256 0.00256 2.08133 R18 2.07584 0.00045 0.00000 0.00243 0.00243 2.07827 R19 4.48588 0.00018 0.00000 -0.03911 -0.03869 4.44719 A1 2.10336 -0.00104 0.00000 0.00297 0.00303 2.10639 A2 2.11044 -0.00159 0.00000 -0.10228 -0.10379 2.00665 A3 2.04809 0.00275 0.00000 0.11095 0.11080 2.15889 A4 2.08666 0.00114 0.00000 0.01366 0.01349 2.10015 A5 1.70500 0.00026 0.00000 0.00286 0.00128 1.70628 A6 2.10511 -0.00012 0.00000 -0.01262 -0.01145 2.09366 A7 1.79725 -0.00010 0.00000 -0.01946 -0.01861 1.77864 A8 2.01519 -0.00059 0.00000 0.01976 0.01778 2.03297 A9 2.08296 0.00039 0.00000 0.01425 0.01419 2.09715 A10 1.75974 -0.00019 0.00000 -0.01575 -0.01686 1.74288 A11 2.15040 -0.00259 0.00000 -0.04034 -0.03916 2.11125 A12 1.77653 0.00024 0.00000 -0.00529 -0.00332 1.77322 A13 1.98123 0.00240 0.00000 0.02510 0.02413 2.00537 A14 2.11331 0.00052 0.00000 0.00418 0.00431 2.11763 A15 2.09454 -0.00363 0.00000 -0.09362 -0.09472 1.99982 A16 2.05711 0.00322 0.00000 0.09686 0.09698 2.15409 A17 1.61232 -0.00089 0.00000 -0.01851 -0.01909 1.59323 A18 1.51344 -0.00092 0.00000 0.03570 0.04099 1.55444 A19 1.92276 0.00190 0.00000 0.01967 0.01599 1.93875 A20 1.10440 0.00131 0.00000 -0.01047 -0.00904 1.09536 A21 2.02093 -0.00038 0.00000 -0.00210 -0.00158 2.01936 A22 2.08430 -0.00060 0.00000 0.01056 0.01102 2.09532 A23 1.21708 0.00067 0.00000 0.03005 0.03361 1.25069 A24 1.47969 0.00062 0.00000 0.09904 0.09861 1.57830 A25 2.10813 0.00088 0.00000 -0.02350 -0.02536 2.08277 A26 1.93090 -0.00082 0.00000 0.07425 0.07459 2.00550 A27 2.53067 -0.00017 0.00000 -0.03696 -0.04116 2.48951 A28 1.86589 0.00008 0.00000 -0.05444 -0.05621 1.80968 A29 0.83159 0.00065 0.00000 -0.02822 -0.02638 0.80521 A30 1.86274 -0.00026 0.00000 0.01996 0.01809 1.88084 A31 1.50189 0.00085 0.00000 0.02065 0.02098 1.52287 A32 1.66026 0.00054 0.00000 -0.00442 -0.00293 1.65733 A33 2.10157 0.00020 0.00000 -0.00205 -0.00193 2.09963 A34 2.10544 -0.00067 0.00000 -0.00902 -0.00960 2.09584 A35 2.01551 0.00010 0.00000 -0.00221 -0.00239 2.01312 A36 1.33558 0.00068 0.00000 -0.02006 -0.01937 1.31621 A37 2.14378 -0.00007 0.00000 -0.00262 -0.00368 2.14010 A38 1.45721 0.00155 0.00000 0.00378 0.00243 1.45964 D1 2.99387 -0.00015 0.00000 -0.02817 -0.02986 2.96401 D2 1.07933 -0.00060 0.00000 -0.01139 -0.01294 1.06640 D3 -0.57565 0.00087 0.00000 0.03211 0.03124 -0.54441 D4 0.07839 -0.00113 0.00000 -0.10329 -0.10107 -0.02269 D5 -1.83615 -0.00158 0.00000 -0.08652 -0.08415 -1.92030 D6 2.79205 -0.00011 0.00000 -0.04302 -0.03997 2.75208 D7 0.05948 -0.00012 0.00000 -0.01572 -0.01685 0.04263 D8 -2.87382 -0.00111 0.00000 -0.06888 -0.06711 -2.94093 D9 2.98282 0.00030 0.00000 0.03039 0.03250 3.01533 D10 0.04952 -0.00069 0.00000 -0.02276 -0.01775 0.03177 D11 -1.19752 0.00137 0.00000 0.11217 0.11283 -1.08469 D12 2.98076 0.00092 0.00000 0.10601 0.10590 3.08666 D13 0.96905 0.00079 0.00000 0.10670 0.10677 1.07582 D14 2.94216 0.00008 0.00000 0.10252 0.10365 3.04582 D15 0.83725 -0.00037 0.00000 0.09635 0.09672 0.93397 D16 -1.17446 -0.00050 0.00000 0.09704 0.09759 -1.07687 D17 1.33271 -0.00089 0.00000 -0.04217 -0.04197 1.29074 D18 -2.22020 0.00049 0.00000 0.01475 0.01620 -2.20400 D19 -2.92541 0.00029 0.00000 -0.01982 -0.01959 -2.94500 D20 0.01222 0.00048 0.00000 0.01042 0.01206 0.02428 D21 -1.00119 0.00062 0.00000 -0.03096 -0.02930 -1.03049 D22 1.93644 0.00081 0.00000 -0.00072 0.00234 1.93878 D23 0.63117 -0.00087 0.00000 -0.02323 -0.02303 0.60813 D24 -2.71438 -0.00068 0.00000 0.00702 0.00861 -2.70577 D25 2.75330 0.00049 0.00000 0.12858 0.12797 2.88126 D26 -1.51039 0.00013 0.00000 0.12794 0.12761 -1.38278 D27 0.61322 0.00102 0.00000 0.11990 0.12025 0.73347 D28 1.30568 -0.00080 0.00000 0.00883 0.00790 1.31357 D29 -1.37721 0.00093 0.00000 0.13619 0.13591 -1.24130 D30 0.64229 0.00057 0.00000 0.13555 0.13554 0.77784 D31 2.76591 0.00146 0.00000 0.12751 0.12818 2.89409 D32 -2.82483 -0.00036 0.00000 0.01644 0.01584 -2.80899 D33 0.33548 -0.00087 0.00000 -0.12561 -0.12798 0.20749 D34 1.99944 0.00007 0.00000 -0.08897 -0.09184 1.90760 D35 -1.52577 -0.00103 0.00000 -0.12973 -0.13224 -1.65801 D36 -1.49616 -0.00073 0.00000 -0.12122 -0.12067 -1.61683 D37 0.16780 0.00021 0.00000 -0.08458 -0.08453 0.08327 D38 2.92577 -0.00089 0.00000 -0.12534 -0.12493 2.80085 D39 2.05455 -0.00037 0.00000 -0.07881 -0.07844 1.97611 D40 -2.56467 0.00058 0.00000 -0.04216 -0.04230 -2.60697 D41 0.19330 -0.00053 0.00000 -0.08293 -0.08270 0.11060 D42 -0.17207 -0.00002 0.00000 -0.11202 -0.10940 -0.28147 D43 1.49189 0.00093 0.00000 -0.07538 -0.07326 1.41863 D44 -2.03332 -0.00018 0.00000 -0.11615 -0.11366 -2.14698 D45 -1.64369 -0.00080 0.00000 -0.03170 -0.03132 -1.67502 D46 2.97590 0.00070 0.00000 0.03864 0.04011 3.01601 D47 -1.05339 0.00085 0.00000 0.17075 0.16730 -0.88609 D48 -2.13428 0.00122 0.00000 -0.02195 -0.02179 -2.15607 Item Value Threshold Converged? Maximum Force 0.007506 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.213441 0.001800 NO RMS Displacement 0.059149 0.001200 NO Predicted change in Energy=-4.335436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051239 0.047114 -0.175823 2 6 0 0.318720 -0.214032 -0.087696 3 6 0 -0.674264 2.434065 0.042882 4 6 0 -1.534792 1.353848 -0.085724 5 1 0 -1.696963 -0.846065 -0.163330 6 1 0 -2.627867 1.431100 0.032326 7 1 0 -1.069268 3.427102 0.296514 8 1 0 0.681175 -1.245283 0.008320 9 6 0 0.323157 1.893666 1.852537 10 1 0 1.113638 2.635312 1.667426 11 1 0 -0.547586 2.255757 2.419345 12 6 0 0.629285 0.542813 1.868489 13 1 0 1.674593 0.208778 1.774583 14 1 0 -0.051023 -0.170883 2.355648 15 1 0 0.309399 2.439195 -0.457568 16 1 0 1.039778 0.524633 -0.448713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397409 0.000000 3 C 2.426413 2.831163 0.000000 4 C 1.396243 2.427706 1.387053 0.000000 5 H 1.102217 2.113803 3.442047 2.207247 0.000000 6 H 2.108198 3.376868 2.196045 1.102142 2.467862 7 H 3.412880 3.915608 1.098399 2.158982 4.343433 8 H 2.169207 1.097302 3.921226 3.416846 2.417515 9 C 3.068055 2.864772 2.135820 2.738655 3.956100 10 H 3.844871 3.439639 2.424095 3.424890 4.834370 11 H 3.444803 3.624306 2.386507 2.839610 4.196733 12 C 2.692413 2.120360 2.934095 3.026542 3.386547 13 H 3.355649 2.342060 3.669853 3.882278 4.029341 14 H 2.730622 2.471538 3.538794 3.238313 3.083867 15 H 2.766364 2.678900 1.103662 2.171931 3.860699 16 H 2.162139 1.093565 2.612573 2.729060 3.074086 6 7 8 9 10 6 H 0.000000 7 H 2.546183 0.000000 8 H 4.255979 4.997829 0.000000 9 C 3.497953 2.590652 3.658185 0.000000 10 H 4.257057 2.696556 4.242485 1.099621 0.000000 11 H 3.271924 2.480043 4.424949 1.100261 1.862554 12 C 3.843122 3.698015 2.580738 1.385198 2.157215 13 H 4.800072 4.480075 2.494164 2.161321 2.492834 14 H 3.821556 4.268764 2.683355 2.157659 3.115255 15 H 3.143848 1.856159 3.732378 2.373684 2.280541 16 H 3.808503 3.664391 1.862815 2.771921 2.989727 11 12 13 14 15 11 H 0.000000 12 C 2.150033 0.000000 13 H 3.089324 1.101394 0.000000 14 H 2.477743 1.099775 1.859981 0.000000 15 H 3.007441 3.018134 3.438170 3.854425 0.000000 16 H 3.707056 2.353351 2.333623 3.088370 2.049165 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 -1.235866 -0.744707 0.264239 2 6 0 -0.319673 -1.398459 -0.563981 3 6 0 -0.448059 1.428353 -0.473765 4 6 0 -1.275983 0.649789 0.321406 5 1 0 -1.789416 -1.401208 0.955232 6 1 0 -1.888138 1.057581 1.142191 7 1 0 -0.359119 2.507172 -0.287436 8 1 0 -0.176514 -2.483445 -0.484104 9 6 0 1.458112 0.721040 0.180411 10 1 0 1.953778 1.179779 -0.687367 11 1 0 1.369038 1.359796 1.071832 12 6 0 1.454304 -0.656131 0.329262 13 1 0 2.012376 -1.292745 -0.375257 14 1 0 1.258927 -1.103553 1.314729 15 1 0 -0.177741 1.109381 -1.495164 16 1 0 -0.000199 -0.932072 -1.500092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628966 3.8392696 2.4550174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1024491404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114241528345 A.U. after 14 cycles Convg = 0.5975D-08 -V/T = 1.0053 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 0.025196249 -0.009727721 -0.000334998 2 6 -0.017629325 0.005388965 0.003240679 3 6 -0.005225041 -0.006755122 -0.000090029 4 6 0.000463944 -0.004595563 -0.000689413 5 1 -0.006921613 0.006448682 0.000468941 6 1 0.000849698 0.007731391 0.000907732 7 1 -0.000156861 -0.000391917 -0.000129973 8 1 0.000025652 0.000301158 -0.000745954 9 6 -0.001261045 -0.003550029 0.002681329 10 1 -0.000239634 -0.000147028 0.000328990 11 1 -0.000011260 0.000695848 -0.001035889 12 6 0.001977977 0.003305141 -0.002800992 13 1 -0.000309400 0.000538595 0.001017036 14 1 0.000369415 0.000330032 -0.000883506 15 1 -0.002177124 0.000028876 0.001067356 16 1 0.005048368 0.000398690 -0.003001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.025196249 RMS 0.005430131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012471442 RMS 0.002444201 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16004 -0.00776 0.00352 0.00702 0.00943 Eigenvalues --- 0.01053 0.01085 0.01283 0.01552 0.01801 Eigenvalues --- 0.01947 0.02000 0.02457 0.02921 0.02988 Eigenvalues --- 0.03277 0.03465 0.03987 0.04279 0.04643 Eigenvalues --- 0.04954 0.05370 0.05754 0.06677 0.07023 Eigenvalues --- 0.07856 0.12441 0.14976 0.23939 0.27515 Eigenvalues --- 0.30063 0.31039 0.31684 0.32257 0.33460 Eigenvalues --- 0.37211 0.37744 0.40136 0.40443 0.42043 Eigenvalues --- 0.46840 0.47490 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.56378 -0.45929 -0.24815 0.24430 0.22035 R14 R7 R1 D3 A38 1 0.20780 0.19520 0.17793 -0.14086 -0.12508 RFO step: Lambda0=1.017022564D-04 Lambda=-1.25866224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.05279413 RMS(Int)= 0.00257163 Iteration 2 RMS(Cart)= 0.00256517 RMS(Int)= 0.00067521 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00067521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64072 -0.01247 0.00000 -0.04457 -0.04418 2.59654 R2 2.63852 0.00026 0.00000 0.03346 0.03371 2.67223 R3 2.08289 -0.00117 0.00000 -0.00114 -0.00114 2.08175 R4 2.07360 -0.00034 0.00000 0.00156 0.00156 2.07516 R5 4.00690 -0.00111 0.00000 0.01886 0.01916 4.02606 R6 2.06654 0.00312 0.00000 0.02112 0.02187 2.08841 R7 2.62115 -0.00905 0.00000 -0.01801 -0.01817 2.60299 R8 2.07567 -0.00033 0.00000 -0.00066 -0.00066 2.07501 R9 4.03611 -0.00109 0.00000 -0.07864 -0.07881 3.95731 R10 2.08562 -0.00178 0.00000 -0.00321 -0.00229 2.08333 R11 2.08275 -0.00020 0.00000 -0.00066 -0.00066 2.08208 R12 2.07798 -0.00033 0.00000 -0.00033 -0.00033 2.07765 R13 2.07919 -0.00030 0.00000 -0.00182 -0.00182 2.07737 R14 2.61764 -0.00396 0.00000 -0.00159 -0.00124 2.61640 R15 4.48561 -0.00086 0.00000 -0.00604 -0.00598 4.47963 R16 5.23817 0.00071 0.00000 0.12716 0.12620 5.36437 R17 2.08133 -0.00054 0.00000 -0.00050 -0.00050 2.08084 R18 2.07827 -0.00083 0.00000 -0.00062 -0.00062 2.07765 R19 4.44719 0.00094 0.00000 0.01846 0.01816 4.46535 A1 2.10639 0.00081 0.00000 0.00463 0.00503 2.11142 A2 2.00665 0.00922 0.00000 0.13323 0.13326 2.13991 A3 2.15889 -0.01002 0.00000 -0.13599 -0.13649 2.02240 A4 2.10015 0.00011 0.00000 0.00742 0.00730 2.10745 A5 1.70628 0.00021 0.00000 0.00160 0.00080 1.70708 A6 2.09366 0.00101 0.00000 0.03000 0.03096 2.12462 A7 1.77864 -0.00007 0.00000 -0.00362 -0.00247 1.77617 A8 2.03297 -0.00127 0.00000 -0.03520 -0.03604 1.99693 A9 2.09715 -0.00024 0.00000 -0.00076 -0.00061 2.09654 A10 1.74288 -0.00007 0.00000 -0.00604 -0.00696 1.73592 A11 2.11125 0.00053 0.00000 -0.01792 -0.01747 2.09377 A12 1.77322 0.00013 0.00000 -0.00385 -0.00362 1.76959 A13 2.00537 -0.00049 0.00000 0.00929 0.00858 2.01395 A14 2.11763 0.00045 0.00000 -0.00974 -0.00987 2.10776 A15 1.99982 0.00779 0.00000 0.07966 0.07983 2.07965 A16 2.15409 -0.00828 0.00000 -0.06759 -0.06776 2.08634 A17 1.59323 0.00048 0.00000 -0.01342 -0.01366 1.57956 A18 1.55444 0.00032 0.00000 0.01184 0.01359 1.56802 A19 1.93875 -0.00126 0.00000 0.00499 0.00335 1.94210 A20 1.09536 -0.00123 0.00000 -0.00108 -0.00052 1.09484 A21 2.01936 -0.00028 0.00000 -0.00430 -0.00405 2.01531 A22 2.09532 -0.00013 0.00000 -0.00269 -0.00236 2.09296 A23 1.25069 0.00044 0.00000 0.01981 0.02097 1.27166 A24 1.57830 -0.00018 0.00000 0.05319 0.05334 1.63164 A25 2.08277 0.00062 0.00000 0.00519 0.00467 2.08744 A26 2.00550 -0.00018 0.00000 0.02855 0.02820 2.03370 A27 2.48951 -0.00014 0.00000 -0.03115 -0.03177 2.45774 A28 1.80968 -0.00080 0.00000 -0.04149 -0.04193 1.76774 A29 0.80521 -0.00084 0.00000 -0.01339 -0.01235 0.79287 A30 1.88084 0.00056 0.00000 0.01292 0.01109 1.89193 A31 1.52287 0.00091 0.00000 0.03511 0.03540 1.55828 A32 1.65733 -0.00108 0.00000 -0.02372 -0.02241 1.63492 A33 2.09963 0.00023 0.00000 -0.00372 -0.00390 2.09573 A34 2.09584 -0.00044 0.00000 -0.00673 -0.00688 2.08896 A35 2.01312 0.00007 0.00000 0.00099 0.00109 2.01421 A36 1.31621 -0.00008 0.00000 -0.01135 -0.01055 1.30566 A37 2.14010 -0.00042 0.00000 -0.02207 -0.02303 2.11707 A38 1.45964 -0.00215 0.00000 -0.04227 -0.04268 1.41696 D1 2.96401 0.00026 0.00000 -0.01516 -0.01516 2.94885 D2 1.06640 0.00016 0.00000 -0.01439 -0.01522 1.05117 D3 -0.54441 -0.00047 0.00000 -0.01545 -0.01547 -0.55988 D4 -0.02269 0.00113 0.00000 -0.01583 -0.01655 -0.03924 D5 -1.92030 0.00103 0.00000 -0.01506 -0.01662 -1.93692 D6 2.75208 0.00039 0.00000 -0.01613 -0.01686 2.73521 D7 0.04263 -0.00059 0.00000 -0.01383 -0.01373 0.02890 D8 -2.94093 0.00038 0.00000 -0.02360 -0.02383 -2.96476 D9 3.01533 0.00034 0.00000 0.01295 0.01152 3.02685 D10 0.03177 0.00130 0.00000 0.00318 0.00142 0.03318 D11 -1.08469 0.00104 0.00000 0.07800 0.07839 -1.00630 D12 3.08666 0.00040 0.00000 0.06806 0.06786 -3.12867 D13 1.07582 0.00025 0.00000 0.06421 0.06436 1.14018 D14 3.04582 0.00087 0.00000 0.07063 0.07108 3.11690 D15 0.93397 0.00023 0.00000 0.06070 0.06055 0.99452 D16 -1.07687 0.00008 0.00000 0.05685 0.05706 -1.01981 D17 1.29074 0.00058 0.00000 -0.01836 -0.01771 1.27303 D18 -2.20400 0.00014 0.00000 -0.01058 -0.01019 -2.21418 D19 -2.94500 -0.00029 0.00000 -0.01705 -0.01646 -2.96146 D20 0.02428 0.00022 0.00000 0.00773 0.00737 0.03164 D21 -1.03049 -0.00027 0.00000 -0.02615 -0.02581 -1.05631 D22 1.93878 0.00025 0.00000 -0.00137 -0.00199 1.93680 D23 0.60813 0.00037 0.00000 0.00739 0.00732 0.61546 D24 -2.70577 0.00088 0.00000 0.03216 0.03115 -2.67463 D25 2.88126 -0.00008 0.00000 0.08414 0.08398 2.96524 D26 -1.38278 -0.00036 0.00000 0.08014 0.08014 -1.30264 D27 0.73347 0.00018 0.00000 0.09210 0.09212 0.82559 D28 1.31357 0.00039 0.00000 0.01742 0.01693 1.33051 D29 -1.24130 -0.00032 0.00000 0.07979 0.07960 -1.16170 D30 0.77784 -0.00060 0.00000 0.07579 0.07576 0.85360 D31 2.89409 -0.00005 0.00000 0.08775 0.08775 2.98183 D32 -2.80899 0.00016 0.00000 0.01307 0.01256 -2.79644 D33 0.20749 -0.00139 0.00000 -0.09730 -0.09803 0.10946 D34 1.90760 0.00017 0.00000 -0.04762 -0.04900 1.85860 D35 -1.65801 -0.00019 0.00000 -0.07297 -0.07400 -1.73201 D36 -1.61683 -0.00105 0.00000 -0.08214 -0.08162 -1.69845 D37 0.08327 0.00051 0.00000 -0.03246 -0.03259 0.05068 D38 2.80085 0.00015 0.00000 -0.05781 -0.05759 2.74325 D39 1.97611 -0.00149 0.00000 -0.07659 -0.07631 1.89980 D40 -2.60697 0.00007 0.00000 -0.02691 -0.02728 -2.63425 D41 0.11060 -0.00029 0.00000 -0.05226 -0.05228 0.05832 D42 -0.28147 -0.00099 0.00000 -0.08171 -0.08020 -0.36168 D43 1.41863 0.00057 0.00000 -0.03203 -0.03117 1.38746 D44 -2.14698 0.00021 0.00000 -0.05738 -0.05617 -2.20315 D45 -1.67502 0.00159 0.00000 0.00455 0.00427 -1.67074 D46 3.01601 0.00095 0.00000 0.04702 0.04716 3.06317 D47 -0.88609 -0.00020 0.00000 0.09602 0.09504 -0.79105 D48 -2.15607 0.00139 0.00000 0.01240 0.01250 -2.14358 Item Value Threshold Converged? Maximum Force 0.012471 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.185725 0.001800 NO RMS Displacement 0.052825 0.001200 NO Predicted change in Energy=-5.638952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032595 0.025573 -0.164446 2 6 0 0.313877 -0.238914 -0.093606 3 6 0 -0.652711 2.412685 0.052498 4 6 0 -1.519844 1.350012 -0.074583 5 1 0 -1.795245 -0.769240 -0.150489 6 1 0 -2.603417 1.517067 0.034536 7 1 0 -1.038072 3.412960 0.290526 8 1 0 0.678672 -1.268698 0.017555 9 6 0 0.274298 1.886871 1.855135 10 1 0 1.023871 2.678296 1.711712 11 1 0 -0.630002 2.186098 2.403913 12 6 0 0.663516 0.558171 1.850985 13 1 0 1.728246 0.295345 1.752173 14 1 0 0.036149 -0.194588 2.349527 15 1 0 0.322886 2.391683 -0.460497 16 1 0 1.067112 0.473798 -0.475723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374030 0.000000 3 C 2.426866 2.826060 0.000000 4 C 1.414081 2.426433 1.377441 0.000000 5 H 1.101616 2.175517 3.386921 2.138419 0.000000 6 H 2.175231 3.407417 2.146557 1.101791 2.431990 7 H 3.417809 3.912991 1.098048 2.149689 4.273008 8 H 2.153298 1.098129 3.914892 3.420468 2.529418 9 C 3.041563 2.884115 2.094118 2.689047 3.919243 10 H 3.845252 3.503338 2.373704 3.380189 4.827082 11 H 3.380298 3.606825 2.362416 2.762933 4.076369 12 C 2.687455 2.130499 2.899351 3.016933 3.437066 13 H 3.371713 2.385953 3.611230 3.872912 4.143483 14 H 2.740574 2.459268 3.542421 3.268518 3.151874 15 H 2.742891 2.656074 1.102449 2.151665 3.817593 16 H 2.169463 1.105140 2.645013 2.760617 3.137516 6 7 8 9 10 6 H 0.000000 7 H 2.471891 0.000000 8 H 4.304983 4.993960 0.000000 9 C 3.425285 2.549365 3.673940 0.000000 10 H 4.161561 2.609810 4.309071 1.099447 0.000000 11 H 3.155299 2.477522 4.398062 1.099297 1.859220 12 C 3.858992 3.671546 2.588271 1.384540 2.155037 13 H 4.817279 4.416837 2.560613 2.158129 2.485204 14 H 3.905925 4.290436 2.646629 2.152582 3.104170 15 H 3.094068 1.859905 3.708572 2.370517 2.300440 16 H 3.849878 3.695620 1.852161 2.838702 3.105891 11 12 13 14 15 11 H 0.000000 12 C 2.151526 0.000000 13 H 3.092094 1.101131 0.000000 14 H 2.472728 1.099445 1.860123 0.000000 15 H 3.025740 2.969975 3.356424 3.829786 0.000000 16 H 3.755592 2.362960 2.330765 3.080855 2.057277 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 -1.266614 -0.679516 0.276311 2 6 0 -0.422669 -1.398134 -0.535664 3 6 0 -0.343021 1.426565 -0.498982 4 6 0 -1.217064 0.733319 0.308979 5 1 0 -1.911124 -1.155572 1.032310 6 1 0 -1.782553 1.272427 1.085850 7 1 0 -0.189851 2.503451 -0.348766 8 1 0 -0.335262 -2.487721 -0.430563 9 6 0 1.468706 0.648748 0.206692 10 1 0 2.007827 1.123366 -0.625697 11 1 0 1.372567 1.258364 1.116405 12 6 0 1.420226 -0.731777 0.300237 13 1 0 1.960544 -1.353697 -0.430353 14 1 0 1.231054 -1.205256 1.274307 15 1 0 -0.114380 1.053167 -1.510759 16 1 0 -0.076200 -1.003754 -1.508165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3623648 3.8948588 2.4738606 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3310995933 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112748248926 A.U. after 14 cycles Convg = 0.6085D-08 -V/T = 1.0053 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 -0.015046016 0.017708865 -0.001863223 2 6 0.005185016 -0.000615209 0.002379965 3 6 0.002472282 0.001272244 -0.002383051 4 6 0.002580682 -0.014584148 -0.003816096 5 1 0.003687210 -0.002855835 0.001260991 6 1 0.000639394 -0.002077901 0.000778084 7 1 0.000339348 0.000857919 -0.000243246 8 1 -0.000636423 -0.000635950 -0.000505752 9 6 0.001136007 -0.002005459 0.002583832 10 1 0.000798991 0.000383703 0.000818074 11 1 -0.000411945 0.000427514 0.000718362 12 6 0.001719171 0.002906878 0.000596037 13 1 -0.000897993 -0.000061029 -0.000423112 14 1 0.000193496 -0.000511325 -0.001382451 15 1 0.000413660 0.001747219 0.001428276 16 1 -0.002172881 -0.001957486 0.000053311 ------------------------------------------------------------------- Cartesian Forces: Max 0.017708865 RMS 0.004324002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013973310 RMS 0.001867429 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15962 -0.00698 0.00413 0.00709 0.00952 Eigenvalues --- 0.01061 0.01086 0.01290 0.01557 0.01797 Eigenvalues --- 0.01950 0.02023 0.02678 0.02920 0.02999 Eigenvalues --- 0.03276 0.03521 0.04026 0.04485 0.04882 Eigenvalues --- 0.05058 0.05499 0.05760 0.06647 0.07368 Eigenvalues --- 0.10276 0.12581 0.14976 0.24796 0.27520 Eigenvalues --- 0.29987 0.31041 0.31699 0.32366 0.33773 Eigenvalues --- 0.37501 0.37773 0.40131 0.40464 0.42187 Eigenvalues --- 0.46763 0.47535 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 D24 1 -0.57101 -0.45677 -0.24403 0.24261 0.22372 R14 R7 R1 D3 A38 1 0.20740 0.18902 0.17666 -0.14186 -0.12704 RFO step: Lambda0=3.170418339D-05 Lambda=-8.31269705D-03. 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)= 0.05567066 RMS(Int)= 0.00215665 Iteration 2 RMS(Cart)= 0.00226901 RMS(Int)= 0.00094778 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00094778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59654 0.00472 0.00000 0.01960 0.01983 2.61637 R2 2.67223 -0.01397 0.00000 -0.06471 -0.06406 2.60816 R3 2.08175 -0.00048 0.00000 0.00225 0.00225 2.08400 R4 2.07516 0.00033 0.00000 0.00161 0.00161 2.07677 R5 4.02606 0.00015 0.00000 -0.01796 -0.01736 4.00870 R6 2.08841 -0.00186 0.00000 -0.00182 -0.00081 2.08760 R7 2.60299 0.00609 0.00000 0.01593 0.01637 2.61935 R8 2.07501 0.00061 0.00000 0.00157 0.00157 2.07658 R9 3.95731 0.00303 0.00000 0.04820 0.04790 4.00520 R10 2.08333 -0.00074 0.00000 -0.00791 -0.00751 2.07581 R11 2.08208 -0.00087 0.00000 -0.00041 -0.00041 2.08168 R12 2.07765 0.00071 0.00000 0.00267 0.00267 2.08033 R13 2.07737 0.00081 0.00000 0.00166 0.00166 2.07903 R14 2.61640 -0.00176 0.00000 -0.00725 -0.00677 2.60963 R15 4.47963 0.00000 0.00000 -0.02120 -0.02080 4.45883 R16 5.36437 0.00015 0.00000 0.17999 0.17803 5.54240 R17 2.08084 -0.00082 0.00000 -0.00189 -0.00189 2.07895 R18 2.07765 -0.00039 0.00000 -0.00042 -0.00042 2.07723 R19 4.46535 -0.00051 0.00000 0.03725 0.03731 4.50266 A1 2.11142 0.00050 0.00000 0.01222 0.01171 2.12313 A2 2.13991 -0.00506 0.00000 -0.08713 -0.08678 2.05313 A3 2.02240 0.00451 0.00000 0.07035 0.06993 2.09233 A4 2.10745 -0.00039 0.00000 -0.01480 -0.01471 2.09274 A5 1.70708 0.00094 0.00000 0.02717 0.02550 1.73258 A6 2.12462 -0.00013 0.00000 0.01157 0.01208 2.13669 A7 1.77617 0.00002 0.00000 -0.00183 -0.00026 1.77591 A8 1.99693 0.00015 0.00000 -0.01532 -0.01740 1.97952 A9 2.09654 0.00027 0.00000 0.00506 0.00526 2.10180 A10 1.73592 0.00087 0.00000 -0.00122 -0.00277 1.73315 A11 2.09377 0.00234 0.00000 0.01773 0.01823 2.11201 A12 1.76959 -0.00052 0.00000 0.00071 0.00132 1.77091 A13 2.01395 -0.00225 0.00000 -0.00924 -0.01027 2.00368 A14 2.10776 0.00042 0.00000 -0.00376 -0.00420 2.10356 A15 2.07965 -0.00207 0.00000 -0.00398 -0.00409 2.07556 A16 2.08634 0.00157 0.00000 0.00213 0.00174 2.08807 A17 1.57956 0.00109 0.00000 -0.00700 -0.00607 1.57349 A18 1.56802 0.00087 0.00000 0.02573 0.02779 1.59582 A19 1.94210 -0.00187 0.00000 -0.01771 -0.02080 1.92129 A20 1.09484 -0.00165 0.00000 -0.02029 -0.01909 1.07575 A21 2.01531 -0.00019 0.00000 -0.00471 -0.00430 2.01101 A22 2.09296 0.00002 0.00000 0.00038 0.00063 2.09359 A23 1.27166 0.00008 0.00000 0.02263 0.02422 1.29588 A24 1.63164 0.00069 0.00000 0.07836 0.07822 1.70986 A25 2.08744 0.00016 0.00000 0.00403 0.00352 2.09096 A26 2.03370 0.00028 0.00000 0.03622 0.03673 2.07043 A27 2.45774 -0.00046 0.00000 -0.05431 -0.05488 2.40286 A28 1.76774 -0.00037 0.00000 -0.05289 -0.05464 1.71310 A29 0.79287 -0.00014 0.00000 -0.01326 -0.01144 0.78142 A30 1.89193 0.00035 0.00000 0.01846 0.01607 1.90800 A31 1.55828 -0.00013 0.00000 0.03720 0.03710 1.59537 A32 1.63492 -0.00076 0.00000 -0.05802 -0.05584 1.57908 A33 2.09573 0.00046 0.00000 -0.00547 -0.00505 2.09068 A34 2.08896 -0.00001 0.00000 0.01032 0.00960 2.09857 A35 2.01421 -0.00025 0.00000 -0.00460 -0.00413 2.01008 A36 1.30566 0.00008 0.00000 -0.01098 -0.00938 1.29629 A37 2.11707 -0.00118 0.00000 -0.07009 -0.07145 2.04562 A38 1.41696 -0.00009 0.00000 -0.07555 -0.07610 1.34085 D1 2.94885 0.00075 0.00000 0.01834 0.01833 2.96717 D2 1.05117 0.00022 0.00000 0.00736 0.00684 1.05802 D3 -0.55988 -0.00044 0.00000 -0.04549 -0.04567 -0.60555 D4 -0.03924 0.00073 0.00000 0.04892 0.04789 0.00865 D5 -1.93692 0.00021 0.00000 0.03794 0.03641 -1.90051 D6 2.73521 -0.00046 0.00000 -0.01490 -0.01611 2.71911 D7 0.02890 -0.00040 0.00000 -0.04202 -0.04226 -0.01336 D8 -2.96476 0.00008 0.00000 0.00141 0.00168 -2.96308 D9 3.02685 -0.00117 0.00000 -0.08361 -0.08571 2.94113 D10 0.03318 -0.00069 0.00000 -0.04018 -0.04177 -0.00859 D11 -1.00630 0.00058 0.00000 0.11028 0.11162 -0.89468 D12 -3.12867 0.00007 0.00000 0.09839 0.09845 -3.03022 D13 1.14018 0.00034 0.00000 0.10155 0.10232 1.24250 D14 3.11690 0.00067 0.00000 0.11732 0.11853 -3.04776 D15 0.99452 0.00016 0.00000 0.10543 0.10536 1.09988 D16 -1.01981 0.00043 0.00000 0.10858 0.10924 -0.91058 D17 1.27303 0.00141 0.00000 0.03587 0.03616 1.30919 D18 -2.21418 0.00019 0.00000 -0.02456 -0.02405 -2.23823 D19 -2.96146 0.00007 0.00000 0.01177 0.01236 -2.94910 D20 0.03164 -0.00071 0.00000 -0.03235 -0.03239 -0.00075 D21 -1.05631 0.00013 0.00000 0.01373 0.01409 -1.04222 D22 1.93680 -0.00065 0.00000 -0.03039 -0.03066 1.90613 D23 0.61546 -0.00032 0.00000 -0.02144 -0.02176 0.59370 D24 -2.67463 -0.00111 0.00000 -0.06556 -0.06651 -2.74114 D25 2.96524 -0.00060 0.00000 0.09128 0.09125 3.05649 D26 -1.30264 -0.00079 0.00000 0.08678 0.08718 -1.21546 D27 0.82559 -0.00065 0.00000 0.09873 0.09841 0.92401 D28 1.33051 -0.00085 0.00000 -0.00100 -0.00153 1.32898 D29 -1.16170 -0.00018 0.00000 0.09653 0.09636 -1.06534 D30 0.85360 -0.00036 0.00000 0.09202 0.09229 0.94589 D31 2.98183 -0.00023 0.00000 0.10397 0.10352 3.08536 D32 -2.79644 -0.00043 0.00000 0.00424 0.00358 -2.79286 D33 0.10946 -0.00039 0.00000 -0.12455 -0.12413 -0.01467 D34 1.85860 -0.00012 0.00000 -0.06896 -0.06969 1.78891 D35 -1.73201 0.00033 0.00000 -0.06948 -0.06966 -1.80168 D36 -1.69845 -0.00051 0.00000 -0.10368 -0.10267 -1.80113 D37 0.05068 -0.00025 0.00000 -0.04810 -0.04823 0.00245 D38 2.74325 0.00021 0.00000 -0.04861 -0.04820 2.69505 D39 1.89980 -0.00045 0.00000 -0.10174 -0.10120 1.79860 D40 -2.63425 -0.00018 0.00000 -0.04615 -0.04676 -2.68101 D41 0.05832 0.00027 0.00000 -0.04667 -0.04673 0.01159 D42 -0.36168 -0.00061 0.00000 -0.10627 -0.10480 -0.46647 D43 1.38746 -0.00035 0.00000 -0.05069 -0.05036 1.33710 D44 -2.20315 0.00011 0.00000 -0.05120 -0.05033 -2.25348 D45 -1.67074 0.00083 0.00000 -0.01522 -0.01541 -1.68615 D46 3.06317 0.00007 0.00000 0.03464 0.03561 3.09878 D47 -0.79105 0.00028 0.00000 0.09473 0.09267 -0.69838 D48 -2.14358 -0.00068 0.00000 -0.02904 -0.02898 -2.17256 Item Value Threshold Converged? Maximum Force 0.013973 0.000450 NO RMS Force 0.001867 0.000300 NO Maximum Displacement 0.193224 0.001800 NO RMS Displacement 0.055771 0.001200 NO Predicted change in Energy=-3.669415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067425 0.060778 -0.158319 2 6 0 0.281567 -0.240998 -0.080481 3 6 0 -0.630774 2.415228 0.029905 4 6 0 -1.521931 1.363170 -0.112559 5 1 0 -1.783687 -0.774159 -0.080683 6 1 0 -2.602911 1.546748 -0.006477 7 1 0 -0.996249 3.428598 0.246804 8 1 0 0.603246 -1.284220 0.045883 9 6 0 0.241999 1.876168 1.884576 10 1 0 0.949293 2.715404 1.799050 11 1 0 -0.691435 2.102551 2.421084 12 6 0 0.704796 0.576177 1.830817 13 1 0 1.780630 0.383824 1.704835 14 1 0 0.138398 -0.233437 2.312496 15 1 0 0.371138 2.372852 -0.418447 16 1 0 1.060085 0.408435 -0.519269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384524 0.000000 3 C 2.401984 2.810709 0.000000 4 C 1.380179 2.413916 1.386103 0.000000 5 H 1.102805 2.132964 3.393174 2.153534 0.000000 6 H 2.142167 3.394366 2.155204 1.101577 2.462365 7 H 3.392845 3.899470 1.098879 2.161360 4.288411 8 H 2.154497 1.098981 3.899869 3.398552 2.444101 9 C 3.030454 2.888842 2.119463 2.713516 3.871677 10 H 3.865939 3.566344 2.390940 3.404370 4.814523 11 H 3.311121 3.563255 2.412298 2.766904 3.965768 12 C 2.713497 2.121311 2.899852 3.058494 3.416107 13 H 3.418643 2.413493 3.570275 3.894734 4.151308 14 H 2.765049 2.397268 3.580122 3.344659 3.116745 15 H 2.735474 2.637130 1.098473 2.167195 3.828973 16 H 2.185737 1.104712 2.681010 2.782757 3.110937 6 7 8 9 10 6 H 0.000000 7 H 2.487343 0.000000 8 H 4.277448 4.980904 0.000000 9 C 3.431926 2.574023 3.674145 0.000000 10 H 4.152570 2.589063 4.380678 1.100862 0.000000 11 H 3.139380 2.564918 4.334512 1.100177 1.858630 12 C 3.906224 3.679532 2.580190 1.380959 2.153388 13 H 4.847310 4.371220 2.630727 2.150996 2.477148 14 H 4.007676 4.354883 2.541213 2.155060 3.101103 15 H 3.114022 1.851190 3.693732 2.359510 2.317089 16 H 3.869916 3.733197 1.842059 2.932912 3.272458 11 12 13 14 15 11 H 0.000000 12 C 2.151207 0.000000 13 H 3.094858 1.100132 0.000000 14 H 2.481382 1.099225 1.856661 0.000000 15 H 3.043856 2.898027 3.232837 3.782190 0.000000 16 H 3.818838 2.382703 2.338040 3.046375 2.084166 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 -1.218345 -0.740385 0.292185 2 6 0 -0.320569 -1.421218 -0.512407 3 6 0 -0.451105 1.386452 -0.518638 4 6 0 -1.293249 0.637756 0.288536 5 1 0 -1.751216 -1.317544 1.066211 6 1 0 -1.896217 1.140544 1.061261 7 1 0 -0.382727 2.475908 -0.392362 8 1 0 -0.167478 -2.500299 -0.371320 9 6 0 1.417568 0.754382 0.256391 10 1 0 1.939337 1.337696 -0.517817 11 1 0 1.236598 1.286649 1.202083 12 6 0 1.492322 -0.624528 0.248299 13 1 0 2.075892 -1.135646 -0.531762 14 1 0 1.360872 -1.191528 1.180784 15 1 0 -0.133213 1.015763 -1.502599 16 1 0 -0.041579 -1.066309 -1.520670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4076538 3.8485144 2.4646394 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2967233527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112226311309 A.U. after 14 cycles Convg = 0.6649D-08 -V/T = 1.0052 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 0.007384880 -0.019107575 -0.000787651 2 6 0.005363555 0.001051130 0.000895771 3 6 -0.001126882 0.000103833 0.002934977 4 6 -0.003717504 0.016752584 0.002479332 5 1 -0.002192069 0.001373113 -0.000777705 6 1 -0.000415081 0.000466405 -0.000619700 7 1 -0.000503541 -0.000494079 -0.000286601 8 1 -0.000647359 -0.000490021 0.000751787 9 6 -0.002061444 0.004561492 -0.000198587 10 1 -0.000194113 -0.000162711 0.000146523 11 1 -0.000024165 0.000277414 -0.000567158 12 6 0.000671261 -0.004169001 -0.003065082 13 1 -0.000064376 -0.000468611 -0.000855162 14 1 -0.000170764 -0.000048486 0.000560277 15 1 0.001067130 0.000549113 -0.001606385 16 1 -0.003369528 -0.000194601 0.000995365 ------------------------------------------------------------------- Cartesian Forces: Max 0.019107575 RMS 0.004187844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016481317 RMS 0.001867582 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15974 -0.00355 0.00455 0.00833 0.00984 Eigenvalues --- 0.01063 0.01086 0.01328 0.01562 0.01817 Eigenvalues --- 0.01965 0.02034 0.02678 0.02921 0.03014 Eigenvalues --- 0.03268 0.03516 0.04042 0.04498 0.04878 Eigenvalues --- 0.05073 0.05437 0.05731 0.06592 0.07373 Eigenvalues --- 0.10558 0.12596 0.15019 0.25267 0.27414 Eigenvalues --- 0.30115 0.31039 0.31677 0.32443 0.34020 Eigenvalues --- 0.37651 0.37836 0.40162 0.40539 0.42266 Eigenvalues --- 0.47234 0.47496 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.57041 -0.45462 0.24457 -0.24253 0.22774 R14 R7 R1 D3 A38 1 0.20628 0.18373 0.18013 -0.14013 -0.12360 RFO step: Lambda0=7.006049403D-06 Lambda=-4.49648999D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.06651746 RMS(Int)= 0.00323139 Iteration 2 RMS(Cart)= 0.00320960 RMS(Int)= 0.00138544 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00138543 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61637 -0.00003 0.00000 -0.00171 -0.00076 2.61561 R2 2.60816 0.01648 0.00000 0.07623 0.07760 2.68576 R3 2.08400 0.00033 0.00000 -0.00629 -0.00629 2.07771 R4 2.07677 0.00036 0.00000 -0.00051 -0.00051 2.07626 R5 4.00870 -0.00113 0.00000 0.00499 0.00562 4.01432 R6 2.08760 -0.00118 0.00000 -0.03521 -0.03564 2.05196 R7 2.61935 -0.00238 0.00000 -0.00644 -0.00598 2.61338 R8 2.07658 -0.00034 0.00000 0.00064 0.00064 2.07723 R9 4.00520 -0.00123 0.00000 -0.03837 -0.03871 3.96649 R10 2.07581 0.00120 0.00000 0.01266 0.01262 2.08843 R11 2.08168 0.00043 0.00000 -0.00266 -0.00266 2.07902 R12 2.08033 -0.00026 0.00000 -0.00258 -0.00258 2.07774 R13 2.07903 -0.00020 0.00000 -0.00042 -0.00042 2.07862 R14 2.60963 0.00471 0.00000 0.01721 0.01777 2.62740 R15 4.45883 0.00030 0.00000 0.01419 0.01436 4.47319 R16 5.54240 0.00162 0.00000 0.08279 0.08046 5.62286 R17 2.07895 0.00012 0.00000 -0.00174 -0.00174 2.07721 R18 2.07723 0.00037 0.00000 -0.00039 -0.00039 2.07684 R19 4.50266 -0.00221 0.00000 -0.08459 -0.08384 4.41882 A1 2.12313 -0.00167 0.00000 -0.02664 -0.02684 2.09628 A2 2.05313 0.00349 0.00000 0.06763 0.06777 2.12089 A3 2.09233 -0.00189 0.00000 -0.03791 -0.03802 2.05431 A4 2.09274 -0.00055 0.00000 0.00470 0.00510 2.09784 A5 1.73258 -0.00011 0.00000 0.02006 0.01782 1.75041 A6 2.13669 -0.00058 0.00000 -0.04903 -0.04645 2.09024 A7 1.77591 0.00025 0.00000 0.00324 0.00448 1.78039 A8 1.97952 0.00125 0.00000 0.04940 0.04679 2.02631 A9 2.10180 -0.00030 0.00000 -0.00778 -0.00703 2.09478 A10 1.73315 -0.00012 0.00000 -0.00244 -0.00406 1.72910 A11 2.11201 -0.00064 0.00000 0.02080 0.02099 2.13300 A12 1.77091 0.00068 0.00000 0.01024 0.01084 1.78175 A13 2.00368 0.00057 0.00000 -0.02407 -0.02510 1.97858 A14 2.10356 0.00004 0.00000 0.01478 0.01396 2.11752 A15 2.07556 0.00022 0.00000 -0.02372 -0.02352 2.05204 A16 2.08807 -0.00022 0.00000 0.01351 0.01373 2.10180 A17 1.57349 -0.00064 0.00000 0.00561 0.00750 1.58100 A18 1.59582 -0.00057 0.00000 0.05241 0.05616 1.65197 A19 1.92129 0.00096 0.00000 -0.04076 -0.04526 1.87603 A20 1.07575 0.00191 0.00000 -0.03033 -0.02851 1.04724 A21 2.01101 -0.00012 0.00000 0.00483 0.00527 2.01629 A22 2.09359 0.00008 0.00000 0.01604 0.01778 2.11137 A23 1.29588 -0.00039 0.00000 0.04389 0.04644 1.34232 A24 1.70986 0.00053 0.00000 0.11856 0.11682 1.82668 A25 2.09096 0.00010 0.00000 -0.02646 -0.02894 2.06202 A26 2.07043 -0.00023 0.00000 0.06466 0.06550 2.13592 A27 2.40286 0.00019 0.00000 -0.08421 -0.08582 2.31704 A28 1.71310 0.00038 0.00000 -0.07497 -0.07747 1.63563 A29 0.78142 0.00151 0.00000 -0.01416 -0.01184 0.76958 A30 1.90800 0.00108 0.00000 0.04975 0.04700 1.95500 A31 1.59537 -0.00094 0.00000 -0.02079 -0.02022 1.57515 A32 1.57908 -0.00013 0.00000 -0.04576 -0.04426 1.53482 A33 2.09068 -0.00005 0.00000 0.00700 0.00839 2.09907 A34 2.09857 0.00001 0.00000 0.00039 -0.00011 2.09846 A35 2.01008 0.00001 0.00000 -0.00207 -0.00285 2.00723 A36 1.29629 -0.00037 0.00000 -0.03885 -0.03894 1.25734 A37 2.04562 -0.00001 0.00000 -0.05155 -0.05160 1.99402 A38 1.34085 0.00146 0.00000 0.01711 0.01586 1.35671 D1 2.96717 -0.00108 0.00000 -0.03255 -0.03277 2.93440 D2 1.05802 -0.00110 0.00000 -0.05163 -0.05234 1.00568 D3 -0.60555 -0.00046 0.00000 -0.00646 -0.00660 -0.61215 D4 0.00865 -0.00042 0.00000 -0.04799 -0.04829 -0.03964 D5 -1.90051 -0.00045 0.00000 -0.06707 -0.06785 -1.96836 D6 2.71911 0.00019 0.00000 -0.02190 -0.02211 2.69700 D7 -0.01336 0.00051 0.00000 -0.00418 -0.00438 -0.01774 D8 -2.96308 0.00033 0.00000 -0.03273 -0.03230 -2.99538 D9 2.94113 0.00039 0.00000 0.02244 0.02145 2.96258 D10 -0.00859 0.00021 0.00000 -0.00612 -0.00647 -0.01506 D11 -0.89468 -0.00079 0.00000 0.11769 0.11990 -0.77478 D12 -3.03022 -0.00061 0.00000 0.10652 0.10773 -2.92249 D13 1.24250 -0.00059 0.00000 0.11044 0.11083 1.35333 D14 -3.04776 -0.00025 0.00000 0.10441 0.10627 -2.94149 D15 1.09988 -0.00006 0.00000 0.09324 0.09410 1.19398 D16 -0.91058 -0.00005 0.00000 0.09716 0.09720 -0.81338 D17 1.30919 -0.00058 0.00000 -0.00252 -0.00250 1.30669 D18 -2.23823 -0.00037 0.00000 0.01381 0.01441 -2.22381 D19 -2.94910 -0.00017 0.00000 -0.03704 -0.03682 -2.98592 D20 -0.00075 0.00006 0.00000 -0.01235 -0.01216 -0.01291 D21 -1.04222 0.00046 0.00000 -0.02915 -0.02901 -1.07123 D22 1.90613 0.00070 0.00000 -0.00446 -0.00435 1.90178 D23 0.59370 0.00081 0.00000 0.00064 0.00043 0.59413 D24 -2.74114 0.00104 0.00000 0.02534 0.02509 -2.71605 D25 3.05649 0.00031 0.00000 0.12659 0.12555 -3.10114 D26 -1.21546 0.00016 0.00000 0.13236 0.13313 -1.08233 D27 0.92401 0.00027 0.00000 0.11618 0.11346 1.03747 D28 1.32898 -0.00048 0.00000 -0.00794 -0.00817 1.32081 D29 -1.06534 0.00017 0.00000 0.12079 0.12017 -0.94518 D30 0.94589 0.00002 0.00000 0.12656 0.12774 1.07363 D31 3.08536 0.00013 0.00000 0.11038 0.10807 -3.08976 D32 -2.79286 -0.00062 0.00000 -0.01374 -0.01356 -2.80642 D33 -0.01467 0.00031 0.00000 -0.14167 -0.14219 -0.15686 D34 1.78891 -0.00017 0.00000 -0.13088 -0.13118 1.65773 D35 -1.80168 -0.00025 0.00000 -0.11792 -0.11787 -1.91954 D36 -1.80113 0.00043 0.00000 -0.12946 -0.12951 -1.93063 D37 0.00245 -0.00005 0.00000 -0.11866 -0.11850 -0.11605 D38 2.69505 -0.00013 0.00000 -0.10570 -0.10518 2.58987 D39 1.79860 0.00029 0.00000 -0.11690 -0.11648 1.68211 D40 -2.68101 -0.00019 0.00000 -0.10611 -0.10547 -2.78648 D41 0.01159 -0.00027 0.00000 -0.09315 -0.09216 -0.08057 D42 -0.46647 0.00019 0.00000 -0.12051 -0.12107 -0.58755 D43 1.33710 -0.00029 0.00000 -0.10972 -0.11006 1.22704 D44 -2.25348 -0.00037 0.00000 -0.09676 -0.09675 -2.35023 D45 -1.68615 -0.00205 0.00000 -0.07504 -0.07521 -1.76136 D46 3.09878 -0.00137 0.00000 -0.01067 -0.00845 3.09033 D47 -0.69838 -0.00028 0.00000 0.09564 0.08948 -0.60891 D48 -2.17256 -0.00147 0.00000 -0.10184 -0.10113 -2.27369 Item Value Threshold Converged? Maximum Force 0.016481 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.237248 0.001800 NO RMS Displacement 0.066416 0.001200 NO Predicted change in Energy=-2.676870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083246 0.024901 -0.151358 2 6 0 0.261149 -0.292545 -0.064059 3 6 0 -0.585368 2.410917 0.036240 4 6 0 -1.499132 1.383330 -0.110802 5 1 0 -1.861502 -0.749783 -0.096276 6 1 0 -2.578683 1.583543 -0.041123 7 1 0 -0.936052 3.437774 0.211938 8 1 0 0.573765 -1.332888 0.100636 9 6 0 0.201393 1.888383 1.910718 10 1 0 0.843832 2.780622 1.902351 11 1 0 -0.755136 1.998034 2.442634 12 6 0 0.745194 0.614015 1.795093 13 1 0 1.816340 0.485748 1.584228 14 1 0 0.263944 -0.240145 2.291732 15 1 0 0.430151 2.362707 -0.397070 16 1 0 1.000091 0.362506 -0.515664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384122 0.000000 3 C 2.444616 2.834670 0.000000 4 C 1.421244 2.430911 1.382939 0.000000 5 H 1.099478 2.171579 3.411173 2.163722 0.000000 6 H 2.162833 3.403657 2.159591 1.100168 2.441680 7 H 3.435310 3.927435 1.099220 2.154522 4.299662 8 H 2.157030 1.098711 3.919670 3.423368 2.511834 9 C 3.061866 2.942747 2.098977 2.689499 3.904290 10 H 3.940222 3.694677 2.379426 3.390382 4.876177 11 H 3.275623 3.544445 2.447453 2.729730 3.901359 12 C 2.734762 2.124287 2.844788 3.043235 3.497440 13 H 3.410607 2.396082 3.445395 3.830291 4.228138 14 H 2.802475 2.356376 3.582835 3.393564 3.237257 15 H 2.795725 2.681384 1.105152 2.182490 3.876821 16 H 2.141726 1.085851 2.648445 2.729855 3.098675 6 7 8 9 10 6 H 0.000000 7 H 2.490070 0.000000 8 H 4.296928 5.005112 0.000000 9 C 3.410488 2.565198 3.713710 0.000000 10 H 4.113842 2.541127 4.498897 1.099495 0.000000 11 H 3.109047 2.661124 4.283219 1.099957 1.860389 12 C 3.919162 3.647819 2.586697 1.390361 2.171502 13 H 4.812810 4.263015 2.655649 2.163801 2.512652 14 H 4.104702 4.392336 2.467991 2.163265 3.100471 15 H 3.128398 1.842056 3.731723 2.367108 2.373420 16 H 3.811002 3.706120 1.853629 2.975491 3.423228 11 12 13 14 15 11 H 0.000000 12 C 2.141450 0.000000 13 H 3.104248 1.099214 0.000000 14 H 2.463887 1.099018 1.854027 0.000000 15 H 3.098678 2.821836 3.061052 3.745947 0.000000 16 H 3.808844 2.338338 2.256323 2.964215 2.083194 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 -1.389729 -0.426901 0.305603 2 6 0 -0.690498 -1.325985 -0.480854 3 6 0 -0.052379 1.435228 -0.542994 4 6 0 -1.070940 0.957418 0.261214 5 1 0 -2.086768 -0.766155 1.085280 6 1 0 -1.551389 1.614623 1.001228 7 1 0 0.274092 2.481059 -0.453888 8 1 0 -0.794950 -2.406468 -0.311106 9 6 0 1.559099 0.397347 0.312366 10 1 0 2.259018 0.896487 -0.373098 11 1 0 1.450777 0.864583 1.302246 12 6 0 1.289973 -0.961715 0.195636 13 1 0 1.690271 -1.534942 -0.652563 14 1 0 1.052298 -1.557418 1.088098 15 1 0 0.184913 0.984049 -1.523551 16 1 0 -0.351410 -1.028169 -1.468476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3612712 3.8521647 2.4477675 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0897293042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113333052397 A.U. after 15 cycles Convg = 0.2830D-08 -V/T = 1.0053 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 -0.003222558 0.025305412 0.001581532 2 6 -0.012603417 -0.002491071 0.002846857 3 6 0.000687703 -0.001091797 0.000541007 4 6 0.008285987 -0.022506069 -0.002399428 5 1 0.001184769 -0.000821311 0.000670453 6 1 0.000151372 0.000816363 0.000447856 7 1 -0.001142804 -0.000179352 0.000846534 8 1 0.000275761 0.000374581 -0.000425912 9 6 0.001291575 -0.009329571 -0.001977558 10 1 0.000309230 -0.000771943 -0.001331401 11 1 -0.000354998 0.002067883 -0.000482711 12 6 -0.000888239 0.004397562 0.001690585 13 1 0.000771594 0.001036308 0.001151609 14 1 -0.000746964 0.000488854 0.001049769 15 1 -0.002768859 -0.001744135 0.000672628 16 1 0.008769847 0.004448286 -0.004881821 ------------------------------------------------------------------- Cartesian Forces: Max 0.025305412 RMS 0.005906320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022630950 RMS 0.002702533 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15938 -0.00344 0.00488 0.00867 0.00990 Eigenvalues --- 0.01075 0.01116 0.01326 0.01563 0.01817 Eigenvalues --- 0.02024 0.02042 0.02695 0.02963 0.03024 Eigenvalues --- 0.03281 0.03708 0.04132 0.04504 0.04866 Eigenvalues --- 0.05206 0.05507 0.05709 0.06537 0.07438 Eigenvalues --- 0.10624 0.12581 0.15099 0.25338 0.27713 Eigenvalues --- 0.30236 0.31039 0.31675 0.32573 0.34103 Eigenvalues --- 0.37665 0.37849 0.40209 0.40633 0.42240 Eigenvalues --- 0.47429 0.48174 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.56887 -0.45355 0.24389 -0.23856 0.22739 R14 R1 R7 D3 D18 1 0.20648 0.18301 0.17978 -0.14306 -0.12534 RFO step: Lambda0=1.158911874D-04 Lambda=-4.29539946D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.06338916 RMS(Int)= 0.00280420 Iteration 2 RMS(Cart)= 0.00292227 RMS(Int)= 0.00149141 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00149140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61561 -0.00332 0.00000 -0.00958 -0.00950 2.60611 R2 2.68576 -0.02263 0.00000 -0.05622 -0.05678 2.62898 R3 2.07771 -0.00023 0.00000 0.00788 0.00788 2.08560 R4 2.07626 -0.00034 0.00000 0.00163 0.00163 2.07789 R5 4.01432 -0.00092 0.00000 0.01263 0.01261 4.02693 R6 2.05196 0.00654 0.00000 0.05163 0.05540 2.10736 R7 2.61338 -0.00161 0.00000 -0.00926 -0.00995 2.60343 R8 2.07723 0.00033 0.00000 -0.00093 -0.00093 2.07629 R9 3.96649 -0.00218 0.00000 0.00809 0.00802 3.97451 R10 2.08843 -0.00157 0.00000 -0.00534 -0.00327 2.08516 R11 2.07902 0.00003 0.00000 0.00584 0.00584 2.08485 R12 2.07774 -0.00044 0.00000 0.00167 0.00167 2.07941 R13 2.07862 0.00028 0.00000 -0.00101 -0.00101 2.07760 R14 2.62740 -0.00683 0.00000 -0.03484 -0.03457 2.59284 R15 4.47319 -0.00048 0.00000 -0.03235 -0.03380 4.43939 R16 5.62286 -0.00329 0.00000 0.14720 0.14707 5.76993 R17 2.07721 0.00041 0.00000 0.00166 0.00166 2.07887 R18 2.07684 0.00042 0.00000 0.00264 0.00264 2.07948 R19 4.41882 0.00437 0.00000 0.12060 0.12008 4.53890 A1 2.09628 0.00274 0.00000 0.02772 0.02850 2.12478 A2 2.12089 -0.00286 0.00000 -0.03845 -0.03894 2.08195 A3 2.05431 0.00019 0.00000 0.01229 0.01192 2.06623 A4 2.09784 0.00101 0.00000 -0.01268 -0.01347 2.08437 A5 1.75041 -0.00080 0.00000 0.00365 0.00147 1.75187 A6 2.09024 0.00037 0.00000 0.04555 0.04599 2.13623 A7 1.78039 -0.00046 0.00000 -0.03800 -0.03597 1.74442 A8 2.02631 -0.00142 0.00000 -0.03616 -0.03570 1.99061 A9 2.09478 0.00016 0.00000 0.00938 0.00930 2.10408 A10 1.72910 -0.00085 0.00000 -0.04306 -0.04455 1.68455 A11 2.13300 -0.00086 0.00000 -0.01913 -0.01876 2.11424 A12 1.78175 -0.00036 0.00000 0.01609 0.01723 1.79899 A13 1.97858 0.00074 0.00000 0.02989 0.02857 2.00715 A14 2.11752 0.00110 0.00000 -0.01187 -0.01197 2.10555 A15 2.05204 0.00038 0.00000 0.01590 0.01578 2.06783 A16 2.10180 -0.00150 0.00000 -0.00521 -0.00508 2.09672 A17 1.58100 0.00036 0.00000 -0.04641 -0.04582 1.53517 A18 1.65197 -0.00033 0.00000 -0.01851 -0.01793 1.63404 A19 1.87603 -0.00021 0.00000 0.03143 0.02797 1.90400 A20 1.04724 -0.00206 0.00000 0.00866 0.01021 1.05745 A21 2.01629 -0.00008 0.00000 -0.01773 -0.01865 1.99763 A22 2.11137 -0.00041 0.00000 -0.01163 -0.01297 2.09841 A23 1.34232 0.00045 0.00000 0.00630 0.00778 1.35010 A24 1.82668 -0.00188 0.00000 0.03926 0.04150 1.86818 A25 2.06202 0.00056 0.00000 0.04162 0.04382 2.10585 A26 2.13592 -0.00067 0.00000 -0.01179 -0.01318 2.12275 A27 2.31704 0.00066 0.00000 -0.04655 -0.04813 2.26890 A28 1.63563 -0.00012 0.00000 -0.02981 -0.03098 1.60465 A29 0.76958 -0.00250 0.00000 -0.01376 -0.01069 0.75889 A30 1.95500 -0.00217 0.00000 -0.04691 -0.04942 1.90558 A31 1.57515 0.00163 0.00000 0.03373 0.03234 1.60749 A32 1.53482 0.00102 0.00000 0.03137 0.03449 1.56932 A33 2.09907 0.00041 0.00000 -0.00790 -0.00747 2.09160 A34 2.09846 -0.00106 0.00000 -0.00916 -0.00903 2.08943 A35 2.00723 0.00057 0.00000 0.01230 0.01181 2.01904 A36 1.25734 0.00017 0.00000 -0.03172 -0.02837 1.22898 A37 1.99402 0.00195 0.00000 0.00623 0.00295 1.99697 A38 1.35671 -0.00378 0.00000 -0.11950 -0.11820 1.23851 D1 2.93440 0.00073 0.00000 -0.02485 -0.02468 2.90972 D2 1.00568 0.00144 0.00000 0.02452 0.02340 1.02908 D3 -0.61215 0.00029 0.00000 -0.04226 -0.04204 -0.65419 D4 -0.03964 0.00017 0.00000 -0.03720 -0.03656 -0.07620 D5 -1.96836 0.00088 0.00000 0.01217 0.01152 -1.95684 D6 2.69700 -0.00027 0.00000 -0.05461 -0.05392 2.64308 D7 -0.01774 -0.00047 0.00000 -0.03759 -0.03738 -0.05512 D8 -2.99538 -0.00019 0.00000 -0.02909 -0.02845 -3.02382 D9 2.96258 -0.00023 0.00000 -0.03059 -0.03043 2.93215 D10 -0.01506 0.00004 0.00000 -0.02209 -0.02150 -0.03655 D11 -0.77478 0.00178 0.00000 0.11501 0.11394 -0.66084 D12 -2.92249 0.00112 0.00000 0.12001 0.12048 -2.80202 D13 1.35333 0.00062 0.00000 0.10935 0.10853 1.46187 D14 -2.94149 0.00116 0.00000 0.14120 0.14037 -2.80112 D15 1.19398 0.00050 0.00000 0.14620 0.14691 1.34089 D16 -0.81338 0.00000 0.00000 0.13554 0.13497 -0.67841 D17 1.30669 -0.00030 0.00000 0.00993 0.01313 1.31982 D18 -2.22381 -0.00019 0.00000 -0.00248 0.00038 -2.22343 D19 -2.98592 0.00026 0.00000 0.01788 0.01862 -2.96729 D20 -0.01291 0.00016 0.00000 0.01107 0.01146 -0.00144 D21 -1.07123 -0.00069 0.00000 0.01206 0.01299 -1.05824 D22 1.90178 -0.00079 0.00000 0.00525 0.00583 1.90761 D23 0.59413 -0.00002 0.00000 -0.04409 -0.04350 0.55062 D24 -2.71605 -0.00012 0.00000 -0.05091 -0.05067 -2.76672 D25 -3.10114 -0.00082 0.00000 0.09269 0.09262 -3.00852 D26 -1.08233 -0.00088 0.00000 0.06954 0.07017 -1.01216 D27 1.03747 -0.00047 0.00000 0.11608 0.11865 1.15611 D28 1.32081 0.00126 0.00000 0.02050 0.01835 1.33916 D29 -0.94518 -0.00108 0.00000 0.09253 0.09200 -0.85317 D30 1.07363 -0.00115 0.00000 0.06938 0.06955 1.14318 D31 -3.08976 -0.00073 0.00000 0.11592 0.11803 -2.97173 D32 -2.80642 0.00100 0.00000 0.02034 0.01773 -2.78869 D33 -0.15686 -0.00038 0.00000 -0.13250 -0.13185 -0.28871 D34 1.65773 0.00043 0.00000 -0.12646 -0.12881 1.52892 D35 -1.91954 0.00034 0.00000 -0.13602 -0.13800 -2.05754 D36 -1.93063 -0.00051 0.00000 -0.09068 -0.08760 -2.01823 D37 -0.11605 0.00030 0.00000 -0.08464 -0.08456 -0.20060 D38 2.58987 0.00021 0.00000 -0.09420 -0.09375 2.49612 D39 1.68211 -0.00065 0.00000 -0.11538 -0.11321 1.56890 D40 -2.78648 0.00016 0.00000 -0.10934 -0.11017 -2.89666 D41 -0.08057 0.00007 0.00000 -0.11890 -0.11936 -0.19993 D42 -0.58755 -0.00002 0.00000 -0.10039 -0.09585 -0.68340 D43 1.22704 0.00079 0.00000 -0.09435 -0.09281 1.13423 D44 -2.35023 0.00070 0.00000 -0.10391 -0.10200 -2.45223 D45 -1.76136 0.00291 0.00000 -0.00061 -0.00157 -1.76293 D46 3.09033 0.00202 0.00000 0.07666 0.07637 -3.11648 D47 -0.60891 -0.00096 0.00000 0.02715 0.02880 -0.58011 D48 -2.27369 0.00286 0.00000 0.01396 0.01262 -2.26107 Item Value Threshold Converged? Maximum Force 0.022631 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.261636 0.001800 NO RMS Displacement 0.063633 0.001200 NO Predicted change in Energy=-2.851472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093362 0.076729 -0.126745 2 6 0 0.236670 -0.282071 -0.062144 3 6 0 -0.566906 2.419244 0.022975 4 6 0 -1.493248 1.409183 -0.117221 5 1 0 -1.868146 -0.704248 -0.038266 6 1 0 -2.571599 1.634371 -0.057002 7 1 0 -0.891392 3.454927 0.194067 8 1 0 0.504551 -1.327536 0.148341 9 6 0 0.148438 1.826886 1.910016 10 1 0 0.729591 2.760824 1.939203 11 1 0 -0.841770 1.891999 2.383275 12 6 0 0.787761 0.618948 1.788655 13 1 0 1.856926 0.588912 1.531394 14 1 0 0.402396 -0.258870 2.328875 15 1 0 0.459277 2.310569 -0.367763 16 1 0 1.037556 0.297253 -0.578444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379092 0.000000 3 C 2.405608 2.819589 0.000000 4 C 1.391198 2.419915 1.377675 0.000000 5 H 1.103650 2.146871 3.384255 2.147876 0.000000 6 H 2.148557 3.399875 2.154348 1.103258 2.442200 7 H 3.399402 3.911946 1.098728 2.155041 4.278641 8 H 2.144985 1.099574 3.898987 3.398728 2.460285 9 C 2.958633 2.888753 2.103218 2.641835 3.777439 10 H 3.846513 3.675264 2.338698 3.316146 4.760813 11 H 3.107846 3.445241 2.434041 2.628691 3.695647 12 C 2.738865 2.130961 2.862484 3.075685 3.484585 13 H 3.422857 2.433763 3.391225 3.822883 4.244085 14 H 2.894820 2.396867 3.664562 3.515572 3.310147 15 H 2.731083 2.620064 1.103422 2.165092 3.822903 16 H 2.189400 1.115168 2.727426 2.802513 3.120560 6 7 8 9 10 6 H 0.000000 7 H 2.490091 0.000000 8 H 4.275250 4.982239 0.000000 9 C 3.362264 2.583843 3.630522 0.000000 10 H 4.018904 2.480900 4.469062 1.100378 0.000000 11 H 3.002272 2.690323 4.144022 1.099421 1.849657 12 C 3.965204 3.661290 2.561180 1.372070 2.147948 13 H 4.819525 4.189956 2.722963 2.143563 2.480805 14 H 4.256926 4.474772 2.430475 2.142502 3.062263 15 H 3.120901 1.857288 3.674809 2.349223 2.365987 16 H 3.884042 3.780016 1.858023 3.053316 3.535897 11 12 13 14 15 11 H 0.000000 12 C 2.151651 0.000000 13 H 3.115557 1.100090 0.000000 14 H 2.485387 1.100413 1.862892 0.000000 15 H 3.071830 2.760367 2.919644 3.725199 0.000000 16 H 3.853162 2.401883 2.282071 3.027408 2.105287 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 -1.151826 -0.812942 0.321118 2 6 0 -0.226146 -1.469276 -0.462615 3 6 0 -0.523697 1.332621 -0.567117 4 6 0 -1.324707 0.565653 0.250276 5 1 0 -1.667026 -1.365701 1.125525 6 1 0 -1.997453 1.049576 0.978568 7 1 0 -0.547718 2.429220 -0.503122 8 1 0 0.037643 -2.510930 -0.229301 9 6 0 1.300450 0.841903 0.357659 10 1 0 1.780689 1.603955 -0.274384 11 1 0 0.978416 1.205631 1.343926 12 6 0 1.562754 -0.489439 0.154435 13 1 0 2.098683 -0.809714 -0.751326 14 1 0 1.635483 -1.168920 1.016946 15 1 0 -0.119920 0.929327 -1.511499 16 1 0 -0.019776 -1.173568 -1.517872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019452 3.8924791 2.4902772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5009340213 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113873737569 A.U. after 15 cycles Convg = 0.6596D-08 -V/T = 1.0053 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 -0.001498987 -0.007746728 -0.002970548 2 6 0.010314326 0.000767126 -0.001265643 3 6 0.004361009 0.003938414 0.000630619 4 6 -0.006578034 0.002285270 -0.002393834 5 1 0.000382352 0.000532702 0.000808061 6 1 0.000960470 0.000347890 0.000218258 7 1 -0.000150730 -0.000262867 -0.000081977 8 1 0.000393650 -0.000276084 -0.001412739 9 6 -0.002796084 0.014698893 0.003335187 10 1 0.000785398 0.001076700 -0.000912847 11 1 0.000072939 -0.000786282 0.001864323 12 6 0.003226852 -0.011088009 -0.001411503 13 1 0.000379421 -0.000655864 0.001453725 14 1 -0.000218143 -0.001239937 -0.002538937 15 1 -0.001608514 0.001472993 -0.001178014 16 1 -0.008025924 -0.003064217 0.005855869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014698893 RMS 0.004019030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012398145 RMS 0.001977994 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15863 -0.00297 0.00658 0.00872 0.01001 Eigenvalues --- 0.01082 0.01173 0.01325 0.01562 0.01811 Eigenvalues --- 0.02029 0.02062 0.02697 0.02973 0.03022 Eigenvalues --- 0.03308 0.03887 0.04236 0.04530 0.04852 Eigenvalues --- 0.05197 0.05559 0.05735 0.06516 0.07514 Eigenvalues --- 0.10661 0.12586 0.15063 0.25232 0.27922 Eigenvalues --- 0.30321 0.31037 0.31671 0.32482 0.34087 Eigenvalues --- 0.37656 0.37828 0.40203 0.40680 0.42224 Eigenvalues --- 0.47370 0.48920 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.56907 -0.45089 0.24538 -0.24159 0.22912 R14 R1 R7 D3 D18 1 0.20395 0.18588 0.17285 -0.14277 -0.12593 RFO step: Lambda0=6.612418423D-06 Lambda=-3.19823661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08097449 RMS(Int)= 0.00422191 Iteration 2 RMS(Cart)= 0.00464236 RMS(Int)= 0.00182245 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00182244 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60611 0.00356 0.00000 0.00272 0.00340 2.60951 R2 2.62898 0.00760 0.00000 0.00883 0.00990 2.63888 R3 2.08560 -0.00058 0.00000 -0.00243 -0.00243 2.08317 R4 2.07789 0.00009 0.00000 -0.00092 -0.00092 2.07697 R5 4.02693 0.00126 0.00000 -0.01770 -0.01713 4.00980 R6 2.10736 -0.00661 0.00000 -0.01843 -0.01603 2.09133 R7 2.60343 0.00568 0.00000 0.00348 0.00391 2.60734 R8 2.07629 -0.00022 0.00000 0.00029 0.00029 2.07658 R9 3.97451 0.00210 0.00000 0.01386 0.01350 3.98800 R10 2.08516 -0.00163 0.00000 -0.00461 -0.00327 2.08189 R11 2.08485 -0.00086 0.00000 -0.00181 -0.00181 2.08305 R12 2.07941 0.00130 0.00000 -0.00034 -0.00034 2.07908 R13 2.07760 0.00069 0.00000 0.00052 0.00052 2.07813 R14 2.59284 0.01240 0.00000 0.00890 0.00964 2.60248 R15 4.43939 0.00100 0.00000 0.01623 0.01582 4.45521 R16 5.76993 0.00259 0.00000 -0.16990 -0.17356 5.59638 R17 2.07887 0.00005 0.00000 -0.00004 -0.00004 2.07883 R18 2.07948 -0.00018 0.00000 -0.00088 -0.00088 2.07859 R19 4.53890 -0.00424 0.00000 -0.04180 -0.04046 4.49844 A1 2.12478 -0.00064 0.00000 -0.00900 -0.00891 2.11587 A2 2.08195 0.00030 0.00000 0.00899 0.00899 2.09094 A3 2.06623 0.00026 0.00000 -0.00152 -0.00180 2.06443 A4 2.08437 -0.00026 0.00000 0.00674 0.00698 2.09135 A5 1.75187 0.00200 0.00000 -0.00674 -0.01045 1.74142 A6 2.13623 -0.00124 0.00000 -0.01962 -0.01719 2.11904 A7 1.74442 -0.00008 0.00000 0.01347 0.01644 1.76087 A8 1.99061 0.00118 0.00000 0.01396 0.01164 2.00225 A9 2.10408 0.00025 0.00000 -0.00609 -0.00556 2.09852 A10 1.68455 0.00171 0.00000 0.03536 0.03290 1.71744 A11 2.11424 0.00022 0.00000 -0.00110 0.00018 2.11442 A12 1.79899 -0.00074 0.00000 -0.01687 -0.01511 1.78388 A13 2.00715 -0.00084 0.00000 -0.00114 -0.00280 2.00435 A14 2.10555 -0.00078 0.00000 0.00379 0.00356 2.10911 A15 2.06783 0.00091 0.00000 -0.00412 -0.00412 2.06370 A16 2.09672 -0.00015 0.00000 0.00043 0.00050 2.09722 A17 1.53517 0.00012 0.00000 0.02670 0.02854 1.56371 A18 1.63404 0.00082 0.00000 -0.03631 -0.03177 1.60228 A19 1.90400 -0.00097 0.00000 0.02117 0.01378 1.91778 A20 1.05745 0.00031 0.00000 0.00544 0.00802 1.06547 A21 1.99763 0.00020 0.00000 0.00649 0.00710 2.00473 A22 2.09841 0.00071 0.00000 -0.00171 -0.00199 2.09642 A23 1.35010 -0.00013 0.00000 -0.03950 -0.03613 1.31397 A24 1.86818 0.00116 0.00000 -0.10351 -0.10296 1.76522 A25 2.10585 -0.00083 0.00000 -0.00919 -0.00901 2.09684 A26 2.12275 0.00029 0.00000 -0.03828 -0.03858 2.08417 A27 2.26890 -0.00054 0.00000 0.08649 0.08549 2.35440 A28 1.60465 0.00002 0.00000 0.07902 0.07515 1.67980 A29 0.75889 0.00142 0.00000 0.00903 0.01243 0.77132 A30 1.90558 0.00007 0.00000 0.01516 0.01018 1.91576 A31 1.60749 -0.00041 0.00000 -0.02118 -0.02123 1.58626 A32 1.56932 -0.00043 0.00000 0.00112 0.00519 1.57451 A33 2.09160 -0.00053 0.00000 0.00220 0.00365 2.09525 A34 2.08943 0.00152 0.00000 0.00488 0.00392 2.09335 A35 2.01904 -0.00072 0.00000 -0.00584 -0.00585 2.01318 A36 1.22898 0.00104 0.00000 0.03413 0.03873 1.26770 A37 1.99697 -0.00118 0.00000 0.04149 0.03859 2.03556 A38 1.23851 0.00380 0.00000 0.08402 0.08261 1.32111 D1 2.90972 0.00050 0.00000 0.02944 0.02827 2.93799 D2 1.02908 -0.00061 0.00000 0.01505 0.01264 1.04172 D3 -0.65419 -0.00011 0.00000 0.03593 0.03509 -0.61910 D4 -0.07620 0.00110 0.00000 0.04113 0.04093 -0.03527 D5 -1.95684 -0.00001 0.00000 0.02674 0.02530 -1.93154 D6 2.64308 0.00049 0.00000 0.04762 0.04775 2.69083 D7 -0.05512 0.00049 0.00000 0.03567 0.03527 -0.01985 D8 -3.02382 0.00067 0.00000 0.03507 0.03567 -2.98815 D9 2.93215 -0.00010 0.00000 0.02500 0.02374 2.95589 D10 -0.03655 0.00007 0.00000 0.02439 0.02414 -0.01241 D11 -0.66084 -0.00125 0.00000 -0.16139 -0.16057 -0.82141 D12 -2.80202 -0.00051 0.00000 -0.15858 -0.15790 -2.95992 D13 1.46187 0.00023 0.00000 -0.15244 -0.15191 1.30996 D14 -2.80112 -0.00160 0.00000 -0.17083 -0.16998 -2.97109 D15 1.34089 -0.00086 0.00000 -0.16803 -0.16731 1.17358 D16 -0.67841 -0.00012 0.00000 -0.16189 -0.16131 -0.83972 D17 1.31982 0.00003 0.00000 -0.00817 -0.00752 1.31230 D18 -2.22343 -0.00084 0.00000 -0.00306 -0.00162 -2.22505 D19 -2.96729 -0.00039 0.00000 0.00324 0.00454 -2.96275 D20 -0.00144 -0.00046 0.00000 0.00341 0.00368 0.00223 D21 -1.05824 -0.00006 0.00000 0.00442 0.00632 -1.05191 D22 1.90761 -0.00014 0.00000 0.00459 0.00546 1.91307 D23 0.55062 0.00093 0.00000 0.02961 0.02986 0.58048 D24 -2.76672 0.00086 0.00000 0.02978 0.02900 -2.73772 D25 -3.00852 -0.00068 0.00000 -0.14572 -0.14578 3.12889 D26 -1.01216 -0.00047 0.00000 -0.13742 -0.13741 -1.14957 D27 1.15611 -0.00132 0.00000 -0.15771 -0.15780 0.99831 D28 1.33916 -0.00188 0.00000 -0.00618 -0.00772 1.33143 D29 -0.85317 -0.00002 0.00000 -0.14460 -0.14464 -0.99781 D30 1.14318 0.00018 0.00000 -0.13630 -0.13626 1.00691 D31 -2.97173 -0.00066 0.00000 -0.15659 -0.15666 -3.12839 D32 -2.78869 -0.00123 0.00000 -0.00506 -0.00658 -2.79527 D33 -0.28871 0.00107 0.00000 0.18519 0.18553 -0.10318 D34 1.52892 0.00034 0.00000 0.16995 0.16755 1.69647 D35 -2.05754 0.00085 0.00000 0.17162 0.17046 -1.88709 D36 -2.01823 0.00124 0.00000 0.13919 0.14184 -1.87640 D37 -0.20060 0.00050 0.00000 0.12395 0.12385 -0.07676 D38 2.49612 0.00102 0.00000 0.12562 0.12676 2.62287 D39 1.56890 0.00098 0.00000 0.14903 0.15002 1.71892 D40 -2.89666 0.00024 0.00000 0.13379 0.13203 -2.76463 D41 -0.19993 0.00076 0.00000 0.13546 0.13494 -0.06500 D42 -0.68340 0.00102 0.00000 0.14018 0.14374 -0.53966 D43 1.13423 0.00029 0.00000 0.12495 0.12575 1.25998 D44 -2.45223 0.00081 0.00000 0.12662 0.12866 -2.32357 D45 -1.76293 -0.00155 0.00000 0.03689 0.03625 -1.72668 D46 -3.11648 -0.00108 0.00000 -0.06506 -0.06354 3.10317 D47 -0.58011 0.00064 0.00000 -0.09792 -0.09992 -0.68003 D48 -2.26107 -0.00138 0.00000 0.04144 0.04054 -2.22053 Item Value Threshold Converged? Maximum Force 0.012398 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.338148 0.001800 NO RMS Displacement 0.080666 0.001200 NO Predicted change in Energy=-2.542503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072453 0.053682 -0.147168 2 6 0 0.270021 -0.260834 -0.071652 3 6 0 -0.609126 2.416553 0.030372 4 6 0 -1.508725 1.379653 -0.108389 5 1 0 -1.827359 -0.746770 -0.079344 6 1 0 -2.591084 1.570371 -0.023558 7 1 0 -0.966695 3.436643 0.228098 8 1 0 0.579041 -1.303270 0.089045 9 6 0 0.214176 1.863327 1.893095 10 1 0 0.882529 2.736091 1.848073 11 1 0 -0.741947 2.039185 2.407136 12 6 0 0.733860 0.590312 1.815899 13 1 0 1.809349 0.444320 1.636571 14 1 0 0.223455 -0.242600 2.321492 15 1 0 0.401214 2.356477 -0.404746 16 1 0 1.040484 0.383980 -0.535707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380891 0.000000 3 C 2.414405 2.819878 0.000000 4 C 1.396438 2.420018 1.379744 0.000000 5 H 1.102364 2.152951 3.391569 2.150360 0.000000 6 H 2.149853 3.397286 2.155711 1.102302 2.440396 7 H 3.405354 3.910327 1.098879 2.153655 4.282080 8 H 2.150476 1.099085 3.905415 3.405264 2.475643 9 C 3.015444 2.894030 2.110361 2.684821 3.856292 10 H 3.872759 3.611380 2.373010 3.374279 4.815470 11 H 3.252065 3.529668 2.410199 2.711235 3.888734 12 C 2.721098 2.121896 2.885633 3.058617 3.455370 13 H 3.411614 2.405161 3.509787 3.863852 4.193889 14 H 2.803827 2.393667 3.607425 3.396539 3.197506 15 H 2.746072 2.641681 1.101691 2.165614 3.834393 16 H 2.173606 1.106683 2.678248 2.769916 3.116310 6 7 8 9 10 6 H 0.000000 7 H 2.486955 0.000000 8 H 4.280209 4.987526 0.000000 9 C 3.410113 2.577207 3.662657 0.000000 10 H 4.114352 2.556310 4.416188 1.100200 0.000000 11 H 3.089882 2.598386 4.276746 1.099698 1.853955 12 C 3.924204 3.676222 2.567420 1.377171 2.151164 13 H 4.836097 4.317895 2.638667 2.150340 2.481117 14 H 4.087513 4.397225 2.497055 2.149078 3.087248 15 H 3.117229 1.854299 3.697188 2.357595 2.334730 16 H 3.854622 3.732415 1.857433 2.961474 3.352578 11 12 13 14 15 11 H 0.000000 12 C 2.151000 0.000000 13 H 3.105878 1.100067 0.000000 14 H 2.479088 1.099945 1.859041 0.000000 15 H 3.051913 2.856792 3.131479 3.770832 0.000000 16 H 3.817996 2.380471 2.305122 3.037059 2.077633 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 -1.218630 -0.742783 0.300764 2 6 0 -0.327274 -1.433747 -0.496049 3 6 0 -0.436417 1.383774 -0.533053 4 6 0 -1.281949 0.651984 0.275188 5 1 0 -1.781638 -1.276942 1.083645 6 1 0 -1.902029 1.159933 1.031865 7 1 0 -0.375341 2.475642 -0.425213 8 1 0 -0.158374 -2.506144 -0.324505 9 6 0 1.401022 0.750600 0.289460 10 1 0 1.934664 1.380905 -0.437439 11 1 0 1.179165 1.238679 1.249613 12 6 0 1.498470 -0.621223 0.217329 13 1 0 2.050696 -1.091501 -0.609734 14 1 0 1.415101 -1.226355 1.132066 15 1 0 -0.103588 0.995752 -1.508956 16 1 0 -0.069984 -1.081606 -1.513175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3922006 3.8718312 2.4688028 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3396665194 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111974754275 A.U. after 15 cycles Convg = 0.2049D-08 -V/T = 1.0052 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 -0.000836448 -0.001642191 -0.001141557 2 6 0.003516871 0.000525007 -0.000718286 3 6 0.001495715 0.002229302 0.000209743 4 6 -0.002426701 -0.001080901 -0.000977421 5 1 0.000439874 0.000001255 0.000381782 6 1 0.000519100 0.000577832 0.000109521 7 1 -0.000024908 -0.000136762 0.000085459 8 1 0.000276294 0.000035386 -0.000649972 9 6 -0.001374333 0.007252718 0.001896781 10 1 0.000380940 0.000447083 -0.000640862 11 1 -0.000113519 -0.000138101 0.000628194 12 6 0.001446099 -0.006134523 -0.000697527 13 1 0.000193121 -0.000179527 0.000468200 14 1 -0.000042189 -0.000451962 -0.000629164 15 1 -0.000558225 0.000743215 -0.000548292 16 1 -0.002891692 -0.002047831 0.002223402 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252718 RMS 0.001789084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006412648 RMS 0.000878867 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15826 0.00166 0.00757 0.00840 0.00941 Eigenvalues --- 0.01078 0.01199 0.01337 0.01561 0.01815 Eigenvalues --- 0.02025 0.02084 0.02684 0.02980 0.02999 Eigenvalues --- 0.03313 0.03929 0.04253 0.04515 0.04882 Eigenvalues --- 0.05199 0.05610 0.05880 0.06590 0.07535 Eigenvalues --- 0.10688 0.12636 0.15185 0.25529 0.28378 Eigenvalues --- 0.30458 0.31043 0.31724 0.32588 0.34101 Eigenvalues --- 0.37697 0.37949 0.40227 0.40712 0.42314 Eigenvalues --- 0.47471 0.50044 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.57127 -0.45711 0.24321 -0.23942 0.22708 R14 R1 R7 D3 A38 1 0.19959 0.18149 0.17871 -0.14422 -0.12809 RFO step: Lambda0=6.019569968D-06 Lambda=-6.28748813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02941820 RMS(Int)= 0.00055211 Iteration 2 RMS(Cart)= 0.00059468 RMS(Int)= 0.00021189 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60951 0.00132 0.00000 -0.00001 0.00005 2.60956 R2 2.63888 0.00212 0.00000 0.00061 0.00070 2.63959 R3 2.08317 -0.00028 0.00000 -0.00108 -0.00108 2.08208 R4 2.07697 -0.00005 0.00000 -0.00010 -0.00010 2.07687 R5 4.00980 0.00041 0.00000 0.02025 0.02022 4.03003 R6 2.09133 -0.00270 0.00000 -0.01402 -0.01377 2.07756 R7 2.60734 0.00262 0.00000 0.00678 0.00681 2.61415 R8 2.07658 -0.00010 0.00000 0.00010 0.00010 2.07668 R9 3.98800 0.00067 0.00000 0.00341 0.00347 3.99148 R10 2.08189 -0.00053 0.00000 -0.00123 -0.00096 2.08094 R11 2.08305 -0.00040 0.00000 -0.00133 -0.00133 2.08172 R12 2.07908 0.00061 0.00000 0.00026 0.00026 2.07934 R13 2.07813 0.00037 0.00000 -0.00086 -0.00086 2.07727 R14 2.60248 0.00641 0.00000 0.01974 0.01970 2.62217 R15 4.45521 0.00052 0.00000 0.03266 0.03250 4.48770 R16 5.59638 0.00146 0.00000 -0.05844 -0.05880 5.53757 R17 2.07883 0.00014 0.00000 0.00021 0.00021 2.07904 R18 2.07859 0.00007 0.00000 -0.00085 -0.00085 2.07774 R19 4.49844 -0.00161 0.00000 -0.02622 -0.02595 4.47248 A1 2.11587 -0.00004 0.00000 -0.00273 -0.00287 2.11300 A2 2.09094 -0.00038 0.00000 -0.00860 -0.00859 2.08235 A3 2.06443 0.00039 0.00000 0.00891 0.00888 2.07331 A4 2.09135 0.00000 0.00000 0.00362 0.00363 2.09497 A5 1.74142 0.00080 0.00000 -0.00252 -0.00279 1.73864 A6 2.11904 -0.00036 0.00000 0.00376 0.00396 2.12300 A7 1.76087 -0.00020 0.00000 0.01573 0.01581 1.77668 A8 2.00225 0.00026 0.00000 -0.00478 -0.00498 1.99727 A9 2.09852 0.00025 0.00000 -0.00556 -0.00546 2.09306 A10 1.71744 0.00053 0.00000 0.01423 0.01408 1.73152 A11 2.11442 0.00012 0.00000 -0.00071 -0.00063 2.11379 A12 1.78388 -0.00037 0.00000 -0.01595 -0.01576 1.76812 A13 2.00435 -0.00048 0.00000 0.00073 0.00047 2.00482 A14 2.10911 -0.00017 0.00000 0.00480 0.00465 2.11376 A15 2.06370 0.00075 0.00000 0.01447 0.01448 2.07818 A16 2.09722 -0.00058 0.00000 -0.02111 -0.02105 2.07617 A17 1.56371 -0.00002 0.00000 -0.00222 -0.00207 1.56165 A18 1.60228 0.00023 0.00000 -0.00301 -0.00244 1.59983 A19 1.91778 -0.00040 0.00000 0.00099 0.00017 1.91795 A20 1.06547 0.00016 0.00000 0.00598 0.00617 1.07164 A21 2.00473 0.00004 0.00000 0.00896 0.00904 2.01377 A22 2.09642 0.00018 0.00000 -0.00496 -0.00503 2.09139 A23 1.31397 -0.00016 0.00000 -0.02635 -0.02580 1.28817 A24 1.76522 0.00050 0.00000 -0.04672 -0.04664 1.71858 A25 2.09684 -0.00013 0.00000 -0.00152 -0.00148 2.09535 A26 2.08417 0.00000 0.00000 -0.01064 -0.01082 2.07335 A27 2.35440 -0.00022 0.00000 0.03469 0.03467 2.38907 A28 1.67980 0.00002 0.00000 0.02603 0.02559 1.70538 A29 0.77132 0.00071 0.00000 0.01157 0.01202 0.78333 A30 1.91576 -0.00040 0.00000 -0.00172 -0.00229 1.91347 A31 1.58626 0.00002 0.00000 -0.00811 -0.00804 1.57823 A32 1.57451 0.00011 0.00000 0.01105 0.01144 1.58594 A33 2.09525 -0.00021 0.00000 -0.00319 -0.00312 2.09212 A34 2.09335 0.00055 0.00000 0.00067 0.00064 2.09398 A35 2.01318 -0.00024 0.00000 0.00227 0.00228 2.01547 A36 1.26770 0.00050 0.00000 0.00833 0.00857 1.27628 A37 2.03556 -0.00032 0.00000 0.01720 0.01697 2.05254 A38 1.32111 0.00158 0.00000 0.04118 0.04119 1.36230 D1 2.93799 0.00029 0.00000 0.01703 0.01685 2.95484 D2 1.04172 0.00000 0.00000 -0.00172 -0.00188 1.03983 D3 -0.61910 0.00006 0.00000 0.02321 0.02312 -0.59597 D4 -0.03527 0.00045 0.00000 0.03315 0.03305 -0.00221 D5 -1.93154 0.00016 0.00000 0.01440 0.01432 -1.91722 D6 2.69083 0.00022 0.00000 0.03933 0.03933 2.73016 D7 -0.01985 0.00026 0.00000 0.01345 0.01350 -0.00635 D8 -2.98815 0.00031 0.00000 0.02755 0.02783 -2.96032 D9 2.95589 0.00003 0.00000 -0.00405 -0.00425 2.95163 D10 -0.01241 0.00008 0.00000 0.01005 0.01007 -0.00234 D11 -0.82141 -0.00041 0.00000 -0.05010 -0.05006 -0.87147 D12 -2.95992 -0.00010 0.00000 -0.04266 -0.04264 -3.00256 D13 1.30996 0.00014 0.00000 -0.04505 -0.04500 1.26496 D14 -2.97109 -0.00062 0.00000 -0.05833 -0.05830 -3.02939 D15 1.17358 -0.00030 0.00000 -0.05089 -0.05088 1.12270 D16 -0.83972 -0.00007 0.00000 -0.05328 -0.05324 -0.89296 D17 1.31230 -0.00019 0.00000 -0.01240 -0.01269 1.29961 D18 -2.22505 -0.00045 0.00000 -0.00476 -0.00496 -2.23001 D19 -2.96275 -0.00015 0.00000 0.01062 0.01071 -2.95204 D20 0.00223 -0.00007 0.00000 -0.00018 -0.00010 0.00214 D21 -1.05191 -0.00016 0.00000 -0.00120 -0.00100 -1.05291 D22 1.91307 -0.00008 0.00000 -0.01199 -0.01180 1.90127 D23 0.58048 0.00029 0.00000 0.02659 0.02663 0.60710 D24 -2.73772 0.00037 0.00000 0.01580 0.01582 -2.72190 D25 3.12889 -0.00042 0.00000 -0.06134 -0.06142 3.06747 D26 -1.14957 -0.00038 0.00000 -0.05247 -0.05245 -1.20202 D27 0.99831 -0.00053 0.00000 -0.05523 -0.05513 0.94318 D28 1.33143 -0.00098 0.00000 -0.00803 -0.00834 1.32310 D29 -0.99781 -0.00009 0.00000 -0.06732 -0.06741 -1.06522 D30 1.00691 -0.00005 0.00000 -0.05845 -0.05844 0.94848 D31 -3.12839 -0.00019 0.00000 -0.06121 -0.06112 3.09368 D32 -2.79527 -0.00065 0.00000 -0.01402 -0.01432 -2.80959 D33 -0.10318 0.00037 0.00000 0.06067 0.06053 -0.04265 D34 1.69647 0.00002 0.00000 0.04768 0.04733 1.74380 D35 -1.88709 0.00023 0.00000 0.04762 0.04738 -1.83971 D36 -1.87640 0.00057 0.00000 0.06522 0.06544 -1.81095 D37 -0.07676 0.00021 0.00000 0.05223 0.05225 -0.02450 D38 2.62287 0.00043 0.00000 0.05217 0.05230 2.67517 D39 1.71892 0.00031 0.00000 0.05673 0.05677 1.77569 D40 -2.76463 -0.00004 0.00000 0.04374 0.04358 -2.72104 D41 -0.06500 0.00017 0.00000 0.04368 0.04362 -0.02137 D42 -0.53966 0.00038 0.00000 0.04973 0.05017 -0.48949 D43 1.25998 0.00003 0.00000 0.03674 0.03698 1.29696 D44 -2.32357 0.00024 0.00000 0.03668 0.03702 -2.28655 D45 -1.72668 -0.00046 0.00000 0.02577 0.02570 -1.70098 D46 3.10317 -0.00019 0.00000 -0.00031 0.00007 3.10324 D47 -0.68003 0.00048 0.00000 -0.01320 -0.01336 -0.69339 D48 -2.22053 -0.00048 0.00000 0.03044 0.03014 -2.19038 Item Value Threshold Converged? Maximum Force 0.006413 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.104185 0.001800 NO RMS Displacement 0.029380 0.001200 NO Predicted change in Energy=-3.397810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066472 0.043623 -0.163658 2 6 0 0.278222 -0.259382 -0.080455 3 6 0 -0.621465 2.415167 0.034321 4 6 0 -1.511875 1.366455 -0.110662 5 1 0 -1.807590 -0.768922 -0.096870 6 1 0 -2.590493 1.564275 -0.005921 7 1 0 -0.995080 3.425347 0.252499 8 1 0 0.599964 -1.301742 0.053106 9 6 0 0.232284 1.879545 1.890555 10 1 0 0.928995 2.726710 1.803112 11 1 0 -0.706467 2.094317 2.420609 12 6 0 0.714955 0.579981 1.830751 13 1 0 1.788975 0.401103 1.673006 14 1 0 0.168628 -0.232519 2.331011 15 1 0 0.378208 2.380594 -0.426185 16 1 0 1.045950 0.402570 -0.506001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380919 0.000000 3 C 2.421043 2.824150 0.000000 4 C 1.396809 2.418410 1.383347 0.000000 5 H 1.101792 2.147210 3.400371 2.155799 0.000000 6 H 2.158680 3.400118 2.145392 1.101598 2.462725 7 H 3.407982 3.912721 1.098933 2.153602 4.286504 8 H 2.152674 1.099032 3.912500 3.406752 2.470366 9 C 3.045844 2.908952 2.112198 2.703743 3.889128 10 H 3.879308 3.589997 2.372679 3.386839 4.828900 11 H 3.318642 3.572791 2.409261 2.754234 3.968414 12 C 2.727422 2.132598 2.895011 3.057189 3.449420 13 H 3.413898 2.406915 3.542874 3.874143 4.175727 14 H 2.797338 2.414104 3.592947 3.367874 3.176125 15 H 2.759974 2.664395 1.101185 2.168052 3.847806 16 H 2.169878 1.099398 2.668851 2.761854 3.111667 6 7 8 9 10 6 H 0.000000 7 H 2.464896 0.000000 8 H 4.289120 4.992925 0.000000 9 C 3.415273 2.564986 3.692154 0.000000 10 H 4.124398 2.567987 4.404454 1.100337 0.000000 11 H 3.117459 2.560398 4.341089 1.099244 1.859021 12 C 3.907453 3.675760 2.591164 1.387593 2.157551 13 H 4.832339 4.349121 2.633914 2.157870 2.482930 14 H 4.037632 4.365136 2.553065 2.158440 3.100624 15 H 3.107440 1.854196 3.720013 2.374790 2.322268 16 H 3.850111 3.725360 1.848292 2.930357 3.278309 11 12 13 14 15 11 H 0.000000 12 C 2.159071 0.000000 13 H 3.106946 1.100181 0.000000 14 H 2.487566 1.099494 1.860099 0.000000 15 H 3.059855 2.906780 3.211736 3.804525 0.000000 16 H 3.807627 2.366737 2.302207 3.036720 2.089217 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 -1.277327 -0.662326 0.293926 2 6 0 -0.431745 -1.406738 -0.504685 3 6 0 -0.340672 1.415892 -0.521633 4 6 0 -1.235360 0.733812 0.283321 5 1 0 -1.869302 -1.169527 1.072552 6 1 0 -1.795461 1.291990 1.050291 7 1 0 -0.197251 2.497208 -0.388071 8 1 0 -0.352536 -2.493218 -0.359221 9 6 0 1.467260 0.658114 0.264837 10 1 0 2.023233 1.212643 -0.505964 11 1 0 1.316161 1.192960 1.213228 12 6 0 1.448718 -0.729110 0.238721 13 1 0 1.970457 -1.269014 -0.565449 14 1 0 1.302863 -1.294204 1.170538 15 1 0 -0.060659 1.030774 -1.514550 16 1 0 -0.122746 -1.057472 -1.500279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755933 3.8473807 2.4516526 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1504281765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111770978688 A.U. after 13 cycles Convg = 0.5932D-08 -V/T = 1.0052 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 0.000226131 -0.000391182 0.000653217 2 6 0.001073678 -0.001038611 0.000883997 3 6 -0.000489344 -0.001011642 -0.000456051 4 6 0.000327214 0.002289314 0.000937248 5 1 -0.000601389 0.000456564 -0.000396598 6 1 -0.000409736 -0.001230764 -0.000407742 7 1 0.000045513 0.000052934 -0.000213338 8 1 -0.000188580 0.000012406 0.000345060 9 6 0.002792158 -0.004922493 -0.000796703 10 1 0.000104102 -0.000047366 0.000349735 11 1 0.000030671 -0.000183148 0.000074077 12 6 -0.002470562 0.005099481 0.000025205 13 1 -0.000432394 -0.000101889 0.000033329 14 1 -0.000013211 0.000061282 -0.000758548 15 1 -0.000170296 0.000225624 0.000340295 16 1 0.000176047 0.000729492 -0.000613184 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099481 RMS 0.001298889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004912033 RMS 0.000612363 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15815 -0.00352 0.00593 0.00813 0.00947 Eigenvalues --- 0.01082 0.01214 0.01319 0.01633 0.01844 Eigenvalues --- 0.02030 0.02111 0.02737 0.02951 0.03004 Eigenvalues --- 0.03299 0.03929 0.04338 0.04624 0.04966 Eigenvalues --- 0.05371 0.05647 0.05897 0.06652 0.07533 Eigenvalues --- 0.10714 0.12626 0.15407 0.25790 0.28450 Eigenvalues --- 0.30533 0.31049 0.31735 0.32696 0.34213 Eigenvalues --- 0.37715 0.38157 0.40238 0.40734 0.42468 Eigenvalues --- 0.47517 0.50815 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.57436 -0.45315 0.24327 -0.23596 0.22872 R14 R7 R1 D3 A38 1 0.20408 0.18137 0.17859 -0.14312 -0.12764 RFO step: Lambda0=6.494347385D-06 Lambda=-3.84079376D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.07419543 RMS(Int)= 0.00382526 Iteration 2 RMS(Cart)= 0.00405734 RMS(Int)= 0.00171005 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00171004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60956 0.00032 0.00000 0.01303 0.01272 2.62228 R2 2.63959 0.00003 0.00000 0.01320 0.01386 2.65344 R3 2.08208 0.00004 0.00000 0.00014 0.00014 2.08222 R4 2.07687 -0.00003 0.00000 -0.00128 -0.00128 2.07559 R5 4.03003 -0.00066 0.00000 -0.09873 -0.09725 3.93278 R6 2.07756 0.00067 0.00000 0.01520 0.01646 2.09402 R7 2.61415 -0.00073 0.00000 -0.00917 -0.00818 2.60597 R8 2.07668 -0.00001 0.00000 0.00061 0.00061 2.07729 R9 3.99148 0.00042 0.00000 0.02757 0.02721 4.01868 R10 2.08094 -0.00009 0.00000 0.00343 0.00523 2.08617 R11 2.08172 0.00014 0.00000 0.00183 0.00183 2.08355 R12 2.07934 0.00000 0.00000 0.00065 0.00065 2.07999 R13 2.07727 -0.00003 0.00000 0.00235 0.00235 2.07962 R14 2.62217 -0.00491 0.00000 -0.05103 -0.05032 2.57185 R15 4.48770 -0.00016 0.00000 0.00921 0.00872 4.49642 R16 5.53757 -0.00059 0.00000 -0.15358 -0.15568 5.38189 R17 2.07904 -0.00041 0.00000 0.00037 0.00037 2.07942 R18 2.07774 -0.00038 0.00000 -0.00023 -0.00023 2.07751 R19 4.47248 0.00023 0.00000 -0.00668 -0.00725 4.46524 A1 2.11300 0.00020 0.00000 0.00124 0.00096 2.11396 A2 2.08235 0.00075 0.00000 0.04616 0.04639 2.12874 A3 2.07331 -0.00094 0.00000 -0.04435 -0.04460 2.02871 A4 2.09497 0.00005 0.00000 -0.00365 -0.00361 2.09137 A5 1.73864 -0.00088 0.00000 -0.03411 -0.03644 1.70220 A6 2.12300 -0.00021 0.00000 -0.01603 -0.01356 2.10944 A7 1.77668 0.00053 0.00000 -0.00293 -0.00062 1.77605 A8 1.99727 0.00020 0.00000 0.01999 0.01779 2.01506 A9 2.09306 -0.00011 0.00000 -0.00303 -0.00335 2.08972 A10 1.73152 -0.00033 0.00000 -0.00218 -0.00473 1.72679 A11 2.11379 0.00037 0.00000 0.01109 0.01284 2.12662 A12 1.76812 0.00046 0.00000 0.00122 0.00325 1.77137 A13 2.00482 -0.00020 0.00000 -0.00384 -0.00483 1.99999 A14 2.11376 -0.00006 0.00000 -0.00418 -0.00308 2.11068 A15 2.07818 -0.00133 0.00000 -0.06593 -0.06690 2.01128 A16 2.07617 0.00139 0.00000 0.07479 0.07410 2.15028 A17 1.56165 0.00018 0.00000 0.02842 0.02977 1.59142 A18 1.59983 -0.00006 0.00000 -0.04063 -0.03648 1.56335 A19 1.91795 0.00005 0.00000 0.01047 0.00488 1.92282 A20 1.07164 0.00022 0.00000 0.01924 0.02142 1.09306 A21 2.01377 0.00007 0.00000 -0.00559 -0.00446 2.00931 A22 2.09139 0.00014 0.00000 0.00383 0.00338 2.09477 A23 1.28817 0.00011 0.00000 -0.02425 -0.02104 1.26713 A24 1.71858 0.00001 0.00000 -0.09238 -0.09249 1.62609 A25 2.09535 -0.00028 0.00000 0.00192 0.00136 2.09672 A26 2.07335 -0.00007 0.00000 -0.05341 -0.05310 2.02025 A27 2.38907 0.00011 0.00000 0.07840 0.07653 2.46560 A28 1.70538 0.00021 0.00000 0.06939 0.06612 1.77150 A29 0.78333 0.00021 0.00000 0.01936 0.02204 0.80538 A30 1.91347 0.00131 0.00000 0.01709 0.01254 1.92601 A31 1.57823 -0.00063 0.00000 -0.05179 -0.05184 1.52639 A32 1.58594 -0.00063 0.00000 0.01601 0.01963 1.60558 A33 2.09212 0.00006 0.00000 0.01497 0.01622 2.10835 A34 2.09398 -0.00011 0.00000 0.00604 0.00499 2.09898 A35 2.01547 -0.00001 0.00000 -0.01506 -0.01498 2.00048 A36 1.27628 -0.00056 0.00000 0.00921 0.01307 1.28935 A37 2.05254 -0.00045 0.00000 0.03983 0.03814 2.09068 A38 1.36230 -0.00065 0.00000 0.02244 0.01957 1.38187 D1 2.95484 -0.00036 0.00000 -0.00365 -0.00461 2.95023 D2 1.03983 -0.00043 0.00000 0.02435 0.02151 1.06134 D3 -0.59597 -0.00017 0.00000 0.00186 0.00126 -0.59472 D4 -0.00221 -0.00032 0.00000 -0.01829 -0.01860 -0.02082 D5 -1.91722 -0.00039 0.00000 0.00971 0.00751 -1.90971 D6 2.73016 -0.00013 0.00000 -0.01279 -0.01274 2.71742 D7 -0.00635 -0.00012 0.00000 0.03060 0.02949 0.02314 D8 -2.96032 -0.00028 0.00000 -0.00614 -0.00461 -2.96493 D9 2.95163 0.00002 0.00000 0.05450 0.05188 3.00352 D10 -0.00234 -0.00014 0.00000 0.01777 0.01779 0.01545 D11 -0.87147 0.00004 0.00000 -0.15233 -0.15096 -1.02243 D12 -3.00256 -0.00006 0.00000 -0.15053 -0.14948 3.13114 D13 1.26496 -0.00003 0.00000 -0.13466 -0.13333 1.13163 D14 -3.02939 0.00012 0.00000 -0.13500 -0.13424 3.11955 D15 1.12270 0.00002 0.00000 -0.13319 -0.13276 0.98994 D16 -0.89296 0.00005 0.00000 -0.11732 -0.11661 -1.00957 D17 1.29961 0.00016 0.00000 0.01024 0.01054 1.31015 D18 -2.23001 0.00031 0.00000 0.01086 0.01188 -2.21813 D19 -2.95204 0.00012 0.00000 0.02009 0.02137 -2.93067 D20 0.00214 -0.00001 0.00000 0.04199 0.04271 0.04485 D21 -1.05291 0.00042 0.00000 0.01901 0.02095 -1.03196 D22 1.90127 0.00030 0.00000 0.04091 0.04229 1.94356 D23 0.60710 -0.00002 0.00000 0.00930 0.00931 0.61641 D24 -2.72190 -0.00014 0.00000 0.03119 0.03064 -2.69126 D25 3.06747 0.00014 0.00000 -0.11953 -0.11885 2.94862 D26 -1.20202 0.00022 0.00000 -0.12448 -0.12329 -1.32531 D27 0.94318 -0.00010 0.00000 -0.13783 -0.13663 0.80655 D28 1.32310 0.00026 0.00000 0.00393 0.00314 1.32623 D29 -1.06522 0.00006 0.00000 -0.12313 -0.12302 -1.18824 D30 0.94848 0.00014 0.00000 -0.12808 -0.12746 0.82102 D31 3.09368 -0.00018 0.00000 -0.14143 -0.14080 2.95288 D32 -2.80959 0.00018 0.00000 0.00033 -0.00103 -2.81062 D33 -0.04265 0.00026 0.00000 0.17408 0.17448 0.13183 D34 1.74380 0.00038 0.00000 0.12791 0.12560 1.86941 D35 -1.83971 0.00023 0.00000 0.13941 0.13837 -1.70134 D36 -1.81095 -0.00006 0.00000 0.12982 0.13206 -1.67890 D37 -0.02450 0.00005 0.00000 0.08365 0.08318 0.05867 D38 2.67517 -0.00010 0.00000 0.09515 0.09594 2.77111 D39 1.77569 0.00008 0.00000 0.13082 0.13243 1.90812 D40 -2.72104 0.00020 0.00000 0.08465 0.08355 -2.63749 D41 -0.02137 0.00004 0.00000 0.09615 0.09632 0.07495 D42 -0.48949 0.00017 0.00000 0.14050 0.14431 -0.34518 D43 1.29696 0.00029 0.00000 0.09433 0.09543 1.39239 D44 -2.28655 0.00014 0.00000 0.10583 0.10819 -2.17836 D45 -1.70098 -0.00021 0.00000 0.00906 0.00896 -1.69202 D46 3.10324 -0.00046 0.00000 -0.07949 -0.07748 3.02576 D47 -0.69339 -0.00012 0.00000 -0.14346 -0.14719 -0.84058 D48 -2.19038 -0.00012 0.00000 0.01682 0.01617 -2.17421 Item Value Threshold Converged? Maximum Force 0.004912 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.315733 0.001800 NO RMS Displacement 0.074458 0.001200 NO Predicted change in Energy=-1.767563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031025 0.039577 -0.150319 2 6 0 0.328389 -0.226378 -0.067641 3 6 0 -0.657287 2.424661 0.038608 4 6 0 -1.518581 1.354676 -0.083848 5 1 0 -1.785753 -0.762286 -0.111455 6 1 0 -2.612801 1.445892 0.016244 7 1 0 -1.054804 3.418739 0.287916 8 1 0 0.675977 -1.260474 0.059679 9 6 0 0.291298 1.878236 1.861796 10 1 0 1.055486 2.658406 1.724500 11 1 0 -0.606145 2.195286 2.414196 12 6 0 0.646021 0.564673 1.830907 13 1 0 1.700335 0.268126 1.724532 14 1 0 0.001550 -0.194358 2.296894 15 1 0 0.332015 2.435098 -0.451168 16 1 0 1.072065 0.477247 -0.491624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387650 0.000000 3 C 2.421570 2.830345 0.000000 4 C 1.404142 2.431314 1.379019 0.000000 5 H 1.101866 2.181447 3.384167 2.133933 0.000000 6 H 2.123083 3.384393 2.186898 1.102568 2.361433 7 H 3.407543 3.914910 1.099256 2.147942 4.263186 8 H 2.155942 1.098355 3.918962 3.416971 2.517457 9 C 3.029490 2.855433 2.126595 2.708377 3.896179 10 H 3.837543 3.473099 2.414635 3.405240 4.810873 11 H 3.377032 3.591284 2.387184 2.789156 4.064187 12 C 2.648294 2.081138 2.893182 2.995979 3.383358 13 H 3.320788 2.310553 3.612668 3.848669 4.072518 14 H 2.666418 2.387231 3.520395 3.221527 3.052398 15 H 2.772527 2.688970 1.103951 2.174153 3.850144 16 H 2.175094 1.108109 2.657862 2.765431 3.138168 6 7 8 9 10 6 H 0.000000 7 H 2.528494 0.000000 8 H 4.259385 4.994270 0.000000 9 C 3.467963 2.581131 3.639657 0.000000 10 H 4.224294 2.663683 4.274725 1.100681 0.000000 11 H 3.215343 2.493832 4.373770 1.100486 1.857735 12 C 3.832684 3.663239 2.543484 1.360966 2.136048 13 H 4.786285 4.425045 2.481465 2.143987 2.475736 14 H 3.837527 4.266889 2.568382 2.137501 3.094621 15 H 3.141487 1.853932 3.746535 2.379402 2.303651 16 H 3.843754 3.712631 1.865609 2.847973 3.109491 11 12 13 14 15 11 H 0.000000 12 C 2.137064 0.000000 13 H 3.083737 1.100379 0.000000 14 H 2.468491 1.099370 1.851313 0.000000 15 H 3.024560 2.967314 3.361806 3.817733 0.000000 16 H 3.769859 2.362902 2.312964 3.061517 2.093440 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 -1.181093 -0.796656 0.269321 2 6 0 -0.247188 -1.422516 -0.544125 3 6 0 -0.496915 1.396389 -0.496485 4 6 0 -1.293920 0.602582 0.301228 5 1 0 -1.755194 -1.349122 1.030437 6 1 0 -1.938411 1.004146 1.100623 7 1 0 -0.455201 2.480353 -0.318595 8 1 0 -0.050327 -2.496366 -0.423817 9 6 0 1.407608 0.776179 0.218038 10 1 0 1.912972 1.296268 -0.609980 11 1 0 1.254782 1.380105 1.125224 12 6 0 1.458234 -0.581285 0.301452 13 1 0 2.046010 -1.168577 -0.419965 14 1 0 1.276889 -1.084499 1.261923 15 1 0 -0.196159 1.085627 -1.512202 16 1 0 0.024279 -0.996096 -1.530217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3811885 3.9219642 2.4926074 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5518730132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113555159560 A.U. after 14 cycles Convg = 0.8041D-08 -V/T = 1.0053 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 0.002045620 0.005863909 -0.003064063 2 6 -0.007765392 0.002924211 -0.002865874 3 6 -0.001310887 0.002849661 0.000793583 4 6 0.002602951 -0.011781634 -0.003532606 5 1 0.003871991 -0.002767932 0.000703992 6 1 0.001511611 0.006339603 0.001234606 7 1 0.000286697 0.000288398 -0.000485705 8 1 0.000428059 -0.000064806 -0.001002339 9 6 -0.006616634 0.025987931 0.001964721 10 1 -0.000271677 0.000902029 0.000108988 11 1 -0.000400422 0.000757786 -0.000285398 12 6 0.009135069 -0.026179390 -0.000216432 13 1 0.002258267 0.000574718 0.001942698 14 1 -0.000417235 -0.000862987 0.002216606 15 1 -0.002258850 -0.001064080 0.001359564 16 1 -0.003099168 -0.003767418 0.001127659 ------------------------------------------------------------------- Cartesian Forces: Max 0.026179390 RMS 0.006298265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024474697 RMS 0.003076319 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15628 -0.00863 0.00205 0.00796 0.01014 Eigenvalues --- 0.01106 0.01159 0.01279 0.01558 0.01846 Eigenvalues --- 0.02014 0.02097 0.02618 0.02947 0.03005 Eigenvalues --- 0.03335 0.03890 0.04275 0.04696 0.04926 Eigenvalues --- 0.05639 0.05874 0.06623 0.07244 0.08466 Eigenvalues --- 0.10963 0.12593 0.15303 0.27011 0.28717 Eigenvalues --- 0.30539 0.31052 0.31757 0.32661 0.34229 Eigenvalues --- 0.37727 0.39112 0.40245 0.40732 0.43736 Eigenvalues --- 0.48136 0.52672 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.57252 -0.45233 0.24528 -0.23776 0.22857 R14 R7 R1 D3 A38 1 0.21346 0.18544 0.17156 -0.14084 -0.12015 RFO step: Lambda0=5.955933091D-05 Lambda=-9.50369203D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03915341 RMS(Int)= 0.00191393 Iteration 2 RMS(Cart)= 0.00142884 RMS(Int)= 0.00111464 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00111464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62228 -0.00547 0.00000 -0.00300 -0.00271 2.61957 R2 2.65344 -0.00165 0.00000 0.00369 0.00392 2.65736 R3 2.08222 -0.00061 0.00000 -0.00155 -0.00155 2.08067 R4 2.07559 0.00008 0.00000 0.00400 0.00400 2.07959 R5 3.93278 0.00253 0.00000 -0.11107 -0.11049 3.82229 R6 2.09402 -0.00363 0.00000 -0.01133 -0.00958 2.08445 R7 2.60597 0.00056 0.00000 -0.00551 -0.00557 2.60039 R8 2.07729 0.00005 0.00000 -0.00107 -0.00107 2.07622 R9 4.01868 0.00039 0.00000 0.12662 0.12683 4.14551 R10 2.08617 -0.00235 0.00000 -0.01956 -0.01828 2.06789 R11 2.08355 -0.00086 0.00000 0.00064 0.00064 2.08419 R12 2.07999 0.00044 0.00000 -0.00362 -0.00362 2.07636 R13 2.07962 0.00040 0.00000 -0.00673 -0.00673 2.07288 R14 2.57185 0.02447 0.00000 0.05512 0.05376 2.62561 R15 4.49642 -0.00083 0.00000 -0.06384 -0.06447 4.43195 R16 5.38189 0.00306 0.00000 0.10597 0.10624 5.48813 R17 2.07942 0.00182 0.00000 0.00229 0.00229 2.08171 R18 2.07751 0.00178 0.00000 0.00196 0.00196 2.07947 R19 4.46524 -0.00047 0.00000 0.10215 0.10090 4.56614 A1 2.11396 0.00047 0.00000 -0.01029 -0.01130 2.10265 A2 2.12874 -0.00530 0.00000 -0.04375 -0.04351 2.08523 A3 2.02871 0.00487 0.00000 0.04816 0.04813 2.07684 A4 2.09137 0.00029 0.00000 -0.02491 -0.02563 2.06574 A5 1.70220 0.00429 0.00000 0.04297 0.04395 1.74615 A6 2.10944 -0.00083 0.00000 -0.02409 -0.03031 2.07913 A7 1.77605 -0.00275 0.00000 -0.03084 -0.03222 1.74383 A8 2.01506 0.00004 0.00000 0.00140 -0.00093 2.01414 A9 2.08972 0.00112 0.00000 0.00510 0.00506 2.09478 A10 1.72679 0.00212 0.00000 0.01190 0.01207 1.73886 A11 2.12662 -0.00137 0.00000 0.00557 0.00448 2.13110 A12 1.77137 -0.00129 0.00000 0.00779 0.00739 1.77876 A13 1.99999 -0.00017 0.00000 0.01552 0.01404 2.01403 A14 2.11068 0.00071 0.00000 0.00022 -0.00094 2.10974 A15 2.01128 0.00645 0.00000 0.05210 0.05257 2.06385 A16 2.15028 -0.00708 0.00000 -0.05487 -0.05432 2.09596 A17 1.59142 0.00003 0.00000 0.01661 0.01612 1.60755 A18 1.56335 0.00058 0.00000 -0.03003 -0.02893 1.53442 A19 1.92282 -0.00120 0.00000 -0.01857 -0.01905 1.90377 A20 1.09306 -0.00178 0.00000 -0.02240 -0.02316 1.06991 A21 2.00931 -0.00060 0.00000 -0.00434 -0.00496 2.00435 A22 2.09477 0.00022 0.00000 -0.01127 -0.01200 2.08277 A23 1.26713 0.00033 0.00000 0.00407 0.00462 1.27175 A24 1.62609 0.00115 0.00000 -0.00637 -0.00566 1.62043 A25 2.09672 0.00061 0.00000 0.02907 0.03000 2.12671 A26 2.02025 0.00001 0.00000 -0.03346 -0.03441 1.98584 A27 2.46560 -0.00121 0.00000 -0.02339 -0.02471 2.44089 A28 1.77150 -0.00089 0.00000 -0.00875 -0.00874 1.76276 A29 0.80538 -0.00079 0.00000 -0.01506 -0.01432 0.79106 A30 1.92601 -0.00599 0.00000 -0.00646 -0.00783 1.91818 A31 1.52639 0.00353 0.00000 0.03618 0.03689 1.56328 A32 1.60558 0.00244 0.00000 -0.01308 -0.01215 1.59343 A33 2.10835 -0.00040 0.00000 -0.02079 -0.02148 2.08686 A34 2.09898 0.00058 0.00000 0.00970 0.01022 2.10920 A35 2.00048 0.00002 0.00000 0.00500 0.00507 2.00556 A36 1.28935 0.00347 0.00000 0.04624 0.04686 1.33621 A37 2.09068 0.00156 0.00000 -0.02704 -0.02876 2.06192 A38 1.38187 0.00366 0.00000 -0.08101 -0.08220 1.29967 D1 2.95023 0.00178 0.00000 0.03213 0.03150 2.98173 D2 1.06134 0.00221 0.00000 0.04946 0.05084 1.11218 D3 -0.59472 0.00037 0.00000 -0.10386 -0.10313 -0.69785 D4 -0.02082 0.00105 0.00000 0.06977 0.06827 0.04745 D5 -1.90971 0.00147 0.00000 0.08710 0.08761 -1.82210 D6 2.71742 -0.00037 0.00000 -0.06622 -0.06636 2.65106 D7 0.02314 0.00071 0.00000 -0.03126 -0.03077 -0.00764 D8 -2.96493 0.00081 0.00000 -0.00868 -0.00779 -2.97272 D9 3.00352 0.00047 0.00000 -0.07511 -0.07589 2.92763 D10 0.01545 0.00057 0.00000 -0.05253 -0.05290 -0.03745 D11 -1.02243 0.00078 0.00000 -0.02137 -0.02342 -1.04585 D12 3.13114 0.00084 0.00000 -0.01255 -0.01392 3.11722 D13 1.13163 0.00084 0.00000 -0.01863 -0.01991 1.11172 D14 3.11955 -0.00016 0.00000 -0.00023 -0.00063 3.11892 D15 0.98994 -0.00010 0.00000 0.00860 0.00886 0.99880 D16 -1.00957 -0.00010 0.00000 0.00252 0.00287 -1.00670 D17 1.31015 -0.00008 0.00000 0.11230 0.10968 1.41983 D18 -2.21813 -0.00137 0.00000 -0.02354 -0.02628 -2.24441 D19 -2.93067 -0.00166 0.00000 0.03929 0.03877 -2.89190 D20 0.04485 -0.00048 0.00000 0.02497 0.02511 0.06996 D21 -1.03196 -0.00142 0.00000 0.05835 0.05768 -0.97428 D22 1.94356 -0.00024 0.00000 0.04402 0.04401 1.98757 D23 0.61641 -0.00043 0.00000 -0.04015 -0.04051 0.57590 D24 -2.69126 0.00074 0.00000 -0.05448 -0.05417 -2.74543 D25 2.94862 -0.00128 0.00000 -0.03830 -0.03880 2.90982 D26 -1.32531 -0.00187 0.00000 -0.04319 -0.04455 -1.36986 D27 0.80655 -0.00122 0.00000 -0.02857 -0.02782 0.77873 D28 1.32623 -0.00258 0.00000 -0.02267 -0.02368 1.30255 D29 -1.18824 0.00024 0.00000 -0.02626 -0.02662 -1.21485 D30 0.82102 -0.00035 0.00000 -0.03116 -0.03237 0.78865 D31 2.95288 0.00030 0.00000 -0.01653 -0.01564 2.93724 D32 -2.81062 -0.00106 0.00000 -0.01063 -0.01150 -2.82213 D33 0.13183 -0.00105 0.00000 0.01621 0.01550 0.14733 D34 1.86941 -0.00079 0.00000 0.04750 0.04624 1.91564 D35 -1.70134 -0.00025 0.00000 0.03223 0.03110 -1.67025 D36 -1.67890 -0.00037 0.00000 0.01374 0.01415 -1.66475 D37 0.05867 -0.00012 0.00000 0.04504 0.04489 0.10356 D38 2.77111 0.00042 0.00000 0.02976 0.02975 2.80086 D39 1.90812 -0.00082 0.00000 -0.01959 -0.01960 1.88852 D40 -2.63749 -0.00056 0.00000 0.01171 0.01114 -2.62635 D41 0.07495 -0.00003 0.00000 -0.00357 -0.00400 0.07094 D42 -0.34518 -0.00047 0.00000 0.01289 0.01397 -0.33121 D43 1.39239 -0.00021 0.00000 0.04419 0.04471 1.43710 D44 -2.17836 0.00033 0.00000 0.02891 0.02957 -2.14879 D45 -1.69202 0.00092 0.00000 -0.04464 -0.04479 -1.73681 D46 3.02576 0.00159 0.00000 -0.06537 -0.06493 2.96083 D47 -0.84058 0.00071 0.00000 -0.12212 -0.11969 -0.96027 D48 -2.17421 0.00033 0.00000 -0.06077 -0.05976 -2.23398 Item Value Threshold Converged? Maximum Force 0.024475 0.000450 NO RMS Force 0.003076 0.000300 NO Maximum Displacement 0.132785 0.001800 NO RMS Displacement 0.039339 0.001200 NO Predicted change in Energy=-3.320128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032952 0.043551 -0.145690 2 6 0 0.328840 -0.189820 -0.033194 3 6 0 -0.690934 2.434083 0.014464 4 6 0 -1.535495 1.356749 -0.125663 5 1 0 -1.736330 -0.798529 -0.053714 6 1 0 -2.627110 1.496912 -0.054022 7 1 0 -1.098682 3.423517 0.263220 8 1 0 0.672128 -1.226718 0.101096 9 6 0 0.311107 1.874089 1.883871 10 1 0 1.089318 2.636786 1.742579 11 1 0 -0.581550 2.220208 2.419226 12 6 0 0.657558 0.529707 1.828369 13 1 0 1.718174 0.244785 1.742220 14 1 0 0.005182 -0.239713 2.268022 15 1 0 0.324428 2.433983 -0.393564 16 1 0 1.033059 0.477529 -0.558001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386217 0.000000 3 C 2.420179 2.815507 0.000000 4 C 1.406214 2.424082 1.376070 0.000000 5 H 1.101044 2.153109 3.398129 2.165810 0.000000 6 H 2.159166 3.403402 2.152152 1.102906 2.462222 7 H 3.405245 3.896393 1.098688 2.147921 4.281671 8 H 2.140511 1.100471 3.907289 3.405777 2.451119 9 C 3.045732 2.816943 2.193709 2.777734 3.884471 10 H 3.846357 3.423652 2.489331 3.466766 4.797118 11 H 3.394171 3.556882 2.416731 2.851673 4.069610 12 C 2.644066 2.022669 2.955559 3.051512 3.322220 13 H 3.342663 2.295914 3.685372 3.913031 4.030816 14 H 2.642720 2.324400 3.565429 3.263756 2.955604 15 H 2.760088 2.648438 1.094280 2.165992 3.848552 16 H 2.150986 1.103042 2.669827 2.749076 3.090655 6 7 8 9 10 6 H 0.000000 7 H 2.479625 0.000000 8 H 4.281027 4.978627 0.000000 9 C 3.539889 2.648535 3.594944 0.000000 10 H 4.282397 2.755865 4.218433 1.098764 0.000000 11 H 3.290051 2.522645 4.338979 1.096923 1.850186 12 C 3.907420 3.729371 2.463476 1.389414 2.152570 13 H 4.865778 4.497382 2.439840 2.157437 2.473283 14 H 3.916212 4.319374 2.472765 2.170097 3.118603 15 H 3.115280 1.853587 3.710298 2.345286 2.278002 16 H 3.832751 3.727944 1.862561 2.904193 3.155666 11 12 13 14 15 11 H 0.000000 12 C 2.177681 0.000000 13 H 3.106342 1.101593 0.000000 14 H 2.533442 1.100407 1.856219 0.000000 15 H 2.962817 2.945204 3.361054 3.786107 0.000000 16 H 3.808908 2.416296 2.411342 3.091500 2.087321 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 -0.944465 -1.060807 0.266672 2 6 0 0.128755 -1.391581 -0.545969 3 6 0 -0.866305 1.241295 -0.475950 4 6 0 -1.439554 0.255094 0.293700 5 1 0 -1.283508 -1.774448 1.033526 6 1 0 -2.182187 0.517686 1.065674 7 1 0 -1.097943 2.296996 -0.278580 8 1 0 0.585741 -2.385867 -0.429367 9 6 0 1.207525 1.094094 0.223996 10 1 0 1.574735 1.711116 -0.607703 11 1 0 0.904216 1.656123 1.115830 12 6 0 1.570628 -0.245420 0.289799 13 1 0 2.297876 -0.647649 -0.433271 14 1 0 1.500618 -0.803196 1.235781 15 1 0 -0.427397 1.032487 -1.456362 16 1 0 0.188347 -0.959303 -1.559027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4203151 3.8460275 2.4600977 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3035594313 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113763869086 A.U. after 15 cycles Convg = 0.5629D-08 -V/T = 1.0053 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 -0.008120764 0.011471191 0.000250980 2 6 -0.000636943 -0.002679033 -0.004165650 3 6 0.002960657 0.002777842 0.008553547 4 6 0.000493032 -0.014735260 0.000612343 5 1 -0.000783085 0.000932571 -0.000984250 6 1 0.000999276 -0.000047890 0.000091450 7 1 0.000429967 0.000199858 -0.001168095 8 1 0.001999061 -0.000315703 -0.001063164 9 6 -0.001067334 -0.003206236 -0.003267965 10 1 -0.000125152 0.000529159 -0.000579018 11 1 -0.000978765 -0.002015518 0.000018130 12 6 -0.001269263 0.003423707 -0.006579732 13 1 0.001414616 0.001124498 0.002453336 14 1 0.000090387 0.001997799 0.004956533 15 1 0.002506599 0.000743112 -0.003350437 16 1 0.002087711 -0.000200098 0.004221992 ------------------------------------------------------------------- Cartesian Forces: Max 0.014735260 RMS 0.003826205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011075705 RMS 0.001764853 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.15576 0.00083 0.00606 0.00797 0.01014 Eigenvalues --- 0.01102 0.01231 0.01305 0.01611 0.01871 Eigenvalues --- 0.02031 0.02117 0.02925 0.02963 0.03151 Eigenvalues --- 0.03368 0.03878 0.04343 0.04708 0.04969 Eigenvalues --- 0.05627 0.05848 0.06593 0.07249 0.08558 Eigenvalues --- 0.10930 0.12614 0.15274 0.27033 0.28745 Eigenvalues --- 0.30514 0.31043 0.31743 0.32512 0.34248 Eigenvalues --- 0.37729 0.39402 0.40228 0.40769 0.44089 Eigenvalues --- 0.48355 0.54354 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.55343 -0.46622 0.24240 -0.23405 0.22478 R14 R7 R1 D3 A38 1 0.21744 0.18314 0.17065 -0.15560 -0.12996 RFO step: Lambda0=2.103116801D-04 Lambda=-3.53570505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03843947 RMS(Int)= 0.00137149 Iteration 2 RMS(Cart)= 0.00116095 RMS(Int)= 0.00085182 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00085182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61957 0.00513 0.00000 -0.00690 -0.00679 2.61278 R2 2.65736 -0.01108 0.00000 -0.01812 -0.01791 2.63945 R3 2.08067 -0.00030 0.00000 0.00049 0.00049 2.08117 R4 2.07959 0.00079 0.00000 -0.00233 -0.00233 2.07726 R5 3.82229 0.00312 0.00000 0.15247 0.15283 3.97512 R6 2.08445 -0.00033 0.00000 -0.00878 -0.00704 2.07741 R7 2.60039 0.00506 0.00000 0.01053 0.01063 2.61103 R8 2.07622 -0.00024 0.00000 0.00025 0.00025 2.07647 R9 4.14551 -0.00536 0.00000 -0.10532 -0.10503 4.04048 R10 2.06789 0.00264 0.00000 0.00947 0.01047 2.07836 R11 2.08419 -0.00099 0.00000 -0.00189 -0.00189 2.08230 R12 2.07636 0.00035 0.00000 0.00236 0.00236 2.07872 R13 2.07288 0.00017 0.00000 0.00355 0.00355 2.07644 R14 2.62561 -0.00481 0.00000 -0.00948 -0.01068 2.61493 R15 4.43195 0.00096 0.00000 0.04133 0.04082 4.47277 R16 5.48813 -0.00193 0.00000 -0.05574 -0.05545 5.43268 R17 2.08171 0.00088 0.00000 -0.00092 -0.00092 2.08079 R18 2.07947 0.00053 0.00000 -0.00063 -0.00063 2.07884 R19 4.56614 0.00007 0.00000 -0.06738 -0.06863 4.49750 A1 2.10265 0.00001 0.00000 0.00543 0.00485 2.10750 A2 2.08523 0.00126 0.00000 0.00748 0.00771 2.09293 A3 2.07684 -0.00127 0.00000 -0.01011 -0.00989 2.06695 A4 2.06574 0.00104 0.00000 0.02899 0.02848 2.09421 A5 1.74615 -0.00124 0.00000 -0.01296 -0.01260 1.73355 A6 2.07913 0.00105 0.00000 0.02842 0.02448 2.10360 A7 1.74383 0.00145 0.00000 0.03211 0.03051 1.77435 A8 2.01414 -0.00144 0.00000 -0.00853 -0.00957 2.00456 A9 2.09478 0.00034 0.00000 -0.00275 -0.00289 2.09189 A10 1.73886 -0.00064 0.00000 0.00374 0.00431 1.74316 A11 2.13110 -0.00087 0.00000 -0.01085 -0.01178 2.11932 A12 1.77876 0.00012 0.00000 -0.00658 -0.00683 1.77193 A13 2.01403 -0.00008 0.00000 -0.00664 -0.00799 2.00604 A14 2.10974 0.00133 0.00000 0.00741 0.00687 2.11662 A15 2.06385 -0.00056 0.00000 -0.00069 -0.00041 2.06344 A16 2.09596 -0.00068 0.00000 -0.00701 -0.00674 2.08922 A17 1.60755 -0.00046 0.00000 -0.02044 -0.02057 1.58698 A18 1.53442 -0.00045 0.00000 0.01831 0.01937 1.55380 A19 1.90377 0.00101 0.00000 0.01887 0.01823 1.92201 A20 1.06991 0.00041 0.00000 0.00877 0.00830 1.07821 A21 2.00435 0.00047 0.00000 0.00606 0.00597 2.01033 A22 2.08277 -0.00005 0.00000 0.00721 0.00648 2.08925 A23 1.27175 -0.00075 0.00000 -0.00359 -0.00303 1.26872 A24 1.62043 -0.00018 0.00000 0.02190 0.02291 1.64334 A25 2.12671 -0.00045 0.00000 -0.02001 -0.01933 2.10738 A26 1.98584 0.00035 0.00000 0.02882 0.02820 2.01404 A27 2.44089 -0.00038 0.00000 -0.00590 -0.00749 2.43340 A28 1.76276 0.00048 0.00000 -0.00286 -0.00299 1.75978 A29 0.79106 -0.00009 0.00000 0.00225 0.00308 0.79413 A30 1.91818 -0.00016 0.00000 -0.00900 -0.01060 1.90758 A31 1.56328 0.00151 0.00000 0.00768 0.00800 1.57128 A32 1.59343 0.00159 0.00000 0.01170 0.01294 1.60637 A33 2.08686 -0.00063 0.00000 0.00533 0.00500 2.09186 A34 2.10920 -0.00168 0.00000 -0.01430 -0.01396 2.09524 A35 2.00556 0.00123 0.00000 0.00554 0.00553 2.01109 A36 1.33621 0.00084 0.00000 -0.01635 -0.01551 1.32069 A37 2.06192 0.00158 0.00000 0.02227 0.02038 2.08230 A38 1.29967 0.00036 0.00000 0.07957 0.07854 1.37821 D1 2.98173 -0.00021 0.00000 -0.01107 -0.01188 2.96985 D2 1.11218 -0.00153 0.00000 -0.05144 -0.05079 1.06139 D3 -0.69785 0.00063 0.00000 0.08358 0.08356 -0.61429 D4 0.04745 -0.00005 0.00000 -0.02538 -0.02615 0.02130 D5 -1.82210 -0.00137 0.00000 -0.06575 -0.06506 -1.88716 D6 2.65106 0.00079 0.00000 0.06927 0.06929 2.72034 D7 -0.00764 0.00063 0.00000 0.01962 0.01981 0.01217 D8 -2.97272 0.00015 0.00000 0.02222 0.02231 -2.95041 D9 2.92763 0.00076 0.00000 0.03591 0.03591 2.96354 D10 -0.03745 0.00029 0.00000 0.03851 0.03841 0.00096 D11 -1.04585 0.00088 0.00000 0.05668 0.05544 -0.99041 D12 3.11722 0.00097 0.00000 0.04959 0.04897 -3.11699 D13 1.11172 -0.00029 0.00000 0.04385 0.04307 1.15479 D14 3.11892 -0.00029 0.00000 0.01984 0.01937 3.13828 D15 0.99880 -0.00020 0.00000 0.01275 0.01290 1.01171 D16 -1.00670 -0.00146 0.00000 0.00701 0.00700 -0.99970 D17 1.41983 -0.00168 0.00000 -0.08439 -0.08602 1.33381 D18 -2.24441 -0.00015 0.00000 0.01834 0.01553 -2.22889 D19 -2.89190 -0.00112 0.00000 -0.04377 -0.04388 -2.93578 D20 0.06996 -0.00062 0.00000 -0.04574 -0.04575 0.02421 D21 -0.97428 -0.00127 0.00000 -0.05033 -0.05042 -1.02470 D22 1.98757 -0.00077 0.00000 -0.05230 -0.05229 1.93529 D23 0.57590 0.00113 0.00000 0.03151 0.03134 0.60724 D24 -2.74543 0.00163 0.00000 0.02953 0.02947 -2.71596 D25 2.90982 -0.00011 0.00000 0.04598 0.04572 2.95554 D26 -1.36986 0.00036 0.00000 0.05295 0.05237 -1.31750 D27 0.77873 -0.00012 0.00000 0.04203 0.04298 0.82170 D28 1.30255 -0.00016 0.00000 0.00970 0.00855 1.31110 D29 -1.21485 0.00006 0.00000 0.04213 0.04182 -1.17304 D30 0.78865 0.00053 0.00000 0.04910 0.04847 0.83711 D31 2.93724 0.00006 0.00000 0.03817 0.03908 2.97631 D32 -2.82213 0.00001 0.00000 0.00584 0.00465 -2.81748 D33 0.14733 -0.00043 0.00000 -0.05179 -0.05200 0.09534 D34 1.91564 0.00104 0.00000 -0.04550 -0.04656 1.86909 D35 -1.67025 -0.00146 0.00000 -0.05288 -0.05384 -1.72409 D36 -1.66475 -0.00051 0.00000 -0.04235 -0.04164 -1.70639 D37 0.10356 0.00097 0.00000 -0.03606 -0.03620 0.06736 D38 2.80086 -0.00154 0.00000 -0.04345 -0.04349 2.75737 D39 1.88852 -0.00051 0.00000 -0.02480 -0.02423 1.86430 D40 -2.62635 0.00096 0.00000 -0.01851 -0.01879 -2.64514 D41 0.07094 -0.00154 0.00000 -0.02589 -0.02607 0.04487 D42 -0.33121 -0.00112 0.00000 -0.04753 -0.04633 -0.37755 D43 1.43710 0.00036 0.00000 -0.04124 -0.04090 1.39620 D44 -2.14879 -0.00215 0.00000 -0.04863 -0.04818 -2.19698 D45 -1.73681 0.00116 0.00000 0.03968 0.03995 -1.69687 D46 2.96083 0.00157 0.00000 0.07461 0.07528 3.03611 D47 -0.96027 0.00171 0.00000 0.11730 0.11818 -0.84209 D48 -2.23398 0.00058 0.00000 0.04543 0.04605 -2.18792 Item Value Threshold Converged? Maximum Force 0.011076 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.114200 0.001800 NO RMS Displacement 0.038487 0.001200 NO Predicted change in Energy=-1.950056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047395 0.037914 -0.167992 2 6 0 0.305849 -0.229055 -0.072578 3 6 0 -0.659463 2.419420 0.035860 4 6 0 -1.522539 1.349926 -0.106843 5 1 0 -1.775298 -0.786518 -0.110176 6 1 0 -2.608198 1.506687 -0.002136 7 1 0 -1.057365 3.415280 0.275323 8 1 0 0.654814 -1.265264 0.040664 9 6 0 0.287138 1.883675 1.876656 10 1 0 1.040009 2.673985 1.740193 11 1 0 -0.621854 2.191250 2.411912 12 6 0 0.673704 0.555400 1.844246 13 1 0 1.739536 0.296948 1.746063 14 1 0 0.047115 -0.212460 2.321678 15 1 0 0.337458 2.417778 -0.428635 16 1 0 1.043228 0.462153 -0.505019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382622 0.000000 3 C 2.421491 2.820993 0.000000 4 C 1.396738 2.416062 1.381695 0.000000 5 H 1.101306 2.154843 3.397713 2.151347 0.000000 6 H 2.149630 3.392555 2.152230 1.101904 2.442168 7 H 3.406352 3.906477 1.098821 2.151308 4.280088 8 H 2.153909 1.099240 3.912063 3.406148 2.481410 9 C 3.060784 2.874628 2.138131 2.737533 3.915491 10 H 3.866174 3.500396 2.420281 3.425103 4.829586 11 H 3.387307 3.590431 2.387279 2.804137 4.069209 12 C 2.697976 2.103544 2.919274 3.043271 3.408536 13 H 3.390824 2.374783 3.631098 3.896557 4.119900 14 H 2.731134 2.408252 3.556825 3.286727 3.092675 15 H 2.765774 2.670861 1.099823 2.168743 3.851321 16 H 2.159692 1.099319 2.650019 2.744056 3.107920 6 7 8 9 10 6 H 0.000000 7 H 2.474833 0.000000 8 H 4.281681 4.989400 0.000000 9 C 3.472024 2.591866 3.663587 0.000000 10 H 4.208054 2.663521 4.307488 1.100013 0.000000 11 H 3.200284 2.500587 4.381802 1.098803 1.856349 12 C 3.883935 3.692835 2.562827 1.383762 2.152536 13 H 4.839675 4.439563 2.554509 2.155044 2.477837 14 H 3.925081 4.309054 2.584709 2.156255 3.107335 15 H 3.112697 1.853672 3.726359 2.366889 2.294131 16 H 3.831038 3.707072 1.852728 2.874852 3.151696 11 12 13 14 15 11 H 0.000000 12 C 2.162573 0.000000 13 H 3.099661 1.101106 0.000000 14 H 2.496695 1.100075 1.858795 0.000000 15 H 3.006710 2.957617 3.345602 3.816631 0.000000 16 H 3.777666 2.379976 2.362098 3.072061 2.080484 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 -1.206022 -0.785479 0.274132 2 6 0 -0.275863 -1.415246 -0.531994 3 6 0 -0.490216 1.397304 -0.491827 4 6 0 -1.304697 0.607583 0.296870 5 1 0 -1.751169 -1.362212 1.037721 6 1 0 -1.924378 1.073440 1.079919 7 1 0 -0.447014 2.481702 -0.319720 8 1 0 -0.095888 -2.494240 -0.423769 9 6 0 1.426698 0.774797 0.221986 10 1 0 1.925780 1.305154 -0.602433 11 1 0 1.261606 1.371499 1.129763 12 6 0 1.485977 -0.606288 0.284342 13 1 0 2.084196 -1.163128 -0.453559 14 1 0 1.325324 -1.121823 1.242768 15 1 0 -0.175044 1.074034 -1.494710 16 1 0 -0.018676 -1.000446 -1.517031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3903224 3.8444441 2.4532868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1976907247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111874965842 A.U. after 15 cycles Convg = 0.4836D-08 -V/T = 1.0052 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 0.000018243 -0.000095415 0.001095509 2 6 -0.000695354 -0.002046492 -0.001169941 3 6 -0.000396115 -0.000247113 0.000584241 4 6 -0.000339446 0.001250724 0.000635481 5 1 0.000054401 -0.000309902 -0.000432132 6 1 -0.000058201 0.000319902 -0.000085137 7 1 0.000270189 0.000115794 -0.000249277 8 1 0.000009001 0.000184031 0.000407361 9 6 -0.000101833 -0.000763742 -0.000717209 10 1 -0.000133368 0.000165067 0.000125111 11 1 -0.000279373 -0.000790420 0.000256218 12 6 -0.000142212 0.001269584 -0.000510231 13 1 -0.000376536 0.000034822 -0.000353235 14 1 0.000274086 0.000334483 0.000312048 15 1 0.000185327 0.000102419 -0.000320161 16 1 0.001711189 0.000476259 0.000421355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046492 RMS 0.000620843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001321610 RMS 0.000320166 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.15604 -0.00157 0.00596 0.00821 0.01024 Eigenvalues --- 0.01164 0.01295 0.01319 0.01652 0.01878 Eigenvalues --- 0.02025 0.02257 0.02931 0.02961 0.03125 Eigenvalues --- 0.03493 0.03980 0.04421 0.04703 0.05051 Eigenvalues --- 0.05721 0.05880 0.06651 0.07312 0.08387 Eigenvalues --- 0.10973 0.12726 0.15391 0.27470 0.29396 Eigenvalues --- 0.30666 0.31061 0.31783 0.32701 0.34374 Eigenvalues --- 0.37730 0.39484 0.40251 0.40875 0.44269 Eigenvalues --- 0.48495 0.54920 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.55641 -0.46764 0.23775 -0.23351 0.22325 R14 R7 R1 D3 A38 1 0.22199 0.18272 0.17026 -0.15467 -0.13197 RFO step: Lambda0=4.490073734D-08 Lambda=-2.00801554D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.07492386 RMS(Int)= 0.00390147 Iteration 2 RMS(Cart)= 0.00395568 RMS(Int)= 0.00167780 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00167777 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61278 0.00051 0.00000 0.00154 0.00294 2.61571 R2 2.63945 0.00132 0.00000 0.01540 0.01659 2.65605 R3 2.08117 0.00017 0.00000 0.00268 0.00268 2.08384 R4 2.07726 -0.00013 0.00000 -0.00111 -0.00111 2.07615 R5 3.97512 -0.00013 0.00000 0.01252 0.01306 3.98819 R6 2.07741 0.00114 0.00000 0.01591 0.01706 2.09447 R7 2.61103 -0.00037 0.00000 -0.00333 -0.00350 2.60752 R8 2.07647 -0.00005 0.00000 -0.00039 -0.00039 2.07608 R9 4.04048 -0.00050 0.00000 -0.05504 -0.05580 3.98468 R10 2.07836 0.00029 0.00000 0.00101 0.00252 2.08088 R11 2.08230 0.00009 0.00000 0.00045 0.00045 2.08274 R12 2.07872 0.00001 0.00000 -0.00009 -0.00009 2.07864 R13 2.07644 0.00013 0.00000 0.00324 0.00324 2.07968 R14 2.61493 -0.00119 0.00000 -0.00637 -0.00552 2.60941 R15 4.47277 0.00013 0.00000 -0.01244 -0.01311 4.45966 R16 5.43268 0.00013 0.00000 0.18200 0.17970 5.61238 R17 2.08079 -0.00034 0.00000 -0.00427 -0.00427 2.07652 R18 2.07884 -0.00025 0.00000 -0.00172 -0.00172 2.07712 R19 4.49750 -0.00009 0.00000 -0.02194 -0.02134 4.47616 A1 2.10750 0.00010 0.00000 0.01588 0.01648 2.12398 A2 2.09293 -0.00026 0.00000 -0.03214 -0.03262 2.06032 A3 2.06695 0.00018 0.00000 0.01984 0.01943 2.08638 A4 2.09421 0.00023 0.00000 -0.00594 -0.00646 2.08775 A5 1.73355 -0.00065 0.00000 -0.01510 -0.01769 1.71586 A6 2.10360 0.00014 0.00000 0.03344 0.03608 2.13969 A7 1.77435 0.00024 0.00000 -0.00939 -0.00701 1.76734 A8 2.00456 -0.00008 0.00000 -0.00697 -0.01014 1.99443 A9 2.09189 -0.00004 0.00000 0.00704 0.00800 2.09988 A10 1.74316 -0.00043 0.00000 -0.02465 -0.02668 1.71649 A11 2.11932 -0.00007 0.00000 -0.00946 -0.00840 2.11092 A12 1.77193 0.00030 0.00000 0.01529 0.01668 1.78862 A13 2.00604 0.00007 0.00000 -0.00103 -0.00272 2.00332 A14 2.11662 0.00010 0.00000 -0.00942 -0.01042 2.10620 A15 2.06344 0.00025 0.00000 0.02722 0.02759 2.09104 A16 2.08922 -0.00034 0.00000 -0.01703 -0.01649 2.07273 A17 1.58698 -0.00016 0.00000 -0.02062 -0.02043 1.56655 A18 1.55380 -0.00009 0.00000 0.04718 0.05320 1.60700 A19 1.92201 0.00036 0.00000 -0.01135 -0.01679 1.90521 A20 1.07821 0.00055 0.00000 -0.00174 -0.00001 1.07819 A21 2.01033 0.00014 0.00000 0.00654 0.00716 2.01748 A22 2.08925 0.00002 0.00000 0.00843 0.00989 2.09914 A23 1.26872 -0.00007 0.00000 0.03682 0.04015 1.30887 A24 1.64334 -0.00007 0.00000 0.10301 0.10273 1.74607 A25 2.10738 -0.00020 0.00000 -0.02029 -0.02248 2.08491 A26 2.01404 0.00004 0.00000 0.07368 0.07364 2.08768 A27 2.43340 0.00020 0.00000 -0.05583 -0.06031 2.37309 A28 1.75978 0.00018 0.00000 -0.08022 -0.08249 1.67729 A29 0.79413 0.00032 0.00000 -0.01544 -0.01344 0.78070 A30 1.90758 0.00051 0.00000 0.03587 0.03189 1.93948 A31 1.57128 -0.00026 0.00000 0.00654 0.00698 1.57827 A32 1.60637 -0.00010 0.00000 -0.04600 -0.04284 1.56353 A33 2.09186 0.00013 0.00000 0.00422 0.00522 2.09708 A34 2.09524 -0.00025 0.00000 -0.00018 -0.00106 2.09418 A35 2.01109 0.00004 0.00000 -0.00376 -0.00375 2.00734 A36 1.32069 -0.00044 0.00000 -0.05840 -0.05724 1.26345 A37 2.08230 0.00019 0.00000 -0.04976 -0.05310 2.02920 A38 1.37821 -0.00020 0.00000 -0.04923 -0.05099 1.32722 D1 2.96985 -0.00036 0.00000 -0.03461 -0.03519 2.93466 D2 1.06139 -0.00030 0.00000 -0.01086 -0.01280 1.04859 D3 -0.61429 0.00039 0.00000 0.01685 0.01702 -0.59727 D4 0.02130 -0.00049 0.00000 -0.05837 -0.05807 -0.03678 D5 -1.88716 -0.00043 0.00000 -0.03462 -0.03568 -1.92284 D6 2.72034 0.00026 0.00000 -0.00691 -0.00586 2.71448 D7 0.01217 0.00000 0.00000 -0.03677 -0.03661 -0.02443 D8 -2.95041 -0.00001 0.00000 -0.03999 -0.03944 -2.98985 D9 2.96354 0.00008 0.00000 -0.01900 -0.01902 2.94452 D10 0.00096 0.00007 0.00000 -0.02222 -0.02186 -0.02090 D11 -0.99041 0.00025 0.00000 0.13895 0.14045 -0.84996 D12 -3.11699 0.00010 0.00000 0.12387 0.12412 -2.99287 D13 1.15479 0.00007 0.00000 0.12816 0.12822 1.28301 D14 3.13828 0.00015 0.00000 0.15384 0.15564 -2.98927 D15 1.01171 0.00000 0.00000 0.13875 0.13930 1.15101 D16 -0.99970 -0.00003 0.00000 0.14305 0.14341 -0.85629 D17 1.33381 -0.00068 0.00000 -0.04587 -0.04486 1.28894 D18 -2.22889 0.00010 0.00000 0.00268 0.00491 -2.22398 D19 -2.93578 -0.00002 0.00000 -0.03454 -0.03373 -2.96951 D20 0.02421 0.00005 0.00000 -0.02680 -0.02648 -0.00227 D21 -1.02470 0.00004 0.00000 -0.02973 -0.02837 -1.05307 D22 1.93529 0.00011 0.00000 -0.02199 -0.02112 1.91417 D23 0.60724 0.00005 0.00000 -0.02432 -0.02417 0.58307 D24 -2.71596 0.00012 0.00000 -0.01658 -0.01691 -2.73288 D25 2.95554 0.00027 0.00000 0.15158 0.15062 3.10616 D26 -1.31750 0.00041 0.00000 0.15882 0.15811 -1.15939 D27 0.82170 0.00023 0.00000 0.15434 0.15246 0.97417 D28 1.31110 0.00028 0.00000 0.02352 0.02272 1.33382 D29 -1.17304 0.00018 0.00000 0.15555 0.15514 -1.01790 D30 0.83711 0.00032 0.00000 0.16279 0.16262 0.99974 D31 2.97631 0.00014 0.00000 0.15831 0.15698 3.13330 D32 -2.81748 0.00019 0.00000 0.02750 0.02724 -2.79024 D33 0.09534 -0.00007 0.00000 -0.16285 -0.16449 -0.06916 D34 1.86909 0.00000 0.00000 -0.12908 -0.13156 1.73752 D35 -1.72409 -0.00017 0.00000 -0.12931 -0.13148 -1.85557 D36 -1.70639 -0.00012 0.00000 -0.13355 -0.13249 -1.83887 D37 0.06736 -0.00005 0.00000 -0.09978 -0.09955 -0.03219 D38 2.75737 -0.00022 0.00000 -0.10001 -0.09947 2.65790 D39 1.86430 -0.00004 0.00000 -0.12096 -0.12004 1.74426 D40 -2.64514 0.00003 0.00000 -0.08719 -0.08711 -2.73225 D41 0.04487 -0.00014 0.00000 -0.08742 -0.08703 -0.04216 D42 -0.37755 -0.00011 0.00000 -0.13399 -0.13201 -0.50956 D43 1.39620 -0.00004 0.00000 -0.10021 -0.09908 1.29712 D44 -2.19698 -0.00021 0.00000 -0.10045 -0.09900 -2.29598 D45 -1.69687 0.00006 0.00000 -0.00729 -0.00710 -1.70397 D46 3.03611 0.00016 0.00000 0.07178 0.07242 3.10853 D47 -0.84209 0.00060 0.00000 0.19475 0.18984 -0.65226 D48 -2.18792 0.00033 0.00000 -0.00165 -0.00121 -2.18913 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.264560 0.001800 NO RMS Displacement 0.075065 0.001200 NO Predicted change in Energy=-1.198655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063077 0.050289 -0.140346 2 6 0 0.283530 -0.264332 -0.080296 3 6 0 -0.618135 2.423009 0.034508 4 6 0 -1.513075 1.381153 -0.098086 5 1 0 -1.792067 -0.772999 -0.058100 6 1 0 -2.590616 1.592389 -0.003226 7 1 0 -0.978703 3.442419 0.228803 8 1 0 0.590947 -1.306715 0.080860 9 6 0 0.218067 1.873913 1.890704 10 1 0 0.900010 2.735042 1.832925 11 1 0 -0.731528 2.053969 2.417002 12 6 0 0.712185 0.587534 1.802417 13 1 0 1.786266 0.418499 1.643554 14 1 0 0.178474 -0.240637 2.289700 15 1 0 0.387202 2.366114 -0.411142 16 1 0 1.067259 0.377473 -0.530061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384176 0.000000 3 C 2.420402 2.836896 0.000000 4 C 1.405519 2.436335 1.379842 0.000000 5 H 1.102722 2.137133 3.406047 2.172512 0.000000 6 H 2.174914 3.422582 2.140568 1.102140 2.497149 7 H 3.413200 3.927949 1.098616 2.154351 4.302746 8 H 2.150857 1.098653 3.921080 3.418123 2.446000 9 C 3.015310 2.908818 2.108602 2.682341 3.852872 10 H 3.867222 3.610638 2.374117 3.374137 4.809325 11 H 3.265683 3.555469 2.413571 2.718302 3.904180 12 C 2.685985 2.110457 2.874756 3.032083 3.403506 13 H 3.381809 2.386657 3.519692 3.853007 4.137603 14 H 2.744304 2.372441 3.579872 3.345603 3.111045 15 H 2.745848 2.653197 1.101156 2.163147 3.837693 16 H 2.190264 1.108347 2.709891 2.802160 3.118025 6 7 8 9 10 6 H 0.000000 7 H 2.464693 0.000000 8 H 4.305138 5.003995 0.000000 9 C 3.399254 2.579609 3.678447 0.000000 10 H 4.106285 2.569660 4.416000 1.099967 0.000000 11 H 3.086546 2.603287 4.301244 1.100518 1.861968 12 C 3.895969 3.672293 2.562545 1.380840 2.155922 13 H 4.821514 4.334820 2.616709 2.153732 2.487505 14 H 4.035511 4.376215 2.487092 2.152229 3.095792 15 H 3.103618 1.853014 3.711233 2.359949 2.331290 16 H 3.890196 3.762411 1.853803 2.969943 3.342126 11 12 13 14 15 11 H 0.000000 12 C 2.147663 0.000000 13 H 3.100367 1.098845 0.000000 14 H 2.471746 1.099163 1.853905 0.000000 15 H 3.057350 2.858112 3.157904 3.759423 0.000000 16 H 3.838158 2.368682 2.289815 3.020438 2.105068 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 -1.242221 -0.688647 0.302391 2 6 0 -0.393917 -1.427863 -0.503763 3 6 0 -0.369473 1.408780 -0.532745 4 6 0 -1.243171 0.716703 0.280670 5 1 0 -1.807817 -1.220682 1.085357 6 1 0 -1.823722 1.275854 1.032350 7 1 0 -0.260219 2.497119 -0.430073 8 1 0 -0.277915 -2.505755 -0.325636 9 6 0 1.439043 0.690626 0.279490 10 1 0 1.999892 1.274890 -0.464830 11 1 0 1.254808 1.195746 1.239725 12 6 0 1.442728 -0.689242 0.227814 13 1 0 1.981692 -1.210074 -0.575747 14 1 0 1.302144 -1.273842 1.147944 15 1 0 -0.065862 1.004672 -1.511040 16 1 0 -0.100927 -1.100079 -1.521185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3437692 3.9148425 2.4745425 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3337561523 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112250328767 A.U. after 14 cycles Convg = 0.5977D-08 -V/T = 1.0052 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 -0.000801492 0.006126654 -0.001914062 2 6 0.000896603 0.005610290 0.000057564 3 6 0.003131126 0.000948548 -0.000017843 4 6 0.001516631 -0.010443276 -0.000975043 5 1 -0.001680616 0.002552811 -0.000127288 6 1 0.000255541 -0.002984772 -0.000097089 7 1 -0.000141569 -0.000084491 0.000376605 8 1 0.000099316 -0.000538342 -0.000855317 9 6 -0.001486020 0.002938033 -0.000126081 10 1 0.000111184 0.000096846 0.000298205 11 1 0.000581690 0.000869334 0.000057046 12 6 0.001855584 -0.003612622 0.001180563 13 1 0.001298448 0.000303379 0.000341775 14 1 -0.000425312 -0.000320920 0.001003810 15 1 0.000095444 0.000724694 -0.000481216 16 1 -0.005306557 -0.002186165 0.001278371 ------------------------------------------------------------------- Cartesian Forces: Max 0.010443276 RMS 0.002437383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011194625 RMS 0.001574872 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15498 0.00166 0.00283 0.00835 0.01029 Eigenvalues --- 0.01121 0.01250 0.01393 0.01590 0.01817 Eigenvalues --- 0.01946 0.02089 0.02936 0.02993 0.03107 Eigenvalues --- 0.03463 0.04105 0.04499 0.04763 0.05169 Eigenvalues --- 0.05779 0.06102 0.06910 0.07399 0.09356 Eigenvalues --- 0.11033 0.13036 0.15231 0.27862 0.30193 Eigenvalues --- 0.30906 0.31117 0.31924 0.32673 0.34772 Eigenvalues --- 0.37728 0.39480 0.40267 0.41066 0.44251 Eigenvalues --- 0.49017 0.55311 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.55571 -0.46759 0.23612 -0.23509 0.22418 R14 R7 R1 D3 A38 1 0.22186 0.17516 0.17316 -0.15591 -0.13106 RFO step: Lambda0=3.054814488D-05 Lambda=-1.17476432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02588953 RMS(Int)= 0.00040446 Iteration 2 RMS(Cart)= 0.00039642 RMS(Int)= 0.00016489 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61571 -0.00137 0.00000 -0.00540 -0.00520 2.61051 R2 2.65605 -0.01119 0.00000 -0.01699 -0.01694 2.63911 R3 2.08384 -0.00080 0.00000 -0.00152 -0.00152 2.08232 R4 2.07615 0.00041 0.00000 0.00078 0.00078 2.07693 R5 3.98819 0.00197 0.00000 0.02067 0.02063 4.00882 R6 2.09447 -0.00428 0.00000 -0.01400 -0.01394 2.08053 R7 2.60752 0.00336 0.00000 0.00445 0.00431 2.61183 R8 2.07608 0.00003 0.00000 0.00034 0.00034 2.07642 R9 3.98468 0.00011 0.00000 0.01728 0.01717 4.00185 R10 2.08088 -0.00052 0.00000 -0.00195 -0.00182 2.07906 R11 2.08274 -0.00083 0.00000 -0.00088 -0.00088 2.08186 R12 2.07864 0.00013 0.00000 0.00023 0.00023 2.07886 R13 2.07968 -0.00033 0.00000 -0.00170 -0.00170 2.07798 R14 2.60941 0.00330 0.00000 0.00685 0.00694 2.61635 R15 4.45966 0.00046 0.00000 0.01099 0.01087 4.47053 R16 5.61238 -0.00114 0.00000 -0.06568 -0.06580 5.54658 R17 2.07652 0.00117 0.00000 0.00238 0.00238 2.07890 R18 2.07712 0.00089 0.00000 0.00079 0.00079 2.07791 R19 4.47616 -0.00004 0.00000 0.00206 0.00225 4.47841 A1 2.12398 0.00041 0.00000 -0.00757 -0.00749 2.11649 A2 2.06032 0.00282 0.00000 0.03005 0.02996 2.09028 A3 2.08638 -0.00320 0.00000 -0.02339 -0.02341 2.06297 A4 2.08775 -0.00021 0.00000 0.00319 0.00303 2.09078 A5 1.71586 0.00204 0.00000 0.01870 0.01854 1.73440 A6 2.13969 -0.00049 0.00000 -0.01880 -0.01844 2.12124 A7 1.76734 -0.00064 0.00000 -0.00033 -0.00020 1.76714 A8 1.99443 0.00009 0.00000 0.00996 0.00967 2.00410 A9 2.09988 0.00059 0.00000 -0.00307 -0.00289 2.09700 A10 1.71649 0.00116 0.00000 0.01856 0.01839 1.73488 A11 2.11092 0.00026 0.00000 0.00142 0.00139 2.11231 A12 1.78862 -0.00123 0.00000 -0.01243 -0.01229 1.77633 A13 2.00332 -0.00099 0.00000 -0.00034 -0.00048 2.00284 A14 2.10620 0.00045 0.00000 0.00622 0.00596 2.11216 A15 2.09104 -0.00315 0.00000 -0.02675 -0.02664 2.06440 A16 2.07273 0.00277 0.00000 0.02014 0.02030 2.09303 A17 1.56655 0.00053 0.00000 0.00414 0.00406 1.57061 A18 1.60700 0.00067 0.00000 -0.01083 -0.01028 1.59672 A19 1.90521 -0.00113 0.00000 0.00712 0.00670 1.91192 A20 1.07819 -0.00207 0.00000 -0.00551 -0.00538 1.07282 A21 2.01748 -0.00034 0.00000 -0.00309 -0.00303 2.01445 A22 2.09914 0.00014 0.00000 -0.00440 -0.00421 2.09494 A23 1.30887 0.00004 0.00000 -0.01581 -0.01556 1.29331 A24 1.74607 0.00062 0.00000 -0.02959 -0.02956 1.71651 A25 2.08491 0.00018 0.00000 0.00684 0.00657 2.09148 A26 2.08768 0.00037 0.00000 -0.01639 -0.01651 2.07117 A27 2.37309 -0.00086 0.00000 0.01972 0.01936 2.39245 A28 1.67729 -0.00034 0.00000 0.02714 0.02700 1.70428 A29 0.78070 -0.00093 0.00000 0.00227 0.00242 0.78311 A30 1.93948 -0.00217 0.00000 -0.01595 -0.01620 1.92328 A31 1.57827 0.00102 0.00000 -0.00242 -0.00243 1.57584 A32 1.56353 0.00116 0.00000 0.01609 0.01629 1.57982 A33 2.09708 -0.00002 0.00000 -0.00364 -0.00362 2.09346 A34 2.09418 -0.00009 0.00000 0.00110 0.00105 2.09523 A35 2.00734 0.00019 0.00000 0.00441 0.00443 2.01177 A36 1.26345 0.00162 0.00000 0.01611 0.01614 1.27959 A37 2.02920 0.00016 0.00000 0.01933 0.01891 2.04811 A38 1.32722 0.00096 0.00000 0.02810 0.02807 1.35529 D1 2.93466 0.00091 0.00000 0.00809 0.00809 2.94275 D2 1.04859 0.00043 0.00000 -0.00468 -0.00485 1.04374 D3 -0.59727 -0.00091 0.00000 -0.00687 -0.00671 -0.60398 D4 -0.03678 0.00101 0.00000 0.01641 0.01654 -0.02024 D5 -1.92284 0.00054 0.00000 0.00364 0.00359 -1.91925 D6 2.71448 -0.00081 0.00000 0.00145 0.00173 2.71622 D7 -0.02443 0.00030 0.00000 0.01412 0.01425 -0.01019 D8 -2.98985 -0.00039 0.00000 0.01463 0.01471 -2.97514 D9 2.94452 0.00077 0.00000 0.01078 0.01099 2.95551 D10 -0.02090 0.00008 0.00000 0.01129 0.01146 -0.00944 D11 -0.84996 0.00019 0.00000 -0.03417 -0.03403 -0.88399 D12 -2.99287 0.00030 0.00000 -0.02493 -0.02495 -3.01782 D13 1.28301 0.00011 0.00000 -0.02943 -0.02949 1.25353 D14 -2.98927 -0.00007 0.00000 -0.04363 -0.04345 -3.03271 D15 1.15101 0.00004 0.00000 -0.03439 -0.03437 1.11664 D16 -0.85629 -0.00015 0.00000 -0.03889 -0.03891 -0.89520 D17 1.28894 0.00147 0.00000 0.01787 0.01809 1.30703 D18 -2.22398 -0.00031 0.00000 0.00267 0.00299 -2.22098 D19 -2.96951 -0.00036 0.00000 0.01198 0.01203 -2.95749 D20 -0.00227 -0.00025 0.00000 0.00683 0.00687 0.00460 D21 -1.05307 -0.00085 0.00000 0.00827 0.00841 -1.04466 D22 1.91417 -0.00075 0.00000 0.00311 0.00326 1.91743 D23 0.58307 0.00028 0.00000 0.01769 0.01773 0.60079 D24 -2.73288 0.00038 0.00000 0.01253 0.01257 -2.72030 D25 3.10616 -0.00095 0.00000 -0.04831 -0.04843 3.05774 D26 -1.15939 -0.00126 0.00000 -0.05138 -0.05145 -1.21084 D27 0.97417 -0.00107 0.00000 -0.04676 -0.04702 0.92715 D28 1.33382 -0.00160 0.00000 -0.01292 -0.01301 1.32081 D29 -1.01790 -0.00029 0.00000 -0.04888 -0.04893 -1.06683 D30 0.99974 -0.00060 0.00000 -0.05195 -0.05196 0.94778 D31 3.13330 -0.00042 0.00000 -0.04733 -0.04752 3.08578 D32 -2.79024 -0.00095 0.00000 -0.01349 -0.01352 -2.80376 D33 -0.06916 -0.00008 0.00000 0.04445 0.04418 -0.02498 D34 1.73752 -0.00028 0.00000 0.02840 0.02818 1.76570 D35 -1.85557 -0.00003 0.00000 0.03425 0.03399 -1.82159 D36 -1.83887 -0.00005 0.00000 0.03662 0.03664 -1.80223 D37 -0.03219 -0.00026 0.00000 0.02057 0.02064 -0.01155 D38 2.65790 -0.00001 0.00000 0.02643 0.02645 2.68435 D39 1.74426 0.00009 0.00000 0.03904 0.03908 1.78333 D40 -2.73225 -0.00011 0.00000 0.02300 0.02308 -2.70917 D41 -0.04216 0.00014 0.00000 0.02885 0.02889 -0.01327 D42 -0.50956 -0.00021 0.00000 0.03406 0.03408 -0.47548 D43 1.29712 -0.00042 0.00000 0.01801 0.01808 1.31520 D44 -2.29598 -0.00017 0.00000 0.02387 0.02389 -2.27209 D45 -1.70397 0.00045 0.00000 0.00367 0.00365 -1.70032 D46 3.10853 0.00066 0.00000 -0.01633 -0.01638 3.09215 D47 -0.65226 -0.00036 0.00000 -0.04880 -0.04922 -0.70147 D48 -2.18913 -0.00093 0.00000 -0.00146 -0.00141 -2.19054 Item Value Threshold Converged? Maximum Force 0.011195 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.090854 0.001800 NO RMS Displacement 0.025896 0.001200 NO Predicted change in Energy=-6.029109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062365 0.045980 -0.159557 2 6 0 0.283435 -0.254986 -0.078513 3 6 0 -0.628146 2.417218 0.036903 4 6 0 -1.514146 1.366459 -0.108613 5 1 0 -1.808472 -0.762437 -0.096232 6 1 0 -2.597456 1.544312 -0.016462 7 1 0 -1.001584 3.428698 0.248570 8 1 0 0.602232 -1.296571 0.067821 9 6 0 0.242666 1.881146 1.891336 10 1 0 0.944906 2.723506 1.804851 11 1 0 -0.692869 2.099571 2.426341 12 6 0 0.710147 0.579660 1.824517 13 1 0 1.783014 0.388557 1.673948 14 1 0 0.153456 -0.231240 2.316058 15 1 0 0.373349 2.381538 -0.417143 16 1 0 1.048575 0.405710 -0.514607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381422 0.000000 3 C 2.418659 2.825769 0.000000 4 C 1.396555 2.421009 1.382123 0.000000 5 H 1.101918 2.152648 3.394274 2.149181 0.000000 6 H 2.149879 3.397183 2.154761 1.101674 2.439251 7 H 3.407792 3.915071 1.098795 2.154792 4.282005 8 H 2.150588 1.099066 3.912418 3.406158 2.474613 9 C 3.045834 2.906033 2.117689 2.711288 3.891802 10 H 3.880359 3.585529 2.386199 3.398508 4.831874 11 H 3.322744 3.573709 2.411328 2.763682 3.974800 12 C 2.713515 2.121376 2.891922 3.050167 3.440050 13 H 3.402246 2.394578 3.550925 3.873638 4.166185 14 H 2.771956 2.398213 3.580472 3.348518 3.154438 15 H 2.753627 2.659702 1.100193 2.165228 3.840301 16 H 2.170607 1.100971 2.676139 2.766840 3.114855 6 7 8 9 10 6 H 0.000000 7 H 2.483538 0.000000 8 H 4.279687 4.993302 0.000000 9 C 3.437942 2.577160 3.681356 0.000000 10 H 4.154036 2.590005 4.392689 1.100087 0.000000 11 H 3.146911 2.569935 4.332861 1.099620 1.859530 12 C 3.906404 3.678403 2.572522 1.384511 2.156751 13 H 4.835470 4.362125 2.610277 2.155864 2.484260 14 H 4.020044 4.359331 2.528023 2.156508 3.101330 15 H 3.112423 1.852069 3.716997 2.365702 2.319672 16 H 3.852026 3.731494 1.853700 2.935125 3.280672 11 12 13 14 15 11 H 0.000000 12 C 2.154246 0.000000 13 H 3.102202 1.100106 0.000000 14 H 2.482158 1.099580 1.857932 0.000000 15 H 3.049873 2.895727 3.214310 3.787526 0.000000 16 H 3.814572 2.369871 2.308563 3.036380 2.090293 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 -1.263526 -0.680046 0.290478 2 6 0 -0.405812 -1.411366 -0.508161 3 6 0 -0.362252 1.414053 -0.517213 4 6 0 -1.247369 0.716395 0.282852 5 1 0 -1.855294 -1.189703 1.067834 6 1 0 -1.833778 1.249374 1.048190 7 1 0 -0.238983 2.498325 -0.388721 8 1 0 -0.303848 -2.494417 -0.351477 9 6 0 1.463539 0.676194 0.261672 10 1 0 2.016964 1.231771 -0.509850 11 1 0 1.308776 1.211888 1.209431 12 6 0 1.449422 -0.708114 0.242691 13 1 0 1.983069 -1.251919 -0.550865 14 1 0 1.296287 -1.270005 1.175378 15 1 0 -0.068377 1.030945 -1.505793 16 1 0 -0.108833 -1.058955 -1.508035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803496 3.8549831 2.4545289 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2024604856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111686494104 A.U. after 13 cycles Convg = 0.9565D-08 -V/T = 1.0052 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 -0.000233505 -0.000636903 -0.000363001 2 6 0.000512487 -0.000474586 0.000940221 3 6 -0.000496145 0.000201262 0.000157478 4 6 -0.000132329 0.000813660 0.000203036 5 1 0.000235978 -0.000299442 -0.000071309 6 1 0.000037069 0.000443039 0.000098071 7 1 -0.000126443 -0.000115558 0.000162107 8 1 0.000256482 0.000002987 -0.000411553 9 6 0.000361735 -0.001916546 -0.000589792 10 1 -0.000002846 -0.000012152 0.000079048 11 1 0.000058281 0.000245515 -0.000161726 12 6 -0.000417635 0.001436578 0.000204284 13 1 0.000020817 0.000039515 0.000057237 14 1 -0.000097617 0.000118610 0.000017401 15 1 0.000478045 0.000278619 -0.000283257 16 1 -0.000454374 -0.000124600 -0.000038246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916546 RMS 0.000474596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001314768 RMS 0.000241533 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15549 -0.00028 0.00682 0.00870 0.00929 Eigenvalues --- 0.01107 0.01248 0.01492 0.01655 0.01955 Eigenvalues --- 0.02029 0.02101 0.02924 0.02971 0.03115 Eigenvalues --- 0.03466 0.04106 0.04542 0.04793 0.05147 Eigenvalues --- 0.05787 0.06109 0.06877 0.07396 0.10030 Eigenvalues --- 0.10851 0.12892 0.15338 0.28091 0.30403 Eigenvalues --- 0.30957 0.31176 0.32008 0.32734 0.35066 Eigenvalues --- 0.37730 0.39508 0.40289 0.41158 0.44303 Eigenvalues --- 0.49377 0.56018 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.55371 -0.47226 0.23363 -0.23157 0.22886 R14 R7 R1 D3 D6 1 0.22277 0.17586 0.17019 -0.15570 -0.13268 RFO step: Lambda0=6.481965853D-07 Lambda=-5.82344437D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.07476461 RMS(Int)= 0.00377466 Iteration 2 RMS(Cart)= 0.00397093 RMS(Int)= 0.00162550 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00162549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00162549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00039 0.00000 0.00375 0.00445 2.61495 R2 2.63911 0.00122 0.00000 0.01629 0.01755 2.65666 R3 2.08232 0.00006 0.00000 -0.00149 -0.00149 2.08083 R4 2.07693 0.00002 0.00000 -0.00113 -0.00113 2.07580 R5 4.00882 0.00015 0.00000 -0.02415 -0.02358 3.98524 R6 2.08053 -0.00024 0.00000 -0.00275 -0.00180 2.07874 R7 2.61183 -0.00024 0.00000 -0.00467 -0.00408 2.60776 R8 2.07642 -0.00003 0.00000 0.00052 0.00052 2.07694 R9 4.00185 -0.00018 0.00000 0.00651 0.00580 4.00765 R10 2.07906 0.00045 0.00000 0.00598 0.00704 2.08610 R11 2.08186 0.00004 0.00000 0.00052 0.00052 2.08239 R12 2.07886 -0.00002 0.00000 0.00170 0.00170 2.08057 R13 2.07798 -0.00008 0.00000 0.00109 0.00109 2.07907 R14 2.61635 -0.00131 0.00000 -0.02054 -0.01972 2.59663 R15 4.47053 0.00012 0.00000 -0.00232 -0.00240 4.46813 R16 5.54658 -0.00025 0.00000 -0.19953 -0.20149 5.34509 R17 2.07890 0.00001 0.00000 0.00105 0.00105 2.07995 R18 2.07791 -0.00003 0.00000 0.00045 0.00045 2.07836 R19 4.47841 0.00006 0.00000 0.01433 0.01397 4.49238 A1 2.11649 -0.00015 0.00000 -0.01749 -0.01774 2.09875 A2 2.09028 -0.00032 0.00000 -0.01285 -0.01264 2.07764 A3 2.06297 0.00045 0.00000 0.03089 0.03087 2.09385 A4 2.09078 0.00010 0.00000 0.01465 0.01479 2.10557 A5 1.73440 -0.00024 0.00000 -0.00418 -0.00699 1.72740 A6 2.12124 -0.00001 0.00000 -0.02975 -0.02699 2.09426 A7 1.76714 0.00037 0.00000 0.02300 0.02565 1.79279 A8 2.00410 -0.00015 0.00000 -0.00056 -0.00404 2.00006 A9 2.09700 -0.00006 0.00000 -0.00830 -0.00773 2.08927 A10 1.73488 -0.00018 0.00000 0.00812 0.00600 1.74088 A11 2.11231 0.00011 0.00000 0.01355 0.01435 2.12666 A12 1.77633 0.00006 0.00000 -0.01151 -0.01043 1.76590 A13 2.00284 -0.00001 0.00000 -0.00130 -0.00235 2.00049 A14 2.11216 0.00003 0.00000 0.00355 0.00323 2.11538 A15 2.06440 0.00042 0.00000 0.01639 0.01653 2.08093 A16 2.09303 -0.00046 0.00000 -0.01905 -0.01897 2.07406 A17 1.57061 -0.00009 0.00000 0.03393 0.03449 1.60510 A18 1.59672 -0.00022 0.00000 -0.05848 -0.05336 1.54336 A19 1.91192 0.00037 0.00000 0.03176 0.02650 1.93841 A20 1.07282 0.00032 0.00000 0.00964 0.01145 1.08426 A21 2.01445 -0.00006 0.00000 -0.02084 -0.01960 1.99486 A22 2.09494 -0.00004 0.00000 -0.00207 -0.00136 2.09357 A23 1.29331 -0.00015 0.00000 -0.01970 -0.01717 1.27614 A24 1.71651 0.00005 0.00000 -0.08146 -0.08192 1.63459 A25 2.09148 0.00007 0.00000 0.01738 0.01524 2.10672 A26 2.07117 -0.00013 0.00000 -0.07106 -0.07091 2.00026 A27 2.39245 0.00002 0.00000 0.06421 0.06028 2.45272 A28 1.70428 0.00030 0.00000 0.08810 0.08602 1.79030 A29 0.78311 0.00028 0.00000 0.01407 0.01606 0.79918 A30 1.92328 0.00025 0.00000 -0.02601 -0.02999 1.89329 A31 1.57584 -0.00005 0.00000 -0.00190 -0.00156 1.57428 A32 1.57982 -0.00007 0.00000 0.01608 0.01966 1.59949 A33 2.09346 -0.00008 0.00000 0.00367 0.00539 2.09885 A34 2.09523 -0.00007 0.00000 0.00527 0.00361 2.09884 A35 2.01177 0.00010 0.00000 -0.00360 -0.00360 2.00817 A36 1.27959 -0.00002 0.00000 0.06472 0.06678 1.34637 A37 2.04811 -0.00013 0.00000 0.03472 0.03108 2.07919 A38 1.35529 -0.00005 0.00000 0.04999 0.04790 1.40319 D1 2.94275 0.00002 0.00000 0.03818 0.03790 2.98065 D2 1.04374 -0.00030 0.00000 0.00770 0.00576 1.04950 D3 -0.60398 -0.00017 0.00000 -0.00700 -0.00703 -0.61101 D4 -0.02024 0.00013 0.00000 0.03145 0.03155 0.01131 D5 -1.91925 -0.00019 0.00000 0.00097 -0.00060 -1.91985 D6 2.71622 -0.00006 0.00000 -0.01374 -0.01339 2.70283 D7 -0.01019 0.00013 0.00000 0.05297 0.05250 0.04232 D8 -2.97514 0.00025 0.00000 0.04916 0.04918 -2.92596 D9 2.95551 -0.00006 0.00000 0.05535 0.05455 3.01006 D10 -0.00944 0.00007 0.00000 0.05154 0.05123 0.04178 D11 -0.88399 -0.00001 0.00000 -0.14886 -0.14639 -1.03037 D12 -3.01782 0.00004 0.00000 -0.14583 -0.14480 3.12057 D13 1.25353 -0.00006 0.00000 -0.14237 -0.14143 1.11210 D14 -3.03271 -0.00016 0.00000 -0.17061 -0.16838 3.08209 D15 1.11664 -0.00011 0.00000 -0.16759 -0.16679 0.94985 D16 -0.89520 -0.00021 0.00000 -0.16412 -0.16343 -1.05863 D17 1.30703 -0.00001 0.00000 0.02050 0.02150 1.32853 D18 -2.22098 -0.00014 0.00000 -0.01885 -0.01633 -2.23731 D19 -2.95749 0.00016 0.00000 0.01665 0.01740 -2.94009 D20 0.00460 0.00013 0.00000 0.02411 0.02425 0.02885 D21 -1.04466 0.00010 0.00000 0.00493 0.00580 -1.03886 D22 1.91743 0.00006 0.00000 0.01240 0.01266 1.93009 D23 0.60079 0.00006 0.00000 0.00594 0.00583 0.60663 D24 -2.72030 0.00003 0.00000 0.01341 0.01269 -2.70761 D25 3.05774 0.00007 0.00000 -0.11462 -0.11462 2.94312 D26 -1.21084 0.00000 0.00000 -0.13521 -0.13497 -1.34581 D27 0.92715 0.00008 0.00000 -0.13366 -0.13548 0.79167 D28 1.32081 0.00000 0.00000 -0.00201 -0.00252 1.31828 D29 -1.06683 -0.00003 0.00000 -0.12451 -0.12430 -1.19112 D30 0.94778 -0.00010 0.00000 -0.14510 -0.14465 0.80313 D31 3.08578 -0.00003 0.00000 -0.14355 -0.14516 2.94061 D32 -2.80376 -0.00011 0.00000 -0.01190 -0.01220 -2.81596 D33 -0.02498 0.00003 0.00000 0.16461 0.16423 0.13925 D34 1.76570 0.00010 0.00000 0.14658 0.14486 1.91056 D35 -1.82159 -0.00001 0.00000 0.15926 0.15804 -1.66355 D36 -1.80223 -0.00007 0.00000 0.10199 0.10316 -1.69907 D37 -0.01155 -0.00001 0.00000 0.08396 0.08378 0.07223 D38 2.68435 -0.00012 0.00000 0.09664 0.09697 2.78132 D39 1.78333 0.00004 0.00000 0.12126 0.12251 1.90584 D40 -2.70917 0.00011 0.00000 0.10323 0.10313 -2.60604 D41 -0.01327 0.00000 0.00000 0.11591 0.11631 0.10304 D42 -0.47548 -0.00008 0.00000 0.12879 0.13066 -0.34482 D43 1.31520 -0.00002 0.00000 0.11076 0.11129 1.42648 D44 -2.27209 -0.00013 0.00000 0.12344 0.12447 -2.14762 D45 -1.70032 -0.00021 0.00000 0.00168 0.00164 -1.69868 D46 3.09215 -0.00014 0.00000 -0.08472 -0.08353 3.00863 D47 -0.70147 -0.00016 0.00000 -0.18480 -0.18952 -0.89099 D48 -2.19054 -0.00022 0.00000 -0.00055 -0.00040 -2.19094 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.293102 0.001800 NO RMS Displacement 0.074815 0.001200 NO Predicted change in Energy=-4.034631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045946 0.025943 -0.168060 2 6 0 0.310929 -0.227963 -0.071860 3 6 0 -0.664532 2.413808 0.040323 4 6 0 -1.527295 1.344291 -0.086468 5 1 0 -1.750979 -0.819526 -0.143751 6 1 0 -2.608332 1.515459 0.041428 7 1 0 -1.061795 3.407178 0.292016 8 1 0 0.682879 -1.257734 0.016762 9 6 0 0.298996 1.884713 1.853962 10 1 0 1.067239 2.661301 1.716529 11 1 0 -0.597111 2.224971 2.394012 12 6 0 0.656897 0.558066 1.854255 13 1 0 1.716880 0.269609 1.785774 14 1 0 -0.001647 -0.193446 2.313772 15 1 0 0.325519 2.424615 -0.447850 16 1 0 1.035038 0.485833 -0.491629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383775 0.000000 3 C 2.427097 2.818344 0.000000 4 C 1.405844 2.418939 1.379965 0.000000 5 H 1.101127 2.146295 3.415948 2.176103 0.000000 6 H 2.168778 3.402123 2.141353 1.101952 2.494294 7 H 3.412429 3.902695 1.099068 2.148358 4.304637 8 H 2.161208 1.098466 3.911048 3.415561 2.478196 9 C 3.058181 2.858729 2.120758 2.718946 3.937787 10 H 3.868118 3.481119 2.422798 3.422999 4.849655 11 H 3.406081 3.594711 2.362214 2.791706 4.128028 12 C 2.696774 2.108899 2.912096 3.025765 3.418722 13 H 3.392646 2.382243 3.649016 3.896781 4.115256 14 H 2.701514 2.406269 3.522181 3.233170 3.080838 15 H 2.777197 2.679132 1.103916 2.174998 3.863777 16 H 2.155619 1.100021 2.624615 2.732519 3.096268 6 7 8 9 10 6 H 0.000000 7 H 2.456252 0.000000 8 H 4.303868 4.988091 0.000000 9 C 3.445894 2.570861 3.660279 0.000000 10 H 4.198659 2.668024 4.289030 1.100988 0.000000 11 H 3.175385 2.455999 4.406690 1.100198 1.849169 12 C 3.855472 3.675858 2.583445 1.374076 2.147312 13 H 4.827250 4.449347 2.555648 2.150257 2.479319 14 H 3.857293 4.263321 2.622506 2.149548 3.106251 15 H 3.110215 1.854042 3.728708 2.364431 2.300153 16 H 3.823406 3.680362 1.850001 2.828502 3.099945 11 12 13 14 15 11 H 0.000000 12 C 2.154633 0.000000 13 H 3.089975 1.100664 0.000000 14 H 2.491938 1.099821 1.856484 0.000000 15 H 2.994542 2.982197 3.401325 3.819402 0.000000 16 H 3.743719 2.377264 2.387096 3.066987 2.064996 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 -1.245382 -0.735904 0.269065 2 6 0 -0.338443 -1.399157 -0.538641 3 6 0 -0.420449 1.417537 -0.487888 4 6 0 -1.263829 0.669284 0.307808 5 1 0 -1.834892 -1.314027 0.997579 6 1 0 -1.840604 1.178286 1.096823 7 1 0 -0.316076 2.496600 -0.307112 8 1 0 -0.213949 -2.487981 -0.463869 9 6 0 1.452869 0.701955 0.202211 10 1 0 1.987518 1.189309 -0.627735 11 1 0 1.330995 1.333292 1.094959 12 6 0 1.450287 -0.668185 0.306097 13 1 0 2.036561 -1.278799 -0.397391 14 1 0 1.229552 -1.150450 1.269582 15 1 0 -0.136999 1.091920 -1.503890 16 1 0 -0.052429 -0.971332 -1.510859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3888778 3.8670976 2.4645704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2944542371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112463712149 A.U. after 14 cycles Convg = 0.3568D-08 -V/T = 1.0053 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 -0.000606198 0.006916202 0.001322649 2 6 -0.001525837 0.000507739 -0.003426921 3 6 0.003170221 0.001088378 -0.000645701 4 6 0.001298063 -0.008712918 -0.001294793 5 1 -0.001641127 0.002072426 0.000678805 6 1 -0.000012772 -0.002097051 -0.000452190 7 1 0.000173858 0.000383009 -0.000529099 8 1 -0.000762290 -0.000059086 0.001115927 9 6 -0.002278958 0.010998721 0.003426476 10 1 0.000148121 -0.000173283 -0.000589155 11 1 -0.000699625 -0.001054243 0.000194110 12 6 0.002432455 -0.009504539 -0.001593507 13 1 -0.000003146 -0.000142968 -0.001007566 14 1 0.000276165 0.000028893 0.001221304 15 1 -0.002215851 -0.000401436 0.000736243 16 1 0.002246923 0.000150157 0.000843415 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998721 RMS 0.002966069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008891490 RMS 0.001449562 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15407 0.00155 0.00585 0.00694 0.00918 Eigenvalues --- 0.01148 0.01294 0.01479 0.01659 0.02008 Eigenvalues --- 0.02075 0.02278 0.02933 0.02955 0.03154 Eigenvalues --- 0.03643 0.04073 0.04695 0.04812 0.05310 Eigenvalues --- 0.05790 0.06151 0.06914 0.07400 0.10455 Eigenvalues --- 0.11041 0.12839 0.15421 0.28218 0.30670 Eigenvalues --- 0.30995 0.31245 0.32214 0.32841 0.35374 Eigenvalues --- 0.37733 0.39549 0.40298 0.41207 0.44381 Eigenvalues --- 0.49592 0.56437 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.56211 -0.46206 0.23432 -0.22820 0.22594 R14 R7 R1 D3 D6 1 0.21985 0.18091 0.16430 -0.16056 -0.13788 RFO step: Lambda0=6.721704386D-05 Lambda=-1.36115247D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03427310 RMS(Int)= 0.00082651 Iteration 2 RMS(Cart)= 0.00083059 RMS(Int)= 0.00036048 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00036048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61495 -0.00020 0.00000 -0.00347 -0.00330 2.61165 R2 2.65666 -0.00889 0.00000 -0.01708 -0.01682 2.63984 R3 2.08083 -0.00053 0.00000 0.00107 0.00107 2.08190 R4 2.07580 -0.00011 0.00000 0.00059 0.00059 2.07639 R5 3.98524 -0.00096 0.00000 0.01110 0.01119 3.99643 R6 2.07874 0.00102 0.00000 0.00155 0.00178 2.08052 R7 2.60776 0.00258 0.00000 0.00324 0.00334 2.61109 R8 2.07694 0.00016 0.00000 -0.00029 -0.00029 2.07665 R9 4.00765 0.00058 0.00000 0.00565 0.00544 4.01310 R10 2.08610 -0.00212 0.00000 -0.00725 -0.00703 2.07906 R11 2.08239 -0.00037 0.00000 -0.00036 -0.00036 2.08203 R12 2.08057 0.00005 0.00000 -0.00170 -0.00170 2.07887 R13 2.07907 0.00034 0.00000 -0.00111 -0.00111 2.07796 R14 2.59663 0.00815 0.00000 0.01852 0.01867 2.61530 R15 4.46813 0.00003 0.00000 0.00661 0.00661 4.47474 R16 5.34509 0.00149 0.00000 0.09509 0.09494 5.44003 R17 2.07995 0.00010 0.00000 -0.00092 -0.00092 2.07904 R18 2.07836 0.00033 0.00000 -0.00036 -0.00036 2.07800 R19 4.49238 -0.00030 0.00000 -0.01877 -0.01909 4.47329 A1 2.09875 0.00151 0.00000 0.01390 0.01383 2.11258 A2 2.07764 0.00189 0.00000 0.01284 0.01288 2.09052 A3 2.09385 -0.00331 0.00000 -0.02749 -0.02746 2.06638 A4 2.10557 0.00015 0.00000 -0.00813 -0.00824 2.09733 A5 1.72740 0.00068 0.00000 0.00035 -0.00010 1.72731 A6 2.09426 -0.00039 0.00000 0.01915 0.01963 2.11389 A7 1.79279 -0.00150 0.00000 -0.01491 -0.01436 1.77843 A8 2.00006 0.00054 0.00000 0.00265 0.00178 2.00184 A9 2.08927 0.00052 0.00000 0.00415 0.00428 2.09355 A10 1.74088 0.00029 0.00000 -0.00150 -0.00188 1.73900 A11 2.12666 -0.00024 0.00000 -0.01119 -0.01110 2.11556 A12 1.76590 -0.00018 0.00000 0.00628 0.00642 1.77232 A13 2.00049 -0.00045 0.00000 0.00400 0.00380 2.00429 A14 2.11538 0.00056 0.00000 -0.00088 -0.00103 2.11435 A15 2.08093 -0.00236 0.00000 -0.01485 -0.01477 2.06616 A16 2.07406 0.00188 0.00000 0.01470 0.01474 2.08881 A17 1.60510 0.00024 0.00000 -0.01686 -0.01686 1.58824 A18 1.54336 0.00084 0.00000 0.02399 0.02507 1.56843 A19 1.93841 -0.00155 0.00000 -0.01462 -0.01555 1.92286 A20 1.08426 -0.00106 0.00000 -0.00289 -0.00262 1.08164 A21 1.99486 0.00032 0.00000 0.01596 0.01622 2.01107 A22 2.09357 0.00021 0.00000 -0.00166 -0.00152 2.09205 A23 1.27614 0.00034 0.00000 0.00542 0.00577 1.28191 A24 1.63459 -0.00006 0.00000 0.03110 0.03101 1.66560 A25 2.10672 -0.00024 0.00000 -0.00912 -0.00968 2.09704 A26 2.00026 0.00027 0.00000 0.03337 0.03331 2.03357 A27 2.45272 -0.00017 0.00000 -0.02244 -0.02364 2.42908 A28 1.79030 -0.00093 0.00000 -0.04213 -0.04233 1.74797 A29 0.79918 -0.00049 0.00000 -0.00601 -0.00571 0.79347 A30 1.89329 -0.00136 0.00000 0.01807 0.01725 1.91054 A31 1.57428 0.00019 0.00000 -0.00580 -0.00574 1.56853 A32 1.59949 0.00084 0.00000 -0.00423 -0.00339 1.59609 A33 2.09885 0.00068 0.00000 -0.00194 -0.00151 2.09735 A34 2.09884 -0.00038 0.00000 -0.00533 -0.00577 2.09307 A35 2.00817 -0.00014 0.00000 0.00382 0.00380 2.01197 A36 1.34637 0.00008 0.00000 -0.04042 -0.04020 1.30617 A37 2.07919 0.00113 0.00000 -0.00466 -0.00547 2.07372 A38 1.40319 0.00044 0.00000 -0.01596 -0.01655 1.38663 D1 2.98065 0.00003 0.00000 -0.01930 -0.01921 2.96144 D2 1.04950 0.00134 0.00000 0.00193 0.00154 1.05103 D3 -0.61101 0.00096 0.00000 0.01636 0.01653 -0.59449 D4 0.01131 -0.00020 0.00000 -0.01161 -0.01150 -0.00019 D5 -1.91985 0.00110 0.00000 0.00962 0.00925 -1.91060 D6 2.70283 0.00072 0.00000 0.02405 0.02424 2.72707 D7 0.04232 -0.00020 0.00000 -0.02789 -0.02796 0.01436 D8 -2.92596 -0.00088 0.00000 -0.02241 -0.02251 -2.94847 D9 3.01006 0.00056 0.00000 -0.03161 -0.03164 2.97842 D10 0.04178 -0.00012 0.00000 -0.02614 -0.02619 0.01559 D11 -1.03037 0.00076 0.00000 0.06494 0.06549 -0.96488 D12 3.12057 0.00024 0.00000 0.06546 0.06571 -3.09690 D13 1.11210 0.00036 0.00000 0.06190 0.06213 1.17423 D14 3.08209 0.00085 0.00000 0.07876 0.07926 -3.12184 D15 0.94985 0.00033 0.00000 0.07927 0.07948 1.02932 D16 -1.05863 0.00045 0.00000 0.07572 0.07590 -0.98273 D17 1.32853 -0.00079 0.00000 -0.02067 -0.02037 1.30816 D18 -2.23731 0.00001 0.00000 0.00994 0.01073 -2.22658 D19 -2.94009 -0.00070 0.00000 -0.00953 -0.00943 -2.94953 D20 0.02885 -0.00044 0.00000 -0.01784 -0.01783 0.01102 D21 -1.03886 -0.00054 0.00000 -0.00134 -0.00127 -1.04013 D22 1.93009 -0.00027 0.00000 -0.00965 -0.00967 1.92042 D23 0.60663 -0.00011 0.00000 -0.00166 -0.00172 0.60490 D24 -2.70761 0.00016 0.00000 -0.00997 -0.01012 -2.71774 D25 2.94312 -0.00085 0.00000 0.04408 0.04406 2.98718 D26 -1.34581 -0.00052 0.00000 0.06090 0.06090 -1.28491 D27 0.79167 -0.00074 0.00000 0.05836 0.05784 0.84951 D28 1.31828 -0.00065 0.00000 0.00001 -0.00003 1.31825 D29 -1.19112 -0.00025 0.00000 0.05010 0.05016 -1.14097 D30 0.80313 0.00009 0.00000 0.06692 0.06700 0.87013 D31 2.94061 -0.00014 0.00000 0.06439 0.06393 3.00454 D32 -2.81596 -0.00005 0.00000 0.00603 0.00607 -2.80989 D33 0.13925 -0.00041 0.00000 -0.07140 -0.07140 0.06786 D34 1.91056 -0.00076 0.00000 -0.06753 -0.06781 1.84275 D35 -1.66355 -0.00035 0.00000 -0.07578 -0.07599 -1.73954 D36 -1.69907 0.00026 0.00000 -0.03859 -0.03840 -1.73747 D37 0.07223 -0.00009 0.00000 -0.03472 -0.03481 0.03742 D38 2.78132 0.00032 0.00000 -0.04298 -0.04299 2.73832 D39 1.90584 -0.00052 0.00000 -0.05555 -0.05511 1.85073 D40 -2.60604 -0.00087 0.00000 -0.05168 -0.05152 -2.65757 D41 0.10304 -0.00047 0.00000 -0.05993 -0.05971 0.04334 D42 -0.34482 0.00017 0.00000 -0.05527 -0.05487 -0.39969 D43 1.42648 -0.00018 0.00000 -0.05141 -0.05129 1.37520 D44 -2.14762 0.00022 0.00000 -0.05966 -0.05947 -2.20709 D45 -1.69868 0.00109 0.00000 0.01157 0.01158 -1.68709 D46 3.00863 0.00085 0.00000 0.04729 0.04744 3.05607 D47 -0.89099 0.00117 0.00000 0.10680 0.10563 -0.78537 D48 -2.19094 0.00114 0.00000 0.01666 0.01673 -2.17421 Item Value Threshold Converged? Maximum Force 0.008891 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.127497 0.001800 NO RMS Displacement 0.034305 0.001200 NO Predicted change in Energy=-7.351546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050167 0.039047 -0.165178 2 6 0 0.300692 -0.239724 -0.078755 3 6 0 -0.649829 2.417240 0.037515 4 6 0 -1.520231 1.352873 -0.099238 5 1 0 -1.782586 -0.782494 -0.116550 6 1 0 -2.603912 1.516329 0.013895 7 1 0 -1.039497 3.418489 0.268326 8 1 0 0.644092 -1.276881 0.038256 9 6 0 0.274412 1.886942 1.874471 10 1 0 1.015457 2.691318 1.756017 11 1 0 -0.641406 2.169136 2.413713 12 6 0 0.681178 0.564568 1.839789 13 1 0 1.747399 0.316787 1.729468 14 1 0 0.065822 -0.211355 2.317770 15 1 0 0.343699 2.405602 -0.434918 16 1 0 1.051616 0.449242 -0.495363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382028 0.000000 3 C 2.420157 2.824264 0.000000 4 C 1.396942 2.419203 1.381730 0.000000 5 H 1.101695 2.153155 3.397819 2.151493 0.000000 6 H 2.151407 3.395442 2.151892 1.101763 2.444622 7 H 3.407149 3.911405 1.098915 2.152435 4.283523 8 H 2.154893 1.098776 3.914174 3.408636 2.481361 9 C 3.054406 2.887645 2.123640 2.720570 3.914243 10 H 3.871994 3.531046 2.408640 3.415131 4.837657 11 H 3.369725 3.592013 2.389130 2.784519 4.051746 12 C 2.700671 2.114821 2.907261 3.037672 3.422276 13 H 3.390162 2.381666 3.608505 3.885234 4.132432 14 H 2.733709 2.408174 3.552637 3.286990 3.109458 15 H 2.759747 2.669541 1.100193 2.166830 3.845309 16 H 2.166742 1.100964 2.655540 2.754607 3.113419 6 7 8 9 10 6 H 0.000000 7 H 2.475953 0.000000 8 H 4.283940 4.993385 0.000000 9 C 3.447296 2.579088 3.676700 0.000000 10 H 4.185143 2.639098 4.339956 1.100091 0.000000 11 H 3.168077 2.514367 4.378394 1.099608 1.857534 12 C 3.877055 3.684437 2.576399 1.383956 2.154489 13 H 4.828664 4.418402 2.572403 2.157801 2.484923 14 H 3.926858 4.312507 2.581846 2.154733 3.105299 15 H 3.111374 1.853030 3.724890 2.367929 2.309349 16 H 3.841992 3.711118 1.852113 2.878740 3.177566 11 12 13 14 15 11 H 0.000000 12 C 2.157141 0.000000 13 H 3.099319 1.100179 0.000000 14 H 2.485179 1.099630 1.858154 0.000000 15 H 3.023417 2.945775 3.319351 3.808277 0.000000 16 H 3.779826 2.367163 2.334851 3.053178 2.081381 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 -1.246789 -0.716115 0.278272 2 6 0 -0.361775 -1.408734 -0.526111 3 6 0 -0.405614 1.415080 -0.501209 4 6 0 -1.262230 0.680625 0.296266 5 1 0 -1.832658 -1.256376 1.038935 6 1 0 -1.847748 1.187859 1.079697 7 1 0 -0.303680 2.498042 -0.344951 8 1 0 -0.241988 -2.494563 -0.408066 9 6 0 1.457398 0.703134 0.228287 10 1 0 1.993896 1.221123 -0.580451 11 1 0 1.317974 1.288851 1.148414 12 6 0 1.453639 -0.679946 0.277386 13 1 0 2.014644 -1.261233 -0.469455 14 1 0 1.270199 -1.194471 1.231744 15 1 0 -0.117276 1.063558 -1.503067 16 1 0 -0.061138 -1.017053 -1.510146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810061 3.8582773 2.4574558 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2275402208 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111739912946 A.U. after 13 cycles Convg = 0.9553D-08 -V/T = 1.0052 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 -0.000018105 -0.000625483 -0.000053324 2 6 0.000156908 -0.000112620 -0.000222524 3 6 -0.000087817 0.000257997 0.000332784 4 6 -0.000187542 0.000598084 0.000282553 5 1 0.000117042 -0.000150495 0.000004964 6 1 -0.000078603 0.000089326 -0.000230559 7 1 0.000149979 0.000030859 -0.000050787 8 1 -0.000213341 -0.000037497 0.000198100 9 6 0.000130208 -0.001043862 0.000337512 10 1 -0.000100899 0.000030613 -0.000090613 11 1 -0.000071493 -0.000270740 -0.000027492 12 6 -0.000476133 0.001059750 -0.000407840 13 1 0.000002464 0.000210393 -0.000172507 14 1 0.000224351 0.000035147 0.000416014 15 1 0.000282456 0.000184779 -0.000154876 16 1 0.000170525 -0.000256251 -0.000161404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059750 RMS 0.000314488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001063196 RMS 0.000169584 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15448 0.00069 0.00711 0.00755 0.00927 Eigenvalues --- 0.01151 0.01323 0.01484 0.01667 0.01997 Eigenvalues --- 0.02076 0.02276 0.02947 0.02956 0.03144 Eigenvalues --- 0.03643 0.04075 0.04685 0.04804 0.05312 Eigenvalues --- 0.05788 0.06145 0.06858 0.07449 0.10310 Eigenvalues --- 0.11065 0.12850 0.15433 0.28256 0.30721 Eigenvalues --- 0.31021 0.31345 0.32352 0.32874 0.35565 Eigenvalues --- 0.37731 0.39609 0.40303 0.41253 0.44530 Eigenvalues --- 0.49743 0.56531 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.56444 -0.46076 0.23309 -0.22858 0.22662 R14 R7 R1 D3 D6 1 0.22083 0.17805 0.16573 -0.15760 -0.13741 RFO step: Lambda0=5.791223753D-07 Lambda=-3.87390252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05889000 RMS(Int)= 0.00226280 Iteration 2 RMS(Cart)= 0.00245194 RMS(Int)= 0.00094512 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00094512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 0.00007 0.00000 -0.00007 0.00030 2.61196 R2 2.63984 0.00082 0.00000 0.00473 0.00549 2.64533 R3 2.08190 0.00003 0.00000 0.00023 0.00023 2.08213 R4 2.07639 -0.00001 0.00000 0.00053 0.00053 2.07692 R5 3.99643 0.00012 0.00000 0.01745 0.01760 4.01403 R6 2.08052 0.00002 0.00000 -0.00148 -0.00084 2.07968 R7 2.61109 0.00016 0.00000 0.00165 0.00208 2.61317 R8 2.07665 -0.00004 0.00000 -0.00065 -0.00065 2.07600 R9 4.01310 -0.00005 0.00000 -0.00903 -0.00902 4.00407 R10 2.07906 0.00019 0.00000 0.00428 0.00473 2.08379 R11 2.08203 0.00007 0.00000 0.00114 0.00114 2.08317 R12 2.07887 -0.00004 0.00000 0.00053 0.00053 2.07940 R13 2.07796 -0.00002 0.00000 -0.00087 -0.00087 2.07709 R14 2.61530 -0.00106 0.00000 -0.01499 -0.01448 2.60082 R15 4.47474 0.00004 0.00000 0.01018 0.01006 4.48480 R16 5.44003 0.00011 0.00000 0.16193 0.15962 5.59965 R17 2.07904 -0.00003 0.00000 0.00136 0.00136 2.08040 R18 2.07800 0.00003 0.00000 0.00079 0.00079 2.07879 R19 4.47329 0.00005 0.00000 0.02866 0.02980 4.50309 A1 2.11258 -0.00012 0.00000 0.00055 0.00030 2.11288 A2 2.09052 -0.00012 0.00000 -0.00987 -0.00970 2.08082 A3 2.06638 0.00022 0.00000 0.00865 0.00863 2.07502 A4 2.09733 -0.00007 0.00000 -0.00859 -0.00821 2.08912 A5 1.72731 -0.00013 0.00000 0.01518 0.01313 1.74044 A6 2.11389 0.00013 0.00000 -0.00252 -0.00123 2.11266 A7 1.77843 0.00011 0.00000 -0.01918 -0.01788 1.76055 A8 2.00184 -0.00003 0.00000 0.00981 0.00833 2.01017 A9 2.09355 0.00003 0.00000 -0.00083 -0.00054 2.09302 A10 1.73900 -0.00012 0.00000 -0.00446 -0.00545 1.73355 A11 2.11556 0.00001 0.00000 0.00060 0.00130 2.11686 A12 1.77232 0.00012 0.00000 0.00076 0.00143 1.77375 A13 2.00429 -0.00004 0.00000 -0.00154 -0.00233 2.00196 A14 2.11435 0.00000 0.00000 0.00341 0.00316 2.11751 A15 2.06616 0.00005 0.00000 0.00700 0.00706 2.07322 A16 2.08881 -0.00006 0.00000 -0.00847 -0.00841 2.08040 A17 1.58824 -0.00017 0.00000 -0.04631 -0.04555 1.54269 A18 1.56843 -0.00002 0.00000 0.02874 0.03131 1.59975 A19 1.92286 0.00017 0.00000 -0.00909 -0.01286 1.91000 A20 1.08164 0.00019 0.00000 -0.01535 -0.01395 1.06770 A21 2.01107 0.00005 0.00000 0.00513 0.00567 2.01675 A22 2.09205 -0.00001 0.00000 0.00360 0.00360 2.09565 A23 1.28191 -0.00016 0.00000 -0.01241 -0.01062 1.27129 A24 1.66560 0.00000 0.00000 0.05643 0.05593 1.72153 A25 2.09704 -0.00003 0.00000 0.00303 0.00226 2.09930 A26 2.03357 0.00003 0.00000 0.04038 0.04118 2.07475 A27 2.42908 0.00001 0.00000 -0.05427 -0.05483 2.37426 A28 1.74797 0.00010 0.00000 -0.05122 -0.05327 1.69470 A29 0.79347 0.00016 0.00000 -0.01095 -0.00920 0.78427 A30 1.91054 0.00029 0.00000 0.02232 0.02004 1.93058 A31 1.56853 -0.00006 0.00000 0.00824 0.00858 1.57712 A32 1.59609 -0.00002 0.00000 -0.00831 -0.00649 1.58960 A33 2.09735 -0.00011 0.00000 -0.01251 -0.01182 2.08553 A34 2.09307 -0.00006 0.00000 0.00315 0.00234 2.09542 A35 2.01197 0.00008 0.00000 -0.00045 -0.00047 2.01150 A36 1.30617 -0.00014 0.00000 -0.03830 -0.03644 1.26973 A37 2.07372 -0.00003 0.00000 -0.02145 -0.02336 2.05037 A38 1.38663 -0.00012 0.00000 -0.05140 -0.05217 1.33446 D1 2.96144 -0.00016 0.00000 -0.02811 -0.02887 2.93257 D2 1.05103 -0.00018 0.00000 -0.01180 -0.01287 1.03817 D3 -0.59449 -0.00008 0.00000 -0.02951 -0.03006 -0.62454 D4 -0.00019 -0.00011 0.00000 -0.02458 -0.02484 -0.02503 D5 -1.91060 -0.00013 0.00000 -0.00827 -0.00884 -1.91944 D6 2.72707 -0.00003 0.00000 -0.02598 -0.02603 2.70103 D7 0.01436 -0.00007 0.00000 -0.03838 -0.03850 -0.02414 D8 -2.94847 -0.00005 0.00000 -0.04992 -0.04966 -2.99813 D9 2.97842 -0.00015 0.00000 -0.04371 -0.04435 2.93406 D10 0.01559 -0.00013 0.00000 -0.05526 -0.05551 -0.03993 D11 -0.96488 0.00003 0.00000 0.11429 0.11522 -0.84966 D12 -3.09690 0.00011 0.00000 0.11951 0.11977 -2.97713 D13 1.17423 0.00003 0.00000 0.11982 0.12010 1.29433 D14 -3.12184 0.00011 0.00000 0.12440 0.12532 -2.99652 D15 1.02932 0.00019 0.00000 0.12961 0.12987 1.15920 D16 -0.98273 0.00011 0.00000 0.12992 0.13020 -0.85253 D17 1.30816 0.00004 0.00000 0.01429 0.01390 1.32205 D18 -2.22658 0.00010 0.00000 0.00902 0.00918 -2.21740 D19 -2.94953 0.00007 0.00000 0.00560 0.00614 -2.94339 D20 0.01102 0.00006 0.00000 0.01887 0.01891 0.02993 D21 -1.04013 0.00014 0.00000 0.00321 0.00403 -1.03610 D22 1.92042 0.00014 0.00000 0.01648 0.01680 1.93722 D23 0.60490 0.00008 0.00000 0.01096 0.01110 0.61600 D24 -2.71774 0.00007 0.00000 0.02423 0.02387 -2.69387 D25 2.98718 0.00005 0.00000 0.08474 0.08481 3.07199 D26 -1.28491 0.00010 0.00000 0.09013 0.08995 -1.19496 D27 0.84951 0.00009 0.00000 0.10379 0.10290 0.95240 D28 1.31825 -0.00003 0.00000 -0.00445 -0.00511 1.31315 D29 -1.14097 0.00007 0.00000 0.08250 0.08278 -1.05819 D30 0.87013 0.00012 0.00000 0.08789 0.08791 0.95804 D31 3.00454 0.00011 0.00000 0.10155 0.10086 3.10541 D32 -2.80989 -0.00001 0.00000 -0.00668 -0.00714 -2.81703 D33 0.06786 -0.00010 0.00000 -0.13110 -0.13125 -0.06339 D34 1.84275 -0.00003 0.00000 -0.11190 -0.11301 1.72974 D35 -1.73954 -0.00025 0.00000 -0.13734 -0.13794 -1.87748 D36 -1.73747 0.00000 0.00000 -0.06830 -0.06741 -1.80488 D37 0.03742 0.00006 0.00000 -0.04911 -0.04917 -0.01175 D38 2.73832 -0.00015 0.00000 -0.07454 -0.07411 2.66421 D39 1.85073 -0.00003 0.00000 -0.09948 -0.09934 1.75139 D40 -2.65757 0.00003 0.00000 -0.08029 -0.08110 -2.73866 D41 0.04334 -0.00018 0.00000 -0.10572 -0.10604 -0.06270 D42 -0.39969 -0.00014 0.00000 -0.11051 -0.10930 -0.50899 D43 1.37520 -0.00007 0.00000 -0.09132 -0.09106 1.28414 D44 -2.20709 -0.00028 0.00000 -0.11675 -0.11600 -2.32309 D45 -1.68709 -0.00011 0.00000 -0.03381 -0.03378 -1.72088 D46 3.05607 0.00006 0.00000 0.05083 0.05174 3.10780 D47 -0.78537 0.00018 0.00000 0.08706 0.08493 -0.70044 D48 -2.17421 -0.00009 0.00000 -0.04277 -0.04268 -2.21688 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.248636 0.001800 NO RMS Displacement 0.058857 0.001200 NO Predicted change in Energy=-2.630451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069022 0.044532 -0.160160 2 6 0 0.275471 -0.264521 -0.074902 3 6 0 -0.619570 2.419821 0.041151 4 6 0 -1.508928 1.372752 -0.116684 5 1 0 -1.812730 -0.765180 -0.087622 6 1 0 -2.591126 1.571603 -0.049444 7 1 0 -0.994553 3.429183 0.258952 8 1 0 0.585461 -1.306401 0.087317 9 6 0 0.231686 1.869731 1.901890 10 1 0 0.915871 2.726284 1.806897 11 1 0 -0.711135 2.072291 2.429327 12 6 0 0.719287 0.585279 1.820568 13 1 0 1.794663 0.423645 1.649037 14 1 0 0.197394 -0.235747 2.334041 15 1 0 0.386759 2.389155 -0.408626 16 1 0 1.037212 0.384691 -0.532527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382188 0.000000 3 C 2.425805 2.832006 0.000000 4 C 1.399849 2.422083 1.382831 0.000000 5 H 1.101815 2.147418 3.403592 2.159605 0.000000 6 H 2.158935 3.404317 2.148188 1.102368 2.463313 7 H 3.411314 3.920187 1.098573 2.152811 4.287448 8 H 2.150251 1.099056 3.916499 3.406750 2.464720 9 C 3.045529 2.909408 2.118864 2.711340 3.883368 10 H 3.873101 3.591127 2.359949 3.378145 4.819210 11 H 3.308373 3.564441 2.415066 2.758260 3.949656 12 C 2.722818 2.124133 2.885205 3.055814 3.446162 13 H 3.408462 2.398642 3.521156 3.864232 4.176431 14 H 2.811299 2.410380 3.602334 3.391881 3.191449 15 H 2.770972 2.676892 1.102696 2.170699 3.858836 16 H 2.165776 1.100520 2.686222 2.762611 3.105207 6 7 8 9 10 6 H 0.000000 7 H 2.468757 0.000000 8 H 4.288626 4.995164 0.000000 9 C 3.444539 2.575810 3.675004 0.000000 10 H 4.132593 2.557327 4.396440 1.100371 0.000000 11 H 3.151089 2.575269 4.310653 1.099149 1.860719 12 C 3.927927 3.669289 2.569149 1.376294 2.150055 13 H 4.841259 4.329587 2.625681 2.144294 2.469685 14 H 4.089420 4.377036 2.518862 2.149643 3.093173 15 H 3.108890 1.853467 3.733976 2.373254 2.302641 16 H 3.847982 3.744789 1.856900 2.963208 3.312203 11 12 13 14 15 11 H 0.000000 12 C 2.151255 0.000000 13 H 3.099340 1.100901 0.000000 14 H 2.482245 1.100049 1.858843 0.000000 15 H 3.059370 2.886841 3.174807 3.801077 0.000000 16 H 3.831094 2.382933 2.309647 3.050810 2.110999 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 -1.268066 -0.678761 0.296043 2 6 0 -0.411779 -1.415856 -0.500141 3 6 0 -0.354139 1.415505 -0.518399 4 6 0 -1.248052 0.720796 0.275654 5 1 0 -1.849941 -1.191464 1.078701 6 1 0 -1.846107 1.271156 1.020401 7 1 0 -0.227143 2.498213 -0.382469 8 1 0 -0.303516 -2.496081 -0.328917 9 6 0 1.462799 0.669286 0.276260 10 1 0 1.999522 1.245303 -0.492473 11 1 0 1.296992 1.190512 1.229654 12 6 0 1.453728 -0.706079 0.226523 13 1 0 1.977235 -1.222237 -0.592931 14 1 0 1.339148 -1.290149 1.151640 15 1 0 -0.055484 1.037401 -1.510257 16 1 0 -0.137653 -1.071997 -1.508983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773296 3.8495825 2.4490179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1562048459 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111915636790 A.U. after 14 cycles Convg = 0.2760D-08 -V/T = 1.0052 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 0.000910090 0.002330561 0.000767595 2 6 -0.001542346 -0.000213735 -0.000122945 3 6 -0.000665942 -0.001709725 -0.002453448 4 6 0.000798805 -0.000486382 -0.000509833 5 1 -0.000753354 0.000878825 -0.000251360 6 1 0.000300177 -0.001043788 0.000817359 7 1 -0.000117142 0.000203104 -0.000113086 8 1 0.000560411 0.000155804 -0.000575697 9 6 -0.002038479 0.006013825 -0.001314582 10 1 0.000206338 0.000388035 0.001081941 11 1 -0.000003642 0.000310290 0.000404344 12 6 0.003539387 -0.005407627 0.001822487 13 1 -0.000116036 -0.000822644 -0.000157728 14 1 -0.000347248 -0.000372004 -0.001338443 15 1 -0.001054034 -0.000311245 0.000952845 16 1 0.000323015 0.000086707 0.000990552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006013825 RMS 0.001571465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006091144 RMS 0.000813845 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15417 0.00166 0.00625 0.00788 0.01019 Eigenvalues --- 0.01199 0.01320 0.01500 0.01682 0.02058 Eigenvalues --- 0.02222 0.02259 0.02927 0.02968 0.03169 Eigenvalues --- 0.03634 0.04072 0.04676 0.04793 0.05278 Eigenvalues --- 0.05765 0.06135 0.06851 0.07489 0.10326 Eigenvalues --- 0.11051 0.12876 0.15393 0.28221 0.30690 Eigenvalues --- 0.31034 0.31355 0.32459 0.32904 0.35933 Eigenvalues --- 0.37730 0.39677 0.40300 0.41297 0.44676 Eigenvalues --- 0.49864 0.56746 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 -0.56629 -0.46026 -0.22882 0.22771 0.22075 D24 R7 R1 D3 D46 1 0.21953 0.17313 0.16846 -0.15513 -0.13842 RFO step: Lambda0=2.214302831D-06 Lambda=-4.94542660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02367117 RMS(Int)= 0.00037276 Iteration 2 RMS(Cart)= 0.00039866 RMS(Int)= 0.00014147 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 -0.00037 0.00000 -0.00084 -0.00080 2.61116 R2 2.64533 -0.00256 0.00000 -0.00551 -0.00539 2.63994 R3 2.08213 -0.00015 0.00000 0.00019 0.00019 2.08232 R4 2.07692 -0.00007 0.00000 -0.00038 -0.00038 2.07654 R5 4.01403 -0.00051 0.00000 -0.00768 -0.00770 4.00633 R6 2.07968 0.00000 0.00000 0.00061 0.00071 2.08039 R7 2.61317 -0.00134 0.00000 -0.00213 -0.00205 2.61112 R8 2.07600 0.00020 0.00000 0.00066 0.00066 2.07666 R9 4.00407 0.00088 0.00000 0.00286 0.00289 4.00696 R10 2.08379 -0.00087 0.00000 -0.00367 -0.00364 2.08015 R11 2.08317 -0.00043 0.00000 -0.00093 -0.00093 2.08225 R12 2.07940 0.00034 0.00000 -0.00024 -0.00024 2.07916 R13 2.07709 0.00025 0.00000 0.00076 0.00076 2.07785 R14 2.60082 0.00609 0.00000 0.01314 0.01319 2.61401 R15 4.48480 -0.00013 0.00000 -0.00370 -0.00369 4.48110 R16 5.59965 0.00055 0.00000 -0.07223 -0.07264 5.52701 R17 2.08040 0.00003 0.00000 -0.00130 -0.00130 2.07910 R18 2.07879 -0.00018 0.00000 -0.00090 -0.00090 2.07789 R19 4.50309 -0.00053 0.00000 -0.02602 -0.02575 4.47734 A1 2.11288 0.00085 0.00000 0.00237 0.00227 2.11515 A2 2.08082 0.00070 0.00000 0.00785 0.00791 2.08872 A3 2.07502 -0.00147 0.00000 -0.00906 -0.00905 2.06597 A4 2.08912 0.00052 0.00000 0.00495 0.00503 2.09415 A5 1.74044 0.00056 0.00000 -0.00464 -0.00495 1.73549 A6 2.11266 -0.00051 0.00000 0.00240 0.00249 2.11515 A7 1.76055 -0.00063 0.00000 0.01122 0.01134 1.77188 A8 2.01017 0.00000 0.00000 -0.00596 -0.00612 2.00405 A9 2.09302 0.00005 0.00000 0.00062 0.00066 2.09368 A10 1.73355 0.00021 0.00000 -0.00118 -0.00129 1.73226 A11 2.11686 0.00030 0.00000 -0.00047 -0.00039 2.11646 A12 1.77375 -0.00026 0.00000 -0.00190 -0.00183 1.77191 A13 2.00196 -0.00023 0.00000 0.00206 0.00194 2.00390 A14 2.11751 0.00024 0.00000 -0.00275 -0.00282 2.11469 A15 2.07322 -0.00102 0.00000 -0.00660 -0.00658 2.06665 A16 2.08040 0.00081 0.00000 0.00810 0.00811 2.08851 A17 1.54269 0.00065 0.00000 0.02820 0.02829 1.57098 A18 1.59975 0.00010 0.00000 -0.01230 -0.01200 1.58775 A19 1.91000 -0.00047 0.00000 0.00667 0.00611 1.91611 A20 1.06770 -0.00043 0.00000 0.00561 0.00581 1.07351 A21 2.01675 -0.00024 0.00000 -0.00424 -0.00424 2.01251 A22 2.09565 0.00010 0.00000 -0.00118 -0.00136 2.09429 A23 1.27129 0.00059 0.00000 0.01762 0.01786 1.28916 A24 1.72153 0.00033 0.00000 -0.01082 -0.01092 1.71061 A25 2.09930 0.00003 0.00000 -0.00364 -0.00370 2.09560 A26 2.07475 -0.00015 0.00000 -0.01508 -0.01493 2.05981 A27 2.37426 -0.00003 0.00000 0.01912 0.01911 2.39337 A28 1.69470 -0.00009 0.00000 0.01958 0.01925 1.71394 A29 0.78427 -0.00014 0.00000 0.00203 0.00231 0.78658 A30 1.93058 -0.00144 0.00000 -0.00982 -0.01008 1.92050 A31 1.57712 0.00020 0.00000 -0.00322 -0.00317 1.57395 A32 1.58960 0.00011 0.00000 -0.00711 -0.00688 1.58272 A33 2.08553 0.00073 0.00000 0.00801 0.00806 2.09358 A34 2.09542 0.00028 0.00000 0.00064 0.00042 2.09584 A35 2.01150 -0.00052 0.00000 0.00040 0.00035 2.01185 A36 1.26973 0.00035 0.00000 0.01235 0.01274 1.28247 A37 2.05037 0.00017 0.00000 0.00255 0.00221 2.05257 A38 1.33446 0.00044 0.00000 0.02542 0.02536 1.35982 D1 2.93257 0.00060 0.00000 0.01695 0.01683 2.94941 D2 1.03817 0.00080 0.00000 0.00459 0.00450 1.04266 D3 -0.62454 0.00062 0.00000 0.01943 0.01933 -0.60521 D4 -0.02503 0.00024 0.00000 0.01058 0.01051 -0.01453 D5 -1.91944 0.00044 0.00000 -0.00178 -0.00183 -1.92127 D6 2.70103 0.00026 0.00000 0.01306 0.01301 2.71404 D7 -0.02414 0.00025 0.00000 0.02095 0.02097 -0.00317 D8 -2.99813 -0.00001 0.00000 0.02875 0.02877 -2.96936 D9 2.93406 0.00083 0.00000 0.02904 0.02895 2.96301 D10 -0.03993 0.00057 0.00000 0.03684 0.03675 -0.00317 D11 -0.84966 0.00047 0.00000 -0.04216 -0.04205 -0.89171 D12 -2.97713 -0.00007 0.00000 -0.04712 -0.04707 -3.02420 D13 1.29433 0.00045 0.00000 -0.04733 -0.04727 1.24706 D14 -2.99652 -0.00007 0.00000 -0.04957 -0.04948 -3.04600 D15 1.15920 -0.00061 0.00000 -0.05452 -0.05449 1.10470 D16 -0.85253 -0.00009 0.00000 -0.05474 -0.05470 -0.90722 D17 1.32205 -0.00069 0.00000 -0.01276 -0.01289 1.30916 D18 -2.21740 -0.00055 0.00000 -0.00803 -0.00812 -2.22552 D19 -2.94339 -0.00031 0.00000 -0.00587 -0.00580 -2.94919 D20 0.02993 -0.00022 0.00000 -0.01508 -0.01510 0.01483 D21 -1.03610 -0.00046 0.00000 -0.00874 -0.00864 -1.04474 D22 1.93722 -0.00038 0.00000 -0.01795 -0.01793 1.91928 D23 0.61600 -0.00060 0.00000 -0.01250 -0.01247 0.60353 D24 -2.69387 -0.00051 0.00000 -0.02171 -0.02177 -2.71564 D25 3.07199 0.00000 0.00000 -0.02265 -0.02256 3.04943 D26 -1.19496 -0.00024 0.00000 -0.02616 -0.02622 -1.22118 D27 0.95240 -0.00028 0.00000 -0.03378 -0.03395 0.91845 D28 1.31315 -0.00007 0.00000 0.00648 0.00635 1.31950 D29 -1.05819 0.00004 0.00000 -0.02304 -0.02292 -1.08111 D30 0.95804 -0.00020 0.00000 -0.02655 -0.02657 0.93147 D31 3.10541 -0.00024 0.00000 -0.03417 -0.03431 3.07110 D32 -2.81703 -0.00003 0.00000 0.00609 0.00600 -2.81103 D33 -0.06339 0.00019 0.00000 0.04763 0.04765 -0.01574 D34 1.72974 -0.00014 0.00000 0.04116 0.04102 1.77076 D35 -1.87748 0.00090 0.00000 0.06311 0.06305 -1.81443 D36 -1.80488 -0.00036 0.00000 0.00880 0.00895 -1.79594 D37 -0.01175 -0.00069 0.00000 0.00232 0.00231 -0.00944 D38 2.66421 0.00035 0.00000 0.02427 0.02435 2.68856 D39 1.75139 0.00002 0.00000 0.03482 0.03480 1.78619 D40 -2.73866 -0.00032 0.00000 0.02835 0.02816 -2.71050 D41 -0.06270 0.00072 0.00000 0.05030 0.05020 -0.01250 D42 -0.50899 0.00027 0.00000 0.04030 0.04043 -0.46856 D43 1.28414 -0.00006 0.00000 0.03383 0.03380 1.31793 D44 -2.32309 0.00098 0.00000 0.05577 0.05583 -2.26726 D45 -1.72088 0.00059 0.00000 0.01710 0.01711 -1.70377 D46 3.10780 0.00012 0.00000 -0.02307 -0.02294 3.08486 D47 -0.70044 0.00017 0.00000 -0.02242 -0.02255 -0.72299 D48 -2.21688 0.00055 0.00000 0.02261 0.02264 -2.19424 Item Value Threshold Converged? Maximum Force 0.006091 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.098661 0.001800 NO RMS Displacement 0.023666 0.001200 NO Predicted change in Energy=-2.600914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061293 0.044252 -0.159733 2 6 0 0.285030 -0.255007 -0.075271 3 6 0 -0.630279 2.418056 0.034764 4 6 0 -1.513511 1.364986 -0.107227 5 1 0 -1.805112 -0.766612 -0.101023 6 1 0 -2.596436 1.544938 -0.012229 7 1 0 -1.008835 3.425892 0.255195 8 1 0 0.608598 -1.295931 0.063539 9 6 0 0.246475 1.879981 1.888907 10 1 0 0.953357 2.718202 1.798138 11 1 0 -0.689057 2.109373 2.419165 12 6 0 0.707303 0.577128 1.828377 13 1 0 1.779572 0.380023 1.680543 14 1 0 0.145185 -0.229735 2.320370 15 1 0 0.370172 2.390337 -0.423515 16 1 0 1.045572 0.411236 -0.510782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381765 0.000000 3 C 2.420443 2.827572 0.000000 4 C 1.396995 2.420774 1.381744 0.000000 5 H 1.101914 2.151998 3.397172 2.151459 0.000000 6 H 2.151855 3.398032 2.151817 1.101878 2.444860 7 H 3.407404 3.915650 1.098922 2.152529 4.282293 8 H 2.152783 1.098857 3.915270 3.407783 2.476541 9 C 3.045830 2.901320 2.120393 2.710594 3.895290 10 H 3.878412 3.577192 2.389033 3.398095 4.833207 11 H 3.324755 3.572304 2.405017 2.759800 3.983493 12 C 2.713755 2.120056 2.897445 3.049475 3.440995 13 H 3.401451 2.391611 3.559431 3.874361 4.163977 14 H 2.771564 2.399853 3.582755 3.344792 3.155161 15 H 2.760939 2.669526 1.100768 2.167866 3.847361 16 H 2.167208 1.100896 2.670847 2.760688 3.111531 6 7 8 9 10 6 H 0.000000 7 H 2.475880 0.000000 8 H 4.283517 4.994840 0.000000 9 C 3.436381 2.575783 3.680967 0.000000 10 H 4.153915 2.594552 4.386452 1.100243 0.000000 11 H 3.141395 2.553086 4.339237 1.099551 1.858459 12 C 3.903739 3.679061 2.575411 1.383276 2.155379 13 H 4.834455 4.368541 2.606665 2.154920 2.482649 14 H 4.013349 4.354345 2.538664 2.155765 3.101000 15 H 3.112012 1.853289 3.725941 2.371299 2.320203 16 H 3.846824 3.727661 1.853431 2.924769 3.265227 11 12 13 14 15 11 H 0.000000 12 C 2.155603 0.000000 13 H 3.103280 1.100212 0.000000 14 H 2.485386 1.099573 1.858064 0.000000 15 H 3.046594 2.910739 3.233393 3.800566 0.000000 16 H 3.804891 2.369305 2.311197 3.039236 2.092993 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 -1.254494 -0.698343 0.289073 2 6 0 -0.384233 -1.415557 -0.509378 3 6 0 -0.384077 1.412009 -0.515499 4 6 0 -1.255783 0.698645 0.284787 5 1 0 -1.841737 -1.220129 1.061794 6 1 0 -1.846203 1.224707 1.052118 7 1 0 -0.272515 2.496194 -0.375051 8 1 0 -0.270394 -2.498631 -0.362834 9 6 0 1.454674 0.693250 0.258093 10 1 0 1.999564 1.251604 -0.517711 11 1 0 1.291663 1.235632 1.200570 12 6 0 1.458910 -0.689969 0.246256 13 1 0 1.999982 -1.230902 -0.544377 14 1 0 1.311028 -1.249603 1.181137 15 1 0 -0.087742 1.041949 -1.508943 16 1 0 -0.093631 -1.051035 -1.506699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776805 3.8560561 2.4538234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1963859396 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111661034339 A.U. after 13 cycles Convg = 0.9643D-08 -V/T = 1.0052 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 0.000125894 -0.000685816 -0.000121771 2 6 -0.000066682 -0.000038092 -0.000116766 3 6 -0.000227136 0.000194514 0.000081724 4 6 -0.000195154 0.000581689 -0.000102626 5 1 0.000063871 -0.000023829 0.000047821 6 1 0.000028141 0.000008850 0.000106241 7 1 0.000071995 0.000037562 -0.000126752 8 1 0.000073388 0.000010521 -0.000099199 9 6 0.000346940 -0.000693180 -0.000283563 10 1 -0.000034228 -0.000027439 -0.000009710 11 1 0.000080950 -0.000049484 0.000096898 12 6 -0.000176241 0.000684038 0.000201920 13 1 0.000030194 0.000017782 0.000136466 14 1 -0.000105177 0.000060489 -0.000036097 15 1 -0.000028305 0.000042557 0.000119866 16 1 0.000011549 -0.000120164 0.000105547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693180 RMS 0.000222707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000683108 RMS 0.000108506 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15412 0.00132 0.00696 0.00942 0.01010 Eigenvalues --- 0.01177 0.01315 0.01512 0.01698 0.02050 Eigenvalues --- 0.02244 0.02285 0.02900 0.02975 0.03151 Eigenvalues --- 0.03625 0.04063 0.04681 0.04804 0.05295 Eigenvalues --- 0.05791 0.06143 0.06831 0.07496 0.10446 Eigenvalues --- 0.10944 0.12824 0.15456 0.28292 0.30740 Eigenvalues --- 0.31037 0.31382 0.32500 0.33000 0.36205 Eigenvalues --- 0.37731 0.39711 0.40311 0.41372 0.44744 Eigenvalues --- 0.49955 0.57127 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 R14 1 -0.56835 -0.46138 0.22640 -0.22612 0.22146 D24 R7 R1 D3 D6 1 0.22005 0.17463 0.16702 -0.15471 -0.13695 RFO step: Lambda0=1.429752103D-06 Lambda=-2.44322058D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01112438 RMS(Int)= 0.00008337 Iteration 2 RMS(Cart)= 0.00009083 RMS(Int)= 0.00003289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 -0.00001 0.00000 0.00100 0.00101 2.61217 R2 2.63994 0.00068 0.00000 0.00260 0.00263 2.64256 R3 2.08232 -0.00002 0.00000 -0.00059 -0.00059 2.08173 R4 2.07654 0.00000 0.00000 0.00005 0.00005 2.07659 R5 4.00633 0.00021 0.00000 -0.00126 -0.00125 4.00508 R6 2.08039 -0.00008 0.00000 -0.00057 -0.00056 2.07984 R7 2.61112 0.00004 0.00000 0.00115 0.00117 2.61228 R8 2.07666 -0.00002 0.00000 -0.00022 -0.00022 2.07644 R9 4.00696 0.00012 0.00000 -0.00628 -0.00629 4.00067 R10 2.08015 -0.00002 0.00000 -0.00016 -0.00015 2.08000 R11 2.08225 -0.00002 0.00000 -0.00043 -0.00043 2.08182 R12 2.07916 -0.00004 0.00000 -0.00002 -0.00002 2.07914 R13 2.07785 -0.00003 0.00000 0.00034 0.00034 2.07819 R14 2.61401 -0.00063 0.00000 -0.00180 -0.00178 2.61223 R15 4.48110 -0.00004 0.00000 -0.00684 -0.00683 4.47427 R16 5.52701 -0.00006 0.00000 -0.02365 -0.02371 5.50330 R17 2.07910 0.00001 0.00000 0.00002 0.00002 2.07912 R18 2.07789 -0.00001 0.00000 0.00029 0.00029 2.07818 R19 4.47734 0.00005 0.00000 0.00205 0.00207 4.47941 A1 2.11515 -0.00005 0.00000 -0.00149 -0.00151 2.11364 A2 2.08872 -0.00005 0.00000 -0.00017 -0.00016 2.08856 A3 2.06597 0.00009 0.00000 0.00100 0.00100 2.06697 A4 2.09415 -0.00001 0.00000 0.00022 0.00024 2.09439 A5 1.73549 -0.00008 0.00000 -0.00307 -0.00313 1.73236 A6 2.11515 0.00007 0.00000 0.00092 0.00096 2.11612 A7 1.77188 0.00013 0.00000 0.00393 0.00398 1.77587 A8 2.00405 -0.00005 0.00000 -0.00213 -0.00219 2.00186 A9 2.09368 0.00004 0.00000 0.00193 0.00192 2.09560 A10 1.73226 -0.00007 0.00000 0.00318 0.00314 1.73540 A11 2.11646 0.00001 0.00000 -0.00271 -0.00270 2.11376 A12 1.77191 0.00012 0.00000 0.00440 0.00441 1.77632 A13 2.00390 -0.00003 0.00000 -0.00216 -0.00218 2.00172 A14 2.11469 -0.00002 0.00000 -0.00088 -0.00089 2.11380 A15 2.06665 0.00003 0.00000 -0.00042 -0.00043 2.06622 A16 2.08851 -0.00002 0.00000 0.00057 0.00056 2.08907 A17 1.57098 -0.00004 0.00000 0.00380 0.00384 1.57482 A18 1.58775 -0.00004 0.00000 -0.00195 -0.00186 1.58588 A19 1.91611 0.00016 0.00000 0.00411 0.00398 1.92010 A20 1.07351 0.00014 0.00000 0.00341 0.00345 1.07696 A21 2.01251 0.00001 0.00000 -0.00123 -0.00121 2.01129 A22 2.09429 -0.00002 0.00000 -0.00002 -0.00001 2.09429 A23 1.28916 -0.00004 0.00000 -0.00272 -0.00268 1.28648 A24 1.71061 0.00001 0.00000 -0.01328 -0.01330 1.69731 A25 2.09560 -0.00002 0.00000 -0.00140 -0.00144 2.09416 A26 2.05981 -0.00004 0.00000 -0.00290 -0.00288 2.05693 A27 2.39337 0.00003 0.00000 0.01423 0.01425 2.40762 A28 1.71394 0.00014 0.00000 0.01057 0.01051 1.72446 A29 0.78658 0.00014 0.00000 0.00162 0.00167 0.78825 A30 1.92050 0.00013 0.00000 -0.00310 -0.00320 1.91730 A31 1.57395 -0.00001 0.00000 0.00123 0.00125 1.57520 A32 1.58272 -0.00003 0.00000 0.00447 0.00454 1.58726 A33 2.09358 -0.00004 0.00000 0.00081 0.00085 2.09444 A34 2.09584 -0.00005 0.00000 -0.00248 -0.00251 2.09332 A35 2.01185 0.00006 0.00000 0.00076 0.00075 2.01260 A36 1.28247 -0.00001 0.00000 0.00989 0.00993 1.29240 A37 2.05257 -0.00005 0.00000 0.00681 0.00674 2.05931 A38 1.35982 0.00001 0.00000 0.00685 0.00681 1.36663 D1 2.94941 -0.00001 0.00000 0.00457 0.00455 2.95396 D2 1.04266 -0.00011 0.00000 0.00176 0.00172 1.04438 D3 -0.60521 -0.00001 0.00000 0.00128 0.00127 -0.60394 D4 -0.01453 0.00004 0.00000 0.00883 0.00882 -0.00571 D5 -1.92127 -0.00005 0.00000 0.00602 0.00598 -1.91529 D6 2.71404 0.00004 0.00000 0.00554 0.00554 2.71958 D7 -0.00317 0.00000 0.00000 0.00448 0.00447 0.00130 D8 -2.96936 0.00007 0.00000 0.00926 0.00926 -2.96010 D9 2.96301 -0.00006 0.00000 0.00017 0.00015 2.96316 D10 -0.00317 0.00000 0.00000 0.00494 0.00493 0.00176 D11 -0.89171 -0.00004 0.00000 -0.02274 -0.02270 -0.91441 D12 -3.02420 -0.00003 0.00000 -0.02344 -0.02342 -3.04762 D13 1.24706 -0.00008 0.00000 -0.02426 -0.02424 1.22282 D14 -3.04600 -0.00005 0.00000 -0.02321 -0.02317 -3.06917 D15 1.10470 -0.00003 0.00000 -0.02391 -0.02389 1.08081 D16 -0.90722 -0.00008 0.00000 -0.02472 -0.02472 -0.93194 D17 1.30916 0.00001 0.00000 -0.00026 -0.00026 1.30890 D18 -2.22552 0.00002 0.00000 -0.00291 -0.00289 -2.22842 D19 -2.94919 -0.00001 0.00000 -0.00687 -0.00686 -2.95604 D20 0.01483 -0.00007 0.00000 -0.01180 -0.01180 0.00303 D21 -1.04474 0.00010 0.00000 0.00130 0.00133 -1.04341 D22 1.91928 0.00004 0.00000 -0.00363 -0.00362 1.91566 D23 0.60353 -0.00003 0.00000 0.00194 0.00194 0.60547 D24 -2.71564 -0.00009 0.00000 -0.00299 -0.00301 -2.71865 D25 3.04943 -0.00001 0.00000 -0.01766 -0.01766 3.03177 D26 -1.22118 -0.00001 0.00000 -0.01883 -0.01882 -1.24000 D27 0.91845 -0.00001 0.00000 -0.02018 -0.02022 0.89823 D28 1.31950 -0.00004 0.00000 -0.00011 -0.00013 1.31937 D29 -1.08111 0.00004 0.00000 -0.01302 -0.01301 -1.09412 D30 0.93147 0.00005 0.00000 -0.01419 -0.01417 0.91730 D31 3.07110 0.00004 0.00000 -0.01554 -0.01557 3.05553 D32 -2.81103 0.00002 0.00000 0.00452 0.00452 -2.80651 D33 -0.01574 0.00002 0.00000 0.02530 0.02531 0.00957 D34 1.77076 0.00007 0.00000 0.02518 0.02516 1.79592 D35 -1.81443 0.00000 0.00000 0.02303 0.02302 -1.79141 D36 -1.79594 -0.00002 0.00000 0.01780 0.01782 -1.77811 D37 -0.00944 0.00003 0.00000 0.01768 0.01768 0.00824 D38 2.68856 -0.00004 0.00000 0.01553 0.01554 2.70410 D39 1.78619 0.00006 0.00000 0.02493 0.02493 1.81112 D40 -2.71050 0.00011 0.00000 0.02481 0.02478 -2.68571 D41 -0.01250 0.00004 0.00000 0.02266 0.02265 0.01014 D42 -0.46856 0.00001 0.00000 0.02057 0.02060 -0.44797 D43 1.31793 0.00006 0.00000 0.02045 0.02045 1.33838 D44 -2.26726 -0.00001 0.00000 0.01829 0.01831 -2.24894 D45 -1.70377 -0.00004 0.00000 0.00502 0.00501 -1.69876 D46 3.08486 -0.00001 0.00000 -0.00736 -0.00733 3.07753 D47 -0.72299 0.00008 0.00000 -0.01281 -0.01290 -0.73589 D48 -2.19424 0.00002 0.00000 0.00641 0.00641 -2.18783 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.049767 0.001800 NO RMS Displacement 0.011125 0.001200 NO Predicted change in Energy=-1.165859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058071 0.041944 -0.162564 2 6 0 0.290301 -0.250418 -0.077879 3 6 0 -0.635412 2.417914 0.037951 4 6 0 -1.516051 1.361930 -0.104504 5 1 0 -1.797319 -0.772691 -0.104187 6 1 0 -2.598830 1.536526 -0.000875 7 1 0 -1.014970 3.425687 0.256368 8 1 0 0.619841 -1.290596 0.052422 9 6 0 0.253576 1.881771 1.883002 10 1 0 0.969955 2.710918 1.783855 11 1 0 -0.674558 2.125678 2.420113 12 6 0 0.698670 0.574073 1.831385 13 1 0 1.770199 0.362460 1.698955 14 1 0 0.118849 -0.222712 2.319582 15 1 0 0.362277 2.392990 -0.426276 16 1 0 1.048282 0.421647 -0.508131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382301 0.000000 3 C 2.421587 2.826723 0.000000 4 C 1.398384 2.421422 1.382361 0.000000 5 H 1.101601 2.152120 3.398558 2.153072 0.000000 6 H 2.152639 3.397967 2.152525 1.101651 2.446544 7 H 3.409851 3.915253 1.098807 2.154160 4.285843 8 H 2.153432 1.098883 3.915216 3.409186 2.476977 9 C 3.047905 2.897005 2.117064 2.711457 3.898880 10 H 3.876191 3.563354 2.389819 3.400867 4.833016 11 H 3.340546 3.580049 2.400339 2.768594 4.004151 12 C 2.710190 2.119396 2.897573 3.045221 3.433682 13 H 3.401044 2.392250 3.573624 3.879542 4.155368 14 H 2.759753 2.403744 3.570386 3.325685 3.138286 15 H 2.759411 2.667240 1.100687 2.166734 3.845664 16 H 2.168022 1.100602 2.667980 2.760951 3.112405 6 7 8 9 10 6 H 0.000000 7 H 2.478653 0.000000 8 H 4.284309 4.995751 0.000000 9 C 3.435755 2.576592 3.680908 0.000000 10 H 4.159410 2.604620 4.374077 1.100233 0.000000 11 H 3.148192 2.547096 4.353430 1.099733 1.857890 12 C 3.893199 3.680889 2.578355 1.382334 2.154521 13 H 4.832833 4.384243 2.601344 2.154605 2.482509 14 H 3.983117 4.342029 2.555657 2.153509 3.101220 15 H 3.111696 1.851831 3.723479 2.367684 2.314094 16 H 3.847297 3.723671 1.851907 2.912222 3.240385 11 12 13 14 15 11 H 0.000000 12 C 2.154027 0.000000 13 H 3.099329 1.100224 0.000000 14 H 2.480833 1.099724 1.858645 0.000000 15 H 3.041121 2.918673 3.259126 3.800117 0.000000 16 H 3.800857 2.370400 2.322907 3.045490 2.088898 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 -1.259775 -0.692142 0.285948 2 6 0 -0.391723 -1.410477 -0.514825 3 6 0 -0.374400 1.416190 -0.511001 4 6 0 -1.250668 0.706210 0.288377 5 1 0 -1.849002 -1.214087 1.056604 6 1 0 -1.831975 1.232391 1.062231 7 1 0 -0.257183 2.499860 -0.372088 8 1 0 -0.288106 -2.495793 -0.377358 9 6 0 1.460390 0.682276 0.248523 10 1 0 2.007533 1.224016 -0.537394 11 1 0 1.313776 1.238117 1.186049 12 6 0 1.450239 -0.700000 0.256044 13 1 0 1.995684 -1.258398 -0.519311 14 1 0 1.285949 -1.242529 1.198416 15 1 0 -0.086178 1.046483 -1.506871 16 1 0 -0.094871 -1.042396 -1.508666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775556 3.8589315 2.4557894 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2090215384 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111662068243 A.U. after 12 cycles Convg = 0.2710D-08 -V/T = 1.0052 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 0.000098707 0.001161919 0.000292492 2 6 -0.000331744 -0.000021481 0.000087952 3 6 -0.000194029 -0.000374325 -0.000278230 4 6 0.000564893 -0.000877775 0.000298050 5 1 -0.000070373 -0.000032893 -0.000119057 6 1 -0.000049628 0.000054781 -0.000160003 7 1 -0.000089250 -0.000060508 0.000196061 8 1 -0.000036825 0.000007732 0.000132624 9 6 -0.000421058 0.001072603 0.000006641 10 1 0.000077641 0.000027062 0.000097622 11 1 -0.000063703 0.000015835 -0.000083731 12 6 0.000194169 -0.000999700 -0.000279861 13 1 -0.000062009 -0.000080154 -0.000171119 14 1 0.000141991 -0.000060701 0.000042151 15 1 0.000156877 0.000106757 -0.000056061 16 1 0.000084342 0.000060848 -0.000005530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161919 RMS 0.000344709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000992462 RMS 0.000162012 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15467 0.00019 0.00709 0.00978 0.01022 Eigenvalues --- 0.01210 0.01312 0.01519 0.01719 0.02067 Eigenvalues --- 0.02247 0.02301 0.02889 0.02973 0.03151 Eigenvalues --- 0.03651 0.04044 0.04686 0.04812 0.05320 Eigenvalues --- 0.05794 0.06165 0.06853 0.07488 0.10459 Eigenvalues --- 0.10950 0.12769 0.15525 0.28384 0.30760 Eigenvalues --- 0.31046 0.31420 0.32524 0.33017 0.36338 Eigenvalues --- 0.37731 0.39724 0.40317 0.41409 0.44782 Eigenvalues --- 0.50147 0.57248 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 D24 1 -0.56962 -0.46071 0.22632 -0.22414 0.22196 R14 R7 R1 D3 D46 1 0.22153 0.17467 0.16558 -0.15305 -0.14060 RFO step: Lambda0=2.150189315D-06 Lambda=-3.04238546D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02100354 RMS(Int)= 0.00029651 Iteration 2 RMS(Cart)= 0.00031079 RMS(Int)= 0.00013828 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 -0.00026 0.00000 -0.00370 -0.00366 2.60851 R2 2.64256 -0.00099 0.00000 -0.00651 -0.00642 2.63614 R3 2.08173 0.00007 0.00000 0.00107 0.00107 2.08280 R4 2.07659 0.00000 0.00000 -0.00034 -0.00034 2.07625 R5 4.00508 -0.00037 0.00000 -0.01056 -0.01051 3.99457 R6 2.07984 0.00012 0.00000 0.00123 0.00134 2.08117 R7 2.61228 -0.00028 0.00000 -0.00447 -0.00442 2.60786 R8 2.07644 0.00001 0.00000 0.00054 0.00054 2.07698 R9 4.00067 -0.00014 0.00000 0.01930 0.01926 4.01993 R10 2.08000 0.00011 0.00000 0.00209 0.00233 2.08232 R11 2.08182 0.00004 0.00000 0.00136 0.00136 2.08318 R12 2.07914 0.00006 0.00000 -0.00024 -0.00024 2.07890 R13 2.07819 0.00002 0.00000 -0.00049 -0.00049 2.07770 R14 2.61223 0.00091 0.00000 0.00316 0.00319 2.61543 R15 4.47427 0.00001 0.00000 0.00366 0.00360 4.47787 R16 5.50330 0.00010 0.00000 -0.05264 -0.05291 5.45039 R17 2.07912 -0.00002 0.00000 0.00008 0.00008 2.07920 R18 2.07818 -0.00001 0.00000 -0.00031 -0.00031 2.07787 R19 4.47941 -0.00011 0.00000 -0.01673 -0.01664 4.46277 A1 2.11364 0.00018 0.00000 0.00064 0.00064 2.11427 A2 2.08856 -0.00005 0.00000 0.00009 0.00007 2.08863 A3 2.06697 -0.00011 0.00000 0.00127 0.00122 2.06819 A4 2.09439 0.00007 0.00000 0.00270 0.00269 2.09708 A5 1.73236 0.00003 0.00000 -0.00339 -0.00358 1.72878 A6 2.11612 -0.00009 0.00000 -0.00131 -0.00116 2.11496 A7 1.77587 -0.00016 0.00000 -0.00492 -0.00476 1.77111 A8 2.00186 0.00003 0.00000 0.00355 0.00333 2.00519 A9 2.09560 0.00000 0.00000 -0.00550 -0.00553 2.09007 A10 1.73540 0.00000 0.00000 0.00189 0.00173 1.73713 A11 2.11376 0.00014 0.00000 0.01029 0.01039 2.12416 A12 1.77632 -0.00013 0.00000 -0.01068 -0.01059 1.76573 A13 2.00172 -0.00011 0.00000 0.00212 0.00192 2.00364 A14 2.11380 0.00012 0.00000 0.00524 0.00523 2.11904 A15 2.06622 -0.00002 0.00000 0.00223 0.00218 2.06840 A16 2.08907 -0.00007 0.00000 -0.00502 -0.00509 2.08398 A17 1.57482 0.00012 0.00000 0.01019 0.01024 1.58506 A18 1.58588 0.00003 0.00000 -0.01662 -0.01621 1.56967 A19 1.92010 -0.00019 0.00000 -0.00008 -0.00057 1.91952 A20 1.07696 -0.00013 0.00000 0.00531 0.00547 1.08242 A21 2.01129 -0.00001 0.00000 0.00312 0.00319 2.01448 A22 2.09429 0.00004 0.00000 -0.00202 -0.00203 2.09225 A23 1.28648 0.00002 0.00000 -0.01015 -0.00977 1.27671 A24 1.69731 0.00004 0.00000 -0.02725 -0.02728 1.67003 A25 2.09416 -0.00001 0.00000 0.00188 0.00182 2.09598 A26 2.05693 0.00003 0.00000 -0.02191 -0.02200 2.03493 A27 2.40762 -0.00004 0.00000 0.01598 0.01582 2.42343 A28 1.72446 -0.00008 0.00000 0.02200 0.02179 1.74625 A29 0.78825 -0.00005 0.00000 0.01051 0.01073 0.79898 A30 1.91730 -0.00017 0.00000 -0.00122 -0.00152 1.91578 A31 1.57520 0.00001 0.00000 -0.01495 -0.01494 1.56026 A32 1.58726 0.00004 0.00000 0.01396 0.01417 1.60144 A33 2.09444 0.00010 0.00000 0.00275 0.00280 2.09723 A34 2.09332 0.00004 0.00000 0.00055 0.00049 2.09381 A35 2.01260 -0.00010 0.00000 -0.00257 -0.00253 2.01007 A36 1.29240 0.00000 0.00000 -0.00076 -0.00053 1.29188 A37 2.05931 0.00008 0.00000 0.01966 0.01962 2.07893 A38 1.36663 -0.00004 0.00000 0.01920 0.01910 1.38573 D1 2.95396 0.00000 0.00000 -0.00343 -0.00352 2.95044 D2 1.04438 0.00015 0.00000 0.00380 0.00365 1.04803 D3 -0.60394 0.00005 0.00000 0.01125 0.01116 -0.59278 D4 -0.00571 -0.00010 0.00000 -0.01643 -0.01647 -0.02218 D5 -1.91529 0.00005 0.00000 -0.00920 -0.00930 -1.92459 D6 2.71958 -0.00005 0.00000 -0.00176 -0.00179 2.71779 D7 0.00130 0.00003 0.00000 0.01123 0.01118 0.01247 D8 -2.96010 -0.00009 0.00000 -0.00373 -0.00374 -2.96384 D9 2.96316 0.00013 0.00000 0.02396 0.02386 2.98702 D10 0.00176 0.00001 0.00000 0.00900 0.00894 0.01070 D11 -0.91441 0.00010 0.00000 -0.03830 -0.03821 -0.95262 D12 -3.04762 0.00002 0.00000 -0.03459 -0.03458 -3.08220 D13 1.22282 0.00012 0.00000 -0.03189 -0.03179 1.19103 D14 -3.06917 0.00006 0.00000 -0.03835 -0.03827 -3.10744 D15 1.08081 -0.00001 0.00000 -0.03464 -0.03464 1.04617 D16 -0.93194 0.00009 0.00000 -0.03194 -0.03185 -0.96380 D17 1.30890 -0.00011 0.00000 -0.00281 -0.00283 1.30607 D18 -2.22842 -0.00005 0.00000 0.01102 0.01106 -2.21736 D19 -2.95604 0.00003 0.00000 0.01859 0.01869 -2.93735 D20 0.00303 0.00015 0.00000 0.03450 0.03450 0.03752 D21 -1.04341 -0.00012 0.00000 0.00476 0.00490 -1.03850 D22 1.91566 0.00000 0.00000 0.02067 0.02071 1.93637 D23 0.60547 -0.00004 0.00000 -0.00105 -0.00105 0.60442 D24 -2.71865 0.00009 0.00000 0.01486 0.01475 -2.70389 D25 3.03177 -0.00004 0.00000 -0.04182 -0.04182 2.98995 D26 -1.24000 -0.00005 0.00000 -0.03870 -0.03873 -1.27873 D27 0.89823 -0.00010 0.00000 -0.04401 -0.04394 0.85430 D28 1.31937 -0.00003 0.00000 -0.00489 -0.00503 1.31435 D29 -1.09412 -0.00008 0.00000 -0.05067 -0.05068 -1.14480 D30 0.91730 -0.00009 0.00000 -0.04754 -0.04758 0.86972 D31 3.05553 -0.00014 0.00000 -0.05285 -0.05279 3.00274 D32 -2.80651 -0.00007 0.00000 -0.01374 -0.01388 -2.82039 D33 0.00957 0.00002 0.00000 0.04761 0.04749 0.05706 D34 1.79592 -0.00004 0.00000 0.02937 0.02909 1.82501 D35 -1.79141 0.00006 0.00000 0.03057 0.03038 -1.76102 D36 -1.77811 -0.00003 0.00000 0.03586 0.03600 -1.74211 D37 0.00824 -0.00008 0.00000 0.01762 0.01761 0.02585 D38 2.70410 0.00001 0.00000 0.01882 0.01890 2.72300 D39 1.81112 -0.00008 0.00000 0.02753 0.02759 1.83871 D40 -2.68571 -0.00013 0.00000 0.00929 0.00920 -2.67652 D41 0.01014 -0.00004 0.00000 0.01049 0.01049 0.02063 D42 -0.44797 -0.00005 0.00000 0.03633 0.03670 -0.41127 D43 1.33838 -0.00010 0.00000 0.01809 0.01830 1.35668 D44 -2.24894 -0.00001 0.00000 0.01929 0.01959 -2.22935 D45 -1.69876 0.00012 0.00000 0.01392 0.01386 -1.68490 D46 3.07753 0.00002 0.00000 -0.01355 -0.01337 3.06415 D47 -0.73589 0.00001 0.00000 -0.03405 -0.03421 -0.77011 D48 -2.18783 -0.00003 0.00000 0.01217 0.01210 -2.17573 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.076321 0.001800 NO RMS Displacement 0.020993 0.001200 NO Predicted change in Energy=-1.496604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051457 0.039735 -0.163329 2 6 0 0.296495 -0.244696 -0.076578 3 6 0 -0.649806 2.417991 0.035938 4 6 0 -1.517059 1.353222 -0.100437 5 1 0 -1.785931 -0.781063 -0.123113 6 1 0 -2.601893 1.522816 -0.002457 7 1 0 -1.044268 3.415521 0.275394 8 1 0 0.634438 -1.282080 0.052957 9 6 0 0.273129 1.886889 1.877496 10 1 0 1.010343 2.694817 1.759162 11 1 0 -0.645540 2.161314 2.415621 12 6 0 0.685060 0.566226 1.836462 13 1 0 1.750695 0.323177 1.710231 14 1 0 0.082640 -0.212463 2.326124 15 1 0 0.348213 2.415506 -0.431156 16 1 0 1.051681 0.440205 -0.493097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380363 0.000000 3 C 2.420152 2.828083 0.000000 4 C 1.394988 2.417207 1.380022 0.000000 5 H 1.102170 2.150896 3.398533 2.151274 0.000000 6 H 2.151572 3.395621 2.147896 1.102373 2.447082 7 H 3.404183 3.913914 1.099093 2.148920 4.280209 8 H 2.153188 1.098704 3.916644 3.405479 2.477944 9 C 3.054746 2.891818 2.127255 2.720623 3.919201 10 H 3.872525 3.538398 2.408781 3.412586 4.841885 11 H 3.364053 3.589899 2.393490 2.782644 4.050092 12 C 2.700343 2.113836 2.907368 3.036490 3.429420 13 H 3.382694 2.372734 3.599154 3.875271 4.133790 14 H 2.747208 2.412416 3.563807 3.301303 3.132671 15 H 2.770397 2.684228 1.101918 2.171880 3.855842 16 H 2.166175 1.101310 2.662062 2.754307 3.111338 6 7 8 9 10 6 H 0.000000 7 H 2.466927 0.000000 8 H 4.283031 4.993495 0.000000 9 C 3.454348 2.576622 3.674487 0.000000 10 H 4.186303 2.634845 4.343749 1.100107 0.000000 11 H 3.175232 2.512488 4.367779 1.099473 1.859439 12 C 3.885968 3.680488 2.568987 1.384024 2.154689 13 H 4.828815 4.408306 2.563091 2.157864 2.484993 14 H 3.954769 4.317138 2.572130 2.155187 3.103925 15 H 3.111881 1.854251 3.740112 2.369588 2.305195 16 H 3.842054 3.719689 1.854328 2.884224 3.187108 11 12 13 14 15 11 H 0.000000 12 C 2.156438 0.000000 13 H 3.101333 1.100266 0.000000 14 H 2.484566 1.099561 1.857052 0.000000 15 H 3.025938 2.945402 3.306106 3.818290 0.000000 16 H 3.781986 2.361597 2.314513 3.051724 2.097741 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 -1.246718 -0.714324 0.278984 2 6 0 -0.364570 -1.411025 -0.522155 3 6 0 -0.405671 1.416681 -0.501138 4 6 0 -1.260736 0.680518 0.293460 5 1 0 -1.840575 -1.254075 1.034485 6 1 0 -1.857030 1.192744 1.066301 7 1 0 -0.300464 2.497817 -0.333562 8 1 0 -0.239765 -2.494954 -0.393042 9 6 0 1.459111 0.702640 0.232314 10 1 0 1.994430 1.225773 -0.573911 11 1 0 1.315699 1.280945 1.156347 12 6 0 1.453407 -0.680814 0.271607 13 1 0 2.002947 -1.257693 -0.487209 14 1 0 1.285877 -1.202496 1.224926 15 1 0 -0.108733 1.073545 -1.505284 16 1 0 -0.061328 -1.023660 -1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803130 3.8598204 2.4547555 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2224162744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111752227503 A.U. after 13 cycles Convg = 0.8257D-08 -V/T = 1.0052 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 -0.000813373 -0.002762659 -0.001096226 2 6 0.001634319 -0.000261636 0.000261087 3 6 0.001725785 0.001746235 0.000802621 4 6 -0.002219430 0.002151093 -0.001023771 5 1 0.000062339 0.000127832 0.000459204 6 1 0.000069603 -0.000352247 0.000370454 7 1 0.000270233 0.000268621 -0.000544504 8 1 -0.000031304 -0.000141313 -0.000363640 9 6 0.000484961 -0.002186906 0.000205625 10 1 -0.000325503 0.000028057 -0.000119101 11 1 0.000075873 -0.000064195 0.000068277 12 6 0.000012396 0.001918495 0.000681427 13 1 0.000205915 0.000372023 0.000286933 14 1 -0.000096360 -0.000003287 -0.000051897 15 1 -0.001020488 -0.000386348 0.000358508 16 1 -0.000034968 -0.000453766 -0.000294997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002762659 RMS 0.000934271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002799305 RMS 0.000464806 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15574 0.00129 0.00857 0.01003 0.01133 Eigenvalues --- 0.01165 0.01326 0.01588 0.01777 0.02107 Eigenvalues --- 0.02243 0.02296 0.02907 0.02976 0.03219 Eigenvalues --- 0.03667 0.04038 0.04697 0.04826 0.05386 Eigenvalues --- 0.05810 0.06192 0.06837 0.07627 0.10469 Eigenvalues --- 0.11023 0.12670 0.15498 0.28640 0.30787 Eigenvalues --- 0.31054 0.31483 0.32567 0.33009 0.36317 Eigenvalues --- 0.37732 0.39846 0.40322 0.41424 0.45141 Eigenvalues --- 0.50871 0.57377 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D23 R14 1 -0.56702 -0.46528 -0.22457 0.22440 0.22077 D24 R7 R1 D3 D46 1 0.21628 0.17509 0.16395 -0.15778 -0.14045 RFO step: Lambda0=7.092631143D-06 Lambda=-1.94530116D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02392589 RMS(Int)= 0.00038117 Iteration 2 RMS(Cart)= 0.00040624 RMS(Int)= 0.00017312 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60851 0.00160 0.00000 0.00271 0.00276 2.61127 R2 2.63614 0.00280 0.00000 0.00425 0.00436 2.64051 R3 2.08280 -0.00012 0.00000 -0.00055 -0.00055 2.08225 R4 2.07625 0.00008 0.00000 0.00037 0.00037 2.07661 R5 3.99457 0.00088 0.00000 0.00934 0.00941 4.00399 R6 2.08117 -0.00028 0.00000 -0.00100 -0.00086 2.08032 R7 2.60786 0.00156 0.00000 0.00307 0.00313 2.61099 R8 2.07698 0.00003 0.00000 -0.00034 -0.00034 2.07664 R9 4.01993 0.00041 0.00000 -0.01388 -0.01391 4.00602 R10 2.08232 -0.00080 0.00000 -0.00226 -0.00203 2.08030 R11 2.08318 -0.00009 0.00000 -0.00089 -0.00089 2.08229 R12 2.07890 -0.00018 0.00000 0.00023 0.00023 2.07913 R13 2.07770 -0.00005 0.00000 0.00020 0.00020 2.07790 R14 2.61543 -0.00155 0.00000 -0.00166 -0.00160 2.61383 R15 4.47787 -0.00013 0.00000 -0.00240 -0.00247 4.47540 R16 5.45039 0.00014 0.00000 0.06152 0.06118 5.51158 R17 2.07920 0.00008 0.00000 -0.00009 -0.00009 2.07911 R18 2.07787 0.00003 0.00000 0.00013 0.00013 2.07800 R19 4.46277 0.00027 0.00000 0.01393 0.01404 4.47681 A1 2.11427 -0.00039 0.00000 0.00084 0.00083 2.11510 A2 2.08863 0.00021 0.00000 -0.00017 -0.00018 2.08845 A3 2.06819 0.00013 0.00000 -0.00210 -0.00214 2.06605 A4 2.09708 -0.00009 0.00000 -0.00246 -0.00245 2.09463 A5 1.72878 0.00003 0.00000 0.00478 0.00450 1.73328 A6 2.11496 0.00015 0.00000 0.00106 0.00129 2.11625 A7 1.77111 0.00037 0.00000 0.00255 0.00278 1.77389 A8 2.00519 -0.00012 0.00000 -0.00266 -0.00294 2.00226 A9 2.09007 -0.00001 0.00000 0.00416 0.00418 2.09425 A10 1.73713 -0.00003 0.00000 -0.00338 -0.00359 1.73354 A11 2.12416 -0.00056 0.00000 -0.00739 -0.00723 2.11692 A12 1.76573 0.00041 0.00000 0.00744 0.00758 1.77331 A13 2.00364 0.00044 0.00000 -0.00067 -0.00087 2.00278 A14 2.11904 -0.00041 0.00000 -0.00393 -0.00394 2.11509 A15 2.06840 -0.00012 0.00000 -0.00210 -0.00213 2.06627 A16 2.08398 0.00048 0.00000 0.00439 0.00435 2.08833 A17 1.58506 -0.00047 0.00000 -0.01097 -0.01088 1.57419 A18 1.56967 -0.00015 0.00000 0.01482 0.01535 1.58502 A19 1.91952 0.00069 0.00000 -0.00034 -0.00099 1.91853 A20 1.08242 0.00052 0.00000 -0.00603 -0.00581 1.07662 A21 2.01448 -0.00002 0.00000 -0.00242 -0.00232 2.01216 A22 2.09225 -0.00016 0.00000 0.00181 0.00184 2.09410 A23 1.27671 -0.00002 0.00000 0.00952 0.00995 1.28666 A24 1.67003 -0.00004 0.00000 0.03180 0.03176 1.70179 A25 2.09598 0.00013 0.00000 -0.00102 -0.00112 2.09486 A26 2.03493 -0.00022 0.00000 0.02142 0.02138 2.05631 A27 2.42343 0.00011 0.00000 -0.02100 -0.02118 2.40225 A28 1.74625 0.00027 0.00000 -0.02400 -0.02430 1.72195 A29 0.79898 0.00029 0.00000 -0.00981 -0.00951 0.78947 A30 1.91578 0.00032 0.00000 0.00351 0.00310 1.91888 A31 1.56026 0.00008 0.00000 0.01339 0.01342 1.57367 A32 1.60144 -0.00013 0.00000 -0.01564 -0.01533 1.58610 A33 2.09723 -0.00028 0.00000 -0.00295 -0.00287 2.09436 A34 2.09381 -0.00003 0.00000 0.00089 0.00081 2.09462 A35 2.01007 0.00020 0.00000 0.00160 0.00164 2.01171 A36 1.29188 0.00000 0.00000 -0.00467 -0.00438 1.28750 A37 2.07893 -0.00024 0.00000 -0.02125 -0.02138 2.05755 A38 1.38573 0.00008 0.00000 -0.02127 -0.02142 1.36431 D1 2.95044 0.00003 0.00000 0.00152 0.00139 2.95183 D2 1.04803 -0.00039 0.00000 -0.00387 -0.00409 1.04394 D3 -0.59278 -0.00019 0.00000 -0.01093 -0.01103 -0.60381 D4 -0.02218 0.00035 0.00000 0.01166 0.01162 -0.01056 D5 -1.92459 -0.00008 0.00000 0.00627 0.00614 -1.91845 D6 2.71779 0.00012 0.00000 -0.00079 -0.00080 2.71699 D7 0.01247 -0.00011 0.00000 -0.01236 -0.01241 0.00006 D8 -2.96384 0.00024 0.00000 -0.00136 -0.00134 -2.96518 D9 2.98702 -0.00042 0.00000 -0.02220 -0.02233 2.96469 D10 0.01070 -0.00006 0.00000 -0.01120 -0.01125 -0.00055 D11 -0.95262 -0.00002 0.00000 0.04615 0.04629 -0.90633 D12 -3.08220 0.00019 0.00000 0.04301 0.04303 -3.03917 D13 1.19103 -0.00002 0.00000 0.04107 0.04117 1.23220 D14 -3.10744 -0.00004 0.00000 0.04629 0.04642 -3.06102 D15 1.04617 0.00016 0.00000 0.04315 0.04316 1.08933 D16 -0.96380 -0.00004 0.00000 0.04121 0.04130 -0.92249 D17 1.30607 0.00024 0.00000 0.00237 0.00234 1.30841 D18 -2.21736 0.00003 0.00000 -0.00948 -0.00943 -2.22678 D19 -2.93735 -0.00002 0.00000 -0.01313 -0.01301 -2.95036 D20 0.03752 -0.00043 0.00000 -0.02484 -0.02483 0.01269 D21 -1.03850 0.00045 0.00000 -0.00482 -0.00464 -1.04315 D22 1.93637 0.00004 0.00000 -0.01653 -0.01647 1.91990 D23 0.60442 0.00022 0.00000 -0.00157 -0.00156 0.60286 D24 -2.70389 -0.00019 0.00000 -0.01328 -0.01338 -2.71728 D25 2.98995 0.00021 0.00000 0.04643 0.04641 3.03635 D26 -1.27873 0.00019 0.00000 0.04418 0.04416 -1.23457 D27 0.85430 0.00042 0.00000 0.04935 0.04937 0.90366 D28 1.31435 0.00003 0.00000 0.00429 0.00414 1.31848 D29 -1.14480 0.00033 0.00000 0.05216 0.05214 -1.09265 D30 0.86972 0.00031 0.00000 0.04991 0.04990 0.91961 D31 3.00274 0.00054 0.00000 0.05509 0.05510 3.05784 D32 -2.82039 0.00015 0.00000 0.01003 0.00987 -2.81052 D33 0.05706 -0.00022 0.00000 -0.05536 -0.05548 0.00157 D34 1.82501 -0.00004 0.00000 -0.03767 -0.03798 1.78703 D35 -1.76102 -0.00026 0.00000 -0.03845 -0.03865 -1.79967 D36 -1.74211 -0.00002 0.00000 -0.04223 -0.04205 -1.78416 D37 0.02585 0.00016 0.00000 -0.02454 -0.02455 0.00130 D38 2.72300 -0.00006 0.00000 -0.02531 -0.02521 2.69778 D39 1.83871 0.00012 0.00000 -0.03745 -0.03738 1.80133 D40 -2.67652 0.00030 0.00000 -0.01975 -0.01988 -2.69639 D41 0.02063 0.00008 0.00000 -0.02053 -0.02054 0.00009 D42 -0.41127 0.00009 0.00000 -0.04432 -0.04393 -0.45521 D43 1.35668 0.00027 0.00000 -0.02663 -0.02643 1.33025 D44 -2.22935 0.00005 0.00000 -0.02741 -0.02710 -2.25645 D45 -1.68490 -0.00045 0.00000 -0.01420 -0.01424 -1.69915 D46 3.06415 -0.00001 0.00000 0.01603 0.01624 3.08039 D47 -0.77011 0.00003 0.00000 0.03939 0.03908 -0.73103 D48 -2.17573 0.00020 0.00000 -0.01354 -0.01361 -2.18934 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.086589 0.001800 NO RMS Displacement 0.023952 0.001200 NO Predicted change in Energy=-9.902706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058782 0.043190 -0.161020 2 6 0 0.288383 -0.252489 -0.076396 3 6 0 -0.634771 2.418556 0.035791 4 6 0 -1.514806 1.362813 -0.105553 5 1 0 -1.800159 -0.769933 -0.103301 6 1 0 -2.598027 1.539070 -0.006792 7 1 0 -1.015618 3.425255 0.257419 8 1 0 0.615400 -1.292984 0.057786 9 6 0 0.251851 1.881451 1.884945 10 1 0 0.965594 2.713191 1.788586 11 1 0 -0.679140 2.120875 2.418806 12 6 0 0.701756 0.574644 1.830005 13 1 0 1.773280 0.367161 1.691202 14 1 0 0.128461 -0.225509 2.320186 15 1 0 0.365078 2.394976 -0.424218 16 1 0 1.048241 0.416854 -0.508229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381825 0.000000 3 C 2.420925 2.828299 0.000000 4 C 1.397297 2.421061 1.381677 0.000000 5 H 1.101881 2.151855 3.397637 2.151752 0.000000 6 H 2.151910 3.397924 2.151670 1.101903 2.444873 7 H 3.408125 3.916332 1.098912 2.152813 4.283133 8 H 2.153166 1.098897 3.916495 3.408476 2.476784 9 C 3.046791 2.898602 2.119894 2.711484 3.897911 10 H 3.876592 3.568197 2.391708 3.400539 4.833299 11 H 3.334127 3.577008 2.401946 2.765028 3.996809 12 C 2.710372 2.118818 2.899228 3.046430 3.435861 13 H 3.399450 2.390249 3.570339 3.877004 4.157246 14 H 2.763716 2.402064 3.576600 3.332762 3.144720 15 H 2.761801 2.671316 1.100846 2.168149 3.848102 16 H 2.167885 1.100856 2.671198 2.761557 3.112204 6 7 8 9 10 6 H 0.000000 7 H 2.476191 0.000000 8 H 4.283785 4.996184 0.000000 9 C 3.437688 2.576558 3.680722 0.000000 10 H 4.159487 2.603212 4.378097 1.100229 0.000000 11 H 3.147086 2.546806 4.347951 1.099579 1.858269 12 C 3.897757 3.680814 2.576092 1.383177 2.155159 13 H 4.833724 4.380141 2.600926 2.155310 2.483082 14 H 3.995285 4.346494 2.548542 2.154981 3.101507 15 H 3.112364 1.852681 3.727738 2.368282 2.314817 16 H 3.847867 3.727763 1.852368 2.916602 3.248901 11 12 13 14 15 11 H 0.000000 12 C 2.155085 0.000000 13 H 3.101497 1.100218 0.000000 14 H 2.483438 1.099631 1.858039 0.000000 15 H 3.041102 2.916930 3.251164 3.801931 0.000000 16 H 3.801982 2.369027 2.316387 3.042788 2.094454 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 -1.253477 -0.700813 0.286671 2 6 0 -0.381161 -1.414581 -0.512729 3 6 0 -0.386664 1.413713 -0.512262 4 6 0 -1.256128 0.696481 0.286889 5 1 0 -1.840220 -1.225722 1.057609 6 1 0 -1.845225 1.219145 1.057588 7 1 0 -0.276647 2.497732 -0.369403 8 1 0 -0.267806 -2.498444 -0.371430 9 6 0 1.455126 0.693883 0.251680 10 1 0 1.998927 1.243779 -0.530879 11 1 0 1.298950 1.244587 1.190514 12 6 0 1.456656 -0.689293 0.252630 13 1 0 2.002601 -1.239299 -0.528342 14 1 0 1.301584 -1.238848 1.192380 15 1 0 -0.090665 1.047588 -1.507349 16 1 0 -0.087605 -1.046864 -1.507964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762856 3.8588121 2.4545235 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2020037815 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655088226 A.U. after 13 cycles Convg = 0.8568D-08 -V/T = 1.0052 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 0.000000897 -0.000244441 -0.000039889 2 6 0.000075458 -0.000021098 -0.000033892 3 6 0.000131036 0.000184344 0.000117250 4 6 -0.000159709 0.000120400 -0.000074944 5 1 0.000040229 -0.000016229 -0.000008396 6 1 0.000032208 0.000010885 0.000015223 7 1 0.000015291 0.000006056 -0.000054206 8 1 -0.000028225 -0.000004315 0.000007964 9 6 0.000152884 -0.000338049 -0.000030734 10 1 -0.000022887 -0.000017751 0.000005577 11 1 -0.000000931 -0.000019303 0.000023758 12 6 -0.000077220 0.000312180 0.000063900 13 1 0.000005014 0.000034738 -0.000001631 14 1 -0.000018491 0.000019050 0.000011922 15 1 -0.000097540 -0.000011179 -0.000027119 16 1 -0.000048014 -0.000015290 0.000025218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338049 RMS 0.000096837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295990 RMS 0.000047094 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15574 0.00148 0.00883 0.00991 0.01107 Eigenvalues --- 0.01168 0.01307 0.01583 0.01780 0.02128 Eigenvalues --- 0.02235 0.02299 0.02905 0.02967 0.03182 Eigenvalues --- 0.03679 0.04024 0.04693 0.04826 0.05387 Eigenvalues --- 0.05771 0.06192 0.06845 0.07692 0.10461 Eigenvalues --- 0.11092 0.12626 0.15372 0.28710 0.30773 Eigenvalues --- 0.31059 0.31509 0.32572 0.32982 0.36359 Eigenvalues --- 0.37731 0.39875 0.40321 0.41437 0.45243 Eigenvalues --- 0.51193 0.57527 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R2 R14 1 -0.56821 -0.46405 0.22355 -0.22285 0.22041 D24 R7 R1 D3 D46 1 0.21737 0.17210 0.16513 -0.15763 -0.14304 RFO step: Lambda0=1.052035656D-07 Lambda=-1.32052700D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097735 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00002 0.00000 -0.00011 -0.00011 2.61116 R2 2.64051 0.00024 0.00000 0.00026 0.00026 2.64077 R3 2.08225 -0.00002 0.00000 -0.00005 -0.00005 2.08220 R4 2.07661 0.00000 0.00000 -0.00006 -0.00006 2.07655 R5 4.00399 0.00009 0.00000 0.00121 0.00121 4.00519 R6 2.08032 -0.00003 0.00000 -0.00016 -0.00016 2.08016 R7 2.61099 0.00012 0.00000 0.00054 0.00054 2.61153 R8 2.07664 -0.00001 0.00000 -0.00007 -0.00007 2.07657 R9 4.00602 0.00003 0.00000 -0.00109 -0.00109 4.00493 R10 2.08030 -0.00007 0.00000 -0.00028 -0.00028 2.08002 R11 2.08229 -0.00003 0.00000 -0.00016 -0.00016 2.08214 R12 2.07913 -0.00003 0.00000 -0.00004 -0.00004 2.07909 R13 2.07790 0.00001 0.00000 0.00015 0.00015 2.07806 R14 2.61383 -0.00030 0.00000 -0.00074 -0.00074 2.61308 R15 4.47540 0.00002 0.00000 0.00220 0.00220 4.47761 R16 5.51158 -0.00004 0.00000 -0.00003 -0.00003 5.51155 R17 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 R18 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R19 4.47681 0.00001 0.00000 -0.00099 -0.00099 4.47583 A1 2.11510 -0.00004 0.00000 -0.00003 -0.00003 2.11507 A2 2.08845 -0.00002 0.00000 -0.00040 -0.00040 2.08805 A3 2.06605 0.00006 0.00000 0.00049 0.00049 2.06654 A4 2.09463 -0.00003 0.00000 -0.00023 -0.00023 2.09441 A5 1.73328 -0.00001 0.00000 0.00061 0.00061 1.73389 A6 2.11625 0.00001 0.00000 -0.00047 -0.00047 2.11578 A7 1.77389 0.00004 0.00000 -0.00019 -0.00019 1.77370 A8 2.00226 0.00001 0.00000 0.00094 0.00094 2.00319 A9 2.09425 0.00001 0.00000 0.00014 0.00014 2.09439 A10 1.73354 -0.00001 0.00000 0.00020 0.00020 1.73374 A11 2.11692 -0.00006 0.00000 -0.00122 -0.00122 2.11571 A12 1.77331 0.00005 0.00000 0.00087 0.00087 1.77417 A13 2.00278 0.00003 0.00000 -0.00005 -0.00005 2.00272 A14 2.11509 -0.00002 0.00000 0.00003 0.00003 2.11513 A15 2.06627 0.00003 0.00000 0.00031 0.00031 2.06659 A16 2.08833 -0.00001 0.00000 -0.00044 -0.00044 2.08789 A17 1.57419 -0.00003 0.00000 -0.00026 -0.00026 1.57393 A18 1.58502 0.00000 0.00000 0.00077 0.00077 1.58579 A19 1.91853 0.00005 0.00000 0.00023 0.00022 1.91875 A20 1.07662 0.00004 0.00000 -0.00005 -0.00005 1.07656 A21 2.01216 0.00001 0.00000 -0.00022 -0.00022 2.01194 A22 2.09410 -0.00001 0.00000 0.00022 0.00022 2.09432 A23 1.28666 0.00000 0.00000 0.00087 0.00087 1.28753 A24 1.70179 0.00000 0.00000 0.00143 0.00143 1.70322 A25 2.09486 -0.00001 0.00000 -0.00032 -0.00032 2.09453 A26 2.05631 -0.00001 0.00000 0.00071 0.00071 2.05702 A27 2.40225 0.00000 0.00000 -0.00062 -0.00062 2.40162 A28 1.72195 0.00003 0.00000 -0.00059 -0.00059 1.72136 A29 0.78947 0.00002 0.00000 -0.00018 -0.00018 0.78929 A30 1.91888 0.00006 0.00000 0.00009 0.00009 1.91897 A31 1.57367 -0.00002 0.00000 -0.00021 -0.00021 1.57346 A32 1.58610 -0.00001 0.00000 -0.00056 -0.00056 1.58554 A33 2.09436 -0.00003 0.00000 -0.00001 -0.00001 2.09435 A34 2.09462 -0.00002 0.00000 -0.00001 -0.00001 2.09461 A35 2.01171 0.00003 0.00000 0.00033 0.00033 2.01204 A36 1.28750 -0.00001 0.00000 -0.00079 -0.00078 1.28672 A37 2.05755 -0.00002 0.00000 -0.00062 -0.00062 2.05693 A38 1.36431 0.00001 0.00000 0.00037 0.00037 1.36468 D1 2.95183 -0.00002 0.00000 -0.00104 -0.00104 2.95079 D2 1.04394 -0.00006 0.00000 -0.00113 -0.00113 1.04281 D3 -0.60381 -0.00002 0.00000 -0.00014 -0.00014 -0.60395 D4 -0.01056 0.00000 0.00000 -0.00146 -0.00146 -0.01202 D5 -1.91845 -0.00004 0.00000 -0.00155 -0.00155 -1.92000 D6 2.71699 0.00000 0.00000 -0.00056 -0.00056 2.71643 D7 0.00006 -0.00001 0.00000 0.00007 0.00007 0.00013 D8 -2.96518 0.00002 0.00000 0.00076 0.00076 -2.96442 D9 2.96469 -0.00003 0.00000 0.00039 0.00039 2.96508 D10 -0.00055 0.00000 0.00000 0.00108 0.00108 0.00053 D11 -0.90633 -0.00002 0.00000 0.00197 0.00197 -0.90436 D12 -3.03917 0.00000 0.00000 0.00205 0.00205 -3.03711 D13 1.23220 -0.00003 0.00000 0.00174 0.00174 1.23394 D14 -3.06102 0.00000 0.00000 0.00206 0.00206 -3.05896 D15 1.08933 0.00002 0.00000 0.00215 0.00215 1.09147 D16 -0.92249 -0.00001 0.00000 0.00183 0.00183 -0.92066 D17 1.30841 0.00004 0.00000 -0.00004 -0.00004 1.30837 D18 -2.22678 0.00003 0.00000 0.00058 0.00058 -2.22620 D19 -2.95036 -0.00001 0.00000 -0.00133 -0.00133 -2.95168 D20 0.01269 -0.00004 0.00000 -0.00194 -0.00194 0.01075 D21 -1.04315 0.00004 0.00000 -0.00009 -0.00009 -1.04324 D22 1.91990 0.00002 0.00000 -0.00071 -0.00071 1.91919 D23 0.60286 0.00004 0.00000 0.00188 0.00188 0.60474 D24 -2.71728 0.00001 0.00000 0.00126 0.00126 -2.71602 D25 3.03635 0.00000 0.00000 0.00153 0.00153 3.03788 D26 -1.23457 0.00001 0.00000 0.00130 0.00131 -1.23326 D27 0.90366 0.00001 0.00000 0.00134 0.00135 0.90501 D28 1.31848 -0.00002 0.00000 -0.00025 -0.00025 1.31824 D29 -1.09265 0.00002 0.00000 0.00203 0.00203 -1.09062 D30 0.91961 0.00002 0.00000 0.00181 0.00181 0.92143 D31 3.05784 0.00003 0.00000 0.00185 0.00185 3.05970 D32 -2.81052 0.00000 0.00000 0.00026 0.00026 -2.81026 D33 0.00157 -0.00002 0.00000 -0.00199 -0.00200 -0.00042 D34 1.78703 -0.00001 0.00000 -0.00221 -0.00221 1.78482 D35 -1.79967 -0.00003 0.00000 -0.00134 -0.00134 -1.80101 D36 -1.78416 0.00000 0.00000 -0.00193 -0.00193 -1.78609 D37 0.00130 0.00001 0.00000 -0.00215 -0.00215 -0.00085 D38 2.69778 -0.00002 0.00000 -0.00128 -0.00128 2.69651 D39 1.80133 0.00002 0.00000 -0.00103 -0.00103 1.80030 D40 -2.69639 0.00002 0.00000 -0.00125 -0.00125 -2.69764 D41 0.00009 0.00000 0.00000 -0.00038 -0.00038 -0.00029 D42 -0.45521 0.00001 0.00000 -0.00125 -0.00125 -0.45646 D43 1.33025 0.00002 0.00000 -0.00147 -0.00147 1.32878 D44 -2.25645 0.00000 0.00000 -0.00060 -0.00060 -2.25705 D45 -1.69915 -0.00005 0.00000 -0.00043 -0.00043 -1.69958 D46 3.08039 -0.00001 0.00000 0.00066 0.00066 3.08105 D47 -0.73103 0.00001 0.00000 0.00194 0.00194 -0.72909 D48 -2.18934 0.00001 0.00000 0.00013 0.00013 -2.18921 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003430 0.001800 NO RMS Displacement 0.000977 0.001200 YES Predicted change in Energy=-6.076702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059079 0.043092 -0.161409 2 6 0 0.287881 -0.253082 -0.076246 3 6 0 -0.634123 2.418610 0.036326 4 6 0 -1.514659 1.363005 -0.105723 5 1 0 -1.800415 -0.770098 -0.104658 6 1 0 -2.597656 1.539972 -0.006696 7 1 0 -1.014632 3.425636 0.256857 8 1 0 0.614180 -1.293664 0.058737 9 6 0 0.251418 1.881218 1.885253 10 1 0 0.964220 2.713844 1.789809 11 1 0 -0.679859 2.119285 2.419385 12 6 0 0.702516 0.575248 1.830072 13 1 0 1.774072 0.368886 1.689930 14 1 0 0.130276 -0.225505 2.320505 15 1 0 0.364853 2.394344 -0.425183 16 1 0 1.047747 0.416330 -0.507743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381765 0.000000 3 C 2.421315 2.828551 0.000000 4 C 1.397434 2.421107 1.381963 0.000000 5 H 1.101852 2.151533 3.398231 2.152159 0.000000 6 H 2.152162 3.397971 2.151584 1.101819 2.445734 7 H 3.408595 3.916691 1.098873 2.153123 4.283962 8 H 2.152946 1.098864 3.916598 3.408356 2.476103 9 C 3.047119 2.898973 2.119317 2.711376 3.898621 10 H 3.877358 3.569628 2.390935 3.400389 4.834259 11 H 3.333899 3.576706 2.402219 2.764963 3.996871 12 C 2.711532 2.119458 2.898640 3.046921 3.437702 13 H 3.400051 2.390603 3.568638 3.876647 4.158700 14 H 2.765250 2.402085 3.576747 3.334030 3.147310 15 H 2.761438 2.671431 1.100697 2.167551 3.847702 16 H 2.167480 1.100771 2.670922 2.761112 3.111610 6 7 8 9 10 6 H 0.000000 7 H 2.476116 0.000000 8 H 4.283650 4.996406 0.000000 9 C 3.437025 2.576778 3.680711 0.000000 10 H 4.158409 2.602393 4.379413 1.100209 0.000000 11 H 3.146333 2.548559 4.346886 1.099660 1.858188 12 C 3.898146 3.680804 2.576482 1.382785 2.154925 13 H 4.833424 4.378846 2.601963 2.154942 2.482874 14 H 3.996796 4.347446 2.547689 2.154623 3.101107 15 H 3.111517 1.852491 3.727968 2.369447 2.316790 16 H 3.847412 3.727458 1.852824 2.916585 3.250276 11 12 13 14 15 11 H 0.000000 12 C 2.154601 0.000000 13 H 3.101255 1.100208 0.000000 14 H 2.482768 1.099630 1.858222 0.000000 15 H 3.042803 2.917071 3.249936 3.802293 0.000000 16 H 3.801678 2.368505 2.315073 3.041823 2.094206 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 -1.255881 -0.697485 0.286664 2 6 0 -0.385332 -1.413914 -0.512178 3 6 0 -0.382169 1.414636 -0.512300 4 6 0 -1.254314 0.699949 0.286705 5 1 0 -1.844681 -1.220981 1.056953 6 1 0 -1.841501 1.224751 1.057289 7 1 0 -0.269800 2.498507 -0.370455 8 1 0 -0.274733 -2.497897 -0.369875 9 6 0 1.456824 0.689952 0.252189 10 1 0 2.002290 1.239615 -0.529347 11 1 0 1.301920 1.239851 1.191799 12 6 0 1.455423 -0.692832 0.251864 13 1 0 1.999103 -1.243257 -0.530377 14 1 0 1.299689 -1.242916 1.191194 15 1 0 -0.089004 1.047347 -1.507632 16 1 0 -0.090583 -1.046858 -1.507211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765570 3.8581071 2.4540364 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996358215 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654805156 A.U. after 11 cycles Convg = 0.5913D-08 -V/T = 1.0052 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 -0.000072143 -0.000055139 -0.000010847 2 6 0.000053947 0.000015596 -0.000021170 3 6 -0.000119266 -0.000111250 -0.000076824 4 6 0.000031599 0.000173666 0.000034374 5 1 -0.000017632 0.000018197 0.000016046 6 1 -0.000020903 -0.000025882 -0.000002241 7 1 0.000003217 -0.000003500 0.000025725 8 1 0.000023575 0.000000260 -0.000024822 9 6 -0.000041647 0.000094346 0.000012159 10 1 -0.000000415 0.000007061 -0.000020594 11 1 0.000007964 0.000002621 -0.000004712 12 6 0.000037148 -0.000085407 0.000018327 13 1 0.000012896 0.000001746 0.000021969 14 1 -0.000000943 -0.000005994 0.000001404 15 1 0.000068826 0.000014192 0.000034446 16 1 0.000033776 -0.000040514 -0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173666 RMS 0.000048011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099770 RMS 0.000021977 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15559 -0.00235 0.00915 0.00978 0.01152 Eigenvalues --- 0.01237 0.01390 0.01585 0.01787 0.02160 Eigenvalues --- 0.02256 0.02320 0.02899 0.02998 0.03179 Eigenvalues --- 0.03702 0.04098 0.04693 0.04830 0.05372 Eigenvalues --- 0.05902 0.06193 0.06846 0.07816 0.10450 Eigenvalues --- 0.11137 0.12555 0.15218 0.28814 0.30773 Eigenvalues --- 0.31071 0.31527 0.32635 0.32973 0.36434 Eigenvalues --- 0.37731 0.39914 0.40331 0.41456 0.45492 Eigenvalues --- 0.51409 0.57669 Eigenvectors required to have negative eigenvalues: R9 R5 R14 R2 D23 1 -0.56874 -0.46554 0.22198 -0.22130 0.22070 D24 R7 R1 D3 D46 1 0.21571 0.17040 0.16640 -0.15758 -0.14445 RFO step: Lambda0=6.261391183D-09 Lambda=-2.34562668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07547417 RMS(Int)= 0.00394675 Iteration 2 RMS(Cart)= 0.00413856 RMS(Int)= 0.00170615 Iteration 3 RMS(Cart)= 0.00000823 RMS(Int)= 0.00170613 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 0.00010 0.00000 0.00906 0.00990 2.62106 R2 2.64077 0.00005 0.00000 0.00507 0.00622 2.64699 R3 2.08220 0.00000 0.00000 -0.00092 -0.00092 2.08128 R4 2.07655 0.00000 0.00000 0.00095 0.00095 2.07750 R5 4.00519 0.00002 0.00000 0.04017 0.04101 4.04621 R6 2.08016 -0.00002 0.00000 -0.00168 0.00024 2.08040 R7 2.61153 -0.00009 0.00000 -0.01287 -0.01252 2.59901 R8 2.07657 0.00000 0.00000 0.00224 0.00224 2.07881 R9 4.00493 0.00002 0.00000 -0.05211 -0.05259 3.95234 R10 2.08002 0.00006 0.00000 0.01585 0.01659 2.09660 R11 2.08214 0.00002 0.00000 0.00214 0.00214 2.08428 R12 2.07909 0.00001 0.00000 0.00193 0.00193 2.08102 R13 2.07806 -0.00001 0.00000 -0.00109 -0.00109 2.07696 R14 2.61308 0.00009 0.00000 0.01489 0.01568 2.62876 R15 4.47761 -0.00003 0.00000 -0.01863 -0.01866 4.45895 R16 5.51155 0.00003 0.00000 0.17296 0.16998 5.68153 R17 2.07909 0.00001 0.00000 -0.00043 -0.00043 2.07866 R18 2.07800 0.00001 0.00000 -0.00079 -0.00079 2.07721 R19 4.47583 0.00001 0.00000 0.00958 0.00997 4.48580 A1 2.11507 -0.00001 0.00000 0.00071 0.00123 2.11630 A2 2.08805 0.00003 0.00000 0.01100 0.01082 2.09887 A3 2.06654 -0.00002 0.00000 -0.01024 -0.01076 2.05578 A4 2.09441 0.00001 0.00000 -0.00396 -0.00392 2.09048 A5 1.73389 0.00000 0.00000 0.01365 0.01054 1.74442 A6 2.11578 0.00001 0.00000 0.01931 0.02200 2.13779 A7 1.77370 0.00000 0.00000 -0.00099 0.00194 1.77565 A8 2.00319 -0.00002 0.00000 -0.01512 -0.01748 1.98572 A9 2.09439 -0.00001 0.00000 -0.00160 -0.00149 2.09290 A10 1.73374 0.00002 0.00000 -0.01307 -0.01568 1.71806 A11 2.11571 0.00004 0.00000 0.02826 0.02984 2.14555 A12 1.77417 -0.00002 0.00000 -0.01785 -0.01620 1.75797 A13 2.00272 -0.00001 0.00000 -0.01799 -0.01957 1.98315 A14 2.11513 0.00000 0.00000 -0.00544 -0.00549 2.10964 A15 2.06659 -0.00003 0.00000 -0.01367 -0.01375 2.05284 A16 2.08789 0.00003 0.00000 0.01830 0.01825 2.10614 A17 1.57393 0.00000 0.00000 -0.02416 -0.02268 1.55125 A18 1.58579 -0.00002 0.00000 0.05172 0.05615 1.64194 A19 1.91875 0.00001 0.00000 -0.00821 -0.01434 1.90442 A20 1.07656 0.00001 0.00000 -0.01290 -0.01059 1.06597 A21 2.01194 0.00000 0.00000 -0.00096 -0.00037 2.01157 A22 2.09432 -0.00001 0.00000 0.00144 0.00183 2.09615 A23 1.28753 -0.00002 0.00000 0.01987 0.02307 1.31059 A24 1.70322 -0.00001 0.00000 0.10243 0.10231 1.80553 A25 2.09453 0.00001 0.00000 -0.00834 -0.00921 2.08532 A26 2.05702 0.00000 0.00000 0.07057 0.07191 2.12893 A27 2.40162 0.00000 0.00000 -0.06612 -0.06892 2.33271 A28 1.72136 0.00001 0.00000 -0.06393 -0.06789 1.65347 A29 0.78929 0.00001 0.00000 -0.00935 -0.00627 0.78303 A30 1.91897 -0.00003 0.00000 0.00330 -0.00125 1.91772 A31 1.57346 0.00002 0.00000 0.03105 0.03115 1.60461 A32 1.58554 0.00001 0.00000 -0.03728 -0.03352 1.55202 A33 2.09435 0.00000 0.00000 -0.00972 -0.00857 2.08578 A34 2.09461 0.00000 0.00000 0.00548 0.00451 2.09913 A35 2.01204 0.00000 0.00000 0.00586 0.00610 2.01814 A36 1.28672 0.00001 0.00000 -0.03436 -0.03078 1.25593 A37 2.05693 0.00000 0.00000 -0.05648 -0.05885 1.99808 A38 1.36468 0.00000 0.00000 -0.05254 -0.05455 1.31013 D1 2.95079 0.00001 0.00000 -0.01589 -0.01705 2.93374 D2 1.04281 0.00001 0.00000 -0.02234 -0.02496 1.01785 D3 -0.60395 0.00001 0.00000 -0.01877 -0.01946 -0.62340 D4 -0.01202 0.00001 0.00000 -0.02442 -0.02469 -0.03671 D5 -1.92000 0.00001 0.00000 -0.03088 -0.03261 -1.95260 D6 2.71643 0.00001 0.00000 -0.02731 -0.02710 2.68933 D7 0.00013 0.00000 0.00000 -0.02336 -0.02378 -0.02365 D8 -2.96442 -0.00001 0.00000 -0.01998 -0.01944 -2.98386 D9 2.96508 0.00000 0.00000 -0.01282 -0.01420 2.95088 D10 0.00053 0.00000 0.00000 -0.00945 -0.00985 -0.00933 D11 -0.90436 0.00001 0.00000 0.15183 0.15262 -0.75174 D12 -3.03711 0.00001 0.00000 0.14828 0.14859 -2.88853 D13 1.23394 0.00001 0.00000 0.14224 0.14293 1.37687 D14 -3.05896 -0.00001 0.00000 0.15156 0.15239 -2.90658 D15 1.09147 -0.00001 0.00000 0.14801 0.14835 1.23982 D16 -0.92066 0.00000 0.00000 0.14197 0.14270 -0.77797 D17 1.30837 -0.00002 0.00000 -0.01283 -0.01231 1.29606 D18 -2.22620 -0.00001 0.00000 -0.01361 -0.01225 -2.23845 D19 -2.95168 0.00002 0.00000 0.00037 0.00171 -2.94997 D20 0.01075 0.00002 0.00000 -0.00627 -0.00605 0.00470 D21 -1.04324 0.00000 0.00000 -0.03068 -0.02875 -1.07199 D22 1.91919 0.00000 0.00000 -0.03732 -0.03651 1.88268 D23 0.60474 -0.00002 0.00000 -0.01976 -0.01953 0.58521 D24 -2.71602 -0.00002 0.00000 -0.02640 -0.02728 -2.74330 D25 3.03788 0.00001 0.00000 0.14867 0.14828 -3.09703 D26 -1.23326 0.00001 0.00000 0.14781 0.14755 -1.08572 D27 0.90501 0.00002 0.00000 0.15941 0.15868 1.06369 D28 1.31824 0.00002 0.00000 0.01789 0.01688 1.33512 D29 -1.09062 0.00000 0.00000 0.13634 0.13627 -0.95435 D30 0.92143 -0.00001 0.00000 0.13549 0.13553 1.05696 D31 3.05970 0.00000 0.00000 0.14708 0.14667 -3.07682 D32 -2.81026 0.00001 0.00000 0.00557 0.00487 -2.80539 D33 -0.00042 0.00001 0.00000 -0.17672 -0.17634 -0.17676 D34 1.78482 0.00001 0.00000 -0.14031 -0.14232 1.64250 D35 -1.80101 0.00001 0.00000 -0.13471 -0.13558 -1.93659 D36 -1.78609 0.00000 0.00000 -0.14156 -0.13941 -1.92550 D37 -0.00085 0.00001 0.00000 -0.10515 -0.10538 -0.10623 D38 2.69651 0.00001 0.00000 -0.09955 -0.09865 2.59786 D39 1.80030 0.00000 0.00000 -0.12127 -0.12003 1.68027 D40 -2.69764 0.00000 0.00000 -0.08486 -0.08600 -2.78365 D41 -0.00029 0.00000 0.00000 -0.07926 -0.07927 -0.07956 D42 -0.45646 -0.00001 0.00000 -0.15422 -0.15129 -0.60775 D43 1.32878 -0.00001 0.00000 -0.11781 -0.11727 1.21151 D44 -2.25705 -0.00001 0.00000 -0.11220 -0.11054 -2.36758 D45 -1.69958 0.00003 0.00000 -0.01984 -0.01988 -1.71946 D46 3.08105 0.00002 0.00000 0.06636 0.06761 -3.13452 D47 -0.72909 0.00001 0.00000 0.15663 0.15252 -0.57657 D48 -2.18921 0.00000 0.00000 -0.03725 -0.03725 -2.22646 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.304840 0.001800 NO RMS Displacement 0.075784 0.001200 NO Predicted change in Energy=-6.615684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086632 0.052969 -0.150483 2 6 0 0.255985 -0.286552 -0.073754 3 6 0 -0.588041 2.408772 0.029206 4 6 0 -1.501371 1.390361 -0.113014 5 1 0 -1.861142 -0.726936 -0.080563 6 1 0 -2.582850 1.588035 -0.024515 7 1 0 -0.934964 3.431648 0.237774 8 1 0 0.545625 -1.334033 0.092076 9 6 0 0.183031 1.870793 1.897456 10 1 0 0.819254 2.769204 1.869484 11 1 0 -0.777973 1.992745 2.416668 12 6 0 0.756530 0.606685 1.806712 13 1 0 1.834113 0.513767 1.606364 14 1 0 0.291591 -0.250433 2.314109 15 1 0 0.435761 2.364515 -0.396003 16 1 0 1.047824 0.325581 -0.532300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387005 0.000000 3 C 2.414682 2.826261 0.000000 4 C 1.400725 2.429378 1.375339 0.000000 5 H 1.101366 2.162455 3.386074 2.147891 0.000000 6 H 2.147316 3.402277 2.157720 1.102953 2.425509 7 H 3.404294 3.916685 1.100060 2.147259 4.272349 8 H 2.155660 1.099366 3.911232 3.413880 2.488152 9 C 3.018375 2.923206 2.091490 2.666461 3.852194 10 H 3.884662 3.664845 2.344570 3.349150 4.817696 11 H 3.232377 3.530788 2.430869 2.699159 3.847867 12 C 2.744897 2.141161 2.866167 3.065552 3.491784 13 H 3.439418 2.440040 3.456197 3.853586 4.247349 14 H 2.840029 2.388402 3.614678 3.434798 3.255114 15 H 2.778706 2.676625 1.109474 2.186673 3.864238 16 H 2.185407 1.100900 2.707586 2.794271 3.126331 6 7 8 9 10 6 H 0.000000 7 H 2.486611 0.000000 8 H 4.282456 4.992503 0.000000 9 C 3.379944 2.537858 3.696185 0.000000 10 H 4.068992 2.485677 4.480023 1.101228 0.000000 11 H 3.062800 2.615849 4.268851 1.099082 1.858341 12 C 3.932925 3.647347 2.598238 1.391081 2.164339 13 H 4.829428 4.249101 2.714338 2.156925 2.487201 14 H 4.136609 4.401514 2.485187 2.164483 3.097471 15 H 3.138939 1.849144 3.732231 2.359574 2.333081 16 H 3.877296 3.764587 1.842924 3.006536 3.433963 11 12 13 14 15 11 H 0.000000 12 C 2.155901 0.000000 13 H 3.109173 1.099980 0.000000 14 H 2.487233 1.099214 1.861257 0.000000 15 H 3.085852 2.836338 3.064331 3.768745 0.000000 16 H 3.848295 2.373783 2.286383 3.000954 2.133178 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 -1.304068 -0.597544 0.307512 2 6 0 -0.498330 -1.409023 -0.477389 3 6 0 -0.266310 1.406743 -0.550731 4 6 0 -1.196519 0.798209 0.259181 5 1 0 -1.930473 -1.037125 1.099592 6 1 0 -1.753212 1.380335 1.012657 7 1 0 -0.069107 2.483950 -0.446472 8 1 0 -0.459700 -2.490608 -0.284286 9 6 0 1.462647 0.609033 0.314542 10 1 0 2.064115 1.209482 -0.385743 11 1 0 1.281135 1.073284 1.294085 12 6 0 1.432767 -0.776811 0.197698 13 1 0 1.930533 -1.259346 -0.656320 14 1 0 1.303720 -1.405469 1.090114 15 1 0 0.043557 0.990867 -1.531528 16 1 0 -0.191697 -1.129017 -1.496974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3686841 3.8637464 2.4601202 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1669343496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112604819014 A.U. after 14 cycles Convg = 0.5094D-08 -V/T = 1.0053 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 0.005606436 0.002658162 -0.000712438 2 6 -0.004412326 0.001021329 0.002082832 3 6 0.008752688 0.009081705 0.002628419 4 6 -0.002652840 -0.011980351 -0.002359741 5 1 0.001126682 -0.000973955 0.000366622 6 1 0.001110258 0.001450428 -0.000205972 7 1 -0.000712006 0.000248922 -0.000992442 8 1 -0.000647715 -0.000053880 0.000148813 9 6 0.004878797 -0.006590960 -0.000504240 10 1 0.000361725 -0.000768050 0.000414456 11 1 -0.000217143 0.000312647 0.000200424 12 6 -0.004159708 0.006028085 -0.001405449 13 1 -0.000570120 -0.000482711 0.000198159 14 1 -0.000208336 0.000444012 -0.000396598 15 1 -0.006027803 -0.001861084 0.000396994 16 1 -0.002228589 0.001465701 0.000140160 ------------------------------------------------------------------- Cartesian Forces: Max 0.011980351 RMS 0.003433876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007003554 RMS 0.001513460 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 25 29 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15480 0.00156 0.00870 0.00928 0.01084 Eigenvalues --- 0.01237 0.01366 0.01654 0.01753 0.02151 Eigenvalues --- 0.02208 0.02321 0.02878 0.02987 0.03227 Eigenvalues --- 0.03701 0.04228 0.04697 0.04857 0.05382 Eigenvalues --- 0.06118 0.06288 0.06851 0.07958 0.10494 Eigenvalues --- 0.11106 0.12526 0.14999 0.28947 0.30681 Eigenvalues --- 0.31064 0.31497 0.32659 0.32931 0.36472 Eigenvalues --- 0.37730 0.39950 0.40348 0.41434 0.46071 Eigenvalues --- 0.51346 0.57397 Eigenvectors required to have negative eigenvalues: R9 R5 R2 R14 D23 1 -0.56393 -0.46673 -0.22113 0.22076 0.21887 D24 R1 R7 D3 D46 1 0.21530 0.17189 0.16272 -0.15976 -0.15058 RFO step: Lambda0=4.135589608D-07 Lambda=-1.50701348D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04010000 RMS(Int)= 0.00111586 Iteration 2 RMS(Cart)= 0.00114898 RMS(Int)= 0.00048980 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00048980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62106 -0.00700 0.00000 -0.01181 -0.01158 2.60948 R2 2.64699 -0.00338 0.00000 -0.00775 -0.00750 2.63949 R3 2.08128 -0.00008 0.00000 0.00151 0.00151 2.08279 R4 2.07750 -0.00010 0.00000 -0.00059 -0.00059 2.07691 R5 4.04621 -0.00068 0.00000 -0.02773 -0.02739 4.01882 R6 2.08040 0.00014 0.00000 -0.00084 -0.00024 2.08016 R7 2.59901 0.00652 0.00000 0.01496 0.01499 2.61401 R8 2.07881 0.00027 0.00000 -0.00213 -0.00213 2.07668 R9 3.95234 0.00011 0.00000 0.03848 0.03822 3.99056 R10 2.09660 -0.00522 0.00000 -0.01917 -0.01908 2.07752 R11 2.08428 -0.00085 0.00000 -0.00233 -0.00233 2.08194 R12 2.08102 -0.00043 0.00000 -0.00130 -0.00130 2.07972 R13 2.07696 0.00032 0.00000 0.00129 0.00129 2.07825 R14 2.62876 -0.00671 0.00000 -0.01643 -0.01622 2.61254 R15 4.45895 0.00029 0.00000 0.01500 0.01512 4.47407 R16 5.68153 -0.00199 0.00000 -0.08300 -0.08376 5.59777 R17 2.07866 -0.00055 0.00000 0.00026 0.00026 2.07893 R18 2.07721 -0.00044 0.00000 0.00029 0.00029 2.07750 R19 4.48580 -0.00015 0.00000 -0.00729 -0.00728 4.47852 A1 2.11630 0.00113 0.00000 0.00347 0.00367 2.11997 A2 2.09887 -0.00208 0.00000 -0.01407 -0.01415 2.08472 A3 2.05578 0.00091 0.00000 0.00910 0.00889 2.06467 A4 2.09048 -0.00079 0.00000 -0.00011 -0.00017 2.09032 A5 1.74442 -0.00010 0.00000 -0.00129 -0.00199 1.74243 A6 2.13779 -0.00029 0.00000 -0.01951 -0.01876 2.11903 A7 1.77565 0.00059 0.00000 -0.00173 -0.00091 1.77473 A8 1.98572 0.00085 0.00000 0.01710 0.01647 2.00219 A9 2.09290 0.00105 0.00000 0.00189 0.00173 2.09463 A10 1.71806 -0.00123 0.00000 0.01151 0.01060 1.72866 A11 2.14555 -0.00277 0.00000 -0.03419 -0.03378 2.11177 A12 1.75797 0.00123 0.00000 0.01554 0.01608 1.77405 A13 1.98315 0.00119 0.00000 0.02373 0.02326 2.00641 A14 2.10964 -0.00055 0.00000 0.00400 0.00398 2.11362 A15 2.05284 0.00195 0.00000 0.01532 0.01530 2.06814 A16 2.10614 -0.00142 0.00000 -0.01916 -0.01918 2.08696 A17 1.55125 -0.00021 0.00000 0.00941 0.00985 1.56110 A18 1.64194 0.00101 0.00000 -0.03273 -0.03164 1.61030 A19 1.90442 -0.00072 0.00000 0.00797 0.00637 1.91078 A20 1.06597 -0.00085 0.00000 0.00441 0.00502 1.07100 A21 2.01157 0.00016 0.00000 -0.00014 -0.00004 2.01153 A22 2.09615 0.00037 0.00000 0.00007 0.00002 2.09618 A23 1.31059 0.00105 0.00000 -0.00924 -0.00839 1.30220 A24 1.80553 0.00012 0.00000 -0.05365 -0.05355 1.75199 A25 2.08532 -0.00053 0.00000 0.00648 0.00640 2.09172 A26 2.12893 -0.00025 0.00000 -0.04194 -0.04142 2.08751 A27 2.33271 -0.00020 0.00000 0.03641 0.03549 2.36820 A28 1.65347 -0.00043 0.00000 0.03265 0.03133 1.68480 A29 0.78303 -0.00062 0.00000 -0.00113 -0.00014 0.78289 A30 1.91772 0.00184 0.00000 0.00993 0.00864 1.92636 A31 1.60461 -0.00086 0.00000 -0.02329 -0.02331 1.58130 A32 1.55202 -0.00071 0.00000 0.01427 0.01528 1.56730 A33 2.08578 -0.00001 0.00000 0.00501 0.00534 2.09112 A34 2.09913 -0.00020 0.00000 -0.00032 -0.00060 2.09853 A35 2.01814 0.00005 0.00000 -0.00579 -0.00572 2.01242 A36 1.25593 -0.00051 0.00000 0.00769 0.00891 1.26485 A37 1.99808 -0.00044 0.00000 0.03083 0.03022 2.02830 A38 1.31013 -0.00015 0.00000 0.02838 0.02773 1.33786 D1 2.93374 -0.00004 0.00000 0.00811 0.00781 2.94155 D2 1.01785 -0.00037 0.00000 0.01113 0.01032 1.02817 D3 -0.62340 -0.00049 0.00000 0.00493 0.00477 -0.61863 D4 -0.03671 0.00013 0.00000 0.01768 0.01758 -0.01913 D5 -1.95260 -0.00020 0.00000 0.02069 0.02010 -1.93251 D6 2.68933 -0.00032 0.00000 0.01450 0.01455 2.70388 D7 -0.02365 -0.00019 0.00000 0.00948 0.00934 -0.01431 D8 -2.98386 0.00012 0.00000 0.01053 0.01072 -2.97314 D9 2.95088 -0.00063 0.00000 -0.00204 -0.00252 2.94837 D10 -0.00933 -0.00033 0.00000 -0.00099 -0.00113 -0.01046 D11 -0.75174 -0.00066 0.00000 -0.07536 -0.07531 -0.82705 D12 -2.88853 -0.00076 0.00000 -0.07306 -0.07296 -2.96149 D13 1.37687 -0.00080 0.00000 -0.06778 -0.06757 1.30930 D14 -2.90658 0.00003 0.00000 -0.07417 -0.07409 -2.98066 D15 1.23982 -0.00007 0.00000 -0.07187 -0.07174 1.16809 D16 -0.77797 -0.00011 0.00000 -0.06659 -0.06635 -0.84432 D17 1.29606 0.00147 0.00000 0.01274 0.01300 1.30906 D18 -2.23845 0.00070 0.00000 0.00661 0.00700 -2.23145 D19 -2.94997 -0.00075 0.00000 -0.00434 -0.00387 -2.95384 D20 0.00470 -0.00071 0.00000 -0.00176 -0.00166 0.00304 D21 -1.07199 0.00029 0.00000 0.02247 0.02313 -1.04886 D22 1.88268 0.00032 0.00000 0.02505 0.02535 1.90803 D23 0.58521 0.00060 0.00000 0.01653 0.01653 0.60174 D24 -2.74330 0.00063 0.00000 0.01911 0.01874 -2.72456 D25 -3.09703 -0.00119 0.00000 -0.08446 -0.08454 3.10162 D26 -1.08572 -0.00103 0.00000 -0.08433 -0.08436 -1.17007 D27 1.06369 -0.00137 0.00000 -0.08976 -0.08980 0.97389 D28 1.33512 -0.00160 0.00000 -0.01615 -0.01650 1.31862 D29 -0.95435 -0.00011 0.00000 -0.07413 -0.07411 -1.02846 D30 1.05696 0.00005 0.00000 -0.07400 -0.07393 0.98303 D31 -3.07682 -0.00029 0.00000 -0.07943 -0.07938 3.12699 D32 -2.80539 -0.00052 0.00000 -0.00582 -0.00608 -2.81147 D33 -0.17676 -0.00055 0.00000 0.09113 0.09135 -0.08541 D34 1.64250 -0.00039 0.00000 0.07108 0.07054 1.71304 D35 -1.93659 -0.00078 0.00000 0.06681 0.06664 -1.86996 D36 -1.92550 0.00002 0.00000 0.07420 0.07489 -1.85061 D37 -0.10623 0.00017 0.00000 0.05415 0.05408 -0.05215 D38 2.59786 -0.00022 0.00000 0.04989 0.05017 2.64803 D39 1.68027 -0.00004 0.00000 0.05869 0.05909 1.73937 D40 -2.78365 0.00011 0.00000 0.03864 0.03828 -2.74536 D41 -0.07956 -0.00028 0.00000 0.03438 0.03438 -0.04518 D42 -0.60775 0.00096 0.00000 0.08235 0.08313 -0.52462 D43 1.21151 0.00111 0.00000 0.06230 0.06232 1.27383 D44 -2.36758 0.00072 0.00000 0.05804 0.05842 -2.30917 D45 -1.71946 -0.00145 0.00000 0.00668 0.00660 -1.71286 D46 -3.13452 -0.00085 0.00000 -0.03799 -0.03764 3.11102 D47 -0.57657 -0.00060 0.00000 -0.08221 -0.08321 -0.65978 D48 -2.22646 0.00018 0.00000 0.02266 0.02269 -2.20377 Item Value Threshold Converged? Maximum Force 0.007004 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.155689 0.001800 NO RMS Displacement 0.040091 0.001200 NO Predicted change in Energy=-8.716359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068944 0.049189 -0.158902 2 6 0 0.271888 -0.269323 -0.072063 3 6 0 -0.613263 2.418803 0.035319 4 6 0 -1.507862 1.374449 -0.114562 5 1 0 -1.821812 -0.753033 -0.092589 6 1 0 -2.588866 1.567413 -0.025256 7 1 0 -0.981939 3.432604 0.244923 8 1 0 0.575679 -1.314537 0.080128 9 6 0 0.222208 1.875643 1.897120 10 1 0 0.899717 2.740568 1.833324 11 1 0 -0.724891 2.059495 2.425026 12 6 0 0.727983 0.591393 1.818402 13 1 0 1.802878 0.436720 1.642499 14 1 0 0.209203 -0.239480 2.317526 15 1 0 0.390197 2.373232 -0.411472 16 1 0 1.044565 0.373983 -0.520205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380877 0.000000 3 C 2.420834 2.832145 0.000000 4 C 1.396757 2.423077 1.383273 0.000000 5 H 1.102164 2.148947 3.396688 2.150634 0.000000 6 H 2.152447 3.399956 2.152102 1.101717 2.444867 7 H 3.408540 3.921330 1.098931 2.154490 4.282389 8 H 2.149806 1.099055 3.918343 3.407300 2.468416 9 C 3.038130 2.912220 2.111714 2.700222 3.879032 10 H 3.884342 3.617197 2.371806 3.384816 4.829193 11 H 3.291867 3.557023 2.419145 2.744419 3.930894 12 C 2.726291 2.126667 2.884051 3.057536 3.458442 13 H 3.412123 2.404610 3.514173 3.863624 4.190992 14 H 2.801729 2.390597 3.598803 3.386462 3.193338 15 H 2.755732 2.666888 1.099378 2.165260 3.842941 16 H 2.168629 1.100774 2.690407 2.771347 3.109523 6 7 8 9 10 6 H 0.000000 7 H 2.476722 0.000000 8 H 4.281482 4.998868 0.000000 9 C 3.419455 2.569796 3.688312 0.000000 10 H 4.123206 2.557843 4.429737 1.100538 0.000000 11 H 3.117760 2.589276 4.309770 1.099765 1.858312 12 C 3.918313 3.670442 2.584059 1.382499 2.156077 13 H 4.831903 4.322470 2.648380 2.152638 2.481901 14 H 4.072184 4.381632 2.509183 2.156537 3.097087 15 H 3.110197 1.853613 3.725012 2.367575 2.331021 16 H 3.856303 3.747973 1.852391 2.962214 3.340779 11 12 13 14 15 11 H 0.000000 12 C 2.152710 0.000000 13 H 3.104088 1.100120 0.000000 14 H 2.483822 1.099366 1.858145 0.000000 15 H 3.063915 2.874263 3.156666 3.782387 0.000000 16 H 3.827050 2.369931 2.292653 3.021072 2.106423 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 -1.278936 -0.651703 0.294848 2 6 0 -0.438096 -1.412875 -0.492823 3 6 0 -0.327483 1.416898 -0.527382 4 6 0 -1.232402 0.744120 0.273827 5 1 0 -1.880464 -1.142690 1.077065 6 1 0 -1.805731 1.300625 1.032364 7 1 0 -0.181908 2.499053 -0.403296 8 1 0 -0.362250 -2.495896 -0.321842 9 6 0 1.466169 0.650007 0.281337 10 1 0 2.035764 1.225929 -0.463686 11 1 0 1.301738 1.159103 1.242205 12 6 0 1.445225 -0.731058 0.221978 13 1 0 1.958646 -1.251003 -0.600409 14 1 0 1.307217 -1.322541 1.138334 15 1 0 -0.036815 1.019406 -1.510308 16 1 0 -0.143057 -1.084316 -1.501141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757877 3.8573628 2.4517855 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1879628722 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111782257835 A.U. after 13 cycles Convg = 0.7465D-08 -V/T = 1.0052 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 -0.001022718 -0.000393690 0.000216005 2 6 0.001148261 0.000080665 -0.000165430 3 6 -0.001615278 -0.001092781 0.000336212 4 6 0.000578282 0.001176137 0.000459911 5 1 -0.000136183 0.000044273 -0.000074682 6 1 -0.000053299 -0.000096584 -0.000125514 7 1 0.000019389 -0.000073107 -0.000099711 8 1 0.000297600 0.000077683 0.000027013 9 6 0.000014906 0.000596484 -0.000296183 10 1 0.000088449 -0.000120785 -0.000023170 11 1 0.000054375 0.000215615 -0.000040569 12 6 0.000179623 -0.000833755 -0.000212674 13 1 0.000070714 -0.000180876 0.000300426 14 1 -0.000315443 0.000039653 -0.000081303 15 1 0.000930140 0.000333987 -0.000448127 16 1 -0.000238819 0.000227081 0.000227797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615278 RMS 0.000488932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000982951 RMS 0.000206548 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 25 26 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15476 0.00084 0.00848 0.01056 0.01128 Eigenvalues --- 0.01245 0.01350 0.01649 0.01798 0.02137 Eigenvalues --- 0.02186 0.02296 0.02881 0.02974 0.03219 Eigenvalues --- 0.03691 0.04186 0.04698 0.04842 0.05420 Eigenvalues --- 0.06096 0.06341 0.06894 0.08149 0.10490 Eigenvalues --- 0.11217 0.12624 0.14924 0.29099 0.30709 Eigenvalues --- 0.31069 0.31503 0.32705 0.32978 0.36671 Eigenvalues --- 0.37731 0.39979 0.40363 0.41469 0.46284 Eigenvalues --- 0.51584 0.57659 Eigenvectors required to have negative eigenvalues: R9 R5 R2 R14 D23 1 -0.56355 -0.46930 -0.22094 0.22067 0.21733 D24 R1 R7 D3 D46 1 0.21408 0.16929 0.16713 -0.15953 -0.14796 RFO step: Lambda0=6.078689261D-07 Lambda=-4.40542583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05680566 RMS(Int)= 0.00221016 Iteration 2 RMS(Cart)= 0.00232039 RMS(Int)= 0.00095614 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00095614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60948 0.00098 0.00000 0.00718 0.00759 2.61707 R2 2.63949 0.00026 0.00000 0.00470 0.00548 2.64497 R3 2.08279 0.00006 0.00000 -0.00146 -0.00146 2.08133 R4 2.07691 0.00001 0.00000 -0.00060 -0.00060 2.07631 R5 4.01882 -0.00021 0.00000 -0.02430 -0.02409 3.99473 R6 2.08016 -0.00011 0.00000 0.00027 0.00095 2.08111 R7 2.61401 -0.00086 0.00000 -0.00976 -0.00936 2.60465 R8 2.07668 -0.00009 0.00000 -0.00006 -0.00006 2.07662 R9 3.99056 -0.00007 0.00000 0.03391 0.03371 4.02427 R10 2.07752 0.00092 0.00000 0.01055 0.01136 2.08888 R11 2.08194 0.00003 0.00000 0.00099 0.00099 2.08293 R12 2.07972 -0.00004 0.00000 -0.00166 -0.00166 2.07806 R13 2.07825 -0.00003 0.00000 -0.00089 -0.00089 2.07736 R14 2.61254 0.00065 0.00000 0.00295 0.00344 2.61599 R15 4.47407 0.00013 0.00000 0.01268 0.01245 4.48652 R16 5.59777 -0.00010 0.00000 -0.13419 -0.13607 5.46170 R17 2.07893 0.00005 0.00000 0.00039 0.00039 2.07932 R18 2.07750 0.00008 0.00000 0.00136 0.00136 2.07886 R19 4.47852 -0.00011 0.00000 0.00183 0.00243 4.48095 A1 2.11997 -0.00024 0.00000 -0.01234 -0.01234 2.10763 A2 2.08472 0.00026 0.00000 0.01127 0.01131 2.09603 A3 2.06467 -0.00001 0.00000 0.00235 0.00223 2.06690 A4 2.09032 0.00008 0.00000 0.00720 0.00735 2.09767 A5 1.74243 -0.00007 0.00000 -0.01136 -0.01350 1.72893 A6 2.11903 -0.00003 0.00000 -0.00798 -0.00647 2.11256 A7 1.77473 -0.00011 0.00000 -0.01038 -0.00871 1.76602 A8 2.00219 0.00000 0.00000 0.00449 0.00300 2.00518 A9 2.09463 -0.00011 0.00000 -0.00056 -0.00031 2.09432 A10 1.72866 0.00012 0.00000 0.00556 0.00442 1.73308 A11 2.11177 0.00035 0.00000 0.01732 0.01801 2.12978 A12 1.77405 0.00002 0.00000 0.00131 0.00205 1.77610 A13 2.00641 -0.00024 0.00000 -0.01480 -0.01554 1.99087 A14 2.11362 0.00017 0.00000 0.00430 0.00425 2.11787 A15 2.06814 -0.00020 0.00000 -0.00773 -0.00782 2.06032 A16 2.08696 0.00005 0.00000 0.00623 0.00616 2.09313 A17 1.56110 0.00018 0.00000 0.02242 0.02296 1.58406 A18 1.61030 -0.00020 0.00000 -0.04964 -0.04666 1.56364 A19 1.91078 0.00005 0.00000 0.01504 0.01141 1.92219 A20 1.07100 0.00009 0.00000 0.00486 0.00603 1.07703 A21 2.01153 -0.00001 0.00000 0.00064 0.00101 2.01254 A22 2.09618 -0.00004 0.00000 -0.00317 -0.00280 2.09337 A23 1.30220 -0.00008 0.00000 -0.02465 -0.02289 1.27931 A24 1.75199 -0.00005 0.00000 -0.07371 -0.07393 1.67806 A25 2.09172 0.00004 0.00000 0.00728 0.00662 2.09834 A26 2.08751 -0.00001 0.00000 -0.05693 -0.05679 2.03073 A27 2.36820 0.00005 0.00000 0.04398 0.04212 2.41032 A28 1.68480 0.00009 0.00000 0.06123 0.05968 1.74448 A29 0.78289 0.00005 0.00000 0.00940 0.01075 0.79363 A30 1.92636 -0.00014 0.00000 -0.01254 -0.01501 1.91135 A31 1.58130 0.00003 0.00000 -0.00743 -0.00719 1.57411 A32 1.56730 0.00009 0.00000 0.02665 0.02870 1.59599 A33 2.09112 0.00004 0.00000 0.00429 0.00510 2.09622 A34 2.09853 -0.00003 0.00000 -0.00688 -0.00757 2.09096 A35 2.01242 0.00000 0.00000 0.00020 0.00024 2.01266 A36 1.26485 0.00011 0.00000 0.03987 0.04169 1.30654 A37 2.02830 0.00011 0.00000 0.04563 0.04363 2.07193 A38 1.33786 0.00007 0.00000 0.04018 0.03910 1.37696 D1 2.94155 -0.00005 0.00000 0.01259 0.01200 2.95355 D2 1.02817 0.00010 0.00000 0.03002 0.02883 1.05700 D3 -0.61863 0.00007 0.00000 0.02404 0.02370 -0.59493 D4 -0.01913 -0.00009 0.00000 0.00396 0.00380 -0.01533 D5 -1.93251 0.00006 0.00000 0.02139 0.02063 -1.91188 D6 2.70388 0.00003 0.00000 0.01541 0.01550 2.71938 D7 -0.01431 0.00005 0.00000 0.02163 0.02139 0.00707 D8 -2.97314 -0.00007 0.00000 0.00347 0.00376 -2.96938 D9 2.94837 0.00012 0.00000 0.03108 0.03040 2.97877 D10 -0.01046 0.00000 0.00000 0.01293 0.01277 0.00231 D11 -0.82705 -0.00015 0.00000 -0.12435 -0.12330 -0.95035 D12 -2.96149 -0.00017 0.00000 -0.12264 -0.12218 -3.08367 D13 1.30930 -0.00017 0.00000 -0.12310 -0.12268 1.18661 D14 -2.98066 -0.00017 0.00000 -0.12442 -0.12354 -3.10420 D15 1.16809 -0.00019 0.00000 -0.12272 -0.12242 1.04566 D16 -0.84432 -0.00019 0.00000 -0.12317 -0.12292 -0.96724 D17 1.30906 -0.00016 0.00000 0.00162 0.00192 1.31099 D18 -2.23145 -0.00003 0.00000 0.01334 0.01417 -2.21727 D19 -2.95384 -0.00009 0.00000 0.00311 0.00363 -2.95021 D20 0.00304 0.00001 0.00000 0.02002 0.02015 0.02319 D21 -1.04886 -0.00003 0.00000 0.00820 0.00896 -1.03989 D22 1.90803 0.00007 0.00000 0.02511 0.02548 1.93351 D23 0.60174 -0.00002 0.00000 0.00107 0.00112 0.60286 D24 -2.72456 0.00008 0.00000 0.01798 0.01763 -2.70693 D25 3.10162 0.00001 0.00000 -0.09533 -0.09546 3.00616 D26 -1.17007 0.00000 0.00000 -0.09420 -0.09447 -1.26454 D27 0.97389 -0.00003 0.00000 -0.10425 -0.10482 0.86907 D28 1.31862 0.00017 0.00000 0.00236 0.00204 1.32066 D29 -1.02846 -0.00006 0.00000 -0.09355 -0.09355 -1.12201 D30 0.98303 -0.00007 0.00000 -0.09242 -0.09255 0.89048 D31 3.12699 -0.00010 0.00000 -0.10247 -0.10290 3.02408 D32 -2.81147 0.00010 0.00000 0.00414 0.00396 -2.80751 D33 -0.08541 0.00029 0.00000 0.13242 0.13198 0.04657 D34 1.71304 0.00025 0.00000 0.11681 0.11541 1.82845 D35 -1.86996 0.00029 0.00000 0.11072 0.10977 -1.76019 D36 -1.85061 0.00006 0.00000 0.09599 0.09691 -1.75370 D37 -0.05215 0.00002 0.00000 0.08037 0.08033 0.02818 D38 2.64803 0.00005 0.00000 0.07429 0.07470 2.72273 D39 1.73937 0.00010 0.00000 0.08379 0.08423 1.82360 D40 -2.74536 0.00006 0.00000 0.06817 0.06766 -2.67770 D41 -0.04518 0.00009 0.00000 0.06209 0.06203 0.01684 D42 -0.52462 0.00002 0.00000 0.10241 0.10383 -0.42079 D43 1.27383 -0.00002 0.00000 0.08679 0.08726 1.36109 D44 -2.30917 0.00001 0.00000 0.08071 0.08163 -2.22754 D45 -1.71286 0.00010 0.00000 0.01557 0.01554 -1.69732 D46 3.11102 -0.00015 0.00000 -0.05376 -0.05313 3.05789 D47 -0.65978 -0.00019 0.00000 -0.12359 -0.12541 -0.78520 D48 -2.20377 -0.00018 0.00000 0.01245 0.01252 -2.19125 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.229985 0.001800 NO RMS Displacement 0.056789 0.001200 NO Predicted change in Energy=-2.886661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056418 0.038556 -0.158649 2 6 0 0.297322 -0.242138 -0.077877 3 6 0 -0.647119 2.417916 0.033742 4 6 0 -1.518627 1.358331 -0.098641 5 1 0 -1.793754 -0.778003 -0.107372 6 1 0 -2.603975 1.523390 -0.000108 7 1 0 -1.033069 3.421860 0.258942 8 1 0 0.639992 -1.277962 0.052016 9 6 0 0.269415 1.881039 1.879472 10 1 0 1.000858 2.694804 1.769790 11 1 0 -0.656328 2.149312 2.408127 12 6 0 0.690586 0.563036 1.836725 13 1 0 1.759285 0.328659 1.719804 14 1 0 0.087501 -0.219642 2.320353 15 1 0 0.355155 2.414342 -0.432430 16 1 0 1.045917 0.443620 -0.504676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384892 0.000000 3 C 2.421960 2.824945 0.000000 4 C 1.399659 2.420662 1.378321 0.000000 5 H 1.101391 2.158848 3.398320 2.153995 0.000000 6 H 2.150535 3.397155 2.151884 1.102240 2.442206 7 H 3.409057 3.912578 1.098897 2.149833 4.283885 8 H 2.157639 1.098738 3.913630 3.410626 2.489676 9 C 3.050658 2.887885 2.129552 2.717214 3.908289 10 H 3.873875 3.540404 2.409638 3.409545 4.836732 11 H 3.347193 3.578924 2.389547 2.766423 4.023760 12 C 2.703445 2.113921 2.912177 3.042820 3.427804 13 H 3.397194 2.386379 3.605354 3.887374 4.145764 14 H 2.742383 2.407496 3.567207 3.304720 3.121656 15 H 2.777022 2.680660 1.105388 2.176610 3.861934 16 H 2.168784 1.101279 2.655958 2.752898 3.116720 6 7 8 9 10 6 H 0.000000 7 H 2.477709 0.000000 8 H 4.286445 4.993022 0.000000 9 C 3.452116 2.587800 3.668271 0.000000 10 H 4.183249 2.635930 4.343252 1.099660 0.000000 11 H 3.159858 2.525927 4.356364 1.099294 1.857768 12 C 3.892347 3.692324 2.564570 1.384321 2.155268 13 H 4.839785 4.415795 2.572074 2.157566 2.485227 14 H 3.958123 4.331931 2.563326 2.154143 3.103439 15 H 3.120440 1.849392 3.734826 2.374164 2.312004 16 H 3.839558 3.711497 1.854325 2.890207 3.200477 11 12 13 14 15 11 H 0.000000 12 C 2.157996 0.000000 13 H 3.102217 1.100328 0.000000 14 H 2.484538 1.100088 1.859073 0.000000 15 H 3.026897 2.947696 3.309648 3.819336 0.000000 16 H 3.780403 2.371219 2.338893 3.056021 2.089526 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 -1.216837 -0.764186 0.283906 2 6 0 -0.306626 -1.421879 -0.526577 3 6 0 -0.463233 1.398628 -0.503624 4 6 0 -1.286923 0.633680 0.293971 5 1 0 -1.781552 -1.322931 1.046772 6 1 0 -1.904611 1.116071 1.069015 7 1 0 -0.406445 2.485525 -0.351947 8 1 0 -0.134029 -2.499808 -0.402061 9 6 0 1.426913 0.757346 0.238734 10 1 0 1.944180 1.310762 -0.558397 11 1 0 1.246998 1.323746 1.163541 12 6 0 1.483004 -0.625524 0.268221 13 1 0 2.066181 -1.170503 -0.489158 14 1 0 1.331059 -1.158765 1.218358 15 1 0 -0.148720 1.066853 -1.510049 16 1 0 -0.030854 -1.019342 -1.513861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746763 3.8538631 2.4554977 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1733328982 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111772173121 A.U. after 14 cycles Convg = 0.6849D-08 -V/T = 1.0052 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 0.003671266 0.001238106 -0.000366082 2 6 -0.003774281 0.000196896 -0.000000712 3 6 0.004025801 0.003195860 -0.001061801 4 6 -0.001073977 -0.003864666 -0.001390701 5 1 0.000519620 -0.000117292 0.000287998 6 1 0.000268615 0.000426338 0.000446744 7 1 -0.000250105 0.000120320 0.000242357 8 1 -0.000285851 -0.000038367 -0.000399794 9 6 0.000769745 -0.002282154 0.000359090 10 1 -0.000044118 0.000152658 -0.000258267 11 1 0.000020502 -0.000256536 0.000314810 12 6 -0.000944293 0.002630468 0.000587455 13 1 -0.000193581 0.000147624 -0.000265122 14 1 0.000337745 0.000062292 -0.000081899 15 1 -0.002927063 -0.001191754 0.001365769 16 1 -0.000120024 -0.000419793 0.000220153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025801 RMS 0.001464076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003785320 RMS 0.000640291 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15551 0.00175 0.00686 0.01023 0.01119 Eigenvalues --- 0.01227 0.01403 0.01643 0.01837 0.02094 Eigenvalues --- 0.02160 0.02319 0.02881 0.03006 0.03280 Eigenvalues --- 0.03700 0.04220 0.04716 0.04850 0.05457 Eigenvalues --- 0.06097 0.06414 0.06955 0.08375 0.10539 Eigenvalues --- 0.11335 0.12614 0.15064 0.29310 0.30758 Eigenvalues --- 0.31075 0.31532 0.32849 0.33017 0.36821 Eigenvalues --- 0.37734 0.40019 0.40404 0.41525 0.46691 Eigenvalues --- 0.52407 0.58362 Eigenvectors required to have negative eigenvalues: R9 R5 R14 R2 D23 1 -0.56912 -0.46721 0.22088 -0.22067 0.21845 D24 R7 R1 D3 D46 1 0.21218 0.17256 0.16648 -0.15953 -0.14092 RFO step: Lambda0=7.902085048D-06 Lambda=-2.37829674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01824926 RMS(Int)= 0.00023688 Iteration 2 RMS(Cart)= 0.00023542 RMS(Int)= 0.00010530 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61707 -0.00379 0.00000 -0.00555 -0.00551 2.61156 R2 2.64497 -0.00114 0.00000 -0.00423 -0.00415 2.64082 R3 2.08133 -0.00025 0.00000 0.00077 0.00077 2.08210 R4 2.07631 -0.00010 0.00000 0.00025 0.00025 2.07657 R5 3.99473 0.00061 0.00000 0.00855 0.00855 4.00328 R6 2.08111 -0.00027 0.00000 -0.00102 -0.00094 2.08018 R7 2.60465 0.00199 0.00000 0.00709 0.00713 2.61178 R8 2.07662 0.00025 0.00000 -0.00007 -0.00007 2.07655 R9 4.02427 0.00019 0.00000 -0.01804 -0.01807 4.00620 R10 2.08888 -0.00281 0.00000 -0.00939 -0.00926 2.07962 R11 2.08293 -0.00016 0.00000 -0.00082 -0.00082 2.08211 R12 2.07806 0.00011 0.00000 0.00102 0.00102 2.07908 R13 2.07736 0.00007 0.00000 0.00064 0.00064 2.07801 R14 2.61599 -0.00239 0.00000 -0.00289 -0.00283 2.61316 R15 4.48652 -0.00032 0.00000 -0.00961 -0.00964 4.47688 R16 5.46170 -0.00029 0.00000 0.04441 0.04420 5.50590 R17 2.07932 -0.00019 0.00000 -0.00018 -0.00018 2.07914 R18 2.07886 -0.00027 0.00000 -0.00081 -0.00081 2.07806 R19 4.48095 0.00016 0.00000 -0.00472 -0.00464 4.47632 A1 2.10763 0.00085 0.00000 0.00724 0.00725 2.11487 A2 2.09603 -0.00092 0.00000 -0.00780 -0.00780 2.08823 A3 2.06690 0.00006 0.00000 -0.00035 -0.00037 2.06653 A4 2.09767 -0.00016 0.00000 -0.00307 -0.00308 2.09459 A5 1.72893 0.00004 0.00000 0.00500 0.00476 1.73369 A6 2.11256 0.00008 0.00000 0.00269 0.00283 2.11539 A7 1.76602 0.00038 0.00000 0.00797 0.00815 1.77418 A8 2.00518 -0.00002 0.00000 -0.00223 -0.00235 2.00283 A9 2.09432 0.00042 0.00000 -0.00003 -0.00001 2.09431 A10 1.73308 -0.00046 0.00000 0.00119 0.00111 1.73418 A11 2.12978 -0.00110 0.00000 -0.01457 -0.01449 2.11529 A12 1.77610 -0.00001 0.00000 -0.00268 -0.00262 1.77348 A13 1.99087 0.00068 0.00000 0.01288 0.01279 2.00366 A14 2.11787 -0.00049 0.00000 -0.00292 -0.00293 2.11493 A15 2.06032 0.00076 0.00000 0.00617 0.00614 2.06646 A16 2.09313 -0.00031 0.00000 -0.00487 -0.00489 2.08824 A17 1.58406 -0.00043 0.00000 -0.00932 -0.00930 1.57476 A18 1.56364 0.00053 0.00000 0.01935 0.01968 1.58332 A19 1.92219 -0.00015 0.00000 -0.00235 -0.00272 1.91947 A20 1.07703 -0.00039 0.00000 -0.00004 0.00004 1.07707 A21 2.01254 0.00004 0.00000 -0.00059 -0.00059 2.01195 A22 2.09337 0.00015 0.00000 0.00067 0.00071 2.09408 A23 1.27931 0.00029 0.00000 0.00729 0.00748 1.28679 A24 1.67806 0.00004 0.00000 0.02179 0.02175 1.69981 A25 2.09834 -0.00017 0.00000 -0.00316 -0.00322 2.09512 A26 2.03073 0.00000 0.00000 0.02341 0.02337 2.05410 A27 2.41032 -0.00010 0.00000 -0.00664 -0.00694 2.40337 A28 1.74448 -0.00022 0.00000 -0.02062 -0.02071 1.72377 A29 0.79363 -0.00026 0.00000 -0.00418 -0.00406 0.78958 A30 1.91135 0.00040 0.00000 0.00705 0.00680 1.91816 A31 1.57411 -0.00019 0.00000 -0.00019 -0.00017 1.57394 A32 1.59599 -0.00016 0.00000 -0.00911 -0.00889 1.58710 A33 2.09622 -0.00006 0.00000 -0.00207 -0.00199 2.09423 A34 2.09096 0.00002 0.00000 0.00336 0.00329 2.09425 A35 2.01266 0.00001 0.00000 -0.00062 -0.00062 2.01204 A36 1.30654 -0.00019 0.00000 -0.01752 -0.01735 1.28919 A37 2.07193 -0.00026 0.00000 -0.01263 -0.01291 2.05902 A38 1.37696 -0.00007 0.00000 -0.01113 -0.01124 1.36571 D1 2.95355 0.00024 0.00000 -0.00109 -0.00114 2.95240 D2 1.05700 -0.00019 0.00000 -0.01298 -0.01308 1.04391 D3 -0.59493 -0.00007 0.00000 -0.00907 -0.00909 -0.60402 D4 -0.01533 0.00032 0.00000 0.00513 0.00510 -0.01022 D5 -1.91188 -0.00010 0.00000 -0.00676 -0.00684 -1.91871 D6 2.71938 0.00002 0.00000 -0.00285 -0.00284 2.71654 D7 0.00707 -0.00009 0.00000 -0.00608 -0.00611 0.00097 D8 -2.96938 0.00021 0.00000 0.00551 0.00556 -2.96382 D9 2.97877 -0.00027 0.00000 -0.01293 -0.01301 2.96576 D10 0.00231 0.00003 0.00000 -0.00134 -0.00134 0.00097 D11 -0.95035 0.00005 0.00000 0.04076 0.04087 -0.90948 D12 -3.08367 0.00010 0.00000 0.04149 0.04154 -3.04213 D13 1.18661 0.00010 0.00000 0.04225 0.04229 1.22890 D14 -3.10420 0.00009 0.00000 0.03976 0.03984 -3.06436 D15 1.04566 0.00014 0.00000 0.04049 0.04051 1.08617 D16 -0.96724 0.00014 0.00000 0.04126 0.04125 -0.92599 D17 1.31099 0.00041 0.00000 -0.00183 -0.00177 1.30922 D18 -2.21727 0.00009 0.00000 -0.00967 -0.00957 -2.22684 D19 -2.95021 0.00014 0.00000 0.00004 0.00008 -2.95013 D20 0.02319 -0.00007 0.00000 -0.01073 -0.01071 0.01248 D21 -1.03989 -0.00002 0.00000 -0.00243 -0.00236 -1.04226 D22 1.93351 -0.00023 0.00000 -0.01321 -0.01315 1.92036 D23 0.60286 -0.00005 0.00000 0.00200 0.00198 0.60484 D24 -2.70693 -0.00026 0.00000 -0.00877 -0.00881 -2.71573 D25 3.00616 -0.00029 0.00000 0.02724 0.02722 3.03338 D26 -1.26454 -0.00024 0.00000 0.02688 0.02678 -1.23776 D27 0.86907 -0.00023 0.00000 0.03122 0.03117 0.90024 D28 1.32066 -0.00058 0.00000 -0.00256 -0.00256 1.31810 D29 -1.12201 0.00000 0.00000 0.02673 0.02673 -1.09528 D30 0.89048 0.00005 0.00000 0.02638 0.02629 0.91677 D31 3.02408 0.00006 0.00000 0.03071 0.03069 3.05477 D32 -2.80751 -0.00030 0.00000 -0.00307 -0.00304 -2.81055 D33 0.04657 -0.00049 0.00000 -0.04114 -0.04123 0.00534 D34 1.82845 -0.00049 0.00000 -0.03768 -0.03786 1.79059 D35 -1.76019 -0.00057 0.00000 -0.03613 -0.03629 -1.79647 D36 -1.75370 0.00008 0.00000 -0.02814 -0.02803 -1.78173 D37 0.02818 0.00008 0.00000 -0.02467 -0.02467 0.00351 D38 2.72273 0.00000 0.00000 -0.02312 -0.02309 2.69964 D39 1.82360 -0.00001 0.00000 -0.01992 -0.01987 1.80373 D40 -2.67770 0.00000 0.00000 -0.01646 -0.01650 -2.69421 D41 0.01684 -0.00009 0.00000 -0.01491 -0.01493 0.00192 D42 -0.42079 0.00030 0.00000 -0.03103 -0.03083 -0.45162 D43 1.36109 0.00030 0.00000 -0.02756 -0.02747 1.33363 D44 -2.22754 0.00022 0.00000 -0.02601 -0.02589 -2.25343 D45 -1.69732 -0.00030 0.00000 -0.00169 -0.00170 -1.69902 D46 3.05789 0.00026 0.00000 0.02080 0.02082 3.07871 D47 -0.78520 0.00028 0.00000 0.05009 0.05000 -0.73519 D48 -2.19125 0.00050 0.00000 0.00297 0.00299 -2.18826 Item Value Threshold Converged? Maximum Force 0.003785 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.070759 0.001800 NO RMS Displacement 0.018246 0.001200 NO Predicted change in Energy=-1.190452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058411 0.042972 -0.161705 2 6 0 0.289066 -0.251716 -0.076076 3 6 0 -0.635488 2.418833 0.036347 4 6 0 -1.515302 1.362442 -0.105598 5 1 0 -1.798940 -0.770916 -0.105488 6 1 0 -2.598468 1.538165 -0.006361 7 1 0 -1.016705 3.425184 0.258671 8 1 0 0.616771 -1.292102 0.057059 9 6 0 0.253461 1.881321 1.884373 10 1 0 0.968719 2.711578 1.786799 11 1 0 -0.676954 2.123412 2.418144 12 6 0 0.700799 0.573943 1.830904 13 1 0 1.772206 0.364433 1.694134 14 1 0 0.124945 -0.224541 2.320870 15 1 0 0.363017 2.395097 -0.425711 16 1 0 1.048026 0.419014 -0.507147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381979 0.000000 3 C 2.421323 2.828298 0.000000 4 C 1.397462 2.421182 1.382094 0.000000 5 H 1.101798 2.151790 3.398270 2.152131 0.000000 6 H 2.152094 3.397997 2.151904 1.101805 2.445593 7 H 3.408491 3.916208 1.098862 2.153182 4.283895 8 H 2.153256 1.098872 3.916583 3.408636 2.476634 9 C 3.047452 2.897321 2.119988 2.712516 3.899520 10 H 3.876516 3.565577 2.392334 3.401719 4.834092 11 H 3.336069 3.577088 2.400407 2.766076 4.000588 12 C 2.710579 2.118445 2.899951 3.046781 3.436125 13 H 3.399980 2.390185 3.572927 3.878500 4.157011 14 H 2.763163 2.402712 3.575574 3.331167 3.144371 15 H 2.760914 2.670830 1.100487 2.167240 3.847108 16 H 2.167444 1.100783 2.669996 2.760788 3.111669 6 7 8 9 10 6 H 0.000000 7 H 2.476501 0.000000 8 H 4.283946 4.996166 0.000000 9 C 3.438914 2.576769 3.679902 0.000000 10 H 4.161387 2.605056 4.375536 1.100200 0.000000 11 H 3.148485 2.544281 4.349044 1.099633 1.858164 12 C 3.897490 3.681211 2.575987 1.382826 2.154810 13 H 4.834472 4.382553 2.599837 2.154930 2.482593 14 H 3.992507 4.344711 2.550769 2.154460 3.101286 15 H 3.111363 1.852860 3.727317 2.369062 2.315650 16 H 3.847103 3.726480 1.852627 2.913595 3.244121 11 12 13 14 15 11 H 0.000000 12 C 2.154973 0.000000 13 H 3.101061 1.100233 0.000000 14 H 2.483019 1.099659 1.858267 0.000000 15 H 3.040208 2.919420 3.256248 3.803010 0.000000 16 H 3.799718 2.368766 2.317984 3.043669 2.093030 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 -1.252042 -0.704371 0.285944 2 6 0 -0.376772 -1.414922 -0.513359 3 6 0 -0.390369 1.413343 -0.511309 4 6 0 -1.258399 0.693076 0.287391 5 1 0 -1.838134 -1.231937 1.055442 6 1 0 -1.848538 1.213632 1.058580 7 1 0 -0.282925 2.497444 -0.367513 8 1 0 -0.260941 -2.498670 -0.373391 9 6 0 1.453860 0.696981 0.250266 10 1 0 1.996030 1.246420 -0.533704 11 1 0 1.297082 1.249506 1.187992 12 6 0 1.458285 -0.685832 0.253977 13 1 0 2.006688 -1.236135 -0.525083 14 1 0 1.303145 -1.233496 1.194852 15 1 0 -0.095859 1.048292 -1.506836 16 1 0 -0.083929 -1.044703 -1.507795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769529 3.8579015 2.4541107 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2002453459 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655489187 A.U. after 13 cycles Convg = 0.4406D-08 -V/T = 1.0052 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 0.000018566 0.000026441 -0.000001247 2 6 -0.000047370 0.000043802 -0.000015739 3 6 -0.000259512 -0.000267469 0.000072508 4 6 0.000143402 0.000136513 0.000057253 5 1 -0.000016570 -0.000010073 0.000006471 6 1 -0.000012021 0.000002347 0.000003288 7 1 0.000029771 0.000006124 -0.000038529 8 1 -0.000010563 0.000003560 0.000020440 9 6 -0.000112947 0.000178977 -0.000066687 10 1 -0.000004691 0.000012904 0.000001487 11 1 0.000017949 -0.000037987 0.000047818 12 6 0.000008835 -0.000119692 -0.000039107 13 1 -0.000003817 -0.000008201 -0.000023804 14 1 0.000025034 -0.000015237 0.000005875 15 1 0.000170687 0.000083168 -0.000040737 16 1 0.000053248 -0.000035176 0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267469 RMS 0.000080164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188329 RMS 0.000031999 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15559 0.00166 0.00714 0.01028 0.01119 Eigenvalues --- 0.01225 0.01473 0.01657 0.01843 0.02047 Eigenvalues --- 0.02179 0.02338 0.02880 0.03002 0.03251 Eigenvalues --- 0.03701 0.04187 0.04710 0.04844 0.05448 Eigenvalues --- 0.06102 0.06411 0.06910 0.08518 0.10508 Eigenvalues --- 0.11379 0.12598 0.15029 0.29370 0.30762 Eigenvalues --- 0.31080 0.31547 0.32851 0.33041 0.36913 Eigenvalues --- 0.37733 0.40039 0.40404 0.41568 0.46839 Eigenvalues --- 0.52502 0.58581 Eigenvectors required to have negative eigenvalues: R9 R5 R14 R2 D23 1 -0.57328 -0.46485 0.22089 -0.21969 0.21652 D24 R7 R1 D3 D46 1 0.20844 0.16853 0.16639 -0.15935 -0.14206 RFO step: Lambda0=1.113457147D-08 Lambda=-2.29189958D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288345 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00003 0.00000 -0.00031 -0.00031 2.61125 R2 2.64082 -0.00002 0.00000 0.00000 0.00000 2.64082 R3 2.08210 0.00002 0.00000 0.00010 0.00010 2.08220 R4 2.07657 0.00000 0.00000 0.00006 0.00006 2.07663 R5 4.00328 -0.00006 0.00000 0.00166 0.00166 4.00494 R6 2.08018 0.00001 0.00000 -0.00003 -0.00003 2.08015 R7 2.61178 -0.00019 0.00000 -0.00081 -0.00081 2.61097 R8 2.07655 -0.00001 0.00000 0.00008 0.00008 2.07663 R9 4.00620 -0.00004 0.00000 -0.00206 -0.00206 4.00414 R10 2.07962 0.00013 0.00000 0.00079 0.00079 2.08041 R11 2.08211 0.00001 0.00000 0.00011 0.00011 2.08222 R12 2.07908 0.00001 0.00000 0.00008 0.00008 2.07916 R13 2.07801 0.00000 0.00000 0.00003 0.00003 2.07803 R14 2.61316 0.00011 0.00000 0.00024 0.00024 2.61341 R15 4.47688 0.00001 0.00000 -0.00075 -0.00075 4.47613 R16 5.50590 0.00004 0.00000 0.00655 0.00655 5.51245 R17 2.07914 0.00000 0.00000 -0.00002 -0.00002 2.07912 R18 2.07806 0.00000 0.00000 -0.00007 -0.00007 2.07798 R19 4.47632 -0.00002 0.00000 -0.00100 -0.00100 4.47531 A1 2.11487 -0.00001 0.00000 0.00004 0.00004 2.11491 A2 2.08823 0.00001 0.00000 -0.00005 -0.00005 2.08818 A3 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 A4 2.09459 0.00001 0.00000 -0.00049 -0.00049 2.09410 A5 1.73369 -0.00001 0.00000 0.00060 0.00059 1.73428 A6 2.11539 0.00001 0.00000 0.00115 0.00116 2.11654 A7 1.77418 -0.00002 0.00000 -0.00019 -0.00019 1.77399 A8 2.00283 -0.00001 0.00000 -0.00029 -0.00029 2.00254 A9 2.09431 -0.00001 0.00000 -0.00008 -0.00008 2.09423 A10 1.73418 0.00001 0.00000 0.00003 0.00003 1.73421 A11 2.11529 0.00008 0.00000 0.00109 0.00109 2.11637 A12 1.77348 0.00000 0.00000 0.00062 0.00062 1.77411 A13 2.00366 -0.00007 0.00000 -0.00141 -0.00141 2.00225 A14 2.11493 0.00004 0.00000 0.00006 0.00006 2.11500 A15 2.06646 -0.00002 0.00000 -0.00015 -0.00015 2.06631 A16 2.08824 -0.00002 0.00000 0.00005 0.00005 2.08829 A17 1.57476 0.00002 0.00000 -0.00105 -0.00105 1.57371 A18 1.58332 0.00001 0.00000 0.00362 0.00362 1.58695 A19 1.91947 -0.00003 0.00000 -0.00088 -0.00089 1.91859 A20 1.07707 0.00000 0.00000 -0.00036 -0.00035 1.07671 A21 2.01195 0.00000 0.00000 0.00007 0.00006 2.01201 A22 2.09408 0.00001 0.00000 0.00005 0.00005 2.09414 A23 1.28679 -0.00003 0.00000 0.00026 0.00026 1.28705 A24 1.69981 0.00001 0.00000 0.00345 0.00345 1.70326 A25 2.09512 -0.00001 0.00000 -0.00078 -0.00078 2.09433 A26 2.05410 0.00004 0.00000 0.00430 0.00430 2.05840 A27 2.40337 0.00001 0.00000 -0.00104 -0.00105 2.40232 A28 1.72377 0.00000 0.00000 -0.00268 -0.00268 1.72108 A29 0.78958 0.00001 0.00000 -0.00008 -0.00008 0.78950 A30 1.91816 -0.00001 0.00000 0.00078 0.00077 1.91893 A31 1.57394 0.00000 0.00000 -0.00008 -0.00008 1.57386 A32 1.58710 0.00000 0.00000 -0.00157 -0.00157 1.58554 A33 2.09423 0.00001 0.00000 -0.00009 -0.00009 2.09414 A34 2.09425 0.00001 0.00000 0.00055 0.00055 2.09480 A35 2.01204 -0.00001 0.00000 -0.00013 -0.00013 2.01191 A36 1.28919 -0.00001 0.00000 -0.00274 -0.00274 1.28645 A37 2.05902 0.00000 0.00000 -0.00222 -0.00222 2.05679 A38 1.36571 -0.00002 0.00000 -0.00147 -0.00147 1.36424 D1 2.95240 -0.00001 0.00000 -0.00132 -0.00133 2.95108 D2 1.04391 0.00002 0.00000 -0.00131 -0.00131 1.04260 D3 -0.60402 0.00000 0.00000 -0.00035 -0.00035 -0.60437 D4 -0.01022 -0.00001 0.00000 -0.00133 -0.00133 -0.01155 D5 -1.91871 0.00002 0.00000 -0.00131 -0.00132 -1.92003 D6 2.71654 0.00000 0.00000 -0.00036 -0.00036 2.71618 D7 0.00097 0.00000 0.00000 -0.00105 -0.00105 -0.00009 D8 -2.96382 -0.00001 0.00000 -0.00082 -0.00082 -2.96464 D9 2.96576 0.00000 0.00000 -0.00105 -0.00106 2.96470 D10 0.00097 -0.00001 0.00000 -0.00082 -0.00082 0.00015 D11 -0.90948 0.00001 0.00000 0.00583 0.00583 -0.90365 D12 -3.04213 0.00000 0.00000 0.00579 0.00579 -3.03634 D13 1.22890 0.00002 0.00000 0.00594 0.00594 1.23484 D14 -3.06436 0.00001 0.00000 0.00621 0.00621 -3.05815 D15 1.08617 0.00001 0.00000 0.00617 0.00617 1.09235 D16 -0.92599 0.00002 0.00000 0.00632 0.00632 -0.91966 D17 1.30922 -0.00003 0.00000 -0.00071 -0.00071 1.30851 D18 -2.22684 -0.00001 0.00000 0.00015 0.00015 -2.22669 D19 -2.95013 -0.00003 0.00000 -0.00167 -0.00167 -2.95180 D20 0.01248 -0.00001 0.00000 -0.00193 -0.00193 0.01055 D21 -1.04226 -0.00002 0.00000 -0.00093 -0.00092 -1.04318 D22 1.92036 -0.00001 0.00000 -0.00118 -0.00118 1.91917 D23 0.60484 -0.00001 0.00000 -0.00022 -0.00022 0.60462 D24 -2.71573 0.00000 0.00000 -0.00048 -0.00048 -2.71621 D25 3.03338 0.00001 0.00000 0.00481 0.00481 3.03819 D26 -1.23776 0.00001 0.00000 0.00490 0.00489 -1.23287 D27 0.90024 0.00000 0.00000 0.00541 0.00541 0.90565 D28 1.31810 0.00001 0.00000 0.00029 0.00029 1.31838 D29 -1.09528 0.00000 0.00000 0.00494 0.00494 -1.09033 D30 0.91677 0.00000 0.00000 0.00503 0.00503 0.92180 D31 3.05477 -0.00001 0.00000 0.00554 0.00554 3.06031 D32 -2.81055 0.00001 0.00000 0.00042 0.00042 -2.81013 D33 0.00534 0.00001 0.00000 -0.00646 -0.00646 -0.00112 D34 1.79059 0.00001 0.00000 -0.00609 -0.00609 1.78449 D35 -1.79647 0.00002 0.00000 -0.00529 -0.00529 -1.80177 D36 -1.78173 0.00000 0.00000 -0.00458 -0.00458 -1.78631 D37 0.00351 -0.00001 0.00000 -0.00421 -0.00421 -0.00069 D38 2.69964 0.00000 0.00000 -0.00341 -0.00341 2.69623 D39 1.80373 0.00001 0.00000 -0.00289 -0.00289 1.80084 D40 -2.69421 0.00000 0.00000 -0.00252 -0.00252 -2.69673 D41 0.00192 0.00001 0.00000 -0.00172 -0.00172 0.00019 D42 -0.45162 -0.00003 0.00000 -0.00577 -0.00577 -0.45738 D43 1.33363 -0.00004 0.00000 -0.00540 -0.00540 1.32823 D44 -2.25343 -0.00003 0.00000 -0.00460 -0.00460 -2.25803 D45 -1.69902 0.00004 0.00000 0.00018 0.00018 -1.69884 D46 3.07871 0.00002 0.00000 0.00334 0.00334 3.08204 D47 -0.73519 0.00004 0.00000 0.00848 0.00847 -0.72672 D48 -2.18826 -0.00003 0.00000 -0.00062 -0.00062 -2.18888 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.011522 0.001800 NO RMS Displacement 0.002884 0.001200 NO Predicted change in Energy=-1.140565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059321 0.043227 -0.161683 2 6 0 0.287641 -0.253059 -0.076105 3 6 0 -0.633960 2.418311 0.036431 4 6 0 -1.514623 1.363271 -0.106118 5 1 0 -1.800845 -0.769795 -0.105002 6 1 0 -2.597718 1.540191 -0.007609 7 1 0 -1.014389 3.425448 0.256761 8 1 0 0.613518 -1.293838 0.058713 9 6 0 0.250962 1.881292 1.885283 10 1 0 0.963597 2.714097 1.789759 11 1 0 -0.679970 2.118856 2.420215 12 6 0 0.702618 0.575340 1.829961 13 1 0 1.774310 0.369625 1.689791 14 1 0 0.131042 -0.225755 2.320588 15 1 0 0.365610 2.394334 -0.424309 16 1 0 1.048269 0.415574 -0.507459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381816 0.000000 3 C 2.420993 2.828115 0.000000 4 C 1.397463 2.421069 1.381665 0.000000 5 H 1.101851 2.151657 3.397888 2.152183 0.000000 6 H 2.152047 3.397901 2.151599 1.101862 2.445512 7 H 3.408304 3.916311 1.098906 2.152787 4.283626 8 H 2.152837 1.098905 3.916216 3.408281 2.475999 9 C 3.047195 2.898938 2.118899 2.711331 3.898642 10 H 3.877354 3.569647 2.390363 3.400096 4.834228 11 H 3.334418 3.576851 2.402960 2.765848 3.997172 12 C 2.711867 2.119325 2.898229 3.047195 3.438139 13 H 3.400582 2.390880 3.567980 3.876816 4.159482 14 H 2.766041 2.401958 3.576826 3.334984 3.148278 15 H 2.761721 2.671331 1.100907 2.167859 3.848012 16 H 2.167980 1.100768 2.671455 2.761814 3.111996 6 7 8 9 10 6 H 0.000000 7 H 2.476089 0.000000 8 H 4.283474 4.996095 0.000000 9 C 3.437203 2.576357 3.680931 0.000000 10 H 4.158311 2.601640 4.379797 1.100244 0.000000 11 H 3.147529 2.549423 4.346985 1.099647 1.858252 12 C 3.898694 3.680515 2.576642 1.382954 2.154996 13 H 4.833841 4.378182 2.602876 2.154981 2.482700 14 H 3.998149 4.347721 2.547481 2.154882 3.101235 15 H 3.111994 1.852417 3.727919 2.368664 2.315585 16 H 3.848095 3.727993 1.852471 2.917061 3.250783 11 12 13 14 15 11 H 0.000000 12 C 2.154620 0.000000 13 H 3.101100 1.100223 0.000000 14 H 2.482914 1.099621 1.858148 0.000000 15 H 3.043097 2.916170 3.248584 3.801887 0.000000 16 H 3.802533 2.368235 2.314553 3.041457 2.094858 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 -1.256363 -0.696905 0.286667 2 6 0 -0.385789 -1.413745 -0.511867 3 6 0 -0.381500 1.414366 -0.512305 4 6 0 -1.254211 0.700556 0.286350 5 1 0 -1.845460 -1.219958 1.057028 6 1 0 -1.841657 1.225551 1.056666 7 1 0 -0.268838 2.498274 -0.370721 8 1 0 -0.275984 -2.497816 -0.369293 9 6 0 1.456886 0.689638 0.252441 10 1 0 2.002385 1.239310 -0.529115 11 1 0 1.302913 1.239065 1.192465 12 6 0 1.455276 -0.693315 0.251677 13 1 0 1.998938 -1.243387 -0.530846 14 1 0 1.299884 -1.243847 1.190791 15 1 0 -0.087477 1.047052 -1.507608 16 1 0 -0.090497 -1.047804 -1.507146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772751 3.8579273 2.4540319 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998972345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654845343 A.U. after 12 cycles Convg = 0.4715D-08 -V/T = 1.0052 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 -0.000039539 0.000018682 -0.000002239 2 6 0.000095084 -0.000062374 0.000030233 3 6 0.000213576 0.000263362 -0.000003590 4 6 -0.000168572 -0.000211782 -0.000005504 5 1 -0.000001372 0.000014389 0.000004622 6 1 0.000005279 0.000001609 -0.000005740 7 1 0.000004580 0.000005182 0.000024278 8 1 0.000015654 0.000002969 -0.000000614 9 6 0.000005530 -0.000015073 -0.000004815 10 1 -0.000008979 -0.000005499 0.000007686 11 1 -0.000010070 0.000014205 -0.000039919 12 6 0.000002218 -0.000020551 -0.000035799 13 1 0.000002755 0.000000086 0.000009670 14 1 -0.000014566 0.000012651 0.000011080 15 1 -0.000072819 -0.000024973 0.000034886 16 1 -0.000028757 0.000007115 -0.000024237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263362 RMS 0.000067468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000241222 RMS 0.000028963 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15685 0.00157 0.00838 0.01067 0.01105 Eigenvalues --- 0.01238 0.01536 0.01628 0.01863 0.02024 Eigenvalues --- 0.02201 0.02357 0.02876 0.03006 0.03232 Eigenvalues --- 0.03716 0.04248 0.04705 0.04855 0.05447 Eigenvalues --- 0.06126 0.06401 0.06922 0.08603 0.10507 Eigenvalues --- 0.11380 0.12523 0.14946 0.29444 0.30763 Eigenvalues --- 0.31085 0.31556 0.32857 0.33087 0.37086 Eigenvalues --- 0.37733 0.40079 0.40413 0.41650 0.47304 Eigenvalues --- 0.52549 0.58715 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 R2 1 -0.57839 -0.46402 0.22132 0.21767 -0.21685 D24 R1 R7 D3 D6 1 0.21136 0.16564 0.16507 -0.16089 -0.13763 RFO step: Lambda0=4.802540174D-08 Lambda=-4.71356628D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047769 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00008 0.00000 0.00011 0.00011 2.61136 R2 2.64082 0.00000 0.00000 0.00003 0.00003 2.64085 R3 2.08220 -0.00001 0.00000 -0.00003 -0.00003 2.08216 R4 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R5 4.00494 -0.00001 0.00000 -0.00001 -0.00001 4.00493 R6 2.08015 0.00000 0.00000 -0.00004 -0.00004 2.08011 R7 2.61097 0.00024 0.00000 0.00047 0.00047 2.61144 R8 2.07663 0.00001 0.00000 -0.00004 -0.00004 2.07659 R9 4.00414 -0.00003 0.00000 0.00052 0.00052 4.00466 R10 2.08041 -0.00006 0.00000 -0.00028 -0.00028 2.08013 R11 2.08222 -0.00001 0.00000 -0.00005 -0.00005 2.08217 R12 2.07916 -0.00001 0.00000 -0.00005 -0.00005 2.07911 R13 2.07803 -0.00001 0.00000 -0.00003 -0.00003 2.07800 R14 2.61341 0.00001 0.00000 -0.00008 -0.00008 2.61332 R15 4.47613 -0.00001 0.00000 -0.00015 -0.00015 4.47597 R16 5.51245 0.00002 0.00000 -0.00040 -0.00040 5.51205 R17 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R18 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 R19 4.47531 0.00000 0.00000 0.00071 0.00071 4.47602 A1 2.11491 0.00002 0.00000 0.00015 0.00015 2.11507 A2 2.08818 0.00000 0.00000 0.00005 0.00005 2.08823 A3 2.06654 -0.00002 0.00000 -0.00022 -0.00022 2.06632 A4 2.09410 0.00000 0.00000 0.00026 0.00026 2.09436 A5 1.73428 -0.00002 0.00000 -0.00046 -0.00046 1.73382 A6 2.11654 0.00000 0.00000 -0.00033 -0.00033 2.11622 A7 1.77399 0.00001 0.00000 -0.00008 -0.00008 1.77391 A8 2.00254 0.00000 0.00000 0.00012 0.00012 2.00266 A9 2.09423 0.00002 0.00000 0.00015 0.00015 2.09438 A10 1.73421 -0.00004 0.00000 -0.00042 -0.00043 1.73379 A11 2.11637 -0.00004 0.00000 -0.00025 -0.00025 2.11613 A12 1.77411 0.00000 0.00000 -0.00029 -0.00029 1.77381 A13 2.00225 0.00003 0.00000 0.00049 0.00049 2.00274 A14 2.11500 -0.00002 0.00000 0.00003 0.00003 2.11502 A15 2.06631 0.00001 0.00000 0.00008 0.00008 2.06638 A16 2.08829 0.00001 0.00000 -0.00009 -0.00009 2.08820 A17 1.57371 -0.00002 0.00000 0.00013 0.00013 1.57383 A18 1.58695 -0.00002 0.00000 -0.00113 -0.00113 1.58582 A19 1.91859 0.00003 0.00000 0.00022 0.00022 1.91880 A20 1.07671 0.00003 0.00000 0.00002 0.00002 1.07673 A21 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01200 A22 2.09414 0.00000 0.00000 0.00010 0.00010 2.09424 A23 1.28705 0.00000 0.00000 0.00013 0.00013 1.28718 A24 1.70326 0.00001 0.00000 -0.00023 -0.00023 1.70303 A25 2.09433 0.00000 0.00000 0.00022 0.00022 2.09456 A26 2.05840 -0.00003 0.00000 -0.00118 -0.00118 2.05722 A27 2.40232 0.00000 0.00000 -0.00051 -0.00051 2.40182 A28 1.72108 0.00002 0.00000 0.00033 0.00033 1.72142 A29 0.78950 0.00002 0.00000 -0.00007 -0.00007 0.78943 A30 1.91893 0.00002 0.00000 -0.00004 -0.00004 1.91889 A31 1.57386 0.00000 0.00000 0.00008 0.00008 1.57394 A32 1.58554 0.00000 0.00000 0.00015 0.00015 1.58569 A33 2.09414 -0.00001 0.00000 0.00006 0.00006 2.09420 A34 2.09480 -0.00001 0.00000 -0.00023 -0.00023 2.09457 A35 2.01191 0.00001 0.00000 0.00010 0.00010 2.01201 A36 1.28645 0.00000 0.00000 0.00059 0.00059 1.28705 A37 2.05679 0.00000 0.00000 0.00021 0.00021 2.05700 A38 1.36424 0.00000 0.00000 0.00011 0.00011 1.36435 D1 2.95108 -0.00001 0.00000 0.00007 0.00007 2.95115 D2 1.04260 -0.00001 0.00000 0.00038 0.00038 1.04298 D3 -0.60437 0.00000 0.00000 0.00026 0.00026 -0.60411 D4 -0.01155 0.00000 0.00000 0.00022 0.00022 -0.01133 D5 -1.92003 0.00000 0.00000 0.00053 0.00053 -1.91950 D6 2.71618 0.00001 0.00000 0.00041 0.00041 2.71659 D7 -0.00009 0.00001 0.00000 0.00009 0.00009 0.00000 D8 -2.96464 0.00001 0.00000 -0.00001 -0.00001 -2.96464 D9 2.96470 0.00000 0.00000 -0.00003 -0.00003 2.96467 D10 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D11 -0.90365 -0.00001 0.00000 -0.00083 -0.00083 -0.90448 D12 -3.03634 -0.00001 0.00000 -0.00092 -0.00092 -3.03726 D13 1.23484 -0.00002 0.00000 -0.00102 -0.00102 1.23382 D14 -3.05815 -0.00001 0.00000 -0.00092 -0.00092 -3.05907 D15 1.09235 -0.00001 0.00000 -0.00101 -0.00101 1.09133 D16 -0.91966 -0.00002 0.00000 -0.00111 -0.00111 -0.92078 D17 1.30851 -0.00001 0.00000 -0.00015 -0.00015 1.30836 D18 -2.22669 0.00000 0.00000 0.00007 0.00007 -2.22662 D19 -2.95180 0.00002 0.00000 0.00058 0.00058 -2.95122 D20 0.01055 0.00002 0.00000 0.00069 0.00069 0.01124 D21 -1.04318 0.00000 0.00000 0.00000 0.00000 -1.04318 D22 1.91917 0.00000 0.00000 0.00011 0.00011 1.91928 D23 0.60462 0.00000 0.00000 -0.00063 -0.00063 0.60399 D24 -2.71621 -0.00001 0.00000 -0.00052 -0.00052 -2.71673 D25 3.03819 0.00000 0.00000 -0.00038 -0.00038 3.03780 D26 -1.23287 0.00000 0.00000 -0.00040 -0.00041 -1.23327 D27 0.90565 0.00000 0.00000 -0.00060 -0.00060 0.90504 D28 1.31838 -0.00002 0.00000 -0.00005 -0.00005 1.31833 D29 -1.09033 0.00001 0.00000 -0.00047 -0.00047 -1.09081 D30 0.92180 0.00001 0.00000 -0.00050 -0.00050 0.92130 D31 3.06031 0.00001 0.00000 -0.00069 -0.00069 3.05962 D32 -2.81013 -0.00001 0.00000 -0.00014 -0.00014 -2.81028 D33 -0.00112 -0.00001 0.00000 0.00080 0.00080 -0.00032 D34 1.78449 0.00000 0.00000 0.00090 0.00090 1.78539 D35 -1.80177 -0.00001 0.00000 0.00075 0.00075 -1.80102 D36 -1.78631 0.00000 0.00000 0.00044 0.00044 -1.78587 D37 -0.00069 0.00000 0.00000 0.00054 0.00054 -0.00015 D38 2.69623 -0.00001 0.00000 0.00039 0.00039 2.69662 D39 1.80084 -0.00001 0.00000 -0.00037 -0.00037 1.80048 D40 -2.69673 0.00000 0.00000 -0.00026 -0.00026 -2.69699 D41 0.00019 -0.00001 0.00000 -0.00041 -0.00041 -0.00022 D42 -0.45738 0.00001 0.00000 0.00078 0.00078 -0.45661 D43 1.32823 0.00002 0.00000 0.00088 0.00088 1.32911 D44 -2.25803 0.00001 0.00000 0.00073 0.00073 -2.25730 D45 -1.69884 -0.00004 0.00000 -0.00044 -0.00044 -1.69928 D46 3.08204 -0.00002 0.00000 -0.00072 -0.00072 3.08132 D47 -0.72672 -0.00002 0.00000 -0.00200 -0.00200 -0.72872 D48 -2.18888 -0.00001 0.00000 -0.00028 -0.00028 -2.18916 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001970 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-2.116616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059090 0.043191 -0.161508 2 6 0 0.287977 -0.252999 -0.076305 3 6 0 -0.634087 2.418624 0.036252 4 6 0 -1.514686 1.363150 -0.105901 5 1 0 -1.800567 -0.769823 -0.104432 6 1 0 -2.597755 1.539906 -0.007105 7 1 0 -1.014502 3.425617 0.257160 8 1 0 0.614245 -1.293652 0.058402 9 6 0 0.251234 1.881215 1.885113 10 1 0 0.964122 2.713765 1.789579 11 1 0 -0.680018 2.119358 2.419197 12 6 0 0.702339 0.575110 1.830013 13 1 0 1.774012 0.368868 1.690509 14 1 0 0.129999 -0.225580 2.320445 15 1 0 0.365353 2.394368 -0.424397 16 1 0 1.048166 0.416001 -0.507806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421243 2.828505 0.000000 4 C 1.397480 2.421240 1.381914 0.000000 5 H 1.101833 2.151723 3.398037 2.152046 0.000000 6 H 2.152089 3.398050 2.151748 1.101836 2.445369 7 H 3.408530 3.916614 1.098886 2.153083 4.283732 8 H 2.153035 1.098888 3.916607 3.408509 2.476333 9 C 3.046956 2.898858 2.119172 2.711273 3.898227 10 H 3.877124 3.569367 2.390719 3.400220 4.833856 11 H 3.333797 3.576677 2.402103 2.764894 3.996460 12 C 2.711407 2.119318 2.898647 3.046960 3.437362 13 H 3.400367 2.390952 3.568894 3.877011 4.158851 14 H 2.765187 2.402106 3.576755 3.334097 3.146953 15 H 2.761555 2.671275 1.100757 2.167809 3.847816 16 H 2.167819 1.100746 2.671417 2.761671 3.111939 6 7 8 9 10 6 H 0.000000 7 H 2.476375 0.000000 8 H 4.283723 4.996381 0.000000 9 C 3.437110 2.576334 3.680819 0.000000 10 H 4.158484 2.601921 4.379358 1.100216 0.000000 11 H 3.146493 2.548057 4.347080 1.099631 1.858208 12 C 3.898263 3.680597 2.576555 1.382910 2.154996 13 H 4.833794 4.378814 2.602461 2.154974 2.482796 14 H 3.996882 4.347213 2.547961 2.154714 3.101181 15 H 3.111952 1.852564 3.727805 2.368584 2.315649 16 H 3.847935 3.727943 1.852510 2.916850 3.250348 11 12 13 14 15 11 H 0.000000 12 C 2.154704 0.000000 13 H 3.101203 1.100218 0.000000 14 H 2.482863 1.099636 1.858215 0.000000 15 H 3.042114 2.916441 3.249585 3.801799 0.000000 16 H 3.802025 2.368610 2.315527 3.041983 2.094547 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 -1.255508 -0.698067 0.286659 2 6 0 -0.384505 -1.414114 -0.512221 3 6 0 -0.382886 1.414390 -0.512388 4 6 0 -1.254733 0.699413 0.286597 5 1 0 -1.843834 -1.221620 1.057243 6 1 0 -1.842437 1.223748 1.057129 7 1 0 -0.270747 2.498277 -0.370385 8 1 0 -0.273575 -2.498103 -0.370028 9 6 0 1.456309 0.690747 0.252201 10 1 0 2.001444 1.240566 -0.529465 11 1 0 1.301131 1.240658 1.191726 12 6 0 1.455671 -0.692163 0.252008 13 1 0 2.000194 -1.242230 -0.529914 14 1 0 1.300191 -1.242206 1.191411 15 1 0 -0.088610 1.047114 -1.507464 16 1 0 -0.089844 -1.047432 -1.507390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764420 3.8583064 2.4541292 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996304648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654656103 A.U. after 10 cycles Convg = 0.7242D-08 -V/T = 1.0052 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 0.000015840 0.000013259 0.000000954 2 6 -0.000021187 -0.000002554 0.000016500 3 6 -0.000039515 -0.000046749 0.000011194 4 6 0.000044001 0.000037136 0.000002424 5 1 -0.000000811 -0.000006782 -0.000000022 6 1 0.000000165 0.000000536 -0.000002959 7 1 0.000000427 -0.000001514 -0.000009169 8 1 0.000000191 0.000001212 -0.000003535 9 6 -0.000003816 0.000002221 -0.000004213 10 1 0.000002737 0.000001659 0.000003043 11 1 -0.000000938 0.000000891 0.000007103 12 6 0.000002492 -0.000008825 0.000006485 13 1 -0.000001075 -0.000003116 0.000000005 14 1 -0.000000109 0.000000486 -0.000000740 15 1 -0.000001687 0.000007509 -0.000013439 16 1 0.000003284 0.000004629 -0.000013632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046749 RMS 0.000013851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054499 RMS 0.000006501 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15732 -0.00074 0.00672 0.01053 0.01094 Eigenvalues --- 0.01259 0.01462 0.01639 0.01869 0.02115 Eigenvalues --- 0.02213 0.02392 0.02843 0.03010 0.03278 Eigenvalues --- 0.03724 0.04445 0.04697 0.04864 0.05442 Eigenvalues --- 0.06140 0.06431 0.06935 0.08584 0.10473 Eigenvalues --- 0.11398 0.12412 0.14819 0.29478 0.30776 Eigenvalues --- 0.31087 0.31568 0.32893 0.33120 0.37232 Eigenvalues --- 0.37733 0.40102 0.40421 0.41718 0.47493 Eigenvalues --- 0.52695 0.58889 Eigenvectors required to have negative eigenvalues: R9 R5 R14 R2 D23 1 0.58039 0.46574 -0.22189 0.21498 -0.21194 D24 R1 R7 D3 D6 1 -0.20773 -0.16574 -0.16459 0.16280 0.13738 RFO step: Lambda0=1.818744877D-10 Lambda=-7.41847710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07195676 RMS(Int)= 0.00359180 Iteration 2 RMS(Cart)= 0.00370644 RMS(Int)= 0.00155410 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00155409 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00002 0.00000 -0.00507 -0.00437 2.60700 R2 2.64085 0.00000 0.00000 -0.00130 -0.00011 2.64074 R3 2.08216 0.00001 0.00000 0.00168 0.00168 2.08384 R4 2.07660 0.00000 0.00000 -0.00007 -0.00007 2.07652 R5 4.00493 -0.00001 0.00000 -0.07882 -0.07826 3.92668 R6 2.08011 0.00001 0.00000 0.00577 0.00705 2.08716 R7 2.61144 -0.00005 0.00000 -0.02715 -0.02663 2.58481 R8 2.07659 0.00000 0.00000 -0.00067 -0.00067 2.07592 R9 4.00466 0.00000 0.00000 0.06603 0.06561 4.07027 R10 2.08013 0.00000 0.00000 0.00122 0.00253 2.08266 R11 2.08217 0.00000 0.00000 0.00266 0.00266 2.08483 R12 2.07911 0.00000 0.00000 -0.00047 -0.00047 2.07863 R13 2.07800 0.00000 0.00000 0.00078 0.00078 2.07878 R14 2.61332 0.00001 0.00000 0.00297 0.00368 2.61700 R15 4.47597 0.00001 0.00000 0.01344 0.01291 4.48888 R16 5.51205 0.00000 0.00000 -0.12121 -0.12371 5.38834 R17 2.07911 0.00000 0.00000 0.00093 0.00093 2.08005 R18 2.07801 0.00000 0.00000 0.00227 0.00227 2.08028 R19 4.47602 0.00001 0.00000 0.04734 0.04773 4.52375 A1 2.11507 0.00000 0.00000 -0.01268 -0.01232 2.10275 A2 2.08823 0.00000 0.00000 -0.00017 -0.00052 2.08771 A3 2.06632 0.00000 0.00000 0.00824 0.00768 2.07400 A4 2.09436 0.00000 0.00000 0.01130 0.01118 2.10553 A5 1.73382 0.00000 0.00000 -0.01392 -0.01723 1.71659 A6 2.11622 -0.00001 0.00000 -0.02318 -0.02169 2.09452 A7 1.77391 0.00000 0.00000 0.01166 0.01467 1.78858 A8 2.00266 0.00000 0.00000 -0.01158 -0.01455 1.98812 A9 2.09438 0.00000 0.00000 0.00159 0.00175 2.09613 A10 1.73379 0.00000 0.00000 0.00705 0.00520 1.73899 A11 2.11613 0.00000 0.00000 0.00755 0.00874 2.12486 A12 1.77381 0.00000 0.00000 0.01800 0.01933 1.79314 A13 2.00274 -0.00001 0.00000 -0.00977 -0.01080 1.99195 A14 2.11502 0.00001 0.00000 0.00279 0.00309 2.11811 A15 2.06638 0.00000 0.00000 -0.00403 -0.00432 2.06206 A16 2.08820 0.00000 0.00000 0.00282 0.00266 2.09087 A17 1.57383 0.00000 0.00000 0.02009 0.02048 1.59431 A18 1.58582 0.00000 0.00000 -0.05429 -0.04992 1.53590 A19 1.91880 0.00000 0.00000 0.00205 -0.00299 1.91581 A20 1.07673 0.00000 0.00000 -0.00442 -0.00271 1.07402 A21 2.01200 0.00000 0.00000 0.00636 0.00650 2.01851 A22 2.09424 0.00000 0.00000 0.00001 0.00067 2.09491 A23 1.28718 0.00000 0.00000 -0.02945 -0.02715 1.26003 A24 1.70303 0.00000 0.00000 -0.09765 -0.09738 1.60566 A25 2.09456 0.00000 0.00000 0.00738 0.00624 2.10079 A26 2.05722 0.00000 0.00000 -0.06883 -0.06774 1.98947 A27 2.40182 0.00000 0.00000 0.04420 0.04009 2.44190 A28 1.72142 0.00000 0.00000 0.05898 0.05635 1.77776 A29 0.78943 0.00000 0.00000 -0.00098 0.00104 0.79047 A30 1.91889 0.00000 0.00000 -0.01229 -0.01647 1.90242 A31 1.57394 0.00000 0.00000 0.00419 0.00483 1.57877 A32 1.58569 0.00000 0.00000 0.04641 0.04998 1.63567 A33 2.09420 0.00000 0.00000 0.00823 0.00935 2.10355 A34 2.09457 0.00000 0.00000 -0.01407 -0.01523 2.07934 A35 2.01201 0.00000 0.00000 -0.01046 -0.01089 2.00112 A36 1.28705 0.00000 0.00000 0.07290 0.07593 1.36298 A37 2.05700 0.00000 0.00000 0.06107 0.05709 2.11410 A38 1.36435 0.00000 0.00000 0.01033 0.00812 1.37247 D1 2.95115 0.00000 0.00000 0.06464 0.06392 3.01507 D2 1.04298 0.00000 0.00000 0.05554 0.05354 1.09652 D3 -0.60411 0.00000 0.00000 -0.00409 -0.00445 -0.60856 D4 -0.01133 0.00000 0.00000 0.09391 0.09391 0.08258 D5 -1.91950 0.00000 0.00000 0.08482 0.08353 -1.83597 D6 2.71659 0.00000 0.00000 0.02518 0.02554 2.74213 D7 0.00000 0.00000 0.00000 0.00486 0.00491 0.00491 D8 -2.96464 0.00000 0.00000 -0.00557 -0.00479 -2.96944 D9 2.96467 0.00000 0.00000 -0.02487 -0.02565 2.93902 D10 0.00003 0.00000 0.00000 -0.03529 -0.03535 -0.03532 D11 -0.90448 0.00001 0.00000 -0.15324 -0.15226 -1.05674 D12 -3.03726 0.00000 0.00000 -0.16116 -0.16064 3.08529 D13 1.23382 0.00000 0.00000 -0.15126 -0.15120 1.08262 D14 -3.05907 0.00000 0.00000 -0.16431 -0.16289 3.06123 D15 1.09133 0.00000 0.00000 -0.17223 -0.17127 0.92006 D16 -0.92078 0.00000 0.00000 -0.16233 -0.16183 -1.08261 D17 1.30836 0.00000 0.00000 0.03649 0.03703 1.34539 D18 -2.22662 0.00000 0.00000 -0.02356 -0.02108 -2.24770 D19 -2.95122 -0.00001 0.00000 0.00426 0.00522 -2.94600 D20 0.01124 0.00000 0.00000 0.01413 0.01439 0.02563 D21 -1.04318 0.00000 0.00000 0.03143 0.03299 -1.01020 D22 1.91928 0.00000 0.00000 0.04130 0.04216 1.96143 D23 0.60399 0.00001 0.00000 0.00829 0.00861 0.61260 D24 -2.71673 0.00001 0.00000 0.01816 0.01777 -2.69896 D25 3.03780 0.00000 0.00000 -0.12335 -0.12380 2.91400 D26 -1.23327 0.00000 0.00000 -0.11720 -0.11789 -1.35116 D27 0.90504 0.00000 0.00000 -0.13249 -0.13273 0.77231 D28 1.31833 0.00000 0.00000 -0.00159 -0.00204 1.31630 D29 -1.09081 0.00000 0.00000 -0.11314 -0.11331 -1.20412 D30 0.92130 0.00000 0.00000 -0.10699 -0.10740 0.81390 D31 3.05962 0.00000 0.00000 -0.12229 -0.12224 2.93738 D32 -2.81028 0.00000 0.00000 0.00862 0.00846 -2.80182 D33 -0.00032 0.00000 0.00000 0.16285 0.16185 0.16153 D34 1.78539 0.00000 0.00000 0.16398 0.16139 1.94678 D35 -1.80102 0.00000 0.00000 0.11977 0.11789 -1.68313 D36 -1.78587 0.00000 0.00000 0.13621 0.13774 -1.64813 D37 -0.00015 0.00000 0.00000 0.13735 0.13727 0.13712 D38 2.69662 0.00000 0.00000 0.09313 0.09378 2.79040 D39 1.80048 0.00000 0.00000 0.09950 0.10024 1.90072 D40 -2.69699 0.00000 0.00000 0.10064 0.09978 -2.59721 D41 -0.00022 0.00000 0.00000 0.05643 0.05628 0.05607 D42 -0.45661 0.00000 0.00000 0.13506 0.13740 -0.31921 D43 1.32911 0.00000 0.00000 0.13620 0.13694 1.46604 D44 -2.25730 0.00000 0.00000 0.09198 0.09344 -2.16386 D45 -1.69928 0.00000 0.00000 -0.00629 -0.00593 -1.70521 D46 3.08132 0.00000 0.00000 -0.08222 -0.08200 2.99932 D47 -0.72872 0.00000 0.00000 -0.18661 -0.18906 -0.91778 D48 -2.18916 0.00000 0.00000 -0.00804 -0.00760 -2.19676 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.287648 0.001800 NO RMS Displacement 0.072051 0.001200 NO Predicted change in Energy=-2.180038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033403 0.040380 -0.152419 2 6 0 0.321583 -0.205607 -0.070566 3 6 0 -0.677384 2.417781 0.032840 4 6 0 -1.520854 1.348863 -0.097179 5 1 0 -1.745640 -0.796658 -0.062518 6 1 0 -2.609995 1.494802 0.000919 7 1 0 -1.081407 3.414143 0.258217 8 1 0 0.700380 -1.234287 0.005590 9 6 0 0.308062 1.878037 1.870452 10 1 0 1.080538 2.644859 1.711746 11 1 0 -0.592237 2.212841 2.406605 12 6 0 0.647941 0.535818 1.842933 13 1 0 1.703299 0.227280 1.792012 14 1 0 -0.022218 -0.196661 2.318540 15 1 0 0.318251 2.431614 -0.439534 16 1 0 1.039824 0.503915 -0.518423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379564 0.000000 3 C 2.411039 2.809056 0.000000 4 C 1.397422 2.410738 1.367820 0.000000 5 H 1.102722 2.150074 3.388640 2.157543 0.000000 6 H 2.150465 3.389786 2.141937 1.103246 2.449882 7 H 3.399001 3.896033 1.098529 2.141215 4.274918 8 H 2.157718 1.098849 3.903406 3.408387 2.485795 9 C 3.044424 2.847684 2.153892 2.737979 3.886909 10 H 3.837600 3.446420 2.441431 3.423311 4.793677 11 H 3.385678 3.580550 2.384117 2.806728 4.060048 12 C 2.655900 2.077907 2.928261 3.021382 3.336984 13 H 3.362332 2.359179 3.682477 3.901557 4.047581 14 H 2.680359 2.413733 3.533975 3.235777 2.999937 15 H 2.761775 2.662908 1.102097 2.161449 3.850133 16 H 2.155712 1.104476 2.629749 2.729186 3.107757 6 7 8 9 10 6 H 0.000000 7 H 2.467115 0.000000 8 H 4.290284 4.984626 0.000000 9 C 3.486701 2.624795 3.649409 0.000000 10 H 4.227245 2.716349 4.254793 1.099965 0.000000 11 H 3.220909 2.509579 4.395273 1.100042 1.862162 12 C 3.863524 3.713048 2.551833 1.384856 2.156944 13 H 4.839332 4.501468 2.516610 2.162831 2.497792 14 H 3.863808 4.290073 2.636011 2.148078 3.107814 15 H 3.105840 1.846961 3.712544 2.375413 2.292283 16 H 3.817428 3.684050 1.846932 2.851388 3.091756 11 12 13 14 15 11 H 0.000000 12 C 2.160596 0.000000 13 H 3.096718 1.100713 0.000000 14 H 2.477575 1.100836 1.853204 0.000000 15 H 2.996224 2.985363 3.428883 3.825012 0.000000 16 H 3.760298 2.393865 2.419676 3.109196 2.059834 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 -1.081683 -0.924409 0.275389 2 6 0 -0.092685 -1.417549 -0.550378 3 6 0 -0.674552 1.329614 -0.477426 4 6 0 -1.361808 0.444291 0.306675 5 1 0 -1.516384 -1.574082 1.053179 6 1 0 -2.038479 0.819186 1.093262 7 1 0 -0.777478 2.410202 -0.308595 8 1 0 0.211248 -2.471927 -0.492245 9 6 0 1.330398 0.931644 0.201577 10 1 0 1.755822 1.489646 -0.645520 11 1 0 1.103670 1.527090 1.098310 12 6 0 1.528681 -0.435361 0.300610 13 1 0 2.214429 -0.952147 -0.388048 14 1 0 1.403963 -0.925622 1.278327 15 1 0 -0.331881 1.062470 -1.490257 16 1 0 0.084987 -0.954196 -1.537092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4028014 3.8751610 2.4781477 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4121319442 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112682053177 A.U. after 15 cycles Convg = 0.2394D-08 -V/T = 1.0053 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 -0.005077131 -0.002011829 0.001115459 2 6 0.006228662 -0.000963648 -0.003467645 3 6 0.010627662 0.012998071 -0.000013080 4 6 -0.011451266 -0.010750840 -0.001043414 5 1 -0.000055382 0.000901790 -0.001570156 6 1 0.000193085 -0.000172575 0.000539816 7 1 0.000098447 0.000600507 0.000952415 8 1 -0.000767296 -0.000454145 0.001735806 9 6 -0.000828037 -0.000485900 -0.001510146 10 1 -0.000606251 -0.000245135 0.000542500 11 1 0.000740740 -0.000366063 -0.000276301 12 6 0.000207087 0.001496763 0.001002500 13 1 0.000213393 0.000971193 -0.001285310 14 1 0.000252819 -0.000380486 0.000139435 15 1 -0.000231374 -0.000223117 0.000855651 16 1 0.000454841 -0.000914588 0.002282470 ------------------------------------------------------------------- Cartesian Forces: Max 0.012998071 RMS 0.003649117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015297177 RMS 0.001751625 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 22 23 24 27 28 32 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15636 0.00166 0.00823 0.01090 0.01131 Eigenvalues --- 0.01284 0.01437 0.01634 0.01861 0.02053 Eigenvalues --- 0.02096 0.02364 0.02852 0.03076 0.03300 Eigenvalues --- 0.03723 0.04424 0.04702 0.04837 0.05426 Eigenvalues --- 0.06103 0.06400 0.06979 0.08566 0.10469 Eigenvalues --- 0.11380 0.12310 0.14835 0.29460 0.30748 Eigenvalues --- 0.31081 0.31572 0.32834 0.33193 0.37469 Eigenvalues --- 0.37735 0.40178 0.40417 0.41792 0.48637 Eigenvalues --- 0.53221 0.59226 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 R2 1 -0.57949 -0.46665 0.22207 0.21420 -0.21401 D24 R7 R1 D3 D6 1 0.20799 0.16848 0.16295 -0.16233 -0.13528 RFO step: Lambda0=4.392906037D-05 Lambda=-1.60691043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03904740 RMS(Int)= 0.00104362 Iteration 2 RMS(Cart)= 0.00103374 RMS(Int)= 0.00046885 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00046885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60700 0.00650 0.00000 0.00548 0.00571 2.61271 R2 2.64074 0.00136 0.00000 0.00033 0.00062 2.64136 R3 2.08384 -0.00078 0.00000 -0.00198 -0.00198 2.08187 R4 2.07652 0.00028 0.00000 0.00018 0.00018 2.07670 R5 3.92668 0.00141 0.00000 0.05936 0.05946 3.98613 R6 2.08716 0.00022 0.00000 -0.00636 -0.00577 2.08139 R7 2.58481 0.01530 0.00000 0.02790 0.02798 2.61279 R8 2.07592 0.00070 0.00000 0.00054 0.00054 2.07646 R9 4.07027 -0.00032 0.00000 -0.04329 -0.04339 4.02687 R10 2.08266 -0.00047 0.00000 -0.00343 -0.00306 2.07960 R11 2.08483 -0.00017 0.00000 -0.00277 -0.00277 2.08206 R12 2.07863 -0.00067 0.00000 -0.00005 -0.00005 2.07858 R13 2.07878 -0.00085 0.00000 -0.00129 -0.00129 2.07749 R14 2.61700 -0.00054 0.00000 -0.00393 -0.00374 2.61326 R15 4.48888 -0.00038 0.00000 -0.00924 -0.00945 4.47943 R16 5.38834 0.00047 0.00000 0.05201 0.05142 5.43976 R17 2.08005 -0.00001 0.00000 -0.00060 -0.00060 2.07944 R18 2.08028 0.00016 0.00000 -0.00174 -0.00174 2.07853 R19 4.52375 -0.00141 0.00000 -0.04201 -0.04198 4.48177 A1 2.10275 -0.00025 0.00000 0.00897 0.00905 2.11180 A2 2.08771 0.00085 0.00000 0.00246 0.00227 2.08998 A3 2.07400 -0.00062 0.00000 -0.00700 -0.00720 2.06680 A4 2.10553 -0.00092 0.00000 -0.00902 -0.00929 2.09624 A5 1.71659 0.00033 0.00000 0.01127 0.01034 1.72693 A6 2.09452 0.00135 0.00000 0.01970 0.01966 2.11418 A7 1.78858 0.00015 0.00000 -0.01328 -0.01233 1.77625 A8 1.98812 0.00007 0.00000 0.01309 0.01197 2.00009 A9 2.09613 0.00045 0.00000 -0.00227 -0.00225 2.09388 A10 1.73899 -0.00070 0.00000 0.00047 0.00011 1.73909 A11 2.12486 -0.00066 0.00000 -0.00831 -0.00801 2.11686 A12 1.79314 -0.00016 0.00000 -0.01765 -0.01734 1.77580 A13 1.99195 0.00051 0.00000 0.01116 0.01090 2.00285 A14 2.11811 -0.00168 0.00000 -0.00233 -0.00230 2.11581 A15 2.06206 0.00065 0.00000 0.00471 0.00464 2.06670 A16 2.09087 0.00097 0.00000 -0.00330 -0.00330 2.08757 A17 1.59431 -0.00066 0.00000 -0.01168 -0.01169 1.58263 A18 1.53590 -0.00036 0.00000 0.02522 0.02624 1.56214 A19 1.91581 0.00127 0.00000 0.00843 0.00719 1.92300 A20 1.07402 0.00155 0.00000 0.00883 0.00912 1.08314 A21 2.01851 -0.00016 0.00000 -0.00503 -0.00519 2.01332 A22 2.09491 -0.00034 0.00000 -0.00253 -0.00237 2.09254 A23 1.26003 -0.00029 0.00000 0.01072 0.01121 1.27124 A24 1.60566 0.00027 0.00000 0.04696 0.04720 1.65286 A25 2.10079 0.00037 0.00000 -0.00130 -0.00150 2.09930 A26 1.98947 -0.00031 0.00000 0.03533 0.03556 2.02503 A27 2.44190 0.00048 0.00000 -0.00852 -0.01001 2.43189 A28 1.77776 0.00065 0.00000 -0.02306 -0.02368 1.75408 A29 0.79047 0.00134 0.00000 0.00581 0.00623 0.79670 A30 1.90242 0.00107 0.00000 0.00993 0.00867 1.91110 A31 1.57877 -0.00016 0.00000 -0.00759 -0.00744 1.57133 A32 1.63567 -0.00075 0.00000 -0.03123 -0.03001 1.60566 A33 2.10355 -0.00102 0.00000 -0.00716 -0.00691 2.09665 A34 2.07934 0.00055 0.00000 0.01176 0.01139 2.09073 A35 2.00112 0.00039 0.00000 0.00855 0.00832 2.00944 A36 1.36298 -0.00072 0.00000 -0.05069 -0.04977 1.31321 A37 2.11410 -0.00053 0.00000 -0.02937 -0.03092 2.08317 A38 1.37247 0.00113 0.00000 0.01020 0.00947 1.38194 D1 3.01507 -0.00115 0.00000 -0.04991 -0.04998 2.96509 D2 1.09652 -0.00121 0.00000 -0.03805 -0.03853 1.05799 D3 -0.60856 0.00008 0.00000 0.01020 0.01020 -0.59836 D4 0.08258 -0.00100 0.00000 -0.07344 -0.07336 0.00922 D5 -1.83597 -0.00106 0.00000 -0.06159 -0.06191 -1.89788 D6 2.74213 0.00023 0.00000 -0.01334 -0.01318 2.72896 D7 0.00491 0.00027 0.00000 0.00460 0.00479 0.00970 D8 -2.96944 0.00059 0.00000 0.01120 0.01154 -2.95790 D9 2.93902 0.00029 0.00000 0.02905 0.02895 2.96798 D10 -0.03532 0.00061 0.00000 0.03566 0.03570 0.00038 D11 -1.05674 -0.00093 0.00000 0.08015 0.08019 -0.97654 D12 3.08529 -0.00001 0.00000 0.08876 0.08881 -3.10909 D13 1.08262 -0.00035 0.00000 0.08196 0.08173 1.16435 D14 3.06123 -0.00012 0.00000 0.09007 0.09047 -3.13149 D15 0.92006 0.00081 0.00000 0.09867 0.09908 1.01915 D16 -1.08261 0.00046 0.00000 0.09187 0.09201 -0.99060 D17 1.34539 0.00003 0.00000 -0.02994 -0.02994 1.31546 D18 -2.24770 0.00089 0.00000 0.02036 0.02140 -2.22630 D19 -2.94600 0.00087 0.00000 0.00117 0.00138 -2.94462 D20 0.02563 0.00051 0.00000 -0.00479 -0.00471 0.02092 D21 -1.01020 0.00038 0.00000 -0.02104 -0.02060 -1.03080 D22 1.96143 0.00002 0.00000 -0.02700 -0.02669 1.93475 D23 0.61260 -0.00012 0.00000 -0.00308 -0.00297 0.60963 D24 -2.69896 -0.00049 0.00000 -0.00904 -0.00905 -2.70801 D25 2.91400 0.00012 0.00000 0.05832 0.05814 2.97214 D26 -1.35116 -0.00003 0.00000 0.05384 0.05337 -1.29779 D27 0.77231 0.00045 0.00000 0.06408 0.06408 0.83639 D28 1.31630 -0.00056 0.00000 -0.00150 -0.00158 1.31472 D29 -1.20412 0.00028 0.00000 0.04972 0.04968 -1.15444 D30 0.81390 0.00014 0.00000 0.04524 0.04491 0.85882 D31 2.93738 0.00061 0.00000 0.05548 0.05562 2.99300 D32 -2.80182 -0.00040 0.00000 -0.01010 -0.01004 -2.81186 D33 0.16153 -0.00053 0.00000 -0.08085 -0.08107 0.08046 D34 1.94678 -0.00049 0.00000 -0.08710 -0.08790 1.85888 D35 -1.68313 -0.00058 0.00000 -0.05441 -0.05504 -1.73817 D36 -1.64813 -0.00038 0.00000 -0.07056 -0.06999 -1.71812 D37 0.13712 -0.00035 0.00000 -0.07681 -0.07682 0.06030 D38 2.79040 -0.00044 0.00000 -0.04412 -0.04396 2.74644 D39 1.90072 0.00002 0.00000 -0.04444 -0.04410 1.85662 D40 -2.59721 0.00006 0.00000 -0.05068 -0.05093 -2.64814 D41 0.05607 -0.00003 0.00000 -0.01800 -0.01808 0.03799 D42 -0.31921 -0.00039 0.00000 -0.07088 -0.07009 -0.38930 D43 1.46604 -0.00036 0.00000 -0.07712 -0.07691 1.38913 D44 -2.16386 -0.00045 0.00000 -0.04444 -0.04406 -2.20792 D45 -1.70521 -0.00085 0.00000 0.01736 0.01749 -1.68772 D46 2.99932 0.00000 0.00000 0.05583 0.05554 3.05486 D47 -0.91778 0.00075 0.00000 0.11636 0.11612 -0.80166 D48 -2.19676 0.00000 0.00000 0.02194 0.02199 -2.17478 Item Value Threshold Converged? Maximum Force 0.015297 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.150331 0.001800 NO RMS Displacement 0.038921 0.001200 NO Predicted change in Energy=-9.186335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048380 0.038744 -0.164662 2 6 0 0.303888 -0.235765 -0.077730 3 6 0 -0.655119 2.420657 0.037799 4 6 0 -1.521726 1.352400 -0.101754 5 1 0 -1.778040 -0.784733 -0.108348 6 1 0 -2.606577 1.514334 0.002131 7 1 0 -1.048556 3.419873 0.270535 8 1 0 0.649568 -1.272447 0.038351 9 6 0 0.280168 1.883796 1.875701 10 1 0 1.024432 2.683165 1.745538 11 1 0 -0.633200 2.174121 2.414278 12 6 0 0.677446 0.559700 1.839855 13 1 0 1.743224 0.305360 1.738387 14 1 0 0.057334 -0.210130 2.322173 15 1 0 0.339261 2.415253 -0.433610 16 1 0 1.053017 0.452791 -0.499428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382584 0.000000 3 C 2.422633 2.826592 0.000000 4 C 1.397750 2.419858 1.382627 0.000000 5 H 1.101676 2.153305 3.399534 2.152458 0.000000 6 H 2.152479 3.397062 2.151948 1.101778 2.446301 7 H 3.409021 3.913321 1.098813 2.153354 4.284204 8 H 2.154870 1.098944 3.916787 3.409394 2.480457 9 C 3.054887 2.882533 2.130930 2.727550 3.910718 10 H 3.865019 3.516198 2.409601 3.415604 4.828774 11 H 3.373891 3.591071 2.389333 2.791974 4.053284 12 C 2.695915 2.109370 2.913125 3.038844 3.410631 13 H 3.389060 2.379661 3.621950 3.891312 4.122866 14 H 2.732927 2.412671 3.556262 3.287910 3.099387 15 H 2.765081 2.675033 1.100476 2.168654 3.850801 16 H 2.167804 1.101424 2.660609 2.756220 3.114369 6 7 8 9 10 6 H 0.000000 7 H 2.475994 0.000000 8 H 4.286017 4.995537 0.000000 9 C 3.461222 2.588744 3.670720 0.000000 10 H 4.194027 2.648708 4.324566 1.099937 0.000000 11 H 3.185590 2.513971 4.378282 1.099361 1.858517 12 C 3.882443 3.690858 2.569621 1.382876 2.153694 13 H 4.837041 4.432697 2.564308 2.156583 2.484082 14 H 3.931004 4.313830 2.587490 2.152562 3.104665 15 H 3.111187 1.852327 3.730706 2.370412 2.299983 16 H 3.843314 3.716588 1.851600 2.878595 3.164689 11 12 13 14 15 11 H 0.000000 12 C 2.157339 0.000000 13 H 3.097820 1.100394 0.000000 14 H 2.483943 1.099913 1.857084 0.000000 15 H 3.018988 2.953995 3.337713 3.816604 0.000000 16 H 3.781004 2.371651 2.346473 3.064684 2.089267 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 -1.217908 -0.762479 0.277410 2 6 0 -0.306561 -1.417536 -0.529985 3 6 0 -0.460604 1.404658 -0.496643 4 6 0 -1.289218 0.633311 0.297133 5 1 0 -1.775768 -1.326814 1.041614 6 1 0 -1.900365 1.116063 1.076469 7 1 0 -0.399893 2.489805 -0.334900 8 1 0 -0.145889 -2.498621 -0.415449 9 6 0 1.434827 0.751674 0.225723 10 1 0 1.944067 1.283303 -0.591533 11 1 0 1.276811 1.337910 1.142212 12 6 0 1.474728 -0.629573 0.279686 13 1 0 2.061595 -1.194514 -0.460107 14 1 0 1.311967 -1.143928 1.238204 15 1 0 -0.157917 1.070758 -1.500605 16 1 0 -0.026194 -1.014297 -1.515849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775319 3.8552996 2.4554080 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1950655417 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111771887713 A.U. after 15 cycles Convg = 0.1987D-08 -V/T = 1.0052 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 0.000259065 0.000563224 0.000296723 2 6 -0.000115625 -0.000196085 -0.000381197 3 6 -0.000565260 -0.001091952 -0.000207127 4 6 0.000871879 0.000902953 0.000202718 5 1 0.000082798 -0.000054021 -0.000296102 6 1 -0.000017775 -0.000034319 0.000118039 7 1 0.000077828 -0.000045875 0.000038611 8 1 -0.000237886 -0.000034027 0.000258679 9 6 -0.000400954 0.000165514 -0.000521101 10 1 -0.000063694 0.000124290 0.000262441 11 1 -0.000060302 -0.000240024 0.000049429 12 6 0.000087554 0.000165372 0.000333514 13 1 -0.000018634 0.000179376 -0.000543220 14 1 0.000154319 -0.000101857 0.000086588 15 1 0.000068958 -0.000085657 0.000100330 16 1 -0.000122273 -0.000216912 0.000201676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091952 RMS 0.000333549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001265089 RMS 0.000160752 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 21 22 23 24 26 27 28 30 31 32 33 34 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15581 0.00083 0.00982 0.01094 0.01151 Eigenvalues --- 0.01247 0.01491 0.01639 0.01881 0.02053 Eigenvalues --- 0.02196 0.02400 0.02871 0.03096 0.03299 Eigenvalues --- 0.03732 0.04439 0.04709 0.04849 0.05441 Eigenvalues --- 0.06151 0.06415 0.06968 0.08633 0.10484 Eigenvalues --- 0.11346 0.12329 0.14802 0.29543 0.30820 Eigenvalues --- 0.31099 0.31572 0.32898 0.33228 0.37543 Eigenvalues --- 0.37735 0.40197 0.40424 0.41832 0.48998 Eigenvalues --- 0.53305 0.59368 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 R2 1 0.57704 0.46787 -0.22245 -0.21445 0.21403 D24 R7 R1 D3 D6 1 -0.20709 -0.16850 -0.16669 0.16345 0.13381 RFO step: Lambda0=9.333355559D-08 Lambda=-3.81934835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05373964 RMS(Int)= 0.00198715 Iteration 2 RMS(Cart)= 0.00209152 RMS(Int)= 0.00083987 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00083987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61271 -0.00039 0.00000 -0.00514 -0.00475 2.60795 R2 2.64136 -0.00018 0.00000 -0.00397 -0.00327 2.63809 R3 2.08187 -0.00003 0.00000 0.00101 0.00101 2.08288 R4 2.07670 -0.00002 0.00000 -0.00045 -0.00045 2.07625 R5 3.98613 -0.00005 0.00000 0.02595 0.02621 4.01235 R6 2.08139 -0.00025 0.00000 -0.00314 -0.00268 2.07871 R7 2.61279 -0.00127 0.00000 -0.01219 -0.01186 2.60093 R8 2.07646 -0.00006 0.00000 0.00016 0.00016 2.07662 R9 4.02687 -0.00023 0.00000 -0.03361 -0.03367 3.99320 R10 2.07960 -0.00001 0.00000 0.00075 0.00125 2.08085 R11 2.08206 0.00002 0.00000 0.00140 0.00140 2.08346 R12 2.07858 0.00002 0.00000 0.00102 0.00102 2.07960 R13 2.07749 0.00001 0.00000 0.00073 0.00073 2.07822 R14 2.61326 -0.00011 0.00000 -0.00026 0.00018 2.61343 R15 4.47943 -0.00009 0.00000 -0.01193 -0.01206 4.46737 R16 5.43976 0.00000 0.00000 0.11955 0.11782 5.55758 R17 2.07944 -0.00001 0.00000 -0.00037 -0.00037 2.07907 R18 2.07853 0.00002 0.00000 -0.00094 -0.00094 2.07759 R19 4.48177 -0.00006 0.00000 -0.00437 -0.00382 4.47795 A1 2.11180 0.00007 0.00000 0.00695 0.00700 2.11880 A2 2.08998 -0.00011 0.00000 -0.00662 -0.00661 2.08337 A3 2.06680 0.00006 0.00000 0.00064 0.00049 2.06728 A4 2.09624 0.00009 0.00000 -0.00154 -0.00135 2.09490 A5 1.72693 -0.00012 0.00000 0.01072 0.00893 1.73586 A6 2.11418 -0.00011 0.00000 -0.00636 -0.00499 2.10919 A7 1.77625 -0.00003 0.00000 -0.00931 -0.00794 1.76831 A8 2.00009 0.00006 0.00000 0.01261 0.01119 2.01128 A9 2.09388 -0.00002 0.00000 0.00007 0.00028 2.09415 A10 1.73909 0.00003 0.00000 -0.00593 -0.00692 1.73217 A11 2.11686 0.00000 0.00000 -0.00047 0.00026 2.11711 A12 1.77580 -0.00011 0.00000 -0.00426 -0.00360 1.77221 A13 2.00285 0.00003 0.00000 0.00096 0.00022 2.00307 A14 2.11581 0.00014 0.00000 0.00285 0.00284 2.11865 A15 2.06670 -0.00010 0.00000 -0.00393 -0.00397 2.06272 A16 2.08757 -0.00004 0.00000 0.00031 0.00028 2.08785 A17 1.58263 0.00002 0.00000 -0.01930 -0.01871 1.56392 A18 1.56214 0.00008 0.00000 0.03520 0.03772 1.59986 A19 1.92300 -0.00007 0.00000 -0.00635 -0.00948 1.91352 A20 1.08314 -0.00007 0.00000 -0.01204 -0.01092 1.07222 A21 2.01332 -0.00001 0.00000 -0.00078 -0.00036 2.01296 A22 2.09254 0.00003 0.00000 0.00225 0.00271 2.09525 A23 1.27124 0.00006 0.00000 0.01503 0.01668 1.28792 A24 1.65286 0.00009 0.00000 0.07260 0.07223 1.72509 A25 2.09930 -0.00004 0.00000 -0.00521 -0.00602 2.09328 A26 2.02503 0.00010 0.00000 0.04956 0.05023 2.07526 A27 2.43189 -0.00004 0.00000 -0.04525 -0.04651 2.38539 A28 1.75408 -0.00010 0.00000 -0.04920 -0.05092 1.70316 A29 0.79670 -0.00007 0.00000 -0.01155 -0.01018 0.78653 A30 1.91110 -0.00003 0.00000 0.01665 0.01445 1.92555 A31 1.57133 -0.00009 0.00000 -0.00078 -0.00041 1.57092 A32 1.60566 0.00002 0.00000 -0.02930 -0.02767 1.57799 A33 2.09665 0.00003 0.00000 -0.00591 -0.00524 2.09140 A34 2.09073 -0.00002 0.00000 0.00606 0.00561 2.09634 A35 2.00944 0.00004 0.00000 0.00541 0.00529 2.01473 A36 1.31321 -0.00011 0.00000 -0.04429 -0.04307 1.27014 A37 2.08317 -0.00005 0.00000 -0.03745 -0.03865 2.04453 A38 1.38194 -0.00006 0.00000 -0.02803 -0.02900 1.35294 D1 2.96509 -0.00010 0.00000 -0.02868 -0.02933 2.93576 D2 1.05799 -0.00002 0.00000 -0.02400 -0.02517 1.03282 D3 -0.59836 0.00001 0.00000 -0.01269 -0.01313 -0.61149 D4 0.00922 -0.00019 0.00000 -0.03481 -0.03499 -0.02577 D5 -1.89788 -0.00011 0.00000 -0.03013 -0.03082 -1.92870 D6 2.72896 -0.00008 0.00000 -0.01882 -0.01878 2.71018 D7 0.00970 0.00002 0.00000 -0.01720 -0.01740 -0.00770 D8 -2.95790 0.00001 0.00000 -0.01216 -0.01193 -2.96983 D9 2.96798 0.00008 0.00000 -0.01191 -0.01255 2.95543 D10 0.00038 0.00008 0.00000 -0.00688 -0.00707 -0.00669 D11 -0.97654 0.00023 0.00000 0.11406 0.11480 -0.86174 D12 -3.10909 0.00025 0.00000 0.11707 0.11738 -2.99171 D13 1.16435 0.00021 0.00000 0.11218 0.11238 1.27673 D14 -3.13149 0.00018 0.00000 0.11495 0.11571 -3.01578 D15 1.01915 0.00020 0.00000 0.11796 0.11830 1.13744 D16 -0.99060 0.00016 0.00000 0.11308 0.11329 -0.87730 D17 1.31546 -0.00013 0.00000 -0.00850 -0.00863 1.30683 D18 -2.22630 -0.00001 0.00000 0.00376 0.00422 -2.22208 D19 -2.94462 0.00002 0.00000 -0.00669 -0.00616 -2.95079 D20 0.02092 0.00001 0.00000 -0.01219 -0.01213 0.00880 D21 -1.03080 -0.00011 0.00000 -0.01584 -0.01507 -1.04587 D22 1.93475 -0.00011 0.00000 -0.02135 -0.02103 1.91371 D23 0.60963 -0.00002 0.00000 -0.00848 -0.00835 0.60128 D24 -2.70801 -0.00002 0.00000 -0.01398 -0.01431 -2.72232 D25 2.97214 0.00012 0.00000 0.09400 0.09379 3.06593 D26 -1.29779 0.00011 0.00000 0.09361 0.09348 -1.20431 D27 0.83639 0.00009 0.00000 0.10165 0.10106 0.93745 D28 1.31472 0.00003 0.00000 0.00112 0.00072 1.31543 D29 -1.15444 0.00007 0.00000 0.09046 0.09041 -1.06403 D30 0.85882 0.00006 0.00000 0.09008 0.09010 0.94892 D31 2.99300 0.00004 0.00000 0.09811 0.09768 3.09068 D32 -2.81186 -0.00003 0.00000 -0.00242 -0.00267 -2.81453 D33 0.08046 -0.00006 0.00000 -0.12322 -0.12357 -0.04311 D34 1.85888 -0.00017 0.00000 -0.11594 -0.11702 1.74187 D35 -1.73817 -0.00005 0.00000 -0.10070 -0.10134 -1.83951 D36 -1.71812 -0.00006 0.00000 -0.09573 -0.09507 -1.81319 D37 0.06030 -0.00018 0.00000 -0.08846 -0.08852 -0.02821 D38 2.74644 -0.00005 0.00000 -0.07322 -0.07284 2.67360 D39 1.85662 -0.00002 0.00000 -0.08572 -0.08546 1.77115 D40 -2.64814 -0.00014 0.00000 -0.07845 -0.07891 -2.72705 D41 0.03799 -0.00001 0.00000 -0.06321 -0.06323 -0.02524 D42 -0.38930 -0.00005 0.00000 -0.10515 -0.10400 -0.49329 D43 1.38913 -0.00016 0.00000 -0.09787 -0.09745 1.29168 D44 -2.20792 -0.00004 0.00000 -0.08264 -0.08177 -2.28969 D45 -1.68772 0.00005 0.00000 -0.02321 -0.02316 -1.71088 D46 3.05486 0.00008 0.00000 0.03861 0.03939 3.09425 D47 -0.80166 0.00017 0.00000 0.10640 0.10416 -0.69750 D48 -2.17478 0.00001 0.00000 -0.03078 -0.03077 -2.20554 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.212742 0.001800 NO RMS Displacement 0.053745 0.001200 NO Predicted change in Energy=-2.502806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061628 0.047666 -0.161151 2 6 0 0.279919 -0.264384 -0.074732 3 6 0 -0.624031 2.417049 0.037104 4 6 0 -1.505446 1.370280 -0.110314 5 1 0 -1.809432 -0.759772 -0.100308 6 1 0 -2.588787 1.552840 -0.017646 7 1 0 -1.001115 3.426147 0.254146 8 1 0 0.593352 -1.306331 0.077781 9 6 0 0.235081 1.878951 1.891185 10 1 0 0.929883 2.728205 1.807083 11 1 0 -0.703660 2.089928 2.423815 12 6 0 0.713725 0.583243 1.823031 13 1 0 1.786621 0.404162 1.657922 14 1 0 0.169912 -0.232518 2.320541 15 1 0 0.380435 2.386871 -0.413057 16 1 0 1.041913 0.394782 -0.516184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380069 0.000000 3 C 2.417596 2.831911 0.000000 4 C 1.396018 2.420934 1.376353 0.000000 5 H 1.102211 2.147429 3.393560 2.151657 0.000000 6 H 2.149036 3.396327 2.147119 1.102517 2.441802 7 H 3.404448 3.920360 1.098898 2.147968 4.277959 8 H 2.151593 1.098705 3.917555 3.406549 2.470589 9 C 3.040912 2.908732 2.113112 2.700773 3.887022 10 H 3.876254 3.594338 2.375772 3.383961 4.827833 11 H 3.313763 3.571127 2.410340 2.753645 3.964179 12 C 2.715823 2.123243 2.888247 3.046632 3.445176 13 H 3.398329 2.391483 3.534121 3.859760 4.168658 14 H 2.784599 2.398009 3.586731 3.359292 3.171169 15 H 2.759507 2.674644 1.101139 2.163713 3.846386 16 H 2.161347 1.100007 2.677884 2.757783 3.104209 6 7 8 9 10 6 H 0.000000 7 H 2.470598 0.000000 8 H 4.279015 4.996976 0.000000 9 C 3.424064 2.569414 3.682772 0.000000 10 H 4.134266 2.574390 4.402410 1.100479 0.000000 11 H 3.130958 2.565428 4.326741 1.099747 1.859091 12 C 3.903177 3.672081 2.575048 1.382970 2.155885 13 H 4.824021 4.344473 2.616586 2.153297 2.481416 14 H 4.032994 4.362008 2.522369 2.155666 3.099528 15 H 3.109379 1.853088 3.731755 2.364030 2.312449 16 H 3.843387 3.735846 1.856821 2.940945 3.294690 11 12 13 14 15 11 H 0.000000 12 C 2.154071 0.000000 13 H 3.103208 1.100198 0.000000 14 H 2.483455 1.099415 1.859615 0.000000 15 H 3.051439 2.892100 3.193344 3.791843 0.000000 16 H 3.816299 2.369630 2.298133 3.033298 2.101572 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 -1.275197 -0.656572 0.290585 2 6 0 -0.432732 -1.410759 -0.500646 3 6 0 -0.336255 1.419456 -0.517663 4 6 0 -1.229536 0.738641 0.277879 5 1 0 -1.877016 -1.155128 1.067840 6 1 0 -1.803919 1.285462 1.043788 7 1 0 -0.192868 2.500450 -0.381756 8 1 0 -0.348067 -2.493916 -0.337070 9 6 0 1.469809 0.651660 0.265831 10 1 0 2.029971 1.207323 -0.501313 11 1 0 1.320575 1.183225 1.216941 12 6 0 1.439058 -0.730636 0.235556 13 1 0 1.953640 -1.271902 -0.572327 14 1 0 1.289394 -1.299478 1.164390 15 1 0 -0.044813 1.036367 -1.508022 16 1 0 -0.137779 -1.063139 -1.501733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786032 3.8692683 2.4558946 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2638088136 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111753433397 A.U. after 14 cycles Convg = 0.7400D-08 -V/T = 1.0052 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 -0.001110985 -0.002904804 0.000000300 2 6 0.000761085 0.000295447 -0.000066629 3 6 0.003590745 0.004805567 -0.000024959 4 6 -0.005282195 -0.002791629 -0.000657891 5 1 -0.000340065 0.000234416 0.000038033 6 1 0.000001259 0.000003327 -0.000028867 7 1 0.000093094 0.000351058 -0.000103048 8 1 0.000339415 0.000058557 -0.000496464 9 6 0.000610919 -0.000665210 0.000419574 10 1 0.000037433 -0.000107874 0.000221216 11 1 0.000125114 0.000124043 -0.000014501 12 6 0.000234907 0.000746242 0.000495114 13 1 0.000069459 -0.000183995 0.000473746 14 1 -0.000097263 -0.000019386 -0.000150435 15 1 0.000005025 0.000181992 -0.000131271 16 1 0.000962055 -0.000127750 0.000026083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282195 RMS 0.001341404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006149860 RMS 0.000727162 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.15481 0.00173 0.00541 0.00977 0.01102 Eigenvalues --- 0.01257 0.01424 0.01631 0.01843 0.02065 Eigenvalues --- 0.02316 0.02428 0.02880 0.03122 0.03292 Eigenvalues --- 0.03729 0.04444 0.04695 0.04840 0.05466 Eigenvalues --- 0.06175 0.06402 0.06977 0.08675 0.10614 Eigenvalues --- 0.11245 0.12064 0.14525 0.29522 0.30799 Eigenvalues --- 0.31096 0.31567 0.32863 0.33251 0.37733 Eigenvalues --- 0.37773 0.40284 0.40426 0.41897 0.50622 Eigenvalues --- 0.53935 0.60123 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 R2 1 0.57419 0.46599 -0.22191 -0.21722 0.21269 D24 R1 R7 D3 D6 1 -0.21092 -0.17008 -0.16862 0.16210 0.13150 RFO step: Lambda0=6.662852492D-09 Lambda=-1.96925388D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01753147 RMS(Int)= 0.00020011 Iteration 2 RMS(Cart)= 0.00021147 RMS(Int)= 0.00008573 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60795 0.00215 0.00000 0.00390 0.00395 2.61190 R2 2.63809 0.00185 0.00000 0.00317 0.00325 2.64134 R3 2.08288 0.00006 0.00000 -0.00051 -0.00051 2.08236 R4 2.07625 -0.00003 0.00000 0.00020 0.00020 2.07645 R5 4.01235 0.00086 0.00000 -0.00513 -0.00510 4.00725 R6 2.07871 0.00071 0.00000 0.00181 0.00185 2.08056 R7 2.60093 0.00615 0.00000 0.01211 0.01215 2.61308 R8 2.07662 0.00027 0.00000 0.00000 0.00000 2.07662 R9 3.99320 0.00087 0.00000 0.01042 0.01043 4.00363 R10 2.08085 0.00006 0.00000 -0.00070 -0.00068 2.08017 R11 2.08346 0.00000 0.00000 -0.00120 -0.00120 2.08226 R12 2.07960 -0.00008 0.00000 -0.00028 -0.00028 2.07932 R13 2.07822 -0.00009 0.00000 -0.00009 -0.00009 2.07813 R14 2.61343 -0.00009 0.00000 -0.00031 -0.00027 2.61317 R15 4.46737 0.00026 0.00000 0.00448 0.00449 4.47186 R16 5.55758 0.00026 0.00000 -0.03783 -0.03803 5.51955 R17 2.07907 0.00003 0.00000 0.00015 0.00015 2.07922 R18 2.07759 -0.00001 0.00000 0.00022 0.00022 2.07781 R19 4.47795 -0.00010 0.00000 0.00013 0.00020 4.47815 A1 2.11880 -0.00036 0.00000 -0.00343 -0.00343 2.11537 A2 2.08337 0.00059 0.00000 0.00593 0.00593 2.08931 A3 2.06728 -0.00023 0.00000 -0.00167 -0.00169 2.06559 A4 2.09490 -0.00050 0.00000 -0.00116 -0.00115 2.09375 A5 1.73586 0.00049 0.00000 0.00083 0.00064 1.73650 A6 2.10919 0.00082 0.00000 0.00598 0.00613 2.11531 A7 1.76831 0.00024 0.00000 0.00440 0.00453 1.77285 A8 2.01128 -0.00035 0.00000 -0.00760 -0.00776 2.00352 A9 2.09415 0.00005 0.00000 -0.00136 -0.00134 2.09282 A10 1.73217 -0.00016 0.00000 0.00317 0.00308 1.73524 A11 2.11711 0.00000 0.00000 -0.00072 -0.00066 2.11646 A12 1.77221 0.00030 0.00000 0.00147 0.00153 1.77374 A13 2.00307 0.00001 0.00000 0.00115 0.00108 2.00414 A14 2.11865 -0.00089 0.00000 -0.00316 -0.00317 2.11548 A15 2.06272 0.00042 0.00000 0.00304 0.00305 2.06577 A16 2.08785 0.00045 0.00000 0.00060 0.00060 2.08845 A17 1.56392 -0.00011 0.00000 0.01125 0.01132 1.57524 A18 1.59986 -0.00019 0.00000 -0.01353 -0.01328 1.58658 A19 1.91352 0.00046 0.00000 0.00546 0.00513 1.91865 A20 1.07222 0.00055 0.00000 0.00479 0.00490 1.07712 A21 2.01296 -0.00003 0.00000 -0.00184 -0.00178 2.01119 A22 2.09525 -0.00020 0.00000 -0.00216 -0.00214 2.09311 A23 1.28792 -0.00007 0.00000 0.00032 0.00051 1.28843 A24 1.72509 0.00000 0.00000 -0.01916 -0.01922 1.70587 A25 2.09328 0.00015 0.00000 0.00241 0.00233 2.09561 A26 2.07526 -0.00020 0.00000 -0.01692 -0.01685 2.05841 A27 2.38539 0.00019 0.00000 0.01607 0.01597 2.40136 A28 1.70316 0.00033 0.00000 0.01757 0.01739 1.72055 A29 0.78653 0.00047 0.00000 0.00365 0.00379 0.79032 A30 1.92555 0.00029 0.00000 -0.00550 -0.00572 1.91983 A31 1.57092 0.00019 0.00000 -0.00092 -0.00087 1.57006 A32 1.57799 -0.00035 0.00000 0.00617 0.00631 1.58430 A33 2.09140 -0.00032 0.00000 0.00211 0.00217 2.09357 A34 2.09634 0.00031 0.00000 -0.00015 -0.00018 2.09616 A35 2.01473 -0.00006 0.00000 -0.00187 -0.00188 2.01286 A36 1.27014 -0.00001 0.00000 0.01077 0.01090 1.28104 A37 2.04453 -0.00021 0.00000 0.01041 0.01032 2.05485 A38 1.35294 0.00043 0.00000 0.00985 0.00976 1.36270 D1 2.93576 0.00023 0.00000 0.01086 0.01078 2.94654 D2 1.03282 -0.00020 0.00000 0.00539 0.00528 1.03810 D3 -0.61149 0.00007 0.00000 0.00116 0.00110 -0.61039 D4 -0.02577 0.00028 0.00000 0.00561 0.00558 -0.02019 D5 -1.92870 -0.00015 0.00000 0.00015 0.00007 -1.92863 D6 2.71018 0.00013 0.00000 -0.00408 -0.00411 2.70607 D7 -0.00770 0.00002 0.00000 0.00985 0.00982 0.00212 D8 -2.96983 0.00007 0.00000 0.00669 0.00671 -2.96312 D9 2.95543 0.00005 0.00000 0.01581 0.01572 2.97115 D10 -0.00669 0.00010 0.00000 0.01265 0.01261 0.00592 D11 -0.86174 -0.00073 0.00000 -0.03771 -0.03763 -0.89938 D12 -2.99171 -0.00054 0.00000 -0.03833 -0.03831 -3.03002 D13 1.27673 -0.00048 0.00000 -0.03648 -0.03645 1.24028 D14 -3.01578 -0.00045 0.00000 -0.03821 -0.03813 -3.05391 D15 1.13744 -0.00026 0.00000 -0.03883 -0.03881 1.09863 D16 -0.87730 -0.00020 0.00000 -0.03698 -0.03695 -0.91426 D17 1.30683 0.00039 0.00000 0.00452 0.00447 1.31129 D18 -2.22208 0.00020 0.00000 -0.00350 -0.00349 -2.22557 D19 -2.95079 0.00008 0.00000 -0.00091 -0.00086 -2.95165 D20 0.00880 0.00002 0.00000 0.00253 0.00253 0.01133 D21 -1.04587 0.00035 0.00000 0.00249 0.00255 -1.04332 D22 1.91371 0.00029 0.00000 0.00593 0.00594 1.91966 D23 0.60128 -0.00009 0.00000 0.00148 0.00149 0.60276 D24 -2.72232 -0.00015 0.00000 0.00493 0.00488 -2.71744 D25 3.06593 0.00000 0.00000 -0.02743 -0.02742 3.03850 D26 -1.20431 -0.00004 0.00000 -0.02903 -0.02905 -1.23335 D27 0.93745 0.00017 0.00000 -0.03094 -0.03104 0.90641 D28 1.31543 0.00000 0.00000 0.00123 0.00117 1.31660 D29 -1.06403 0.00009 0.00000 -0.02729 -0.02726 -1.09129 D30 0.94892 0.00006 0.00000 -0.02889 -0.02888 0.92003 D31 3.09068 0.00026 0.00000 -0.03080 -0.03088 3.05980 D32 -2.81453 0.00009 0.00000 0.00137 0.00134 -2.81319 D33 -0.04311 -0.00021 0.00000 0.03923 0.03919 -0.00392 D34 1.74187 0.00007 0.00000 0.03547 0.03537 1.77724 D35 -1.83951 -0.00012 0.00000 0.03524 0.03519 -1.80431 D36 -1.81319 -0.00027 0.00000 0.02257 0.02262 -1.79057 D37 -0.02821 0.00001 0.00000 0.01881 0.01880 -0.00941 D38 2.67360 -0.00018 0.00000 0.01858 0.01863 2.69223 D39 1.77115 -0.00005 0.00000 0.02711 0.02712 1.79827 D40 -2.72705 0.00023 0.00000 0.02335 0.02330 -2.70376 D41 -0.02524 0.00004 0.00000 0.02312 0.02312 -0.00212 D42 -0.49329 -0.00017 0.00000 0.03286 0.03293 -0.46036 D43 1.29168 0.00011 0.00000 0.02910 0.02911 1.32079 D44 -2.28969 -0.00007 0.00000 0.02887 0.02893 -2.26076 D45 -1.71088 -0.00015 0.00000 0.01158 0.01157 -1.69931 D46 3.09425 -0.00013 0.00000 -0.01318 -0.01308 3.08117 D47 -0.69750 0.00011 0.00000 -0.02819 -0.02841 -0.72591 D48 -2.20554 0.00015 0.00000 0.01540 0.01539 -2.19016 Item Value Threshold Converged? Maximum Force 0.006150 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.064368 0.001800 NO RMS Displacement 0.017528 0.001200 NO Predicted change in Energy=-1.012976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059958 0.042454 -0.163121 2 6 0 0.286837 -0.255260 -0.074385 3 6 0 -0.633735 2.418757 0.037298 4 6 0 -1.514899 1.362878 -0.106758 5 1 0 -1.803170 -0.769619 -0.113712 6 1 0 -2.598166 1.539544 -0.009438 7 1 0 -1.015860 3.425098 0.258288 8 1 0 0.610847 -1.296062 0.063949 9 6 0 0.250974 1.882412 1.886139 10 1 0 0.963666 2.715482 1.792375 11 1 0 -0.680274 2.120062 2.420592 12 6 0 0.704291 0.577174 1.830737 13 1 0 1.775554 0.373442 1.684115 14 1 0 0.135850 -0.225344 2.322479 15 1 0 0.366688 2.394594 -0.421274 16 1 0 1.048094 0.411507 -0.508066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382160 0.000000 3 C 2.422529 2.830246 0.000000 4 C 1.397737 2.421916 1.382781 0.000000 5 H 1.101939 2.152729 3.399430 2.151905 0.000000 6 H 2.151971 3.398350 2.152717 1.101884 2.444407 7 H 3.409077 3.918256 1.098899 2.152916 4.284144 8 H 2.152853 1.098811 3.917853 3.408504 2.477132 9 C 3.050156 2.900790 2.118629 2.712907 3.905405 10 H 3.881249 3.573262 2.391659 3.402871 4.840918 11 H 3.337092 3.578040 2.402390 2.767206 4.004229 12 C 2.715504 2.120543 2.897958 3.048938 3.447041 13 H 3.400288 2.388277 3.563705 3.874699 4.164858 14 H 2.771259 2.401801 3.578489 3.338955 3.160865 15 H 2.763064 2.673656 1.100780 2.168808 3.849042 16 H 2.167734 1.100986 2.674888 2.763167 3.111315 6 7 8 9 10 6 H 0.000000 7 H 2.476022 0.000000 8 H 4.282968 4.997329 0.000000 9 C 3.439240 2.575781 3.681383 0.000000 10 H 4.161251 2.602979 4.382285 1.100330 0.000000 11 H 3.149660 2.547802 4.346338 1.099700 1.857880 12 C 3.901105 3.679970 2.576681 1.382828 2.154323 13 H 4.832944 4.374652 2.601677 2.154565 2.481136 14 H 4.003437 4.348913 2.544212 2.155524 3.100766 15 H 3.113049 1.853424 3.730415 2.366406 2.315080 16 H 3.849197 3.732149 1.853153 2.920819 3.256910 11 12 13 14 15 11 H 0.000000 12 C 2.155330 0.000000 13 H 3.102285 1.100278 0.000000 14 H 2.485279 1.099531 1.858678 0.000000 15 H 3.041003 2.913511 3.240775 3.800729 0.000000 16 H 3.805713 2.369735 2.310044 3.041341 2.098686 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 -1.265285 -0.684734 0.285665 2 6 0 -0.399611 -1.411622 -0.509702 3 6 0 -0.366277 1.418427 -0.512548 4 6 0 -1.248156 0.712898 0.285324 5 1 0 -1.866312 -1.200479 1.051852 6 1 0 -1.831727 1.243682 1.054650 7 1 0 -0.243526 2.501003 -0.369233 8 1 0 -0.299390 -2.496009 -0.363260 9 6 0 1.464311 0.676040 0.253220 10 1 0 2.017122 1.220355 -0.527068 11 1 0 1.314853 1.227304 1.192958 12 6 0 1.449912 -0.706711 0.251263 13 1 0 1.983743 -1.260542 -0.535444 14 1 0 1.291040 -1.257858 1.189328 15 1 0 -0.073335 1.047627 -1.506736 16 1 0 -0.101835 -1.050866 -1.506373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762587 3.8536973 2.4505521 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1694803233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111662363383 A.U. after 13 cycles Convg = 0.9013D-08 -V/T = 1.0052 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 0.000114354 0.000450650 -0.000065066 2 6 -0.000396212 0.000232472 -0.000176483 3 6 -0.000652507 -0.000900771 0.000113986 4 6 0.000859833 0.000301381 0.000004139 5 1 0.000144717 0.000006635 0.000282419 6 1 0.000085814 0.000064629 -0.000033881 7 1 0.000112816 0.000015903 -0.000039092 8 1 0.000062484 -0.000028517 -0.000090313 9 6 -0.000062505 0.000064661 0.000119333 10 1 -0.000076096 0.000022205 -0.000124730 11 1 0.000040083 -0.000103387 0.000012303 12 6 -0.000006769 -0.000122434 -0.000414673 13 1 0.000028613 -0.000009376 0.000287550 14 1 -0.000035165 0.000050590 0.000016655 15 1 -0.000130279 0.000003722 -0.000101638 16 1 -0.000089183 -0.000048364 0.000209489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900771 RMS 0.000253987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001032721 RMS 0.000137344 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 39 40 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.15495 0.00082 0.00937 0.01084 0.01164 Eigenvalues --- 0.01224 0.01437 0.01670 0.01905 0.02051 Eigenvalues --- 0.02323 0.02403 0.02888 0.02996 0.03284 Eigenvalues --- 0.03732 0.04445 0.04702 0.04844 0.05451 Eigenvalues --- 0.06182 0.06433 0.06964 0.08689 0.10567 Eigenvalues --- 0.11440 0.12042 0.14510 0.29550 0.30813 Eigenvalues --- 0.31103 0.31592 0.32867 0.33258 0.37733 Eigenvalues --- 0.37827 0.40295 0.40427 0.41935 0.50767 Eigenvalues --- 0.54227 0.61186 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 D24 1 0.57371 0.46770 -0.22219 -0.21781 -0.21367 R2 R7 R1 D3 D46 1 0.20994 -0.16993 -0.16905 0.16066 0.13270 RFO step: Lambda0=1.227624946D-11 Lambda=-1.72710563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00589266 RMS(Int)= 0.00002374 Iteration 2 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 -0.00045 0.00000 -0.00085 -0.00084 2.61106 R2 2.64134 -0.00042 0.00000 -0.00078 -0.00077 2.64057 R3 2.08236 -0.00009 0.00000 -0.00029 -0.00029 2.08207 R4 2.07645 0.00003 0.00000 0.00012 0.00012 2.07657 R5 4.00725 -0.00012 0.00000 -0.00346 -0.00346 4.00379 R6 2.08056 -0.00021 0.00000 -0.00062 -0.00061 2.07995 R7 2.61308 -0.00103 0.00000 -0.00257 -0.00256 2.61051 R8 2.07662 -0.00003 0.00000 0.00001 0.00001 2.07663 R9 4.00363 -0.00017 0.00000 0.00234 0.00234 4.00597 R10 2.08017 -0.00008 0.00000 -0.00006 -0.00005 2.08012 R11 2.08226 -0.00008 0.00000 -0.00006 -0.00006 2.08220 R12 2.07932 -0.00002 0.00000 -0.00027 -0.00027 2.07906 R13 2.07813 -0.00005 0.00000 -0.00021 -0.00021 2.07792 R14 2.61317 -0.00006 0.00000 0.00007 0.00007 2.61324 R15 4.47186 0.00008 0.00000 0.00626 0.00626 4.47812 R16 5.51955 -0.00010 0.00000 -0.01697 -0.01699 5.50256 R17 2.07922 -0.00001 0.00000 -0.00008 -0.00008 2.07914 R18 2.07781 -0.00001 0.00000 0.00020 0.00020 2.07801 R19 4.47815 0.00004 0.00000 -0.00346 -0.00345 4.47470 A1 2.11537 0.00006 0.00000 -0.00048 -0.00049 2.11488 A2 2.08931 -0.00015 0.00000 -0.00101 -0.00101 2.08830 A3 2.06559 0.00009 0.00000 0.00093 0.00093 2.06652 A4 2.09375 0.00008 0.00000 0.00103 0.00103 2.09478 A5 1.73650 -0.00013 0.00000 -0.00324 -0.00326 1.73324 A6 2.11531 -0.00003 0.00000 0.00012 0.00013 2.11544 A7 1.77285 -0.00003 0.00000 0.00094 0.00095 1.77380 A8 2.00352 -0.00004 0.00000 -0.00017 -0.00018 2.00333 A9 2.09282 0.00004 0.00000 0.00110 0.00110 2.09392 A10 1.73524 -0.00005 0.00000 -0.00098 -0.00099 1.73425 A11 2.11646 -0.00002 0.00000 -0.00014 -0.00014 2.11632 A12 1.77374 -0.00004 0.00000 -0.00031 -0.00030 1.77343 A13 2.00414 -0.00004 0.00000 -0.00135 -0.00136 2.00278 A14 2.11548 0.00015 0.00000 0.00029 0.00029 2.11577 A15 2.06577 0.00001 0.00000 0.00045 0.00045 2.06622 A16 2.08845 -0.00016 0.00000 -0.00073 -0.00073 2.08772 A17 1.57524 -0.00002 0.00000 -0.00068 -0.00067 1.57457 A18 1.58658 0.00003 0.00000 -0.00342 -0.00340 1.58318 A19 1.91865 -0.00005 0.00000 0.00108 0.00105 1.91970 A20 1.07712 -0.00009 0.00000 0.00056 0.00057 1.07769 A21 2.01119 0.00002 0.00000 0.00100 0.00100 2.01218 A22 2.09311 0.00002 0.00000 0.00082 0.00083 2.09394 A23 1.28843 0.00001 0.00000 -0.00332 -0.00331 1.28512 A24 1.70587 -0.00001 0.00000 -0.00807 -0.00807 1.69780 A25 2.09561 -0.00003 0.00000 -0.00052 -0.00052 2.09509 A26 2.05841 0.00001 0.00000 -0.00489 -0.00488 2.05353 A27 2.40136 -0.00005 0.00000 0.00374 0.00373 2.40508 A28 1.72055 -0.00004 0.00000 0.00499 0.00497 1.72553 A29 0.79032 -0.00008 0.00000 0.00049 0.00051 0.79083 A30 1.91983 -0.00011 0.00000 -0.00175 -0.00177 1.91806 A31 1.57006 0.00009 0.00000 0.00275 0.00275 1.57281 A32 1.58430 0.00009 0.00000 0.00382 0.00384 1.58814 A33 2.09357 0.00005 0.00000 0.00076 0.00076 2.09434 A34 2.09616 -0.00007 0.00000 -0.00194 -0.00195 2.09421 A35 2.01286 0.00000 0.00000 -0.00080 -0.00081 2.01205 A36 1.28104 0.00011 0.00000 0.00760 0.00762 1.28866 A37 2.05485 0.00003 0.00000 0.00550 0.00548 2.06033 A38 1.36270 -0.00010 0.00000 0.00472 0.00471 1.36741 D1 2.94654 0.00005 0.00000 0.00467 0.00467 2.95120 D2 1.03810 0.00014 0.00000 0.00531 0.00530 1.04340 D3 -0.61039 0.00008 0.00000 0.00738 0.00737 -0.60301 D4 -0.02019 0.00007 0.00000 0.00836 0.00836 -0.01183 D5 -1.92863 0.00016 0.00000 0.00900 0.00900 -1.91963 D6 2.70607 0.00010 0.00000 0.01107 0.01107 2.71714 D7 0.00212 -0.00004 0.00000 -0.00007 -0.00007 0.00205 D8 -2.96312 -0.00004 0.00000 -0.00002 -0.00001 -2.96313 D9 2.97115 -0.00009 0.00000 -0.00390 -0.00390 2.96725 D10 0.00592 -0.00008 0.00000 -0.00384 -0.00385 0.00207 D11 -0.89938 0.00007 0.00000 -0.01185 -0.01184 -0.91121 D12 -3.03002 0.00001 0.00000 -0.01345 -0.01345 -3.04346 D13 1.24028 0.00001 0.00000 -0.01272 -0.01272 1.22756 D14 -3.05391 0.00004 0.00000 -0.01212 -0.01211 -3.06602 D15 1.09863 -0.00002 0.00000 -0.01372 -0.01371 1.08492 D16 -0.91426 -0.00002 0.00000 -0.01298 -0.01298 -0.92724 D17 1.31129 -0.00012 0.00000 -0.00305 -0.00305 1.30824 D18 -2.22557 -0.00006 0.00000 -0.00022 -0.00021 -2.22578 D19 -2.95165 -0.00002 0.00000 0.00151 0.00151 -2.95014 D20 0.01133 -0.00001 0.00000 0.00157 0.00157 0.01290 D21 -1.04332 -0.00009 0.00000 0.00089 0.00089 -1.04243 D22 1.91966 -0.00008 0.00000 0.00095 0.00096 1.92061 D23 0.60276 0.00004 0.00000 0.00294 0.00294 0.60570 D24 -2.71744 0.00005 0.00000 0.00300 0.00300 -2.71444 D25 3.03850 0.00003 0.00000 -0.00788 -0.00788 3.03062 D26 -1.23335 0.00005 0.00000 -0.00694 -0.00694 -1.24029 D27 0.90641 0.00002 0.00000 -0.00874 -0.00874 0.89767 D28 1.31660 0.00002 0.00000 0.00098 0.00098 1.31758 D29 -1.09129 0.00004 0.00000 -0.00715 -0.00716 -1.09845 D30 0.92003 0.00006 0.00000 -0.00621 -0.00621 0.91382 D31 3.05980 0.00003 0.00000 -0.00801 -0.00801 3.05179 D32 -2.81319 0.00003 0.00000 0.00171 0.00171 -2.81149 D33 -0.00392 0.00001 0.00000 0.01184 0.01184 0.00792 D34 1.77724 0.00007 0.00000 0.01450 0.01449 1.79172 D35 -1.80431 0.00001 0.00000 0.00919 0.00918 -1.79513 D36 -1.79057 0.00005 0.00000 0.01156 0.01156 -1.77900 D37 -0.00941 0.00011 0.00000 0.01422 0.01422 0.00481 D38 2.69223 0.00004 0.00000 0.00891 0.00891 2.70113 D39 1.79827 0.00000 0.00000 0.00799 0.00799 1.80626 D40 -2.70376 0.00006 0.00000 0.01065 0.01064 -2.69312 D41 -0.00212 0.00000 0.00000 0.00534 0.00534 0.00321 D42 -0.46036 0.00004 0.00000 0.01051 0.01052 -0.44984 D43 1.32079 0.00010 0.00000 0.01317 0.01318 1.33397 D44 -2.26076 0.00004 0.00000 0.00786 0.00787 -2.25289 D45 -1.69931 0.00005 0.00000 0.00155 0.00155 -1.69776 D46 3.08117 0.00008 0.00000 -0.00220 -0.00220 3.07897 D47 -0.72591 0.00002 0.00000 -0.00968 -0.00969 -0.73560 D48 -2.19016 0.00005 0.00000 0.00295 0.00296 -2.18720 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.024555 0.001800 NO RMS Displacement 0.005895 0.001200 NO Predicted change in Energy=-8.672550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057694 0.042709 -0.162181 2 6 0 0.289515 -0.251871 -0.076271 3 6 0 -0.636234 2.418642 0.036516 4 6 0 -1.514686 1.361967 -0.105236 5 1 0 -1.798203 -0.771271 -0.107283 6 1 0 -2.597937 1.537249 -0.005616 7 1 0 -1.018711 3.424432 0.259422 8 1 0 0.617414 -1.292141 0.057318 9 6 0 0.254067 1.881655 1.883907 10 1 0 0.970297 2.710844 1.784525 11 1 0 -0.675484 2.125375 2.418348 12 6 0 0.699814 0.573653 1.831374 13 1 0 1.770945 0.362620 1.694777 14 1 0 0.122857 -0.223762 2.321730 15 1 0 0.362185 2.397402 -0.426477 16 1 0 1.048597 0.419619 -0.505635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381713 0.000000 3 C 2.421191 2.828670 0.000000 4 C 1.397328 2.420838 1.381425 0.000000 5 H 1.101785 2.151582 3.397999 2.151997 0.000000 6 H 2.151862 3.397547 2.151025 1.101853 2.445235 7 H 3.408125 3.916548 1.098904 2.152377 4.283223 8 H 2.153135 1.098875 3.916884 3.408308 2.476612 9 C 3.047772 2.897497 2.119869 2.712057 3.900598 10 H 3.875739 3.564226 2.392041 3.400854 4.834114 11 H 3.338070 3.578498 2.400140 2.766862 4.003732 12 C 2.710165 2.118713 2.900090 3.045637 3.436175 13 H 3.398799 2.389319 3.573733 3.877384 4.155953 14 H 2.763064 2.403950 3.575013 3.329601 3.144892 15 H 2.762335 2.673308 1.100751 2.167480 3.848331 16 H 2.167138 1.100662 2.669958 2.760210 3.111459 6 7 8 9 10 6 H 0.000000 7 H 2.475007 0.000000 8 H 4.283444 4.996380 0.000000 9 C 3.438436 2.576640 3.679868 0.000000 10 H 4.161037 2.606012 4.373975 1.100190 0.000000 11 H 3.149178 2.542895 4.350341 1.099587 1.858253 12 C 3.895922 3.681208 2.575899 1.382865 2.154748 13 H 4.833034 4.383733 2.598104 2.155030 2.482588 14 H 3.990040 4.343455 2.552173 2.154456 3.101396 15 H 3.111159 1.852598 3.729870 2.369717 2.314427 16 H 3.846599 3.726657 1.852825 2.911827 3.240474 11 12 13 14 15 11 H 0.000000 12 C 2.154953 0.000000 13 H 3.100947 1.100234 0.000000 14 H 2.482967 1.099636 1.858254 0.000000 15 H 3.040359 2.921976 3.259549 3.805315 0.000000 16 H 3.798912 2.367907 2.316646 3.043835 2.095007 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 -1.253321 -0.702275 0.285499 2 6 0 -0.379566 -1.414348 -0.513648 3 6 0 -0.388099 1.414307 -0.510516 4 6 0 -1.256408 0.695048 0.287632 5 1 0 -1.841269 -1.228833 1.054254 6 1 0 -1.845209 1.216394 1.059379 7 1 0 -0.278973 2.498097 -0.365332 8 1 0 -0.265356 -2.498257 -0.373564 9 6 0 1.455376 0.694348 0.249160 10 1 0 1.997537 1.241318 -0.536526 11 1 0 1.301245 1.248469 1.186329 12 6 0 1.456635 -0.688505 0.254768 13 1 0 2.003452 -1.241230 -0.523693 14 1 0 1.300403 -1.234477 1.196419 15 1 0 -0.094802 1.051024 -1.507339 16 1 0 -0.084720 -1.043958 -1.507295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767705 3.8589791 2.4542439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2046712315 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111656275144 A.U. after 12 cycles Convg = 0.3784D-08 -V/T = 1.0052 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 -0.000074055 -0.000183900 -0.000057199 2 6 0.000075062 -0.000053575 0.000038886 3 6 0.000248662 0.000344249 -0.000035579 4 6 -0.000409040 -0.000104715 -0.000078862 5 1 -0.000033226 -0.000025032 0.000040940 6 1 -0.000047406 -0.000029391 0.000018613 7 1 0.000042205 0.000039404 -0.000017088 8 1 -0.000001732 0.000005874 -0.000033105 9 6 0.000017266 -0.000000982 -0.000002367 10 1 -0.000004696 0.000025180 0.000026098 11 1 -0.000010836 -0.000024720 0.000041973 12 6 0.000030155 0.000065340 0.000083883 13 1 0.000001004 0.000000263 -0.000008421 14 1 0.000014116 -0.000027772 -0.000026003 15 1 0.000035196 -0.000016328 0.000069974 16 1 0.000117325 -0.000013893 -0.000061743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409040 RMS 0.000099222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000473343 RMS 0.000060486 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 39 40 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15484 0.00138 0.00944 0.01060 0.01159 Eigenvalues --- 0.01240 0.01537 0.01661 0.01896 0.02051 Eigenvalues --- 0.02330 0.02420 0.02883 0.03003 0.03273 Eigenvalues --- 0.03734 0.04426 0.04705 0.04843 0.05429 Eigenvalues --- 0.06191 0.06436 0.06950 0.08718 0.10545 Eigenvalues --- 0.11430 0.11990 0.14521 0.29574 0.30818 Eigenvalues --- 0.31107 0.31607 0.32870 0.33264 0.37733 Eigenvalues --- 0.37955 0.40312 0.40428 0.42001 0.50935 Eigenvalues --- 0.54644 0.61480 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 D24 1 0.57424 0.46791 -0.22215 -0.21841 -0.21472 R2 R7 R1 D3 D46 1 0.20964 -0.16784 -0.16720 0.16132 0.13290 RFO step: Lambda0=6.137101369D-09 Lambda=-3.46531383D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404193 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00019 0.00000 0.00017 0.00017 2.61123 R2 2.64057 0.00020 0.00000 0.00024 0.00024 2.64081 R3 2.08207 0.00004 0.00000 0.00007 0.00007 2.08215 R4 2.07657 -0.00001 0.00000 0.00002 0.00002 2.07659 R5 4.00379 0.00006 0.00000 0.00127 0.00128 4.00506 R6 2.07995 0.00009 0.00000 0.00016 0.00016 2.08011 R7 2.61051 0.00047 0.00000 0.00064 0.00064 2.61116 R8 2.07663 0.00002 0.00000 -0.00003 -0.00003 2.07659 R9 4.00597 0.00009 0.00000 -0.00149 -0.00149 4.00448 R10 2.08012 0.00001 0.00000 0.00006 0.00007 2.08019 R11 2.08220 0.00004 0.00000 -0.00003 -0.00003 2.08217 R12 2.07906 0.00001 0.00000 0.00006 0.00006 2.07911 R13 2.07792 0.00002 0.00000 0.00008 0.00008 2.07799 R14 2.61324 0.00002 0.00000 0.00009 0.00009 2.61333 R15 4.47812 -0.00003 0.00000 -0.00175 -0.00175 4.47636 R16 5.50256 0.00007 0.00000 0.01085 0.01084 5.51340 R17 2.07914 0.00000 0.00000 -0.00005 -0.00005 2.07910 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07802 R19 4.47470 0.00000 0.00000 0.00197 0.00198 4.47667 A1 2.11488 -0.00001 0.00000 0.00013 0.00013 2.11501 A2 2.08830 0.00001 0.00000 -0.00010 -0.00010 2.08819 A3 2.06652 0.00000 0.00000 -0.00012 -0.00012 2.06640 A4 2.09478 -0.00003 0.00000 -0.00045 -0.00045 2.09433 A5 1.73324 0.00004 0.00000 0.00065 0.00065 1.73389 A6 2.11544 0.00005 0.00000 0.00059 0.00060 2.11604 A7 1.77380 0.00002 0.00000 0.00011 0.00012 1.77392 A8 2.00333 -0.00002 0.00000 -0.00060 -0.00060 2.00273 A9 2.09392 0.00000 0.00000 0.00050 0.00051 2.09443 A10 1.73425 0.00000 0.00000 -0.00054 -0.00055 1.73370 A11 2.11632 0.00001 0.00000 -0.00025 -0.00025 2.11607 A12 1.77343 0.00002 0.00000 0.00057 0.00057 1.77400 A13 2.00278 0.00001 0.00000 -0.00018 -0.00018 2.00260 A14 2.11577 -0.00009 0.00000 -0.00071 -0.00071 2.11505 A15 2.06622 0.00001 0.00000 0.00014 0.00014 2.06636 A16 2.08772 0.00008 0.00000 0.00044 0.00044 2.08816 A17 1.57457 -0.00001 0.00000 -0.00071 -0.00071 1.57386 A18 1.58318 0.00000 0.00000 0.00288 0.00290 1.58608 A19 1.91970 0.00003 0.00000 -0.00103 -0.00105 1.91865 A20 1.07769 0.00004 0.00000 -0.00125 -0.00124 1.07644 A21 2.01218 0.00000 0.00000 -0.00022 -0.00022 2.01197 A22 2.09394 -0.00001 0.00000 0.00030 0.00030 2.09424 A23 1.28512 -0.00001 0.00000 0.00241 0.00242 1.28755 A24 1.69780 0.00000 0.00000 0.00590 0.00590 1.70370 A25 2.09509 0.00000 0.00000 -0.00054 -0.00054 2.09455 A26 2.05353 0.00001 0.00000 0.00401 0.00401 2.05753 A27 2.40508 0.00002 0.00000 -0.00378 -0.00378 2.40130 A28 1.72553 0.00001 0.00000 -0.00459 -0.00460 1.72093 A29 0.79083 0.00003 0.00000 -0.00169 -0.00168 0.78915 A30 1.91806 0.00004 0.00000 0.00091 0.00090 1.91896 A31 1.57281 0.00000 0.00000 0.00133 0.00133 1.57414 A32 1.58814 -0.00004 0.00000 -0.00285 -0.00284 1.58531 A33 2.09434 -0.00003 0.00000 -0.00012 -0.00012 2.09422 A34 2.09421 0.00004 0.00000 0.00032 0.00032 2.09453 A35 2.01205 -0.00001 0.00000 0.00003 0.00003 2.01208 A36 1.28866 -0.00002 0.00000 -0.00160 -0.00159 1.28706 A37 2.06033 -0.00003 0.00000 -0.00383 -0.00383 2.05650 A38 1.36741 0.00002 0.00000 -0.00355 -0.00355 1.36386 D1 2.95120 0.00002 0.00000 -0.00006 -0.00006 2.95115 D2 1.04340 -0.00002 0.00000 -0.00046 -0.00046 1.04294 D3 -0.60301 0.00000 0.00000 -0.00148 -0.00148 -0.60450 D4 -0.01183 0.00003 0.00000 0.00058 0.00058 -0.01125 D5 -1.91963 0.00000 0.00000 0.00018 0.00018 -1.91946 D6 2.71714 0.00001 0.00000 -0.00084 -0.00084 2.71629 D7 0.00205 -0.00001 0.00000 -0.00222 -0.00222 -0.00018 D8 -2.96313 0.00000 0.00000 -0.00144 -0.00144 -2.96457 D9 2.96725 -0.00003 0.00000 -0.00285 -0.00285 2.96440 D10 0.00207 -0.00001 0.00000 -0.00207 -0.00207 0.00000 D11 -0.91121 -0.00004 0.00000 0.00751 0.00752 -0.90369 D12 -3.04346 -0.00002 0.00000 0.00687 0.00687 -3.03659 D13 1.22756 -0.00001 0.00000 0.00684 0.00684 1.23440 D14 -3.06602 -0.00002 0.00000 0.00773 0.00773 -3.05828 D15 1.08492 0.00000 0.00000 0.00708 0.00708 1.09200 D16 -0.92724 0.00001 0.00000 0.00705 0.00705 -0.92018 D17 1.30824 0.00003 0.00000 0.00033 0.00033 1.30856 D18 -2.22578 0.00001 0.00000 -0.00102 -0.00101 -2.22680 D19 -2.95014 0.00002 0.00000 -0.00146 -0.00146 -2.95159 D20 0.01290 -0.00001 0.00000 -0.00228 -0.00228 0.01062 D21 -1.04243 0.00004 0.00000 -0.00094 -0.00094 -1.04337 D22 1.92061 0.00002 0.00000 -0.00177 -0.00176 1.91885 D23 0.60570 -0.00003 0.00000 -0.00163 -0.00163 0.60407 D24 -2.71444 -0.00005 0.00000 -0.00245 -0.00245 -2.71690 D25 3.03062 0.00002 0.00000 0.00802 0.00802 3.03864 D26 -1.24029 0.00002 0.00000 0.00782 0.00782 -1.23247 D27 0.89767 0.00003 0.00000 0.00824 0.00824 0.90591 D28 1.31758 0.00001 0.00000 0.00083 0.00082 1.31841 D29 -1.09845 0.00003 0.00000 0.00856 0.00856 -1.08989 D30 0.91382 0.00003 0.00000 0.00836 0.00836 0.92219 D31 3.05179 0.00004 0.00000 0.00878 0.00878 3.06057 D32 -2.81149 0.00002 0.00000 0.00136 0.00136 -2.81012 D33 0.00792 -0.00002 0.00000 -0.00920 -0.00921 -0.00129 D34 1.79172 -0.00001 0.00000 -0.00699 -0.00699 1.78473 D35 -1.79513 -0.00001 0.00000 -0.00639 -0.00640 -1.80153 D36 -1.77900 -0.00002 0.00000 -0.00777 -0.00776 -1.78676 D37 0.00481 -0.00001 0.00000 -0.00555 -0.00555 -0.00074 D38 2.70113 -0.00001 0.00000 -0.00495 -0.00495 2.69618 D39 1.80626 0.00000 0.00000 -0.00654 -0.00654 1.79972 D40 -2.69312 0.00001 0.00000 -0.00432 -0.00433 -2.69744 D41 0.00321 0.00001 0.00000 -0.00373 -0.00373 -0.00052 D42 -0.44984 -0.00002 0.00000 -0.00752 -0.00752 -0.45735 D43 1.33397 -0.00001 0.00000 -0.00531 -0.00530 1.32867 D44 -2.25289 -0.00001 0.00000 -0.00471 -0.00471 -2.25759 D45 -1.69776 -0.00002 0.00000 -0.00199 -0.00199 -1.69975 D46 3.07897 0.00000 0.00000 0.00226 0.00227 3.08124 D47 -0.73560 0.00003 0.00000 0.00718 0.00717 -0.72843 D48 -2.18720 0.00000 0.00000 -0.00250 -0.00250 -2.18970 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.014655 0.001800 NO RMS Displacement 0.004043 0.001200 NO Predicted change in Energy=-1.730339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059041 0.043171 -0.161419 2 6 0 0.287932 -0.253096 -0.076183 3 6 0 -0.633844 2.418453 0.036127 4 6 0 -1.514445 1.363178 -0.106028 5 1 0 -1.800553 -0.769783 -0.104109 6 1 0 -2.597490 1.540072 -0.007177 7 1 0 -1.014157 3.425598 0.256516 8 1 0 0.614089 -1.293757 0.058703 9 6 0 0.250723 1.881227 1.885299 10 1 0 0.963211 2.714188 1.790331 11 1 0 -0.680819 2.118716 2.419162 12 6 0 0.702551 0.575378 1.829998 13 1 0 1.774311 0.369734 1.690344 14 1 0 0.130612 -0.225678 2.320303 15 1 0 0.365652 2.394008 -0.424464 16 1 0 1.048009 0.415710 -0.508185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381802 0.000000 3 C 2.421112 2.828332 0.000000 4 C 1.397455 2.421115 1.381764 0.000000 5 H 1.101824 2.151631 3.397900 2.152065 0.000000 6 H 2.152052 3.397922 2.151589 1.101839 2.445390 7 H 3.408445 3.916493 1.098886 2.152975 4.283654 8 H 2.152950 1.098885 3.916421 3.408387 2.476197 9 C 3.046800 2.898989 2.119082 2.711010 3.897862 10 H 3.877263 3.569965 2.390663 3.400027 4.833771 11 H 3.333217 3.576411 2.402270 2.764480 3.995513 12 C 2.711493 2.119388 2.898422 3.046949 3.437405 13 H 3.400522 2.391204 3.568318 3.876828 4.159111 14 H 2.765231 2.401801 3.576770 3.334331 3.146938 15 H 2.761409 2.671049 1.100788 2.167666 3.847680 16 H 2.167647 1.100747 2.671308 2.761449 3.111748 6 7 8 9 10 6 H 0.000000 7 H 2.476224 0.000000 8 H 4.283593 4.996262 0.000000 9 C 3.436593 2.576420 3.680899 0.000000 10 H 4.157905 2.601667 4.379960 1.100219 0.000000 11 H 3.145724 2.548744 4.346668 1.099627 1.858185 12 C 3.898220 3.680582 2.576622 1.382913 2.155000 13 H 4.833623 4.378324 2.602992 2.154980 2.482811 14 H 3.997197 4.347590 2.547426 2.154694 3.101114 15 H 3.111839 1.852507 3.727571 2.368789 2.316227 16 H 3.847709 3.727831 1.852546 2.917564 3.251672 11 12 13 14 15 11 H 0.000000 12 C 2.154696 0.000000 13 H 3.101254 1.100210 0.000000 14 H 2.482816 1.099638 1.858255 0.000000 15 H 3.042548 2.916079 3.248757 3.801546 0.000000 16 H 3.802425 2.368953 2.315849 3.041931 2.094347 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 -1.255813 -0.697357 0.286849 2 6 0 -0.385378 -1.413958 -0.512027 3 6 0 -0.382111 1.414371 -0.512546 4 6 0 -1.254246 0.700097 0.286494 5 1 0 -1.844189 -1.220485 1.057671 6 1 0 -1.841466 1.224904 1.057078 7 1 0 -0.269610 2.498283 -0.371019 8 1 0 -0.275006 -2.497976 -0.369646 9 6 0 1.456533 0.690083 0.252504 10 1 0 2.002139 1.240121 -0.528684 11 1 0 1.301317 1.239555 1.192275 12 6 0 1.455447 -0.692829 0.251609 13 1 0 1.999611 -1.242688 -0.530698 14 1 0 1.299851 -1.243261 1.190769 15 1 0 -0.088129 1.046726 -1.507606 16 1 0 -0.091104 -1.047618 -1.507437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766815 3.8584666 2.4542928 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2016348411 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654707213 A.U. after 12 cycles Convg = 0.4551D-08 -V/T = 1.0052 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 -0.000045696 -0.000018297 0.000007388 2 6 0.000057454 -0.000029833 -0.000014733 3 6 0.000078987 0.000101192 -0.000015248 4 6 -0.000099883 -0.000051027 0.000005850 5 1 -0.000014185 -0.000007111 -0.000001105 6 1 -0.000010497 -0.000003301 -0.000011599 7 1 0.000000095 0.000002389 0.000009142 8 1 0.000010949 0.000000660 0.000001897 9 6 0.000017955 0.000000393 -0.000004623 10 1 0.000000779 0.000002116 -0.000006521 11 1 -0.000004930 0.000001952 0.000005886 12 6 -0.000015005 -0.000006836 0.000002234 13 1 -0.000002447 -0.000005572 -0.000002279 14 1 0.000006239 -0.000000951 0.000004799 15 1 -0.000002439 0.000010055 0.000007151 16 1 0.000022626 0.000004171 0.000011762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101192 RMS 0.000028356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124832 RMS 0.000016460 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 39 40 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15558 0.00166 0.00912 0.01092 0.01156 Eigenvalues --- 0.01219 0.01520 0.01649 0.01908 0.02062 Eigenvalues --- 0.02351 0.02455 0.02888 0.03024 0.03254 Eigenvalues --- 0.03737 0.04431 0.04721 0.04850 0.05436 Eigenvalues --- 0.06196 0.06420 0.06946 0.08733 0.10487 Eigenvalues --- 0.11463 0.11944 0.14472 0.29596 0.30814 Eigenvalues --- 0.31108 0.31613 0.32864 0.33274 0.37733 Eigenvalues --- 0.37979 0.40319 0.40428 0.42022 0.51050 Eigenvalues --- 0.54805 0.61794 Eigenvectors required to have negative eigenvalues: R9 R5 D23 R14 D24 1 0.57553 0.46824 -0.22254 -0.22167 -0.22084 R2 R7 R1 D3 D6 1 0.20949 -0.16742 -0.16710 0.15708 0.12831 RFO step: Lambda0=1.616004996D-09 Lambda=-1.41894687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061295 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00008 0.00000 0.00014 0.00014 2.61137 R2 2.64081 0.00004 0.00000 0.00006 0.00006 2.64087 R3 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R4 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R5 4.00506 0.00001 0.00000 -0.00035 -0.00035 4.00472 R6 2.08011 0.00002 0.00000 0.00004 0.00004 2.08015 R7 2.61116 0.00012 0.00000 0.00023 0.00023 2.61139 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00448 0.00001 0.00000 0.00039 0.00039 4.00488 R10 2.08019 0.00000 0.00000 -0.00005 -0.00005 2.08013 R11 2.08217 0.00001 0.00000 0.00000 0.00000 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R14 2.61333 0.00001 0.00000 0.00001 0.00001 2.61334 R15 4.47636 0.00000 0.00000 -0.00012 -0.00012 4.47625 R16 5.51340 0.00001 0.00000 -0.00160 -0.00160 5.51180 R17 2.07910 0.00000 0.00000 0.00002 0.00002 2.07911 R18 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R19 4.47667 -0.00001 0.00000 -0.00043 -0.00043 4.47624 A1 2.11501 0.00000 0.00000 0.00004 0.00004 2.11505 A2 2.08819 0.00001 0.00000 0.00001 0.00001 2.08820 A3 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A4 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A5 1.73389 0.00000 0.00000 -0.00010 -0.00010 1.73378 A6 2.11604 0.00001 0.00000 0.00013 0.00013 2.11617 A7 1.77392 0.00000 0.00000 0.00003 0.00003 1.77394 A8 2.00273 0.00000 0.00000 -0.00011 -0.00011 2.00262 A9 2.09443 0.00000 0.00000 -0.00005 -0.00005 2.09437 A10 1.73370 -0.00001 0.00000 0.00011 0.00011 1.73382 A11 2.11607 0.00001 0.00000 0.00006 0.00006 2.11613 A12 1.77400 0.00000 0.00000 -0.00012 -0.00012 1.77388 A13 2.00260 0.00000 0.00000 0.00009 0.00009 2.00270 A14 2.11505 -0.00002 0.00000 -0.00003 -0.00003 2.11502 A15 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 A16 2.08816 0.00002 0.00000 0.00008 0.00008 2.08824 A17 1.57386 -0.00001 0.00000 0.00002 0.00002 1.57388 A18 1.58608 -0.00001 0.00000 -0.00032 -0.00032 1.58576 A19 1.91865 0.00001 0.00000 0.00018 0.00018 1.91882 A20 1.07644 0.00002 0.00000 0.00030 0.00030 1.07674 A21 2.01197 0.00000 0.00000 0.00004 0.00004 2.01200 A22 2.09424 0.00000 0.00000 -0.00002 -0.00002 2.09422 A23 1.28755 -0.00001 0.00000 -0.00046 -0.00046 1.28709 A24 1.70370 0.00000 0.00000 -0.00097 -0.00097 1.70273 A25 2.09455 0.00000 0.00000 0.00003 0.00003 2.09457 A26 2.05753 -0.00001 0.00000 -0.00045 -0.00045 2.05708 A27 2.40130 0.00001 0.00000 0.00075 0.00075 2.40205 A28 1.72093 0.00001 0.00000 0.00069 0.00069 1.72161 A29 0.78915 0.00002 0.00000 0.00031 0.00031 0.78945 A30 1.91896 0.00001 0.00000 -0.00011 -0.00011 1.91884 A31 1.57414 -0.00001 0.00000 -0.00021 -0.00021 1.57393 A32 1.58531 0.00000 0.00000 0.00049 0.00049 1.58580 A33 2.09422 0.00000 0.00000 -0.00001 -0.00001 2.09421 A34 2.09453 0.00001 0.00000 0.00005 0.00005 2.09458 A35 2.01208 0.00000 0.00000 -0.00011 -0.00011 2.01197 A36 1.28706 -0.00001 0.00000 0.00014 0.00014 1.28721 A37 2.05650 0.00000 0.00000 0.00064 0.00064 2.05714 A38 1.36386 0.00001 0.00000 0.00048 0.00048 1.36434 D1 2.95115 0.00000 0.00000 0.00020 0.00020 2.95135 D2 1.04294 -0.00001 0.00000 0.00022 0.00022 1.04316 D3 -0.60450 0.00001 0.00000 0.00035 0.00035 -0.60414 D4 -0.01125 0.00000 0.00000 0.00013 0.00013 -0.01112 D5 -1.91946 -0.00001 0.00000 0.00015 0.00015 -1.91931 D6 2.71629 0.00001 0.00000 0.00028 0.00028 2.71657 D7 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00002 D8 -2.96457 0.00000 0.00000 -0.00013 -0.00013 -2.96470 D9 2.96440 0.00000 0.00000 0.00023 0.00023 2.96463 D10 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D11 -0.90369 -0.00001 0.00000 -0.00121 -0.00121 -0.90491 D12 -3.03659 -0.00001 0.00000 -0.00108 -0.00108 -3.03768 D13 1.23440 0.00000 0.00000 -0.00097 -0.00097 1.23343 D14 -3.05828 -0.00001 0.00000 -0.00122 -0.00122 -3.05950 D15 1.09200 -0.00001 0.00000 -0.00109 -0.00109 1.09091 D16 -0.92018 0.00000 0.00000 -0.00098 -0.00098 -0.92116 D17 1.30856 0.00000 0.00000 -0.00008 -0.00008 1.30849 D18 -2.22680 0.00000 0.00000 0.00009 0.00009 -2.22670 D19 -2.95159 0.00001 0.00000 0.00041 0.00041 -2.95118 D20 0.01062 0.00001 0.00000 0.00069 0.00069 0.01131 D21 -1.04337 0.00001 0.00000 0.00031 0.00031 -1.04305 D22 1.91885 0.00001 0.00000 0.00059 0.00059 1.91944 D23 0.60407 0.00000 0.00000 0.00011 0.00011 0.60418 D24 -2.71690 0.00000 0.00000 0.00039 0.00039 -2.71651 D25 3.03864 0.00000 0.00000 -0.00122 -0.00122 3.03742 D26 -1.23247 0.00000 0.00000 -0.00119 -0.00119 -1.23366 D27 0.90591 0.00000 0.00000 -0.00125 -0.00125 0.90466 D28 1.31841 0.00000 0.00000 -0.00008 -0.00008 1.31832 D29 -1.08989 0.00000 0.00000 -0.00128 -0.00128 -1.09117 D30 0.92219 0.00000 0.00000 -0.00124 -0.00124 0.92094 D31 3.06057 0.00000 0.00000 -0.00131 -0.00131 3.05926 D32 -2.81012 0.00000 0.00000 -0.00014 -0.00014 -2.81027 D33 -0.00129 0.00000 0.00000 0.00143 0.00143 0.00014 D34 1.78473 0.00000 0.00000 0.00108 0.00108 1.78581 D35 -1.80153 0.00000 0.00000 0.00087 0.00087 -1.80066 D36 -1.78676 0.00000 0.00000 0.00130 0.00130 -1.78547 D37 -0.00074 0.00000 0.00000 0.00095 0.00095 0.00021 D38 2.69618 0.00000 0.00000 0.00073 0.00073 2.69691 D39 1.79972 0.00000 0.00000 0.00117 0.00117 1.80089 D40 -2.69744 0.00000 0.00000 0.00082 0.00082 -2.69662 D41 -0.00052 0.00000 0.00000 0.00060 0.00060 0.00008 D42 -0.45735 0.00000 0.00000 0.00115 0.00115 -0.45620 D43 1.32867 0.00000 0.00000 0.00080 0.00080 1.32947 D44 -2.25759 -0.00001 0.00000 0.00059 0.00059 -2.25701 D45 -1.69975 -0.00001 0.00000 0.00047 0.00047 -1.69928 D46 3.08124 0.00000 0.00000 -0.00014 -0.00014 3.08110 D47 -0.72843 0.00001 0.00000 -0.00073 -0.00073 -0.72916 D48 -2.18970 0.00000 0.00000 0.00058 0.00058 -2.18913 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002090 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-7.013448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058910 0.043104 -0.161487 2 6 0 0.288201 -0.252876 -0.076177 3 6 0 -0.634251 2.418587 0.036148 4 6 0 -1.514685 1.363012 -0.106004 5 1 0 -1.800254 -0.770041 -0.104379 6 1 0 -2.597798 1.539608 -0.007343 7 1 0 -1.014818 3.425538 0.256992 8 1 0 0.614633 -1.293489 0.058442 9 6 0 0.251263 1.881292 1.885086 10 1 0 0.964311 2.713688 1.789368 11 1 0 -0.679911 2.119705 2.419199 12 6 0 0.702138 0.575089 1.830170 13 1 0 1.773809 0.368628 1.690969 14 1 0 0.129552 -0.225467 2.320533 15 1 0 0.365165 2.394507 -0.424569 16 1 0 1.048294 0.416234 -0.507733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.421222 2.828471 0.000000 4 C 1.397486 2.421236 1.381886 0.000000 5 H 1.101842 2.151720 3.398038 2.152085 0.000000 6 H 2.152084 3.398048 2.151747 1.101841 2.445398 7 H 3.408508 3.916578 1.098887 2.153054 4.283734 8 H 2.153043 1.098888 3.916595 3.408524 2.476326 9 C 3.046957 2.898722 2.119291 2.711389 3.898238 10 H 3.877019 3.569018 2.390871 3.400321 4.833784 11 H 3.334044 3.576770 2.402154 2.765155 3.996779 12 C 2.711271 2.119204 2.898782 3.046949 3.437123 13 H 3.400273 2.390837 3.569246 3.877126 4.158578 14 H 2.764958 2.402111 3.576707 3.333896 3.146570 15 H 2.761575 2.671317 1.100760 2.167787 3.847847 16 H 2.167814 1.100768 2.671363 2.761636 3.111940 6 7 8 9 10 6 H 0.000000 7 H 2.476374 0.000000 8 H 4.283746 4.996373 0.000000 9 C 3.437322 2.576499 3.680747 0.000000 10 H 4.158756 2.602279 4.379024 1.100220 0.000000 11 H 3.146888 2.548038 4.347288 1.099638 1.858217 12 C 3.898246 3.680745 2.576482 1.382921 2.154996 13 H 4.833881 4.379204 2.602204 2.154990 2.482797 14 H 3.996615 4.347139 2.548142 2.154730 3.101225 15 H 3.111925 1.852539 3.727848 2.368728 2.315680 16 H 3.847901 3.727887 1.852503 2.916717 3.249927 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101183 1.100220 0.000000 14 H 2.482902 1.099637 1.858194 0.000000 15 H 3.042157 2.916793 3.250226 3.802021 0.000000 16 H 3.802031 2.368723 2.315800 3.042196 2.094551 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 -1.254966 -0.698951 0.286642 2 6 0 -0.383446 -1.414273 -0.512330 3 6 0 -0.383962 1.414198 -0.512278 4 6 0 -1.255240 0.698536 0.286666 5 1 0 -1.842841 -1.223036 1.057222 6 1 0 -1.843360 1.222362 1.057234 7 1 0 -0.272612 2.498155 -0.370187 8 1 0 -0.271812 -2.498218 -0.370352 9 6 0 1.455919 0.691681 0.252052 10 1 0 2.000609 1.241638 -0.529833 11 1 0 1.300603 1.241711 1.191492 12 6 0 1.456075 -0.691239 0.252137 13 1 0 2.001053 -1.241159 -0.529573 14 1 0 1.300805 -1.241191 1.191629 15 1 0 -0.089571 1.047290 -1.507459 16 1 0 -0.089155 -1.047261 -1.507511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764352 3.8582884 2.4541407 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994045682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654647730 A.U. after 11 cycles Convg = 0.2073D-08 -V/T = 1.0052 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 0.000006452 0.000014360 -0.000000479 2 6 -0.000009473 0.000001928 0.000005731 3 6 -0.000017679 -0.000019460 0.000011470 4 6 0.000023391 -0.000000666 0.000003571 5 1 0.000001434 0.000001372 -0.000002472 6 1 0.000003003 0.000001534 0.000000606 7 1 0.000001207 -0.000000906 -0.000004080 8 1 -0.000000815 0.000000674 0.000001727 9 6 -0.000006164 0.000001719 -0.000009663 10 1 -0.000001141 -0.000000552 0.000003097 11 1 0.000001907 -0.000001459 -0.000001574 12 6 0.000001586 -0.000003320 -0.000002466 13 1 -0.000000031 -0.000000722 -0.000002958 14 1 -0.000001223 0.000002492 0.000003144 15 1 0.000000903 0.000003717 -0.000003304 16 1 -0.000003357 -0.000000710 -0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023391 RMS 0.000006528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024329 RMS 0.000003637 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 20 21 22 24 25 26 28 29 30 31 32 33 34 36 37 38 39 40 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15503 0.00145 0.00936 0.01088 0.01157 Eigenvalues --- 0.01230 0.01511 0.01643 0.01906 0.02049 Eigenvalues --- 0.02352 0.02468 0.02877 0.03033 0.03247 Eigenvalues --- 0.03741 0.04439 0.04728 0.04848 0.05407 Eigenvalues --- 0.06198 0.06420 0.06950 0.08713 0.10448 Eigenvalues --- 0.11476 0.11869 0.14437 0.29610 0.30814 Eigenvalues --- 0.31109 0.31625 0.32865 0.33281 0.37733 Eigenvalues --- 0.38043 0.40325 0.40431 0.42060 0.51159 Eigenvalues --- 0.54961 0.61974 Eigenvectors required to have negative eigenvalues: R9 R5 R14 D23 D24 1 0.57357 0.47129 -0.22170 -0.22081 -0.22018 R2 R7 R1 D3 D6 1 0.20892 -0.16799 -0.16707 0.15759 0.12803 RFO step: Lambda0=2.441145341D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R2 2.64087 -0.00002 0.00000 -0.00002 -0.00002 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00472 -0.00001 0.00000 0.00009 0.00009 4.00481 R6 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R7 2.61139 -0.00002 0.00000 -0.00005 -0.00005 2.61133 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00488 -0.00001 0.00000 -0.00005 -0.00005 4.00483 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61334 0.00000 0.00000 -0.00001 -0.00001 2.61333 R15 4.47625 0.00000 0.00000 0.00001 0.00001 4.47625 R16 5.51180 0.00000 0.00000 0.00009 0.00009 5.51189 R17 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R19 4.47624 0.00000 0.00000 0.00002 0.00002 4.47625 A1 2.11505 0.00000 0.00000 0.00000 0.00000 2.11505 A2 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A3 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 A4 2.09436 0.00000 0.00000 0.00001 0.00001 2.09438 A5 1.73378 0.00000 0.00000 0.00002 0.00002 1.73380 A6 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A7 1.77394 0.00000 0.00000 -0.00002 -0.00002 1.77392 A8 2.00262 0.00000 0.00000 0.00002 0.00002 2.00264 A9 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A10 1.73382 0.00000 0.00000 -0.00001 -0.00001 1.73381 A11 2.11613 0.00000 0.00000 0.00002 0.00002 2.11614 A12 1.77388 0.00000 0.00000 0.00004 0.00004 1.77391 A13 2.00270 0.00000 0.00000 -0.00004 -0.00004 2.00266 A14 2.11502 0.00001 0.00000 0.00004 0.00004 2.11506 A15 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A16 2.08824 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A17 1.57388 0.00000 0.00000 0.00000 0.00000 1.57388 A18 1.58576 0.00000 0.00000 0.00000 0.00000 1.58576 A19 1.91882 0.00000 0.00000 0.00001 0.00001 1.91883 A20 1.07674 0.00000 0.00000 0.00000 0.00000 1.07674 A21 2.01200 0.00000 0.00000 0.00000 0.00000 2.01200 A22 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A23 1.28709 0.00000 0.00000 0.00002 0.00002 1.28711 A24 1.70273 0.00000 0.00000 0.00008 0.00008 1.70281 A25 2.09457 0.00000 0.00000 -0.00001 -0.00001 2.09456 A26 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 A27 2.40205 0.00000 0.00000 -0.00007 -0.00007 2.40198 A28 1.72161 0.00000 0.00000 -0.00001 -0.00001 1.72160 A29 0.78945 0.00000 0.00000 0.00002 0.00002 0.78947 A30 1.91884 0.00000 0.00000 0.00000 0.00000 1.91885 A31 1.57393 0.00000 0.00000 -0.00006 -0.00006 1.57387 A32 1.58580 0.00000 0.00000 -0.00001 -0.00001 1.58579 A33 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A34 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A35 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A36 1.28721 0.00000 0.00000 -0.00008 -0.00008 1.28713 A37 2.05714 0.00000 0.00000 -0.00002 -0.00002 2.05713 A38 1.36434 0.00000 0.00000 0.00000 0.00000 1.36433 D1 2.95135 0.00000 0.00000 -0.00009 -0.00009 2.95126 D2 1.04316 0.00000 0.00000 -0.00008 -0.00008 1.04308 D3 -0.60414 0.00000 0.00000 -0.00005 -0.00005 -0.60419 D4 -0.01112 0.00000 0.00000 -0.00011 -0.00011 -0.01123 D5 -1.91931 0.00000 0.00000 -0.00010 -0.00010 -1.91941 D6 2.71657 0.00000 0.00000 -0.00007 -0.00007 2.71650 D7 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D8 -2.96470 0.00000 0.00000 0.00006 0.00006 -2.96464 D9 2.96463 0.00000 0.00000 0.00007 0.00007 2.96469 D10 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D11 -0.90491 0.00000 0.00000 0.00011 0.00011 -0.90480 D12 -3.03768 0.00000 0.00000 0.00010 0.00010 -3.03757 D13 1.23343 0.00000 0.00000 0.00008 0.00008 1.23351 D14 -3.05950 0.00000 0.00000 0.00010 0.00010 -3.05941 D15 1.09091 0.00000 0.00000 0.00009 0.00009 1.09100 D16 -0.92116 0.00000 0.00000 0.00007 0.00007 -0.92110 D17 1.30849 0.00000 0.00000 -0.00001 -0.00001 1.30848 D18 -2.22670 0.00000 0.00000 0.00003 0.00003 -2.22667 D19 -2.95118 0.00000 0.00000 -0.00008 -0.00008 -2.95126 D20 0.01131 0.00000 0.00000 -0.00009 -0.00009 0.01122 D21 -1.04305 0.00000 0.00000 -0.00004 -0.00004 -1.04310 D22 1.91944 0.00000 0.00000 -0.00005 -0.00005 1.91939 D23 0.60418 0.00000 0.00000 -0.00001 -0.00001 0.60417 D24 -2.71651 0.00000 0.00000 -0.00002 -0.00002 -2.71653 D25 3.03742 0.00000 0.00000 0.00007 0.00007 3.03749 D26 -1.23366 0.00000 0.00000 0.00006 0.00006 -1.23359 D27 0.90466 0.00000 0.00000 0.00005 0.00005 0.90471 D28 1.31832 0.00000 0.00000 -0.00003 -0.00003 1.31830 D29 -1.09117 0.00000 0.00000 0.00007 0.00007 -1.09109 D30 0.92094 0.00000 0.00000 0.00007 0.00007 0.92101 D31 3.05926 0.00000 0.00000 0.00006 0.00006 3.05932 D32 -2.81027 0.00000 0.00000 -0.00002 -0.00002 -2.81028 D33 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D34 1.78581 0.00000 0.00000 -0.00015 -0.00015 1.78567 D35 -1.80066 0.00000 0.00000 -0.00007 -0.00007 -1.80074 D36 -1.78547 0.00000 0.00000 -0.00010 -0.00010 -1.78557 D37 0.00021 0.00000 0.00000 -0.00016 -0.00016 0.00005 D38 2.69691 0.00000 0.00000 -0.00008 -0.00008 2.69683 D39 1.80089 0.00000 0.00000 -0.00009 -0.00009 1.80080 D40 -2.69662 0.00000 0.00000 -0.00015 -0.00015 -2.69677 D41 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D42 -0.45620 0.00000 0.00000 -0.00009 -0.00009 -0.45629 D43 1.32947 0.00000 0.00000 -0.00014 -0.00014 1.32933 D44 -2.25701 0.00000 0.00000 -0.00007 -0.00007 -2.25708 D45 -1.69928 0.00000 0.00000 -0.00001 -0.00001 -1.69929 D46 3.08110 0.00000 0.00000 0.00004 0.00004 3.08114 D47 -0.72916 0.00000 0.00000 0.00008 0.00008 -0.72908 D48 -2.18913 0.00000 0.00000 -0.00003 -0.00003 -2.18915 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.709768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(9,15) 2.3687 -DE/DX = 0.0 ! ! R16 R(9,16) 2.9167 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,16) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1834 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6452 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3937 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9982 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3383 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2478 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6395 -DE/DX = 0.0 ! ! A8 A(8,2,16) 114.7418 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.9988 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.3404 -DE/DX = 0.0 ! ! A11 A(4,3,15) 121.2451 -DE/DX = 0.0 ! ! A12 A(7,3,9) 101.6357 -DE/DX = 0.0 ! ! A13 A(7,3,15) 114.746 -DE/DX = 0.0 ! ! A14 A(1,4,3) 121.1817 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.3937 -DE/DX = 0.0 ! ! A16 A(3,4,6) 119.6471 -DE/DX = 0.0 ! ! A17 A(3,9,10) 90.1768 -DE/DX = 0.0 ! ! A18 A(3,9,11) 90.8574 -DE/DX = 0.0 ! ! A19 A(3,9,12) 109.9405 -DE/DX = 0.0 ! ! A20 A(3,9,16) 61.6925 -DE/DX = 0.0 ! ! A21 A(10,9,11) 115.2793 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.99 -DE/DX = 0.0 ! ! A23 A(10,9,15) 73.7449 -DE/DX = 0.0 ! ! A24 A(10,9,16) 97.5593 -DE/DX = 0.0 ! ! A25 A(11,9,12) 120.0102 -DE/DX = 0.0 ! ! A26 A(11,9,15) 117.8623 -DE/DX = 0.0 ! ! A27 A(11,9,16) 137.6272 -DE/DX = 0.0 ! ! A28 A(12,9,15) 98.6412 -DE/DX = 0.0 ! ! A29 A(15,9,16) 45.2324 -DE/DX = 0.0 ! ! A30 A(2,12,9) 109.9416 -DE/DX = 0.0 ! ! A31 A(2,12,13) 90.1793 -DE/DX = 0.0 ! ! A32 A(2,12,14) 90.8595 -DE/DX = 0.0 ! ! A33 A(9,12,13) 119.9894 -DE/DX = 0.0 ! ! A34 A(9,12,14) 120.0105 -DE/DX = 0.0 ! ! A35 A(13,12,14) 115.2772 -DE/DX = 0.0 ! ! A36 A(13,12,16) 73.7515 -DE/DX = 0.0 ! ! A37 A(14,12,16) 117.8657 -DE/DX = 0.0 ! ! A38 A(2,16,9) 78.1707 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0998 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7688 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.615 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6372 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9682 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 155.6481 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8649 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8605 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.003 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8473 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0461 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6705 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2967 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5045 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7788 -DE/DX = 0.0 ! ! D17 D(1,2,16,9) 74.9707 -DE/DX = 0.0 ! ! D18 D(8,2,16,9) -127.5807 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -169.0904 -DE/DX = 0.0 ! ! D20 D(7,3,4,6) 0.648 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) -59.7626 -DE/DX = 0.0 ! ! D22 D(9,3,4,6) 109.9758 -DE/DX = 0.0 ! ! D23 D(15,3,4,1) 34.6172 -DE/DX = 0.0 ! ! D24 D(15,3,4,6) -155.6444 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) 174.0313 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) -70.6833 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 51.8332 -DE/DX = 0.0 ! ! D28 D(4,3,9,16) 75.5342 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.5193 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7661 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2826 -DE/DX = 0.0 ! ! D32 D(7,3,9,16) -161.0163 -DE/DX = 0.0 ! ! D33 D(3,9,12,2) 0.0082 -DE/DX = 0.0 ! ! D34 D(3,9,12,13) 102.3196 -DE/DX = 0.0 ! ! D35 D(3,9,12,14) -103.1704 -DE/DX = 0.0 ! ! D36 D(10,9,12,2) -102.2997 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 0.0118 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 154.5217 -DE/DX = 0.0 ! ! D39 D(11,9,12,2) 103.1834 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -154.5052 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 0.0048 -DE/DX = 0.0 ! ! D42 D(15,9,12,2) -26.1384 -DE/DX = 0.0 ! ! D43 D(15,9,12,13) 76.173 -DE/DX = 0.0 ! ! D44 D(15,9,12,14) -129.317 -DE/DX = 0.0 ! ! D45 D(3,9,16,2) -97.3618 -DE/DX = 0.0 ! ! D46 D(10,9,16,2) 176.534 -DE/DX = 0.0 ! ! D47 D(11,9,16,2) -41.7779 -DE/DX = 0.0 ! ! D48 D(15,9,16,2) -125.4277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058910 0.043104 -0.161487 2 6 0 0.288201 -0.252876 -0.076177 3 6 0 -0.634251 2.418587 0.036148 4 6 0 -1.514685 1.363012 -0.106004 5 1 0 -1.800254 -0.770041 -0.104379 6 1 0 -2.597798 1.539608 -0.007343 7 1 0 -1.014818 3.425538 0.256992 8 1 0 0.614633 -1.293489 0.058442 9 6 0 0.251263 1.881292 1.885086 10 1 0 0.964311 2.713688 1.789368 11 1 0 -0.679911 2.119705 2.419199 12 6 0 0.702138 0.575089 1.830170 13 1 0 1.773809 0.368628 1.690969 14 1 0 0.129552 -0.225467 2.320533 15 1 0 0.365165 2.394507 -0.424569 16 1 0 1.048294 0.416234 -0.507733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.421222 2.828471 0.000000 4 C 1.397486 2.421236 1.381886 0.000000 5 H 1.101842 2.151720 3.398038 2.152085 0.000000 6 H 2.152084 3.398048 2.151747 1.101841 2.445398 7 H 3.408508 3.916578 1.098887 2.153054 4.283734 8 H 2.153043 1.098888 3.916595 3.408524 2.476326 9 C 3.046957 2.898722 2.119291 2.711389 3.898238 10 H 3.877019 3.569018 2.390871 3.400321 4.833784 11 H 3.334044 3.576770 2.402154 2.765155 3.996779 12 C 2.711271 2.119204 2.898782 3.046949 3.437123 13 H 3.400273 2.390837 3.569246 3.877126 4.158578 14 H 2.764958 2.402111 3.576707 3.333896 3.146570 15 H 2.761575 2.671317 1.100760 2.167787 3.847847 16 H 2.167814 1.100768 2.671363 2.761636 3.111940 6 7 8 9 10 6 H 0.000000 7 H 2.476374 0.000000 8 H 4.283746 4.996373 0.000000 9 C 3.437322 2.576499 3.680747 0.000000 10 H 4.158756 2.602279 4.379024 1.100220 0.000000 11 H 3.146888 2.548038 4.347288 1.099638 1.858217 12 C 3.898246 3.680745 2.576482 1.382921 2.154996 13 H 4.833881 4.379204 2.602204 2.154990 2.482797 14 H 3.996615 4.347139 2.548142 2.154730 3.101225 15 H 3.111925 1.852539 3.727848 2.368728 2.315680 16 H 3.847901 3.727887 1.852503 2.916717 3.249927 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101183 1.100220 0.000000 14 H 2.482902 1.099637 1.858194 0.000000 15 H 3.042157 2.916793 3.250226 3.802021 0.000000 16 H 3.802031 2.368723 2.315800 3.042196 2.094551 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 -1.254966 -0.698951 0.286642 2 6 0 -0.383446 -1.414273 -0.512330 3 6 0 -0.383962 1.414198 -0.512278 4 6 0 -1.255240 0.698536 0.286666 5 1 0 -1.842841 -1.223036 1.057222 6 1 0 -1.843360 1.222362 1.057234 7 1 0 -0.272612 2.498155 -0.370187 8 1 0 -0.271812 -2.498218 -0.370352 9 6 0 1.455919 0.691681 0.252052 10 1 0 2.000609 1.241638 -0.529833 11 1 0 1.300603 1.241711 1.191492 12 6 0 1.456075 -0.691239 0.252137 13 1 0 2.001053 -1.241159 -0.529573 14 1 0 1.300805 -1.241191 1.191629 15 1 0 -0.089571 1.047290 -1.507459 16 1 0 -0.089155 -1.047261 -1.507511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764352 3.8582884 2.4541407 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165126 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878535 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897619 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895382 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891992 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 H 0.000000 0.891998 0.000000 0.000000 15 H 0.000000 0.000000 0.890068 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.165124 2 C -0.169136 3 C -0.169144 4 C -0.165126 5 H 0.121463 6 H 0.121465 7 H 0.102387 8 H 0.102381 9 C -0.212146 10 H 0.104618 11 H 0.108008 12 C -0.212127 13 H 0.104619 14 H 0.108002 15 H 0.109932 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043661 2 C 0.043174 3 C 0.043174 4 C -0.043661 9 C 0.000480 12 C 0.000494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421994045682D+02 E-N=-2.403665919026D+02 KE=-2.140083932487D+01 1|1|UNPC-CHWS-LAP66|FTS|RAM1|ZDO|C6H10|LL4310|30-Nov-2012|0||# opt=(ca lcfc,ts,noeigen) freq am1 geom=connectivity||TS_dielsalder||0,1|C,-1.0 589095024,0.0431036945,-0.1614865981|C,0.2882012863,-0.2528760113,-0.0 761767252|C,-0.6342505487,2.4185873874,0.0361483757|C,-1.5146846515,1. 3630124739,-0.1060043708|H,-1.8002541646,-0.7700405545,-0.1043785604|H ,-2.5977976992,1.5396083496,-0.0073426419|H,-1.0148175726,3.4255375574 ,0.2569916339|H,0.6146328684,-1.2934889072,0.058442333|C,0.2512633542, 1.8812916489,1.8850862984|H,0.9643108628,2.7136884477,1.7893684837|H,- 0.6799114789,2.1197054834,2.4191987312|C,0.7021376735,0.5750887505,1.8 301700561|H,1.7738094398,0.3686278143,1.6909689738|H,0.1295515261,-0.2 254673816,2.3205328711|H,0.3651650752,2.394506839,-0.4245694299|H,1.04 82939617,0.4162339479,-0.5077328206||Version=EM64W-G09RevC.01|State=1- A|HF=0.1116546|RMSD=2.073e-009|RMSF=6.528e-006|Dipole=0.1724185,0.0541 895,0.126366|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:37:06 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ts_guess.chk ------------- TS_dielsalder ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0589095024,0.0431036945,-0.1614865981 C,0,0.2882012863,-0.2528760113,-0.0761767252 C,0,-0.6342505487,2.4185873874,0.0361483757 C,0,-1.5146846515,1.3630124739,-0.1060043708 H,0,-1.8002541646,-0.7700405545,-0.1043785604 H,0,-2.5977976992,1.5396083496,-0.0073426419 H,0,-1.0148175726,3.4255375574,0.2569916339 H,0,0.6146328684,-1.2934889072,0.058442333 C,0,0.2512633542,1.8812916489,1.8850862984 H,0,0.9643108628,2.7136884477,1.7893684837 H,0,-0.6799114789,2.1197054834,2.4191987312 C,0,0.7021376735,0.5750887505,1.8301700561 H,0,1.7738094398,0.3686278143,1.6909689738 H,0,0.1295515261,-0.2254673816,2.3205328711 H,0,0.3651650752,2.394506839,-0.4245694299 H,0,1.0482939617,0.4162339479,-0.5077328206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(9,15) 2.3687 calculate D2E/DX2 analytically ! ! R16 R(9,16) 2.9167 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(12,16) 2.3687 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1834 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6452 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3937 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9982 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3383 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2478 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 101.6395 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 114.7418 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.9988 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.3404 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 121.2451 calculate D2E/DX2 analytically ! ! A12 A(7,3,9) 101.6357 calculate D2E/DX2 analytically ! ! A13 A(7,3,15) 114.746 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.1817 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 118.3937 calculate D2E/DX2 analytically ! ! A16 A(3,4,6) 119.6471 calculate D2E/DX2 analytically ! ! A17 A(3,9,10) 90.1768 calculate D2E/DX2 analytically ! ! A18 A(3,9,11) 90.8574 calculate D2E/DX2 analytically ! ! A19 A(3,9,12) 109.9405 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 61.6925 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 115.2793 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.99 calculate D2E/DX2 analytically ! ! A23 A(10,9,15) 73.7449 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 97.5593 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 120.0102 calculate D2E/DX2 analytically ! ! A26 A(11,9,15) 117.8623 calculate D2E/DX2 analytically ! ! A27 A(11,9,16) 137.6272 calculate D2E/DX2 analytically ! ! A28 A(12,9,15) 98.6412 calculate D2E/DX2 analytically ! ! A29 A(15,9,16) 45.2324 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 109.9416 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 90.1793 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 90.8595 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 119.9894 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 120.0105 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 115.2772 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 73.7515 calculate D2E/DX2 analytically ! ! A37 A(14,12,16) 117.8657 calculate D2E/DX2 analytically ! ! A38 A(2,16,9) 78.1707 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0998 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7688 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -34.615 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6372 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -109.9682 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 155.6481 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0014 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8649 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.8605 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.003 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -51.8473 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -174.0461 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 70.6705 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.2967 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5045 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.7788 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,9) 74.9707 calculate D2E/DX2 analytically ! ! D18 D(8,2,16,9) -127.5807 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -169.0904 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,6) 0.648 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) -59.7626 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,6) 109.9758 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,1) 34.6172 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,6) -155.6444 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,10) 174.0313 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,11) -70.6833 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,12) 51.8332 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,16) 75.5342 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.5193 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.7661 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.2826 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,16) -161.0163 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,2) 0.0082 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,13) 102.3196 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,14) -103.1704 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,2) -102.2997 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 0.0118 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 154.5217 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,2) 103.1834 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -154.5052 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 0.0048 calculate D2E/DX2 analytically ! ! D42 D(15,9,12,2) -26.1384 calculate D2E/DX2 analytically ! ! D43 D(15,9,12,13) 76.173 calculate D2E/DX2 analytically ! ! D44 D(15,9,12,14) -129.317 calculate D2E/DX2 analytically ! ! D45 D(3,9,16,2) -97.3618 calculate D2E/DX2 analytically ! ! D46 D(10,9,16,2) 176.534 calculate D2E/DX2 analytically ! ! D47 D(11,9,16,2) -41.7779 calculate D2E/DX2 analytically ! ! D48 D(15,9,16,2) -125.4277 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 -1.058910 0.043104 -0.161487 2 6 0 0.288201 -0.252876 -0.076177 3 6 0 -0.634251 2.418587 0.036148 4 6 0 -1.514685 1.363012 -0.106004 5 1 0 -1.800254 -0.770041 -0.104379 6 1 0 -2.597798 1.539608 -0.007343 7 1 0 -1.014818 3.425538 0.256992 8 1 0 0.614633 -1.293489 0.058442 9 6 0 0.251263 1.881292 1.885086 10 1 0 0.964311 2.713688 1.789368 11 1 0 -0.679911 2.119705 2.419199 12 6 0 0.702138 0.575089 1.830170 13 1 0 1.773809 0.368628 1.690969 14 1 0 0.129552 -0.225467 2.320533 15 1 0 0.365165 2.394507 -0.424569 16 1 0 1.048294 0.416234 -0.507733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.421222 2.828471 0.000000 4 C 1.397486 2.421236 1.381886 0.000000 5 H 1.101842 2.151720 3.398038 2.152085 0.000000 6 H 2.152084 3.398048 2.151747 1.101841 2.445398 7 H 3.408508 3.916578 1.098887 2.153054 4.283734 8 H 2.153043 1.098888 3.916595 3.408524 2.476326 9 C 3.046957 2.898722 2.119291 2.711389 3.898238 10 H 3.877019 3.569018 2.390871 3.400321 4.833784 11 H 3.334044 3.576770 2.402154 2.765155 3.996779 12 C 2.711271 2.119204 2.898782 3.046949 3.437123 13 H 3.400273 2.390837 3.569246 3.877126 4.158578 14 H 2.764958 2.402111 3.576707 3.333896 3.146570 15 H 2.761575 2.671317 1.100760 2.167787 3.847847 16 H 2.167814 1.100768 2.671363 2.761636 3.111940 6 7 8 9 10 6 H 0.000000 7 H 2.476374 0.000000 8 H 4.283746 4.996373 0.000000 9 C 3.437322 2.576499 3.680747 0.000000 10 H 4.158756 2.602279 4.379024 1.100220 0.000000 11 H 3.146888 2.548038 4.347288 1.099638 1.858217 12 C 3.898246 3.680745 2.576482 1.382921 2.154996 13 H 4.833881 4.379204 2.602204 2.154990 2.482797 14 H 3.996615 4.347139 2.548142 2.154730 3.101225 15 H 3.111925 1.852539 3.727848 2.368728 2.315680 16 H 3.847901 3.727887 1.852503 2.916717 3.249927 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101183 1.100220 0.000000 14 H 2.482902 1.099637 1.858194 0.000000 15 H 3.042157 2.916793 3.250226 3.802021 0.000000 16 H 3.802031 2.368723 2.315800 3.042196 2.094551 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 -1.254966 -0.698951 0.286642 2 6 0 -0.383446 -1.414273 -0.512330 3 6 0 -0.383962 1.414198 -0.512278 4 6 0 -1.255240 0.698536 0.286666 5 1 0 -1.842841 -1.223036 1.057222 6 1 0 -1.843360 1.222362 1.057234 7 1 0 -0.272612 2.498155 -0.370187 8 1 0 -0.271812 -2.498218 -0.370352 9 6 0 1.455919 0.691681 0.252052 10 1 0 2.000609 1.241638 -0.529833 11 1 0 1.300603 1.241711 1.191492 12 6 0 1.456075 -0.691239 0.252137 13 1 0 2.001053 -1.241159 -0.529573 14 1 0 1.300805 -1.241191 1.191629 15 1 0 -0.089571 1.047290 -1.507459 16 1 0 -0.089155 -1.047261 -1.507511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764352 3.8582884 2.4541407 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994045682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ts_guess.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654647730 A.U. after 2 cycles Convg = 0.4689D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165126 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878535 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897619 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895382 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891992 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 H 0.000000 0.891998 0.000000 0.000000 15 H 0.000000 0.000000 0.890068 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.165124 2 C -0.169136 3 C -0.169144 4 C -0.165126 5 H 0.121463 6 H 0.121465 7 H 0.102387 8 H 0.102381 9 C -0.212146 10 H 0.104618 11 H 0.108008 12 C -0.212127 13 H 0.104619 14 H 0.108002 15 H 0.109932 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C 0.043174 3 C 0.043174 4 C -0.043661 9 C 0.000480 12 C 0.000494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168941 2 C -0.032821 3 C -0.032831 4 C -0.168930 5 H 0.101531 6 H 0.101535 7 H 0.067331 8 H 0.067328 9 C -0.129078 10 H 0.064614 11 H 0.052436 12 C -0.129051 13 H 0.064620 14 H 0.052424 15 H 0.044898 16 H 0.044896 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067409 2 C 0.079403 3 C 0.079398 4 C -0.067395 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012027 10 H 0.000000 11 H 0.000000 12 C -0.012008 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421994045682D+02 E-N=-2.403665919019D+02 KE=-2.140083932502D+01 Exact polarizability: 66.766 -0.001 74.362 -8.392 -0.001 41.026 Approx polarizability: 55.351 -0.001 63.271 -7.300 -0.002 28.363 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 --- -956.2990 -0.0432 -0.0292 -0.0032 1.4702 3.4029 Low frequencies --- 3.7916 147.2697 246.6332 ****** 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 -- -956.2990 147.2697 246.6332 Red. masses -- 6.2256 1.9527 4.8566 Frc consts -- 3.3544 0.0250 0.1741 IR Inten -- 5.6204 0.2693 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 9 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 10 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 11 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.20 -0.27 -0.02 15 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.4271 389.6842 422.1384 Red. masses -- 2.8227 2.8257 2.0648 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4649 0.0432 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 7 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 8 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 9 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 10 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 11 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 506.0032 629.6481 685.4593 Red. masses -- 3.5550 2.0822 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8470 0.5526 1.2974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.02 0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.01 0.07 -0.07 0.00 0.00 0.01 4 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 0.25 -0.07 0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 0.05 8 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 0.05 9 6 0.26 0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 0.03 0.11 0.03 0.01 0.03 0.38 0.11 0.29 11 1 0.24 0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 12 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 14 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 15 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 0.01 0.03 0.01 16 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.5098 816.7690 876.3427 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2717 0.3664 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 7 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 8 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 10 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 11 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 12 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1881 923.2311 938.4589 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2545 29.2484 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 7 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 9 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 10 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 12 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 1 0.29 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3599 992.5185 1046.3841 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6408 2.4785 1.3737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 8 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 10 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 11 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 14 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5084 1100.6223 1101.1134 Red. masses -- 1.5751 1.2071 1.3598 Frc consts -- 1.0996 0.8615 0.9714 IR Inten -- 0.1024 35.2114 0.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.03 0.02 0.04 -0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 -0.06 -0.06 -0.03 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 4 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 5 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 0.14 0.04 6 1 0.01 -0.21 0.02 0.01 -0.04 0.01 0.00 0.14 -0.04 7 1 0.21 0.11 -0.36 -0.28 0.04 -0.12 -0.37 0.00 0.02 8 1 -0.21 0.11 0.36 -0.25 -0.04 -0.12 0.39 0.00 -0.01 9 6 0.04 -0.01 0.01 0.05 0.00 0.02 0.08 -0.01 0.02 10 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 -0.26 0.10 -0.13 11 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 -0.29 0.04 -0.07 12 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 -0.08 -0.01 -0.02 13 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 0.29 0.10 0.14 14 1 0.20 0.01 0.04 -0.34 -0.11 -0.11 0.32 0.04 0.08 15 1 -0.37 -0.22 0.02 -0.34 0.06 -0.11 -0.23 0.18 -0.14 16 1 0.37 -0.22 -0.02 -0.33 -0.04 -0.10 0.25 0.19 0.15 22 23 24 A A A Frequencies -- 1170.6403 1208.3093 1268.0062 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0807 0.2402 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 11 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6852 1370.8614 1393.0700 Red. masses -- 1.1966 1.2489 1.1026 Frc consts -- 1.2920 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 3 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 5 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 6 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 7 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 8 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 9 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 10 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 11 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 12 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 13 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 14 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6041 1484.0830 1540.5818 Red. masses -- 1.1157 1.8379 3.7958 Frc consts -- 1.2803 2.3849 5.3080 IR Inten -- 0.2961 0.9727 3.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 4 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 5 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 6 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 7 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 8 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 9 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 10 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 11 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 12 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.6499 1720.3739 3144.6508 Red. masses -- 6.6516 8.8672 1.0978 Frc consts -- 11.1885 15.4626 6.3963 IR Inten -- 3.8897 0.0624 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 8 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 9 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 10 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 11 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.16 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.1955 3150.6630 3174.1875 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5810 IR Inten -- 3.0269 0.7799 7.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 0.18 -0.18 -0.17 0.24 -0.03 -0.03 0.04 6 1 -0.14 0.12 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 7 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 8 1 -0.04 0.31 -0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 10 1 -0.03 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 11 1 0.00 0.02 0.03 -0.02 0.08 0.12 0.05 -0.22 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 -0.02 0.02 0.03 0.08 -0.09 -0.11 0.28 -0.30 -0.40 14 1 0.00 -0.01 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.53 0.13 0.15 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5963 3183.4614 3187.2141 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3870 42.2183 18.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 6 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 7 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 8 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 10 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 11 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 13 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 14 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 15 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8899 3197.8518 3198.5464 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3319 IR Inten -- 2.1536 4.4179 40.7316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 1 0.05 0.46 0.07 0.06 0.61 0.09 0.04 0.37 0.05 8 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 -0.04 0.37 -0.05 9 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 10 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 0.18 0.18 -0.27 11 1 0.05 -0.16 -0.29 -0.01 0.03 0.05 -0.06 0.19 0.34 12 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 13 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 -0.18 0.18 0.27 14 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 0.06 0.19 -0.34 15 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.21 16 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.21 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.37700 467.75695 735.38621 X 0.99964 -0.00006 -0.02693 Y 0.00006 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37644 3.85829 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.6 (Joules/Mol) 88.86846 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.89 354.85 391.96 560.67 607.36 (Kelvin) 728.02 905.92 986.22 1049.60 1175.15 1260.86 1318.19 1328.32 1350.23 1416.27 1428.01 1505.51 1566.12 1583.55 1584.25 1684.29 1738.49 1824.38 1947.65 1972.36 2004.31 2007.96 2135.26 2216.55 2431.03 2475.23 4524.45 4530.98 4533.10 4566.94 4567.53 4580.29 4585.68 4598.17 4600.99 4601.99 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207806D-51 -51.682343 -119.002992 Total V=0 0.287483D+14 13.458612 30.989599 Vib (Bot) 0.527349D-64 -64.277901 -148.005338 Vib (Bot) 1 0.137793D+01 0.139227 0.320583 Vib (Bot) 2 0.792599D+00 -0.100946 -0.232438 Vib (Bot) 3 0.708526D+00 -0.149644 -0.344569 Vib (Bot) 4 0.460813D+00 -0.336475 -0.774762 Vib (Bot) 5 0.415272D+00 -0.381668 -0.878823 Vib (Bot) 6 0.323072D+00 -0.490701 -1.129880 Vib (V=0) 0.729547D+01 0.863053 1.987253 Vib (V=0) 1 0.196584D+01 0.293549 0.675921 Vib (V=0) 2 0.143713D+01 0.157496 0.362648 Vib (V=0) 3 0.136718D+01 0.135827 0.312753 Vib (V=0) 4 0.117996D+01 0.071868 0.165483 Vib (V=0) 5 0.114996D+01 0.060683 0.139729 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006451 0.000014360 -0.000000478 2 6 -0.000009472 0.000001928 0.000005731 3 6 -0.000017679 -0.000019460 0.000011470 4 6 0.000023391 -0.000000667 0.000003571 5 1 0.000001434 0.000001372 -0.000002472 6 1 0.000003003 0.000001534 0.000000606 7 1 0.000001207 -0.000000906 -0.000004080 8 1 -0.000000815 0.000000674 0.000001728 9 6 -0.000006164 0.000001720 -0.000009663 10 1 -0.000001141 -0.000000552 0.000003097 11 1 0.000001907 -0.000001459 -0.000001574 12 6 0.000001586 -0.000003321 -0.000002466 13 1 -0.000000031 -0.000000722 -0.000002958 14 1 -0.000001223 0.000002492 0.000003144 15 1 0.000000903 0.000003717 -0.000003304 16 1 -0.000003357 -0.000000710 -0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023391 RMS 0.000006528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024329 RMS 0.000003637 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 --- -0.08270 0.00175 0.00928 0.01020 0.01100 Eigenvalues --- 0.01172 0.01580 0.01622 0.02027 0.02203 Eigenvalues --- 0.02278 0.02474 0.02770 0.02891 0.03263 Eigenvalues --- 0.03500 0.04341 0.04656 0.04894 0.05027 Eigenvalues --- 0.06101 0.06323 0.06827 0.08305 0.09404 Eigenvalues --- 0.11530 0.11577 0.14306 0.28734 0.29306 Eigenvalues --- 0.34609 0.34676 0.35248 0.35969 0.36091 Eigenvalues --- 0.36457 0.36522 0.37413 0.45242 0.57574 Eigenvalues --- 0.57842 0.65713 Eigenvectors required to have negative eigenvalues: R9 R5 D23 D24 D3 1 0.54906 0.49542 -0.22600 -0.20524 0.18972 D6 R14 D46 A38 D40 1 0.16380 -0.14927 0.14492 0.13961 -0.13485 Angle between quadratic step and forces= 78.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R2 2.64087 -0.00002 0.00000 -0.00002 -0.00002 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00472 -0.00001 0.00000 0.00011 0.00011 4.00483 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61139 -0.00002 0.00000 -0.00005 -0.00005 2.61134 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00488 -0.00001 0.00000 -0.00005 -0.00005 4.00483 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61334 0.00000 0.00000 -0.00001 -0.00001 2.61333 R15 4.47625 0.00000 0.00000 0.00003 0.00003 4.47628 R16 5.51180 0.00000 0.00000 0.00015 0.00015 5.51195 R17 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R19 4.47624 0.00000 0.00000 0.00004 0.00004 4.47628 A1 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A4 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A5 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A6 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A7 1.77394 0.00000 0.00000 -0.00002 -0.00002 1.77392 A8 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A9 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A10 1.73382 0.00000 0.00000 -0.00002 -0.00002 1.73379 A11 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A12 1.77388 0.00000 0.00000 0.00004 0.00004 1.77392 A13 2.00270 0.00000 0.00000 -0.00005 -0.00005 2.00265 A14 2.11502 0.00001 0.00000 0.00005 0.00005 2.11507 A15 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A16 2.08824 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A17 1.57388 0.00000 0.00000 -0.00001 -0.00001 1.57387 A18 1.58576 0.00000 0.00000 0.00002 0.00002 1.58578 A19 1.91882 0.00000 0.00000 0.00002 0.00002 1.91884 A20 1.07674 0.00000 0.00000 0.00000 0.00000 1.07674 A21 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A22 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A23 1.28709 0.00000 0.00000 0.00002 0.00002 1.28711 A24 1.70273 0.00000 0.00000 0.00012 0.00012 1.70285 A25 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A26 2.05708 0.00000 0.00000 0.00002 0.00002 2.05711 A27 2.40205 0.00000 0.00000 -0.00008 -0.00008 2.40197 A28 1.72161 0.00000 0.00000 -0.00001 -0.00001 1.72161 A29 0.78945 0.00000 0.00000 0.00003 0.00003 0.78948 A30 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A31 1.57393 0.00000 0.00000 -0.00005 -0.00005 1.57387 A32 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A33 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A34 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09455 A35 2.01197 0.00000 0.00000 0.00003 0.00003 2.01199 A36 1.28721 0.00000 0.00000 -0.00009 -0.00009 1.28711 A37 2.05714 0.00000 0.00000 -0.00003 -0.00003 2.05711 A38 1.36434 0.00000 0.00000 -0.00002 -0.00002 1.36431 D1 2.95135 0.00000 0.00000 -0.00009 -0.00009 2.95126 D2 1.04316 0.00000 0.00000 -0.00008 -0.00008 1.04308 D3 -0.60414 0.00000 0.00000 -0.00004 -0.00004 -0.60419 D4 -0.01112 0.00000 0.00000 -0.00011 -0.00011 -0.01123 D5 -1.91931 0.00000 0.00000 -0.00009 -0.00009 -1.91940 D6 2.71657 0.00000 0.00000 -0.00006 -0.00006 2.71651 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.96470 0.00000 0.00000 0.00004 0.00004 -2.96467 D9 2.96463 0.00000 0.00000 0.00004 0.00004 2.96467 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -0.90491 0.00000 0.00000 0.00016 0.00016 -0.90475 D12 -3.03768 0.00000 0.00000 0.00015 0.00015 -3.03753 D13 1.23343 0.00000 0.00000 0.00013 0.00013 1.23356 D14 -3.05950 0.00000 0.00000 0.00015 0.00015 -3.05936 D15 1.09091 0.00000 0.00000 0.00014 0.00014 1.09105 D16 -0.92116 0.00000 0.00000 0.00011 0.00011 -0.92105 D17 1.30849 0.00000 0.00000 -0.00002 -0.00002 1.30847 D18 -2.22670 0.00000 0.00000 0.00003 0.00003 -2.22668 D19 -2.95118 0.00000 0.00000 -0.00007 -0.00007 -2.95126 D20 0.01131 0.00000 0.00000 -0.00008 -0.00008 0.01123 D21 -1.04305 0.00000 0.00000 -0.00003 -0.00003 -1.04308 D22 1.91944 0.00000 0.00000 -0.00004 -0.00004 1.91940 D23 0.60418 0.00000 0.00000 0.00001 0.00001 0.60419 D24 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D25 3.03742 0.00000 0.00000 0.00011 0.00011 3.03753 D26 -1.23366 0.00000 0.00000 0.00010 0.00010 -1.23356 D27 0.90466 0.00000 0.00000 0.00009 0.00009 0.90475 D28 1.31832 0.00000 0.00000 -0.00003 -0.00003 1.31829 D29 -1.09117 0.00000 0.00000 0.00012 0.00012 -1.09105 D30 0.92094 0.00000 0.00000 0.00011 0.00011 0.92105 D31 3.05926 0.00000 0.00000 0.00010 0.00010 3.05936 D32 -2.81027 0.00000 0.00000 -0.00002 -0.00002 -2.81029 D33 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D34 1.78581 0.00000 0.00000 -0.00019 -0.00019 1.78562 D35 -1.80066 0.00000 0.00000 -0.00011 -0.00011 -1.80077 D36 -1.78547 0.00000 0.00000 -0.00015 -0.00015 -1.78562 D37 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D38 2.69691 0.00000 0.00000 -0.00012 -0.00012 2.69679 D39 1.80089 0.00000 0.00000 -0.00012 -0.00012 1.80077 D40 -2.69662 0.00000 0.00000 -0.00017 -0.00017 -2.69679 D41 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D42 -0.45620 0.00000 0.00000 -0.00013 -0.00013 -0.45633 D43 1.32947 0.00000 0.00000 -0.00018 -0.00018 1.32929 D44 -2.25701 0.00000 0.00000 -0.00010 -0.00010 -2.25710 D45 -1.69928 0.00000 0.00000 -0.00002 -0.00002 -1.69931 D46 3.08110 0.00000 0.00000 0.00005 0.00005 3.08115 D47 -0.72916 0.00000 0.00000 0.00013 0.00013 -0.72903 D48 -2.18913 0.00000 0.00000 -0.00004 -0.00004 -2.18916 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.840759D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(9,15) 2.3687 -DE/DX = 0.0 ! ! R16 R(9,16) 2.9167 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,16) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1834 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6452 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3937 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9982 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3383 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2478 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6395 -DE/DX = 0.0 ! ! A8 A(8,2,16) 114.7418 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.9988 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.3404 -DE/DX = 0.0 ! ! A11 A(4,3,15) 121.2451 -DE/DX = 0.0 ! ! A12 A(7,3,9) 101.6357 -DE/DX = 0.0 ! ! A13 A(7,3,15) 114.746 -DE/DX = 0.0 ! ! A14 A(1,4,3) 121.1817 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.3937 -DE/DX = 0.0 ! ! A16 A(3,4,6) 119.6471 -DE/DX = 0.0 ! ! A17 A(3,9,10) 90.1768 -DE/DX = 0.0 ! ! A18 A(3,9,11) 90.8574 -DE/DX = 0.0 ! ! A19 A(3,9,12) 109.9405 -DE/DX = 0.0 ! ! A20 A(3,9,16) 61.6925 -DE/DX = 0.0 ! ! A21 A(10,9,11) 115.2793 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.99 -DE/DX = 0.0 ! ! A23 A(10,9,15) 73.7449 -DE/DX = 0.0 ! ! A24 A(10,9,16) 97.5593 -DE/DX = 0.0 ! ! A25 A(11,9,12) 120.0102 -DE/DX = 0.0 ! ! A26 A(11,9,15) 117.8623 -DE/DX = 0.0 ! ! A27 A(11,9,16) 137.6272 -DE/DX = 0.0 ! ! A28 A(12,9,15) 98.6412 -DE/DX = 0.0 ! ! A29 A(15,9,16) 45.2324 -DE/DX = 0.0 ! ! A30 A(2,12,9) 109.9416 -DE/DX = 0.0 ! ! A31 A(2,12,13) 90.1793 -DE/DX = 0.0 ! ! A32 A(2,12,14) 90.8595 -DE/DX = 0.0 ! ! A33 A(9,12,13) 119.9894 -DE/DX = 0.0 ! ! A34 A(9,12,14) 120.0105 -DE/DX = 0.0 ! ! A35 A(13,12,14) 115.2772 -DE/DX = 0.0 ! ! A36 A(13,12,16) 73.7515 -DE/DX = 0.0 ! ! A37 A(14,12,16) 117.8657 -DE/DX = 0.0 ! ! A38 A(2,16,9) 78.1707 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0998 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7688 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.615 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6372 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9682 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 155.6481 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8649 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8605 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.003 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8473 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0461 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6705 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2967 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5045 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7788 -DE/DX = 0.0 ! ! D17 D(1,2,16,9) 74.9707 -DE/DX = 0.0 ! ! D18 D(8,2,16,9) -127.5807 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -169.0904 -DE/DX = 0.0 ! ! D20 D(7,3,4,6) 0.648 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) -59.7626 -DE/DX = 0.0 ! ! D22 D(9,3,4,6) 109.9758 -DE/DX = 0.0 ! ! D23 D(15,3,4,1) 34.6172 -DE/DX = 0.0 ! ! D24 D(15,3,4,6) -155.6444 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) 174.0313 -DE/DX = 0.0 ! ! D26 D(4,3,9,11) -70.6833 -DE/DX = 0.0 ! ! D27 D(4,3,9,12) 51.8332 -DE/DX = 0.0 ! ! D28 D(4,3,9,16) 75.5342 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.5193 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7661 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2826 -DE/DX = 0.0 ! ! D32 D(7,3,9,16) -161.0163 -DE/DX = 0.0 ! ! D33 D(3,9,12,2) 0.0082 -DE/DX = 0.0 ! ! D34 D(3,9,12,13) 102.3196 -DE/DX = 0.0 ! ! D35 D(3,9,12,14) -103.1704 -DE/DX = 0.0 ! ! D36 D(10,9,12,2) -102.2997 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 0.0118 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 154.5217 -DE/DX = 0.0 ! ! D39 D(11,9,12,2) 103.1834 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -154.5052 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 0.0048 -DE/DX = 0.0 ! ! D42 D(15,9,12,2) -26.1384 -DE/DX = 0.0 ! ! D43 D(15,9,12,13) 76.173 -DE/DX = 0.0 ! ! D44 D(15,9,12,14) -129.317 -DE/DX = 0.0 ! ! D45 D(3,9,16,2) -97.3618 -DE/DX = 0.0 ! ! D46 D(10,9,16,2) 176.534 -DE/DX = 0.0 ! ! D47 D(11,9,16,2) -41.7779 -DE/DX = 0.0 ! ! D48 D(15,9,16,2) -125.4277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RAM1|ZDO|C6H10|LL4310|30-Nov-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||TS_dielsalder|| 0,1|C,-1.0589095024,0.0431036945,-0.1614865981|C,0.2882012863,-0.25287 60113,-0.0761767252|C,-0.6342505487,2.4185873874,0.0361483757|C,-1.514 6846515,1.3630124739,-0.1060043708|H,-1.8002541646,-0.7700405545,-0.10 43785604|H,-2.5977976992,1.5396083496,-0.0073426419|H,-1.0148175726,3. 4255375574,0.2569916339|H,0.6146328684,-1.2934889072,0.058442333|C,0.2 512633542,1.8812916489,1.8850862984|H,0.9643108628,2.7136884477,1.7893 684837|H,-0.6799114789,2.1197054834,2.4191987312|C,0.7021376735,0.5750 887505,1.8301700561|H,1.7738094398,0.3686278143,1.6909689738|H,0.12955 15261,-0.2254673816,2.3205328711|H,0.3651650752,2.394506839,-0.4245694 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:37:15 2012.