Entering Link 1 = C:\G09W\l1.exe PID= 1176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Feb-2010 ****************************************** %chk=C:\Documents and Settings\rs307\My Documents\Module 3\diels alder\butadiene _TSopt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00202 0.72475 0.5749 H -0.00809 1.18343 1.58045 C 0.00202 -0.72475 0.5749 H 0.00809 -1.18343 1.58045 C -0.00152 -1.50306 -0.5098 H -0.00803 -1.10609 -1.53311 H 0.00164 -2.59838 -0.43793 C 0.00152 1.50306 -0.5098 H 0.00803 1.10609 -1.53311 H -0.00164 2.59838 -0.43793 C 1.42805 0.7447 -1.56971 H 2.10342 1.08217 -0.8115 H 1.70394 1.17436 -2.51002 C 1.49264 -0.79079 -1.66825 H 1.86143 -1.0711 -2.63278 H 2.14801 -1.16947 -0.91194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1052 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.335 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1052 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.335 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0977 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.0204 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.5394 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.9322 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4657 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.54 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5205 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8195 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 125.66 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.5205 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 125.66 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8195 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.1367 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.906 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 104.9738 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.9573 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 48.8768 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 112.7807 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 123.1367 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.906 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 102.6402 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.9573 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 48.8732 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 115.4468 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 87.335 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 120.985 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 117.2187 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 106.4879 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 132.7976 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 85.5791 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4713 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.5467 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4256 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 179.4256 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.6022 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.9691 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.0127 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 131.1606 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -0.0018 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -179.9836 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,11) -48.8103 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -0.0018 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -179.9836 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 50.324 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 179.9691 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -0.0127 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) -129.7051 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) -40.2996 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) -178.7017 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) 68.7134 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 80.8756 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -57.5265 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) -170.1114 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) -175.1871 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) 46.4108 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -66.1741 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) -67.053 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) -178.2322 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) 43.5142 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 169.7237 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 58.5445 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -79.7091 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 67.903 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -43.2762 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 178.4702 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -2.3705 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 146.5189 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -93.4811 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 94.8905 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -116.22 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 3.78 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -145.1095 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 3.78 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 123.78 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 -0.002015 0.724750 0.574897 2 1 0 -0.008088 1.183430 1.580449 3 6 0 0.002015 -0.724750 0.574897 4 1 0 0.008088 -1.183430 1.580449 5 6 0 -0.001521 -1.503060 -0.509799 6 1 0 -0.008032 -1.106087 -1.533111 7 1 0 0.001636 -2.598382 -0.437930 8 6 0 0.001521 1.503060 -0.509799 9 1 0 0.008032 1.106087 -1.533111 10 1 0 -0.001636 2.598382 -0.437930 11 6 0 1.428051 0.744699 -1.569714 12 1 0 2.103421 1.082166 -0.811498 13 1 0 1.703939 1.174359 -2.510021 14 6 0 1.492637 -0.790788 -1.668246 15 1 0 1.861429 -1.071096 -2.632777 16 1 0 2.148005 -1.169468 -0.911944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105241 0.000000 3 C 1.449505 2.156939 0.000000 4 H 2.156939 2.366915 1.105241 0.000000 5 C 2.477842 3.403881 1.335045 2.114566 0.000000 6 H 2.792078 3.864730 2.142246 3.114562 1.097633 7 H 3.474052 4.286729 2.129863 2.464951 1.097682 8 C 1.335045 2.114566 2.477842 3.403881 3.006121 9 H 2.142246 3.114562 2.792078 3.864730 2.802660 10 H 2.129863 2.464951 3.474052 4.286729 4.102071 11 C 2.577760 3.489771 2.965167 3.956956 2.866970 12 H 2.546115 3.192199 3.098862 3.904454 3.347417 13 H 3.553752 4.434305 4.002484 5.016675 3.752073 14 C 3.092334 4.087019 2.694069 3.593337 2.020356 15 H 4.121488 5.131204 3.723782 4.604211 2.857308 16 H 3.228211 4.049307 2.648348 3.285036 2.212118 6 7 8 9 10 6 H 0.000000 7 H 1.851070 0.000000 8 C 2.802660 4.102071 0.000000 9 H 2.212231 3.862971 1.097633 0.000000 10 H 3.862971 5.196765 1.097682 1.851070 0.000000 11 C 2.342879 3.806808 1.932232 1.465741 2.600208 12 H 3.125286 4.254820 2.164754 2.216293 2.621017 13 H 3.014237 4.628711 2.647105 1.958346 3.038156 14 C 1.539376 2.646537 2.971054 2.412560 3.902947 15 H 2.169187 3.257113 3.820023 3.063408 4.664058 16 H 2.244629 2.621714 3.451308 3.184884 4.363753 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.830575 2.254316 1.070000 0.000000 16 H 2.148263 2.254315 2.871336 1.070000 1.747303 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 1.443761 -0.183573 0.188518 2 1 0 2.391144 -0.280002 0.749522 3 6 0 0.878859 1.151323 0.186771 4 1 0 1.463752 1.897658 0.754611 5 6 0 -0.247949 1.518795 -0.427731 6 1 0 -0.870106 0.823679 -1.006119 7 1 0 -0.620120 2.550717 -0.388618 8 6 0 0.917693 -1.252103 -0.414674 9 1 0 -0.019490 -1.218372 -0.985069 10 1 0 1.399379 -2.237575 -0.373106 11 6 0 -0.923829 -1.202862 0.168328 12 1 0 -0.565217 -1.414214 1.154039 13 1 0 -1.616448 -1.962068 -0.129641 14 6 0 -1.628583 0.166397 0.161088 15 1 0 -2.663485 0.033623 -0.076079 16 1 0 -1.539125 0.618687 1.126661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3552934 4.1260806 2.3513167 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 143.2687998081 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=879586. SCF Done: E(RAM1) = 0.256920977722 A.U. after 16 cycles Convg = 0.5333D-08 -V/T = 1.0049 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.74D-02 Max=1.02D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.11D-03 Max=4.62D-02 LinEq1: Iter= 2 NonCon= 48 RMS=1.09D-03 Max=1.14D-02 LinEq1: Iter= 3 NonCon= 48 RMS=2.65D-04 Max=1.86D-03 LinEq1: Iter= 4 NonCon= 48 RMS=4.27D-05 Max=3.03D-04 LinEq1: Iter= 5 NonCon= 43 RMS=7.35D-06 Max=5.71D-05 LinEq1: Iter= 6 NonCon= 5 RMS=1.70D-06 Max=1.19D-05 LinEq1: Iter= 7 NonCon= 0 RMS=4.12D-07 Max=4.35D-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 -- -1.39123 -1.15929 -1.15100 -0.87674 -0.84966 Alpha occ. eigenvalues -- -0.67317 -0.62677 -0.58524 -0.55077 -0.51439 Alpha occ. eigenvalues -- -0.49628 -0.46553 -0.44941 -0.44090 -0.42391 Alpha occ. eigenvalues -- -0.33415 -0.27773 Alpha virt. eigenvalues -- 0.00262 0.03652 0.10281 0.14013 0.15120 Alpha virt. eigenvalues -- 0.15388 0.15927 0.16567 0.17357 0.17883 Alpha virt. eigenvalues -- 0.18501 0.18815 0.19326 0.19612 0.21268 Alpha virt. eigenvalues -- 0.21890 0.22723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147820 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880396 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179448 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.185228 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814440 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.885382 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.208241 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807186 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.879614 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.249898 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902466 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894865 0.000000 0.000000 0.000000 14 C 0.000000 4.294045 0.000000 0.000000 15 H 0.000000 0.000000 0.883231 0.000000 16 H 0.000000 0.000000 0.000000 0.906504 Mulliken atomic charges: 1 1 C -0.147820 2 H 0.119604 3 C -0.179448 4 H 0.118764 5 C -0.185228 6 H 0.185560 7 H 0.114618 8 C -0.208241 9 H 0.192814 10 H 0.120386 11 C -0.249898 12 H 0.097534 13 H 0.105135 14 C -0.294045 15 H 0.116769 16 H 0.093496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028216 3 C -0.060684 5 C 0.114950 8 C 0.104960 11 C -0.047229 14 C -0.083780 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.147820 2 H 0.119604 3 C -0.179448 4 H 0.118764 5 C -0.185228 6 H 0.185560 7 H 0.114618 8 C -0.208241 9 H 0.192814 10 H 0.120386 11 C -0.249898 12 H 0.097534 13 H 0.105135 14 C -0.294045 15 H 0.116769 16 H 0.093496 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028216 2 H 0.000000 3 C -0.060684 4 H 0.000000 5 C 0.114950 6 H 0.000000 7 H 0.000000 8 C 0.104960 9 H 0.000000 10 H 0.000000 11 C -0.047229 12 H 0.000000 13 H 0.000000 14 C -0.083780 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= -1.0601 Y= -0.8404 Z= 0.5566 Tot= 1.4628 N-N= 1.432687998081D+02 E-N=-2.107038283232D+02 KE=-5.278757239941D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.532 -5.085 70.214 6.309 2.883 19.410 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 -0.010594531 -0.076499237 0.050530968 2 1 0.000148280 0.000473806 -0.000453995 3 6 -0.004940704 0.073536153 0.045804738 4 1 0.000491137 -0.000241503 -0.000576320 5 6 -0.007305155 -0.032840594 -0.028419526 6 1 -0.044451565 -0.002476177 -0.018389869 7 1 0.004407747 -0.000468611 -0.000578536 8 6 -0.002436588 0.029010888 -0.026188547 9 1 -0.056015624 0.000659081 -0.022693596 10 1 0.005210033 0.000533266 -0.001378865 11 6 0.066748409 -0.104582822 -0.006309850 12 1 0.019054767 0.011632158 0.021168268 13 1 -0.011840148 0.019451628 -0.024437356 14 6 0.042815720 0.114748764 0.017462823 15 1 -0.016925465 -0.018539580 -0.025188275 16 1 0.015633689 -0.014397221 0.019647938 ------------------------------------------------------------------- Cartesian Forces: Max 0.114748764 RMS 0.035486892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064634609 RMS 0.015908082 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. Eigenvalues --- -0.13463 -0.02526 0.00201 0.00918 0.01006 Eigenvalues --- 0.01534 0.01872 0.01908 0.02046 0.02097 Eigenvalues --- 0.02445 0.02812 0.02970 0.03478 0.04013 Eigenvalues --- 0.04816 0.05189 0.05437 0.05786 0.06065 Eigenvalues --- 0.06989 0.07854 0.09140 0.11508 0.12009 Eigenvalues --- 0.12309 0.13867 0.14635 0.29157 0.34211 Eigenvalues --- 0.34371 0.34990 0.35491 0.37123 0.37151 Eigenvalues --- 0.38986 0.39273 0.42602 0.42997 0.45830 Eigenvalues --- 0.72017 0.740311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 A17 R16 A11 1 0.55240 0.49310 -0.22026 -0.21179 -0.19588 D8 R2 D11 A19 D5 1 -0.17622 0.16620 0.14828 -0.14705 -0.14365 RFO step: Lambda0=4.718392183D-05 Lambda=-8.80251582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.02850487 RMS(Int)= 0.00091960 Iteration 2 RMS(Cart)= 0.00077833 RMS(Int)= 0.00038373 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00038373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08860 -0.00022 0.00000 -0.00067 -0.00067 2.08793 R2 2.73917 -0.05549 0.00000 -0.02902 -0.02907 2.71010 R3 2.52287 0.05279 0.00000 0.01369 0.01371 2.53658 R4 2.08860 -0.00042 0.00000 -0.00082 -0.00082 2.08778 R5 2.52287 0.04703 0.00000 0.02393 0.02386 2.54672 R6 2.07423 0.02108 0.00000 -0.00288 -0.00286 2.07136 R7 2.07432 0.00044 0.00000 0.00049 0.00049 2.07481 R8 3.81792 0.01657 0.00000 -0.07266 -0.07276 3.74516 R9 2.90900 0.03042 0.00000 0.11363 0.11392 3.02292 R10 2.07423 0.02503 0.00000 0.00980 0.00979 2.08402 R11 2.07432 0.00043 0.00000 -0.00202 -0.00202 2.07230 R12 3.65139 0.02082 0.00000 0.11514 0.11506 3.76645 R13 2.76985 0.03762 0.00000 0.06808 0.06805 2.83790 R14 2.02201 0.03070 0.00000 0.01461 0.01461 2.03661 R15 2.02201 0.02623 0.00000 0.01366 0.01366 2.03566 R16 2.91018 -0.06463 0.00000 -0.07203 -0.07199 2.83819 R17 2.02201 0.02173 0.00000 0.01320 0.01320 2.03521 R18 2.02201 0.02856 0.00000 0.01858 0.01858 2.04059 A1 1.99876 0.00503 0.00000 0.01174 0.01177 2.01053 A2 2.09124 0.00374 0.00000 0.00260 0.00263 2.09388 A3 2.19318 -0.00878 0.00000 -0.01435 -0.01441 2.17877 A4 1.99876 0.00495 0.00000 0.01043 0.01050 2.00926 A5 2.19318 -0.00894 0.00000 -0.00465 -0.00481 2.18837 A6 2.09124 0.00399 0.00000 -0.00577 -0.00571 2.08554 A7 2.14914 0.00432 0.00000 0.01090 0.00864 2.15778 A8 2.12766 -0.00191 0.00000 -0.00712 -0.00756 2.12010 A9 1.83214 -0.00090 0.00000 0.00642 0.00683 1.83897 A10 2.00638 -0.00241 0.00000 -0.00380 -0.00344 2.00295 A11 0.85306 0.00956 0.00000 0.08509 0.08470 0.93776 A12 1.96839 -0.00145 0.00000 -0.01919 -0.01960 1.94879 A13 2.14914 0.00629 0.00000 -0.00460 -0.00480 2.14434 A14 2.12766 -0.00227 0.00000 0.00736 0.00718 2.13484 A15 1.79141 0.00697 0.00000 -0.01209 -0.01201 1.77940 A16 2.00638 -0.00402 0.00000 -0.00277 -0.00275 2.00364 A17 0.85300 0.01135 0.00000 -0.01254 -0.01277 0.84023 A18 2.01493 -0.00796 0.00000 -0.00131 -0.00113 2.01380 A19 1.52428 0.00533 0.00000 -0.01313 -0.01277 1.51151 A20 2.11159 -0.01311 0.00000 -0.02996 -0.02965 2.08193 A21 2.04585 -0.00778 0.00000 -0.01903 -0.01925 2.02661 A22 1.91063 -0.00049 0.00000 0.00721 0.00627 1.91690 A23 1.91063 0.00420 0.00000 0.02146 0.02112 1.93175 A24 1.91063 0.01271 0.00000 0.03339 0.03284 1.94347 A25 1.85856 0.01207 0.00000 0.01998 0.01975 1.87831 A26 2.31776 -0.02572 0.00000 -0.07429 -0.07401 2.24375 A27 1.49364 0.00122 0.00000 0.01941 0.01921 1.51285 A28 1.91063 0.00643 0.00000 0.02909 0.02861 1.93924 A29 1.91063 0.00606 0.00000 0.01435 0.01380 1.92443 A30 1.91063 0.00296 0.00000 -0.00002 -0.00025 1.91038 D1 -0.00954 -0.00124 0.00000 -0.00852 -0.00829 -0.01783 D2 3.13157 0.00245 0.00000 -0.00076 -0.00037 3.13119 D3 3.13157 -0.00491 0.00000 -0.01369 -0.01351 3.11806 D4 -0.01051 -0.00122 0.00000 -0.00594 -0.00560 -0.01611 D5 3.14105 0.00944 0.00000 -0.02033 -0.02020 3.12086 D6 -0.00022 -0.00113 0.00000 0.00996 0.01010 0.00988 D7 2.28918 -0.00743 0.00000 0.00189 0.00221 2.29139 D8 -0.00003 0.01329 0.00000 -0.01491 -0.01474 -0.01478 D9 -3.14131 0.00273 0.00000 0.01539 0.01555 -3.12575 D10 -0.85190 -0.00358 0.00000 0.00732 0.00766 -0.84424 D11 -0.00003 -0.01074 0.00000 -0.07394 -0.07402 -0.07405 D12 -3.14131 -0.00528 0.00000 0.00336 0.00329 -3.13801 D13 0.87832 -0.00057 0.00000 0.03092 0.03117 0.90949 D14 3.14105 -0.00687 0.00000 -0.06581 -0.06579 3.07526 D15 -0.00022 -0.00141 0.00000 0.01149 0.01152 0.01130 D16 -2.26378 0.00330 0.00000 0.03905 0.03940 -2.22438 D17 -0.70336 -0.00824 0.00000 -0.02444 -0.02485 -0.72821 D18 -3.11893 -0.00378 0.00000 -0.00708 -0.00779 -3.12672 D19 1.19927 -0.00134 0.00000 -0.00351 -0.00387 1.19540 D20 1.41155 -0.00373 0.00000 -0.03364 -0.03286 1.37869 D21 -1.00403 0.00074 0.00000 -0.01629 -0.01579 -1.01982 D22 -2.96900 0.00318 0.00000 -0.01271 -0.01188 -2.98088 D23 -3.05759 -0.00374 0.00000 -0.00511 -0.00525 -3.06284 D24 0.81002 0.00073 0.00000 0.01224 0.01182 0.82184 D25 -1.15496 0.00317 0.00000 0.01582 0.01573 -1.13923 D26 -1.17029 -0.00015 0.00000 -0.01073 -0.01068 -1.18098 D27 -3.11074 -0.00052 0.00000 -0.00555 -0.00539 -3.11613 D28 0.75947 0.00633 0.00000 0.00389 0.00390 0.76336 D29 2.96224 0.00099 0.00000 -0.01912 -0.01922 2.94302 D30 1.02179 0.00062 0.00000 -0.01394 -0.01393 1.00787 D31 -1.39119 0.00747 0.00000 -0.00450 -0.00464 -1.39582 D32 1.18513 -0.00330 0.00000 -0.01258 -0.01250 1.17263 D33 -0.75531 -0.00366 0.00000 -0.00740 -0.00720 -0.76252 D34 3.11489 0.00318 0.00000 0.00203 0.00209 3.11698 D35 -0.04137 0.00149 0.00000 0.01204 0.01216 -0.02922 D36 2.55724 -0.01729 0.00000 -0.04747 -0.04787 2.50937 D37 -1.63155 -0.00602 0.00000 -0.02090 -0.02095 -1.65250 D38 1.65615 0.00698 0.00000 0.00033 0.00021 1.65637 D39 -2.02842 -0.01180 0.00000 -0.05918 -0.05981 -2.08824 D40 0.06597 -0.00053 0.00000 -0.03261 -0.03290 0.03308 D41 -2.53264 0.01674 0.00000 0.04275 0.04338 -2.48926 D42 0.06597 -0.00204 0.00000 -0.01677 -0.01665 0.04933 D43 2.16037 0.00922 0.00000 0.00981 0.01027 2.17064 Item Value Threshold Converged? Maximum Force 0.064635 0.000450 NO RMS Force 0.015908 0.000300 NO Maximum Displacement 0.113125 0.001800 NO RMS Displacement 0.028594 0.001200 NO Predicted change in Energy=-2.442130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015571 0.724100 0.592045 2 1 0 -0.025985 1.182066 1.597493 3 6 0 0.010718 -0.709675 0.574503 4 1 0 0.035352 -1.190543 1.568864 5 6 0 0.015568 -1.476595 -0.533658 6 1 0 -0.067895 -1.075104 -1.550177 7 1 0 0.032942 -2.572675 -0.472147 8 6 0 -0.021365 1.504271 -0.500232 9 1 0 0.007641 1.098780 -1.525384 10 1 0 -0.027132 2.599137 -0.438638 11 6 0 1.459098 0.716954 -1.577679 12 1 0 2.124312 1.082288 -0.812484 13 1 0 1.714222 1.160177 -2.525773 14 6 0 1.501911 -0.782788 -1.645933 15 1 0 1.827067 -1.117787 -2.616472 16 1 0 2.166600 -1.172734 -0.889513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104884 0.000000 3 C 1.434123 2.150939 0.000000 4 H 2.150029 2.373575 1.104805 0.000000 5 C 2.472091 3.407640 1.347669 2.121983 0.000000 6 H 2.798032 3.873551 2.157310 3.122884 1.096118 7 H 3.464618 4.287769 2.136993 2.464958 1.097941 8 C 1.342300 2.122331 2.461227 3.397999 2.981282 9 H 2.150448 3.124169 2.771289 3.849173 2.759736 10 H 2.139674 2.480710 3.460654 4.289014 4.077064 11 C 2.623433 3.536031 2.960568 3.945419 2.825848 12 H 2.584588 3.231365 3.098732 3.898760 3.327526 13 H 3.592093 4.475503 4.001248 5.011042 3.715713 14 C 3.095482 4.088390 2.675694 3.556962 1.981852 15 H 4.133091 5.145934 3.694320 4.553304 2.783593 16 H 3.248825 4.066659 2.646808 3.253637 2.201341 6 7 8 9 10 6 H 0.000000 7 H 1.847982 0.000000 8 C 2.785268 4.077404 0.000000 9 H 2.175337 3.819624 1.102814 0.000000 10 H 3.838909 5.172269 1.096613 1.852916 0.000000 11 C 2.354556 3.752037 1.993120 1.501750 2.654977 12 H 3.162957 4.224738 2.208959 2.233561 2.658815 13 H 3.020630 4.580204 2.689513 1.979133 3.075557 14 C 1.599658 2.596023 2.977186 2.405758 3.902941 15 H 2.174785 3.151779 3.843222 3.068217 4.690047 16 H 2.332161 2.585831 3.479236 3.197688 4.386657 11 12 13 14 15 11 C 0.000000 12 H 1.077730 0.000000 13 H 1.077227 1.763406 0.000000 14 C 1.501906 2.135540 2.143434 0.000000 15 H 2.140273 2.860605 2.282560 1.076985 0.000000 16 H 2.131913 2.256734 2.885216 1.079833 1.760878 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 1.467396 -0.113052 0.193300 2 1 0 2.415986 -0.168247 0.757126 3 6 0 0.831840 1.172551 0.192074 4 1 0 1.355382 1.955149 0.770034 5 6 0 -0.321591 1.472267 -0.437194 6 1 0 -0.865058 0.767384 -1.076927 7 1 0 -0.750263 2.482307 -0.398034 8 6 0 0.988361 -1.205761 -0.421747 9 1 0 0.037815 -1.209404 -0.980897 10 1 0 1.502213 -2.173706 -0.381766 11 6 0 -0.910607 -1.220933 0.183412 12 1 0 -0.528128 -1.435189 1.167946 13 1 0 -1.559724 -2.018293 -0.137964 14 6 0 -1.620453 0.102530 0.166558 15 1 0 -2.652871 -0.014630 -0.116788 16 1 0 -1.565024 0.569019 1.138851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382860 4.0588756 2.3651642 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 143.2503691760 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=879586. SCF Done: E(RAM1) = 0.232625989633 A.U. after 16 cycles Convg = 0.2585D-08 -V/T = 1.0044 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 -0.007735986 -0.058186912 0.037865706 2 1 0.000156636 0.000773608 -0.000559115 3 6 -0.006589002 0.054236013 0.036792799 4 1 0.000510175 -0.000615458 -0.000668506 5 6 0.000173076 -0.022614235 -0.028383062 6 1 -0.046317568 -0.002640966 -0.013349345 7 1 0.003875788 -0.000327639 -0.000047721 8 6 -0.004312701 0.023655476 -0.020323754 9 1 -0.049495677 0.001939146 -0.016813424 10 1 0.005068757 0.000358074 -0.000640331 11 6 0.065198043 -0.086197622 -0.006222730 12 1 0.012773612 0.010955275 0.017067966 13 1 -0.013063728 0.016364621 -0.018839000 14 6 0.046099387 0.091551166 0.018748791 15 1 -0.018873350 -0.017099649 -0.019183884 16 1 0.012532539 -0.012150897 0.014555610 ------------------------------------------------------------------- Cartesian Forces: Max 0.091551166 RMS 0.029620993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049321003 RMS 0.012890313 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 Eigenvalues --- -0.13419 -0.02435 0.00201 0.00921 0.01007 Eigenvalues --- 0.01533 0.01872 0.01950 0.02059 0.02099 Eigenvalues --- 0.02439 0.02832 0.02969 0.03479 0.04077 Eigenvalues --- 0.04817 0.05190 0.05437 0.05819 0.06065 Eigenvalues --- 0.06982 0.07855 0.09132 0.11502 0.12006 Eigenvalues --- 0.12301 0.13861 0.14625 0.29416 0.34176 Eigenvalues --- 0.34329 0.35005 0.35490 0.37107 0.37142 Eigenvalues --- 0.38983 0.39272 0.42596 0.42965 0.45991 Eigenvalues --- 0.72011 0.740211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 A17 R16 A11 1 0.53842 0.50562 -0.21889 -0.20675 -0.20330 D8 R2 D11 A19 D38 1 -0.17408 0.16755 0.15522 -0.14425 -0.14191 RFO step: Lambda0=1.594983652D-04 Lambda=-7.29385945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.02801408 RMS(Int)= 0.00089571 Iteration 2 RMS(Cart)= 0.00074217 RMS(Int)= 0.00040022 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00040022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08793 -0.00019 0.00000 -0.00064 -0.00064 2.08729 R2 2.71010 -0.04153 0.00000 -0.01803 -0.01804 2.69206 R3 2.53658 0.04006 0.00000 0.00796 0.00800 2.54457 R4 2.08778 -0.00032 0.00000 -0.00087 -0.00087 2.08690 R5 2.54672 0.03612 0.00000 0.01844 0.01839 2.56512 R6 2.07136 0.01636 0.00000 -0.00314 -0.00315 2.06822 R7 2.07481 0.00039 0.00000 0.00089 0.00089 2.07570 R8 3.74516 0.01102 0.00000 -0.06659 -0.06652 3.67864 R9 3.02292 0.02987 0.00000 0.11723 0.11728 3.14019 R10 2.08402 0.01878 0.00000 0.00698 0.00698 2.09100 R11 2.07230 0.00029 0.00000 -0.00164 -0.00164 2.07066 R12 3.76645 0.01883 0.00000 0.12333 0.12322 3.88967 R13 2.83790 0.03411 0.00000 0.06982 0.06984 2.90773 R14 2.03661 0.02372 0.00000 0.01050 0.01050 2.04712 R15 2.03566 0.02022 0.00000 0.01019 0.01019 2.04586 R16 2.83819 -0.04932 0.00000 -0.05828 -0.05827 2.77992 R17 2.03521 0.01691 0.00000 0.01050 0.01050 2.04571 R18 2.04059 0.02230 0.00000 0.01512 0.01512 2.05571 A1 2.01053 0.00451 0.00000 0.00954 0.00955 2.02008 A2 2.09388 0.00256 0.00000 0.00303 0.00304 2.09692 A3 2.17877 -0.00709 0.00000 -0.01259 -0.01263 2.16614 A4 2.00926 0.00442 0.00000 0.00865 0.00871 2.01796 A5 2.18837 -0.00712 0.00000 -0.00443 -0.00455 2.18382 A6 2.08554 0.00268 0.00000 -0.00428 -0.00423 2.08131 A7 2.15778 0.00330 0.00000 0.00507 0.00270 2.16048 A8 2.12010 -0.00176 0.00000 -0.00768 -0.00810 2.11201 A9 1.83897 -0.00057 0.00000 0.00942 0.00975 1.84871 A10 2.00295 -0.00196 0.00000 -0.00219 -0.00187 2.00108 A11 0.93776 0.01037 0.00000 0.08341 0.08337 1.02113 A12 1.94879 -0.00199 0.00000 -0.02075 -0.02109 1.92771 A13 2.14434 0.00500 0.00000 -0.00657 -0.00682 2.13752 A14 2.13484 -0.00151 0.00000 0.00722 0.00705 2.14190 A15 1.77940 0.00485 0.00000 -0.01224 -0.01210 1.76730 A16 2.00364 -0.00328 0.00000 -0.00140 -0.00138 2.00226 A17 0.84023 0.01028 0.00000 -0.01571 -0.01599 0.82424 A18 2.01380 -0.00646 0.00000 0.00044 0.00057 2.01438 A19 1.51151 0.00411 0.00000 -0.01629 -0.01588 1.49563 A20 2.08193 -0.01233 0.00000 -0.03119 -0.03085 2.05108 A21 2.02661 -0.00712 0.00000 -0.01922 -0.01940 2.00720 A22 1.91690 -0.00057 0.00000 0.00871 0.00763 1.92453 A23 1.93175 0.00436 0.00000 0.02273 0.02226 1.95401 A24 1.94347 0.01158 0.00000 0.03256 0.03188 1.97536 A25 1.87831 0.00997 0.00000 0.01658 0.01631 1.89462 A26 2.24375 -0.02375 0.00000 -0.07148 -0.07118 2.17256 A27 1.51285 0.00125 0.00000 0.01775 0.01762 1.53047 A28 1.93924 0.00670 0.00000 0.02793 0.02740 1.96664 A29 1.92443 0.00543 0.00000 0.01412 0.01362 1.93805 A30 1.91038 0.00211 0.00000 0.00102 0.00078 1.91116 D1 -0.01783 -0.00098 0.00000 -0.00840 -0.00819 -0.02602 D2 3.13119 0.00237 0.00000 -0.00076 -0.00041 3.13078 D3 3.11806 -0.00419 0.00000 -0.01302 -0.01284 3.10522 D4 -0.01611 -0.00083 0.00000 -0.00538 -0.00506 -0.02116 D5 3.12086 0.00807 0.00000 -0.02156 -0.02142 3.09943 D6 0.00988 -0.00072 0.00000 0.00996 0.01008 0.01996 D7 2.29139 -0.00635 0.00000 0.00410 0.00438 2.29577 D8 -0.01478 0.01142 0.00000 -0.01675 -0.01660 -0.03138 D9 -3.12575 0.00262 0.00000 0.01477 0.01490 -3.11085 D10 -0.84424 -0.00300 0.00000 0.00891 0.00920 -0.83504 D11 -0.07405 -0.01106 0.00000 -0.07377 -0.07384 -0.14789 D12 -3.13801 -0.00416 0.00000 0.00527 0.00520 -3.13281 D13 0.90949 0.00073 0.00000 0.03208 0.03233 0.94182 D14 3.07526 -0.00757 0.00000 -0.06587 -0.06585 3.00941 D15 0.01130 -0.00067 0.00000 0.01317 0.01319 0.02449 D16 -2.22438 0.00421 0.00000 0.03998 0.04032 -2.18406 D17 -0.72821 -0.00743 0.00000 -0.02375 -0.02416 -0.75238 D18 -3.12672 -0.00327 0.00000 -0.00511 -0.00589 -3.13261 D19 1.19540 -0.00078 0.00000 -0.00237 -0.00281 1.19259 D20 1.37869 -0.00413 0.00000 -0.03364 -0.03275 1.34594 D21 -1.01982 0.00003 0.00000 -0.01501 -0.01448 -1.03430 D22 -2.98088 0.00252 0.00000 -0.01227 -0.01139 -2.99228 D23 -3.06284 -0.00313 0.00000 -0.00549 -0.00557 -3.06841 D24 0.82184 0.00103 0.00000 0.01314 0.01270 0.83454 D25 -1.13923 0.00352 0.00000 0.01588 0.01578 -1.12345 D26 -1.18098 -0.00082 0.00000 -0.01199 -0.01195 -1.19293 D27 -3.11613 -0.00068 0.00000 -0.00797 -0.00780 -3.12393 D28 0.76336 0.00523 0.00000 0.00282 0.00280 0.76616 D29 2.94302 0.00032 0.00000 -0.01974 -0.01985 2.92317 D30 1.00787 0.00046 0.00000 -0.01571 -0.01570 0.99217 D31 -1.39582 0.00636 0.00000 -0.00492 -0.00509 -1.40092 D32 1.17263 -0.00357 0.00000 -0.01269 -0.01261 1.16002 D33 -0.76252 -0.00343 0.00000 -0.00866 -0.00846 -0.77098 D34 3.11698 0.00248 0.00000 0.00213 0.00214 3.11912 D35 -0.02922 0.00144 0.00000 0.01145 0.01156 -0.01766 D36 2.50937 -0.01649 0.00000 -0.04917 -0.04957 2.45980 D37 -1.65250 -0.00564 0.00000 -0.01957 -0.01960 -1.67211 D38 1.65637 0.00559 0.00000 -0.00422 -0.00438 1.65198 D39 -2.08824 -0.01234 0.00000 -0.06484 -0.06550 -2.15374 D40 0.03308 -0.00149 0.00000 -0.03524 -0.03554 -0.00246 D41 -2.48926 0.01599 0.00000 0.04559 0.04624 -2.44302 D42 0.04933 -0.00194 0.00000 -0.01503 -0.01488 0.03444 D43 2.17064 0.00891 0.00000 0.01457 0.01508 2.18572 Item Value Threshold Converged? Maximum Force 0.049321 0.000450 NO RMS Force 0.012890 0.000300 NO Maximum Displacement 0.107293 0.001800 NO RMS Displacement 0.028065 0.001200 NO Predicted change in Energy=-2.066010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030372 0.726241 0.606837 2 1 0 -0.046826 1.181374 1.613120 3 6 0 0.018844 -0.697065 0.572247 4 1 0 0.061348 -1.197456 1.555799 5 6 0 0.033695 -1.450787 -0.556567 6 1 0 -0.124672 -1.045807 -1.560927 7 1 0 0.064144 -2.547534 -0.504321 8 6 0 -0.045059 1.508168 -0.489302 9 1 0 0.009768 1.095185 -1.514387 10 1 0 -0.054846 2.602576 -0.436095 11 6 0 1.492628 0.690807 -1.586632 12 1 0 2.143412 1.084155 -0.815096 13 1 0 1.723806 1.147076 -2.540803 14 6 0 1.514222 -0.779539 -1.627513 15 1 0 1.791899 -1.166050 -2.599830 16 1 0 2.185491 -1.181473 -0.871718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104547 0.000000 3 C 1.424577 2.148549 0.000000 4 H 2.146987 2.381978 1.104342 0.000000 5 C 2.469223 3.412081 1.357401 2.127682 0.000000 6 H 2.801472 3.878269 2.166252 3.125953 1.094453 7 H 3.458498 4.289595 2.141328 2.463091 1.098413 8 C 1.346531 2.127669 2.448270 3.393252 2.960767 9 H 2.153444 3.129206 2.750688 3.832089 2.720288 10 H 2.146843 2.493825 3.451060 4.292014 4.056119 11 C 2.670597 3.584548 2.959558 3.935602 2.788537 12 H 2.622085 3.271517 3.100202 3.893826 3.308122 13 H 3.627930 4.515683 3.999854 5.004273 3.680022 14 C 3.105714 4.096798 2.661184 3.524056 1.946654 15 H 4.145377 5.161420 3.664115 4.501671 2.710587 16 H 3.276515 4.091541 2.648404 3.225690 2.191365 6 7 8 9 10 6 H 0.000000 7 H 1.845874 0.000000 8 C 2.770831 4.057200 0.000000 9 H 2.145714 3.780555 1.106508 0.000000 10 H 3.818484 5.151936 1.095744 1.854485 0.000000 11 C 2.373214 3.701191 2.058323 1.538705 2.715377 12 H 3.199563 4.196320 2.252850 2.245343 2.698440 13 H 3.030803 4.533418 2.732751 1.998537 3.116389 14 C 1.661718 2.547566 2.993407 2.406402 3.914096 15 H 2.183351 3.047095 3.870425 3.076908 4.721733 16 H 2.414595 2.549748 3.515077 3.214027 4.419039 11 12 13 14 15 11 C 0.000000 12 H 1.083287 0.000000 13 H 1.082621 1.777103 0.000000 14 C 1.471072 2.128205 2.142398 0.000000 15 H 2.136364 2.893486 2.314882 1.082541 0.000000 16 H 2.120517 2.266727 2.901921 1.087833 1.772434 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 1.487744 -0.061717 0.198257 2 1 0 2.435271 -0.084540 0.765438 3 6 0 0.797152 1.184277 0.197168 4 1 0 1.268068 1.991770 0.785186 5 6 0 -0.373238 1.427930 -0.445762 6 1 0 -0.842578 0.726205 -1.142273 7 1 0 -0.843952 2.419644 -0.407756 8 6 0 1.046932 -1.169934 -0.426791 9 1 0 0.084876 -1.201255 -0.972526 10 1 0 1.582914 -2.124843 -0.387737 11 6 0 -0.913288 -1.230962 0.198115 12 1 0 -0.508461 -1.450767 1.178580 13 1 0 -1.523535 -2.055075 -0.149023 14 6 0 -1.615399 0.061440 0.170031 15 1 0 -2.641799 -0.028257 -0.162164 16 1 0 -1.590217 0.540916 1.146170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152469 3.9820168 2.3712361 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 143.1797131366 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=879586. SCF Done: E(RAM1) = 0.212278289363 A.U. after 15 cycles Convg = 0.5199D-08 -V/T = 1.0040 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 -0.005705792 -0.044320389 0.028515018 2 1 0.000070760 0.000848662 -0.000562285 3 6 -0.007526700 0.039281074 0.029924983 4 1 0.000597606 -0.000718618 -0.000654788 5 6 0.005287799 -0.014720046 -0.027420661 6 1 -0.045993651 -0.002520845 -0.009917790 7 1 0.003250416 -0.000351595 0.000361822 8 6 -0.004875025 0.019665725 -0.016099755 9 1 -0.043246901 0.002831669 -0.012531636 10 1 0.004655267 0.000315727 -0.000007251 11 6 0.062189032 -0.068417018 -0.006517135 12 1 0.007881915 0.010149354 0.014026631 13 1 -0.013775464 0.013602281 -0.014525017 14 6 0.046531602 0.069471028 0.019061192 15 1 -0.019566271 -0.014938672 -0.014384222 16 1 0.010225406 -0.010178337 0.010730892 ------------------------------------------------------------------- Cartesian Forces: Max 0.069471028 RMS 0.024702911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035021144 RMS 0.010491587 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 1 2 3 Eigenvalues --- -0.13306 -0.02014 0.00201 0.00925 0.01007 Eigenvalues --- 0.01528 0.01869 0.01977 0.02065 0.02112 Eigenvalues --- 0.02429 0.02861 0.02962 0.03478 0.04142 Eigenvalues --- 0.04822 0.05191 0.05435 0.05867 0.06080 Eigenvalues --- 0.06961 0.07848 0.09106 0.11472 0.12000 Eigenvalues --- 0.12277 0.13844 0.14604 0.29851 0.34036 Eigenvalues --- 0.34267 0.35026 0.35489 0.37060 0.37129 Eigenvalues --- 0.38978 0.39270 0.42587 0.42921 0.46212 Eigenvalues --- 0.71990 0.740381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 A17 R16 1 0.52377 0.51386 -0.21873 -0.21501 -0.19822 D8 D11 R2 D38 A19 1 -0.16926 0.16840 0.16838 -0.14320 -0.13965 RFO step: Lambda0=4.646272136D-04 Lambda=-6.01319425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.02789809 RMS(Int)= 0.00085539 Iteration 2 RMS(Cart)= 0.00070795 RMS(Int)= 0.00041982 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00041982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08729 -0.00016 0.00000 -0.00045 -0.00045 2.08684 R2 2.69206 -0.03062 0.00000 -0.00784 -0.00781 2.68425 R3 2.54457 0.03098 0.00000 0.00297 0.00300 2.54758 R4 2.08690 -0.00023 0.00000 -0.00089 -0.00089 2.08601 R5 2.56512 0.02803 0.00000 0.01361 0.01361 2.57872 R6 2.06822 0.01350 0.00000 -0.00031 -0.00031 2.06790 R7 2.07570 0.00046 0.00000 0.00144 0.00144 2.07714 R8 3.67864 0.00699 0.00000 -0.05794 -0.05782 3.62082 R9 3.14019 0.02847 0.00000 0.11741 0.11741 3.25760 R10 2.09100 0.01417 0.00000 0.00647 0.00649 2.09749 R11 2.07066 0.00027 0.00000 -0.00126 -0.00126 2.06939 R12 3.88967 0.01663 0.00000 0.13768 0.13749 4.02716 R13 2.90773 0.03042 0.00000 0.06469 0.06476 2.97249 R14 2.04712 0.01841 0.00000 0.00726 0.00726 2.05437 R15 2.04586 0.01559 0.00000 0.00739 0.00739 2.05325 R16 2.77992 -0.03502 0.00000 -0.04072 -0.04074 2.73919 R17 2.04571 0.01323 0.00000 0.00862 0.00862 2.05433 R18 2.05571 0.01753 0.00000 0.01251 0.01251 2.06821 A1 2.02008 0.00376 0.00000 0.00634 0.00637 2.02645 A2 2.09692 0.00168 0.00000 0.00316 0.00320 2.10012 A3 2.16614 -0.00547 0.00000 -0.00952 -0.00959 2.15655 A4 2.01796 0.00380 0.00000 0.00632 0.00636 2.02433 A5 2.18382 -0.00570 0.00000 -0.00408 -0.00418 2.17964 A6 2.08131 0.00187 0.00000 -0.00233 -0.00229 2.07901 A7 2.16048 0.00219 0.00000 -0.00122 -0.00368 2.15680 A8 2.11201 -0.00163 0.00000 -0.00794 -0.00834 2.10367 A9 1.84871 -0.00023 0.00000 0.01367 0.01402 1.86273 A10 2.00108 -0.00151 0.00000 -0.00068 -0.00041 2.00067 A11 1.02113 0.01067 0.00000 0.08004 0.08022 1.10135 A12 1.92771 -0.00231 0.00000 -0.02236 -0.02261 1.90510 A13 2.13752 0.00403 0.00000 -0.00833 -0.00879 2.12873 A14 2.14190 -0.00099 0.00000 0.00706 0.00692 2.14882 A15 1.76730 0.00329 0.00000 -0.01185 -0.01161 1.75569 A16 2.00226 -0.00267 0.00000 -0.00052 -0.00044 2.00182 A17 0.82424 0.00925 0.00000 -0.02485 -0.02521 0.79903 A18 2.01438 -0.00513 0.00000 0.00386 0.00390 2.01828 A19 1.49563 0.00311 0.00000 -0.02161 -0.02115 1.47448 A20 2.05108 -0.01137 0.00000 -0.03010 -0.02974 2.02134 A21 2.00720 -0.00650 0.00000 -0.02009 -0.02025 1.98696 A22 1.92453 -0.00061 0.00000 0.01137 0.01015 1.93468 A23 1.95401 0.00421 0.00000 0.02282 0.02214 1.97615 A24 1.97536 0.01032 0.00000 0.03100 0.03025 2.00561 A25 1.89462 0.00802 0.00000 0.01256 0.01227 1.90690 A26 2.17256 -0.02124 0.00000 -0.06415 -0.06387 2.10870 A27 1.53047 0.00135 0.00000 0.01703 0.01695 1.54742 A28 1.96664 0.00638 0.00000 0.02347 0.02296 1.98960 A29 1.93805 0.00472 0.00000 0.01265 0.01223 1.95027 A30 1.91116 0.00144 0.00000 0.00226 0.00213 1.91329 D1 -0.02602 -0.00084 0.00000 -0.00995 -0.00974 -0.03575 D2 3.13078 0.00217 0.00000 -0.00333 -0.00301 3.12777 D3 3.10522 -0.00357 0.00000 -0.01231 -0.01209 3.09314 D4 -0.02116 -0.00056 0.00000 -0.00568 -0.00536 -0.02653 D5 3.09943 0.00695 0.00000 -0.02655 -0.02638 3.07305 D6 0.01996 -0.00052 0.00000 0.01021 0.01030 0.03026 D7 2.29577 -0.00536 0.00000 0.00946 0.00971 2.30548 D8 -0.03138 0.00979 0.00000 -0.02411 -0.02395 -0.05533 D9 -3.11085 0.00232 0.00000 0.01265 0.01273 -3.09812 D10 -0.83504 -0.00252 0.00000 0.01191 0.01214 -0.82290 D11 -0.14789 -0.01099 0.00000 -0.07098 -0.07092 -0.21881 D12 -3.13281 -0.00314 0.00000 0.00878 0.00870 -3.12411 D13 0.94182 0.00166 0.00000 0.03366 0.03386 0.97567 D14 3.00941 -0.00789 0.00000 -0.06421 -0.06406 2.94535 D15 0.02449 -0.00004 0.00000 0.01555 0.01555 0.04004 D16 -2.18406 0.00476 0.00000 0.04044 0.04071 -2.14336 D17 -0.75238 -0.00663 0.00000 -0.02264 -0.02305 -0.77543 D18 -3.13261 -0.00271 0.00000 -0.00230 -0.00314 -3.13576 D19 1.19259 -0.00045 0.00000 -0.00227 -0.00275 1.18984 D20 1.34594 -0.00422 0.00000 -0.03364 -0.03266 1.31328 D21 -1.03430 -0.00030 0.00000 -0.01330 -0.01275 -1.04705 D22 -2.99228 0.00195 0.00000 -0.01327 -0.01235 -3.00463 D23 -3.06841 -0.00264 0.00000 -0.00652 -0.00655 -3.07496 D24 0.83454 0.00128 0.00000 0.01382 0.01336 0.84789 D25 -1.12345 0.00353 0.00000 0.01385 0.01376 -1.10969 D26 -1.19293 -0.00126 0.00000 -0.01303 -0.01300 -1.20593 D27 -3.12393 -0.00089 0.00000 -0.01102 -0.01087 -3.13480 D28 0.76616 0.00417 0.00000 -0.00015 -0.00019 0.76598 D29 2.92317 -0.00016 0.00000 -0.02250 -0.02267 2.90050 D30 0.99217 0.00021 0.00000 -0.02049 -0.02053 0.97164 D31 -1.40092 0.00527 0.00000 -0.00962 -0.00985 -1.41077 D32 1.16002 -0.00360 0.00000 -0.01095 -0.01088 1.14914 D33 -0.77098 -0.00323 0.00000 -0.00894 -0.00875 -0.77973 D34 3.11912 0.00183 0.00000 0.00193 0.00193 3.12105 D35 -0.01766 0.00133 0.00000 0.01112 0.01118 -0.00648 D36 2.45980 -0.01538 0.00000 -0.04775 -0.04810 2.41170 D37 -1.67211 -0.00526 0.00000 -0.01804 -0.01807 -1.69018 D38 1.65198 0.00425 0.00000 -0.01210 -0.01235 1.63963 D39 -2.15374 -0.01247 0.00000 -0.07097 -0.07163 -2.22537 D40 -0.00246 -0.00235 0.00000 -0.04126 -0.04160 -0.04407 D41 -2.44302 0.01508 0.00000 0.04651 0.04711 -2.39591 D42 0.03444 -0.00164 0.00000 -0.01236 -0.01217 0.02227 D43 2.18572 0.00848 0.00000 0.01735 0.01785 2.20357 Item Value Threshold Converged? Maximum Force 0.035021 0.000450 NO RMS Force 0.010492 0.000300 NO Maximum Displacement 0.100124 0.001800 NO RMS Displacement 0.027926 0.001200 NO Predicted change in Energy=-1.681454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047365 0.730925 0.620265 2 1 0 -0.073736 1.180382 1.628624 3 6 0 0.026181 -0.686705 0.569524 4 1 0 0.085435 -1.203098 1.543361 5 6 0 0.052499 -1.426296 -0.576970 6 1 0 -0.177655 -1.018136 -1.565858 7 1 0 0.093763 -2.523801 -0.532656 8 6 0 -0.070332 1.515711 -0.475640 9 1 0 0.019446 1.097535 -1.499867 10 1 0 -0.087300 2.609616 -0.427942 11 6 0 1.528914 0.666409 -1.599294 12 1 0 2.160167 1.087225 -0.820653 13 1 0 1.734005 1.134189 -2.558292 14 6 0 1.529393 -0.783027 -1.614399 15 1 0 1.757969 -1.214946 -2.585478 16 1 0 2.206101 -1.196109 -0.859911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104306 0.000000 3 C 1.420443 2.148881 0.000000 4 H 2.147135 2.390310 1.103871 0.000000 5 C 2.469200 3.416921 1.364601 2.132301 0.000000 6 H 2.802736 3.879303 2.170542 3.125807 1.094287 7 H 3.455776 4.291871 2.143429 2.460522 1.099174 8 C 1.348119 2.130818 2.439738 3.390067 2.946314 9 H 2.152633 3.130974 2.732386 3.815561 2.687481 10 H 2.151699 2.504467 3.445801 4.295656 4.041081 11 C 2.723098 3.640344 2.965282 3.931281 2.757601 12 H 2.660149 3.316317 3.103758 3.890842 3.289290 13 H 3.665941 4.560737 4.001943 5.000425 3.648175 14 C 3.126011 4.116090 2.653007 3.497560 1.916055 15 H 4.162023 5.181833 3.637605 4.454753 2.643369 16 H 3.313984 4.127732 2.656093 3.205151 2.184271 6 7 8 9 10 6 H 0.000000 7 H 1.846132 0.000000 8 C 2.760521 4.043246 0.000000 9 H 2.125857 3.749013 1.109942 0.000000 10 H 3.803104 5.137676 1.095075 1.856558 0.000000 11 C 2.398164 3.657160 2.131079 1.572974 2.785725 12 H 3.233154 4.170429 2.297337 2.245913 2.742809 13 H 3.044975 4.491602 2.781839 2.015272 3.167401 14 C 1.723846 2.502298 3.023258 2.414451 3.940990 15 H 2.196589 2.949028 3.905200 3.090078 4.763114 16 H 2.492454 2.516314 3.561429 3.232925 4.464283 11 12 13 14 15 11 C 0.000000 12 H 1.087128 0.000000 13 H 1.086534 1.789751 0.000000 14 C 1.449516 2.127381 2.146745 0.000000 15 H 2.136475 2.928542 2.349414 1.087104 0.000000 16 H 2.115241 2.284133 2.921927 1.094451 1.782907 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 1.507971 -0.024091 0.203161 2 1 0 2.454236 -0.018429 0.772409 3 6 0 0.771801 1.190698 0.202222 4 1 0 1.198141 2.015054 0.799885 5 6 0 -0.408881 1.387258 -0.453134 6 1 0 -0.808008 0.695864 -1.201557 7 1 0 -0.910768 2.364548 -0.418526 8 6 0 1.100611 -1.142885 -0.429123 9 1 0 0.124729 -1.198463 -0.954992 10 1 0 1.654190 -2.086963 -0.390967 11 6 0 -0.929639 -1.237864 0.211629 12 1 0 -0.502040 -1.463372 1.185360 13 1 0 -1.504957 -2.080214 -0.162553 14 6 0 -1.617264 0.037518 0.170788 15 1 0 -2.633357 -0.020097 -0.211354 16 1 0 -1.619759 0.528273 1.149039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829994 3.8889766 2.3651354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 143.0035558791 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=879586. SCF Done: E(RAM1) = 0.195770706958 A.U. after 15 cycles Convg = 0.4084D-08 -V/T = 1.0037 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 -0.004255535 -0.034590567 0.021597231 2 1 -0.000080246 0.000755809 -0.000525906 3 6 -0.007668891 0.028614372 0.024154439 4 1 0.000748046 -0.000648958 -0.000618293 5 6 0.007471355 -0.008682010 -0.025524768 6 1 -0.043500162 -0.002483740 -0.006931298 7 1 0.002638209 -0.000370661 0.000585845 8 6 -0.004099160 0.016137732 -0.013314897 9 1 -0.037349721 0.003566531 -0.009202737 10 1 0.003996339 0.000322128 0.000514599 11 6 0.057896456 -0.055268740 -0.006811439 12 1 0.004060367 0.009134499 0.011645555 13 1 -0.014048001 0.010984805 -0.011103917 14 6 0.045446261 0.053314279 0.018230333 15 1 -0.019351178 -0.012426638 -0.010513284 16 1 0.008095859 -0.008358841 0.007818538 ------------------------------------------------------------------- Cartesian Forces: Max 0.057896456 RMS 0.020941469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026611730 RMS 0.008668941 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 2 3 4 Eigenvalues --- -0.13093 -0.01233 0.00202 0.00930 0.01007 Eigenvalues --- 0.01519 0.01866 0.01982 0.02062 0.02101 Eigenvalues --- 0.02421 0.02871 0.02972 0.03471 0.04108 Eigenvalues --- 0.04834 0.05196 0.05429 0.05881 0.06098 Eigenvalues --- 0.06932 0.07826 0.09064 0.11421 0.11990 Eigenvalues --- 0.12242 0.13813 0.14575 0.29941 0.33774 Eigenvalues --- 0.34191 0.35016 0.35488 0.36985 0.37102 Eigenvalues --- 0.38972 0.39268 0.42583 0.42902 0.46218 Eigenvalues --- 0.71962 0.740531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 A17 R16 1 0.54281 0.48409 -0.23567 -0.20861 -0.19353 D11 R2 D8 D14 D38 1 0.18200 0.16717 -0.16210 0.14837 -0.14328 RFO step: Lambda0=7.050294364D-04 Lambda=-5.06331265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02584309 RMS(Int)= 0.00096052 Iteration 2 RMS(Cart)= 0.00076053 RMS(Int)= 0.00053432 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00053432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08684 -0.00017 0.00000 -0.00097 -0.00097 2.08587 R2 2.68425 -0.02327 0.00000 -0.00522 -0.00516 2.67909 R3 2.54758 0.02424 0.00000 0.00956 0.00945 2.55703 R4 2.08601 -0.00020 0.00000 -0.00084 -0.00084 2.08518 R5 2.57872 0.02144 0.00000 -0.00144 -0.00127 2.57745 R6 2.06790 0.01100 0.00000 0.00380 0.00380 2.07170 R7 2.07714 0.00049 0.00000 -0.00080 -0.00080 2.07633 R8 3.62082 0.00457 0.00000 0.11525 0.11533 3.73615 R9 3.25760 0.02645 0.00000 0.06854 0.06855 3.32615 R10 2.09749 0.01049 0.00000 -0.01151 -0.01149 2.08599 R11 2.06939 0.00028 0.00000 0.00195 0.00195 2.07134 R12 4.02716 0.01402 0.00000 -0.03901 -0.03923 3.98793 R13 2.97249 0.02661 0.00000 0.13233 0.13244 3.10493 R14 2.05437 0.01423 0.00000 0.00895 0.00895 2.06333 R15 2.05325 0.01188 0.00000 0.00633 0.00633 2.05958 R16 2.73919 -0.02587 0.00000 -0.05410 -0.05416 2.68503 R17 2.05433 0.01026 0.00000 0.00557 0.00557 2.05990 R18 2.06821 0.01355 0.00000 0.00468 0.00468 2.07289 A1 2.02645 0.00301 0.00000 0.00480 0.00490 2.03136 A2 2.10012 0.00114 0.00000 -0.00251 -0.00241 2.09771 A3 2.15655 -0.00417 0.00000 -0.00241 -0.00267 2.15388 A4 2.02433 0.00320 0.00000 0.00671 0.00667 2.03099 A5 2.17964 -0.00466 0.00000 -0.01351 -0.01346 2.16618 A6 2.07901 0.00141 0.00000 0.00662 0.00658 2.08559 A7 2.15680 0.00112 0.00000 -0.00273 -0.00288 2.15392 A8 2.10367 -0.00147 0.00000 0.00627 0.00616 2.10983 A9 1.86273 -0.00014 0.00000 -0.01437 -0.01408 1.84866 A10 2.00067 -0.00112 0.00000 0.00092 0.00094 2.00160 A11 1.10135 0.01036 0.00000 -0.01316 -0.01339 1.08796 A12 1.90510 -0.00230 0.00000 0.00667 0.00665 1.91175 A13 2.12873 0.00343 0.00000 0.01685 0.01371 2.14244 A14 2.14882 -0.00071 0.00000 -0.00908 -0.00940 2.13942 A15 1.75569 0.00215 0.00000 0.01544 0.01596 1.77165 A16 2.00182 -0.00220 0.00000 -0.00158 -0.00063 2.00119 A17 0.79903 0.00836 0.00000 0.08015 0.07990 0.87893 A18 2.01828 -0.00389 0.00000 -0.02248 -0.02308 1.99520 A19 1.47448 0.00226 0.00000 0.01001 0.01027 1.48475 A20 2.02134 -0.01030 0.00000 -0.05364 -0.05327 1.96807 A21 1.98696 -0.00567 0.00000 -0.00184 -0.00246 1.98450 A22 1.93468 -0.00055 0.00000 0.00170 0.00127 1.93596 A23 1.97615 0.00382 0.00000 0.01849 0.01820 1.99434 A24 2.00561 0.00881 0.00000 0.02305 0.02230 2.02791 A25 1.90690 0.00645 0.00000 0.00306 0.00298 1.90988 A26 2.10870 -0.01859 0.00000 -0.05339 -0.05309 2.05561 A27 1.54742 0.00132 0.00000 -0.02379 -0.02376 1.52366 A28 1.98960 0.00563 0.00000 0.02980 0.02916 2.01876 A29 1.95027 0.00407 0.00000 0.02709 0.02670 1.97697 A30 1.91329 0.00108 0.00000 0.01139 0.00956 1.92285 D1 -0.03575 -0.00079 0.00000 0.00807 0.00801 -0.02774 D2 3.12777 0.00190 0.00000 0.01731 0.01725 -3.13817 D3 3.09314 -0.00306 0.00000 -0.00294 -0.00312 3.09002 D4 -0.02653 -0.00038 0.00000 0.00630 0.00612 -0.02041 D5 3.07305 0.00609 0.00000 0.06408 0.06445 3.13750 D6 0.03026 -0.00049 0.00000 -0.01575 -0.01574 0.01452 D7 2.30548 -0.00447 0.00000 -0.03965 -0.04015 2.26533 D8 -0.05533 0.00845 0.00000 0.07548 0.07593 0.02060 D9 -3.09812 0.00187 0.00000 -0.00435 -0.00425 -3.10237 D10 -0.82290 -0.00211 0.00000 -0.02825 -0.02866 -0.85156 D11 -0.21881 -0.01033 0.00000 0.00626 0.00618 -0.21263 D12 -3.12411 -0.00240 0.00000 -0.01742 -0.01745 -3.14156 D13 0.97567 0.00210 0.00000 -0.01827 -0.01840 0.95727 D14 2.94535 -0.00758 0.00000 0.01578 0.01570 2.96105 D15 0.04004 0.00035 0.00000 -0.00791 -0.00793 0.03211 D16 -2.14336 0.00485 0.00000 -0.00875 -0.00888 -2.15224 D17 -0.77543 -0.00591 0.00000 0.00023 0.00032 -0.77511 D18 -3.13576 -0.00225 0.00000 0.00748 0.00759 -3.12817 D19 1.18984 -0.00031 0.00000 0.02071 0.02040 1.21024 D20 1.31328 -0.00401 0.00000 0.00234 0.00252 1.31580 D21 -1.04705 -0.00035 0.00000 0.00960 0.00979 -1.03726 D22 -3.00463 0.00159 0.00000 0.02282 0.02260 -2.98203 D23 -3.07496 -0.00230 0.00000 -0.00198 -0.00190 -3.07686 D24 0.84789 0.00137 0.00000 0.00527 0.00537 0.85326 D25 -1.10969 0.00331 0.00000 0.01850 0.01818 -1.09151 D26 -1.20593 -0.00142 0.00000 -0.00642 -0.00575 -1.21168 D27 -3.13480 -0.00108 0.00000 -0.00894 -0.00792 3.14046 D28 0.76598 0.00329 0.00000 0.01810 0.01851 0.78449 D29 2.90050 -0.00045 0.00000 0.02098 0.01987 2.92037 D30 0.97164 -0.00012 0.00000 0.01845 0.01769 0.98933 D31 -1.41077 0.00426 0.00000 0.04549 0.04412 -1.36665 D32 1.14914 -0.00341 0.00000 -0.02190 -0.02158 1.12756 D33 -0.77973 -0.00307 0.00000 -0.02442 -0.02376 -0.80349 D34 3.12105 0.00131 0.00000 0.00262 0.00267 3.12372 D35 -0.00648 0.00119 0.00000 -0.00890 -0.00898 -0.01546 D36 2.41170 -0.01408 0.00000 -0.05520 -0.05577 2.35593 D37 -1.69018 -0.00478 0.00000 0.00630 0.00647 -1.68371 D38 1.63963 0.00306 0.00000 0.01093 0.01083 1.65046 D39 -2.22537 -0.01222 0.00000 -0.03537 -0.03597 -2.26134 D40 -0.04407 -0.00291 0.00000 0.02613 0.02627 -0.01779 D41 -2.39591 0.01399 0.00000 0.05206 0.05252 -2.34339 D42 0.02227 -0.00128 0.00000 0.00575 0.00572 0.02799 D43 2.20357 0.00802 0.00000 0.06725 0.06796 2.27153 Item Value Threshold Converged? Maximum Force 0.026612 0.000450 NO RMS Force 0.008669 0.000300 NO Maximum Displacement 0.107804 0.001800 NO RMS Displacement 0.025886 0.001200 NO Predicted change in Energy=-1.361512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042231 0.719550 0.616682 2 1 0 -0.052730 1.186117 1.616964 3 6 0 0.009792 -0.696798 0.582558 4 1 0 0.062678 -1.208902 1.558524 5 6 0 0.033159 -1.433966 -0.564758 6 1 0 -0.178755 -1.015437 -1.555613 7 1 0 0.073644 -2.531396 -0.529292 8 6 0 -0.051240 1.491735 -0.494436 9 1 0 -0.037601 1.070405 -1.514633 10 1 0 -0.055498 2.587010 -0.452002 11 6 0 1.554308 0.670808 -1.590675 12 1 0 2.184833 1.107282 -0.813436 13 1 0 1.711912 1.170927 -2.546126 14 6 0 1.560087 -0.749776 -1.617960 15 1 0 1.749370 -1.202536 -2.591301 16 1 0 2.215753 -1.195152 -0.859682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103793 0.000000 3 C 1.417714 2.149250 0.000000 4 H 2.148720 2.398510 1.103429 0.000000 5 C 2.457462 3.410591 1.363927 2.135381 0.000000 6 H 2.783466 3.863673 2.169990 3.129468 1.096297 7 H 3.448961 4.294449 2.146168 2.471454 1.098749 8 C 1.353120 2.133404 2.439942 3.394269 2.927763 9 H 2.160006 3.133771 2.742893 3.827478 2.679393 10 H 2.151667 2.498625 3.443541 4.297107 4.023534 11 C 2.724655 3.624509 2.996468 3.959258 2.792217 12 H 2.674957 3.304504 3.151874 3.936298 3.339084 13 H 3.644739 4.521671 4.021725 5.023118 3.678247 14 C 3.117686 4.100438 2.692304 3.541621 1.977084 15 H 4.146735 5.163596 3.654488 4.479511 2.665674 16 H 3.308206 4.117066 2.682289 3.237845 2.215340 6 7 8 9 10 6 H 0.000000 7 H 1.848019 0.000000 8 C 2.725485 4.025220 0.000000 9 H 2.091014 3.735806 1.103860 0.000000 10 H 3.769718 5.120618 1.096105 1.851917 0.000000 11 C 2.418297 3.684157 2.110319 1.643057 2.749524 12 H 3.262408 4.216377 2.291198 2.330719 2.709117 13 H 3.055474 4.523134 2.724162 2.033441 3.084540 14 C 1.760123 2.562983 2.980445 2.424117 3.886349 15 H 2.196661 2.970826 3.859810 3.085246 4.711137 16 H 2.500057 2.546239 3.534406 3.261797 4.430523 11 12 13 14 15 11 C 0.000000 12 H 1.091866 0.000000 13 H 1.089883 1.797198 0.000000 14 C 1.420857 2.118072 2.138607 0.000000 15 H 2.132773 2.947149 2.374189 1.090052 0.000000 16 H 2.110372 2.303106 2.948946 1.096925 1.793341 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 1.483353 -0.218700 0.206683 2 1 0 2.409847 -0.365766 0.788351 3 6 0 0.940274 1.090872 0.207115 4 1 0 1.475820 1.843291 0.810945 5 6 0 -0.198326 1.447011 -0.453984 6 1 0 -0.689759 0.808206 -1.197146 7 1 0 -0.572194 2.479549 -0.417426 8 6 0 0.910648 -1.262539 -0.436236 9 1 0 -0.017104 -1.164273 -1.026260 10 1 0 1.322967 -2.277416 -0.397994 11 6 0 -1.090531 -1.112435 0.216601 12 1 0 -0.697326 -1.416960 1.188622 13 1 0 -1.730703 -1.887514 -0.204444 14 6 0 -1.604375 0.211837 0.183381 15 1 0 -2.604234 0.319894 -0.237116 16 1 0 -1.543568 0.724713 1.151114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365325 3.8981885 2.3652996 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.8777837388 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=879586. SCF Done: E(RAM1) = 0.181971463892 A.U. after 15 cycles Convg = 0.6249D-08 -V/T = 1.0035 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 -0.004924667 -0.022220862 0.015294489 2 1 0.000133245 0.000766673 -0.000481376 3 6 -0.005728328 0.018214259 0.015546093 4 1 0.000850501 -0.000637792 -0.000585759 5 6 -0.002011698 -0.008271773 -0.013390920 6 1 -0.036764871 -0.003080146 -0.004936615 7 1 0.003209283 0.000147034 0.000398494 8 6 -0.005030648 0.012190788 -0.007607115 9 1 -0.036271153 0.003628133 -0.006799515 10 1 0.003646469 -0.000019124 0.000678026 11 6 0.059920997 -0.039424729 -0.007707563 12 1 0.001441881 0.008067261 0.009676687 13 1 -0.014673836 0.009534193 -0.008221390 14 6 0.051159580 0.039408471 0.009217036 15 1 -0.018936709 -0.010469498 -0.007886929 16 1 0.003979955 -0.007832888 0.006806357 ------------------------------------------------------------------- Cartesian Forces: Max 0.059920997 RMS 0.017840086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026312558 RMS 0.007103186 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 3 4 5 Eigenvalues --- -0.13724 -0.01176 0.00200 0.00906 0.00997 Eigenvalues --- 0.01206 0.01636 0.01895 0.02015 0.02088 Eigenvalues --- 0.02432 0.02749 0.02965 0.03480 0.04096 Eigenvalues --- 0.04875 0.05170 0.05426 0.05816 0.06166 Eigenvalues --- 0.06915 0.07852 0.09081 0.11406 0.11984 Eigenvalues --- 0.12227 0.13756 0.14554 0.30339 0.33894 Eigenvalues --- 0.34259 0.35104 0.35489 0.37020 0.37138 Eigenvalues --- 0.38980 0.39275 0.42581 0.42875 0.46484 Eigenvalues --- 0.71965 0.740551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 R16 D11 1 0.57539 0.48381 -0.22304 -0.19560 0.17143 A17 R2 D14 D43 A27 1 -0.17143 0.16891 0.14386 0.14373 -0.13907 RFO step: Lambda0=2.733839997D-04 Lambda=-4.72560813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.02664331 RMS(Int)= 0.00101415 Iteration 2 RMS(Cart)= 0.00081519 RMS(Int)= 0.00054710 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00054710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08587 -0.00011 0.00000 -0.00086 -0.00086 2.08501 R2 2.67909 -0.01449 0.00000 -0.01130 -0.01133 2.66776 R3 2.55703 0.01659 0.00000 0.01302 0.01274 2.56977 R4 2.08518 -0.00018 0.00000 -0.00068 -0.00068 2.08450 R5 2.57745 0.01387 0.00000 0.00261 0.00286 2.58031 R6 2.07170 0.00787 0.00000 -0.00070 -0.00070 2.07100 R7 2.07633 -0.00002 0.00000 -0.00190 -0.00190 2.07444 R8 3.73615 0.01033 0.00000 0.08003 0.08013 3.81628 R9 3.32615 0.02485 0.00000 0.09079 0.09074 3.41689 R10 2.08599 0.00833 0.00000 -0.00948 -0.00947 2.07652 R11 2.07134 -0.00001 0.00000 0.00054 0.00054 2.07188 R12 3.98793 0.01512 0.00000 -0.05690 -0.05710 3.93083 R13 3.10493 0.02631 0.00000 0.14146 0.14165 3.24657 R14 2.06333 0.01095 0.00000 0.00677 0.00677 2.07010 R15 2.05958 0.00946 0.00000 0.00399 0.00399 2.06357 R16 2.68503 -0.01314 0.00000 -0.00171 -0.00169 2.68334 R17 2.05990 0.00810 0.00000 0.00299 0.00299 2.06289 R18 2.07289 0.01026 0.00000 0.00235 0.00235 2.07524 A1 2.03136 0.00230 0.00000 0.00770 0.00789 2.03924 A2 2.09771 0.00045 0.00000 -0.00466 -0.00448 2.09322 A3 2.15388 -0.00279 0.00000 -0.00332 -0.00376 2.15011 A4 2.03099 0.00237 0.00000 0.00869 0.00858 2.03957 A5 2.16618 -0.00307 0.00000 -0.01111 -0.01098 2.15520 A6 2.08559 0.00064 0.00000 0.00209 0.00200 2.08760 A7 2.15392 0.00096 0.00000 -0.00313 -0.00293 2.15099 A8 2.10983 -0.00077 0.00000 0.00625 0.00587 2.11570 A9 1.84866 0.00043 0.00000 -0.01767 -0.01743 1.83122 A10 2.00160 -0.00104 0.00000 0.00007 0.00010 2.00171 A11 1.08796 0.00749 0.00000 0.01170 0.01149 1.09944 A12 1.91175 -0.00281 0.00000 -0.00758 -0.00754 1.90421 A13 2.14244 0.00224 0.00000 0.00941 0.00601 2.14845 A14 2.13942 -0.00049 0.00000 -0.00650 -0.00687 2.13255 A15 1.77165 0.00250 0.00000 0.01132 0.01177 1.78341 A16 2.00119 -0.00166 0.00000 -0.00174 -0.00048 2.00071 A17 0.87893 0.00708 0.00000 0.09149 0.09147 0.97040 A18 1.99520 -0.00415 0.00000 -0.02996 -0.03061 1.96459 A19 1.48475 0.00136 0.00000 0.02049 0.02085 1.50561 A20 1.96807 -0.00940 0.00000 -0.04644 -0.04636 1.92171 A21 1.98450 -0.00550 0.00000 -0.00735 -0.00779 1.97671 A22 1.93596 -0.00053 0.00000 0.00497 0.00503 1.94099 A23 1.99434 0.00360 0.00000 0.00868 0.00847 2.00281 A24 2.02791 0.00805 0.00000 0.01810 0.01736 2.04528 A25 1.90988 0.00376 0.00000 -0.00172 -0.00193 1.90795 A26 2.05561 -0.01590 0.00000 -0.05138 -0.05104 2.00457 A27 1.52366 0.00031 0.00000 -0.00526 -0.00516 1.51850 A28 2.01876 0.00597 0.00000 0.02240 0.02146 2.04022 A29 1.97697 0.00392 0.00000 0.01616 0.01595 1.99292 A30 1.92285 0.00058 0.00000 0.01400 0.01319 1.93604 D1 -0.02774 -0.00065 0.00000 0.00584 0.00566 -0.02208 D2 -3.13817 0.00143 0.00000 0.01819 0.01804 -3.12012 D3 3.09002 -0.00242 0.00000 -0.00763 -0.00799 3.08203 D4 -0.02041 -0.00033 0.00000 0.00471 0.00439 -0.01602 D5 3.13750 0.00535 0.00000 0.06774 0.06785 -3.07784 D6 0.01452 -0.00055 0.00000 -0.01247 -0.01244 0.00208 D7 2.26533 -0.00435 0.00000 -0.04889 -0.04935 2.21598 D8 0.02060 0.00716 0.00000 0.08155 0.08175 0.10236 D9 -3.10237 0.00126 0.00000 0.00133 0.00145 -3.10092 D10 -0.85156 -0.00254 0.00000 -0.03508 -0.03545 -0.88702 D11 -0.21263 -0.00740 0.00000 -0.00688 -0.00701 -0.21964 D12 -3.14156 -0.00226 0.00000 -0.02573 -0.02585 3.11577 D13 0.95727 0.00186 0.00000 -0.00348 -0.00374 0.95353 D14 2.96105 -0.00528 0.00000 0.00572 0.00559 2.96664 D15 0.03211 -0.00013 0.00000 -0.01312 -0.01325 0.01886 D16 -2.15224 0.00398 0.00000 0.00912 0.00886 -2.14338 D17 -0.77511 -0.00421 0.00000 -0.01124 -0.01110 -0.78621 D18 -3.12817 -0.00118 0.00000 0.00896 0.00876 -3.11940 D19 1.21024 0.00047 0.00000 0.00388 0.00382 1.21406 D20 1.31580 -0.00311 0.00000 -0.00666 -0.00653 1.30927 D21 -1.03726 -0.00007 0.00000 0.01354 0.01333 -1.02393 D22 -2.98203 0.00157 0.00000 0.00846 0.00838 -2.97365 D23 -3.07686 -0.00158 0.00000 -0.00095 -0.00092 -3.07779 D24 0.85326 0.00146 0.00000 0.01926 0.01894 0.87220 D25 -1.09151 0.00310 0.00000 0.01418 0.01399 -1.07752 D26 -1.21168 -0.00175 0.00000 0.00088 0.00144 -1.21024 D27 3.14046 -0.00112 0.00000 -0.00999 -0.00893 3.13152 D28 0.78449 0.00223 0.00000 0.01871 0.01906 0.80354 D29 2.92037 -0.00046 0.00000 0.02546 0.02408 2.94446 D30 0.98933 0.00017 0.00000 0.01459 0.01371 1.00304 D31 -1.36665 0.00352 0.00000 0.04329 0.04170 -1.32494 D32 1.12756 -0.00331 0.00000 -0.01988 -0.01951 1.10805 D33 -0.80349 -0.00268 0.00000 -0.03075 -0.02988 -0.83337 D34 3.12372 0.00067 0.00000 -0.00205 -0.00189 3.12183 D35 -0.01546 0.00094 0.00000 -0.00197 -0.00210 -0.01755 D36 2.35593 -0.01290 0.00000 -0.05814 -0.05873 2.29720 D37 -1.68371 -0.00273 0.00000 -0.00148 -0.00151 -1.68522 D38 1.65046 0.00158 0.00000 0.02316 0.02314 1.67361 D39 -2.26134 -0.01225 0.00000 -0.03300 -0.03349 -2.29483 D40 -0.01779 -0.00208 0.00000 0.02365 0.02373 0.00594 D41 -2.34339 0.01284 0.00000 0.05843 0.05877 -2.28462 D42 0.02799 -0.00099 0.00000 0.00226 0.00214 0.03013 D43 2.27153 0.00918 0.00000 0.05891 0.05936 2.33090 Item Value Threshold Converged? Maximum Force 0.026313 0.000450 NO RMS Force 0.007103 0.000300 NO Maximum Displacement 0.125111 0.001800 NO RMS Displacement 0.026609 0.001200 NO Predicted change in Energy=-1.320764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034299 0.707550 0.609997 2 1 0 -0.022987 1.190930 1.601749 3 6 0 -0.002687 -0.703650 0.588345 4 1 0 0.052638 -1.215922 1.563682 5 6 0 0.012632 -1.439254 -0.561907 6 1 0 -0.197663 -1.013997 -1.549829 7 1 0 0.061478 -2.535594 -0.535575 8 6 0 -0.034291 1.469567 -0.516307 9 1 0 -0.103807 1.045533 -1.527657 10 1 0 -0.021379 2.565284 -0.480104 11 6 0 1.575687 0.686985 -1.575724 12 1 0 2.209594 1.132228 -0.801171 13 1 0 1.688594 1.210100 -2.527593 14 6 0 1.587415 -0.732511 -1.610192 15 1 0 1.737844 -1.201603 -2.584352 16 1 0 2.228714 -1.195774 -0.848550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103338 0.000000 3 C 1.411720 2.148681 0.000000 4 H 2.148678 2.408340 1.103070 0.000000 5 C 2.446290 3.405957 1.365441 2.137663 0.000000 6 H 2.766815 3.850280 2.169359 3.130075 1.095927 7 H 3.440857 4.296775 2.150194 2.479615 1.097744 8 C 1.359864 2.136336 2.438058 3.397905 2.909557 9 H 2.165324 3.133824 2.747241 3.833409 2.668407 10 H 2.153988 2.494587 3.439166 4.298844 4.005518 11 C 2.714748 3.592500 3.018001 3.974494 2.826988 12 H 2.684548 3.280531 3.193022 3.969735 3.390635 13 H 3.614608 4.470050 4.028889 5.029957 3.700250 14 C 3.103703 4.075486 2.713453 3.558469 2.019487 15 H 4.121799 5.133048 3.652864 4.477310 2.668917 16 H 3.297155 4.095177 2.699260 3.248780 2.247769 6 7 8 9 10 6 H 0.000000 7 H 1.846922 0.000000 8 C 2.694986 4.006353 0.000000 9 H 2.061787 3.719680 1.098847 0.000000 10 H 3.739872 5.101853 1.096391 1.847649 0.000000 11 C 2.457393 3.709415 2.080103 1.718013 2.697965 12 H 3.310839 4.258857 2.286912 2.426339 2.670950 13 H 3.075808 4.543772 2.661002 2.059043 2.992114 14 C 1.808143 2.595071 2.945448 2.455297 3.839371 15 H 2.202639 2.964324 3.814764 3.091586 4.659632 16 H 2.532220 2.567096 3.512210 3.305344 4.398207 11 12 13 14 15 11 C 0.000000 12 H 1.095450 0.000000 13 H 1.091994 1.805004 0.000000 14 C 1.419963 2.125764 2.150720 0.000000 15 H 2.147182 2.974735 2.412874 1.091633 0.000000 16 H 2.121322 2.328562 2.983143 1.098170 1.803884 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 1.435517 -0.386123 0.212490 2 1 0 2.318381 -0.667966 0.811214 3 6 0 1.073932 0.978505 0.213461 4 1 0 1.688286 1.656414 0.829718 5 6 0 -0.006882 1.471915 -0.459457 6 1 0 -0.561968 0.896400 -1.208936 7 1 0 -0.267948 2.537178 -0.413622 8 6 0 0.728689 -1.343095 -0.446168 9 1 0 -0.122289 -1.115170 -1.102942 10 1 0 1.003069 -2.403809 -0.405243 11 6 0 -1.210297 -0.993948 0.221110 12 1 0 -0.865162 -1.361233 1.193733 13 1 0 -1.900646 -1.699788 -0.245430 14 6 0 -1.572396 0.378882 0.198398 15 1 0 -2.531326 0.629163 -0.259289 16 1 0 -1.451773 0.892002 1.161795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4970967 3.9116686 2.3737389 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.7700161709 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=879586. SCF Done: E(RAM1) = 0.169092963120 A.U. after 15 cycles Convg = 0.3483D-08 -V/T = 1.0032 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 -0.005150606 -0.015787951 0.012573842 2 1 0.000339725 0.000696212 -0.000380319 3 6 -0.004713137 0.013850762 0.012624313 4 1 0.000670061 -0.000580619 -0.000437880 5 6 -0.000205540 -0.006921253 -0.012674947 6 1 -0.032918951 -0.002729723 -0.004286607 7 1 0.002849425 -0.000055583 0.000662575 8 6 -0.001743774 0.008239325 -0.008168230 9 1 -0.035125436 0.002709619 -0.005978266 10 1 0.003529300 -0.000013732 0.000878479 11 6 0.054155980 -0.036493862 -0.004012825 12 1 0.000931796 0.006004991 0.007204063 13 1 -0.013933313 0.007012816 -0.005899665 14 6 0.046451111 0.038057857 0.008345021 15 1 -0.017536205 -0.007877560 -0.005637057 16 1 0.002399562 -0.006111299 0.005187504 ------------------------------------------------------------------- Cartesian Forces: Max 0.054155980 RMS 0.016045689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024310459 RMS 0.006235949 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 4 5 6 Eigenvalues --- -0.13719 -0.01062 0.00203 0.00936 0.01010 Eigenvalues --- 0.01512 0.01853 0.01960 0.02010 0.02091 Eigenvalues --- 0.02423 0.02756 0.02970 0.03475 0.04015 Eigenvalues --- 0.04859 0.05165 0.05436 0.05792 0.06102 Eigenvalues --- 0.06897 0.07824 0.09030 0.11392 0.11979 Eigenvalues --- 0.12210 0.13700 0.14529 0.30584 0.33890 Eigenvalues --- 0.34248 0.35123 0.35489 0.37021 0.37135 Eigenvalues --- 0.38979 0.39273 0.42586 0.42899 0.46516 Eigenvalues --- 0.71952 0.740311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 R16 D11 1 0.57537 0.48422 -0.22410 -0.19664 0.17220 R2 A17 D43 D14 D37 1 0.16902 -0.16891 0.14653 0.14509 0.13927 RFO step: Lambda0=1.705851220D-04 Lambda=-4.02047268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02789252 RMS(Int)= 0.00102906 Iteration 2 RMS(Cart)= 0.00083669 RMS(Int)= 0.00053922 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00053922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08501 -0.00003 0.00000 -0.00103 -0.00103 2.08397 R2 2.66776 -0.01071 0.00000 -0.00677 -0.00669 2.66107 R3 2.56977 0.01274 0.00000 0.01173 0.01152 2.58129 R4 2.08450 -0.00008 0.00000 -0.00047 -0.00047 2.08403 R5 2.58031 0.01152 0.00000 0.00262 0.00291 2.58322 R6 2.07100 0.00695 0.00000 0.00310 0.00311 2.07411 R7 2.07444 0.00020 0.00000 -0.00141 -0.00141 2.07302 R8 3.81628 0.00797 0.00000 0.08140 0.08146 3.89774 R9 3.41689 0.02194 0.00000 0.06949 0.06943 3.48632 R10 2.07652 0.00776 0.00000 -0.00607 -0.00608 2.07044 R11 2.07188 0.00006 0.00000 0.00090 0.00090 2.07278 R12 3.93083 0.01147 0.00000 -0.07303 -0.07316 3.85767 R13 3.24657 0.02431 0.00000 0.14203 0.14211 3.38868 R14 2.07010 0.00807 0.00000 0.00652 0.00652 2.07662 R15 2.06357 0.00706 0.00000 0.00444 0.00444 2.06801 R16 2.68334 -0.01704 0.00000 -0.02875 -0.02883 2.65451 R17 2.06289 0.00600 0.00000 0.00321 0.00321 2.06610 R18 2.07524 0.00758 0.00000 0.00199 0.00199 2.07723 A1 2.03924 0.00220 0.00000 0.00735 0.00750 2.04675 A2 2.09322 0.00060 0.00000 -0.00214 -0.00201 2.09121 A3 2.15011 -0.00286 0.00000 -0.00574 -0.00615 2.14397 A4 2.03957 0.00210 0.00000 0.00659 0.00648 2.04605 A5 2.15520 -0.00287 0.00000 -0.00944 -0.00930 2.14590 A6 2.08760 0.00068 0.00000 0.00242 0.00234 2.08993 A7 2.15099 0.00066 0.00000 -0.00060 -0.00056 2.15043 A8 2.11570 -0.00065 0.00000 0.00573 0.00551 2.12121 A9 1.83122 -0.00048 0.00000 -0.02001 -0.01968 1.81154 A10 2.00171 -0.00071 0.00000 -0.00186 -0.00188 1.99983 A11 1.09944 0.00706 0.00000 0.00032 0.00015 1.09960 A12 1.90421 -0.00191 0.00000 0.00332 0.00331 1.90752 A13 2.14845 0.00133 0.00000 0.00312 -0.00045 2.14800 A14 2.13255 -0.00052 0.00000 -0.00680 -0.00723 2.12531 A15 1.78341 0.00159 0.00000 0.01134 0.01174 1.79516 A16 2.00071 -0.00108 0.00000 -0.00041 0.00073 2.00143 A17 0.97040 0.00719 0.00000 0.09824 0.09849 1.06889 A18 1.96459 -0.00358 0.00000 -0.03282 -0.03340 1.93119 A19 1.50561 0.00135 0.00000 0.02409 0.02434 1.52995 A20 1.92171 -0.00844 0.00000 -0.04492 -0.04480 1.87691 A21 1.97671 -0.00368 0.00000 -0.00147 -0.00194 1.97476 A22 1.94099 -0.00014 0.00000 -0.00218 -0.00201 1.93897 A23 2.00281 0.00309 0.00000 0.00836 0.00808 2.01089 A24 2.04528 0.00566 0.00000 0.01443 0.01406 2.05934 A25 1.90795 0.00375 0.00000 0.00120 0.00097 1.90893 A26 2.00457 -0.01389 0.00000 -0.04513 -0.04478 1.95979 A27 1.51850 0.00030 0.00000 -0.01043 -0.01038 1.50812 A28 2.04022 0.00429 0.00000 0.02057 0.02002 2.06024 A29 1.99292 0.00332 0.00000 0.01731 0.01710 2.01002 A30 1.93604 0.00059 0.00000 0.00634 0.00544 1.94148 D1 -0.02208 -0.00038 0.00000 0.01218 0.01200 -0.01007 D2 -3.12012 0.00178 0.00000 0.02366 0.02346 -3.09667 D3 3.08203 -0.00239 0.00000 -0.00440 -0.00468 3.07734 D4 -0.01602 -0.00023 0.00000 0.00709 0.00677 -0.00925 D5 -3.07784 0.00524 0.00000 0.07351 0.07349 -3.00434 D6 0.00208 -0.00034 0.00000 -0.01157 -0.01154 -0.00946 D7 2.21598 -0.00421 0.00000 -0.05164 -0.05203 2.16395 D8 0.10236 0.00728 0.00000 0.09038 0.09040 0.19275 D9 -3.10092 0.00170 0.00000 0.00531 0.00537 -3.09555 D10 -0.88702 -0.00217 0.00000 -0.03477 -0.03513 -0.92214 D11 -0.21964 -0.00693 0.00000 -0.00214 -0.00223 -0.22187 D12 3.11577 -0.00230 0.00000 -0.02319 -0.02320 3.09257 D13 0.95353 0.00124 0.00000 -0.01375 -0.01392 0.93962 D14 2.96664 -0.00475 0.00000 0.00956 0.00941 2.97604 D15 0.01886 -0.00012 0.00000 -0.01149 -0.01156 0.00730 D16 -2.14338 0.00342 0.00000 -0.00205 -0.00227 -2.14565 D17 -0.78621 -0.00383 0.00000 -0.00451 -0.00443 -0.79063 D18 -3.11940 -0.00078 0.00000 0.00654 0.00649 -3.11291 D19 1.21406 0.00020 0.00000 0.01027 0.01013 1.22419 D20 1.30927 -0.00279 0.00000 0.00351 0.00361 1.31288 D21 -1.02393 0.00025 0.00000 0.01456 0.01453 -1.00939 D22 -2.97365 0.00123 0.00000 0.01829 0.01817 -2.95548 D23 -3.07779 -0.00143 0.00000 0.00006 0.00011 -3.07768 D24 0.87220 0.00162 0.00000 0.01111 0.01103 0.88323 D25 -1.07752 0.00260 0.00000 0.01484 0.01466 -1.06286 D26 -1.21024 -0.00096 0.00000 0.00203 0.00258 -1.20766 D27 3.13152 -0.00069 0.00000 -0.00125 -0.00028 3.13124 D28 0.80354 0.00255 0.00000 0.02172 0.02214 0.82568 D29 2.94446 -0.00027 0.00000 0.02280 0.02134 2.96579 D30 1.00304 -0.00001 0.00000 0.01952 0.01848 1.02151 D31 -1.32494 0.00323 0.00000 0.04249 0.04090 -1.28404 D32 1.10805 -0.00283 0.00000 -0.02027 -0.01991 1.08814 D33 -0.83337 -0.00257 0.00000 -0.02355 -0.02277 -0.85614 D34 3.12183 0.00067 0.00000 -0.00058 -0.00034 3.12149 D35 -0.01755 0.00084 0.00000 -0.00581 -0.00597 -0.02352 D36 2.29720 -0.01168 0.00000 -0.05133 -0.05176 2.24544 D37 -1.68522 -0.00265 0.00000 -0.00110 -0.00108 -1.68630 D38 1.67361 0.00207 0.00000 0.02654 0.02647 1.70008 D39 -2.29483 -0.01045 0.00000 -0.01898 -0.01932 -2.31415 D40 0.00594 -0.00142 0.00000 0.03126 0.03136 0.03730 D41 -2.28462 0.01168 0.00000 0.04869 0.04885 -2.23577 D42 0.03013 -0.00084 0.00000 0.00317 0.00306 0.03318 D43 2.33090 0.00819 0.00000 0.05340 0.05374 2.38463 Item Value Threshold Converged? Maximum Force 0.024310 0.000450 NO RMS Force 0.006236 0.000300 NO Maximum Displacement 0.133392 0.001800 NO RMS Displacement 0.027869 0.001200 NO Predicted change in Energy=-1.108683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024667 0.697221 0.602405 2 1 0 0.012302 1.196529 1.584989 3 6 0 -0.015638 -0.710900 0.593476 4 1 0 0.037691 -1.221382 1.569581 5 6 0 -0.006405 -1.447098 -0.558288 6 1 0 -0.207343 -1.017386 -1.548053 7 1 0 0.046336 -2.542649 -0.538588 8 6 0 -0.014335 1.445322 -0.540439 9 1 0 -0.174395 1.017700 -1.536394 10 1 0 0.021295 2.541266 -0.513005 11 6 0 1.589986 0.698153 -1.557869 12 1 0 2.231389 1.151168 -0.789127 13 1 0 1.663713 1.243498 -2.503782 14 6 0 1.610189 -0.705685 -1.602907 15 1 0 1.730438 -1.187028 -2.577191 16 1 0 2.236927 -1.188856 -0.839996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102791 0.000000 3 C 1.408178 2.149922 0.000000 4 H 2.149501 2.418093 1.102822 0.000000 5 C 2.438370 3.403345 1.366980 2.140262 0.000000 6 H 2.756396 3.842606 2.171827 3.133895 1.097571 7 H 3.435646 4.300255 2.154232 2.488011 1.096997 8 C 1.365962 2.140105 2.436198 3.400912 2.892486 9 H 2.167852 3.132071 2.747655 3.834781 2.657093 10 H 2.155633 2.491983 3.435440 4.300576 3.988717 11 C 2.697014 3.551763 3.031789 3.984367 2.854773 12 H 2.689278 3.250051 3.229244 4.000601 3.436858 13 H 3.577351 4.409923 4.029007 5.031090 3.716658 14 C 3.082905 4.041577 2.732662 3.578181 2.062595 15 H 4.091530 5.094809 3.650837 4.479095 2.675860 16 H 3.279118 4.064428 2.712440 3.262478 2.275651 6 7 8 9 10 6 H 0.000000 7 H 1.846564 0.000000 8 C 2.667859 3.988433 0.000000 9 H 2.035387 3.704109 1.095630 0.000000 10 H 3.713166 5.084041 1.096866 1.845771 0.000000 11 C 2.484666 3.731567 2.041389 1.793213 2.636209 12 H 3.350523 4.299013 2.278518 2.522700 2.625477 13 H 3.086400 4.562105 2.590617 2.089370 2.888760 14 C 1.844882 2.636826 2.897369 2.481778 3.775601 15 H 2.200658 2.971500 3.757906 3.093942 4.591537 16 H 2.550530 2.592738 3.478047 3.341906 4.350834 11 12 13 14 15 11 C 0.000000 12 H 1.098901 0.000000 13 H 1.094344 1.808541 0.000000 14 C 1.404706 2.120384 2.147965 0.000000 15 H 2.147709 2.985847 2.432549 1.093334 0.000000 16 H 2.120066 2.340584 3.002183 1.099222 1.809525 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 -1.343238 -0.604508 -0.216869 2 1 0 -2.143834 -1.046865 -0.832917 3 6 0 -1.228566 0.798992 -0.218700 4 1 0 -1.940984 1.362680 -0.843946 5 6 0 -0.247889 1.465762 0.461246 6 1 0 0.393467 0.988218 1.213095 7 1 0 -0.152788 2.557293 0.407236 8 6 0 -0.476726 -1.417655 0.456780 9 1 0 0.256109 -1.042252 1.179574 10 1 0 -0.556981 -2.510654 0.411752 11 6 0 1.346595 -0.801093 -0.223385 12 1 0 1.080243 -1.235871 -1.196837 13 1 0 2.107941 -1.403287 0.281889 14 6 0 1.496506 0.595549 -0.212634 15 1 0 2.382727 1.013673 0.272303 16 1 0 1.294008 1.094785 -1.170782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4897039 3.9242268 2.3889730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.7981921471 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=879586. SCF Done: E(RAM1) = 0.158203499984 A.U. after 18 cycles Convg = 0.4921D-08 -V/T = 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005067804 -0.011960012 0.010603684 2 1 0.000444439 0.000557310 -0.000325814 3 6 -0.004066818 0.010823984 0.009462574 4 1 0.000503206 -0.000541505 -0.000416356 5 6 0.000555111 -0.005146247 -0.011666118 6 1 -0.029668716 -0.003049599 -0.002746931 7 1 0.002742494 -0.000069111 0.000922577 8 6 0.000924167 0.005107690 -0.008893690 9 1 -0.033778134 0.002440464 -0.005138645 10 1 0.003120119 0.000007844 0.000970992 11 6 0.048476894 -0.018927376 -0.000962396 12 1 0.000821612 0.004838218 0.005641246 13 1 -0.012925848 0.005383694 -0.004425534 14 6 0.043009638 0.022117832 0.006885616 15 1 -0.016407895 -0.006338173 -0.004179553 16 1 0.001317536 -0.005245012 0.004268350 ------------------------------------------------------------------- Cartesian Forces: Max 0.048476894 RMS 0.013389690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022630320 RMS 0.005256256 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 5 6 7 Eigenvalues --- -0.13786 -0.00554 0.00207 0.00905 0.01013 Eigenvalues --- 0.01340 0.01699 0.01884 0.02006 0.02064 Eigenvalues --- 0.02434 0.02748 0.02954 0.03469 0.04058 Eigenvalues --- 0.04865 0.05159 0.05435 0.05790 0.06052 Eigenvalues --- 0.06880 0.07832 0.09007 0.11365 0.11967 Eigenvalues --- 0.12187 0.13600 0.14496 0.30909 0.33894 Eigenvalues --- 0.34106 0.35165 0.35487 0.37022 0.37086 Eigenvalues --- 0.38981 0.39268 0.42580 0.42873 0.46656 Eigenvalues --- 0.71926 0.739981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 R16 A17 1 0.55529 0.49861 -0.22286 -0.19564 -0.18785 D11 R2 D8 D38 D14 1 0.17161 0.16917 -0.14549 -0.14327 0.14267 RFO step: Lambda0=5.988630672D-06 Lambda=-3.63308697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.02672796 RMS(Int)= 0.00090414 Iteration 2 RMS(Cart)= 0.00072923 RMS(Int)= 0.00048537 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00048537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08397 -0.00002 0.00000 -0.00065 -0.00065 2.08332 R2 2.66107 -0.00777 0.00000 -0.00231 -0.00222 2.65885 R3 2.58129 0.01060 0.00000 0.00827 0.00814 2.58943 R4 2.08403 -0.00009 0.00000 -0.00009 -0.00009 2.08394 R5 2.58322 0.00903 0.00000 -0.00104 -0.00082 2.58240 R6 2.07411 0.00499 0.00000 0.00245 0.00245 2.07656 R7 2.07302 0.00022 0.00000 -0.00122 -0.00122 2.07180 R8 3.89774 0.00620 0.00000 0.10214 0.10214 3.99988 R9 3.48632 0.01972 0.00000 0.06695 0.06688 3.55321 R10 2.07044 0.00722 0.00000 -0.00169 -0.00169 2.06875 R11 2.07278 0.00013 0.00000 0.00102 0.00102 2.07380 R12 3.85767 0.00829 0.00000 -0.05750 -0.05750 3.80016 R13 3.38868 0.02263 0.00000 0.14574 0.14572 3.53440 R14 2.07662 0.00642 0.00000 0.00407 0.00407 2.08069 R15 2.06801 0.00564 0.00000 0.00300 0.00300 2.07101 R16 2.65451 -0.00489 0.00000 -0.00159 -0.00168 2.65283 R17 2.06610 0.00471 0.00000 0.00129 0.00129 2.06739 R18 2.07723 0.00602 0.00000 -0.00033 -0.00033 2.07690 A1 2.04675 0.00158 0.00000 0.00432 0.00444 2.05119 A2 2.09121 0.00028 0.00000 -0.00168 -0.00159 2.08962 A3 2.14397 -0.00193 0.00000 -0.00327 -0.00356 2.14041 A4 2.04605 0.00146 0.00000 0.00369 0.00361 2.04967 A5 2.14590 -0.00171 0.00000 -0.00588 -0.00578 2.14012 A6 2.08993 0.00016 0.00000 0.00184 0.00179 2.09173 A7 2.15043 0.00038 0.00000 -0.00273 -0.00287 2.14756 A8 2.12121 -0.00044 0.00000 0.00637 0.00619 2.12741 A9 1.81154 -0.00044 0.00000 -0.01747 -0.01717 1.79437 A10 1.99983 -0.00054 0.00000 0.00029 0.00026 2.00009 A11 1.09960 0.00679 0.00000 -0.00962 -0.00981 1.08979 A12 1.90752 -0.00195 0.00000 0.00325 0.00325 1.91077 A13 2.14800 0.00043 0.00000 -0.00403 -0.00713 2.14087 A14 2.12531 -0.00029 0.00000 -0.00612 -0.00653 2.11879 A15 1.79516 0.00126 0.00000 0.01189 0.01219 1.80735 A16 2.00143 -0.00078 0.00000 0.00094 0.00187 2.00330 A17 1.06889 0.00734 0.00000 0.09408 0.09457 1.16346 A18 1.93119 -0.00353 0.00000 -0.03430 -0.03471 1.89647 A19 1.52995 0.00179 0.00000 0.02521 0.02543 1.55538 A20 1.87691 -0.00713 0.00000 -0.03999 -0.04001 1.83690 A21 1.97476 -0.00389 0.00000 -0.00518 -0.00561 1.96916 A22 1.93897 -0.00008 0.00000 0.00435 0.00459 1.94356 A23 2.01089 0.00251 0.00000 0.00711 0.00692 2.01781 A24 2.05934 0.00475 0.00000 0.00785 0.00737 2.06671 A25 1.90893 0.00235 0.00000 -0.00373 -0.00394 1.90498 A26 1.95979 -0.01189 0.00000 -0.03941 -0.03910 1.92069 A27 1.50812 0.00042 0.00000 -0.01699 -0.01683 1.49130 A28 2.06024 0.00392 0.00000 0.01660 0.01593 2.07616 A29 2.01002 0.00277 0.00000 0.01695 0.01659 2.02660 A30 1.94148 0.00034 0.00000 0.01255 0.01158 1.95305 D1 -0.01007 -0.00028 0.00000 0.01381 0.01363 0.00355 D2 -3.09667 0.00146 0.00000 0.02110 0.02086 -3.07581 D3 3.07734 -0.00199 0.00000 0.00034 0.00009 3.07743 D4 -0.00925 -0.00025 0.00000 0.00763 0.00732 -0.00193 D5 -3.00434 0.00515 0.00000 0.06727 0.06710 -2.93725 D6 -0.00946 -0.00047 0.00000 -0.01222 -0.01220 -0.02165 D7 2.16395 -0.00437 0.00000 -0.05273 -0.05301 2.11094 D8 0.19275 0.00686 0.00000 0.08089 0.08074 0.27350 D9 -3.09555 0.00124 0.00000 0.00140 0.00145 -3.09410 D10 -0.92214 -0.00266 0.00000 -0.03910 -0.03936 -0.96150 D11 -0.22187 -0.00627 0.00000 0.00779 0.00769 -0.21418 D12 3.09257 -0.00180 0.00000 -0.02105 -0.02105 3.07152 D13 0.93962 0.00157 0.00000 -0.01427 -0.01439 0.92523 D14 2.97604 -0.00453 0.00000 0.01521 0.01504 2.99109 D15 0.00730 -0.00005 0.00000 -0.01363 -0.01370 -0.00640 D16 -2.14565 0.00331 0.00000 -0.00685 -0.00704 -2.15269 D17 -0.79063 -0.00295 0.00000 0.00266 0.00277 -0.78787 D18 -3.11291 -0.00019 0.00000 0.01708 0.01702 -3.09589 D19 1.22419 0.00038 0.00000 0.01423 0.01410 1.23828 D20 1.31288 -0.00244 0.00000 0.00756 0.00773 1.32061 D21 -1.00939 0.00032 0.00000 0.02197 0.02198 -0.98741 D22 -2.95548 0.00089 0.00000 0.01913 0.01906 -2.93643 D23 -3.07768 -0.00088 0.00000 0.00461 0.00469 -3.07299 D24 0.88323 0.00187 0.00000 0.01902 0.01894 0.90217 D25 -1.06286 0.00245 0.00000 0.01617 0.01601 -1.04684 D26 -1.20766 -0.00086 0.00000 0.00663 0.00713 -1.20054 D27 3.13124 -0.00079 0.00000 -0.00290 -0.00198 3.12927 D28 0.82568 0.00207 0.00000 0.02512 0.02546 0.85114 D29 2.96579 -0.00026 0.00000 0.02307 0.02175 2.98754 D30 1.02151 -0.00019 0.00000 0.01354 0.01265 1.03416 D31 -1.28404 0.00267 0.00000 0.04156 0.04008 -1.24396 D32 1.08814 -0.00259 0.00000 -0.01450 -0.01419 1.07395 D33 -0.85614 -0.00252 0.00000 -0.02404 -0.02329 -0.87943 D34 3.12149 0.00034 0.00000 0.00398 0.00414 3.12563 D35 -0.02352 0.00060 0.00000 -0.01172 -0.01181 -0.03533 D36 2.24544 -0.01077 0.00000 -0.05756 -0.05791 2.18753 D37 -1.68630 -0.00218 0.00000 0.00339 0.00351 -1.68280 D38 1.70008 0.00193 0.00000 0.01969 0.01963 1.71971 D39 -2.31415 -0.00944 0.00000 -0.02614 -0.02647 -2.34062 D40 0.03730 -0.00085 0.00000 0.03480 0.03495 0.07225 D41 -2.23577 0.01045 0.00000 0.04468 0.04479 -2.19099 D42 0.03318 -0.00092 0.00000 -0.00115 -0.00131 0.03187 D43 2.38463 0.00768 0.00000 0.05979 0.06011 2.44474 Item Value Threshold Converged? Maximum Force 0.022630 0.000450 NO RMS Force 0.005256 0.000300 NO Maximum Displacement 0.124774 0.001800 NO RMS Displacement 0.026692 0.001200 NO Predicted change in Energy=-9.603309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016870 0.688526 0.594047 2 1 0 0.043861 1.200642 1.568437 3 6 0 -0.030249 -0.718405 0.598664 4 1 0 0.017393 -1.223804 1.577649 5 6 0 -0.027375 -1.458896 -0.549862 6 1 0 -0.210505 -1.025324 -1.542835 7 1 0 0.027278 -2.553755 -0.533000 8 6 0 0.002292 1.423577 -0.562227 9 1 0 -0.240423 0.994034 -1.539482 10 1 0 0.056943 2.519439 -0.542203 11 6 0 1.609275 0.717047 -1.543236 12 1 0 2.255984 1.174131 -0.778275 13 1 0 1.643632 1.279789 -2.483025 14 6 0 1.637778 -0.685214 -1.602895 15 1 0 1.723611 -1.172184 -2.578786 16 1 0 2.244859 -1.189732 -0.838160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102446 0.000000 3 C 1.407003 2.151440 0.000000 4 H 2.150734 2.424608 1.102774 0.000000 5 C 2.433118 3.400795 1.366546 2.140929 0.000000 6 H 2.746095 3.834010 2.170877 3.135084 1.098870 7 H 3.432866 4.302534 2.156961 2.494735 1.096352 8 C 1.370269 2.142698 2.436558 3.404104 2.882652 9 H 2.166854 3.127725 2.747415 3.834290 2.653602 10 H 2.156097 2.488814 3.434067 4.302000 3.979236 11 C 2.685729 3.516659 3.055536 4.005111 2.898300 12 H 2.699064 3.225096 3.271776 4.038783 3.492669 13 H 3.546157 4.356589 4.036268 5.040010 3.745634 14 C 3.074341 4.019249 2.762296 3.609929 2.116648 15 H 4.069200 5.064713 3.657612 4.493306 2.695309 16 H 3.270243 4.043512 2.731800 3.286168 2.306212 6 7 8 9 10 6 H 0.000000 7 H 1.847271 0.000000 8 C 2.646505 3.977518 0.000000 9 H 2.019583 3.697496 1.094735 0.000000 10 H 3.692985 5.073289 1.097406 1.846578 0.000000 11 C 2.519416 3.771132 2.010960 1.870326 2.580779 12 H 3.392009 4.350222 2.277725 2.616089 2.588700 13 H 3.104082 4.594698 2.530640 2.126403 2.796624 14 C 1.880275 2.688835 2.864403 2.520225 3.727453 15 H 2.198993 2.995251 3.710448 3.103238 4.533601 16 H 2.559768 2.621326 3.454654 3.381911 4.316541 11 12 13 14 15 11 C 0.000000 12 H 1.101056 0.000000 13 H 1.095930 1.814473 0.000000 14 C 1.403819 2.125874 2.153114 0.000000 15 H 2.157459 3.005072 2.455145 1.094016 0.000000 16 H 2.130002 2.364649 3.027473 1.099048 1.817083 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 1.209995 0.818117 -0.221658 2 1 0 1.894907 1.405939 -0.854703 3 6 0 1.360618 -0.580796 -0.225326 4 1 0 2.157514 -1.004402 -0.859065 5 6 0 0.521987 -1.413809 0.460409 6 1 0 -0.197330 -1.055641 1.209953 7 1 0 0.610542 -2.504777 0.397699 8 6 0 0.209734 1.451872 0.467885 9 1 0 -0.376038 0.955653 1.248322 10 1 0 0.084500 2.541111 0.421231 11 6 0 -1.465276 0.581366 -0.225309 12 1 0 -1.293655 1.065764 -1.199079 13 1 0 -2.286145 1.060949 0.319886 14 6 0 -1.391257 -0.820499 -0.223462 15 1 0 -2.168081 -1.391218 0.293931 16 1 0 -1.101015 -1.290885 -1.173411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4846370 3.8950197 2.3881259 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.6471773858 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=879586. SCF Done: E(RAM1) = 0.148812680644 A.U. after 18 cycles Convg = 0.2404D-08 -V/T = 1.0028 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 -0.004680727 -0.009440893 0.009444417 2 1 0.000526152 0.000373919 -0.000279331 3 6 -0.003337108 0.008995391 0.007261276 4 1 0.000413373 -0.000434205 -0.000377354 5 6 0.001520964 -0.003614827 -0.011072556 6 1 -0.026226594 -0.003257404 -0.001720822 7 1 0.002510153 -0.000046442 0.001112438 8 6 0.002708506 0.002396373 -0.009796175 9 1 -0.030721313 0.002383057 -0.004032989 10 1 0.002534091 0.000084895 0.000975358 11 6 0.041819967 -0.017757464 0.000683956 12 1 0.000536690 0.003490373 0.004384317 13 1 -0.011417680 0.003719386 -0.003260015 14 6 0.038540897 0.021871688 0.006107676 15 1 -0.015146100 -0.004683015 -0.002868649 16 1 0.000418730 -0.004080833 0.003438453 ------------------------------------------------------------------- Cartesian Forces: Max 0.041819967 RMS 0.011916045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020156524 RMS 0.004587877 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 6 7 8 Eigenvalues --- -0.13777 -0.00536 0.00207 0.00938 0.01012 Eigenvalues --- 0.01498 0.01838 0.01987 0.02003 0.02145 Eigenvalues --- 0.02423 0.02747 0.02940 0.03467 0.03991 Eigenvalues --- 0.04862 0.05152 0.05425 0.05771 0.05998 Eigenvalues --- 0.06862 0.07791 0.08954 0.11341 0.11956 Eigenvalues --- 0.12166 0.13474 0.14462 0.31031 0.33718 Eigenvalues --- 0.34063 0.35175 0.35484 0.36967 0.37077 Eigenvalues --- 0.38982 0.39261 0.42577 0.42863 0.46737 Eigenvalues --- 0.71903 0.739601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 A17 R16 1 0.54607 0.50375 -0.22216 -0.19718 -0.19521 D11 R2 D8 D38 D14 1 0.17121 0.16897 -0.15163 -0.14441 0.14193 RFO step: Lambda0=4.095693800D-05 Lambda=-2.97700120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.02574201 RMS(Int)= 0.00076902 Iteration 2 RMS(Cart)= 0.00064266 RMS(Int)= 0.00037449 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00037449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08332 -0.00004 0.00000 -0.00034 -0.00034 2.08298 R2 2.65885 -0.00671 0.00000 0.00190 0.00191 2.66076 R3 2.58943 0.00882 0.00000 -0.00310 -0.00301 2.58642 R4 2.08394 -0.00012 0.00000 -0.00077 -0.00077 2.08317 R5 2.58240 0.00703 0.00000 0.00455 0.00447 2.58687 R6 2.07656 0.00354 0.00000 -0.00463 -0.00461 2.07195 R7 2.07180 0.00019 0.00000 0.00142 0.00142 2.07323 R8 3.99988 0.00437 0.00000 -0.04504 -0.04492 3.95496 R9 3.55321 0.01724 0.00000 0.13479 0.13468 3.68789 R10 2.06875 0.00626 0.00000 0.00467 0.00467 2.07342 R11 2.07380 0.00023 0.00000 -0.00080 -0.00080 2.07299 R12 3.80016 0.00589 0.00000 0.11842 0.11840 3.91857 R13 3.53440 0.02016 0.00000 0.07945 0.07945 3.61385 R14 2.08069 0.00481 0.00000 -0.00064 -0.00064 2.08006 R15 2.07101 0.00435 0.00000 0.00078 0.00078 2.07179 R16 2.65283 -0.00814 0.00000 -0.00097 -0.00098 2.65186 R17 2.06739 0.00346 0.00000 0.00225 0.00225 2.06964 R18 2.07690 0.00450 0.00000 0.00341 0.00341 2.08031 A1 2.05119 0.00140 0.00000 0.00157 0.00153 2.05272 A2 2.08962 0.00046 0.00000 0.00351 0.00349 2.09311 A3 2.14041 -0.00196 0.00000 -0.00536 -0.00532 2.13509 A4 2.04967 0.00119 0.00000 0.00186 0.00193 2.05159 A5 2.14012 -0.00143 0.00000 -0.00164 -0.00180 2.13832 A6 2.09173 0.00015 0.00000 -0.00079 -0.00075 2.09098 A7 2.14756 0.00041 0.00000 -0.00415 -0.00635 2.14120 A8 2.12741 -0.00046 0.00000 -0.00690 -0.00729 2.12011 A9 1.79437 -0.00094 0.00000 0.00751 0.00765 1.80202 A10 2.00009 -0.00041 0.00000 0.00278 0.00320 2.00330 A11 1.08979 0.00641 0.00000 0.08377 0.08418 1.17397 A12 1.91077 -0.00137 0.00000 -0.02514 -0.02536 1.88541 A13 2.14087 -0.00002 0.00000 -0.00040 -0.00054 2.14034 A14 2.11879 -0.00035 0.00000 0.00538 0.00526 2.12404 A15 1.80735 0.00057 0.00000 -0.01516 -0.01495 1.79240 A16 2.00330 -0.00055 0.00000 -0.00049 -0.00049 2.00281 A17 1.16346 0.00695 0.00000 -0.01036 -0.01053 1.15293 A18 1.89647 -0.00277 0.00000 0.00465 0.00469 1.90116 A19 1.55538 0.00168 0.00000 -0.01952 -0.01924 1.53614 A20 1.83690 -0.00617 0.00000 -0.03084 -0.03070 1.80620 A21 1.96916 -0.00283 0.00000 -0.01466 -0.01472 1.95444 A22 1.94356 0.00025 0.00000 0.01833 0.01740 1.96097 A23 2.01781 0.00202 0.00000 0.01750 0.01696 2.03477 A24 2.06671 0.00329 0.00000 0.01304 0.01213 2.07884 A25 1.90498 0.00245 0.00000 0.00501 0.00467 1.90965 A26 1.92069 -0.01042 0.00000 -0.05582 -0.05585 1.86485 A27 1.49130 0.00019 0.00000 0.01892 0.01901 1.51030 A28 2.07616 0.00280 0.00000 0.00563 0.00487 2.08103 A29 2.02660 0.00232 0.00000 0.00901 0.00870 2.03531 A30 1.95305 0.00042 0.00000 0.01225 0.01242 1.96548 D1 0.00355 -0.00026 0.00000 -0.01179 -0.01166 -0.00811 D2 -3.07581 0.00139 0.00000 -0.00117 -0.00097 -3.07679 D3 3.07743 -0.00199 0.00000 -0.01650 -0.01635 3.06108 D4 -0.00193 -0.00033 0.00000 -0.00588 -0.00566 -0.00760 D5 -2.93725 0.00461 0.00000 -0.01674 -0.01666 -2.95391 D6 -0.02165 -0.00051 0.00000 0.00796 0.00802 -0.01364 D7 2.11094 -0.00399 0.00000 0.00460 0.00478 2.11572 D8 0.27350 0.00634 0.00000 -0.01185 -0.01178 0.26172 D9 -3.09410 0.00122 0.00000 0.01286 0.01290 -3.08120 D10 -0.96150 -0.00225 0.00000 0.00950 0.00966 -0.95184 D11 -0.21418 -0.00583 0.00000 -0.06842 -0.06838 -0.28257 D12 3.07152 -0.00177 0.00000 0.00430 0.00422 3.07574 D13 0.92523 0.00123 0.00000 0.03640 0.03653 0.96176 D14 2.99109 -0.00417 0.00000 -0.05765 -0.05755 2.93353 D15 -0.00640 -0.00012 0.00000 0.01507 0.01505 0.00865 D16 -2.15269 0.00289 0.00000 0.04717 0.04736 -2.10533 D17 -0.78787 -0.00269 0.00000 -0.02524 -0.02552 -0.81339 D18 -3.09589 -0.00006 0.00000 0.00788 0.00703 -3.08886 D19 1.23828 0.00004 0.00000 -0.00869 -0.00904 1.22924 D20 1.32061 -0.00208 0.00000 -0.03736 -0.03634 1.28427 D21 -0.98741 0.00055 0.00000 -0.00424 -0.00379 -0.99120 D22 -2.93643 0.00065 0.00000 -0.02082 -0.01986 -2.95629 D23 -3.07299 -0.00067 0.00000 -0.00653 -0.00657 -3.07956 D24 0.90217 0.00196 0.00000 0.02660 0.02598 0.92815 D25 -1.04684 0.00206 0.00000 0.01002 0.00991 -1.03693 D26 -1.20054 -0.00037 0.00000 -0.01238 -0.01232 -1.21286 D27 3.12927 -0.00054 0.00000 -0.02296 -0.02283 3.10644 D28 0.85114 0.00208 0.00000 -0.00514 -0.00518 0.84596 D29 2.98754 -0.00034 0.00000 -0.01708 -0.01711 2.97043 D30 1.03416 -0.00051 0.00000 -0.02767 -0.02763 1.00653 D31 -1.24396 0.00210 0.00000 -0.00984 -0.00998 -1.25394 D32 1.07395 -0.00209 0.00000 -0.01285 -0.01279 1.06117 D33 -0.87943 -0.00226 0.00000 -0.02343 -0.02330 -0.90273 D34 3.12563 0.00035 0.00000 -0.00561 -0.00565 3.11998 D35 -0.03533 0.00045 0.00000 0.01481 0.01490 -0.02043 D36 2.18753 -0.00969 0.00000 -0.05534 -0.05550 2.13203 D37 -1.68280 -0.00193 0.00000 -0.01356 -0.01354 -1.69633 D38 1.71971 0.00195 0.00000 -0.00832 -0.00845 1.71125 D39 -2.34062 -0.00819 0.00000 -0.07848 -0.07885 -2.41947 D40 0.07225 -0.00044 0.00000 -0.03670 -0.03689 0.03536 D41 -2.19099 0.00905 0.00000 0.06118 0.06153 -2.12946 D42 0.03187 -0.00109 0.00000 -0.00898 -0.00887 0.02301 D43 2.44474 0.00667 0.00000 0.03280 0.03309 2.47783 Item Value Threshold Converged? Maximum Force 0.020157 0.000450 NO RMS Force 0.004588 0.000300 NO Maximum Displacement 0.107616 0.001800 NO RMS Displacement 0.025696 0.001200 NO Predicted change in Energy=-8.430682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030185 0.694953 0.598985 2 1 0 0.025372 1.199286 1.577532 3 6 0 -0.022623 -0.713004 0.589106 4 1 0 0.046363 -1.229299 1.560646 5 6 0 -0.012805 -1.440696 -0.570326 6 1 0 -0.267453 -1.006151 -1.544228 7 1 0 0.054555 -2.535671 -0.558810 8 6 0 -0.019454 1.435110 -0.552243 9 1 0 -0.243768 1.003047 -1.535538 10 1 0 0.030848 2.530762 -0.532633 11 6 0 1.644875 0.703069 -1.549243 12 1 0 2.269090 1.181276 -0.779013 13 1 0 1.644605 1.262377 -2.492185 14 6 0 1.659383 -0.699635 -1.587548 15 1 0 1.692127 -1.207931 -2.557107 16 1 0 2.266552 -1.207621 -0.822582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102268 0.000000 3 C 1.408012 2.153171 0.000000 4 H 2.152532 2.428735 1.102365 0.000000 5 C 2.434869 3.403566 1.368910 2.142249 0.000000 6 H 2.746528 3.833418 2.167255 3.128661 1.096431 7 H 3.432870 4.302873 2.155408 2.489732 1.097105 8 C 1.368676 2.143260 2.432505 3.401133 2.875871 9 H 2.167194 3.130840 2.740045 3.828041 2.637586 10 H 2.157424 2.495126 3.432663 4.303500 3.971877 11 C 2.724111 3.556086 3.059142 3.995084 2.881304 12 H 2.724345 3.253906 3.272918 4.028075 3.482145 13 H 3.561211 4.380468 4.021956 5.018791 3.707715 14 C 3.095229 4.036537 2.750844 3.576800 2.092875 15 H 4.067953 5.066361 3.617178 4.434510 2.628359 16 H 3.303883 4.071442 2.734562 3.257220 2.305087 6 7 8 9 10 6 H 0.000000 7 H 1.847747 0.000000 8 C 2.646752 3.971476 0.000000 9 H 2.009356 3.683140 1.097208 0.000000 10 H 3.690808 5.066556 1.096981 1.848012 0.000000 11 C 2.564851 3.741593 2.073616 1.912367 2.641788 12 H 3.435760 4.332246 2.313718 2.630315 2.625175 13 H 3.114612 4.548776 2.561699 2.132693 2.837756 14 C 1.951545 2.646659 2.906456 2.554176 3.768347 15 H 2.215083 2.904777 3.732915 3.111224 4.564665 16 H 2.642451 2.593497 3.504701 3.420098 4.365541 11 12 13 14 15 11 C 0.000000 12 H 1.100718 0.000000 13 H 1.096341 1.825245 0.000000 14 C 1.403302 2.136188 2.160573 0.000000 15 H 2.161005 3.033614 2.471617 1.095208 0.000000 16 H 2.136646 2.389296 3.045535 1.100852 1.827167 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 -1.323513 -0.648043 -0.229589 2 1 0 -2.081245 -1.124741 -0.872701 3 6 0 -1.257270 0.758408 -0.231642 4 1 0 -1.962235 1.301056 -0.882616 5 6 0 -0.308154 1.451399 0.470396 6 1 0 0.288054 0.994946 1.269363 7 1 0 -0.234128 2.544250 0.408461 8 6 0 -0.436414 -1.421610 0.468926 9 1 0 0.218915 -1.013111 1.248374 10 1 0 -0.462952 -2.517125 0.418828 11 6 0 1.398278 -0.760275 -0.235650 12 1 0 1.154385 -1.230970 -1.200297 13 1 0 2.121122 -1.346759 0.343572 14 6 0 1.491015 0.639924 -0.225753 15 1 0 2.295901 1.118670 0.342088 16 1 0 1.278527 1.154967 -1.175204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4660059 3.8584196 2.3813178 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.4201436178 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=879586. SCF Done: E(RAM1) = 0.140434637905 A.U. after 17 cycles Convg = 0.3476D-08 -V/T = 1.0027 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 -0.003618278 -0.006552851 0.005416995 2 1 0.000537046 0.000355852 -0.000252630 3 6 -0.002990924 0.005835325 0.005397212 4 1 0.000582217 -0.000317150 -0.000238453 5 6 -0.000676780 -0.002557698 -0.007045434 6 1 -0.023053082 -0.002673319 -0.002127140 7 1 0.002418842 0.000093154 0.000807699 8 6 -0.000545806 0.001998753 -0.006386943 9 1 -0.025837146 0.002809290 -0.002136897 10 1 0.002687443 -0.000154339 0.000975895 11 6 0.039852184 -0.024056070 -0.001506502 12 1 -0.001117217 0.002735773 0.003362650 13 1 -0.010625948 0.002664279 -0.001678864 14 6 0.035824097 0.026096826 0.004627843 15 1 -0.013204725 -0.003406128 -0.001350172 16 1 -0.000231922 -0.002871699 0.002134742 ------------------------------------------------------------------- Cartesian Forces: Max 0.039852184 RMS 0.011177122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017786308 RMS 0.004151240 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 7 8 9 Eigenvalues --- -0.13933 -0.00279 0.00208 0.00934 0.01010 Eigenvalues --- 0.01500 0.01765 0.01872 0.01995 0.02042 Eigenvalues --- 0.02424 0.02738 0.02938 0.03452 0.03914 Eigenvalues --- 0.04847 0.05143 0.05411 0.05723 0.05978 Eigenvalues --- 0.06821 0.07745 0.08864 0.11271 0.11934 Eigenvalues --- 0.12121 0.13423 0.14426 0.31211 0.33643 Eigenvalues --- 0.33913 0.35182 0.35481 0.36958 0.37020 Eigenvalues --- 0.38977 0.39262 0.42579 0.42880 0.46769 Eigenvalues --- 0.71868 0.739491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 A17 1 0.54116 0.52647 -0.20030 -0.19902 -0.18726 R2 D11 D43 D38 D8 1 0.16936 0.15099 0.15006 -0.14535 -0.14452 RFO step: Lambda0=2.387181886D-04 Lambda=-2.79768908D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02707019 RMS(Int)= 0.00089598 Iteration 2 RMS(Cart)= 0.00073468 RMS(Int)= 0.00041701 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00041701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08298 -0.00003 0.00000 -0.00072 -0.00072 2.08226 R2 2.66076 -0.00528 0.00000 -0.00450 -0.00439 2.65637 R3 2.58642 0.00497 0.00000 0.00858 0.00846 2.59488 R4 2.08317 -0.00003 0.00000 -0.00005 -0.00005 2.08311 R5 2.58687 0.00441 0.00000 0.00017 0.00041 2.58728 R6 2.07195 0.00387 0.00000 0.00271 0.00270 2.07466 R7 2.07323 0.00006 0.00000 -0.00099 -0.00099 2.07223 R8 3.95496 0.00540 0.00000 0.08443 0.08437 4.03933 R9 3.68789 0.01569 0.00000 0.07066 0.07070 3.75859 R10 2.07342 0.00371 0.00000 -0.00348 -0.00338 2.07004 R11 2.07299 -0.00001 0.00000 0.00136 0.00136 2.07435 R12 3.91857 0.00683 0.00000 -0.07067 -0.07034 3.84823 R13 3.61385 0.01779 0.00000 0.14599 0.14553 3.75938 R14 2.08006 0.00291 0.00000 0.00377 0.00377 2.08383 R15 2.07179 0.00281 0.00000 0.00311 0.00311 2.07489 R16 2.65186 -0.01498 0.00000 -0.03187 -0.03198 2.61987 R17 2.06964 0.00238 0.00000 0.00138 0.00138 2.07103 R18 2.08031 0.00268 0.00000 -0.00081 -0.00081 2.07950 A1 2.05272 0.00115 0.00000 0.00453 0.00458 2.05729 A2 2.09311 0.00032 0.00000 -0.00144 -0.00141 2.09170 A3 2.13509 -0.00157 0.00000 -0.00422 -0.00443 2.13066 A4 2.05159 0.00116 0.00000 0.00332 0.00319 2.05478 A5 2.13832 -0.00171 0.00000 -0.00564 -0.00544 2.13288 A6 2.09098 0.00044 0.00000 0.00166 0.00154 2.09252 A7 2.14120 0.00028 0.00000 0.00302 0.00298 2.14418 A8 2.12011 -0.00037 0.00000 0.00399 0.00380 2.12391 A9 1.80202 -0.00107 0.00000 -0.02354 -0.02332 1.77870 A10 2.00330 -0.00037 0.00000 -0.00251 -0.00255 2.00074 A11 1.17397 0.00513 0.00000 -0.00096 -0.00101 1.17296 A12 1.88541 -0.00118 0.00000 0.00528 0.00524 1.89065 A13 2.14034 0.00012 0.00000 -0.00371 -0.00648 2.13386 A14 2.12404 -0.00027 0.00000 -0.00796 -0.00845 2.11559 A15 1.79240 0.00004 0.00000 0.00572 0.00571 1.79811 A16 2.00281 -0.00041 0.00000 -0.00151 -0.00113 2.00168 A17 1.15293 0.00559 0.00000 0.10056 0.10122 1.25415 A18 1.90116 -0.00219 0.00000 -0.03000 -0.03029 1.87087 A19 1.53614 0.00072 0.00000 0.02581 0.02602 1.56216 A20 1.80620 -0.00590 0.00000 -0.04070 -0.04070 1.76549 A21 1.95444 -0.00151 0.00000 -0.00033 -0.00072 1.95371 A22 1.96097 0.00029 0.00000 -0.00120 -0.00095 1.96002 A23 2.03477 0.00183 0.00000 0.00589 0.00563 2.04040 A24 2.07884 0.00244 0.00000 0.00740 0.00716 2.08600 A25 1.90965 0.00237 0.00000 0.00185 0.00167 1.91132 A26 1.86485 -0.00895 0.00000 -0.04280 -0.04243 1.82242 A27 1.51030 0.00007 0.00000 -0.01501 -0.01497 1.49533 A28 2.08103 0.00201 0.00000 0.01540 0.01484 2.09587 A29 2.03531 0.00193 0.00000 0.01577 0.01552 2.05082 A30 1.96548 0.00040 0.00000 0.00533 0.00438 1.96986 D1 -0.00811 -0.00016 0.00000 0.01250 0.01243 0.00432 D2 -3.07679 0.00155 0.00000 0.02299 0.02289 -3.05390 D3 3.06108 -0.00183 0.00000 -0.00551 -0.00561 3.05547 D4 -0.00760 -0.00012 0.00000 0.00498 0.00485 -0.00275 D5 -2.95391 0.00352 0.00000 0.06857 0.06863 -2.88527 D6 -0.01364 -0.00005 0.00000 -0.01373 -0.01370 -0.02734 D7 2.11572 -0.00313 0.00000 -0.05426 -0.05453 2.06119 D8 0.26172 0.00520 0.00000 0.08675 0.08679 0.34850 D9 -3.08120 0.00163 0.00000 0.00445 0.00445 -3.07675 D10 -0.95184 -0.00145 0.00000 -0.03608 -0.03638 -0.98822 D11 -0.28257 -0.00474 0.00000 0.00045 0.00049 -0.28207 D12 3.07574 -0.00201 0.00000 -0.02520 -0.02519 3.05054 D13 0.96176 0.00072 0.00000 -0.01466 -0.01476 0.94700 D14 2.93353 -0.00301 0.00000 0.01111 0.01111 2.94464 D15 0.00865 -0.00029 0.00000 -0.01454 -0.01457 -0.00592 D16 -2.10533 0.00245 0.00000 -0.00400 -0.00414 -2.10947 D17 -0.81339 -0.00246 0.00000 0.00215 0.00219 -0.81120 D18 -3.08886 -0.00021 0.00000 0.01214 0.01212 -3.07674 D19 1.22924 -0.00011 0.00000 0.01369 0.01347 1.24272 D20 1.28427 -0.00164 0.00000 0.01359 0.01369 1.29796 D21 -0.99120 0.00061 0.00000 0.02358 0.02362 -0.96758 D22 -2.95629 0.00071 0.00000 0.02513 0.02498 -2.93131 D23 -3.07956 -0.00067 0.00000 0.00890 0.00896 -3.07060 D24 0.92815 0.00158 0.00000 0.01889 0.01889 0.94704 D25 -1.03693 0.00168 0.00000 0.02044 0.02025 -1.01669 D26 -1.21286 -0.00026 0.00000 0.00890 0.00925 -1.20360 D27 3.10644 -0.00037 0.00000 0.00632 0.00705 3.11349 D28 0.84596 0.00179 0.00000 0.02659 0.02692 0.87288 D29 2.97043 -0.00038 0.00000 0.01501 0.01391 2.98434 D30 1.00653 -0.00049 0.00000 0.01244 0.01170 1.01824 D31 -1.25394 0.00167 0.00000 0.03271 0.03157 -1.22237 D32 1.06117 -0.00184 0.00000 -0.01465 -0.01450 1.04666 D33 -0.90273 -0.00196 0.00000 -0.01722 -0.01670 -0.91943 D34 3.11998 0.00021 0.00000 0.00305 0.00316 3.12314 D35 -0.02043 0.00045 0.00000 -0.01233 -0.01255 -0.03299 D36 2.13203 -0.00829 0.00000 -0.05807 -0.05842 2.07361 D37 -1.69633 -0.00170 0.00000 -0.00189 -0.00189 -1.69823 D38 1.71125 0.00137 0.00000 0.02188 0.02176 1.73302 D39 -2.41947 -0.00737 0.00000 -0.02386 -0.02410 -2.44357 D40 0.03536 -0.00079 0.00000 0.03232 0.03242 0.06778 D41 -2.12946 0.00808 0.00000 0.03892 0.03892 -2.09053 D42 0.02301 -0.00065 0.00000 -0.00682 -0.00694 0.01607 D43 2.47783 0.00593 0.00000 0.04936 0.04958 2.52741 Item Value Threshold Converged? Maximum Force 0.017786 0.000450 NO RMS Force 0.004151 0.000300 NO Maximum Displacement 0.129994 0.001800 NO RMS Displacement 0.027022 0.001200 NO Predicted change in Energy=-7.736994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019923 0.686370 0.586639 2 1 0 0.063467 1.203043 1.556301 3 6 0 -0.033349 -0.719250 0.589940 4 1 0 0.036152 -1.230579 1.564033 5 6 0 -0.032157 -1.451694 -0.566796 6 1 0 -0.277852 -1.019490 -1.545639 7 1 0 0.042177 -2.545696 -0.555853 8 6 0 -0.001561 1.412728 -0.578526 9 1 0 -0.312558 0.986233 -1.538385 10 1 0 0.069578 2.508037 -0.565019 11 6 0 1.658005 0.713414 -1.529163 12 1 0 2.288095 1.194192 -0.762471 13 1 0 1.626188 1.289352 -2.463431 14 6 0 1.680163 -0.671814 -1.581071 15 1 0 1.681177 -1.185343 -2.549249 16 1 0 2.269881 -1.199631 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101885 0.000000 3 C 1.405689 2.153704 0.000000 4 H 2.152473 2.433787 1.102336 0.000000 5 C 2.429378 3.400634 1.369128 2.143360 0.000000 6 H 2.742826 3.831212 2.170397 3.132606 1.097862 7 H 3.428614 4.302870 2.157417 2.494692 1.096579 8 C 1.373150 2.146086 2.431390 3.402801 2.864609 9 H 2.165935 3.124977 2.741605 3.828949 2.639336 10 H 2.157033 2.490591 3.429272 4.302468 3.961038 11 C 2.700517 3.507475 3.066562 3.997172 2.910411 12 H 2.721199 3.213371 3.298391 4.045168 3.524567 13 H 3.517982 4.313676 4.013929 5.009864 3.722992 14 C 3.071468 3.996485 2.766164 3.592586 2.137524 15 H 4.028752 5.017661 3.607125 4.430265 2.633739 16 H 3.281614 4.033767 2.741113 3.264572 2.329220 6 7 8 9 10 6 H 0.000000 7 H 1.846997 0.000000 8 C 2.631982 3.958730 0.000000 9 H 2.006036 3.683168 1.095421 0.000000 10 H 3.677740 5.053815 1.097699 1.846444 0.000000 11 C 2.598224 3.765638 2.036396 1.989381 2.583282 12 H 3.478192 4.367333 2.307405 2.721890 2.585922 13 H 3.130249 4.566786 2.493523 2.169408 2.740839 14 C 1.988959 2.691747 2.859826 2.592658 3.706453 15 H 2.207382 2.917278 3.669514 3.116500 4.491712 16 H 2.656133 2.615815 3.469942 3.459496 4.318724 11 12 13 14 15 11 C 0.000000 12 H 1.102714 0.000000 13 H 1.097986 1.827687 0.000000 14 C 1.386377 2.126420 2.151196 0.000000 15 H 2.155549 3.036958 2.476793 1.095940 0.000000 16 H 2.131203 2.394502 3.053157 1.100423 1.830084 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 1.187519 0.845037 -0.233817 2 1 0 1.826708 1.451351 -0.895610 3 6 0 1.371181 -0.548592 -0.238983 4 1 0 2.148768 -0.961023 -0.902613 5 6 0 0.560888 -1.394002 0.470398 6 1 0 -0.102046 -1.048473 1.274407 7 1 0 0.658077 -2.483638 0.394683 8 6 0 0.180730 1.445249 0.481489 9 1 0 -0.321606 0.945065 1.316606 10 1 0 0.012714 2.528692 0.427948 11 6 0 -1.495700 0.539891 -0.237412 12 1 0 -1.346980 1.052237 -1.202483 13 1 0 -2.273490 1.017928 0.372586 14 6 0 -1.379419 -0.841600 -0.236049 15 1 0 -2.069874 -1.450442 0.358650 16 1 0 -1.083454 -1.327593 -1.177934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4777532 3.8585871 2.3978303 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.4941050869 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=879586. SCF Done: E(RAM1) = 0.133157649025 A.U. after 18 cycles Convg = 0.1691D-08 -V/T = 1.0025 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 -0.003236991 -0.003795925 0.004508482 2 1 0.000559491 0.000253594 -0.000173204 3 6 -0.002721503 0.003459166 0.003375478 4 1 0.000412040 -0.000331793 -0.000245515 5 6 0.000511375 -0.001355802 -0.006664442 6 1 -0.020398935 -0.002802214 -0.000793377 7 1 0.002149473 0.000021662 0.001025706 8 6 -0.000674906 0.001176623 -0.004894698 9 1 -0.022644831 0.002177702 -0.002437371 10 1 0.002318081 -0.000005661 0.000936355 11 6 0.034069431 -0.005251864 -0.000258482 12 1 -0.000877232 0.002449986 0.002760499 13 1 -0.008909963 0.002011340 -0.001463655 14 6 0.031663598 0.007515570 0.003219309 15 1 -0.011896251 -0.002771879 -0.000859029 16 1 -0.000322875 -0.002750509 0.001963942 ------------------------------------------------------------------- Cartesian Forces: Max 0.034069431 RMS 0.008694197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015638734 RMS 0.003294665 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 8 9 10 Eigenvalues --- -0.13918 -0.00055 0.00200 0.00888 0.01014 Eigenvalues --- 0.01294 0.01673 0.01874 0.01988 0.02035 Eigenvalues --- 0.02420 0.02719 0.02915 0.03443 0.04020 Eigenvalues --- 0.04848 0.05134 0.05402 0.05704 0.05913 Eigenvalues --- 0.06802 0.07758 0.08844 0.11226 0.11911 Eigenvalues --- 0.12085 0.13245 0.14388 0.31777 0.33367 Eigenvalues --- 0.33821 0.35319 0.35479 0.36899 0.37000 Eigenvalues --- 0.38980 0.39257 0.42573 0.42861 0.47147 Eigenvalues --- 0.71825 0.739001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A11 A17 R16 1 0.53144 0.52735 -0.20395 -0.20267 -0.19733 R2 D11 D8 D38 A19 1 0.16930 0.15525 -0.15523 -0.14682 -0.14457 RFO step: Lambda0=6.103284590D-06 Lambda=-2.36804658D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.02701207 RMS(Int)= 0.00075249 Iteration 2 RMS(Cart)= 0.00063246 RMS(Int)= 0.00036287 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00036287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 0.00001 0.00000 0.00009 0.00009 2.08235 R2 2.65637 -0.00236 0.00000 -0.00054 -0.00048 2.65588 R3 2.59488 0.00419 0.00000 -0.00349 -0.00333 2.59154 R4 2.08311 -0.00004 0.00000 -0.00054 -0.00054 2.08258 R5 2.58728 0.00320 0.00000 0.00504 0.00495 2.59223 R6 2.07466 0.00231 0.00000 -0.00286 -0.00280 2.07186 R7 2.07223 0.00013 0.00000 0.00132 0.00132 2.07355 R8 4.03933 0.00383 0.00000 -0.06486 -0.06462 3.97471 R9 3.75859 0.01372 0.00000 0.13054 0.13024 3.88883 R10 2.07004 0.00409 0.00000 0.00245 0.00245 2.07249 R11 2.07435 0.00016 0.00000 -0.00099 -0.00099 2.07337 R12 3.84823 0.00584 0.00000 0.11010 0.11005 3.95828 R13 3.75938 0.01564 0.00000 0.07299 0.07301 3.83239 R14 2.08383 0.00249 0.00000 -0.00269 -0.00269 2.08114 R15 2.07489 0.00256 0.00000 -0.00085 -0.00085 2.07404 R16 2.61987 0.00133 0.00000 0.00620 0.00614 2.62601 R17 2.07103 0.00205 0.00000 0.00144 0.00144 2.07246 R18 2.07950 0.00251 0.00000 0.00223 0.00223 2.08173 A1 2.05729 0.00067 0.00000 0.00090 0.00081 2.05810 A2 2.09170 0.00005 0.00000 0.00156 0.00149 2.09319 A3 2.13066 -0.00081 0.00000 -0.00297 -0.00283 2.12783 A4 2.05478 0.00056 0.00000 0.00189 0.00192 2.05670 A5 2.13288 -0.00044 0.00000 -0.00145 -0.00160 2.13129 A6 2.09252 -0.00019 0.00000 -0.00146 -0.00145 2.09107 A7 2.14418 0.00001 0.00000 -0.00503 -0.00725 2.13693 A8 2.12391 -0.00025 0.00000 -0.00751 -0.00795 2.11597 A9 1.77870 -0.00037 0.00000 0.00485 0.00480 1.78350 A10 2.00074 -0.00022 0.00000 0.00162 0.00210 2.00284 A11 1.17296 0.00492 0.00000 0.09086 0.09143 1.26439 A12 1.89065 -0.00159 0.00000 -0.02938 -0.02960 1.86105 A13 2.13386 -0.00036 0.00000 0.00210 0.00188 2.13574 A14 2.11559 -0.00007 0.00000 0.00502 0.00478 2.12037 A15 1.79811 0.00029 0.00000 -0.01940 -0.01920 1.77891 A16 2.00168 -0.00026 0.00000 0.00112 0.00103 2.00272 A17 1.25415 0.00482 0.00000 -0.01063 -0.01074 1.24341 A18 1.87087 -0.00230 0.00000 0.00083 0.00085 1.87172 A19 1.56216 0.00113 0.00000 -0.01791 -0.01771 1.54445 A20 1.76549 -0.00437 0.00000 -0.02727 -0.02706 1.73843 A21 1.95371 -0.00250 0.00000 -0.01262 -0.01277 1.94094 A22 1.96002 0.00015 0.00000 0.01429 0.01355 1.97357 A23 2.04040 0.00149 0.00000 0.01405 0.01363 2.05403 A24 2.08600 0.00219 0.00000 0.00986 0.00915 2.09515 A25 1.91132 0.00086 0.00000 0.00528 0.00488 1.91619 A26 1.82242 -0.00721 0.00000 -0.04919 -0.04925 1.77316 A27 1.49533 0.00030 0.00000 0.02803 0.02817 1.52350 A28 2.09587 0.00202 0.00000 0.00133 0.00095 2.09682 A29 2.05082 0.00152 0.00000 0.00336 0.00305 2.05387 A30 1.96986 0.00012 0.00000 0.00807 0.00848 1.97834 D1 0.00432 -0.00014 0.00000 -0.01100 -0.01092 -0.00660 D2 -3.05390 0.00096 0.00000 0.00329 0.00343 -3.05047 D3 3.05547 -0.00131 0.00000 -0.01743 -0.01733 3.03814 D4 -0.00275 -0.00021 0.00000 -0.00314 -0.00299 -0.00574 D5 -2.88527 0.00289 0.00000 -0.01948 -0.01945 -2.90473 D6 -0.02734 -0.00014 0.00000 0.01639 0.01644 -0.01090 D7 2.06119 -0.00297 0.00000 0.00446 0.00460 2.06579 D8 0.34850 0.00406 0.00000 -0.01288 -0.01287 0.33563 D9 -3.07675 0.00103 0.00000 0.02298 0.02302 -3.05373 D10 -0.98822 -0.00180 0.00000 0.01105 0.01118 -0.97703 D11 -0.28207 -0.00420 0.00000 -0.07257 -0.07257 -0.35464 D12 3.05054 -0.00115 0.00000 -0.00080 -0.00085 3.04970 D13 0.94700 0.00143 0.00000 0.03858 0.03874 0.98574 D14 2.94464 -0.00311 0.00000 -0.05812 -0.05810 2.88654 D15 -0.00592 -0.00006 0.00000 0.01364 0.01362 0.00770 D16 -2.10947 0.00252 0.00000 0.05302 0.05321 -2.05626 D17 -0.81120 -0.00154 0.00000 -0.03212 -0.03245 -0.84365 D18 -3.07674 0.00030 0.00000 -0.00386 -0.00460 -3.08135 D19 1.24272 0.00028 0.00000 -0.01791 -0.01813 1.22459 D20 1.29796 -0.00142 0.00000 -0.03981 -0.03886 1.25910 D21 -0.96758 0.00042 0.00000 -0.01155 -0.01101 -0.97859 D22 -2.93131 0.00040 0.00000 -0.02560 -0.02453 -2.95584 D23 -3.07060 -0.00015 0.00000 -0.01010 -0.01028 -3.08088 D24 0.94704 0.00169 0.00000 0.01816 0.01757 0.96461 D25 -1.01669 0.00167 0.00000 0.00412 0.00404 -1.01264 D26 -1.20360 -0.00054 0.00000 -0.01733 -0.01724 -1.22084 D27 3.11349 -0.00060 0.00000 -0.02619 -0.02607 3.08742 D28 0.87288 0.00108 0.00000 -0.01274 -0.01272 0.86016 D29 2.98434 -0.00046 0.00000 -0.02347 -0.02350 2.96083 D30 1.01824 -0.00053 0.00000 -0.03233 -0.03233 0.98591 D31 -1.22237 0.00115 0.00000 -0.01888 -0.01899 -1.24136 D32 1.04666 -0.00171 0.00000 -0.02229 -0.02222 1.02445 D33 -0.91943 -0.00177 0.00000 -0.03115 -0.03105 -0.95048 D34 3.12314 -0.00009 0.00000 -0.01770 -0.01770 3.10544 D35 -0.03299 0.00031 0.00000 0.02270 0.02285 -0.01014 D36 2.07361 -0.00736 0.00000 -0.03956 -0.03957 2.03404 D37 -1.69823 -0.00115 0.00000 -0.01518 -0.01509 -1.71332 D38 1.73302 0.00096 0.00000 0.00028 0.00020 1.73321 D39 -2.44357 -0.00671 0.00000 -0.06198 -0.06222 -2.50579 D40 0.06778 -0.00049 0.00000 -0.03760 -0.03774 0.03003 D41 -2.09053 0.00680 0.00000 0.06353 0.06381 -2.02672 D42 0.01607 -0.00087 0.00000 0.00127 0.00139 0.01746 D43 2.52741 0.00535 0.00000 0.02565 0.02587 2.55328 Item Value Threshold Converged? Maximum Force 0.015639 0.000450 NO RMS Force 0.003295 0.000300 NO Maximum Displacement 0.113648 0.001800 NO RMS Displacement 0.026962 0.001200 NO Predicted change in Energy=-6.248121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031808 0.691593 0.588788 2 1 0 0.051181 1.199388 1.563216 3 6 0 -0.024925 -0.713769 0.576363 4 1 0 0.069584 -1.236539 1.541919 5 6 0 -0.017658 -1.432664 -0.591896 6 1 0 -0.337992 -1.003399 -1.548542 7 1 0 0.073746 -2.526115 -0.586586 8 6 0 -0.024976 1.426908 -0.568781 9 1 0 -0.319371 1.001997 -1.536030 10 1 0 0.051707 2.521275 -0.552100 11 6 0 1.685923 0.699288 -1.533604 12 1 0 2.296381 1.201144 -0.766582 13 1 0 1.622273 1.265946 -2.471386 14 6 0 1.695863 -0.690058 -1.559557 15 1 0 1.656717 -1.223208 -2.517142 16 1 0 2.290837 -1.211915 -0.793269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101932 0.000000 3 C 1.405434 2.154029 0.000000 4 H 2.153237 2.436089 1.102052 0.000000 5 C 2.430366 3.402491 1.371747 2.144585 0.000000 6 H 2.744981 3.832331 2.167283 3.125927 1.096382 7 H 3.427286 4.301340 2.155640 2.488686 1.097278 8 C 1.371386 2.145455 2.427726 3.399697 2.859674 9 H 2.166540 3.127555 2.737290 3.825716 2.628687 10 H 2.157855 2.494383 3.427071 4.301907 3.954748 11 C 2.730422 3.537340 3.061975 3.977288 2.886905 12 H 2.741739 3.235566 3.295278 4.028660 3.510304 13 H 3.525696 4.330217 3.990152 4.977941 3.674827 14 C 3.083698 4.003336 2.742960 3.544373 2.103327 15 H 4.020495 5.009595 3.557699 4.358342 2.560073 16 H 3.305767 4.047649 2.736200 3.222991 2.327751 6 7 8 9 10 6 H 0.000000 7 H 1.847580 0.000000 8 C 2.638996 3.954295 0.000000 9 H 2.005522 3.674719 1.096717 0.000000 10 H 3.683489 5.047556 1.097178 1.847707 0.000000 11 C 2.644920 3.728161 2.094634 2.028014 2.636977 12 H 3.522981 4.343382 2.340683 2.733838 2.612913 13 H 3.137548 4.508895 2.521755 2.171299 2.779603 14 C 2.057880 2.636103 2.902494 2.631496 3.745782 15 H 2.228310 2.816098 3.694228 3.133535 4.523119 16 H 2.743111 2.585600 3.518064 3.502326 4.359883 11 12 13 14 15 11 C 0.000000 12 H 1.101291 0.000000 13 H 1.097537 1.834388 0.000000 14 C 1.389625 2.136839 2.159352 0.000000 15 H 2.159674 3.057960 2.489813 1.096700 0.000000 16 H 2.136988 2.413214 3.066407 1.101601 1.836838 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 -1.307636 -0.664513 -0.243208 2 1 0 -2.024706 -1.157408 -0.919315 3 6 0 -1.260795 0.740139 -0.244335 4 1 0 -1.939630 1.277185 -0.926453 5 6 0 -0.331386 1.439356 0.482979 6 1 0 0.200720 0.999707 1.334815 7 1 0 -0.252478 2.531067 0.405785 8 6 0 -0.420811 -1.418919 0.481439 9 1 0 0.155818 -1.005239 1.317594 10 1 0 -0.411148 -2.513988 0.414129 11 6 0 1.421848 -0.736046 -0.243669 12 1 0 1.197774 -1.235243 -1.199407 13 1 0 2.097472 -1.317022 0.397100 14 6 0 1.480753 0.652321 -0.238624 15 1 0 2.212889 1.170111 0.392740 16 1 0 1.271448 1.176799 -1.184478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4519354 3.8466199 2.3988267 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.3555375335 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=879586. SCF Done: E(RAM1) = 0.127220219849 A.U. after 18 cycles Convg = 0.1951D-08 -V/T = 1.0024 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 -0.002641872 -0.002388344 0.002749492 2 1 0.000458371 0.000238118 -0.000136725 3 6 -0.002369014 0.001866710 0.002962453 4 1 0.000488902 -0.000225415 -0.000124669 5 6 -0.000996243 -0.001107285 -0.004335352 6 1 -0.017326652 -0.002164975 -0.001384816 7 1 0.001946130 0.000029361 0.000717504 8 6 -0.000752986 0.000893249 -0.004089858 9 1 -0.019344782 0.002375128 -0.001357308 10 1 0.002101536 -0.000134445 0.000927652 11 6 0.030404077 -0.012047798 -0.001069833 12 1 -0.001421158 0.001884647 0.002230497 13 1 -0.008099254 0.001289959 -0.000652476 14 6 0.027733286 0.013152283 0.002761306 15 1 -0.009779562 -0.001798124 -0.000295222 16 1 -0.000400781 -0.001863069 0.001097356 ------------------------------------------------------------------- Cartesian Forces: Max 0.030404077 RMS 0.007877192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013455502 RMS 0.002863220 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 9 10 11 Eigenvalues --- -0.13841 0.00046 0.00270 0.00945 0.01014 Eigenvalues --- 0.01522 0.01855 0.01865 0.01977 0.02028 Eigenvalues --- 0.02406 0.02710 0.02912 0.03428 0.03947 Eigenvalues --- 0.04839 0.05122 0.05384 0.05685 0.05923 Eigenvalues --- 0.06755 0.07708 0.08748 0.11129 0.11880 Eigenvalues --- 0.12041 0.13194 0.14356 0.31870 0.33233 Eigenvalues --- 0.33627 0.35338 0.35475 0.36873 0.36949 Eigenvalues --- 0.38974 0.39258 0.42573 0.42867 0.47197 Eigenvalues --- 0.71780 0.738751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 A17 R16 A11 1 0.54251 0.52484 -0.19703 -0.19501 -0.18931 R2 D43 D8 D38 D39 1 0.16932 0.15230 -0.15191 -0.14721 -0.14631 RFO step: Lambda0=1.690421269D-04 Lambda=-1.78322972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02279797 RMS(Int)= 0.00055667 Iteration 2 RMS(Cart)= 0.00047781 RMS(Int)= 0.00021635 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00021635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08235 0.00002 0.00000 -0.00026 -0.00026 2.08209 R2 2.65588 -0.00174 0.00000 -0.00278 -0.00287 2.65302 R3 2.59154 0.00256 0.00000 0.00419 0.00410 2.59565 R4 2.08258 0.00004 0.00000 -0.00035 -0.00035 2.08223 R5 2.59223 0.00225 0.00000 0.00359 0.00358 2.59581 R6 2.07186 0.00273 0.00000 0.00189 0.00193 2.07379 R7 2.07355 0.00014 0.00000 0.00024 0.00024 2.07380 R8 3.97471 0.00450 0.00000 0.01727 0.01742 3.99213 R9 3.88883 0.01201 0.00000 0.13681 0.13667 4.02550 R10 2.07249 0.00266 0.00000 0.00021 0.00026 2.07276 R11 2.07337 0.00003 0.00000 0.00027 0.00027 2.07364 R12 3.95828 0.00521 0.00000 0.01239 0.01259 3.97088 R13 3.83239 0.01346 0.00000 0.15317 0.15296 3.98536 R14 2.08114 0.00162 0.00000 0.00025 0.00025 2.08139 R15 2.07404 0.00169 0.00000 0.00111 0.00111 2.07516 R16 2.62601 -0.00617 0.00000 -0.00955 -0.00946 2.61655 R17 2.07246 0.00148 0.00000 0.00177 0.00177 2.07423 R18 2.08173 0.00143 0.00000 -0.00025 -0.00025 2.08148 A1 2.05810 0.00059 0.00000 0.00311 0.00305 2.06116 A2 2.09319 0.00009 0.00000 -0.00054 -0.00059 2.09261 A3 2.12783 -0.00077 0.00000 -0.00400 -0.00404 2.12379 A4 2.05670 0.00067 0.00000 0.00360 0.00349 2.06020 A5 2.13129 -0.00099 0.00000 -0.00597 -0.00593 2.12535 A6 2.09107 0.00022 0.00000 0.00084 0.00075 2.09183 A7 2.13693 0.00002 0.00000 -0.00409 -0.00420 2.13273 A8 2.11597 -0.00024 0.00000 -0.00152 -0.00194 2.11403 A9 1.78350 -0.00058 0.00000 -0.01341 -0.01358 1.76992 A10 2.00284 -0.00018 0.00000 -0.00035 -0.00016 2.00268 A11 1.26439 0.00373 0.00000 0.06019 0.06035 1.32474 A12 1.86105 -0.00118 0.00000 -0.01795 -0.01801 1.84303 A13 2.13574 -0.00014 0.00000 -0.00452 -0.00504 2.13069 A14 2.12037 -0.00018 0.00000 -0.00343 -0.00387 2.11650 A15 1.77891 -0.00006 0.00000 -0.00918 -0.00938 1.76953 A16 2.00272 -0.00018 0.00000 0.00019 0.00049 2.00321 A17 1.24341 0.00416 0.00000 0.07029 0.07058 1.31399 A18 1.87172 -0.00169 0.00000 -0.02237 -0.02248 1.84924 A19 1.54445 0.00044 0.00000 0.00890 0.00902 1.55347 A20 1.73843 -0.00425 0.00000 -0.04622 -0.04634 1.69209 A21 1.94094 -0.00109 0.00000 -0.00735 -0.00737 1.93357 A22 1.97357 0.00027 0.00000 0.01003 0.00980 1.98337 A23 2.05403 0.00128 0.00000 0.01094 0.01079 2.06483 A24 2.09515 0.00139 0.00000 0.00705 0.00612 2.10126 A25 1.91619 0.00100 0.00000 0.00159 0.00152 1.91772 A26 1.77316 -0.00595 0.00000 -0.05611 -0.05617 1.71699 A27 1.52350 0.00026 0.00000 0.01358 0.01355 1.53705 A28 2.09682 0.00121 0.00000 0.00592 0.00503 2.10184 A29 2.05387 0.00131 0.00000 0.01080 0.01064 2.06451 A30 1.97834 0.00021 0.00000 0.00893 0.00882 1.98717 D1 -0.00660 -0.00007 0.00000 0.00064 0.00063 -0.00597 D2 -3.05047 0.00116 0.00000 0.01870 0.01877 -3.03170 D3 3.03814 -0.00125 0.00000 -0.01641 -0.01651 3.02163 D4 -0.00574 -0.00001 0.00000 0.00165 0.00163 -0.00410 D5 -2.90473 0.00254 0.00000 0.04038 0.04041 -2.86432 D6 -0.01090 0.00002 0.00000 0.00158 0.00160 -0.00930 D7 2.06579 -0.00234 0.00000 -0.03719 -0.03719 2.02861 D8 0.33563 0.00371 0.00000 0.05757 0.05766 0.39329 D9 -3.05373 0.00119 0.00000 0.01877 0.01885 -3.03488 D10 -0.97703 -0.00117 0.00000 -0.02000 -0.01994 -0.99697 D11 -0.35464 -0.00336 0.00000 -0.04824 -0.04832 -0.40297 D12 3.04970 -0.00143 0.00000 -0.02019 -0.02028 3.02942 D13 0.98574 0.00071 0.00000 0.01484 0.01473 1.00047 D14 2.88654 -0.00213 0.00000 -0.02997 -0.03000 2.85654 D15 0.00770 -0.00020 0.00000 -0.00192 -0.00196 0.00574 D16 -2.05626 0.00195 0.00000 0.03310 0.03305 -2.02321 D17 -0.84365 -0.00156 0.00000 -0.01886 -0.01876 -0.86242 D18 -3.08135 0.00013 0.00000 0.00797 0.00768 -3.07367 D19 1.22459 0.00008 0.00000 -0.00184 -0.00182 1.22276 D20 1.25910 -0.00117 0.00000 -0.01606 -0.01581 1.24329 D21 -0.97859 0.00053 0.00000 0.01077 0.01063 -0.96796 D22 -2.95584 0.00048 0.00000 0.00095 0.00113 -2.95472 D23 -3.08088 -0.00036 0.00000 -0.00057 -0.00062 -3.08150 D24 0.96461 0.00134 0.00000 0.02626 0.02583 0.99043 D25 -1.01264 0.00128 0.00000 0.01645 0.01632 -0.99632 D26 -1.22084 -0.00030 0.00000 -0.00205 -0.00197 -1.22281 D27 3.08742 -0.00046 0.00000 -0.01174 -0.01141 3.07601 D28 0.86016 0.00108 0.00000 0.01231 0.01223 0.87238 D29 2.96083 -0.00035 0.00000 -0.00295 -0.00324 2.95760 D30 0.98591 -0.00052 0.00000 -0.01264 -0.01268 0.97323 D31 -1.24136 0.00103 0.00000 0.01141 0.01096 -1.23040 D32 1.02445 -0.00141 0.00000 -0.02285 -0.02264 1.00181 D33 -0.95048 -0.00158 0.00000 -0.03255 -0.03208 -0.98256 D34 3.10544 -0.00003 0.00000 -0.00849 -0.00845 3.09700 D35 -0.01014 0.00027 0.00000 0.00416 0.00413 -0.00601 D36 2.03404 -0.00609 0.00000 -0.06626 -0.06647 1.96758 D37 -1.71332 -0.00120 0.00000 -0.01786 -0.01793 -1.73125 D38 1.73321 0.00077 0.00000 0.01599 0.01600 1.74921 D39 -2.50579 -0.00559 0.00000 -0.05443 -0.05460 -2.56039 D40 0.03003 -0.00069 0.00000 -0.00603 -0.00606 0.02397 D41 -2.02672 0.00594 0.00000 0.06784 0.06802 -1.95870 D42 0.01746 -0.00042 0.00000 -0.00258 -0.00257 0.01488 D43 2.55328 0.00447 0.00000 0.04582 0.04596 2.59925 Item Value Threshold Converged? Maximum Force 0.013456 0.000450 NO RMS Force 0.002863 0.000300 NO Maximum Displacement 0.106565 0.001800 NO RMS Displacement 0.022855 0.001200 NO Predicted change in Energy=-6.734362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031400 0.689055 0.579412 2 1 0 0.071835 1.200341 1.549916 3 6 0 -0.027237 -0.714810 0.567954 4 1 0 0.084899 -1.240333 1.529914 5 6 0 -0.022889 -1.428558 -0.605688 6 1 0 -0.386509 -1.003566 -1.549855 7 1 0 0.085492 -2.520599 -0.605082 8 6 0 -0.026537 1.420036 -0.583474 9 1 0 -0.375762 1.002251 -1.535625 10 1 0 0.070094 2.512996 -0.568753 11 6 0 1.711237 0.699135 -1.519366 12 1 0 2.313684 1.213594 -0.754171 13 1 0 1.605456 1.268280 -2.452514 14 6 0 1.719762 -0.685296 -1.540343 15 1 0 1.634920 -1.227371 -2.491007 16 1 0 2.310439 -1.215284 -0.776504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101794 0.000000 3 C 1.403917 2.154500 0.000000 4 H 2.153954 2.440792 1.101869 0.000000 5 C 2.426689 3.400988 1.373642 2.146589 0.000000 6 H 2.743145 3.830910 2.167388 3.124622 1.097401 7 H 3.423239 4.299953 2.156292 2.489435 1.097406 8 C 1.373558 2.146927 2.425562 3.399469 2.848683 9 H 2.165655 3.124124 2.737665 3.826084 2.626430 10 H 2.157625 2.492353 3.423493 4.300244 3.942824 11 C 2.727959 3.515586 3.062424 3.962906 2.892937 12 H 2.748273 3.214791 3.308575 4.025703 3.530240 13 H 3.493906 4.286731 3.965042 4.946207 3.651741 14 C 3.073886 3.977562 2.738211 3.522403 2.112547 15 H 3.984568 4.966496 3.518910 4.309355 2.518578 16 H 3.308962 4.032224 2.742768 3.205186 2.349274 6 7 8 9 10 6 H 0.000000 7 H 1.848451 0.000000 8 C 2.633879 3.942286 0.000000 9 H 2.005896 3.672756 1.096857 0.000000 10 H 3.679301 5.033750 1.097322 1.848237 0.000000 11 C 2.701973 3.720975 2.101297 2.108959 2.624330 12 H 3.583288 4.351008 2.355502 2.808640 2.599331 13 H 3.153411 4.480949 2.485908 2.199246 2.730423 14 C 2.130203 2.629428 2.897858 2.690550 3.727529 15 H 2.240989 2.762224 3.661678 3.150684 4.487102 16 H 2.813615 2.585270 3.527553 3.565025 4.354581 11 12 13 14 15 11 C 0.000000 12 H 1.101424 0.000000 13 H 1.098126 1.840910 0.000000 14 C 1.384617 2.139298 2.159070 0.000000 15 H 2.159013 3.071748 2.496122 1.097636 0.000000 16 H 2.139133 2.428983 3.078003 1.101470 1.842822 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 -1.285188 -0.691394 -0.253395 2 1 0 -1.965018 -1.204472 -0.952346 3 6 0 -1.272114 0.712462 -0.254410 4 1 0 -1.938492 1.236167 -0.958533 5 6 0 -0.367139 1.427917 0.491269 6 1 0 0.124630 1.005610 1.376768 7 1 0 -0.296943 2.519564 0.403633 8 6 0 -0.389801 -1.420675 0.490306 9 1 0 0.118286 -1.000251 1.366768 10 1 0 -0.340474 -2.513993 0.410679 11 6 0 1.442732 -0.704580 -0.247584 12 1 0 1.240290 -1.222303 -1.198433 13 1 0 2.091003 -1.271971 0.433367 14 6 0 1.465889 0.679842 -0.245781 15 1 0 2.142296 1.223614 0.426225 16 1 0 1.258148 1.206602 -1.190558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4386077 3.8440911 2.4127174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.3232228471 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=879586. SCF Done: E(RAM1) = 0.120584456035 A.U. after 13 cycles Convg = 0.6788D-08 -V/T = 1.0023 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 -0.002081029 -0.000823106 0.001854783 2 1 0.000415666 0.000143015 -0.000084142 3 6 -0.001786601 0.000575228 0.001633144 4 1 0.000356249 -0.000159724 -0.000096673 5 6 -0.000798993 -0.000388592 -0.003390572 6 1 -0.013232852 -0.002012423 -0.000665518 7 1 0.001575430 0.000037659 0.000674086 8 6 -0.000838900 0.000284780 -0.002826497 9 1 -0.014819683 0.002048721 -0.001078247 10 1 0.001701200 -0.000052938 0.000806437 11 6 0.023195110 -0.006691842 -0.000517945 12 1 -0.001211360 0.001321732 0.001418575 13 1 -0.006032887 0.000634102 -0.000328848 14 6 0.021457773 0.007481623 0.001772988 15 1 -0.007402755 -0.001028181 0.000169470 16 1 -0.000496369 -0.001370055 0.000658961 ------------------------------------------------------------------- Cartesian Forces: Max 0.023195110 RMS 0.005863592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010405283 RMS 0.002120776 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 10 11 12 Eigenvalues --- -0.13776 0.00034 0.00261 0.00943 0.01016 Eigenvalues --- 0.01538 0.01853 0.01961 0.02007 0.02022 Eigenvalues --- 0.02393 0.02692 0.02890 0.03410 0.03924 Eigenvalues --- 0.04831 0.05105 0.05359 0.05646 0.05865 Eigenvalues --- 0.06706 0.07657 0.08662 0.11006 0.11835 Eigenvalues --- 0.11989 0.13009 0.14307 0.31805 0.32881 Eigenvalues --- 0.33364 0.35332 0.35470 0.36819 0.36894 Eigenvalues --- 0.38971 0.39254 0.42567 0.42853 0.47223 Eigenvalues --- 0.71708 0.738291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 A17 R16 A11 1 0.54281 0.52349 -0.19621 -0.19609 -0.18714 R2 D43 D39 D8 D38 1 0.16910 0.15621 -0.15110 -0.14972 -0.14685 RFO step: Lambda0=1.153587071D-04 Lambda=-1.16298365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02280349 RMS(Int)= 0.00054174 Iteration 2 RMS(Cart)= 0.00047763 RMS(Int)= 0.00019889 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08209 0.00003 0.00000 -0.00020 -0.00020 2.08189 R2 2.65302 -0.00047 0.00000 -0.00250 -0.00257 2.65045 R3 2.59565 0.00161 0.00000 0.00402 0.00397 2.59962 R4 2.08223 0.00003 0.00000 -0.00011 -0.00011 2.08212 R5 2.59581 0.00130 0.00000 0.00358 0.00356 2.59937 R6 2.07379 0.00165 0.00000 0.00111 0.00118 2.07497 R7 2.07380 0.00012 0.00000 0.00047 0.00047 2.07426 R8 3.99213 0.00341 0.00000 0.01116 0.01138 4.00351 R9 4.02550 0.00926 0.00000 0.13868 0.13845 4.16395 R10 2.07276 0.00210 0.00000 0.00166 0.00173 2.07449 R11 2.07364 0.00011 0.00000 0.00056 0.00056 2.07420 R12 3.97088 0.00410 0.00000 0.01613 0.01636 3.98723 R13 3.98536 0.01041 0.00000 0.15162 0.15139 4.13674 R14 2.08139 0.00094 0.00000 -0.00061 -0.00061 2.08078 R15 2.07516 0.00119 0.00000 0.00106 0.00106 2.07622 R16 2.61655 -0.00268 0.00000 -0.00170 -0.00163 2.61492 R17 2.07423 0.00093 0.00000 0.00125 0.00125 2.07548 R18 2.08148 0.00085 0.00000 -0.00074 -0.00074 2.08074 A1 2.06116 0.00035 0.00000 0.00213 0.00205 2.06320 A2 2.09261 0.00007 0.00000 -0.00049 -0.00057 2.09204 A3 2.12379 -0.00051 0.00000 -0.00353 -0.00353 2.12027 A4 2.06020 0.00034 0.00000 0.00225 0.00215 2.06235 A5 2.12535 -0.00046 0.00000 -0.00333 -0.00329 2.12206 A6 2.09183 0.00003 0.00000 -0.00071 -0.00079 2.09103 A7 2.13273 -0.00007 0.00000 -0.00434 -0.00455 2.12818 A8 2.11403 -0.00017 0.00000 -0.00339 -0.00383 2.11019 A9 1.76992 -0.00045 0.00000 -0.01305 -0.01327 1.75665 A10 2.00268 -0.00011 0.00000 0.00041 0.00060 2.00328 A11 1.32474 0.00293 0.00000 0.06453 0.06479 1.38954 A12 1.84303 -0.00098 0.00000 -0.01996 -0.02008 1.82296 A13 2.13069 -0.00016 0.00000 -0.00368 -0.00404 2.12666 A14 2.11650 -0.00014 0.00000 -0.00413 -0.00459 2.11191 A15 1.76953 -0.00014 0.00000 -0.01128 -0.01151 1.75802 A16 2.00321 -0.00012 0.00000 -0.00020 0.00007 2.00328 A17 1.31399 0.00315 0.00000 0.06871 0.06899 1.38297 A18 1.84924 -0.00130 0.00000 -0.02252 -0.02266 1.82658 A19 1.55347 0.00035 0.00000 0.01028 0.01034 1.56381 A20 1.69209 -0.00305 0.00000 -0.04317 -0.04335 1.64874 A21 1.93357 -0.00083 0.00000 -0.00696 -0.00697 1.92660 A22 1.98337 0.00022 0.00000 0.01060 0.01047 1.99384 A23 2.06483 0.00089 0.00000 0.00961 0.00952 2.07435 A24 2.10126 0.00082 0.00000 0.00279 0.00198 2.10324 A25 1.91772 0.00056 0.00000 0.00121 0.00117 1.91888 A26 1.71699 -0.00431 0.00000 -0.05433 -0.05447 1.66252 A27 1.53705 0.00019 0.00000 0.01396 0.01392 1.55097 A28 2.10184 0.00082 0.00000 0.00272 0.00192 2.10377 A29 2.06451 0.00093 0.00000 0.01000 0.00985 2.07435 A30 1.98717 0.00014 0.00000 0.00965 0.00958 1.99675 D1 -0.00597 -0.00002 0.00000 0.00204 0.00204 -0.00393 D2 -3.03170 0.00091 0.00000 0.01983 0.01989 -3.01181 D3 3.02163 -0.00094 0.00000 -0.01694 -0.01701 3.00462 D4 -0.00410 -0.00001 0.00000 0.00085 0.00085 -0.00326 D5 -2.86432 0.00184 0.00000 0.03739 0.03746 -2.82686 D6 -0.00930 0.00006 0.00000 0.00312 0.00313 -0.00616 D7 2.02861 -0.00179 0.00000 -0.03683 -0.03684 1.99177 D8 0.39329 0.00276 0.00000 0.05654 0.05665 0.44993 D9 -3.03488 0.00098 0.00000 0.02228 0.02232 -3.01255 D10 -0.99697 -0.00087 0.00000 -0.01768 -0.01765 -1.01462 D11 -0.40297 -0.00257 0.00000 -0.05274 -0.05284 -0.45580 D12 3.02942 -0.00108 0.00000 -0.02195 -0.02200 3.00742 D13 1.00047 0.00062 0.00000 0.01546 0.01541 1.01589 D14 2.85654 -0.00166 0.00000 -0.03483 -0.03489 2.82165 D15 0.00574 -0.00016 0.00000 -0.00403 -0.00405 0.00169 D16 -2.02321 0.00154 0.00000 0.03337 0.03337 -1.98984 D17 -0.86242 -0.00101 0.00000 -0.01512 -0.01504 -0.87746 D18 -3.07367 0.00021 0.00000 0.01164 0.01138 -3.06229 D19 1.22276 0.00016 0.00000 0.00137 0.00139 1.22415 D20 1.24329 -0.00075 0.00000 -0.01183 -0.01157 1.23171 D21 -0.96796 0.00047 0.00000 0.01493 0.01485 -0.95311 D22 -2.95472 0.00042 0.00000 0.00466 0.00485 -2.94986 D23 -3.08150 -0.00013 0.00000 0.00457 0.00450 -3.07700 D24 0.99043 0.00109 0.00000 0.03134 0.03093 1.02136 D25 -0.99632 0.00105 0.00000 0.02107 0.02093 -0.97539 D26 -1.22281 -0.00026 0.00000 -0.00100 -0.00097 -1.22378 D27 3.07601 -0.00042 0.00000 -0.01148 -0.01122 3.06479 D28 0.87238 0.00070 0.00000 0.01247 0.01238 0.88476 D29 2.95760 -0.00037 0.00000 -0.00472 -0.00495 2.95265 D30 0.97323 -0.00053 0.00000 -0.01520 -0.01520 0.95803 D31 -1.23040 0.00059 0.00000 0.00875 0.00840 -1.22200 D32 1.00181 -0.00110 0.00000 -0.02216 -0.02196 0.97984 D33 -0.98256 -0.00126 0.00000 -0.03265 -0.03222 -1.01478 D34 3.09700 -0.00014 0.00000 -0.00869 -0.00862 3.08838 D35 -0.00601 0.00018 0.00000 0.00188 0.00188 -0.00413 D36 1.96758 -0.00456 0.00000 -0.06746 -0.06758 1.90000 D37 -1.73125 -0.00081 0.00000 -0.02039 -0.02042 -1.75167 D38 1.74921 0.00054 0.00000 0.01495 0.01497 1.76418 D39 -2.56039 -0.00420 0.00000 -0.05439 -0.05449 -2.61488 D40 0.02397 -0.00045 0.00000 -0.00732 -0.00734 0.01663 D41 -1.95870 0.00436 0.00000 0.06281 0.06292 -1.89578 D42 0.01488 -0.00039 0.00000 -0.00653 -0.00654 0.00835 D43 2.59925 0.00337 0.00000 0.04054 0.04062 2.63986 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.104817 0.001800 NO RMS Displacement 0.022890 0.001200 NO Predicted change in Energy=-4.795456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032600 0.687682 0.569097 2 1 0 0.091189 1.200756 1.536126 3 6 0 -0.028722 -0.714822 0.557339 4 1 0 0.101799 -1.242562 1.515692 5 6 0 -0.026231 -1.425425 -0.620417 6 1 0 -0.437139 -1.010215 -1.550157 7 1 0 0.102768 -2.515472 -0.620903 8 6 0 -0.030264 1.415922 -0.597993 9 1 0 -0.431229 1.009082 -1.535444 10 1 0 0.087766 2.507077 -0.583308 11 6 0 1.735699 0.700103 -1.504021 12 1 0 2.330869 1.224428 -0.740296 13 1 0 1.591961 1.269019 -2.432886 14 6 0 1.741791 -0.683527 -1.521533 15 1 0 1.610872 -1.230249 -2.465042 16 1 0 2.328955 -1.221925 -0.761441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101687 0.000000 3 C 1.402558 2.154493 0.000000 4 H 2.154054 2.443426 1.101811 0.000000 5 C 2.424913 3.400190 1.375526 2.147741 0.000000 6 H 2.745495 3.833101 2.166933 3.121517 1.098026 7 H 3.419739 4.296889 2.155895 2.487034 1.097653 8 C 1.375659 2.148374 2.423811 3.398918 2.841438 9 H 2.165940 3.121570 2.741093 3.829288 2.632132 10 H 2.157017 2.489676 3.419836 4.297184 3.934329 11 C 2.724859 3.492501 3.060131 3.944901 2.898797 12 H 2.754740 3.193560 3.318466 4.017994 3.548522 13 H 3.462521 4.243823 3.937471 4.911200 3.628169 14 C 3.065846 3.952757 2.730825 3.496688 2.118566 15 H 3.947843 4.922252 3.476884 4.257194 2.474033 16 H 3.315702 4.019428 2.748632 3.185277 2.368164 6 7 8 9 10 6 H 0.000000 7 H 1.849543 0.000000 8 C 2.637860 3.933710 0.000000 9 H 2.019359 3.680220 1.097773 0.000000 10 H 3.685331 5.022712 1.097619 1.849299 0.000000 11 C 2.765599 3.712988 2.109954 2.189071 2.613149 12 H 3.648475 4.354944 2.373155 2.882328 2.588695 13 H 3.176691 4.452341 2.453574 2.228513 2.686323 14 C 2.203470 2.617928 2.898412 2.754476 3.714300 15 H 2.253836 2.706847 3.630622 3.170006 4.452907 16 H 2.884124 2.578550 3.542720 3.632505 4.354322 11 12 13 14 15 11 C 0.000000 12 H 1.101100 0.000000 13 H 1.098687 1.847385 0.000000 14 C 1.383755 2.144210 2.159965 0.000000 15 H 2.159955 3.085221 2.499546 1.098296 0.000000 16 H 2.144195 2.446446 3.088962 1.101078 1.848775 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 -1.270678 -0.703277 -0.263905 2 1 0 -1.917923 -1.225271 -0.986615 3 6 0 -1.272088 0.699280 -0.264923 4 1 0 -1.917901 1.218150 -0.991343 5 6 0 -0.384582 1.421183 0.498793 6 1 0 0.055557 1.013757 1.418545 7 1 0 -0.310024 2.511550 0.396890 8 6 0 -0.378173 -1.420248 0.498871 9 1 0 0.066765 -1.005563 1.412748 10 1 0 -0.302285 -2.511151 0.404326 11 6 0 1.454121 -0.690682 -0.251020 12 1 0 1.268616 -1.220618 -1.198214 13 1 0 2.069343 -1.251047 0.466341 14 6 0 1.458689 0.693065 -0.249886 15 1 0 2.083151 1.248459 0.462743 16 1 0 1.260977 1.225810 -1.193000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4173713 3.8444846 2.4250850 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2706143539 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=879586. SCF Done: E(RAM1) = 0.115812450073 A.U. after 13 cycles Convg = 0.4155D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001430590 0.000057000 0.000787733 2 1 0.000290560 0.000091360 -0.000036435 3 6 -0.001307009 -0.000219931 0.000894240 4 1 0.000266551 -0.000079444 -0.000042065 5 6 -0.000759040 0.000102019 -0.002041369 6 1 -0.009159904 -0.001573627 -0.000410427 7 1 0.001133935 0.000020910 0.000532232 8 6 -0.000879701 -0.000127738 -0.001652538 9 1 -0.010156578 0.001624632 -0.000584783 10 1 0.001238620 -0.000039784 0.000645753 11 6 0.016063553 -0.005713992 -0.000336097 12 1 -0.000976369 0.000805841 0.000755753 13 1 -0.004000003 0.000143575 -0.000080574 14 6 0.014942447 0.006130370 0.001053917 15 1 -0.004836102 -0.000395400 0.000266800 16 1 -0.000430369 -0.000825791 0.000247859 ------------------------------------------------------------------- Cartesian Forces: Max 0.016063553 RMS 0.004096231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007227988 RMS 0.001471274 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 Eigenvalues --- -0.13700 0.00032 0.00258 0.00954 0.01015 Eigenvalues --- 0.01549 0.01844 0.01944 0.01982 0.02026 Eigenvalues --- 0.02390 0.02669 0.02869 0.03390 0.03893 Eigenvalues --- 0.04819 0.05086 0.05329 0.05604 0.05815 Eigenvalues --- 0.06653 0.07602 0.08571 0.10860 0.11780 Eigenvalues --- 0.11938 0.12815 0.14257 0.31697 0.32463 Eigenvalues --- 0.33071 0.35324 0.35465 0.36768 0.36839 Eigenvalues --- 0.38967 0.39249 0.42560 0.42839 0.47217 Eigenvalues --- 0.71629 0.737721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 R16 A17 A11 1 0.54280 0.52349 -0.19548 -0.19194 -0.18326 R2 D43 D39 D38 D8 1 0.16892 0.16160 -0.15787 -0.14573 -0.14461 RFO step: Lambda0=1.110869071D-04 Lambda=-6.44768249D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.02331572 RMS(Int)= 0.00055983 Iteration 2 RMS(Cart)= 0.00050482 RMS(Int)= 0.00019114 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00019114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08189 0.00004 0.00000 -0.00003 -0.00003 2.08185 R2 2.65045 -0.00001 0.00000 -0.00300 -0.00304 2.64741 R3 2.59962 0.00058 0.00000 0.00406 0.00404 2.60366 R4 2.08212 0.00003 0.00000 -0.00015 -0.00015 2.08197 R5 2.59937 0.00054 0.00000 0.00443 0.00440 2.60377 R6 2.07497 0.00107 0.00000 0.00064 0.00078 2.07575 R7 2.07426 0.00011 0.00000 0.00081 0.00081 2.07508 R8 4.00351 0.00266 0.00000 0.00169 0.00202 4.00553 R9 4.16395 0.00650 0.00000 0.14196 0.14160 4.30555 R10 2.07449 0.00128 0.00000 0.00159 0.00170 2.07619 R11 2.07420 0.00010 0.00000 0.00072 0.00072 2.07492 R12 3.98723 0.00309 0.00000 0.01408 0.01436 4.00160 R13 4.13674 0.00723 0.00000 0.14808 0.14778 4.28453 R14 2.08078 0.00038 0.00000 -0.00075 -0.00075 2.08002 R15 2.07622 0.00067 0.00000 0.00123 0.00123 2.07745 R16 2.61492 -0.00315 0.00000 -0.00592 -0.00588 2.60904 R17 2.07548 0.00054 0.00000 0.00159 0.00159 2.07706 R18 2.08074 0.00035 0.00000 -0.00071 -0.00071 2.08002 A1 2.06320 0.00021 0.00000 0.00162 0.00150 2.06471 A2 2.09204 0.00007 0.00000 -0.00090 -0.00101 2.09103 A3 2.12027 -0.00035 0.00000 -0.00306 -0.00302 2.11725 A4 2.06235 0.00023 0.00000 0.00186 0.00174 2.06409 A5 2.12206 -0.00041 0.00000 -0.00361 -0.00358 2.11849 A6 2.09103 0.00010 0.00000 -0.00065 -0.00076 2.09027 A7 2.12818 -0.00003 0.00000 -0.00454 -0.00493 2.12325 A8 2.11019 -0.00018 0.00000 -0.00580 -0.00628 2.10391 A9 1.75665 -0.00028 0.00000 -0.01221 -0.01249 1.74416 A10 2.00328 -0.00005 0.00000 0.00035 0.00051 2.00379 A11 1.38954 0.00195 0.00000 0.07149 0.07188 1.46142 A12 1.82296 -0.00068 0.00000 -0.02174 -0.02191 1.80105 A13 2.12666 -0.00010 0.00000 -0.00371 -0.00403 2.12262 A14 2.11191 -0.00016 0.00000 -0.00552 -0.00599 2.10592 A15 1.75802 -0.00014 0.00000 -0.01201 -0.01227 1.74575 A16 2.00328 -0.00004 0.00000 0.00017 0.00038 2.00366 A17 1.38297 0.00210 0.00000 0.06888 0.06921 1.45219 A18 1.82658 -0.00084 0.00000 -0.02222 -0.02238 1.80420 A19 1.56381 0.00013 0.00000 0.00943 0.00944 1.57325 A20 1.64874 -0.00203 0.00000 -0.04038 -0.04052 1.60822 A21 1.92660 -0.00034 0.00000 -0.00453 -0.00452 1.92208 A22 1.99384 0.00019 0.00000 0.00796 0.00785 2.00169 A23 2.07435 0.00061 0.00000 0.00926 0.00919 2.08354 A24 2.10324 0.00032 0.00000 0.00116 0.00054 2.10379 A25 1.91888 0.00036 0.00000 0.00111 0.00105 1.91993 A26 1.66252 -0.00273 0.00000 -0.04983 -0.05000 1.61252 A27 1.55097 0.00011 0.00000 0.01682 0.01675 1.56772 A28 2.10377 0.00034 0.00000 -0.00021 -0.00082 2.10295 A29 2.07435 0.00063 0.00000 0.00921 0.00908 2.08343 A30 1.99675 0.00012 0.00000 0.00756 0.00761 2.00436 D1 -0.00393 0.00000 0.00000 0.00047 0.00046 -0.00346 D2 -3.01181 0.00070 0.00000 0.02117 0.02122 -2.99059 D3 3.00462 -0.00069 0.00000 -0.01977 -0.01982 2.98480 D4 -0.00326 0.00002 0.00000 0.00093 0.00093 -0.00233 D5 -2.82686 0.00123 0.00000 0.03973 0.03982 -2.78704 D6 -0.00616 0.00009 0.00000 0.00557 0.00556 -0.00060 D7 1.99177 -0.00116 0.00000 -0.03409 -0.03412 1.95765 D8 0.44993 0.00192 0.00000 0.06011 0.06022 0.51016 D9 -3.01255 0.00078 0.00000 0.02596 0.02597 -2.98659 D10 -1.01462 -0.00046 0.00000 -0.01371 -0.01372 -1.02834 D11 -0.45580 -0.00181 0.00000 -0.06154 -0.06167 -0.51747 D12 3.00742 -0.00081 0.00000 -0.02396 -0.02397 2.98345 D13 1.01589 0.00033 0.00000 0.01519 0.01521 1.03109 D14 2.82165 -0.00110 0.00000 -0.04068 -0.04079 2.78086 D15 0.00169 -0.00011 0.00000 -0.00310 -0.00309 -0.00140 D16 -1.98984 0.00104 0.00000 0.03604 0.03608 -1.95376 D17 -0.87746 -0.00068 0.00000 -0.01665 -0.01662 -0.89408 D18 -3.06229 0.00019 0.00000 0.00853 0.00828 -3.05400 D19 1.22415 0.00011 0.00000 0.00039 0.00041 1.22456 D20 1.23171 -0.00047 0.00000 -0.01222 -0.01196 1.21975 D21 -0.95311 0.00040 0.00000 0.01296 0.01294 -0.94017 D22 -2.94986 0.00032 0.00000 0.00481 0.00507 -2.94480 D23 -3.07700 -0.00007 0.00000 0.00451 0.00441 -3.07258 D24 1.02136 0.00080 0.00000 0.02969 0.02932 1.05068 D25 -0.97539 0.00072 0.00000 0.02155 0.02144 -0.95394 D26 -1.22378 -0.00016 0.00000 -0.00465 -0.00462 -1.22840 D27 3.06479 -0.00031 0.00000 -0.01230 -0.01211 3.05267 D28 0.88476 0.00049 0.00000 0.00850 0.00844 0.89320 D29 2.95265 -0.00030 0.00000 -0.00956 -0.00975 2.94290 D30 0.95803 -0.00045 0.00000 -0.01721 -0.01724 0.94078 D31 -1.22200 0.00035 0.00000 0.00359 0.00331 -1.21869 D32 0.97984 -0.00076 0.00000 -0.02587 -0.02568 0.95416 D33 -1.01478 -0.00091 0.00000 -0.03352 -0.03318 -1.04796 D34 3.08838 -0.00011 0.00000 -0.01272 -0.01262 3.07576 D35 -0.00413 0.00011 0.00000 0.00468 0.00469 0.00056 D36 1.90000 -0.00297 0.00000 -0.05947 -0.05952 1.84047 D37 -1.75167 -0.00054 0.00000 -0.02105 -0.02108 -1.77275 D38 1.76418 0.00035 0.00000 0.01804 0.01806 1.78224 D39 -2.61488 -0.00273 0.00000 -0.04611 -0.04615 -2.66104 D40 0.01663 -0.00030 0.00000 -0.00769 -0.00771 0.00892 D41 -1.89578 0.00283 0.00000 0.05990 0.05997 -1.83581 D42 0.00835 -0.00025 0.00000 -0.00426 -0.00425 0.00410 D43 2.63986 0.00218 0.00000 0.03416 0.03419 2.67406 Item Value Threshold Converged? Maximum Force 0.007228 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.105423 0.001800 NO RMS Displacement 0.023413 0.001200 NO Predicted change in Energy=-2.956155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034630 0.686423 0.558168 2 1 0 0.109442 1.200334 1.521919 3 6 0 -0.030386 -0.714460 0.545347 4 1 0 0.120228 -1.244459 1.499409 5 6 0 -0.027894 -1.421132 -0.637485 6 1 0 -0.491386 -1.020581 -1.549243 7 1 0 0.124332 -2.508613 -0.637538 8 6 0 -0.033741 1.413160 -0.612377 9 1 0 -0.487017 1.021947 -1.533561 10 1 0 0.108763 2.501744 -0.595481 11 6 0 1.756601 0.698393 -1.488627 12 1 0 2.345613 1.233482 -0.728174 13 1 0 1.578532 1.264775 -2.413853 14 6 0 1.761230 -0.682187 -1.501113 15 1 0 1.590663 -1.232006 -2.437438 16 1 0 2.347134 -1.226949 -0.745141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101669 0.000000 3 C 1.400948 2.153991 0.000000 4 H 2.153653 2.444920 1.101733 0.000000 5 C 2.423102 3.399113 1.377855 2.149295 0.000000 6 H 2.750214 3.837381 2.166458 3.117446 1.098439 7 H 3.415148 4.291825 2.154562 2.482870 1.098083 8 C 1.377797 2.149655 2.422211 3.397983 2.834409 9 H 2.166232 3.118259 2.746903 3.834611 2.642419 10 H 2.155657 2.485367 3.415380 4.292171 3.925480 11 C 2.719931 3.468207 3.053936 3.921829 2.898491 12 H 2.760346 3.172456 3.325915 4.006826 3.562125 13 H 3.430699 4.201509 3.906770 4.872014 3.598636 14 C 3.055953 3.925685 2.720097 3.465857 2.119636 15 H 3.910959 4.877171 3.434044 4.202510 2.428029 16 H 3.321507 4.004813 2.753290 3.161870 2.385383 6 7 8 9 10 6 H 0.000000 7 H 1.850555 0.000000 8 C 2.647688 3.925038 0.000000 9 H 2.042593 3.693434 1.098675 0.000000 10 H 3.698191 5.010557 1.098002 1.850607 0.000000 11 C 2.830547 3.697775 2.117553 2.267273 2.600992 12 H 3.715309 4.352652 2.388937 2.952488 2.574800 13 H 3.202337 4.416837 2.422139 2.258400 2.645145 14 C 2.278399 2.600198 2.898663 2.821300 3.699761 15 H 2.273437 2.649432 3.600894 3.195942 4.419244 16 H 2.957425 2.568091 3.557579 3.702911 4.351535 11 12 13 14 15 11 C 0.000000 12 H 1.100701 0.000000 13 H 1.099337 1.852270 0.000000 14 C 1.380644 2.146794 2.158039 0.000000 15 H 2.157363 3.093568 2.496921 1.099135 0.000000 16 H 2.146728 2.460491 3.095810 1.100702 1.853684 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 -1.264074 -0.700258 -0.274760 2 1 0 -1.884158 -1.222059 -1.021014 3 6 0 -1.262634 0.700690 -0.275076 4 1 0 -1.879297 1.222854 -1.024001 5 6 0 -0.382973 1.417434 0.506562 6 1 0 -0.006929 1.023670 1.460559 7 1 0 -0.290238 2.505204 0.388483 8 6 0 -0.383444 -1.416975 0.505709 9 1 0 0.000239 -1.018903 1.455135 10 1 0 -0.292811 -2.505351 0.392431 11 6 0 1.455746 -0.690860 -0.252031 12 1 0 1.283488 -1.231136 -1.195415 13 1 0 2.032902 -1.249712 0.498380 14 6 0 1.457350 0.689783 -0.252774 15 1 0 2.039053 1.247200 0.494893 16 1 0 1.277926 1.229349 -1.195228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996031 3.8513778 2.4402712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2617918707 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=879586. SCF Done: E(RAM1) = 0.112875401162 A.U. after 12 cycles Convg = 0.8283D-08 -V/T = 1.0021 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 -0.000784049 0.000616197 0.000068682 2 1 0.000139901 0.000051596 0.000003974 3 6 -0.000701042 -0.000650712 0.000197363 4 1 0.000116239 -0.000049476 0.000015750 5 6 -0.001010558 -0.000040635 -0.000039115 6 1 -0.005110691 -0.000857884 -0.000537820 7 1 0.000650655 -0.000031430 0.000296175 8 6 -0.001059165 -0.000121038 -0.000230362 9 1 -0.005692245 0.001036580 -0.000361574 10 1 0.000722980 -0.000006068 0.000406487 11 6 0.009463320 -0.001472517 -0.000310849 12 1 -0.000667476 0.000470717 0.000322557 13 1 -0.002085308 -0.000110884 -0.000070125 14 6 0.008741636 0.001756009 0.000132573 15 1 -0.002381270 -0.000099259 0.000099566 16 1 -0.000342928 -0.000491197 0.000006718 ------------------------------------------------------------------- Cartesian Forces: Max 0.009463320 RMS 0.002276142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004215621 RMS 0.000819574 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 12 13 14 Eigenvalues --- -0.13629 0.00034 0.00255 0.00959 0.01014 Eigenvalues --- 0.01549 0.01835 0.01912 0.01959 0.02010 Eigenvalues --- 0.02370 0.02642 0.02846 0.03365 0.03866 Eigenvalues --- 0.04807 0.05063 0.05294 0.05561 0.05777 Eigenvalues --- 0.06596 0.07557 0.08490 0.10685 0.11715 Eigenvalues --- 0.11880 0.12616 0.14204 0.31540 0.31971 Eigenvalues --- 0.32759 0.35318 0.35460 0.36718 0.36789 Eigenvalues --- 0.38964 0.39244 0.42551 0.42823 0.47217 Eigenvalues --- 0.71542 0.737131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 R16 A17 A11 1 0.54232 0.52170 -0.19619 -0.18866 -0.17964 R2 D43 D39 D38 A19 1 0.16872 0.16573 -0.16330 -0.14448 -0.14103 RFO step: Lambda0=7.011880687D-05 Lambda=-2.34589473D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.02420097 RMS(Int)= 0.00073439 Iteration 2 RMS(Cart)= 0.00062411 RMS(Int)= 0.00031290 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00031290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08185 0.00005 0.00000 0.00000 0.00000 2.08185 R2 2.64741 0.00053 0.00000 -0.00352 -0.00349 2.64392 R3 2.60366 0.00002 0.00000 0.00603 0.00596 2.60961 R4 2.08197 0.00005 0.00000 0.00041 0.00041 2.08239 R5 2.60377 0.00006 0.00000 0.00163 0.00174 2.60551 R6 2.07575 0.00084 0.00000 0.00326 0.00326 2.07901 R7 2.07508 0.00012 0.00000 0.00030 0.00030 2.07538 R8 4.00553 0.00213 0.00000 0.05133 0.05132 4.05686 R9 4.30555 0.00380 0.00000 0.10934 0.10935 4.41490 R10 2.07619 0.00071 0.00000 0.00140 0.00177 2.07796 R11 2.07492 0.00009 0.00000 0.00169 0.00169 2.07662 R12 4.00160 0.00225 0.00000 -0.03687 -0.03617 3.96543 R13 4.28453 0.00422 0.00000 0.15526 0.15445 4.43897 R14 2.08002 0.00009 0.00000 -0.00070 -0.00070 2.07932 R15 2.07745 0.00034 0.00000 0.00140 0.00140 2.07884 R16 2.60904 -0.00006 0.00000 0.01129 0.01125 2.62029 R17 2.07706 0.00033 0.00000 0.00052 0.00052 2.07759 R18 2.08002 0.00007 0.00000 -0.00312 -0.00312 2.07690 A1 2.06471 0.00004 0.00000 0.00162 0.00156 2.06627 A2 2.09103 -0.00001 0.00000 -0.00174 -0.00179 2.08923 A3 2.11725 -0.00008 0.00000 -0.00269 -0.00277 2.11448 A4 2.06409 0.00008 0.00000 0.00116 0.00105 2.06514 A5 2.11849 -0.00016 0.00000 -0.00204 -0.00189 2.11660 A6 2.09027 0.00003 0.00000 -0.00098 -0.00109 2.08917 A7 2.12325 -0.00004 0.00000 0.00010 0.00026 2.12351 A8 2.10391 -0.00007 0.00000 -0.00170 -0.00196 2.10195 A9 1.74416 0.00007 0.00000 -0.01513 -0.01517 1.72899 A10 2.00379 -0.00002 0.00000 0.00071 0.00080 2.00459 A11 1.46142 0.00084 0.00000 0.03284 0.03289 1.49430 A12 1.80105 -0.00049 0.00000 -0.01252 -0.01263 1.78841 A13 2.12262 -0.00008 0.00000 -0.00979 -0.01155 2.11107 A14 2.10592 -0.00009 0.00000 -0.01092 -0.01152 2.09440 A15 1.74575 0.00008 0.00000 -0.00267 -0.00309 1.74266 A16 2.00366 -0.00001 0.00000 0.00196 0.00226 2.00592 A17 1.45219 0.00103 0.00000 0.09715 0.09809 1.55028 A18 1.80420 -0.00055 0.00000 -0.03430 -0.03454 1.76965 A19 1.57325 0.00001 0.00000 0.02609 0.02615 1.59940 A20 1.60822 -0.00093 0.00000 -0.03420 -0.03456 1.57366 A21 1.92208 -0.00028 0.00000 -0.00331 -0.00348 1.91860 A22 2.00169 0.00012 0.00000 0.01120 0.01148 2.01317 A23 2.08354 0.00036 0.00000 0.00493 0.00482 2.08835 A24 2.10379 0.00007 0.00000 -0.00963 -0.00992 2.09387 A25 1.91993 -0.00009 0.00000 -0.00367 -0.00374 1.91620 A26 1.61252 -0.00116 0.00000 -0.03314 -0.03321 1.57931 A27 1.56772 0.00007 0.00000 0.00142 0.00137 1.56909 A28 2.10295 0.00014 0.00000 -0.00513 -0.00561 2.09734 A29 2.08343 0.00036 0.00000 0.01107 0.01102 2.09445 A30 2.00436 0.00003 0.00000 0.01080 0.01058 2.01494 D1 -0.00346 0.00003 0.00000 0.00996 0.00996 0.00650 D2 -2.99059 0.00035 0.00000 0.02374 0.02375 -2.96685 D3 2.98480 -0.00028 0.00000 -0.01111 -0.01109 2.97371 D4 -0.00233 0.00004 0.00000 0.00267 0.00269 0.00036 D5 -2.78704 0.00066 0.00000 0.06172 0.06188 -2.72516 D6 -0.00060 0.00006 0.00000 -0.00103 -0.00103 -0.00163 D7 1.95765 -0.00060 0.00000 -0.05021 -0.05034 1.90731 D8 0.51016 0.00097 0.00000 0.08282 0.08292 0.59308 D9 -2.98659 0.00037 0.00000 0.02007 0.02001 -2.96658 D10 -1.02834 -0.00029 0.00000 -0.02911 -0.02930 -1.05764 D11 -0.51747 -0.00083 0.00000 -0.03246 -0.03245 -0.54993 D12 2.98345 -0.00038 0.00000 -0.02965 -0.02963 2.95382 D13 1.03109 0.00021 0.00000 -0.00277 -0.00274 1.02835 D14 2.78086 -0.00051 0.00000 -0.01866 -0.01867 2.76219 D15 -0.00140 -0.00006 0.00000 -0.01585 -0.01584 -0.01725 D16 -1.95376 0.00053 0.00000 0.01103 0.01104 -1.94271 D17 -0.89408 -0.00022 0.00000 0.00459 0.00468 -0.88940 D18 -3.05400 0.00019 0.00000 0.02676 0.02672 -3.02728 D19 1.22456 0.00018 0.00000 0.01641 0.01640 1.24096 D20 1.21975 -0.00014 0.00000 0.00957 0.00963 1.22938 D21 -0.94017 0.00027 0.00000 0.03175 0.03168 -0.90850 D22 -2.94480 0.00025 0.00000 0.02140 0.02135 -2.92344 D23 -3.07258 0.00002 0.00000 0.01732 0.01729 -3.05530 D24 1.05068 0.00043 0.00000 0.03949 0.03933 1.09001 D25 -0.95394 0.00042 0.00000 0.02914 0.02901 -0.92494 D26 -1.22840 -0.00017 0.00000 0.00883 0.00899 -1.21941 D27 3.05267 -0.00027 0.00000 -0.00280 -0.00235 3.05032 D28 0.89320 0.00016 0.00000 0.02471 0.02489 0.91810 D29 2.94290 -0.00023 0.00000 0.00562 0.00486 2.94775 D30 0.94078 -0.00032 0.00000 -0.00602 -0.00648 0.93430 D31 -1.21869 0.00011 0.00000 0.02149 0.02076 -1.19793 D32 0.95416 -0.00045 0.00000 -0.01738 -0.01721 0.93694 D33 -1.04796 -0.00054 0.00000 -0.02901 -0.02855 -1.07651 D34 3.07576 -0.00011 0.00000 -0.00150 -0.00131 3.07445 D35 0.00056 0.00003 0.00000 -0.01485 -0.01502 -0.01446 D36 1.84047 -0.00145 0.00000 -0.06264 -0.06270 1.77777 D37 -1.77275 -0.00017 0.00000 -0.01962 -0.01966 -1.79241 D38 1.78224 0.00004 0.00000 0.01804 0.01791 1.80015 D39 -2.66104 -0.00144 0.00000 -0.02976 -0.02976 -2.69080 D40 0.00892 -0.00016 0.00000 0.01326 0.01328 0.02220 D41 -1.83581 0.00138 0.00000 0.03651 0.03634 -1.79947 D42 0.00410 -0.00010 0.00000 -0.01129 -0.01133 -0.00724 D43 2.67406 0.00118 0.00000 0.03173 0.03171 2.70577 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.126880 0.001800 NO RMS Displacement 0.024217 0.001200 NO Predicted change in Energy=-1.206367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032470 0.682671 0.543714 2 1 0 0.136276 1.203056 1.499955 3 6 0 -0.038774 -0.716414 0.539841 4 1 0 0.119184 -1.242599 1.495078 5 6 0 -0.039389 -1.428885 -0.640587 6 1 0 -0.525009 -1.041688 -1.548669 7 1 0 0.132472 -2.513588 -0.635745 8 6 0 -0.027062 1.400282 -0.636126 9 1 0 -0.554159 1.028510 -1.526685 10 1 0 0.143510 2.485715 -0.618266 11 6 0 1.772582 0.711464 -1.466878 12 1 0 2.363996 1.246245 -0.708615 13 1 0 1.567085 1.276230 -2.388279 14 6 0 1.781575 -0.674884 -1.491649 15 1 0 1.577036 -1.212073 -2.428826 16 1 0 2.360630 -1.234171 -0.743451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101668 0.000000 3 C 1.399104 2.153329 0.000000 4 H 2.152848 2.445720 1.101952 0.000000 5 C 2.421009 3.397042 1.378777 2.149631 0.000000 6 H 2.755735 3.843213 2.168894 3.117651 1.100164 7 H 3.410923 4.286569 2.154336 2.481128 1.098244 8 C 1.380949 2.151377 2.421454 3.398270 2.829197 9 H 2.162942 3.109295 2.753345 3.839580 2.662507 10 H 2.152239 2.476313 3.409995 4.285689 3.918933 11 C 2.702133 3.423633 3.057248 3.914750 2.923540 12 H 2.762063 3.137258 3.344245 4.011207 3.596833 13 H 3.392266 4.143782 3.888868 4.849884 3.599004 14 C 3.045722 3.896584 2.728067 3.465023 2.146796 15 H 3.875121 4.831559 3.416066 4.186082 2.420255 16 H 3.325358 3.990075 2.769847 3.167832 2.410101 6 7 8 9 10 6 H 0.000000 7 H 1.852620 0.000000 8 C 2.654036 3.917120 0.000000 9 H 2.070520 3.716409 1.099609 0.000000 10 H 3.708792 4.999345 1.098898 1.853487 0.000000 11 C 2.891221 3.712371 2.098413 2.349003 2.553818 12 H 3.779773 4.372797 2.397111 3.038466 2.544603 13 H 3.233349 4.414998 2.372073 2.302908 2.573395 14 C 2.336263 2.613990 2.882604 2.891095 3.665439 15 H 2.285235 2.644966 3.551240 3.221189 4.359674 16 H 3.002056 2.571614 3.557097 3.772158 4.332302 11 12 13 14 15 11 C 0.000000 12 H 1.100329 0.000000 13 H 1.100077 1.859365 0.000000 14 C 1.386598 2.154785 2.157961 0.000000 15 H 2.159531 3.101896 2.488653 1.099413 0.000000 16 H 2.157462 2.480663 3.104398 1.099048 1.858763 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 1.155042 0.846980 -0.282799 2 1 0 1.671185 1.446224 -1.049726 3 6 0 1.339706 -0.539878 -0.286608 4 1 0 1.999442 -0.977364 -1.053193 5 6 0 0.572308 -1.366289 0.506595 6 1 0 0.185140 -1.034654 1.481520 7 1 0 0.602547 -2.455353 0.368154 8 6 0 0.196711 1.437847 0.516888 9 1 0 -0.050417 1.022295 1.504504 10 1 0 -0.046941 2.501584 0.387766 11 6 0 -1.527228 0.521381 -0.252178 12 1 0 -1.441139 1.079739 -1.196397 13 1 0 -2.135421 1.004496 0.526841 14 6 0 -1.369747 -0.856245 -0.253019 15 1 0 -1.845753 -1.467242 0.527244 16 1 0 -1.139398 -1.382495 -1.189986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3815197 3.8488606 2.4487380 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1904199538 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=879586. SCF Done: E(RAM1) = 0.111851060099 A.U. after 17 cycles Convg = 0.4350D-08 -V/T = 1.0021 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 -0.000044040 0.000131199 0.000524464 2 1 -0.000017102 -0.000042606 0.000060321 3 6 -0.000232343 -0.000577364 -0.000055049 4 1 0.000003351 0.000004208 -0.000013896 5 6 0.000706637 0.000526258 -0.000950806 6 1 -0.002063643 -0.000639323 0.000417543 7 1 0.000153116 0.000094887 0.000184534 8 6 -0.001383307 0.000882063 0.001542999 9 1 -0.001065600 0.000312498 -0.000993422 10 1 -0.000104978 0.000170980 -0.000055754 11 6 0.002774774 -0.007058875 -0.000713707 12 1 -0.000499714 0.000051743 -0.000119669 13 1 0.000285259 -0.000085359 -0.000339022 14 6 0.002283407 0.006291724 0.000202472 15 1 -0.000716793 -0.000008773 0.000385585 16 1 -0.000079024 -0.000053259 -0.000076593 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058875 RMS 0.001572153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005745975 RMS 0.000714081 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 13 14 15 Eigenvalues --- -0.13541 0.00153 0.00315 0.00948 0.01021 Eigenvalues --- 0.01539 0.01702 0.01870 0.01919 0.02014 Eigenvalues --- 0.02408 0.02612 0.02835 0.03372 0.03871 Eigenvalues --- 0.04793 0.05045 0.05262 0.05505 0.05736 Eigenvalues --- 0.06558 0.07510 0.08439 0.10562 0.11646 Eigenvalues --- 0.11834 0.12403 0.14157 0.31308 0.31620 Eigenvalues --- 0.32522 0.35342 0.35455 0.36692 0.36739 Eigenvalues --- 0.38964 0.39239 0.42545 0.42810 0.47282 Eigenvalues --- 0.71468 0.736581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 R16 A17 A11 1 0.53468 0.52861 -0.19318 -0.17991 -0.17675 D43 R2 D39 D38 A19 1 0.17163 0.16811 -0.16807 -0.14131 -0.13874 RFO step: Lambda0=4.797845264D-05 Lambda=-1.50677141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03056198 RMS(Int)= 0.00111632 Iteration 2 RMS(Cart)= 0.00091054 RMS(Int)= 0.00052061 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00052061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08185 0.00003 0.00000 0.00048 0.00048 2.08233 R2 2.64392 0.00011 0.00000 -0.00182 -0.00151 2.64241 R3 2.60961 0.00037 0.00000 0.00012 0.00039 2.61000 R4 2.08239 -0.00001 0.00000 -0.00033 -0.00033 2.08206 R5 2.60551 -0.00016 0.00000 0.00633 0.00638 2.61189 R6 2.07901 -0.00016 0.00000 -0.00238 -0.00177 2.07724 R7 2.07538 -0.00007 0.00000 0.00179 0.00179 2.07718 R8 4.05686 0.00014 0.00000 -0.10762 -0.10671 3.95015 R9 4.41490 0.00125 0.00000 0.10564 0.10440 4.51930 R10 2.07796 0.00067 0.00000 0.00133 0.00125 2.07921 R11 2.07662 0.00015 0.00000 -0.00058 -0.00058 2.07604 R12 3.96543 0.00202 0.00000 0.09847 0.09828 4.06371 R13 4.43897 0.00121 0.00000 0.03001 0.03021 4.46919 R14 2.07932 -0.00033 0.00000 -0.00212 -0.00212 2.07720 R15 2.07884 0.00019 0.00000 -0.00016 -0.00016 2.07868 R16 2.62029 -0.00575 0.00000 -0.01855 -0.01886 2.60144 R17 2.07759 -0.00019 0.00000 0.00248 0.00248 2.08007 R18 2.07690 -0.00007 0.00000 0.00332 0.00332 2.08022 A1 2.06627 0.00012 0.00000 -0.00234 -0.00238 2.06388 A2 2.08923 0.00026 0.00000 -0.00186 -0.00201 2.08722 A3 2.11448 -0.00043 0.00000 0.00299 0.00318 2.11766 A4 2.06514 -0.00001 0.00000 0.00079 0.00076 2.06590 A5 2.11660 -0.00009 0.00000 -0.00101 -0.00109 2.11552 A6 2.08917 0.00006 0.00000 -0.00217 -0.00215 2.08702 A7 2.12351 0.00005 0.00000 -0.01651 -0.01986 2.10365 A8 2.10195 -0.00020 0.00000 -0.01367 -0.01415 2.08779 A9 1.72899 -0.00013 0.00000 0.01002 0.00987 1.73886 A10 2.00459 -0.00001 0.00000 0.00367 0.00360 2.00819 A11 1.49430 0.00063 0.00000 0.10584 0.10730 1.60160 A12 1.78841 0.00003 0.00000 -0.03610 -0.03628 1.75213 A13 2.11107 0.00036 0.00000 0.01953 0.01874 2.12982 A14 2.09440 -0.00001 0.00000 0.00253 0.00249 2.09689 A15 1.74266 -0.00034 0.00000 -0.02301 -0.02280 1.71987 A16 2.00592 -0.00021 0.00000 -0.00649 -0.00655 1.99937 A17 1.55028 -0.00047 0.00000 -0.03104 -0.03059 1.51969 A18 1.76965 0.00050 0.00000 0.01605 0.01587 1.78552 A19 1.59940 -0.00031 0.00000 -0.02545 -0.02545 1.57395 A20 1.57366 0.00003 0.00000 -0.00933 -0.00901 1.56465 A21 1.91860 0.00034 0.00000 -0.00008 -0.00029 1.91831 A22 2.01317 0.00000 0.00000 -0.00396 -0.00432 2.00885 A23 2.08835 0.00013 0.00000 0.00992 0.00969 2.09804 A24 2.09387 -0.00017 0.00000 0.00852 0.00847 2.10234 A25 1.91620 0.00074 0.00000 0.00832 0.00784 1.92403 A26 1.57931 -0.00061 0.00000 -0.02733 -0.02731 1.55200 A27 1.56909 -0.00038 0.00000 0.03550 0.03579 1.60488 A28 2.09734 -0.00004 0.00000 -0.00037 -0.00016 2.09718 A29 2.09445 0.00011 0.00000 -0.00296 -0.00356 2.09089 A30 2.01494 0.00001 0.00000 -0.00370 -0.00345 2.01149 D1 0.00650 -0.00008 0.00000 -0.01697 -0.01713 -0.01062 D2 -2.96685 0.00013 0.00000 -0.00047 -0.00085 -2.96770 D3 2.97371 -0.00035 0.00000 -0.02510 -0.02516 2.94855 D4 0.00036 -0.00014 0.00000 -0.00860 -0.00889 -0.00852 D5 -2.72516 -0.00032 0.00000 -0.01925 -0.01960 -2.74476 D6 -0.00163 0.00000 0.00000 0.02239 0.02237 0.02074 D7 1.90731 0.00037 0.00000 0.02743 0.02729 1.93460 D8 0.59308 -0.00003 0.00000 -0.01097 -0.01144 0.58164 D9 -2.96658 0.00029 0.00000 0.03067 0.03054 -2.93604 D10 -1.05764 0.00066 0.00000 0.03570 0.03545 -1.02218 D11 -0.54993 -0.00076 0.00000 -0.09434 -0.09425 -0.64417 D12 2.95382 -0.00022 0.00000 -0.00787 -0.00772 2.94610 D13 1.02835 -0.00009 0.00000 0.03471 0.03502 1.06338 D14 2.76219 -0.00054 0.00000 -0.07790 -0.07806 2.68413 D15 -0.01725 0.00000 0.00000 0.00857 0.00846 -0.00878 D16 -1.94271 0.00013 0.00000 0.05115 0.05121 -1.89150 D17 -0.88940 -0.00027 0.00000 -0.02050 -0.02100 -0.91040 D18 -3.02728 -0.00014 0.00000 -0.01028 -0.01091 -3.03819 D19 1.24096 -0.00015 0.00000 -0.00683 -0.00711 1.23385 D20 1.22938 -0.00013 0.00000 -0.02232 -0.02129 1.20810 D21 -0.90850 0.00000 0.00000 -0.01209 -0.01120 -0.91969 D22 -2.92344 -0.00001 0.00000 -0.00864 -0.00739 -2.93083 D23 -3.05530 -0.00001 0.00000 0.00286 0.00271 -3.05259 D24 1.09001 0.00012 0.00000 0.01309 0.01280 1.10281 D25 -0.92494 0.00011 0.00000 0.01654 0.01661 -0.90833 D26 -1.21941 -0.00002 0.00000 -0.01915 -0.01888 -1.23829 D27 3.05032 -0.00002 0.00000 -0.01445 -0.01427 3.03606 D28 0.91810 0.00007 0.00000 -0.01969 -0.01956 0.89854 D29 2.94775 -0.00027 0.00000 -0.03124 -0.03146 2.91630 D30 0.93430 -0.00027 0.00000 -0.02654 -0.02684 0.90746 D31 -1.19793 -0.00018 0.00000 -0.03179 -0.03213 -1.23006 D32 0.93694 0.00001 0.00000 -0.01915 -0.01910 0.91784 D33 -1.07651 0.00001 0.00000 -0.01445 -0.01449 -1.09100 D34 3.07445 0.00010 0.00000 -0.01969 -0.01978 3.05467 D35 -0.01446 0.00006 0.00000 0.01699 0.01737 0.00291 D36 1.77777 -0.00022 0.00000 -0.01200 -0.01180 1.76597 D37 -1.79241 -0.00001 0.00000 -0.03161 -0.03126 -1.82367 D38 1.80015 -0.00003 0.00000 -0.01004 -0.01000 1.79016 D39 -2.69080 -0.00031 0.00000 -0.03903 -0.03917 -2.72997 D40 0.02220 -0.00009 0.00000 -0.05864 -0.05862 -0.03642 D41 -1.79947 -0.00012 0.00000 0.02454 0.02472 -1.77475 D42 -0.00724 -0.00040 0.00000 -0.00445 -0.00445 -0.01169 D43 2.70577 -0.00019 0.00000 -0.02406 -0.02391 2.68186 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.118268 0.001800 NO RMS Displacement 0.030485 0.001200 NO Predicted change in Energy=-6.536412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049267 0.689172 0.543795 2 1 0 0.109415 1.200247 1.507046 3 6 0 -0.026469 -0.708814 0.524602 4 1 0 0.159184 -1.242367 1.470524 5 6 0 -0.013888 -1.408609 -0.667235 6 1 0 -0.587594 -1.047842 -1.532687 7 1 0 0.189348 -2.488833 -0.660886 8 6 0 -0.050018 1.423599 -0.625907 9 1 0 -0.548093 1.065651 -1.539356 10 1 0 0.126110 2.507589 -0.596805 11 6 0 1.784786 0.683720 -1.468748 12 1 0 2.359033 1.230485 -0.707469 13 1 0 1.579683 1.246051 -2.391622 14 6 0 1.776698 -0.692866 -1.474074 15 1 0 1.553463 -1.240995 -2.402147 16 1 0 2.375092 -1.246316 -0.734217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101922 0.000000 3 C 1.398303 2.151319 0.000000 4 H 2.152469 2.443394 1.101778 0.000000 5 C 2.422505 3.398357 1.382153 2.151186 0.000000 6 H 2.760216 3.844439 2.159222 3.100773 1.099227 7 H 3.407038 4.279676 2.149517 2.469310 1.099194 8 C 1.381154 2.150534 2.423099 3.397965 2.832740 9 H 2.174875 3.119455 2.771414 3.858311 2.677300 10 H 2.153687 2.477017 3.409704 4.282186 3.919333 11 C 2.722886 3.453841 3.032035 3.871913 2.873237 12 H 2.767416 3.156861 3.312023 3.962069 3.549252 13 H 3.402978 4.166941 3.860774 4.808972 3.544037 14 C 3.052207 3.905225 2.691908 3.404256 2.090329 15 H 3.869478 4.829775 3.368273 4.116017 2.344057 16 H 3.355137 4.017738 2.764241 3.125883 2.395423 6 7 8 9 10 6 H 0.000000 7 H 1.854759 0.000000 8 C 2.686868 3.919903 0.000000 9 H 2.113873 3.734955 1.100270 0.000000 10 H 3.745176 4.997233 1.098592 1.849902 0.000000 11 C 2.937785 3.641861 2.150421 2.364991 2.614955 12 H 3.815019 4.306162 2.418155 3.028298 2.574721 13 H 3.270597 4.344863 2.409398 2.299203 2.631677 14 C 2.391510 2.531096 2.921593 2.915699 3.706340 15 H 2.318920 2.539665 3.581374 3.237525 4.398691 16 H 3.074810 2.515294 3.608509 3.812932 4.378197 11 12 13 14 15 11 C 0.000000 12 H 1.099208 0.000000 13 H 1.099990 1.855801 0.000000 14 C 1.376620 2.150832 2.154091 0.000000 15 H 2.151574 3.103078 2.487206 1.100727 0.000000 16 H 2.147798 2.476997 3.097024 1.100804 1.859326 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 -1.360934 -0.479995 -0.287409 2 1 0 -2.031076 -0.887631 -1.061343 3 6 0 -1.109077 0.895439 -0.287553 4 1 0 -1.582174 1.514167 -1.066828 5 6 0 -0.128521 1.444082 0.517337 6 1 0 0.052751 1.046881 1.526134 7 1 0 0.175755 2.489564 0.366969 8 6 0 -0.633761 -1.343224 0.508607 9 1 0 -0.252449 -1.044635 1.496554 10 1 0 -0.708848 -2.428740 0.357216 11 6 0 1.327886 -0.908321 -0.257624 12 1 0 1.077664 -1.419436 -1.198054 13 1 0 1.766664 -1.550657 0.520101 14 6 0 1.545530 0.450924 -0.244675 15 1 0 2.152714 0.906191 0.552607 16 1 0 1.502259 1.020866 -1.185453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756122 3.8636985 2.4578751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2406501407 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=879586. SCF Done: E(RAM1) = 0.111968115006 A.U. after 17 cycles Convg = 0.9107D-08 -V/T = 1.0021 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 0.000124843 0.000863984 -0.001922748 2 1 -0.000135538 0.000112152 0.000015232 3 6 0.000056181 0.000617460 0.001045074 4 1 0.000009947 0.000138163 0.000152494 5 6 -0.002172253 -0.001487037 0.003334956 6 1 0.001128871 0.000534311 -0.002060748 7 1 -0.000699771 -0.000499178 -0.000333769 8 6 0.000634048 -0.001100718 0.000962784 9 1 -0.000669444 -0.000500509 0.000774548 10 1 0.000111991 -0.000082243 0.000212713 11 6 0.000779099 0.006507426 -0.000304854 12 1 0.000107015 0.000152949 0.000145492 13 1 -0.000597230 -0.000116816 0.000171060 14 6 0.000304573 -0.005110399 -0.001139944 15 1 0.001521612 0.000168718 -0.001018963 16 1 -0.000503943 -0.000198263 -0.000033327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507426 RMS 0.001509060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005749048 RMS 0.000841172 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 14 15 16 Eigenvalues --- -0.13533 0.00149 0.00874 0.00973 0.01343 Eigenvalues --- 0.01504 0.01566 0.01841 0.01917 0.02007 Eigenvalues --- 0.02384 0.02599 0.02947 0.03361 0.03873 Eigenvalues --- 0.04793 0.05023 0.05244 0.05511 0.05952 Eigenvalues --- 0.06503 0.07531 0.08386 0.10369 0.11626 Eigenvalues --- 0.11795 0.12382 0.14137 0.30912 0.31677 Eigenvalues --- 0.32768 0.35452 0.35485 0.36658 0.36753 Eigenvalues --- 0.38969 0.39241 0.42543 0.42804 0.47540 Eigenvalues --- 0.71504 0.736361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 R16 A11 A17 1 0.53315 0.52501 -0.19486 -0.18476 -0.17939 D43 R2 D39 D38 A19 1 0.17122 0.16855 -0.16737 -0.14256 -0.13578 RFO step: Lambda0=4.377838620D-06 Lambda=-6.59966795D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01961382 RMS(Int)= 0.00036449 Iteration 2 RMS(Cart)= 0.00029737 RMS(Int)= 0.00016606 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08233 0.00005 0.00000 -0.00002 -0.00002 2.08231 R2 2.64241 0.00009 0.00000 -0.00152 -0.00139 2.64102 R3 2.61000 -0.00181 0.00000 -0.00028 -0.00020 2.60980 R4 2.08206 0.00007 0.00000 0.00014 0.00014 2.08219 R5 2.61189 0.00118 0.00000 -0.00018 -0.00012 2.61177 R6 2.07724 0.00122 0.00000 0.00133 0.00141 2.07864 R7 2.07718 0.00036 0.00000 -0.00032 -0.00032 2.07685 R8 3.95015 0.00242 0.00000 0.05980 0.05987 4.01002 R9 4.51930 -0.00003 0.00000 -0.03232 -0.03249 4.48681 R10 2.07921 -0.00023 0.00000 0.00066 0.00063 2.07984 R11 2.07604 -0.00006 0.00000 0.00043 0.00043 2.07647 R12 4.06371 -0.00036 0.00000 -0.06126 -0.06133 4.00238 R13 4.46919 0.00013 0.00000 0.00815 0.00820 4.47739 R14 2.07720 0.00023 0.00000 0.00111 0.00111 2.07832 R15 2.07868 -0.00009 0.00000 0.00046 0.00046 2.07914 R16 2.60144 0.00575 0.00000 0.01182 0.01169 2.61313 R17 2.08007 0.00047 0.00000 -0.00076 -0.00076 2.07931 R18 2.08022 -0.00020 0.00000 -0.00219 -0.00219 2.07803 A1 2.06388 -0.00013 0.00000 0.00268 0.00272 2.06661 A2 2.08722 -0.00029 0.00000 0.00107 0.00108 2.08830 A3 2.11766 0.00051 0.00000 -0.00289 -0.00294 2.11472 A4 2.06590 0.00005 0.00000 -0.00046 -0.00042 2.06548 A5 2.11552 -0.00028 0.00000 0.00075 0.00068 2.11620 A6 2.08702 0.00028 0.00000 0.00043 0.00047 2.08749 A7 2.10365 0.00034 0.00000 0.01789 0.01705 2.12070 A8 2.08779 0.00023 0.00000 0.00519 0.00516 2.09295 A9 1.73886 0.00052 0.00000 -0.01017 -0.01006 1.72880 A10 2.00819 -0.00028 0.00000 -0.00886 -0.00873 1.99946 A11 1.60160 -0.00153 0.00000 -0.04743 -0.04698 1.55462 A12 1.75213 0.00026 0.00000 0.02409 0.02403 1.77616 A13 2.12982 -0.00051 0.00000 -0.01677 -0.01742 2.11240 A14 2.09689 -0.00013 0.00000 -0.00146 -0.00147 2.09542 A15 1.71987 0.00110 0.00000 0.01428 0.01444 1.73431 A16 1.99937 0.00039 0.00000 0.00615 0.00611 2.00548 A17 1.51969 0.00029 0.00000 0.03290 0.03322 1.55291 A18 1.78552 -0.00078 0.00000 -0.01437 -0.01444 1.77108 A19 1.57395 -0.00021 0.00000 0.01292 0.01297 1.58692 A20 1.56465 0.00034 0.00000 0.00536 0.00544 1.57008 A21 1.91831 -0.00044 0.00000 0.00121 0.00112 1.91942 A22 2.00885 0.00003 0.00000 0.00273 0.00263 2.01148 A23 2.09804 0.00022 0.00000 -0.00391 -0.00405 2.09399 A24 2.10234 -0.00012 0.00000 -0.00627 -0.00623 2.09611 A25 1.92403 -0.00119 0.00000 -0.00548 -0.00565 1.91839 A26 1.55200 0.00129 0.00000 0.01684 0.01690 1.56890 A27 1.60488 0.00027 0.00000 -0.01598 -0.01588 1.58900 A28 2.09718 -0.00017 0.00000 -0.00330 -0.00320 2.09398 A29 2.09089 0.00015 0.00000 0.00459 0.00442 2.09531 A30 2.01149 -0.00010 0.00000 0.00088 0.00095 2.01244 D1 -0.01062 0.00016 0.00000 0.00914 0.00910 -0.00153 D2 -2.96770 -0.00014 0.00000 0.00459 0.00445 -2.96325 D3 2.94855 0.00067 0.00000 0.01470 0.01473 2.96328 D4 -0.00852 0.00037 0.00000 0.01015 0.01008 0.00155 D5 -2.74476 0.00066 0.00000 0.02853 0.02833 -2.71643 D6 0.02074 -0.00005 0.00000 -0.00843 -0.00842 0.01232 D7 1.93460 -0.00030 0.00000 -0.01683 -0.01682 1.91778 D8 0.58164 0.00012 0.00000 0.02274 0.02247 0.60411 D9 -2.93604 -0.00058 0.00000 -0.01422 -0.01428 -2.95033 D10 -1.02218 -0.00084 0.00000 -0.02262 -0.02268 -1.04487 D11 -0.64417 0.00126 0.00000 0.03888 0.03903 -0.60514 D12 2.94610 0.00059 0.00000 0.00504 0.00512 2.95121 D13 1.06338 -0.00015 0.00000 -0.01925 -0.01918 1.04419 D14 2.68413 0.00098 0.00000 0.03437 0.03442 2.71855 D15 -0.00878 0.00031 0.00000 0.00053 0.00050 -0.00828 D16 -1.89150 -0.00043 0.00000 -0.02376 -0.02380 -1.91530 D17 -0.91040 0.00040 0.00000 -0.00377 -0.00384 -0.91424 D18 -3.03819 0.00028 0.00000 -0.00617 -0.00632 -3.04451 D19 1.23385 0.00035 0.00000 -0.00761 -0.00766 1.22619 D20 1.20810 0.00048 0.00000 0.00281 0.00316 1.21126 D21 -0.91969 0.00037 0.00000 0.00041 0.00068 -0.91901 D22 -2.93083 0.00044 0.00000 -0.00103 -0.00066 -2.93149 D23 -3.05259 -0.00010 0.00000 -0.01368 -0.01370 -3.06629 D24 1.10281 -0.00022 0.00000 -0.01607 -0.01618 1.08663 D25 -0.90833 -0.00015 0.00000 -0.01751 -0.01752 -0.92585 D26 -1.23829 -0.00008 0.00000 -0.00331 -0.00319 -1.24148 D27 3.03606 -0.00011 0.00000 -0.00598 -0.00588 3.03017 D28 0.89854 -0.00003 0.00000 -0.00171 -0.00168 0.89686 D29 2.91630 0.00036 0.00000 0.00841 0.00821 2.92451 D30 0.90746 0.00032 0.00000 0.00574 0.00552 0.91298 D31 -1.23006 0.00041 0.00000 0.01001 0.00972 -1.22034 D32 0.91784 -0.00007 0.00000 -0.00438 -0.00436 0.91348 D33 -1.09100 -0.00011 0.00000 -0.00705 -0.00705 -1.09805 D34 3.05467 -0.00003 0.00000 -0.00279 -0.00285 3.05182 D35 0.00291 0.00015 0.00000 0.00827 0.00831 0.01121 D36 1.76597 0.00090 0.00000 0.02416 0.02420 1.79016 D37 -1.82367 0.00056 0.00000 0.02988 0.02997 -1.79370 D38 1.79016 -0.00030 0.00000 0.02342 0.02337 1.81353 D39 -2.72997 0.00044 0.00000 0.03932 0.03926 -2.69071 D40 -0.03642 0.00010 0.00000 0.04503 0.04504 0.00862 D41 -1.77475 0.00009 0.00000 0.00379 0.00379 -1.77096 D42 -0.01169 0.00083 0.00000 0.01968 0.01968 0.00799 D43 2.68186 0.00049 0.00000 0.02540 0.02545 2.70731 Item Value Threshold Converged? Maximum Force 0.005749 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.074801 0.001800 NO RMS Displacement 0.019625 0.001200 NO Predicted change in Energy=-3.373329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036083 0.683991 0.544457 2 1 0 0.131808 1.198431 1.504339 3 6 0 -0.035724 -0.713505 0.530100 4 1 0 0.133987 -1.246346 1.479496 5 6 0 -0.030699 -1.418303 -0.658765 6 1 0 -0.560631 -1.048114 -1.548748 7 1 0 0.149765 -2.502390 -0.652543 8 6 0 -0.033261 1.410785 -0.629874 9 1 0 -0.566611 1.049255 -1.522154 10 1 0 0.147224 2.494419 -0.606043 11 6 0 1.776359 0.700596 -1.470527 12 1 0 2.361897 1.250657 -0.719440 13 1 0 1.562570 1.254571 -2.396765 14 6 0 1.784177 -0.682179 -1.475640 15 1 0 1.583770 -1.229642 -2.408827 16 1 0 2.368934 -1.232355 -0.724254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101911 0.000000 3 C 1.397570 2.152372 0.000000 4 H 2.151610 2.444904 1.101850 0.000000 5 C 2.422275 3.398930 1.382088 2.151477 0.000000 6 H 2.767101 3.853281 2.170046 3.113206 1.099971 7 H 3.408867 4.283519 2.152478 2.474568 1.099022 8 C 1.381047 2.151094 2.420362 3.396727 2.829237 9 H 2.164661 3.109614 2.756975 3.843244 2.668611 10 H 2.152882 2.476597 3.408088 4.282869 3.917120 11 C 2.710236 3.435435 3.047267 3.897512 2.900715 12 H 2.769270 3.149797 3.341837 4.004239 3.584905 13 H 3.395886 4.155580 3.872262 4.829165 3.564184 14 C 3.043117 3.891952 2.708508 3.431361 2.122012 15 H 3.873991 4.828727 3.395063 4.149844 2.388477 16 H 3.326578 3.984982 2.761339 3.138742 2.407718 6 7 8 9 10 6 H 0.000000 7 H 1.850071 0.000000 8 C 2.677430 3.917518 0.000000 9 H 2.097546 3.726070 1.100604 0.000000 10 H 3.733536 4.997025 1.098820 1.854000 0.000000 11 C 2.919867 3.684294 2.117968 2.369332 2.572783 12 H 3.809629 4.356990 2.402175 3.043201 2.542553 13 H 3.244915 4.376423 2.385997 2.310954 2.597520 14 C 2.374315 2.581077 2.898085 2.919971 3.677851 15 H 2.317573 2.600152 3.570899 3.256332 4.379763 16 H 3.048948 2.557898 3.572903 3.802606 4.340370 11 12 13 14 15 11 C 0.000000 12 H 1.099797 0.000000 13 H 1.100233 1.858052 0.000000 14 C 1.382806 2.154404 2.156057 0.000000 15 H 2.154836 3.100225 2.484333 1.100326 0.000000 16 H 2.155079 2.483027 3.103597 1.099644 1.858568 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 1.243210 0.716107 -0.288734 2 1 0 1.821037 1.247707 -1.061860 3 6 0 1.263582 -0.681314 -0.286728 4 1 0 1.855821 -1.196949 -1.059675 5 6 0 0.404598 -1.409739 0.514339 6 1 0 0.104479 -1.051483 1.510090 7 1 0 0.310594 -2.495441 0.371993 8 6 0 0.364477 1.419212 0.511742 9 1 0 0.081303 1.045934 1.507636 10 1 0 0.235064 2.501012 0.369031 11 6 0 -1.466348 0.672103 -0.247004 12 1 0 -1.326339 1.230457 -1.184123 13 1 0 -2.012114 1.209824 0.542622 14 6 0 -1.444602 -0.710498 -0.256673 15 1 0 -1.980019 -1.274215 0.521959 16 1 0 -1.279328 -1.252078 -1.199325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727406 3.8612808 2.4556486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2049787116 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=879586. SCF Done: E(RAM1) = 0.111666182542 A.U. after 16 cycles Convg = 0.9878D-08 -V/T = 1.0021 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 -0.000021423 -0.000189640 0.000768638 2 1 0.000021352 -0.000078944 0.000013114 3 6 0.000034457 -0.000387746 -0.000481849 4 1 -0.000080666 -0.000050915 0.000018842 5 6 0.000116334 -0.000198275 0.001099486 6 1 -0.000035550 0.000555188 -0.000212959 7 1 0.000166019 0.000005545 0.000037546 8 6 -0.000286843 0.000303235 -0.000272492 9 1 0.000024807 0.000210547 -0.000344602 10 1 -0.000148010 0.000029956 -0.000053558 11 6 0.000269168 -0.000235861 0.000050010 12 1 -0.000147919 -0.000016374 0.000017927 13 1 0.000258572 -0.000175321 -0.000155145 14 6 -0.000091152 0.000185370 -0.000521860 15 1 0.000023865 -0.000010079 0.000078887 16 1 -0.000103009 0.000053315 -0.000041985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099486 RMS 0.000278482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000874307 RMS 0.000167524 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 14 15 16 17 Eigenvalues --- -0.13455 0.00211 0.00922 0.00969 0.01285 Eigenvalues --- 0.01553 0.01789 0.01854 0.01971 0.02027 Eigenvalues --- 0.02417 0.02603 0.03226 0.03373 0.03888 Eigenvalues --- 0.04793 0.05048 0.05251 0.05502 0.05972 Eigenvalues --- 0.06555 0.07510 0.08414 0.10455 0.11639 Eigenvalues --- 0.11809 0.12374 0.14146 0.31256 0.31564 Eigenvalues --- 0.32850 0.35457 0.35537 0.36679 0.36746 Eigenvalues --- 0.38974 0.39239 0.42548 0.42808 0.47646 Eigenvalues --- 0.71748 0.736801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 D43 1 0.53414 0.52654 -0.19427 -0.18250 0.17702 A17 R2 D39 R13 D38 1 -0.17395 0.16813 -0.16347 0.14154 -0.13671 RFO step: Lambda0=1.341513242D-06 Lambda=-2.71466311D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529960 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08231 -0.00002 0.00000 -0.00015 -0.00015 2.08216 R2 2.64102 0.00009 0.00000 0.00010 0.00011 2.64114 R3 2.60980 0.00087 0.00000 0.00219 0.00220 2.61200 R4 2.08219 0.00003 0.00000 0.00001 0.00001 2.08220 R5 2.61177 -0.00060 0.00000 -0.00145 -0.00145 2.61032 R6 2.07864 0.00043 0.00000 0.00203 0.00203 2.08067 R7 2.07685 0.00002 0.00000 -0.00047 -0.00047 2.07638 R8 4.01002 0.00011 0.00000 -0.00179 -0.00179 4.00823 R9 4.48681 -0.00012 0.00000 -0.00861 -0.00860 4.47820 R10 2.07984 0.00016 0.00000 -0.00072 -0.00072 2.07912 R11 2.07647 0.00000 0.00000 0.00029 0.00029 2.07676 R12 4.00238 0.00037 0.00000 -0.00164 -0.00165 4.00073 R13 4.47739 0.00009 0.00000 -0.00251 -0.00251 4.47487 R14 2.07832 -0.00007 0.00000 -0.00017 -0.00017 2.07814 R15 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 R16 2.61313 -0.00024 0.00000 0.00019 0.00018 2.61331 R17 2.07931 -0.00007 0.00000 -0.00026 -0.00026 2.07906 R18 2.07803 -0.00011 0.00000 0.00015 0.00015 2.07817 A1 2.06661 -0.00003 0.00000 -0.00061 -0.00061 2.06600 A2 2.08830 0.00012 0.00000 -0.00053 -0.00053 2.08777 A3 2.11472 -0.00010 0.00000 0.00099 0.00098 2.11571 A4 2.06548 0.00007 0.00000 0.00141 0.00142 2.06689 A5 2.11620 -0.00007 0.00000 -0.00232 -0.00233 2.11387 A6 2.08749 0.00001 0.00000 0.00128 0.00128 2.08878 A7 2.12070 -0.00014 0.00000 -0.00755 -0.00755 2.11315 A8 2.09295 -0.00004 0.00000 0.00356 0.00357 2.09652 A9 1.72880 0.00034 0.00000 0.00443 0.00442 1.73322 A10 1.99946 0.00020 0.00000 0.00456 0.00455 2.00402 A11 1.55462 -0.00022 0.00000 -0.00427 -0.00426 1.55036 A12 1.77616 -0.00017 0.00000 -0.00253 -0.00254 1.77363 A13 2.11240 0.00017 0.00000 0.00556 0.00556 2.11796 A14 2.09542 -0.00001 0.00000 -0.00230 -0.00230 2.09312 A15 1.73431 0.00000 0.00000 0.00001 0.00000 1.73431 A16 2.00548 -0.00014 0.00000 -0.00388 -0.00388 2.00160 A17 1.55291 -0.00017 0.00000 -0.00040 -0.00039 1.55252 A18 1.77108 0.00012 0.00000 0.00231 0.00232 1.77340 A19 1.58692 0.00004 0.00000 0.00278 0.00280 1.58972 A20 1.57008 0.00011 0.00000 0.00228 0.00230 1.57238 A21 1.91942 -0.00006 0.00000 -0.00215 -0.00218 1.91724 A22 2.01148 0.00005 0.00000 0.00078 0.00077 2.01225 A23 2.09399 0.00002 0.00000 0.00040 0.00040 2.09439 A24 2.09611 -0.00010 0.00000 -0.00225 -0.00225 2.09386 A25 1.91839 0.00004 0.00000 0.00185 0.00182 1.92021 A26 1.56890 0.00016 0.00000 0.00309 0.00308 1.57199 A27 1.58900 -0.00023 0.00000 -0.00458 -0.00457 1.58443 A28 2.09398 -0.00005 0.00000 0.00329 0.00329 2.09727 A29 2.09531 0.00007 0.00000 -0.00155 -0.00155 2.09375 A30 2.01244 -0.00001 0.00000 -0.00208 -0.00208 2.01036 D1 -0.00153 0.00001 0.00000 0.00173 0.00173 0.00020 D2 -2.96325 -0.00002 0.00000 -0.00077 -0.00076 -2.96402 D3 2.96328 0.00000 0.00000 0.00068 0.00068 2.96396 D4 0.00155 -0.00003 0.00000 -0.00181 -0.00181 -0.00026 D5 -2.71643 -0.00009 0.00000 -0.00058 -0.00058 -2.71701 D6 0.01232 -0.00006 0.00000 -0.00324 -0.00324 0.00907 D7 1.91778 0.00008 0.00000 -0.00130 -0.00129 1.91648 D8 0.60411 -0.00006 0.00000 0.00049 0.00049 0.60460 D9 -2.95033 -0.00004 0.00000 -0.00218 -0.00218 -2.95250 D10 -1.04487 0.00010 0.00000 -0.00023 -0.00023 -1.04510 D11 -0.60514 0.00004 0.00000 0.00142 0.00143 -0.60371 D12 2.95121 -0.00003 0.00000 -0.00125 -0.00125 2.94996 D13 1.04419 -0.00004 0.00000 -0.00245 -0.00246 1.04173 D14 2.71855 0.00000 0.00000 -0.00111 -0.00111 2.71744 D15 -0.00828 -0.00007 0.00000 -0.00379 -0.00378 -0.01206 D16 -1.91530 -0.00008 0.00000 -0.00499 -0.00499 -1.92030 D17 -0.91424 0.00001 0.00000 0.01059 0.01060 -0.90365 D18 -3.04451 -0.00002 0.00000 0.00528 0.00528 -3.03923 D19 1.22619 0.00000 0.00000 0.00733 0.00734 1.23353 D20 1.21126 -0.00015 0.00000 0.00251 0.00251 1.21377 D21 -0.91901 -0.00017 0.00000 -0.00280 -0.00281 -0.92182 D22 -2.93149 -0.00016 0.00000 -0.00075 -0.00075 -2.93224 D23 -3.06629 -0.00001 0.00000 0.00603 0.00604 -3.06025 D24 1.08663 -0.00003 0.00000 0.00072 0.00072 1.08735 D25 -0.92585 -0.00002 0.00000 0.00278 0.00278 -0.92307 D26 -1.24148 0.00001 0.00000 0.00868 0.00868 -1.23281 D27 3.03017 -0.00004 0.00000 0.00784 0.00784 3.03801 D28 0.89686 0.00003 0.00000 0.00980 0.00980 0.90665 D29 2.92451 -0.00014 0.00000 0.00310 0.00310 2.92760 D30 0.91298 -0.00019 0.00000 0.00226 0.00226 0.91524 D31 -1.22034 -0.00011 0.00000 0.00422 0.00422 -1.21612 D32 0.91348 0.00003 0.00000 0.00697 0.00698 0.92046 D33 -1.09805 -0.00002 0.00000 0.00614 0.00614 -1.09191 D34 3.05182 0.00006 0.00000 0.00810 0.00810 3.05992 D35 0.01121 -0.00027 0.00000 -0.01344 -0.01343 -0.00222 D36 1.79016 -0.00006 0.00000 -0.00671 -0.00671 1.78345 D37 -1.79370 -0.00004 0.00000 -0.00812 -0.00811 -1.80181 D38 1.81353 -0.00024 0.00000 -0.01118 -0.01118 1.80235 D39 -2.69071 -0.00003 0.00000 -0.00445 -0.00446 -2.69516 D40 0.00862 -0.00001 0.00000 -0.00586 -0.00586 0.00275 D41 -1.77096 -0.00032 0.00000 -0.01375 -0.01375 -1.78471 D42 0.00799 -0.00011 0.00000 -0.00702 -0.00702 0.00097 D43 2.70731 -0.00009 0.00000 -0.00843 -0.00843 2.69889 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.016887 0.001800 NO RMS Displacement 0.005300 0.001200 NO Predicted change in Energy=-1.292592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037935 0.683438 0.543738 2 1 0 0.128024 1.200546 1.502431 3 6 0 -0.034523 -0.714150 0.533654 4 1 0 0.133721 -1.245094 1.484379 5 6 0 -0.027809 -1.419404 -0.654039 6 1 0 -0.560341 -1.043329 -1.541323 7 1 0 0.155803 -2.502723 -0.651022 8 6 0 -0.034408 1.408414 -0.633080 9 1 0 -0.563635 1.049195 -1.528276 10 1 0 0.141897 2.492874 -0.608433 11 6 0 1.777865 0.701060 -1.468188 12 1 0 2.362804 1.245366 -0.712587 13 1 0 1.570986 1.258624 -2.393826 14 6 0 1.780895 -0.681782 -1.480726 15 1 0 1.577742 -1.226612 -2.414699 16 1 0 2.366396 -1.236551 -0.733190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101833 0.000000 3 C 1.397629 2.151979 0.000000 4 H 2.152557 2.445713 1.101855 0.000000 5 C 2.420066 3.396879 1.381320 2.151583 0.000000 6 H 2.757193 3.843600 2.165727 3.110837 1.101043 7 H 3.408314 4.283962 2.153758 2.478317 1.098772 8 C 1.382210 2.151744 2.422096 3.398971 2.827904 9 H 2.168728 3.112311 2.764218 3.850474 2.673084 10 H 2.152649 2.475086 3.408885 4.283962 3.916224 11 C 2.710219 3.434536 3.048761 3.899792 2.901666 12 H 2.767248 3.146833 3.337664 3.999733 3.580427 13 H 3.398345 4.155278 3.878097 4.834750 3.571391 14 C 3.044737 3.895430 2.711922 3.438365 2.121063 15 H 3.874410 4.830806 3.399236 4.157926 2.390582 16 H 3.331323 3.993464 2.764455 3.146828 2.402482 6 7 8 9 10 6 H 0.000000 7 H 1.853464 0.000000 8 C 2.666937 3.915801 0.000000 9 H 2.092567 3.728710 1.100225 0.000000 10 H 3.723997 4.995798 1.098974 1.851512 0.000000 11 C 2.918124 3.682808 2.117095 2.368002 2.574135 12 H 3.803906 4.350036 2.404066 3.044319 2.549422 13 H 3.250892 4.380392 2.387458 2.312930 2.598711 14 C 2.369762 2.577821 2.895298 2.914681 3.677724 15 H 2.316846 2.600178 3.566029 3.248159 4.377080 16 H 3.042401 2.548856 3.573475 3.800247 4.344257 11 12 13 14 15 11 C 0.000000 12 H 1.099707 0.000000 13 H 1.100219 1.858418 0.000000 14 C 1.382902 2.154659 2.154759 0.000000 15 H 2.156816 3.102287 2.485333 1.100189 0.000000 16 H 2.154281 2.482005 3.101013 1.099723 1.857296 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 1.239059 0.724232 -0.286457 2 1 0 1.814451 1.261314 -1.057496 3 6 0 1.270309 -0.673047 -0.287321 4 1 0 1.869023 -1.183790 -1.058533 5 6 0 0.415202 -1.406665 0.511830 6 1 0 0.114921 -1.042941 1.506733 7 1 0 0.324493 -2.492591 0.370986 8 6 0 0.352174 1.420537 0.512980 9 1 0 0.065396 1.049040 1.508090 10 1 0 0.218754 2.502088 0.370887 11 6 0 -1.470240 0.662290 -0.252501 12 1 0 -1.329114 1.214480 -1.192993 13 1 0 -2.025098 1.200908 0.530126 14 6 0 -1.440963 -0.720302 -0.251363 15 1 0 -1.972154 -1.283861 0.530080 16 1 0 -1.273921 -1.266911 -1.190888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768563 3.8588619 2.4547583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2054635861 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=879586. SCF Done: E(RAM1) = 0.111659131778 A.U. after 13 cycles Convg = 0.3224D-08 -V/T = 1.0021 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 -0.000041085 0.000074137 -0.000123152 2 1 -0.000046109 0.000020071 0.000003620 3 6 0.000153925 0.000358675 0.000383049 4 1 -0.000006714 0.000052064 0.000003095 5 6 -0.000174532 -0.000011013 -0.000633833 6 1 0.000129463 -0.000262506 -0.000048873 7 1 -0.000036220 0.000021725 0.000040913 8 6 0.000195706 0.000124339 0.000690395 9 1 -0.000217273 -0.000231001 -0.000187821 10 1 0.000015436 0.000029056 0.000007731 11 6 -0.000153720 -0.000198109 -0.000208331 12 1 -0.000119239 -0.000011284 0.000006161 13 1 0.000129059 0.000036652 -0.000072333 14 6 0.000200013 -0.000263943 0.000199094 15 1 -0.000047118 0.000244044 -0.000066731 16 1 0.000018407 0.000017092 0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690395 RMS 0.000197804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000602643 RMS 0.000106673 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 14 15 16 17 18 Eigenvalues --- -0.13382 -0.00378 0.00911 0.01008 0.01331 Eigenvalues --- 0.01538 0.01833 0.01876 0.01999 0.02403 Eigenvalues --- 0.02480 0.02605 0.03351 0.03722 0.04131 Eigenvalues --- 0.04800 0.05032 0.05235 0.05501 0.05967 Eigenvalues --- 0.06555 0.07434 0.08407 0.10461 0.11642 Eigenvalues --- 0.11813 0.12398 0.14199 0.31350 0.31561 Eigenvalues --- 0.32871 0.35483 0.35543 0.36700 0.36746 Eigenvalues --- 0.38977 0.39241 0.42550 0.42812 0.47686 Eigenvalues --- 0.72082 0.736811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 D43 1 0.53565 0.52568 -0.19469 -0.18153 0.17894 A17 R2 D39 R13 R9 1 -0.17224 0.16885 -0.16205 0.14288 0.13741 RFO step: Lambda0=2.426882501D-09 Lambda=-3.78625449D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02818353 RMS(Int)= 0.00050089 Iteration 2 RMS(Cart)= 0.00055941 RMS(Int)= 0.00008469 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00001 0.00000 -0.00062 -0.00062 2.08154 R2 2.64114 -0.00009 0.00000 0.00039 0.00038 2.64152 R3 2.61200 -0.00031 0.00000 -0.00271 -0.00270 2.60930 R4 2.08220 -0.00002 0.00000 0.00030 0.00030 2.08250 R5 2.61032 0.00060 0.00000 0.00290 0.00288 2.61320 R6 2.08067 -0.00010 0.00000 -0.00554 -0.00554 2.07513 R7 2.07638 -0.00003 0.00000 0.00005 0.00005 2.07643 R8 4.00823 -0.00004 0.00000 0.01730 0.01730 4.02552 R9 4.47820 -0.00002 0.00000 -0.02400 -0.02401 4.45419 R10 2.07912 0.00030 0.00000 0.00569 0.00570 2.08482 R11 2.07676 0.00003 0.00000 -0.00044 -0.00044 2.07632 R12 4.00073 0.00008 0.00000 -0.01699 -0.01696 3.98377 R13 4.47487 0.00007 0.00000 -0.00434 -0.00436 4.47052 R14 2.07814 -0.00006 0.00000 0.00118 0.00118 2.07932 R15 2.07911 0.00006 0.00000 0.00034 0.00034 2.07945 R16 2.61331 -0.00006 0.00000 -0.00251 -0.00250 2.61081 R17 2.07906 -0.00006 0.00000 -0.00061 -0.00061 2.07845 R18 2.07817 0.00001 0.00000 -0.00074 -0.00074 2.07743 A1 2.06600 0.00006 0.00000 0.00386 0.00379 2.06980 A2 2.08777 0.00004 0.00000 0.00510 0.00506 2.09283 A3 2.11571 -0.00010 0.00000 -0.01004 -0.00998 2.10573 A4 2.06689 -0.00008 0.00000 -0.00329 -0.00338 2.06352 A5 2.11387 0.00009 0.00000 0.01009 0.01010 2.12397 A6 2.08878 0.00000 0.00000 -0.00416 -0.00424 2.08454 A7 2.11315 0.00012 0.00000 0.01587 0.01588 2.12903 A8 2.09652 -0.00002 0.00000 -0.00619 -0.00625 2.09027 A9 1.73322 -0.00009 0.00000 0.00307 0.00292 1.73614 A10 2.00402 -0.00009 0.00000 -0.00341 -0.00348 2.00054 A11 1.55036 0.00003 0.00000 -0.01979 -0.01975 1.53061 A12 1.77363 0.00003 0.00000 0.00133 0.00151 1.77514 A13 2.11796 -0.00006 0.00000 -0.01419 -0.01415 2.10381 A14 2.09312 0.00000 0.00000 0.00859 0.00851 2.10163 A15 1.73431 0.00007 0.00000 0.00029 0.00017 1.73447 A16 2.00160 0.00006 0.00000 0.00024 0.00020 2.00180 A17 1.55252 -0.00007 0.00000 0.00439 0.00435 1.55687 A18 1.77340 0.00001 0.00000 0.00751 0.00760 1.78100 A19 1.58972 -0.00022 0.00000 -0.00344 -0.00329 1.58643 A20 1.57238 0.00011 0.00000 0.00630 0.00628 1.57866 A21 1.91724 0.00015 0.00000 0.01047 0.01014 1.92738 A22 2.01225 -0.00001 0.00000 -0.00827 -0.00829 2.00396 A23 2.09439 0.00004 0.00000 -0.00821 -0.00812 2.08627 A24 2.09386 -0.00005 0.00000 0.01004 0.00990 2.10376 A25 1.92021 -0.00012 0.00000 -0.00976 -0.01008 1.91012 A26 1.57199 0.00004 0.00000 0.00261 0.00266 1.57464 A27 1.58443 0.00012 0.00000 -0.00329 -0.00316 1.58128 A28 2.09727 -0.00009 0.00000 -0.01031 -0.01038 2.08689 A29 2.09375 -0.00001 0.00000 0.00447 0.00451 2.09826 A30 2.01036 0.00009 0.00000 0.01134 0.01132 2.02168 D1 0.00020 0.00004 0.00000 0.00470 0.00470 0.00491 D2 -2.96402 0.00001 0.00000 -0.01179 -0.01170 -2.97572 D3 2.96396 0.00005 0.00000 -0.00172 -0.00180 2.96217 D4 -0.00026 0.00002 0.00000 -0.01821 -0.01820 -0.01846 D5 -2.71701 0.00002 0.00000 0.00082 0.00080 -2.71622 D6 0.00907 0.00002 0.00000 -0.01409 -0.01408 -0.00500 D7 1.91648 0.00008 0.00000 -0.00155 -0.00144 1.91504 D8 0.60460 0.00001 0.00000 0.00746 0.00754 0.61213 D9 -2.95250 0.00000 0.00000 -0.00744 -0.00734 -2.95984 D10 -1.04510 0.00007 0.00000 0.00509 0.00530 -1.03980 D11 -0.60371 0.00005 0.00000 0.01957 0.01953 -0.58418 D12 2.94996 0.00003 0.00000 0.00267 0.00253 2.95249 D13 1.04173 0.00006 0.00000 0.00132 0.00110 1.04283 D14 2.71744 0.00003 0.00000 0.00276 0.00283 2.72027 D15 -0.01206 0.00001 0.00000 -0.01414 -0.01418 -0.02625 D16 -1.92030 0.00004 0.00000 -0.01549 -0.01560 -1.93590 D17 -0.90365 -0.00004 0.00000 0.04408 0.04395 -0.85969 D18 -3.03923 0.00007 0.00000 0.05645 0.05639 -2.98284 D19 1.23353 -0.00002 0.00000 0.04509 0.04505 1.27859 D20 1.21377 0.00009 0.00000 0.05688 0.05681 1.27057 D21 -0.92182 0.00019 0.00000 0.06925 0.06924 -0.85257 D22 -2.93224 0.00010 0.00000 0.05790 0.05791 -2.87433 D23 -3.06025 0.00001 0.00000 0.04919 0.04912 -3.01113 D24 1.08735 0.00011 0.00000 0.06156 0.06156 1.14891 D25 -0.92307 0.00002 0.00000 0.05020 0.05023 -0.87285 D26 -1.23281 0.00000 0.00000 0.04944 0.04947 -1.18334 D27 3.03801 0.00001 0.00000 0.05761 0.05767 3.09569 D28 0.90665 -0.00002 0.00000 0.04161 0.04168 0.94833 D29 2.92760 0.00007 0.00000 0.06304 0.06305 2.99065 D30 0.91524 0.00008 0.00000 0.07121 0.07125 0.98649 D31 -1.21612 0.00005 0.00000 0.05521 0.05526 -1.16086 D32 0.92046 0.00002 0.00000 0.06127 0.06127 0.98172 D33 -1.09191 0.00003 0.00000 0.06944 0.06947 -1.02244 D34 3.05992 0.00000 0.00000 0.05344 0.05348 3.11339 D35 -0.00222 0.00022 0.00000 -0.04616 -0.04615 -0.04837 D36 1.78345 0.00015 0.00000 -0.05461 -0.05460 1.72885 D37 -1.80181 0.00015 0.00000 -0.03768 -0.03762 -1.83943 D38 1.80235 0.00006 0.00000 -0.04756 -0.04762 1.75473 D39 -2.69516 -0.00002 0.00000 -0.05600 -0.05606 -2.75123 D40 0.00275 -0.00001 0.00000 -0.03908 -0.03908 -0.03632 D41 -1.78471 0.00001 0.00000 -0.06601 -0.06601 -1.85072 D42 0.00097 -0.00007 0.00000 -0.07445 -0.07446 -0.07349 D43 2.69889 -0.00006 0.00000 -0.05753 -0.05748 2.64141 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.095649 0.001800 NO RMS Displacement 0.028180 0.001200 NO Predicted change in Energy=-2.132681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042035 0.695612 0.544027 2 1 0 0.116999 1.219607 1.499774 3 6 0 -0.027631 -0.702126 0.537004 4 1 0 0.138145 -1.226528 1.491965 5 6 0 -0.026038 -1.422756 -0.643231 6 1 0 -0.547879 -1.068109 -1.541986 7 1 0 0.164560 -2.504681 -0.621478 8 6 0 -0.033313 1.405593 -0.640204 9 1 0 -0.563466 1.021314 -1.528127 10 1 0 0.126798 2.492598 -0.635895 11 6 0 1.778697 0.697279 -1.452042 12 1 0 2.351782 1.210378 -0.665259 13 1 0 1.612249 1.290619 -2.363700 14 6 0 1.777239 -0.683358 -1.503055 15 1 0 1.539383 -1.191290 -2.449174 16 1 0 2.371994 -1.264281 -0.783806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101506 0.000000 3 C 1.397830 2.154275 0.000000 4 H 2.150738 2.446239 1.102012 0.000000 5 C 2.428440 3.405145 1.382846 2.150471 0.000000 6 H 2.778136 3.863678 2.174121 3.114576 1.098113 7 H 3.412178 4.286291 2.151330 2.470023 1.098801 8 C 1.380780 2.153297 2.414194 3.391696 2.828360 9 H 2.161434 3.109749 2.742651 3.829623 2.654308 10 H 2.156358 2.486299 3.406729 4.284835 3.918342 11 C 2.701732 3.427431 3.029432 3.880673 2.899275 12 H 2.730882 3.111544 3.280962 3.936028 3.547944 13 H 3.397876 4.143337 3.882566 4.834786 3.606439 14 C 3.066245 3.923602 2.723921 3.457139 2.130215 15 H 3.875633 4.840433 3.407649 4.182976 2.401156 16 H 3.381102 4.058255 2.796204 3.189144 2.407371 6 7 8 9 10 6 H 0.000000 7 H 1.848958 0.000000 8 C 2.682758 3.915323 0.000000 9 H 2.089527 3.712773 1.103241 0.000000 10 H 3.735615 4.997442 1.098741 1.853973 0.000000 11 C 2.921924 3.680737 2.108120 2.365696 2.572554 12 H 3.790539 4.311324 2.393201 3.046138 2.568171 13 H 3.302266 4.419891 2.385693 2.346155 2.576165 14 C 2.357058 2.587495 2.895916 2.895762 3.682746 15 H 2.279216 2.637348 3.534055 3.188404 4.342166 16 H 3.023074 2.537263 3.596436 3.794059 4.379146 11 12 13 14 15 11 C 0.000000 12 H 1.100329 0.000000 13 H 1.100399 1.854197 0.000000 14 C 1.381580 2.149008 2.159749 0.000000 15 H 2.149008 3.100057 2.484449 1.099869 0.000000 16 H 2.155518 2.477579 3.098514 1.099329 1.863335 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 -1.282205 -0.664003 -0.279086 2 1 0 -1.891825 -1.175362 -1.040789 3 6 0 -1.229169 0.732761 -0.291886 4 1 0 -1.805055 1.269234 -1.063237 5 6 0 -0.340333 1.433376 0.502704 6 1 0 -0.042193 1.075412 1.497102 7 1 0 -0.197804 2.511030 0.342359 8 6 0 -0.424620 -1.393675 0.520088 9 1 0 -0.119921 -1.012632 1.509587 10 1 0 -0.349049 -2.483733 0.404788 11 6 0 1.418450 -0.739291 -0.266706 12 1 0 1.213692 -1.251742 -1.218647 13 1 0 1.960150 -1.343938 0.476154 14 6 0 1.492638 0.639996 -0.237958 15 1 0 2.041381 1.137203 0.575293 16 1 0 1.382059 1.219539 -1.165550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810850 3.8562709 2.4531751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2095841276 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=879586. SCF Done: E(RAM1) = 0.111860183787 A.U. after 16 cycles Convg = 0.3201D-08 -V/T = 1.0021 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 0.001297311 -0.001657929 0.000125010 2 1 -0.000071308 -0.000086851 0.000022055 3 6 -0.001619155 -0.001812366 -0.000559289 4 1 0.000295115 -0.000089182 -0.000029192 5 6 0.002049372 0.000853151 0.002829420 6 1 -0.001567032 0.000905486 -0.000441980 7 1 -0.000037222 -0.000169515 -0.000001343 8 6 -0.002577374 0.000558017 -0.002707740 9 1 0.000869017 0.000963524 0.000371086 10 1 0.000418716 -0.000157656 0.000241923 11 6 0.002656987 0.002322437 0.000893524 12 1 0.000648983 0.000233229 -0.000187617 13 1 -0.001184720 -0.000696077 -0.000047435 14 6 -0.001467437 -0.000124660 -0.000457052 15 1 0.000953602 -0.000879210 -0.000026670 16 1 -0.000664855 -0.000162398 -0.000024700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829420 RMS 0.001152521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002424675 RMS 0.000577183 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 14 15 16 17 18 19 Eigenvalues --- -0.13379 0.00001 0.00886 0.00978 0.01297 Eigenvalues --- 0.01480 0.01591 0.01872 0.02021 0.02399 Eigenvalues --- 0.02603 0.02637 0.03372 0.03761 0.04360 Eigenvalues --- 0.04801 0.05035 0.05246 0.05504 0.05973 Eigenvalues --- 0.06572 0.07475 0.08426 0.10503 0.11632 Eigenvalues --- 0.11854 0.12416 0.14297 0.31390 0.31711 Eigenvalues --- 0.32910 0.35496 0.35559 0.36713 0.36754 Eigenvalues --- 0.38981 0.39242 0.42552 0.42815 0.47702 Eigenvalues --- 0.72236 0.736961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 D43 1 0.53395 0.52780 -0.19545 -0.18009 0.17821 A17 R2 D39 R13 A19 1 -0.17485 0.16894 -0.16204 0.13966 -0.13716 RFO step: Lambda0=6.830230243D-09 Lambda=-3.86932486D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01389202 RMS(Int)= 0.00017853 Iteration 2 RMS(Cart)= 0.00017220 RMS(Int)= 0.00005298 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08154 -0.00003 0.00000 0.00071 0.00071 2.08226 R2 2.64152 0.00002 0.00000 -0.00112 -0.00113 2.64039 R3 2.60930 0.00200 0.00000 0.00407 0.00408 2.61337 R4 2.08250 0.00006 0.00000 -0.00028 -0.00028 2.08222 R5 2.61320 -0.00242 0.00000 -0.00301 -0.00303 2.61017 R6 2.07513 0.00119 0.00000 0.00557 0.00556 2.08069 R7 2.07643 0.00016 0.00000 0.00030 0.00030 2.07674 R8 4.02552 -0.00005 0.00000 -0.01568 -0.01571 4.00981 R9 4.45419 0.00049 0.00000 0.02790 0.02791 4.48211 R10 2.08482 -0.00109 0.00000 -0.00485 -0.00485 2.07997 R11 2.07632 -0.00009 0.00000 0.00054 0.00054 2.07686 R12 3.98377 0.00025 0.00000 0.01774 0.01776 4.00153 R13 4.47052 0.00009 0.00000 0.01749 0.01751 4.48803 R14 2.07932 0.00031 0.00000 -0.00167 -0.00167 2.07765 R15 2.07945 -0.00016 0.00000 -0.00035 -0.00035 2.07910 R16 2.61081 0.00143 0.00000 0.00422 0.00423 2.61503 R17 2.07845 0.00022 0.00000 0.00089 0.00089 2.07934 R18 2.07743 -0.00029 0.00000 0.00043 0.00043 2.07786 A1 2.06980 -0.00052 0.00000 -0.00368 -0.00371 2.06609 A2 2.09283 -0.00044 0.00000 -0.00552 -0.00555 2.08729 A3 2.10573 0.00101 0.00000 0.01055 0.01057 2.11630 A4 2.06352 0.00048 0.00000 0.00328 0.00323 2.06675 A5 2.12397 -0.00086 0.00000 -0.00989 -0.00992 2.11404 A6 2.08454 0.00034 0.00000 0.00417 0.00412 2.08866 A7 2.12903 -0.00036 0.00000 -0.01299 -0.01310 2.11593 A8 2.09027 -0.00012 0.00000 0.00323 0.00318 2.09345 A9 1.73614 0.00057 0.00000 0.00143 0.00146 1.73760 A10 2.00054 0.00029 0.00000 0.00256 0.00250 2.00304 A11 1.53061 0.00001 0.00000 0.02102 0.02109 1.55170 A12 1.77514 -0.00012 0.00000 -0.00387 -0.00385 1.77128 A13 2.10381 0.00026 0.00000 0.01413 0.01413 2.11793 A14 2.10163 0.00014 0.00000 -0.00881 -0.00893 2.09270 A15 1.73447 -0.00049 0.00000 -0.00620 -0.00614 1.72833 A16 2.00180 -0.00017 0.00000 0.00083 0.00082 2.00261 A17 1.55687 0.00020 0.00000 0.00215 0.00215 1.55901 A18 1.78100 -0.00024 0.00000 -0.00888 -0.00901 1.77199 A19 1.58643 0.00116 0.00000 0.00805 0.00807 1.59450 A20 1.57866 -0.00020 0.00000 -0.00925 -0.00952 1.56914 A21 1.92738 -0.00121 0.00000 -0.01217 -0.01216 1.91522 A22 2.00396 0.00019 0.00000 0.01104 0.01106 2.01502 A23 2.08627 -0.00005 0.00000 0.00862 0.00865 2.09492 A24 2.10376 0.00003 0.00000 -0.01255 -0.01274 2.09102 A25 1.91012 0.00080 0.00000 0.01135 0.01135 1.92148 A26 1.57464 0.00020 0.00000 0.00161 0.00150 1.57614 A27 1.58128 -0.00100 0.00000 -0.00303 -0.00305 1.57823 A28 2.08689 0.00015 0.00000 0.00796 0.00789 2.09478 A29 2.09826 0.00021 0.00000 -0.00170 -0.00169 2.09657 A30 2.02168 -0.00041 0.00000 -0.01137 -0.01137 2.01031 D1 0.00491 -0.00042 0.00000 -0.01123 -0.01124 -0.00633 D2 -2.97572 -0.00018 0.00000 0.00578 0.00576 -2.96996 D3 2.96217 -0.00022 0.00000 -0.00355 -0.00353 2.95863 D4 -0.01846 0.00002 0.00000 0.01346 0.01346 -0.00500 D5 -2.71622 -0.00033 0.00000 0.00125 0.00124 -2.71498 D6 -0.00500 0.00026 0.00000 0.01798 0.01795 0.01294 D7 1.91504 -0.00032 0.00000 -0.00056 -0.00052 1.91452 D8 0.61213 -0.00052 0.00000 -0.00676 -0.00678 0.60535 D9 -2.95984 0.00007 0.00000 0.00998 0.00993 -2.94991 D10 -1.03980 -0.00052 0.00000 -0.00856 -0.00854 -1.04834 D11 -0.58418 -0.00051 0.00000 -0.02691 -0.02685 -0.61103 D12 2.95249 -0.00001 0.00000 -0.00601 -0.00602 2.94647 D13 1.04283 -0.00021 0.00000 -0.00349 -0.00353 1.03931 D14 2.72027 -0.00028 0.00000 -0.00960 -0.00954 2.71073 D15 -0.02625 0.00021 0.00000 0.01130 0.01129 -0.01496 D16 -1.93590 0.00002 0.00000 0.01382 0.01378 -1.92212 D17 -0.85969 0.00005 0.00000 -0.01403 -0.01407 -0.87376 D18 -2.98284 -0.00038 0.00000 -0.02585 -0.02589 -3.00873 D19 1.27859 0.00004 0.00000 -0.01447 -0.01451 1.26408 D20 1.27057 -0.00028 0.00000 -0.02354 -0.02351 1.24706 D21 -0.85257 -0.00071 0.00000 -0.03535 -0.03533 -0.88791 D22 -2.87433 -0.00029 0.00000 -0.02397 -0.02395 -2.89828 D23 -3.01113 0.00002 0.00000 -0.01672 -0.01671 -3.02784 D24 1.14891 -0.00041 0.00000 -0.02853 -0.02854 1.12038 D25 -0.87285 0.00000 0.00000 -0.01715 -0.01715 -0.89000 D26 -1.18334 -0.00019 0.00000 -0.02185 -0.02186 -1.20520 D27 3.09569 -0.00040 0.00000 -0.03283 -0.03281 3.06288 D28 0.94833 -0.00003 0.00000 -0.01185 -0.01190 0.93643 D29 2.99065 -0.00046 0.00000 -0.03610 -0.03610 2.95455 D30 0.98649 -0.00066 0.00000 -0.04708 -0.04705 0.93944 D31 -1.16086 -0.00029 0.00000 -0.02610 -0.02614 -1.18700 D32 0.98172 -0.00031 0.00000 -0.03669 -0.03666 0.94506 D33 -1.02244 -0.00051 0.00000 -0.04767 -0.04761 -1.07005 D34 3.11339 -0.00015 0.00000 -0.02669 -0.02670 3.08669 D35 -0.04837 -0.00113 0.00000 0.01047 0.01049 -0.03788 D36 1.72885 -0.00028 0.00000 0.02371 0.02379 1.75264 D37 -1.83943 -0.00051 0.00000 0.00745 0.00750 -1.83193 D38 1.75473 -0.00050 0.00000 0.01691 0.01688 1.77161 D39 -2.75123 0.00035 0.00000 0.03015 0.03018 -2.72105 D40 -0.03632 0.00012 0.00000 0.01389 0.01389 -0.02244 D41 -1.85072 -0.00006 0.00000 0.03724 0.03715 -1.81357 D42 -0.07349 0.00080 0.00000 0.05047 0.05044 -0.02305 D43 2.64141 0.00056 0.00000 0.03422 0.03415 2.67556 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.040349 0.001800 NO RMS Displacement 0.013899 0.001200 NO Predicted change in Energy=-1.990256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041260 0.687187 0.539656 2 1 0 0.118892 1.210131 1.496225 3 6 0 -0.031396 -0.710008 0.536857 4 1 0 0.142135 -1.235048 1.489918 5 6 0 -0.024221 -1.421593 -0.646964 6 1 0 -0.565311 -1.058648 -1.534554 7 1 0 0.168028 -2.503548 -0.635507 8 6 0 -0.038286 1.407124 -0.641105 9 1 0 -0.564544 1.041517 -1.536015 10 1 0 0.135440 2.492144 -0.620819 11 6 0 1.784627 0.701851 -1.455630 12 1 0 2.363638 1.228347 -0.683407 13 1 0 1.592999 1.274313 -2.375429 14 6 0 1.775947 -0.681461 -1.491987 15 1 0 1.556389 -1.206060 -2.433974 16 1 0 2.364406 -1.256375 -0.762454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101882 0.000000 3 C 1.397232 2.151722 0.000000 4 H 2.152119 2.445298 1.101864 0.000000 5 C 2.419774 3.397015 1.381245 2.151450 0.000000 6 H 2.761325 3.847222 2.167340 3.111113 1.101056 7 H 3.406699 4.282302 2.151974 2.475316 1.098962 8 C 1.382937 2.152136 2.422786 3.399247 2.828758 9 H 2.169743 3.112876 2.765663 3.852066 2.673812 10 H 2.153090 2.475016 3.409080 4.283365 3.917080 11 C 2.704670 3.427312 3.043237 3.889165 2.904287 12 H 2.751776 3.128899 3.313979 3.965694 3.567265 13 H 3.393117 4.143286 3.880413 4.831439 3.587604 14 C 3.050084 3.905555 2.717262 3.444932 2.121901 15 H 3.870315 4.832270 3.404845 4.171076 2.395451 16 H 3.355615 4.028351 2.779675 3.164193 2.397118 6 7 8 9 10 6 H 0.000000 7 H 1.853054 0.000000 8 C 2.675078 3.916115 0.000000 9 H 2.100166 3.730290 1.100673 0.000000 10 H 3.732840 4.995820 1.099028 1.852534 0.000000 11 C 2.937311 3.682469 2.117516 2.374961 2.573301 12 H 3.812289 4.330132 2.408940 3.055503 2.562414 13 H 3.287565 4.396602 2.384662 2.326758 2.585778 14 C 2.371829 2.576619 2.894414 2.906628 3.677223 15 H 2.309177 2.616392 3.547689 3.218118 4.356987 16 H 3.036194 2.528959 3.589134 3.802296 4.363456 11 12 13 14 15 11 C 0.000000 12 H 1.099446 0.000000 13 H 1.100212 1.859822 0.000000 14 C 1.383816 2.155586 2.153832 0.000000 15 H 2.156240 3.105233 2.481334 1.100340 0.000000 16 H 2.156684 2.485980 3.098571 1.099559 1.857257 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 1.245956 0.713724 -0.282545 2 1 0 1.828947 1.249693 -1.048707 3 6 0 1.263154 -0.683373 -0.291710 4 1 0 1.853947 -1.195399 -1.068174 5 6 0 0.403295 -1.413245 0.505639 6 1 0 0.113305 -1.058370 1.506785 7 1 0 0.301152 -2.496873 0.353862 8 6 0 0.364605 1.415213 0.519731 9 1 0 0.072699 1.041395 1.512974 10 1 0 0.241270 2.498513 0.381482 11 6 0 -1.458428 0.678100 -0.265819 12 1 0 -1.295339 1.210319 -1.213935 13 1 0 -2.013412 1.238248 0.501445 14 6 0 -1.453498 -0.705439 -0.238535 15 1 0 -1.985394 -1.242206 0.561288 16 1 0 -1.307677 -1.275198 -1.167588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739716 3.8580949 2.4542918 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1875401601 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=879586. SCF Done: E(RAM1) = 0.111684175098 A.U. after 16 cycles Convg = 0.4870D-08 -V/T = 1.0021 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 -0.000284482 0.000648729 -0.000466278 2 1 0.000068103 0.000021749 -0.000046407 3 6 0.000140807 0.000602563 0.000304035 4 1 -0.000026054 0.000034066 0.000013823 5 6 -0.000028705 -0.000566129 -0.000882091 6 1 0.000290514 0.000015591 0.000113022 7 1 -0.000103442 -0.000017127 -0.000109591 8 6 0.000505663 -0.000464586 0.001015607 9 1 0.000190614 -0.000171679 0.000064255 10 1 -0.000119647 -0.000029014 -0.000000211 11 6 -0.000761094 -0.001255704 -0.000453424 12 1 0.000101559 0.000029003 -0.000148260 13 1 0.000024281 0.000265329 0.000081917 14 6 -0.000170710 0.000473468 0.000347683 15 1 0.000196244 0.000234892 -0.000007648 16 1 -0.000023652 0.000178851 0.000173567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255704 RMS 0.000382286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010106 RMS 0.000200223 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 14 15 16 17 18 19 20 Eigenvalues --- -0.13354 0.00041 0.00897 0.01014 0.01328 Eigenvalues --- 0.01495 0.01761 0.01888 0.02019 0.02436 Eigenvalues --- 0.02593 0.02718 0.03360 0.03774 0.04507 Eigenvalues --- 0.04800 0.05029 0.05245 0.05498 0.05984 Eigenvalues --- 0.06569 0.07425 0.08405 0.10471 0.11645 Eigenvalues --- 0.11825 0.12394 0.14391 0.31358 0.31619 Eigenvalues --- 0.32977 0.35503 0.35608 0.36712 0.36756 Eigenvalues --- 0.38989 0.39242 0.42553 0.42813 0.47762 Eigenvalues --- 0.72537 0.737241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 D43 1 0.53375 0.52721 -0.19494 -0.18016 0.17806 A17 R2 D39 R13 R9 1 -0.17465 0.16908 -0.16274 0.14070 0.13808 RFO step: Lambda0=2.646675740D-09 Lambda=-1.85804046D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.03257408 RMS(Int)= 0.00060825 Iteration 2 RMS(Cart)= 0.00073735 RMS(Int)= 0.00020841 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00002 0.00000 -0.00013 -0.00013 2.08213 R2 2.64039 -0.00004 0.00000 0.00084 0.00101 2.64139 R3 2.61337 -0.00101 0.00000 -0.00429 -0.00422 2.60916 R4 2.08222 -0.00001 0.00000 0.00018 0.00018 2.08240 R5 2.61017 0.00078 0.00000 0.00289 0.00298 2.61316 R6 2.08069 -0.00016 0.00000 -0.00031 -0.00030 2.08040 R7 2.07674 0.00000 0.00000 -0.00013 -0.00013 2.07661 R8 4.00981 -0.00014 0.00000 -0.00632 -0.00636 4.00346 R9 4.48211 -0.00016 0.00000 0.01390 0.01388 4.49599 R10 2.07997 0.00003 0.00000 0.00009 0.00007 2.08004 R11 2.07686 -0.00005 0.00000 -0.00031 -0.00031 2.07655 R12 4.00153 -0.00004 0.00000 0.00444 0.00435 4.00588 R13 4.48803 -0.00025 0.00000 -0.00460 -0.00456 4.48346 R14 2.07765 -0.00004 0.00000 0.00054 0.00054 2.07819 R15 2.07910 0.00007 0.00000 0.00042 0.00042 2.07952 R16 2.61503 -0.00092 0.00000 -0.00481 -0.00498 2.61006 R17 2.07934 -0.00014 0.00000 -0.00034 -0.00034 2.07900 R18 2.07786 0.00001 0.00000 0.00015 0.00015 2.07801 A1 2.06609 0.00013 0.00000 0.00029 0.00035 2.06644 A2 2.08729 0.00006 0.00000 0.00154 0.00161 2.08889 A3 2.11630 -0.00021 0.00000 -0.00232 -0.00248 2.11381 A4 2.06675 -0.00011 0.00000 -0.00179 -0.00175 2.06500 A5 2.11404 0.00016 0.00000 0.00359 0.00345 2.11749 A6 2.08866 -0.00005 0.00000 -0.00219 -0.00211 2.08655 A7 2.11593 -0.00003 0.00000 -0.00270 -0.00271 2.11322 A8 2.09345 0.00011 0.00000 0.00088 0.00096 2.09441 A9 1.73760 -0.00023 0.00000 -0.00724 -0.00761 1.72999 A10 2.00304 -0.00005 0.00000 0.00070 0.00067 2.00371 A11 1.55170 0.00002 0.00000 0.01055 0.01058 1.56228 A12 1.77128 0.00013 0.00000 -0.00001 0.00025 1.77153 A13 2.11793 -0.00003 0.00000 -0.00576 -0.00577 2.11216 A14 2.09270 -0.00007 0.00000 0.00143 0.00150 2.09420 A15 1.72833 0.00019 0.00000 0.01293 0.01248 1.74081 A16 2.00261 0.00005 0.00000 0.00102 0.00098 2.00359 A17 1.55901 -0.00012 0.00000 -0.00462 -0.00455 1.55446 A18 1.77199 0.00006 0.00000 -0.00112 -0.00087 1.77112 A19 1.59450 -0.00022 0.00000 -0.01422 -0.01380 1.58070 A20 1.56914 0.00004 0.00000 0.00330 0.00366 1.57279 A21 1.91522 0.00022 0.00000 0.00784 0.00680 1.92201 A22 2.01502 -0.00011 0.00000 -0.00622 -0.00627 2.00875 A23 2.09492 0.00002 0.00000 0.00079 0.00086 2.09578 A24 2.09102 0.00007 0.00000 0.00604 0.00610 2.09712 A25 1.92148 -0.00002 0.00000 -0.00359 -0.00462 1.91686 A26 1.57614 -0.00003 0.00000 -0.00826 -0.00788 1.56827 A27 1.57823 0.00019 0.00000 0.01542 0.01586 1.59408 A28 2.09478 -0.00009 0.00000 -0.00245 -0.00239 2.09239 A29 2.09657 -0.00009 0.00000 -0.00229 -0.00225 2.09432 A30 2.01031 0.00013 0.00000 0.00368 0.00367 2.01398 D1 -0.00633 0.00009 0.00000 0.01167 0.01165 0.00532 D2 -2.96996 0.00009 0.00000 0.01438 0.01446 -2.95549 D3 2.95863 0.00003 0.00000 0.00860 0.00846 2.96709 D4 -0.00500 0.00003 0.00000 0.01131 0.01127 0.00628 D5 -2.71498 0.00005 0.00000 0.00857 0.00844 -2.70654 D6 0.01294 -0.00009 0.00000 -0.00053 -0.00049 0.01246 D7 1.91452 0.00008 0.00000 0.00721 0.00735 1.92186 D8 0.60535 0.00010 0.00000 0.01180 0.01180 0.61716 D9 -2.94991 -0.00003 0.00000 0.00271 0.00288 -2.94704 D10 -1.04834 0.00013 0.00000 0.01044 0.01071 -1.03763 D11 -0.61103 0.00008 0.00000 -0.00370 -0.00376 -0.61479 D12 2.94647 0.00000 0.00000 -0.00076 -0.00092 2.94555 D13 1.03931 -0.00004 0.00000 0.00376 0.00350 1.04281 D14 2.71073 0.00009 0.00000 -0.00101 -0.00096 2.70977 D15 -0.01496 0.00001 0.00000 0.00194 0.00189 -0.01307 D16 -1.92212 -0.00004 0.00000 0.00646 0.00631 -1.91581 D17 -0.87376 0.00000 0.00000 -0.05951 -0.05940 -0.93316 D18 -3.00873 0.00011 0.00000 -0.05237 -0.05235 -3.06108 D19 1.26408 -0.00002 0.00000 -0.05611 -0.05602 1.20806 D20 1.24706 -0.00004 0.00000 -0.06088 -0.06085 1.18622 D21 -0.88791 0.00007 0.00000 -0.05374 -0.05380 -0.94171 D22 -2.89828 -0.00006 0.00000 -0.05748 -0.05747 -2.95575 D23 -3.02784 -0.00008 0.00000 -0.05788 -0.05783 -3.08567 D24 1.12038 0.00004 0.00000 -0.05075 -0.05079 1.06959 D25 -0.89000 -0.00010 0.00000 -0.05449 -0.05446 -0.94446 D26 -1.20520 0.00002 0.00000 -0.06098 -0.06104 -1.26624 D27 3.06288 0.00013 0.00000 -0.05471 -0.05473 3.00815 D28 0.93643 0.00000 0.00000 -0.06437 -0.06448 0.87196 D29 2.95455 0.00006 0.00000 -0.05539 -0.05538 2.89917 D30 0.93944 0.00017 0.00000 -0.04911 -0.04907 0.89037 D31 -1.18700 0.00003 0.00000 -0.05878 -0.05882 -1.24582 D32 0.94506 0.00003 0.00000 -0.05532 -0.05532 0.88974 D33 -1.07005 0.00014 0.00000 -0.04904 -0.04901 -1.11906 D34 3.08669 0.00000 0.00000 -0.05871 -0.05876 3.02793 D35 -0.03788 0.00038 0.00000 0.07574 0.07575 0.03787 D36 1.75264 0.00028 0.00000 0.06167 0.06159 1.81422 D37 -1.83193 0.00020 0.00000 0.05986 0.06002 -1.77191 D38 1.77161 0.00025 0.00000 0.06353 0.06339 1.83500 D39 -2.72105 0.00015 0.00000 0.04946 0.04922 -2.67183 D40 -0.02244 0.00008 0.00000 0.04765 0.04766 0.02522 D41 -1.81357 0.00016 0.00000 0.06352 0.06361 -1.74996 D42 -0.02305 0.00006 0.00000 0.04945 0.04944 0.02639 D43 2.67556 -0.00002 0.00000 0.04764 0.04787 2.72344 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.113574 0.001800 NO RMS Displacement 0.032561 0.001200 NO Predicted change in Energy=-8.411902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036786 0.682028 0.548108 2 1 0 0.133307 1.191290 1.510249 3 6 0 -0.040545 -0.715577 0.527245 4 1 0 0.121802 -1.252924 1.475512 5 6 0 -0.029286 -1.416777 -0.664558 6 1 0 -0.562223 -1.039539 -1.550925 7 1 0 0.152987 -2.500448 -0.662783 8 6 0 -0.029086 1.413016 -0.623193 9 1 0 -0.571658 1.062184 -1.514315 10 1 0 0.157768 2.495481 -0.593858 11 6 0 1.772390 0.697077 -1.480948 12 1 0 2.360883 1.262117 -0.743508 13 1 0 1.546925 1.238676 -2.411963 14 6 0 1.788772 -0.683950 -1.468194 15 1 0 1.600389 -1.242988 -2.396815 16 1 0 2.371846 -1.219795 -0.705243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101814 0.000000 3 C 1.397766 2.152362 0.000000 4 H 2.151573 2.444487 1.101957 0.000000 5 C 2.423963 3.399740 1.382824 2.151644 0.000000 6 H 2.765107 3.851122 2.166999 3.110103 1.100898 7 H 3.410341 4.283851 2.153923 2.475802 1.098895 8 C 1.380706 2.151071 2.419617 3.396257 2.830096 9 H 2.164301 3.108316 2.758710 3.844434 2.676098 10 H 2.151871 2.475636 3.406918 4.281836 3.917365 11 C 2.718531 3.446462 3.052075 3.907377 2.894980 12 H 2.784527 3.169626 3.360497 4.032736 3.591046 13 H 3.402942 4.169449 3.870156 4.832339 3.548140 14 C 3.043687 3.889500 2.707245 3.430441 2.118538 15 H 3.880541 4.831479 3.394253 4.145025 2.384693 16 H 3.315016 3.966459 2.755521 3.133606 2.409543 6 7 8 9 10 6 H 0.000000 7 H 1.853261 0.000000 8 C 2.675808 3.917897 0.000000 9 H 2.102063 3.733974 1.100712 0.000000 10 H 3.732389 4.996407 1.098866 1.853010 0.000000 11 C 2.910524 3.676415 2.119819 2.372547 2.574527 12 H 3.807110 4.363280 2.397749 3.038736 2.529287 13 H 3.221825 4.357033 2.390378 2.307665 2.610521 14 C 2.379173 2.573742 2.901018 2.936450 3.678779 15 H 2.331054 2.585159 3.585427 3.287919 4.394082 16 H 3.058829 2.562267 3.564114 3.811331 4.326410 11 12 13 14 15 11 C 0.000000 12 H 1.099733 0.000000 13 H 1.100433 1.856561 0.000000 14 C 1.381183 2.153987 2.155383 0.000000 15 H 2.152266 3.096341 2.482286 1.100158 0.000000 16 H 2.153013 2.482231 3.104427 1.099637 1.859328 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 1.256994 0.696334 -0.290665 2 1 0 1.842878 1.214149 -1.066939 3 6 0 1.254759 -0.701398 -0.281154 4 1 0 1.843605 -1.230264 -1.047880 5 6 0 0.378618 -1.413459 0.517312 6 1 0 0.088373 -1.043680 1.512801 7 1 0 0.264111 -2.497289 0.376705 8 6 0 0.387541 1.416592 0.504085 9 1 0 0.105833 1.058299 1.506000 10 1 0 0.273843 2.499052 0.352896 11 6 0 -1.461006 0.690671 -0.237228 12 1 0 -1.324806 1.261704 -1.167165 13 1 0 -1.994312 1.224023 0.564066 14 6 0 -1.452417 -0.690201 -0.265255 15 1 0 -2.000913 -1.257462 0.501370 16 1 0 -1.285555 -1.219767 -1.214423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768178 3.8570391 2.4527552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1913807064 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=879586. SCF Done: E(RAM1) = 0.111699966370 A.U. after 14 cycles Convg = 0.3337D-08 -V/T = 1.0021 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 0.000351607 -0.001526253 0.000816425 2 1 -0.000044324 -0.000058758 0.000078383 3 6 0.000309216 -0.000346341 -0.000081487 4 1 0.000028563 0.000000165 -0.000009637 5 6 -0.000185843 0.000922489 0.000917690 6 1 0.000589259 0.000027716 -0.000167761 7 1 -0.000104288 0.000039382 0.000049072 8 6 -0.000600449 0.000922067 -0.001013569 9 1 0.000339187 -0.000018168 -0.000384252 10 1 -0.000019262 0.000079679 -0.000113491 11 6 -0.000147629 0.002492933 0.000332793 12 1 -0.000127467 -0.000056762 0.000259087 13 1 0.000308107 -0.000311214 -0.000169533 14 6 -0.000626672 -0.001703522 -0.000385135 15 1 -0.000119424 -0.000338649 0.000013845 16 1 0.000049417 -0.000124763 -0.000142431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492933 RMS 0.000616754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001934042 RMS 0.000325665 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 14 15 16 17 18 19 20 21 Eigenvalues --- -0.13373 0.00156 0.00937 0.01009 0.01359 Eigenvalues --- 0.01555 0.01844 0.01883 0.01998 0.02413 Eigenvalues --- 0.02592 0.02722 0.03355 0.03784 0.04546 Eigenvalues --- 0.04810 0.05027 0.05237 0.05498 0.06003 Eigenvalues --- 0.06569 0.07414 0.08400 0.10431 0.11641 Eigenvalues --- 0.11817 0.12399 0.14415 0.31354 0.31590 Eigenvalues --- 0.33015 0.35503 0.35633 0.36711 0.36753 Eigenvalues --- 0.38991 0.39242 0.42554 0.42814 0.47776 Eigenvalues --- 0.72623 0.737281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 A17 1 0.53053 0.52844 -0.19569 -0.18223 -0.17891 D43 R2 D39 D38 A19 1 0.17430 0.16929 -0.16534 -0.14161 -0.13366 RFO step: Lambda0=2.599254672D-06 Lambda=-9.24138893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01554576 RMS(Int)= 0.00014049 Iteration 2 RMS(Cart)= 0.00016490 RMS(Int)= 0.00004655 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08213 0.00003 0.00000 0.00005 0.00005 2.08218 R2 2.64139 -0.00042 0.00000 -0.00089 -0.00085 2.64054 R3 2.60916 0.00165 0.00000 0.00180 0.00181 2.61096 R4 2.08240 0.00000 0.00000 -0.00020 -0.00020 2.08219 R5 2.61316 -0.00074 0.00000 -0.00182 -0.00179 2.61136 R6 2.08040 0.00004 0.00000 -0.00026 -0.00025 2.08014 R7 2.07661 -0.00006 0.00000 0.00000 0.00000 2.07661 R8 4.00346 -0.00012 0.00000 0.00133 0.00133 4.00478 R9 4.49599 -0.00040 0.00000 -0.01758 -0.01759 4.47840 R10 2.08004 0.00019 0.00000 -0.00016 -0.00017 2.07988 R11 2.07655 0.00007 0.00000 0.00004 0.00004 2.07660 R12 4.00588 -0.00013 0.00000 0.00046 0.00043 4.00631 R13 4.48346 -0.00009 0.00000 -0.00905 -0.00903 4.47444 R14 2.07819 0.00008 0.00000 -0.00025 -0.00025 2.07795 R15 2.07952 -0.00007 0.00000 -0.00048 -0.00048 2.07903 R16 2.61006 0.00193 0.00000 0.00396 0.00392 2.61398 R17 2.07900 0.00018 0.00000 0.00009 0.00009 2.07909 R18 2.07801 -0.00001 0.00000 0.00000 0.00000 2.07801 A1 2.06644 -0.00020 0.00000 0.00003 0.00005 2.06650 A2 2.08889 -0.00007 0.00000 -0.00059 -0.00057 2.08833 A3 2.11381 0.00030 0.00000 0.00105 0.00100 2.11481 A4 2.06500 0.00011 0.00000 0.00150 0.00151 2.06652 A5 2.11749 -0.00018 0.00000 -0.00242 -0.00246 2.11502 A6 2.08655 0.00009 0.00000 0.00160 0.00162 2.08817 A7 2.11322 0.00020 0.00000 0.00381 0.00379 2.11701 A8 2.09441 -0.00019 0.00000 -0.00010 -0.00008 2.09433 A9 1.72999 0.00028 0.00000 0.00244 0.00237 1.73236 A10 2.00371 -0.00002 0.00000 -0.00170 -0.00171 2.00199 A11 1.56228 -0.00017 0.00000 -0.01006 -0.01005 1.55223 A12 1.77153 -0.00011 0.00000 0.00237 0.00242 1.77395 A13 2.11216 0.00009 0.00000 0.00503 0.00498 2.11714 A14 2.09420 0.00015 0.00000 0.00001 0.00003 2.09423 A15 1.74081 -0.00027 0.00000 -0.00727 -0.00737 1.73344 A16 2.00359 -0.00011 0.00000 -0.00109 -0.00111 2.00248 A17 1.55446 -0.00003 0.00000 -0.00505 -0.00502 1.54944 A18 1.77112 0.00000 0.00000 0.00304 0.00310 1.77422 A19 1.58070 0.00024 0.00000 0.00527 0.00536 1.58606 A20 1.57279 0.00017 0.00000 0.00069 0.00077 1.57356 A21 1.92201 -0.00033 0.00000 -0.00350 -0.00372 1.91829 A22 2.00875 0.00013 0.00000 0.00336 0.00334 2.01209 A23 2.09578 -0.00005 0.00000 -0.00108 -0.00107 2.09471 A24 2.09712 -0.00009 0.00000 -0.00290 -0.00288 2.09424 A25 1.91686 -0.00006 0.00000 0.00215 0.00192 1.91878 A26 1.56827 0.00016 0.00000 0.00452 0.00460 1.57287 A27 1.59408 -0.00022 0.00000 -0.00706 -0.00697 1.58711 A28 2.09239 0.00010 0.00000 0.00134 0.00136 2.09375 A29 2.09432 0.00009 0.00000 0.00000 0.00001 2.09432 A30 2.01398 -0.00015 0.00000 -0.00132 -0.00132 2.01266 D1 0.00532 -0.00007 0.00000 -0.00519 -0.00520 0.00012 D2 -2.95549 -0.00025 0.00000 -0.00970 -0.00969 -2.96518 D3 2.96709 0.00011 0.00000 -0.00212 -0.00215 2.96494 D4 0.00628 -0.00007 0.00000 -0.00663 -0.00664 -0.00036 D5 -2.70654 -0.00024 0.00000 -0.01217 -0.01222 -2.71875 D6 0.01246 0.00008 0.00000 -0.00160 -0.00159 0.01086 D7 1.92186 -0.00005 0.00000 -0.00280 -0.00276 1.91910 D8 0.61716 -0.00040 0.00000 -0.01534 -0.01536 0.60180 D9 -2.94704 -0.00009 0.00000 -0.00478 -0.00474 -2.95177 D10 -1.03763 -0.00022 0.00000 -0.00597 -0.00591 -1.04353 D11 -0.61479 0.00021 0.00000 0.01187 0.01186 -0.60294 D12 2.94555 0.00021 0.00000 0.00671 0.00668 2.95222 D13 1.04281 0.00023 0.00000 0.00225 0.00219 1.04500 D14 2.70977 0.00003 0.00000 0.00732 0.00733 2.71710 D15 -0.01307 0.00003 0.00000 0.00216 0.00215 -0.01092 D16 -1.91581 0.00005 0.00000 -0.00230 -0.00233 -1.91814 D17 -0.93316 -0.00009 0.00000 0.02517 0.02520 -0.90796 D18 -3.06108 -0.00026 0.00000 0.02132 0.02133 -3.03975 D19 1.20806 -0.00011 0.00000 0.02259 0.02262 1.23067 D20 1.18622 0.00010 0.00000 0.02741 0.02743 1.21365 D21 -0.94171 -0.00006 0.00000 0.02357 0.02355 -0.91815 D22 -2.95575 0.00009 0.00000 0.02484 0.02484 -2.93091 D23 -3.08567 0.00004 0.00000 0.02365 0.02366 -3.06201 D24 1.06959 -0.00012 0.00000 0.01980 0.01979 1.08938 D25 -0.94446 0.00002 0.00000 0.02107 0.02108 -0.92338 D26 -1.26624 -0.00001 0.00000 0.03102 0.03101 -1.23523 D27 3.00815 -0.00014 0.00000 0.02762 0.02762 3.03576 D28 0.87196 -0.00004 0.00000 0.03130 0.03128 0.90324 D29 2.89917 -0.00007 0.00000 0.02748 0.02747 2.92664 D30 0.89037 -0.00020 0.00000 0.02408 0.02407 0.91444 D31 -1.24582 -0.00010 0.00000 0.02777 0.02774 -1.21808 D32 0.88974 0.00005 0.00000 0.02946 0.02946 0.91920 D33 -1.11906 -0.00008 0.00000 0.02606 0.02606 -1.09300 D34 3.02793 0.00002 0.00000 0.02975 0.02973 3.05766 D35 0.03787 -0.00043 0.00000 -0.03507 -0.03507 0.00281 D36 1.81422 -0.00022 0.00000 -0.02733 -0.02735 1.78688 D37 -1.77191 -0.00015 0.00000 -0.02761 -0.02758 -1.79949 D38 1.83500 -0.00037 0.00000 -0.03134 -0.03137 1.80363 D39 -2.67183 -0.00016 0.00000 -0.02360 -0.02365 -2.69548 D40 0.02522 -0.00009 0.00000 -0.02388 -0.02388 0.00134 D41 -1.74996 -0.00038 0.00000 -0.03211 -0.03209 -1.78206 D42 0.02639 -0.00017 0.00000 -0.02437 -0.02437 0.00202 D43 2.72344 -0.00010 0.00000 -0.02466 -0.02460 2.69883 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.055254 0.001800 NO RMS Displacement 0.015562 0.001200 NO Predicted change in Energy=-4.587324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037571 0.684328 0.544992 2 1 0 0.128066 1.200308 1.504358 3 6 0 -0.033654 -0.712924 0.532473 4 1 0 0.134806 -1.245097 1.482466 5 6 0 -0.027945 -1.417765 -0.656115 6 1 0 -0.559561 -1.044509 -1.544792 7 1 0 0.154198 -2.501448 -0.651330 8 6 0 -0.035442 1.410012 -0.630750 9 1 0 -0.563677 1.049229 -1.526393 10 1 0 0.141048 2.494368 -0.606639 11 6 0 1.777437 0.699556 -1.469392 12 1 0 2.360610 1.246202 -0.714269 13 1 0 1.570185 1.255362 -2.395953 14 6 0 1.781750 -0.683662 -1.479087 15 1 0 1.579737 -1.227240 -2.414059 16 1 0 2.367496 -1.236848 -0.730698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397313 2.152015 0.000000 4 H 2.152034 2.445512 1.101849 0.000000 5 C 2.421062 3.397983 1.381874 2.151704 0.000000 6 H 2.761982 3.848292 2.168308 3.112341 1.100764 7 H 3.408391 4.283769 2.153021 2.476263 1.098895 8 C 1.381663 2.151604 2.420733 3.397686 2.827901 9 H 2.168081 3.112360 2.761347 3.847731 2.670290 10 H 2.152767 2.476100 3.408052 4.283456 3.916094 11 C 2.711500 3.437204 3.046739 3.897868 2.898943 12 H 2.766354 3.147803 3.335422 3.998301 3.578448 13 H 3.400017 4.158746 3.875839 4.832674 3.567445 14 C 3.046017 3.896788 2.709783 3.434884 2.119241 15 H 3.876307 4.832632 3.398471 4.155845 2.389833 16 H 3.332064 3.993777 2.763263 3.143735 2.403421 6 7 8 9 10 6 H 0.000000 7 H 1.852133 0.000000 8 C 2.671114 3.916109 0.000000 9 H 2.093823 3.726713 1.100624 0.000000 10 H 3.727551 4.996034 1.098889 1.852299 0.000000 11 C 2.917020 3.681109 2.120047 2.367770 2.577491 12 H 3.803225 4.349379 2.403097 3.041349 2.548717 13 H 3.248030 4.377483 2.391212 2.313438 2.603692 14 C 2.369865 2.576519 2.899196 2.916535 3.681432 15 H 2.316378 2.600573 3.569887 3.250306 4.380292 16 H 3.044241 2.550334 3.576307 3.801454 4.346773 11 12 13 14 15 11 C 0.000000 12 H 1.099602 0.000000 13 H 1.100176 1.858203 0.000000 14 C 1.383259 2.155088 2.155277 0.000000 15 H 2.155000 3.101123 2.482687 1.100208 0.000000 16 H 2.154878 2.483113 3.101595 1.099636 1.858591 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 1.254875 0.698346 -0.287389 2 1 0 1.842330 1.221980 -1.058596 3 6 0 1.254179 -0.698967 -0.287097 4 1 0 1.841203 -1.223532 -1.058009 5 6 0 0.383624 -1.413840 0.513321 6 1 0 0.089528 -1.046717 1.508514 7 1 0 0.272071 -2.497918 0.372252 8 6 0 0.384763 1.414061 0.512392 9 1 0 0.089117 1.047105 1.507033 10 1 0 0.273928 2.498115 0.370623 11 6 0 -1.456376 0.691797 -0.251246 12 1 0 -1.302655 1.243275 -1.190057 13 1 0 -2.000044 1.240294 0.532313 14 6 0 -1.455381 -0.691461 -0.253108 15 1 0 -2.000006 -1.242389 0.528121 16 1 0 -1.299572 -1.239834 -1.193432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759307 3.8587188 2.4549365 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2023413369 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=879586. SCF Done: E(RAM1) = 0.111655557118 A.U. after 13 cycles Convg = 0.6007D-08 -V/T = 1.0021 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 -0.000027888 0.000179309 0.000049062 2 1 -0.000009188 0.000005451 0.000001925 3 6 -0.000113601 -0.000331746 -0.000049282 4 1 0.000010544 -0.000000615 -0.000007349 5 6 0.000034536 -0.000073199 0.000120453 6 1 0.000028761 0.000059587 0.000037785 7 1 0.000020330 -0.000010747 0.000020572 8 6 0.000096185 0.000215242 -0.000017358 9 1 -0.000115057 -0.000035576 -0.000011077 10 1 0.000006609 0.000011865 -0.000011989 11 6 0.000063468 -0.000508092 -0.000015509 12 1 -0.000047738 -0.000010411 0.000022329 13 1 0.000025199 -0.000004307 -0.000013351 14 6 0.000048953 0.000548408 -0.000113706 15 1 0.000022411 -0.000033954 0.000015732 16 1 -0.000043526 -0.000011216 -0.000028238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548408 RMS 0.000132807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424071 RMS 0.000064097 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 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.13305 0.00125 0.00947 0.00987 0.01330 Eigenvalues --- 0.01617 0.01820 0.01936 0.02001 0.02593 Eigenvalues --- 0.02694 0.02953 0.03349 0.03694 0.04402 Eigenvalues --- 0.04855 0.04935 0.05145 0.05465 0.06026 Eigenvalues --- 0.06550 0.07222 0.08403 0.10458 0.11652 Eigenvalues --- 0.11841 0.12427 0.14536 0.31407 0.31667 Eigenvalues --- 0.33264 0.35520 0.35734 0.36716 0.36765 Eigenvalues --- 0.38994 0.39242 0.42582 0.42835 0.47759 Eigenvalues --- 0.72689 0.736991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 A11 D43 1 0.53858 0.52032 -0.19918 -0.18449 0.17630 A17 R2 D39 D38 R13 1 -0.17072 0.17032 -0.16449 -0.14243 0.13994 RFO step: Lambda0=4.344444993D-07 Lambda=-3.32398646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323033 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08216 R2 2.64054 0.00028 0.00000 0.00062 0.00062 2.64116 R3 2.61096 0.00010 0.00000 0.00045 0.00045 2.61142 R4 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R5 2.61136 -0.00009 0.00000 0.00002 0.00002 2.61139 R6 2.08014 -0.00001 0.00000 0.00006 0.00006 2.08020 R7 2.07661 0.00001 0.00000 0.00002 0.00002 2.07663 R8 4.00478 0.00009 0.00000 -0.00048 -0.00048 4.00430 R9 4.47840 -0.00002 0.00000 -0.00218 -0.00218 4.47621 R10 2.07988 0.00005 0.00000 0.00033 0.00033 2.08021 R11 2.07660 0.00001 0.00000 -0.00008 -0.00008 2.07652 R12 4.00631 0.00005 0.00000 -0.00275 -0.00275 4.00356 R13 4.47444 0.00006 0.00000 0.00042 0.00042 4.47486 R14 2.07795 -0.00002 0.00000 0.00015 0.00015 2.07810 R15 2.07903 0.00000 0.00000 0.00007 0.00007 2.07910 R16 2.61398 -0.00042 0.00000 -0.00116 -0.00116 2.61282 R17 2.07909 0.00000 0.00000 0.00007 0.00007 2.07916 R18 2.07801 -0.00004 0.00000 0.00005 0.00005 2.07806 A1 2.06650 0.00000 0.00000 -0.00021 -0.00021 2.06629 A2 2.08833 0.00000 0.00000 -0.00013 -0.00013 2.08820 A3 2.11481 -0.00001 0.00000 0.00031 0.00030 2.11511 A4 2.06652 0.00001 0.00000 -0.00040 -0.00040 2.06612 A5 2.11502 -0.00004 0.00000 0.00042 0.00041 2.11544 A6 2.08817 0.00001 0.00000 -0.00017 -0.00017 2.08800 A7 2.11701 -0.00003 0.00000 -0.00123 -0.00123 2.11578 A8 2.09433 -0.00001 0.00000 -0.00010 -0.00010 2.09423 A9 1.73236 0.00003 0.00000 0.00254 0.00254 1.73490 A10 2.00199 0.00004 0.00000 0.00075 0.00074 2.00274 A11 1.55223 -0.00005 0.00000 -0.00096 -0.00096 1.55127 A12 1.77395 0.00002 0.00000 -0.00030 -0.00030 1.77365 A13 2.11714 -0.00004 0.00000 -0.00222 -0.00222 2.11492 A14 2.09423 0.00002 0.00000 0.00056 0.00056 2.09479 A15 1.73344 -0.00003 0.00000 0.00083 0.00083 1.73427 A16 2.00248 0.00001 0.00000 0.00075 0.00075 2.00323 A17 1.54944 -0.00001 0.00000 0.00145 0.00145 1.55090 A18 1.77422 0.00004 0.00000 -0.00014 -0.00014 1.77408 A19 1.58606 -0.00006 0.00000 0.00010 0.00010 1.58616 A20 1.57356 -0.00003 0.00000 0.00022 0.00022 1.57379 A21 1.91829 0.00010 0.00000 0.00078 0.00077 1.91906 A22 2.01209 0.00001 0.00000 -0.00058 -0.00058 2.01151 A23 2.09471 0.00000 0.00000 -0.00065 -0.00065 2.09406 A24 2.09424 -0.00001 0.00000 0.00071 0.00071 2.09495 A25 1.91878 0.00005 0.00000 0.00049 0.00048 1.91926 A26 1.57287 0.00000 0.00000 0.00175 0.00176 1.57463 A27 1.58711 -0.00006 0.00000 -0.00181 -0.00181 1.58531 A28 2.09375 0.00000 0.00000 0.00040 0.00040 2.09414 A29 2.09432 0.00002 0.00000 0.00026 0.00026 2.09459 A30 2.01266 -0.00002 0.00000 -0.00093 -0.00093 2.01173 D1 0.00012 0.00000 0.00000 -0.00141 -0.00141 -0.00129 D2 -2.96518 0.00005 0.00000 -0.00037 -0.00037 -2.96555 D3 2.96494 -0.00004 0.00000 -0.00165 -0.00165 2.96329 D4 -0.00036 0.00002 0.00000 -0.00061 -0.00061 -0.00098 D5 -2.71875 0.00001 0.00000 0.00308 0.00308 -2.71567 D6 0.01086 0.00001 0.00000 0.00071 0.00071 0.01158 D7 1.91910 0.00005 0.00000 0.00131 0.00131 1.92042 D8 0.60180 0.00005 0.00000 0.00333 0.00333 0.60513 D9 -2.95177 0.00004 0.00000 0.00096 0.00097 -2.95081 D10 -1.04353 0.00008 0.00000 0.00156 0.00156 -1.04197 D11 -0.60294 -0.00004 0.00000 -0.00330 -0.00330 -0.60624 D12 2.95222 -0.00005 0.00000 -0.00182 -0.00182 2.95040 D13 1.04500 -0.00009 0.00000 -0.00312 -0.00312 1.04188 D14 2.71710 0.00001 0.00000 -0.00223 -0.00223 2.71487 D15 -0.01092 0.00001 0.00000 -0.00075 -0.00075 -0.01168 D16 -1.91814 -0.00004 0.00000 -0.00205 -0.00205 -1.92020 D17 -0.90796 0.00001 0.00000 0.00710 0.00710 -0.90085 D18 -3.03975 -0.00001 0.00000 0.00580 0.00580 -3.03395 D19 1.23067 0.00001 0.00000 0.00671 0.00671 1.23738 D20 1.21365 -0.00002 0.00000 0.00588 0.00588 1.21952 D21 -0.91815 -0.00004 0.00000 0.00458 0.00457 -0.91358 D22 -2.93091 -0.00002 0.00000 0.00549 0.00549 -2.92543 D23 -3.06201 0.00000 0.00000 0.00641 0.00641 -3.05560 D24 1.08938 -0.00002 0.00000 0.00511 0.00510 1.09448 D25 -0.92338 0.00001 0.00000 0.00602 0.00602 -0.91736 D26 -1.23523 -0.00002 0.00000 0.00413 0.00412 -1.23110 D27 3.03576 -0.00002 0.00000 0.00470 0.00470 3.04047 D28 0.90324 -0.00002 0.00000 0.00365 0.00365 0.90689 D29 2.92664 0.00002 0.00000 0.00605 0.00605 2.93269 D30 0.91444 0.00001 0.00000 0.00663 0.00663 0.92108 D31 -1.21808 0.00002 0.00000 0.00558 0.00558 -1.21250 D32 0.91920 0.00001 0.00000 0.00498 0.00498 0.92417 D33 -1.09300 0.00000 0.00000 0.00556 0.00556 -1.08744 D34 3.05766 0.00001 0.00000 0.00451 0.00451 3.06217 D35 0.00281 -0.00003 0.00000 -0.00635 -0.00635 -0.00355 D36 1.78688 0.00001 0.00000 -0.00362 -0.00363 1.78325 D37 -1.79949 0.00001 0.00000 -0.00453 -0.00453 -1.80403 D38 1.80363 -0.00004 0.00000 -0.00603 -0.00603 1.79760 D39 -2.69548 0.00000 0.00000 -0.00330 -0.00330 -2.69878 D40 0.00134 0.00000 0.00000 -0.00421 -0.00421 -0.00288 D41 -1.78206 -0.00005 0.00000 -0.00751 -0.00751 -1.78956 D42 0.00202 -0.00001 0.00000 -0.00478 -0.00478 -0.00276 D43 2.69883 -0.00002 0.00000 -0.00569 -0.00569 2.69314 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012257 0.001800 NO RMS Displacement 0.003230 0.001200 NO Predicted change in Energy=-1.444552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038956 0.685216 0.544546 2 1 0 0.124433 1.201982 1.503865 3 6 0 -0.034279 -0.712372 0.533358 4 1 0 0.133861 -1.243167 1.484178 5 6 0 -0.026165 -1.418832 -0.654269 6 1 0 -0.559431 -1.047493 -1.542800 7 1 0 0.158255 -2.502132 -0.647748 8 6 0 -0.034476 1.410272 -0.631857 9 1 0 -0.563838 1.048101 -1.526487 10 1 0 0.142232 2.494573 -0.608737 11 6 0 1.777603 0.699336 -1.468147 12 1 0 2.360313 1.242286 -0.709887 13 1 0 1.574117 1.259062 -2.393225 14 6 0 1.780321 -0.683236 -1.482283 15 1 0 1.576325 -1.223978 -2.418511 16 1 0 2.367168 -1.239744 -0.737184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101833 0.000000 3 C 1.397641 2.152168 0.000000 4 H 2.152077 2.445247 1.101850 0.000000 5 C 2.421640 3.398366 1.381886 2.151609 0.000000 6 H 2.762280 3.848373 2.167607 3.111516 1.100796 7 H 3.408760 4.283812 2.152979 2.476024 1.098905 8 C 1.381902 2.151731 2.421435 3.398041 2.829206 9 H 2.167110 3.111339 2.760916 3.847180 2.671257 10 H 2.153291 2.476731 3.408817 4.283814 3.917291 11 C 2.711276 3.437802 3.046614 3.897618 2.898726 12 H 2.764131 3.146662 3.331728 3.993555 3.574901 13 H 3.400265 4.158384 3.877934 4.834226 3.571552 14 C 3.048026 3.900397 2.712273 3.438639 2.118985 15 H 3.877352 4.835112 3.401369 4.160775 2.391337 16 H 3.337325 4.001774 2.767552 3.149940 2.401456 6 7 8 9 10 6 H 0.000000 7 H 1.852611 0.000000 8 C 2.673201 3.917181 0.000000 9 H 2.095662 3.727969 1.100797 0.000000 10 H 3.729750 4.996883 1.098848 1.852858 0.000000 11 C 2.918683 3.680318 2.118594 2.367991 2.576024 12 H 3.802859 4.344374 2.401941 3.042236 2.549183 13 H 3.255064 4.381545 2.390157 2.316590 2.600226 14 C 2.368710 2.576030 2.898188 2.914543 3.680338 15 H 2.315053 2.603883 3.567364 3.246281 4.377159 16 H 3.041539 2.545766 3.577929 3.801056 4.348789 11 12 13 14 15 11 C 0.000000 12 H 1.099684 0.000000 13 H 1.100213 1.857959 0.000000 14 C 1.382647 2.154210 2.155194 0.000000 15 H 2.154725 3.101046 2.483169 1.100245 0.000000 16 H 2.154513 2.482190 3.100876 1.099664 1.858101 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 -1.256400 -0.697766 -0.285600 2 1 0 -1.846307 -1.221454 -1.054883 3 6 0 -1.254678 0.699874 -0.286573 4 1 0 -1.842366 1.223788 -1.057424 5 6 0 -0.382024 1.415323 0.511059 6 1 0 -0.089034 1.049658 1.507151 7 1 0 -0.269118 2.498909 0.367234 8 6 0 -0.384551 -1.413881 0.512341 9 1 0 -0.089506 -1.046003 1.507011 10 1 0 -0.274071 -2.497970 0.370873 11 6 0 1.454678 -0.693011 -0.253181 12 1 0 1.297230 -1.240522 -1.193790 13 1 0 1.999671 -1.246120 0.526256 14 6 0 1.457338 0.689631 -0.250660 15 1 0 2.002559 1.237039 0.532677 16 1 0 1.304757 1.241652 -1.189412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767051 3.8583467 2.4534462 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1977853454 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=879586. SCF Done: E(RAM1) = 0.111655367972 A.U. after 16 cycles Convg = 0.5296D-08 -V/T = 1.0021 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 0.000051961 -0.000290163 0.000075673 2 1 0.000015233 -0.000008161 0.000004236 3 6 0.000057898 0.000302403 0.000071720 4 1 -0.000012438 0.000006395 0.000009075 5 6 0.000011614 0.000064021 -0.000106120 6 1 0.000025945 0.000000251 -0.000005667 7 1 -0.000012012 0.000007017 -0.000008805 8 6 -0.000023879 -0.000161831 -0.000110057 9 1 -0.000011014 0.000072974 -0.000048477 10 1 -0.000011223 -0.000002386 0.000007804 11 6 -0.000002059 0.000492372 0.000123612 12 1 0.000035171 0.000019666 -0.000011732 13 1 -0.000037624 -0.000038147 -0.000027703 14 6 -0.000078041 -0.000461659 0.000008540 15 1 0.000007515 -0.000005172 -0.000001945 16 1 -0.000017046 0.000002420 0.000019847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492372 RMS 0.000124137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380679 RMS 0.000058923 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 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.13440 0.00084 0.00939 0.01047 0.01357 Eigenvalues --- 0.01622 0.01790 0.01913 0.02007 0.02572 Eigenvalues --- 0.02719 0.02952 0.03331 0.03714 0.04452 Eigenvalues --- 0.04868 0.04877 0.05123 0.05467 0.06060 Eigenvalues --- 0.06535 0.07176 0.08409 0.10461 0.11652 Eigenvalues --- 0.11839 0.12432 0.14543 0.31417 0.31665 Eigenvalues --- 0.33562 0.35523 0.35892 0.36721 0.36778 Eigenvalues --- 0.38997 0.39242 0.42596 0.42882 0.47810 Eigenvalues --- 0.72707 0.736911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 D43 A11 1 0.54094 0.51807 -0.20113 0.18710 -0.17883 R2 A17 D39 R9 R13 1 0.17170 -0.16950 -0.15884 0.14548 0.13982 RFO step: Lambda0=4.622287030D-07 Lambda=-1.88041345D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212330 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64116 -0.00030 0.00000 -0.00029 -0.00029 2.64087 R3 2.61142 0.00007 0.00000 -0.00004 -0.00004 2.61138 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61139 0.00007 0.00000 -0.00001 -0.00001 2.61137 R6 2.08020 0.00000 0.00000 0.00001 0.00001 2.08022 R7 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 R8 4.00430 -0.00009 0.00000 0.00074 0.00074 4.00505 R9 4.47621 -0.00003 0.00000 0.00052 0.00052 4.47673 R10 2.08021 0.00002 0.00000 -0.00007 -0.00007 2.08013 R11 2.07652 0.00000 0.00000 0.00008 0.00008 2.07660 R12 4.00356 -0.00008 0.00000 0.00056 0.00056 4.00413 R13 4.47486 0.00001 0.00000 0.00072 0.00072 4.47557 R14 2.07810 0.00002 0.00000 -0.00007 -0.00007 2.07803 R15 2.07910 0.00001 0.00000 0.00001 0.00001 2.07912 R16 2.61282 0.00038 0.00000 0.00039 0.00039 2.61322 R17 2.07916 0.00000 0.00000 -0.00006 -0.00006 2.07910 R18 2.07806 0.00000 0.00000 -0.00005 -0.00005 2.07801 A1 2.06629 -0.00001 0.00000 0.00004 0.00004 2.06632 A2 2.08820 0.00000 0.00000 -0.00002 -0.00002 2.08819 A3 2.11511 0.00001 0.00000 -0.00002 -0.00002 2.11510 A4 2.06612 0.00000 0.00000 0.00021 0.00021 2.06633 A5 2.11544 0.00000 0.00000 -0.00031 -0.00031 2.11513 A6 2.08800 0.00001 0.00000 0.00016 0.00016 2.08816 A7 2.11578 0.00001 0.00000 0.00040 0.00040 2.11618 A8 2.09423 0.00000 0.00000 0.00020 0.00020 2.09442 A9 1.73490 0.00001 0.00000 -0.00129 -0.00129 1.73360 A10 2.00274 -0.00001 0.00000 -0.00016 -0.00016 2.00257 A11 1.55127 0.00003 0.00000 -0.00008 -0.00008 1.55120 A12 1.77365 -0.00003 0.00000 0.00034 0.00034 1.77399 A13 2.11492 0.00004 0.00000 0.00114 0.00113 2.11606 A14 2.09479 -0.00002 0.00000 -0.00051 -0.00051 2.09428 A15 1.73427 0.00000 0.00000 -0.00017 -0.00017 1.73410 A16 2.00323 -0.00003 0.00000 -0.00050 -0.00050 2.00274 A17 1.55090 0.00004 0.00000 0.00013 0.00013 1.55103 A18 1.77408 -0.00003 0.00000 -0.00018 -0.00018 1.77390 A19 1.58616 0.00005 0.00000 -0.00019 -0.00018 1.58597 A20 1.57379 0.00003 0.00000 0.00024 0.00024 1.57403 A21 1.91906 -0.00008 0.00000 -0.00025 -0.00025 1.91881 A22 2.01151 0.00001 0.00000 0.00034 0.00034 2.01185 A23 2.09406 0.00002 0.00000 0.00042 0.00042 2.09449 A24 2.09495 -0.00002 0.00000 -0.00065 -0.00065 2.09430 A25 1.91926 -0.00005 0.00000 -0.00024 -0.00024 1.91902 A26 1.57463 0.00002 0.00000 -0.00085 -0.00085 1.57378 A27 1.58531 0.00001 0.00000 0.00044 0.00044 1.58575 A28 2.09414 0.00000 0.00000 0.00012 0.00012 2.09427 A29 2.09459 0.00001 0.00000 -0.00003 -0.00003 2.09455 A30 2.01173 0.00000 0.00000 0.00020 0.00020 2.01194 D1 -0.00129 0.00001 0.00000 0.00128 0.00128 -0.00001 D2 -2.96555 -0.00003 0.00000 0.00084 0.00084 -2.96471 D3 2.96329 0.00004 0.00000 0.00131 0.00131 2.96460 D4 -0.00098 0.00000 0.00000 0.00087 0.00087 -0.00011 D5 -2.71567 0.00001 0.00000 -0.00065 -0.00065 -2.71632 D6 0.01158 -0.00001 0.00000 -0.00042 -0.00042 0.01116 D7 1.92042 -0.00005 0.00000 -0.00094 -0.00094 1.91947 D8 0.60513 -0.00003 0.00000 -0.00068 -0.00068 0.60444 D9 -2.95081 -0.00004 0.00000 -0.00046 -0.00046 -2.95126 D10 -1.04197 -0.00009 0.00000 -0.00098 -0.00098 -1.04295 D11 -0.60624 0.00003 0.00000 0.00182 0.00182 -0.60441 D12 2.95040 0.00004 0.00000 0.00063 0.00063 2.95103 D13 1.04188 0.00007 0.00000 0.00101 0.00101 1.04289 D14 2.71487 -0.00001 0.00000 0.00137 0.00137 2.71625 D15 -0.01168 0.00000 0.00000 0.00018 0.00018 -0.01149 D16 -1.92020 0.00003 0.00000 0.00056 0.00056 -1.91963 D17 -0.90085 -0.00001 0.00000 -0.00419 -0.00419 -0.90504 D18 -3.03395 -0.00001 0.00000 -0.00390 -0.00390 -3.03785 D19 1.23738 -0.00001 0.00000 -0.00409 -0.00409 1.23329 D20 1.21952 0.00000 0.00000 -0.00390 -0.00390 1.21562 D21 -0.91358 0.00000 0.00000 -0.00361 -0.00361 -0.91719 D22 -2.92543 0.00000 0.00000 -0.00380 -0.00380 -2.92923 D23 -3.05560 0.00000 0.00000 -0.00406 -0.00406 -3.05966 D24 1.09448 0.00000 0.00000 -0.00377 -0.00377 1.09072 D25 -0.91736 0.00000 0.00000 -0.00396 -0.00396 -0.92132 D26 -1.23110 0.00001 0.00000 -0.00301 -0.00302 -1.23412 D27 3.04047 0.00000 0.00000 -0.00336 -0.00336 3.03711 D28 0.90689 0.00003 0.00000 -0.00270 -0.00270 0.90420 D29 2.93269 -0.00004 0.00000 -0.00418 -0.00418 2.92851 D30 0.92108 -0.00005 0.00000 -0.00452 -0.00452 0.91655 D31 -1.21250 -0.00002 0.00000 -0.00386 -0.00386 -1.21636 D32 0.92417 -0.00001 0.00000 -0.00369 -0.00369 0.92049 D33 -1.08744 -0.00002 0.00000 -0.00403 -0.00403 -1.09147 D34 3.06217 0.00000 0.00000 -0.00337 -0.00337 3.05880 D35 -0.00355 -0.00001 0.00000 0.00407 0.00407 0.00052 D36 1.78325 -0.00002 0.00000 0.00290 0.00290 1.78615 D37 -1.80403 0.00000 0.00000 0.00370 0.00370 -1.80033 D38 1.79760 0.00000 0.00000 0.00388 0.00388 1.80149 D39 -2.69878 0.00000 0.00000 0.00271 0.00271 -2.69607 D40 -0.00288 0.00002 0.00000 0.00351 0.00351 0.00063 D41 -1.78956 0.00001 0.00000 0.00426 0.00426 -1.78531 D42 -0.00276 0.00001 0.00000 0.00309 0.00309 0.00032 D43 2.69314 0.00003 0.00000 0.00388 0.00388 2.69703 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007886 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-7.090867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038048 0.684494 0.544803 2 1 0 0.126889 1.200732 1.504150 3 6 0 -0.034267 -0.712940 0.532936 4 1 0 0.133511 -1.244506 1.483381 5 6 0 -0.027121 -1.418460 -0.655248 6 1 0 -0.558999 -1.045589 -1.543979 7 1 0 0.155999 -2.501965 -0.649827 8 6 0 -0.034650 1.410087 -0.631251 9 1 0 -0.564491 1.049383 -1.526143 10 1 0 0.142404 2.494355 -0.607254 11 6 0 1.777213 0.699593 -1.469138 12 1 0 2.360286 1.245027 -0.712999 13 1 0 1.571481 1.256627 -2.395353 14 6 0 1.781243 -0.683210 -1.480472 15 1 0 1.579015 -1.226138 -2.415781 16 1 0 2.367020 -1.237617 -0.733011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397490 2.152062 0.000000 4 H 2.152070 2.445336 1.101843 0.000000 5 C 2.421293 3.398071 1.381880 2.151696 0.000000 6 H 2.761809 3.848050 2.167850 3.111920 1.100804 7 H 3.408565 4.283740 2.153077 2.476345 1.098883 8 C 1.381882 2.151711 2.421275 3.398059 2.828659 9 H 2.167741 3.111846 2.761652 3.847904 2.671605 10 H 2.152997 2.476232 3.408517 4.283681 3.916780 11 C 2.711339 3.437318 3.047131 3.898544 2.898998 12 H 2.765551 3.147344 3.334647 3.997548 3.577319 13 H 3.400358 4.158857 3.877176 4.834046 3.569256 14 C 3.046666 3.897960 2.711231 3.437223 2.119379 15 H 3.876914 4.833655 3.400144 4.158519 2.390844 16 H 3.333418 3.996076 2.764794 3.146586 2.402220 6 7 8 9 10 6 H 0.000000 7 H 1.852501 0.000000 8 C 2.671770 3.916738 0.000000 9 H 2.095056 3.728151 1.100759 0.000000 10 H 3.728354 4.996520 1.098891 1.852566 0.000000 11 C 2.917044 3.680975 2.118892 2.368370 2.576163 12 H 3.802588 4.347737 2.402009 3.042006 2.547746 13 H 3.250229 4.379208 2.390662 2.315352 2.602216 14 C 2.368984 2.576676 2.898368 2.916579 3.680384 15 H 2.315975 2.602172 3.569054 3.250242 4.379120 16 H 3.042389 2.548354 3.576131 3.801734 4.346533 11 12 13 14 15 11 C 0.000000 12 H 1.099645 0.000000 13 H 1.100221 1.858134 0.000000 14 C 1.382855 2.154624 2.154989 0.000000 15 H 2.154960 3.101049 2.482861 1.100213 0.000000 16 H 2.154655 2.482734 3.101213 1.099636 1.858170 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 1.253547 0.701421 -0.286575 2 1 0 1.840496 1.226651 -1.057079 3 6 0 1.256678 -0.696065 -0.286568 4 1 0 1.845968 -1.218678 -1.057069 5 6 0 0.386854 -1.413614 0.512257 6 1 0 0.091716 -1.047521 1.507566 7 1 0 0.277675 -2.497773 0.370047 8 6 0 0.380416 1.415038 0.512168 9 1 0 0.086935 1.047530 1.507395 10 1 0 0.266638 2.498735 0.369982 11 6 0 -1.457538 0.688432 -0.251818 12 1 0 -1.303964 1.239028 -1.191221 13 1 0 -2.003533 1.236918 0.530191 14 6 0 -1.454335 -0.694420 -0.252301 15 1 0 -1.998043 -1.245937 0.529159 16 1 0 -1.297626 -1.243698 -1.191948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763633 3.8585295 2.4541012 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1996796497 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=879586. SCF Done: E(RAM1) = 0.111654675329 A.U. after 16 cycles Convg = 0.5953D-08 -V/T = 1.0021 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 0.000005749 -0.000059372 0.000016294 2 1 -0.000001401 0.000000460 0.000000904 3 6 -0.000005799 0.000039912 -0.000003927 4 1 0.000002408 0.000000926 0.000000575 5 6 0.000017078 0.000039653 -0.000034646 6 1 0.000019003 0.000000948 0.000023213 7 1 0.000000367 0.000000855 0.000005669 8 6 0.000013321 -0.000005965 -0.000012439 9 1 -0.000016512 0.000003883 -0.000005473 10 1 -0.000004374 0.000000412 -0.000006891 11 6 -0.000007957 0.000109335 0.000023611 12 1 -0.000003323 0.000002996 0.000008905 13 1 0.000004549 -0.000005357 -0.000011368 14 6 -0.000021527 -0.000125662 -0.000000736 15 1 -0.000007637 -0.000002371 -0.000003889 16 1 0.000006055 -0.000000654 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125662 RMS 0.000028668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096627 RMS 0.000013651 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 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.13584 0.00143 0.00974 0.01099 0.01376 Eigenvalues --- 0.01630 0.01802 0.01931 0.01993 0.02518 Eigenvalues --- 0.02701 0.03073 0.03276 0.03683 0.04306 Eigenvalues --- 0.04870 0.04911 0.05119 0.05473 0.06074 Eigenvalues --- 0.06529 0.07107 0.08405 0.10446 0.11641 Eigenvalues --- 0.11842 0.12422 0.14562 0.31369 0.31656 Eigenvalues --- 0.33761 0.35523 0.36031 0.36721 0.36786 Eigenvalues --- 0.39000 0.39241 0.42604 0.42924 0.47812 Eigenvalues --- 0.72715 0.736691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 R16 D43 A17 1 0.54260 0.51710 -0.19919 0.18177 -0.17625 A11 R2 D39 R9 D8 1 -0.17587 0.17209 -0.16544 0.15277 -0.14437 RFO step: Lambda0=2.273269951D-08 Lambda=-8.22301233D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028656 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64087 -0.00005 0.00000 -0.00005 -0.00005 2.64082 R3 2.61138 0.00002 0.00000 -0.00003 -0.00003 2.61135 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61137 -0.00001 0.00000 -0.00004 -0.00004 2.61134 R6 2.08022 -0.00002 0.00000 -0.00004 -0.00004 2.08018 R7 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R8 4.00505 -0.00003 0.00000 -0.00007 -0.00007 4.00498 R9 4.47673 -0.00002 0.00000 -0.00005 -0.00005 4.47669 R10 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 R11 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R12 4.00413 -0.00001 0.00000 0.00056 0.00056 4.00469 R13 4.47557 0.00001 0.00000 0.00035 0.00035 4.47593 R14 2.07803 0.00001 0.00000 -0.00003 -0.00003 2.07800 R15 2.07912 0.00001 0.00000 -0.00001 -0.00001 2.07910 R16 2.61322 0.00010 0.00000 0.00019 0.00019 2.61340 R17 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R18 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07800 A1 2.06632 0.00000 0.00000 0.00005 0.00005 2.06637 A2 2.08819 0.00000 0.00000 0.00004 0.00004 2.08822 A3 2.11510 0.00000 0.00000 -0.00006 -0.00006 2.11503 A4 2.06633 0.00000 0.00000 0.00004 0.00004 2.06637 A5 2.11513 0.00000 0.00000 -0.00008 -0.00008 2.11504 A6 2.08816 0.00000 0.00000 0.00004 0.00004 2.08821 A7 2.11618 0.00000 0.00000 -0.00011 -0.00011 2.11607 A8 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09441 A9 1.73360 0.00002 0.00000 0.00026 0.00026 1.73387 A10 2.00257 0.00000 0.00000 0.00006 0.00006 2.00263 A11 1.55120 0.00001 0.00000 0.00002 0.00002 1.55121 A12 1.77399 -0.00001 0.00000 -0.00012 -0.00012 1.77386 A13 2.11606 0.00000 0.00000 0.00002 0.00002 2.11607 A14 2.09428 0.00000 0.00000 0.00009 0.00009 2.09437 A15 1.73410 0.00000 0.00000 -0.00010 -0.00010 1.73399 A16 2.00274 0.00000 0.00000 -0.00006 -0.00006 2.00268 A17 1.55103 0.00001 0.00000 -0.00008 -0.00008 1.55095 A18 1.77390 0.00000 0.00000 0.00005 0.00005 1.77396 A19 1.58597 0.00000 0.00000 -0.00015 -0.00015 1.58582 A20 1.57403 0.00001 0.00000 -0.00005 -0.00005 1.57398 A21 1.91881 -0.00001 0.00000 -0.00004 -0.00004 1.91877 A22 2.01185 0.00000 0.00000 0.00014 0.00014 2.01199 A23 2.09449 0.00000 0.00000 0.00009 0.00009 2.09457 A24 2.09430 -0.00001 0.00000 -0.00011 -0.00011 2.09419 A25 1.91902 -0.00003 0.00000 -0.00016 -0.00016 1.91886 A26 1.57378 0.00001 0.00000 0.00014 0.00014 1.57392 A27 1.58575 0.00001 0.00000 -0.00002 -0.00002 1.58573 A28 2.09427 0.00000 0.00000 -0.00012 -0.00012 2.09415 A29 2.09455 0.00000 0.00000 0.00006 0.00006 2.09461 A30 2.01194 0.00000 0.00000 0.00009 0.00009 2.01203 D1 -0.00001 0.00000 0.00000 -0.00012 -0.00012 -0.00013 D2 -2.96471 0.00000 0.00000 -0.00014 -0.00014 -2.96485 D3 2.96460 0.00001 0.00000 0.00002 0.00002 2.96462 D4 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D5 -2.71632 0.00001 0.00000 -0.00008 -0.00008 -2.71640 D6 0.01116 0.00000 0.00000 0.00004 0.00004 0.01120 D7 1.91947 0.00000 0.00000 0.00007 0.00007 1.91955 D8 0.60444 0.00000 0.00000 -0.00023 -0.00023 0.60422 D9 -2.95126 -0.00001 0.00000 -0.00010 -0.00010 -2.95136 D10 -1.04295 -0.00001 0.00000 -0.00007 -0.00007 -1.04302 D11 -0.60441 0.00000 0.00000 -0.00002 -0.00002 -0.60444 D12 2.95103 0.00001 0.00000 0.00016 0.00016 2.95119 D13 1.04289 0.00002 0.00000 0.00014 0.00014 1.04303 D14 2.71625 -0.00001 0.00000 -0.00004 -0.00004 2.71621 D15 -0.01149 0.00001 0.00000 0.00015 0.00015 -0.01135 D16 -1.91963 0.00001 0.00000 0.00013 0.00013 -1.91951 D17 -0.90504 0.00000 0.00000 0.00033 0.00033 -0.90471 D18 -3.03785 0.00000 0.00000 0.00044 0.00044 -3.03742 D19 1.23329 0.00000 0.00000 0.00034 0.00034 1.23363 D20 1.21562 0.00000 0.00000 0.00024 0.00024 1.21587 D21 -0.91719 0.00000 0.00000 0.00035 0.00035 -0.91683 D22 -2.92923 0.00000 0.00000 0.00026 0.00026 -2.92897 D23 -3.05966 0.00000 0.00000 0.00030 0.00030 -3.05936 D24 1.09072 0.00000 0.00000 0.00041 0.00041 1.09112 D25 -0.92132 0.00000 0.00000 0.00031 0.00031 -0.92101 D26 -1.23412 0.00000 0.00000 0.00049 0.00049 -1.23362 D27 3.03711 0.00000 0.00000 0.00036 0.00036 3.03747 D28 0.90420 0.00000 0.00000 0.00051 0.00051 0.90471 D29 2.92851 0.00000 0.00000 0.00050 0.00050 2.92902 D30 0.91655 0.00000 0.00000 0.00037 0.00037 0.91692 D31 -1.21636 0.00000 0.00000 0.00052 0.00052 -1.21584 D32 0.92049 0.00000 0.00000 0.00057 0.00057 0.92106 D33 -1.09147 0.00000 0.00000 0.00044 0.00044 -1.09103 D34 3.05880 0.00001 0.00000 0.00059 0.00059 3.05939 D35 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D36 1.78615 -0.00001 0.00000 -0.00051 -0.00051 1.78564 D37 -1.80033 0.00000 0.00000 -0.00041 -0.00041 -1.80074 D38 1.80149 -0.00001 0.00000 -0.00070 -0.00070 1.80079 D39 -2.69607 -0.00001 0.00000 -0.00069 -0.00069 -2.69676 D40 0.00063 0.00000 0.00000 -0.00059 -0.00059 0.00004 D41 -1.78531 0.00000 0.00000 -0.00038 -0.00038 -1.78568 D42 0.00032 -0.00001 0.00000 -0.00037 -0.00037 -0.00004 D43 2.69703 0.00000 0.00000 -0.00027 -0.00027 2.69676 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.974840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1194 -DE/DX = 0.0 ! ! R9 R(6,14) 2.369 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1189 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3684 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3915 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6442 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.1862 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.392 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1879 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6429 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.2482 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.0017 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.328 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.739 -DE/DX = 0.0 ! ! A11 A(6,5,14) 88.877 -DE/DX = 0.0 ! ! A12 A(7,5,14) 101.642 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.2413 -DE/DX = 0.0 ! ! A14 A(1,8,10) 119.9934 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.3564 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7483 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8675 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6371 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.8696 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1852 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9399 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2706 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0053 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9947 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9516 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.1708 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.8567 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9926 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.009 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2755 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0004 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8654 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.859 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.006 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -155.6337 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.6394 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 109.9777 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 34.6321 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -169.0948 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -59.7565 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -34.6304 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 169.0816 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 59.7533 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 155.6294 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -0.6585 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -109.9869 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -51.8552 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) -174.0563 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) 70.6623 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 69.6502 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -52.5508 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) -167.8323 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) -175.3055 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) 62.4935 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -52.788 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -70.7097 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 174.0134 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 51.8067 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 167.7915 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 52.5146 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6922 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 52.7402 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -62.5368 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2565 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) 0.0299 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.3389 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -103.1514 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 103.2175 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.4734 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0363 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.2906 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0185 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.5282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038048 0.684494 0.544803 2 1 0 0.126889 1.200732 1.504150 3 6 0 -0.034267 -0.712940 0.532936 4 1 0 0.133511 -1.244506 1.483381 5 6 0 -0.027121 -1.418460 -0.655248 6 1 0 -0.558999 -1.045589 -1.543979 7 1 0 0.155999 -2.501965 -0.649827 8 6 0 -0.034650 1.410087 -0.631251 9 1 0 -0.564491 1.049383 -1.526143 10 1 0 0.142404 2.494355 -0.607254 11 6 0 1.777213 0.699593 -1.469138 12 1 0 2.360286 1.245027 -0.712999 13 1 0 1.571481 1.256627 -2.395353 14 6 0 1.781243 -0.683210 -1.480472 15 1 0 1.579015 -1.226138 -2.415781 16 1 0 2.367020 -1.237617 -0.733011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397490 2.152062 0.000000 4 H 2.152070 2.445336 1.101843 0.000000 5 C 2.421293 3.398071 1.381880 2.151696 0.000000 6 H 2.761809 3.848050 2.167850 3.111920 1.100804 7 H 3.408565 4.283740 2.153077 2.476345 1.098883 8 C 1.381882 2.151711 2.421275 3.398059 2.828659 9 H 2.167741 3.111846 2.761652 3.847904 2.671605 10 H 2.152997 2.476232 3.408517 4.283681 3.916780 11 C 2.711339 3.437318 3.047131 3.898544 2.898998 12 H 2.765551 3.147344 3.334647 3.997548 3.577319 13 H 3.400358 4.158857 3.877176 4.834046 3.569256 14 C 3.046666 3.897960 2.711231 3.437223 2.119379 15 H 3.876914 4.833655 3.400144 4.158519 2.390844 16 H 3.333418 3.996076 2.764794 3.146586 2.402220 6 7 8 9 10 6 H 0.000000 7 H 1.852501 0.000000 8 C 2.671770 3.916738 0.000000 9 H 2.095056 3.728151 1.100759 0.000000 10 H 3.728354 4.996520 1.098891 1.852566 0.000000 11 C 2.917044 3.680975 2.118892 2.368370 2.576163 12 H 3.802588 4.347737 2.402009 3.042006 2.547746 13 H 3.250229 4.379208 2.390662 2.315352 2.602216 14 C 2.368984 2.576676 2.898368 2.916579 3.680384 15 H 2.315975 2.602172 3.569054 3.250242 4.379120 16 H 3.042389 2.548354 3.576131 3.801734 4.346533 11 12 13 14 15 11 C 0.000000 12 H 1.099645 0.000000 13 H 1.100221 1.858134 0.000000 14 C 1.382855 2.154624 2.154989 0.000000 15 H 2.154960 3.101049 2.482861 1.100213 0.000000 16 H 2.154655 2.482734 3.101213 1.099636 1.858170 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 1.253547 0.701421 -0.286575 2 1 0 1.840496 1.226651 -1.057079 3 6 0 1.256678 -0.696065 -0.286568 4 1 0 1.845968 -1.218678 -1.057069 5 6 0 0.386854 -1.413614 0.512257 6 1 0 0.091716 -1.047521 1.507566 7 1 0 0.277675 -2.497773 0.370047 8 6 0 0.380416 1.415038 0.512168 9 1 0 0.086935 1.047530 1.507395 10 1 0 0.266638 2.498735 0.369982 11 6 0 -1.457538 0.688432 -0.251818 12 1 0 -1.303964 1.239028 -1.191221 13 1 0 -2.003533 1.236918 0.530191 14 6 0 -1.454335 -0.694420 -0.252301 15 1 0 -1.998043 -1.245937 0.529159 16 1 0 -1.297626 -1.243698 -1.191948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763633 3.8585295 2.4541012 ********************************************************************** 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 -1.17082 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58400 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165173 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165081 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169159 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.897615 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897619 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892013 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895393 0.000000 0.000000 0.000000 14 C 0.000000 4.212132 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.892006 Mulliken atomic charges: 1 1 C -0.165173 2 H 0.121458 3 C -0.165081 4 H 0.121455 5 C -0.169159 6 H 0.109928 7 H 0.102385 8 C -0.169089 9 H 0.109923 10 H 0.102381 11 C -0.212105 12 H 0.107987 13 H 0.104607 14 C -0.212132 15 H 0.104622 16 H 0.107994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043715 3 C -0.043626 5 C 0.043154 8 C 0.043215 11 C 0.000488 14 C 0.000483 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5462 Y= -0.0013 Z= 0.1265 Tot= 0.5606 N-N= 1.421996796497D+02 E-N=-2.092178823754D+02 KE=-5.255001344663D+01 1|1|UNPC-CH-LAPTOP-15|FTS|RAM1|ZDO|C6H10|RS307|18-Feb-2010|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1 |C,-0.0380481724,0.6844943662,0.5448027465|H,0.1268888108,1.2007324891 ,1.5041495281|C,-0.0342669704,-0.7129398233,0.5329356342|H,0.133510589 2,-1.2445061589,1.4833808875|C,-0.0271211887,-1.4184604586,-0.65524830 77|H,-0.5589992924,-1.0455890927,-1.5439788981|H,0.1559992554,-2.50196 49037,-0.6498266947|C,-0.0346502261,1.4100865346,-0.6312507216|H,-0.56 44907256,1.049383285,-1.5261426771|H,0.1424035817,2.4943552354,-0.6072 54427|C,1.7772127486,0.6995926773,-1.4691384477|H,2.3602861733,1.24502 65169,-0.7129993299|H,1.5714812035,1.2566274201,-2.3953528708|C,1.7812 42767,-0.6832102571,-1.480472283|H,1.5790148682,-1.2261381542,-2.41578 07964|H,2.3670198476,-1.2376174462,-0.7330112122||Version=IA32W-G09Rev A.02|State=1-A|HF=0.1116547|RMSD=5.953e-009|RMSF=2.867e-005|Dipole=0.1 093562,0.0019056,-0.1915364|PG=C01 [X(C6H10)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 13:18:54 2010. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\diels alder\butadiene_TSopt.chk Charge = 0 Multiplicity = 1 C,0,-0.0380481724,0.6844943662,0.5448027465 H,0,0.1268888108,1.2007324891,1.5041495281 C,0,-0.0342669704,-0.7129398233,0.5329356342 H,0,0.1335105892,-1.2445061589,1.4833808875 C,0,-0.0271211887,-1.4184604586,-0.6552483077 H,0,-0.5589992924,-1.0455890927,-1.5439788981 H,0,0.1559992554,-2.5019649037,-0.6498266947 C,0,-0.0346502261,1.4100865346,-0.6312507216 H,0,-0.5644907256,1.049383285,-1.5261426771 H,0,0.1424035817,2.4943552354,-0.607254427 C,0,1.7772127486,0.6995926773,-1.4691384477 H,0,2.3602861733,1.2450265169,-0.7129993299 H,0,1.5714812035,1.2566274201,-2.3953528708 C,0,1.781242767,-0.6832102571,-1.480472283 H,0,1.5790148682,-1.2261381542,-2.4157807964 H,0,2.3670198476,-1.2376174462,-0.7330112122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1194 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.369 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1189 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3684 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3915 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6442 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.1862 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.392 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1879 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6429 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.2482 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.0017 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 99.328 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.739 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 88.877 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 101.642 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 121.2413 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 119.9934 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 99.3564 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7483 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 88.8675 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.6371 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.8696 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.1852 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9399 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2706 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0053 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9947 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.9516 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.1708 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 90.8567 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9926 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.009 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2755 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8654 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 169.859 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.006 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -155.6337 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.6394 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 109.9777 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 34.6321 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -169.0948 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,11) -59.7565 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -34.6304 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 169.0816 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 59.7533 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 155.6294 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -0.6585 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) -109.9869 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) -51.8552 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) -174.0563 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) 70.6623 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 69.6502 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -52.5508 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) -167.8323 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) -175.3055 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) 62.4935 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -52.788 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) -70.7097 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) 174.0134 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) 51.8067 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 167.7915 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 52.5146 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.6922 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 52.7402 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -62.5368 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.2565 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) 0.0299 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.3389 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -103.1514 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 103.2175 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.4734 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0363 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -102.2906 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0185 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.5282 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038048 0.684494 0.544803 2 1 0 0.126889 1.200732 1.504150 3 6 0 -0.034267 -0.712940 0.532936 4 1 0 0.133511 -1.244506 1.483381 5 6 0 -0.027121 -1.418460 -0.655248 6 1 0 -0.558999 -1.045589 -1.543979 7 1 0 0.155999 -2.501965 -0.649827 8 6 0 -0.034650 1.410087 -0.631251 9 1 0 -0.564491 1.049383 -1.526143 10 1 0 0.142404 2.494355 -0.607254 11 6 0 1.777213 0.699593 -1.469138 12 1 0 2.360286 1.245027 -0.712999 13 1 0 1.571481 1.256627 -2.395353 14 6 0 1.781243 -0.683210 -1.480472 15 1 0 1.579015 -1.226138 -2.415781 16 1 0 2.367020 -1.237617 -0.733011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397490 2.152062 0.000000 4 H 2.152070 2.445336 1.101843 0.000000 5 C 2.421293 3.398071 1.381880 2.151696 0.000000 6 H 2.761809 3.848050 2.167850 3.111920 1.100804 7 H 3.408565 4.283740 2.153077 2.476345 1.098883 8 C 1.381882 2.151711 2.421275 3.398059 2.828659 9 H 2.167741 3.111846 2.761652 3.847904 2.671605 10 H 2.152997 2.476232 3.408517 4.283681 3.916780 11 C 2.711339 3.437318 3.047131 3.898544 2.898998 12 H 2.765551 3.147344 3.334647 3.997548 3.577319 13 H 3.400358 4.158857 3.877176 4.834046 3.569256 14 C 3.046666 3.897960 2.711231 3.437223 2.119379 15 H 3.876914 4.833655 3.400144 4.158519 2.390844 16 H 3.333418 3.996076 2.764794 3.146586 2.402220 6 7 8 9 10 6 H 0.000000 7 H 1.852501 0.000000 8 C 2.671770 3.916738 0.000000 9 H 2.095056 3.728151 1.100759 0.000000 10 H 3.728354 4.996520 1.098891 1.852566 0.000000 11 C 2.917044 3.680975 2.118892 2.368370 2.576163 12 H 3.802588 4.347737 2.402009 3.042006 2.547746 13 H 3.250229 4.379208 2.390662 2.315352 2.602216 14 C 2.368984 2.576676 2.898368 2.916579 3.680384 15 H 2.315975 2.602172 3.569054 3.250242 4.379120 16 H 3.042389 2.548354 3.576131 3.801734 4.346533 11 12 13 14 15 11 C 0.000000 12 H 1.099645 0.000000 13 H 1.100221 1.858134 0.000000 14 C 1.382855 2.154624 2.154989 0.000000 15 H 2.154960 3.101049 2.482861 1.100213 0.000000 16 H 2.154655 2.482734 3.101213 1.099636 1.858170 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 1.253547 0.701421 -0.286575 2 1 0 1.840496 1.226651 -1.057079 3 6 0 1.256678 -0.696065 -0.286568 4 1 0 1.845968 -1.218678 -1.057069 5 6 0 0.386854 -1.413614 0.512257 6 1 0 0.091716 -1.047521 1.507566 7 1 0 0.277675 -2.497773 0.370047 8 6 0 0.380416 1.415038 0.512168 9 1 0 0.086935 1.047530 1.507395 10 1 0 0.266638 2.498735 0.369982 11 6 0 -1.457538 0.688432 -0.251818 12 1 0 -1.303964 1.239028 -1.191221 13 1 0 -2.003533 1.236918 0.530191 14 6 0 -1.454335 -0.694420 -0.252301 15 1 0 -1.998043 -1.245937 0.529159 16 1 0 -1.297626 -1.243698 -1.191948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763633 3.8585295 2.4541012 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1996796497 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: C:\Documents and Settings\rs307\My Documents\Module 3\diels alder\butadiene_TSopt.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=879586. SCF Done: E(RAM1) = 0.111654675329 A.U. after 2 cycles Convg = 0.1229D-08 -V/T = 1.0021 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=803058. 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=2.51D-07 Max=2.07D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.86D-08 Max=3.81D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.52D-09 Max=4.91D-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 -1.17082 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61837 -0.58400 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165173 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165081 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169159 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.897615 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897619 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892013 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895393 0.000000 0.000000 0.000000 14 C 0.000000 4.212132 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.892006 Mulliken atomic charges: 1 1 C -0.165173 2 H 0.121458 3 C -0.165081 4 H 0.121455 5 C -0.169159 6 H 0.109928 7 H 0.102385 8 C -0.169089 9 H 0.109923 10 H 0.102381 11 C -0.212105 12 H 0.107987 13 H 0.104607 14 C -0.212132 15 H 0.104622 16 H 0.107994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043715 3 C -0.043626 5 C 0.043154 8 C 0.043215 11 C 0.000488 14 C 0.000484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169027 2 H 0.101532 3 C -0.168812 4 H 0.101515 5 C -0.032891 6 H 0.044904 7 H 0.067308 8 C -0.032732 9 H 0.044877 10 H 0.067323 11 C -0.129059 12 H 0.052422 13 H 0.064593 14 C -0.128989 15 H 0.064607 16 H 0.052392 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067495 2 H 0.000000 3 C -0.067297 4 H 0.000000 5 C 0.079321 6 H 0.000000 7 H 0.000000 8 C 0.079467 9 H 0.000000 10 H 0.000000 11 C -0.012044 12 H 0.000000 13 H 0.000000 14 C -0.011991 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= -0.5462 Y= -0.0013 Z= 0.1265 Tot= 0.5606 N-N= 1.421996796497D+02 E-N=-2.092178823744D+02 KE=-5.255001344717D+01 Exact polarizability: 66.771 -0.022 74.364 -8.387 -0.022 41.024 Approx polarizability: 55.356 -0.020 63.272 -7.295 -0.018 28.359 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 --- -956.5718 -1.6682 -0.1042 -0.0348 -0.0032 0.4681 Low frequencies --- 3.1601 146.9859 246.6029 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3268601 1.4068155 1.2374074 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 -- -956.5718 146.9855 246.6029 Red. masses -- 6.2242 1.9526 4.8584 Frc consts -- 3.3556 0.0249 0.1741 IR Inten -- 5.6093 0.2692 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 1 -0.12 -0.05 -0.13 -0.02 -0.09 -0.11 -0.22 -0.04 -0.09 3 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 4 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 5 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 6 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 12 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 15 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 16 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 4 5 6 A A A Frequencies -- 272.3968 389.5170 422.1565 Red. masses -- 2.8219 2.8255 2.0653 Frc consts -- 0.1234 0.2526 0.2169 IR Inten -- 0.4643 0.0432 2.4994 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 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.01 0.35 3 6 0.17 0.00 0.09 0.10 0.00 -0.06 -0.11 -0.03 -0.12 4 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 5 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 6 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 7 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 9 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 -0.28 0.02 -0.12 10 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 12 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 15 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 16 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 7 8 9 A A A Frequencies -- 505.8803 629.6449 685.4687 Red. masses -- 3.5544 2.0822 1.0990 Frc consts -- 0.5359 0.4864 0.3042 IR Inten -- 0.8449 0.5537 1.2992 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 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 0.25 -0.06 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 6 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 7 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 -0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 10 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 13 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.12 0.29 16 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5588 816.8483 876.3606 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3587 0.4924 0.4629 IR Inten -- 20.2781 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 0.03 -0.01 0.00 0.00 2 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 3 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 5 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 6 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 7 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 12 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 13 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 14 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 15 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 16 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1945 923.2267 938.4391 Red. masses -- 1.2156 1.1519 1.0718 Frc consts -- 0.6012 0.5784 0.5562 IR Inten -- 2.2985 29.1928 0.9490 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 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 6 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.03 7 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 10 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 15 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 16 17 18 A A A Frequencies -- 984.3506 992.5186 1046.4373 Red. masses -- 1.4585 1.2844 1.0830 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6445 2.4792 1.3759 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 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 5 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 6 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.09 -0.15 7 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 10 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 12 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 16 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 19 20 21 A A A Frequencies -- 1088.5255 1100.6475 1101.1551 Red. masses -- 1.5754 1.2087 1.3575 Frc consts -- 1.0998 0.8627 0.9698 IR Inten -- 0.1026 34.7830 0.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 -0.02 0.03 -0.02 -0.04 0.01 2 1 0.01 0.21 0.02 -0.01 -0.06 -0.01 0.00 -0.13 -0.04 3 6 -0.02 0.06 0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 4 1 -0.01 0.21 -0.02 -0.01 0.03 0.00 0.00 -0.14 0.04 5 6 -0.04 -0.09 -0.05 -0.07 0.02 -0.05 -0.05 0.06 -0.02 6 1 0.37 0.23 -0.02 0.36 -0.07 0.12 0.20 -0.18 0.13 7 1 -0.21 -0.11 0.36 0.30 -0.04 0.12 0.35 0.01 -0.03 8 6 0.04 -0.09 0.05 -0.06 -0.01 -0.04 0.06 0.06 0.03 9 1 -0.37 0.22 0.02 0.31 0.03 0.09 -0.28 -0.19 -0.16 10 1 0.21 -0.11 -0.36 0.22 0.04 0.12 -0.41 0.00 0.00 11 6 0.04 0.01 0.01 -0.03 0.00 -0.02 0.08 0.02 0.03 12 1 -0.19 -0.01 -0.04 0.32 0.10 0.10 -0.34 -0.05 -0.09 13 1 -0.12 -0.04 -0.06 0.28 0.08 0.14 -0.31 -0.11 -0.15 14 6 -0.04 0.01 -0.01 -0.05 0.01 -0.02 -0.07 0.01 -0.02 15 1 0.12 -0.04 0.06 0.34 -0.10 0.17 0.24 -0.09 0.11 16 1 0.20 -0.01 0.04 0.38 -0.11 0.12 0.26 -0.03 0.06 22 23 24 A A A Frequencies -- 1170.6258 1208.3051 1268.0117 Red. masses -- 1.4779 1.1968 1.1693 Frc consts -- 1.1932 1.0295 1.1077 IR Inten -- 0.0802 0.2399 0.4081 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 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 6 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 7 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 9 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 10 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 16 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6914 1370.8178 1393.0654 Red. masses -- 1.1971 1.2479 1.1026 Frc consts -- 1.2925 1.3816 1.2607 IR Inten -- 0.0224 0.4075 0.7265 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 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.04 0.13 0.03 3 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 4 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 5 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 6 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 7 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 8 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 10 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.02 0.40 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 1 -0.07 0.38 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 13 1 0.08 0.39 -0.16 -0.02 0.26 -0.17 0.02 0.17 -0.12 14 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 0.08 -0.39 -0.16 -0.02 -0.26 -0.17 -0.02 0.17 0.12 16 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6085 1484.0485 1540.7011 Red. masses -- 1.1157 1.8381 3.7976 Frc consts -- 1.2803 2.3852 5.3112 IR Inten -- 0.2978 0.9737 3.6759 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 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 3 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 4 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 5 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 6 1 0.08 0.17 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 7 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 8 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 9 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 10 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 14 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 15 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 16 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.6725 1720.4666 3144.6347 Red. masses -- 6.6519 8.8675 1.0978 Frc consts -- 11.1892 15.4647 6.3961 IR Inten -- 3.8897 0.0635 0.0040 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 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 5 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 6 1 -0.07 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 8 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 9 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 10 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 16 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 34 35 36 A A A Frequencies -- 3149.1091 3150.6105 3174.1894 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3907 6.3834 6.5812 IR Inten -- 3.0191 0.7894 7.6345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 2 1 0.13 0.12 -0.16 0.20 0.18 -0.25 0.04 0.03 -0.05 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 0.15 -0.14 -0.19 -0.18 0.16 0.23 0.03 -0.03 -0.04 5 6 0.01 -0.04 -0.05 -0.01 0.03 0.03 0.00 0.00 0.00 6 1 -0.17 0.19 0.55 0.13 -0.14 -0.42 0.00 0.00 0.01 7 1 0.04 0.32 0.02 -0.03 -0.25 -0.02 0.01 0.05 0.01 8 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 9 1 -0.15 -0.17 0.49 -0.15 -0.17 0.49 0.00 0.00 0.01 10 1 0.04 -0.29 0.02 0.04 -0.30 0.02 0.01 -0.05 0.01 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.01 0.02 -0.03 -0.02 -0.08 0.12 -0.05 -0.22 0.33 13 1 0.03 -0.03 -0.05 -0.08 0.08 0.11 -0.28 0.30 0.40 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.02 0.02 -0.03 0.08 0.09 -0.12 -0.28 -0.30 0.40 16 1 0.00 -0.01 -0.01 0.02 -0.08 -0.12 -0.05 0.22 0.33 37 38 39 A A A Frequencies -- 3174.5772 3183.4477 3187.2324 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4426 6.4832 6.2882 IR Inten -- 12.3581 42.2160 18.3044 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 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 3 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.43 -0.35 0.31 0.45 -0.04 0.04 0.06 5 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 -0.02 0.03 0.06 7 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 8 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 10 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 12 1 0.00 -0.01 0.03 0.01 0.02 -0.04 -0.09 -0.28 0.49 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 15 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 16 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 -0.09 0.28 0.49 40 41 42 A A A Frequencies -- 3195.8811 3197.8274 3198.5496 Red. masses -- 1.0518 1.0550 1.0504 Frc consts -- 6.3295 6.3562 6.3317 IR Inten -- 2.3550 4.3814 40.5422 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 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 5 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 6 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.21 7 1 0.05 0.47 0.07 0.06 0.61 0.09 0.04 0.36 0.05 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 9 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.21 10 1 -0.05 0.46 -0.07 0.07 -0.60 0.09 -0.04 0.37 -0.05 11 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 12 1 -0.05 -0.16 0.29 -0.01 -0.03 0.05 0.06 0.20 -0.35 13 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 -0.19 0.18 0.27 14 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 15 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 0.19 0.18 -0.27 16 1 0.05 -0.16 -0.29 -0.01 0.03 0.06 -0.06 0.19 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.38377 467.72772 735.39803 X 0.99964 -0.00095 -0.02693 Y 0.00095 1.00000 -0.00007 Z 0.02693 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37636 3.85853 2.45410 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.2 (Joules/Mol) 88.86788 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.48 354.81 391.92 560.43 607.39 (Kelvin) 727.85 905.92 986.24 1049.67 1175.26 1260.89 1318.20 1328.32 1350.20 1416.26 1428.01 1505.59 1566.14 1583.58 1584.31 1684.27 1738.48 1824.38 1947.66 1972.30 2004.31 2007.97 2135.21 2216.72 2431.06 2475.36 4524.42 4530.86 4533.02 4566.94 4567.50 4580.27 4585.71 4598.15 4600.95 4601.99 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.575 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 10.993 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208340D-51 -51.681227 -119.000422 Total V=0 0.287943D+14 13.459306 30.991198 Vib (Bot) 0.528714D-64 -64.276779 -148.002753 Vib (Bot) 1 0.138071D+01 0.140101 0.322595 Vib (Bot) 2 0.792708D+00 -0.100887 -0.232300 Vib (Bot) 3 0.708615D+00 -0.149589 -0.344442 Vib (Bot) 4 0.461066D+00 -0.336237 -0.774214 Vib (Bot) 5 0.415248D+00 -0.381693 -0.878880 Vib (Bot) 6 0.323186D+00 -0.490548 -1.129527 Vib (V=0) 0.730725D+01 0.863754 1.988867 Vib (V=0) 1 0.196845D+01 0.294125 0.677247 Vib (V=0) 2 0.143722D+01 0.157524 0.362712 Vib (V=0) 3 0.136726D+01 0.135850 0.312807 Vib (V=0) 4 0.118013D+01 0.071931 0.165628 Vib (V=0) 5 0.114995D+01 0.060678 0.139716 Vib (V=0) 6 0.109536D+01 0.039555 0.091080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129755 11.811697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005749 -0.000059373 0.000016295 2 1 -0.000001401 0.000000460 0.000000904 3 6 -0.000005799 0.000039913 -0.000003928 4 1 0.000002408 0.000000926 0.000000575 5 6 0.000017078 0.000039652 -0.000034646 6 1 0.000019003 0.000000948 0.000023213 7 1 0.000000367 0.000000856 0.000005669 8 6 0.000013321 -0.000005965 -0.000012438 9 1 -0.000016511 0.000003883 -0.000005473 10 1 -0.000004374 0.000000413 -0.000006891 11 6 -0.000007958 0.000109336 0.000023611 12 1 -0.000003323 0.000002995 0.000008905 13 1 0.000004550 -0.000005357 -0.000011368 14 6 -0.000021526 -0.000125660 -0.000000736 15 1 -0.000007637 -0.000002371 -0.000003888 16 1 0.000006055 -0.000000654 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125660 RMS 0.000028668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096627 RMS 0.000013651 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08812 0.00173 0.01110 0.01180 0.01183 Eigenvalues --- 0.01744 0.01764 0.01852 0.02054 0.02463 Eigenvalues --- 0.03184 0.03195 0.03505 0.04085 0.04149 Eigenvalues --- 0.04546 0.04842 0.05133 0.05371 0.05779 Eigenvalues --- 0.06223 0.06699 0.06932 0.08807 0.11505 Eigenvalues --- 0.11660 0.13015 0.15844 0.33066 0.33230 Eigenvalues --- 0.34635 0.34654 0.35457 0.35974 0.36425 Eigenvalues --- 0.36610 0.36642 0.37421 0.46337 0.60916 Eigenvalues --- 0.60961 0.726051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R8 D8 D11 D5 1 0.52422 0.52386 -0.19228 0.19220 -0.17504 D14 D39 D43 A17 A11 1 0.17492 -0.17215 0.17203 -0.17200 -0.17185 Angle between quadratic step and forces= 80.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028728 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64087 -0.00005 0.00000 -0.00002 -0.00002 2.64085 R3 2.61138 0.00002 0.00000 -0.00004 -0.00004 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61137 -0.00001 0.00000 -0.00004 -0.00004 2.61134 R6 2.08022 -0.00002 0.00000 -0.00007 -0.00007 2.08015 R7 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R8 4.00505 -0.00003 0.00000 -0.00022 -0.00022 4.00483 R9 4.47673 -0.00002 0.00000 -0.00045 -0.00045 4.47628 R10 2.08013 0.00001 0.00000 0.00001 0.00001 2.08015 R11 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R12 4.00413 -0.00001 0.00000 0.00070 0.00070 4.00483 R13 4.47557 0.00001 0.00000 0.00071 0.00071 4.47628 R14 2.07803 0.00001 0.00000 -0.00002 -0.00002 2.07801 R15 2.07912 0.00001 0.00000 -0.00001 -0.00001 2.07911 R16 2.61322 0.00010 0.00000 0.00011 0.00011 2.61333 R17 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A2 2.08819 0.00000 0.00000 0.00002 0.00002 2.08820 A3 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11513 0.00000 0.00000 -0.00006 -0.00006 2.11507 A6 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A7 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A8 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A9 1.73360 0.00002 0.00000 0.00019 0.00019 1.73379 A10 2.00257 0.00000 0.00000 0.00007 0.00007 2.00265 A11 1.55120 0.00001 0.00000 -0.00012 -0.00012 1.55107 A12 1.77399 -0.00001 0.00000 -0.00007 -0.00007 1.77392 A13 2.11606 0.00000 0.00000 0.00009 0.00009 2.11615 A14 2.09428 0.00000 0.00000 0.00010 0.00010 2.09438 A15 1.73410 0.00000 0.00000 -0.00030 -0.00030 1.73379 A16 2.00274 0.00000 0.00000 -0.00009 -0.00009 2.00265 A17 1.55103 0.00001 0.00000 0.00004 0.00004 1.55107 A18 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A19 1.58597 0.00000 0.00000 -0.00019 -0.00019 1.58578 A20 1.57403 0.00001 0.00000 -0.00016 -0.00016 1.57387 A21 1.91881 -0.00001 0.00000 0.00003 0.00003 1.91884 A22 2.01185 0.00000 0.00000 0.00014 0.00014 2.01199 A23 2.09449 0.00000 0.00000 0.00006 0.00006 2.09455 A24 2.09430 -0.00001 0.00000 -0.00006 -0.00006 2.09424 A25 1.91902 -0.00003 0.00000 -0.00018 -0.00018 1.91884 A26 1.57378 0.00001 0.00000 0.00010 0.00010 1.57387 A27 1.58575 0.00001 0.00000 0.00003 0.00003 1.58578 A28 2.09427 0.00000 0.00000 -0.00003 -0.00003 2.09424 A29 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A30 2.01194 0.00000 0.00000 0.00006 0.00006 2.01199 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.96471 0.00000 0.00000 0.00004 0.00004 -2.96467 D3 2.96460 0.00001 0.00000 0.00007 0.00007 2.96467 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D5 -2.71632 0.00001 0.00000 -0.00019 -0.00019 -2.71651 D6 0.01116 0.00000 0.00000 0.00007 0.00007 0.01123 D7 1.91947 0.00000 0.00000 -0.00007 -0.00007 1.91940 D8 0.60444 0.00000 0.00000 -0.00026 -0.00026 0.60419 D9 -2.95126 -0.00001 0.00000 0.00001 0.00001 -2.95126 D10 -1.04295 -0.00001 0.00000 -0.00014 -0.00014 -1.04308 D11 -0.60441 0.00000 0.00000 0.00022 0.00022 -0.60419 D12 2.95103 0.00001 0.00000 0.00022 0.00022 2.95126 D13 1.04289 0.00002 0.00000 0.00019 0.00019 1.04308 D14 2.71625 -0.00001 0.00000 0.00027 0.00027 2.71651 D15 -0.01149 0.00001 0.00000 0.00026 0.00026 -0.01123 D16 -1.91963 0.00001 0.00000 0.00023 0.00023 -1.91940 D17 -0.90504 0.00000 0.00000 0.00030 0.00030 -0.90475 D18 -3.03785 0.00000 0.00000 0.00033 0.00033 -3.03753 D19 1.23329 0.00000 0.00000 0.00027 0.00027 1.23356 D20 1.21562 0.00000 0.00000 0.00026 0.00026 1.21588 D21 -0.91719 0.00000 0.00000 0.00029 0.00029 -0.91690 D22 -2.92923 0.00000 0.00000 0.00023 0.00023 -2.92900 D23 -3.05966 0.00000 0.00000 0.00030 0.00030 -3.05936 D24 1.09072 0.00000 0.00000 0.00033 0.00033 1.09105 D25 -0.92132 0.00000 0.00000 0.00027 0.00027 -0.92105 D26 -1.23412 0.00000 0.00000 0.00056 0.00056 -1.23356 D27 3.03711 0.00000 0.00000 0.00042 0.00042 3.03753 D28 0.90420 0.00000 0.00000 0.00055 0.00055 0.90475 D29 2.92851 0.00000 0.00000 0.00048 0.00048 2.92900 D30 0.91655 0.00000 0.00000 0.00034 0.00034 0.91690 D31 -1.21636 0.00000 0.00000 0.00047 0.00047 -1.21588 D32 0.92049 0.00000 0.00000 0.00056 0.00056 0.92105 D33 -1.09147 0.00000 0.00000 0.00043 0.00043 -1.09105 D34 3.05880 0.00001 0.00000 0.00055 0.00055 3.05936 D35 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D36 1.78615 -0.00001 0.00000 -0.00053 -0.00053 1.78562 D37 -1.80033 0.00000 0.00000 -0.00044 -0.00044 -1.80077 D38 1.80149 -0.00001 0.00000 -0.00071 -0.00071 1.80077 D39 -2.69607 -0.00001 0.00000 -0.00072 -0.00072 -2.69679 D40 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D41 -1.78531 0.00000 0.00000 -0.00031 -0.00031 -1.78562 D42 0.00032 -0.00001 0.00000 -0.00032 -0.00032 0.00000 D43 2.69703 0.00000 0.00000 -0.00023 -0.00023 2.69679 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-3.044835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1194 -DE/DX = 0.0 ! ! R9 R(6,14) 2.369 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1189 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3684 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3915 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6442 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.1862 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.392 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1879 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6429 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.2482 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.0017 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.328 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.739 -DE/DX = 0.0 ! ! A11 A(6,5,14) 88.877 -DE/DX = 0.0 ! ! A12 A(7,5,14) 101.642 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.2413 -DE/DX = 0.0 ! ! A14 A(1,8,10) 119.9934 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.3564 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7483 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8675 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6371 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.8696 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1852 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9399 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2706 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0053 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9947 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9516 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.1708 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.8567 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9926 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.009 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2755 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0004 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.8654 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.859 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.006 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -155.6337 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.6394 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 109.9777 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 34.6321 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -169.0948 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -59.7565 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -34.6304 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 169.0816 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 59.7533 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 155.6294 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -0.6585 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -109.9869 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -51.8552 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) -174.0563 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) 70.6623 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 69.6502 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -52.5508 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) -167.8323 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) -175.3055 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) 62.4935 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -52.788 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) -70.7097 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) 174.0134 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 51.8067 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 167.7915 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 52.5146 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6922 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 52.7402 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -62.5368 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2565 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) 0.0299 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.3389 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -103.1514 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 103.2175 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.4734 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0363 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.2906 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0185 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.5282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-15|Freq|RAM1|ZDO|C6H10|RS307|18-Feb-2010|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Req uired||0,1|C,-0.0380481724,0.6844943662,0.5448027465|H,0.1268888108,1. 2007324891,1.5041495281|C,-0.0342669704,-0.7129398233,0.5329356342|H,0 .1335105892,-1.2445061589,1.4833808875|C,-0.0271211887,-1.4184604586,- 0.6552483077|H,-0.5589992924,-1.0455890927,-1.5439788981|H,0.155999255 4,-2.5019649037,-0.6498266947|C,-0.0346502261,1.4100865346,-0.63125072 16|H,-0.5644907256,1.049383285,-1.5261426771|H,0.1424035817,2.49435523 54,-0.607254427|C,1.7772127486,0.6995926773,-1.4691384477|H,2.36028617 33,1.2450265169,-0.7129993299|H,1.5714812035,1.2566274201,-2.395352870 8|C,1.781242767,-0.6832102571,-1.480472283|H,1.5790148682,-1.226138154 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 13:18:56 2010.